# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Ti-DTBB
_database_code_depnum_ccdc_archive 'CCDC 2215563'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H210 N2 O36 Ti10'
_chemical_formula_sum            'C126 H210 N2 O36 Ti10'
_chemical_formula_weight         2807.95
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.7345(4)
_cell_length_b                   16.7320(4)
_cell_length_c                   17.2068(6)
_cell_angle_alpha                83.659(2)
_cell_angle_beta                 66.309(3)
_cell_angle_gamma                89.939(2)
_cell_volume                     4118.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9010
_cell_measurement_theta_min      3.7500
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54048
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.213
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  Xcaibur,Eos,Gemini
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12597
_reflns_number_total             19458
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         19458
_refine_ls_number_restraints     759
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.070
_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)+(0.0654P)²+1.7221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1460
_refine_special_details          ?
_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
 C59-C58
 1.5 with sigma of 0.02
 C40-C38 = C39A-C38 = C39-C38 = C41A-C38 = C41-C38 = C40A-C38
 1.52 with sigma of 0.02
 C26-C23 = C25A-C23 = C25-C23 = C24A-C23 = C24-C23 = C26A-C23
 1.52 with sigma of 0.02
 C11-C10 = C8-C11 = C9-C11
 1.52 with sigma of 0.02
 C11A-C10A = C9A-C11A = C8A-C11A
 1.52 with sigma of 0.02
 C14-C12 = C14A-C12 = C13-C12 = C13A-C12 = C15-C12 = C15A-C12
 1.52 with sigma of 0.02
 C29A-C27 = C30-C27 = C30A-C27 = C28-C27 = C28A-C27 = C29-C27
 1.52 with sigma of 0.02
 C57-C55 = C56A-C55A = C57A-C55A = C56-C55
 1.52 with sigma of 0.02
 C56-C55 = C55-C57
 1.52 with sigma of 0.02
 C59-C58 = C58-C60
 1.52 with sigma of 0.02
 C59A-C58A = C58A-C60A
 1.52 with sigma of 0.02
 C53-C64 = C64-C54
 1.52 with sigma of 0.02
 C54A-C64A = C64A-C53A
 1.52 with sigma of 0.02
 C56-C57
 2.633 with sigma of 0.04
 C59A-C60A
 2.633 with sigma of 0.04
 C59-C60
 2.633 with sigma of 0.04
 C53-C54
 2.633 with sigma of 0.04
 C54A-C53A
 2.633 with sigma of 0.04
 C38-C36 \\sim C38-C39 \\sim C38-C40 \\sim C38-C41 \\sim C38-C41A \\sim
C38-C40A \\sim C38-C39A
 with sigma of 0.02
 C39-C40 \\sim C39-C41 \\sim C40-C41 \\sim C41A-C40A \\sim C41A-C39A \\sim
C40A-C39A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26A \\sim C25-C26 \\sim C25A-C26A
 with sigma of 0.04
 C23-C24 \\sim C23-C24A \\sim C23-C25 \\sim C23-C25A \\sim C23-C26 \\sim
C23-C26A \\sim C23-C19
 with sigma of 0.02
 C11A-C8A \\sim C11A-C10A \\sim C11A-C9A \\sim C11A-C4
 with sigma of 0.02
 C8-C9 \\sim C8-C10 \\sim C9-C10
 with sigma of 0.04
 C11-C4 \\sim C11-C8 \\sim C11-C9 \\sim C11-C10
 with sigma of 0.02
 C8A-C10A \\sim C8A-C9A \\sim C10A-C9A
 with sigma of 0.04
 C4-C11A \\sim C4-C11
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A \\sim C13-C14 \\sim C13A-C14A
 with sigma of 0.04
 C12-C15 \\sim C12-C15A \\sim C12-C13 \\sim C12-C13A \\sim C12-C6 \\sim C12-C14
\\sim C12-C14A
 with sigma of 0.02
 C27-C21 \\sim C27-C28 \\sim C27-C29 \\sim C27-C30 \\sim C27-C29A \\sim
C27-C30A \\sim C27-C28A
 with sigma of 0.02
 C28-C29 \\sim C28-C30 \\sim C29-C30 \\sim C29A-C30A \\sim C29A-C28A \\sim
C30A-C28A
 with sigma of 0.04
 O16-C55 \\sim O16-C55A
 with sigma of 0.02
 O17-C58 \\sim O17-C58A
 with sigma of 0.02
 O15-C64A \\sim O15-C64
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C14A \\sim C12 \\sim C15A \\sim C13A \\sim C6: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C29A \\sim C27 \\sim C28A \\sim C30A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C42 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 2A
Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C4) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 C39, C41, C40, C38, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41A, C39A, C40A, C36, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C23, C24A, C25A, C26A, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C23, C24, C25, C26, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C8A, C10A, C9A, C11A, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C8, C9, C10, C11, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C12, C13A, C14A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14A, C12, C15A, C13A, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C55, C57, C56, O16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C55A, C57A, C56A, O16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C60A, C58A, C59A, O17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C59, C58, C60, O17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C53, C64, C54, O15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C54A, C64A, C53A, O15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(1)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(3)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3)
 Sof(C11A)=1-FVAR(4)
 Sof(C11)=FVAR(4)
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(5)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(5)
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(6)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(6)
 Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=Sof(C55A)=Sof(H55A)=Sof(C56A)=
 Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(7)
 Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(H57C)=FVAR(7)
 Sof(C58A)=Sof(H58A)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C59A)=
 Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(8)
 Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=
 Sof(H60B)=Sof(H60C)=FVAR(8)
 Sof(C64A)=Sof(H64A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=
 Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(9)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C64)=Sof(H64)=FVAR(9)
6.a Ternary CH refined with riding coordinates:
 C46(H46), C49(H49), C55(H55), C58(H58), C55A(H55A), C58A(H58A), C64(H64),
 C64A(H64A)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C18(H18), C20(H20), C22(H22), C33(H33), C35(H35),
 C37(H37), C61(H61)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C41A(H41D,H41E,H41F), C40A(H40D,H40E,H40F), C39A(H39D,H39E,H39F),
 C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C8A(H8AA,
 H8AB,H8AC), C10A(H10D,H10E,H10F), C9A(H9AA,H9AB,H9AC), C13A(H13D,H13E,H13F),
 C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C29A(H29D,H29E,H29F), C30A(H30D,
 H30E,H30F), C28A(H28D,H28E,H28F), C57A(H57D,H57E,H57F), C56A(H56D,H56E,H56F),
 C60A(H60D,H60E,H60F), C59A(H59D,H59E,H59F), C53A(H53D,H53E,H53F), C54A(H54D,
 H54E,H54F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.45409(3) 0.32067(2) -0.07213(3) 0.02931(11) Uani 1 1 d . . . . .
Ti2 Ti 0.34212(3) 0.44705(2) 0.03769(3) 0.02694(10) Uani 1 1 d . . . . .
Ti3 Ti 0.48372(3) 0.39342(2) 0.11272(2) 0.02521(10) Uani 1 1 d . . . . .
Ti4 Ti 0.37698(3) 0.51952(3) 0.22427(3) 0.03134(11) Uani 1 1 d . . . . .
Ti5 Ti 0.58653(3) 0.52413(3) 0.15415(3) 0.03238(11) Uani 1 1 d . . . . .
O1 O 0.52461(11) 0.40366(9) -0.15593(10) 0.0305(4) Uani 1 1 d . . . . .
O2 O 0.34908(11) 0.39592(9) -0.06274(10) 0.0307(4) Uani 1 1 d . . . . .
O3 O 0.45598(10) 0.37170(9) 0.01996(9) 0.0264(3) Uani 1 1 d . . . . .
O4 O 0.38300(10) 0.47293(9) 0.12037(9) 0.0257(3) Uani 1 1 d . . . . .
O5 O 0.58625(10) 0.47004(9) 0.05467(10) 0.0265(3) Uani 1 1 d . . . . .
O6 O 0.47804(11) 0.45145(9) 0.21389(9) 0.0293(3) Uani 1 1 d . . . . .
O7 O 0.26581(12) 0.33825(10) 0.10227(11) 0.0378(4) Uani 1 1 d . . . . .
O8 O 0.34511(13) 0.24779(10) 0.01602(12) 0.0391(4) Uani 1 1 d . . . . .
O9 O 0.37190(11) 0.32611(10) 0.20764(10) 0.0339(4) Uani 1 1 d . . . . .
O10 O 0.28694(12) 0.41970(10) 0.28506(11) 0.0401(4) Uani 1 1 d . . . . .
O11 O 0.41976(14) 0.27997(10) -0.16671(11) 0.0424(4) Uani 1 1 d . . . . .
O12 O 0.41560(14) 0.39865(11) -0.24015(12) 0.0448(5) Uani 1 1 d . . . . .
O13 O 0.53584(13) 0.24355(10) -0.08527(12) 0.0434(4) Uani 1 1 d . . . . .
O14 O 0.54835(12) 0.30724(10) 0.12394(11) 0.0362(4) Uani 1 1 d . . . . .
O15 O 0.67381(14) 0.47117(12) 0.17610(13) 0.0500(5) Uani 1 1 d D . . . .
O16 O 0.34331(15) 0.55522(11) 0.32608(11) 0.0498(5) Uani 1 1 d D . . . .
O17 O 0.23156(12) 0.49177(11) 0.07196(12) 0.0426(4) Uani 1 1 d D . . . .
O18 O 0.28246(13) 0.59647(11) 0.20384(12) 0.0435(4) Uani 1 1 d . . . . .
N1 N 0.23386(16) 0.68177(14) 0.12145(15) 0.0490(6) Uani 1 1 d . . . . .
C1 C 0.4159(2) 0.32255(17) -0.23100(17) 0.0417(6) Uani 1 1 d . . . . .
C2 C 0.4097(2) 0.27871(17) -0.29981(18) 0.0466(7) Uani 1 1 d . . . . .
C3 C 0.3896(3) 0.19686(19) -0.2853(2) 0.0600(9) Uani 1 1 d . . . . .
H3 H 0.381428 0.169084 -0.232693 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3814(3) 0.1552(2) -0.3469(2) 0.0745(10) Uani 1 1 d D U . . .
C5 C 0.3966(3) 0.1991(2) -0.4258(2) 0.0789(12) Uani 1 1 d . . . . .
H5 H 0.392102 0.172100 -0.468496 0.095 Uiso 1 1 calc R U . . .
C6 C 0.4181(3) 0.2812(2) -0.4428(2) 0.0715(10) Uani 1 1 d D U . . .
C7 C 0.4234(2) 0.32089(19) -0.3782(2) 0.0566(8) Uani 1 1 d . . . . .
H7 H 0.436254 0.376215 -0.387545 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4528(10) 0.0235(6) -0.3292(12) 0.166(5) Uani 0.551(10) 1 d D U P A 1
H8A H 0.443721 -0.034007 -0.323031 0.249 Uiso 0.551(10) 1 calc R U P A 1
H8B H 0.463757 0.038736 -0.281735 0.249 Uiso 0.551(10) 1 calc R U P A 1
H8C H 0.505314 0.040790 -0.381440 0.249 Uiso 0.551(10) 1 calc R U P A 1
C9 C 0.2839(11) 0.0413(8) -0.2448(8) 0.158(5) Uani 0.551(10) 1 d D U P A 1
H9A H 0.269555 -0.015593 -0.235594 0.236 Uiso 0.551(10) 1 calc R U P A 1
H9B H 0.230885 0.069688 -0.244857 0.236 Uiso 0.551(10) 1 calc R U P A 1
H9C H 0.299753 0.056489 -0.199880 0.236 Uiso 0.551(10) 1 calc R U P A 1
C10 C 0.3374(13) 0.0305(7) -0.3972(8) 0.152(5) Uani 0.551(10) 1 d D U P A 1
H10A H 0.387550 0.039987 -0.452760 0.227 Uiso 0.551(10) 1 calc R U P A 1
H10B H 0.283906 0.057516 -0.398087 0.227 Uiso 0.551(10) 1 calc R U P A 1
H10C H 0.322545 -0.026275 -0.382156 0.227 Uiso 0.551(10) 1 calc R U P A 1
C11 C 0.3666(10) 0.0628(6) -0.3313(7) 0.105(3) Uani 0.53(4) 1 d D U P A 1
C12 C 0.4352(4) 0.3270(3) -0.5301(3) 0.0978(12) Uani 1 1 d D U . . .
C13 C 0.4287(7) 0.2749(5) -0.5934(4) 0.112(3) Uani 0.674(8) 1 d D U P B 1
H13A H 0.367032 0.250912 -0.572389 0.167 Uiso 0.674(8) 1 calc R U P B 1
H13B H 0.472527 0.233363 -0.601098 0.167 Uiso 0.674(8) 1 calc R U P B 1
H13C H 0.442529 0.307205 -0.647058 0.167 Uiso 0.674(8) 1 calc R U P B 1
C14 C 0.3556(7) 0.3854(6) -0.5162(5) 0.148(4) Uani 0.674(8) 1 d D U P B 1
H14A H 0.363671 0.414971 -0.570009 0.222 Uiso 0.674(8) 1 calc R U P B 1
H14B H 0.356683 0.422291 -0.477606 0.222 Uiso 0.674(8) 1 calc R U P B 1
H14C H 0.297097 0.355344 -0.492477 0.222 Uiso 0.674(8) 1 calc R U P B 1
C15 C 0.5240(8) 0.3765(9) -0.5654(6) 0.171(4) Uani 0.674(8) 1 d D U P B 1
H15A H 0.533487 0.403599 -0.620619 0.256 Uiso 0.674(8) 1 calc R U P B 1
H15B H 0.574526 0.342291 -0.570674 0.256 Uiso 0.674(8) 1 calc R U P B 1
H15C H 0.521101 0.415601 -0.527651 0.256 Uiso 0.674(8) 1 calc R U P B 1
C16 C 0.30334(17) 0.34760(15) 0.26951(15) 0.0343(5) Uani 1 1 d . . . . .
C17 C 0.23941(19) 0.28233(16) 0.33178(17) 0.0435(7) Uani 1 1 d . . . . .
C18 C 0.1708(2) 0.3007(2) 0.4078(2) 0.0620(9) Uani 1 1 d . . . . .
H18 H 0.159468 0.354202 0.416597 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1191(3) 0.2402(2) 0.4705(2) 0.0788(12) Uani 1 1 d D . . . .
C20 C 0.1365(3) 0.1611(2) 0.4545(2) 0.0785(12) Uani 1 1 d . . . . .
H20 H 0.101402 0.120124 0.496232 0.094 Uiso 1 1 calc R U . . .
C21 C 0.2041(2) 0.14022(18) 0.3788(2) 0.0587(8) Uani 1 1 d D . . . .
C22 C 0.2547(2) 0.20268(17) 0.31733(18) 0.0458(7) Uani 1 1 d . . . . .
H22 H 0.299558 0.190887 0.265535 0.055 Uiso 1 1 calc R U . . .
C23 C 0.0444(3) 0.2591(3) 0.5572(3) 0.1060(14) Uani 1 1 d D U . . .
C24 C 0.0367(6) 0.3491(4) 0.5650(5) 0.137(3) Uani 0.773(7) 1 d D U P C 1
H24A H 0.025492 0.375902 0.517944 0.205 Uiso 0.773(7) 1 calc R U P C 1
H24B H 0.093549 0.370801 0.564209 0.205 Uiso 0.773(7) 1 calc R U P C 1
H24C H -0.013811 0.357298 0.617752 0.205 Uiso 0.773(7) 1 calc R U P C 1
C25 C 0.0663(7) 0.2153(6) 0.6279(4) 0.160(3) Uani 0.773(7) 1 d D U P C 1
H25A H 0.126590 0.233538 0.622191 0.241 Uiso 0.773(7) 1 calc R U P C 1
H25B H 0.065743 0.158507 0.624357 0.241 Uiso 0.773(7) 1 calc R U P C 1
H25C H 0.020439 0.226163 0.682212 0.241 Uiso 0.773(7) 1 calc R U P C 1
C26 C -0.0528(4) 0.2277(5) 0.5674(5) 0.141(3) Uani 0.773(7) 1 d D U P C 1
H26A H -0.099086 0.240847 0.620410 0.212 Uiso 0.773(7) 1 calc R U P C 1
H26B H -0.053204 0.170338 0.567174 0.212 Uiso 0.773(7) 1 calc R U P C 1
H26C H -0.066268 0.252495 0.520798 0.212 Uiso 0.773(7) 1 calc R U P C 1
C27 C 0.2228(3) 0.05189(19) 0.3648(2) 0.0707(10) Uani 1 1 d D U . . .
C28 C 0.2932(8) 0.0424(4) 0.2758(5) 0.115(4) Uani 0.664(9) 1 d D U P D 1
H28A H 0.300747 -0.013823 0.269636 0.172 Uiso 0.664(9) 1 calc R U P D 1
H28B H 0.351700 0.067544 0.266988 0.172 Uiso 0.664(9) 1 calc R U P D 1
H28C H 0.271870 0.067380 0.234426 0.172 Uiso 0.664(9) 1 calc R U P D 1
C29 C 0.2517(9) 0.0120(5) 0.4317(7) 0.142(4) Uani 0.664(9) 1 d D U P D 1
H29A H 0.256059 -0.044640 0.427220 0.213 Uiso 0.664(9) 1 calc R U P D 1
H29B H 0.206493 0.020398 0.487217 0.213 Uiso 0.664(9) 1 calc R U P D 1
H29C H 0.311067 0.034709 0.423666 0.213 Uiso 0.664(9) 1 calc R U P D 1
C30 C 0.1317(5) 0.0077(5) 0.3744(8) 0.128(4) Uani 0.664(9) 1 d D U P D 1
H30A H 0.115617 0.027811 0.327886 0.193 Uiso 0.664(9) 1 calc R U P D 1
H30B H 0.082487 0.017134 0.427528 0.193 Uiso 0.664(9) 1 calc R U P D 1
H30C H 0.140643 -0.048983 0.373896 0.193 Uiso 0.664(9) 1 calc R U P D 1
C31 C 0.27505(18) 0.26938(15) 0.07753(17) 0.0372(6) Uani 1 1 d . . . . .
C32 C 0.1957(2) 0.20793(17) 0.12102(19) 0.0455(7) Uani 1 1 d . . . . .
C33 C 0.1146(2) 0.22709(19) 0.1858(2) 0.0560(8) Uani 1 1 d . . . . .
H33 H 0.111136 0.276658 0.206379 0.067 Uiso 1 1 calc R U . . .
C34 C 0.0379(2) 0.1727(2) 0.2207(3) 0.0726(11) Uani 1 1 d . . . . .
C35 C 0.0471(3) 0.0996(2) 0.1881(3) 0.0755(12) Uani 1 1 d . . . . .
H35 H -0.003716 0.063003 0.210554 0.091 Uiso 1 1 calc R U . . .
C36 C 0.1275(3) 0.07797(19) 0.1242(3) 0.0693(9) Uani 1 1 d D . . . .
C37 C 0.2025(2) 0.13351(17) 0.0910(2) 0.0556(8) Uani 1 1 d . . . . .
H37 H 0.257901 0.120734 0.048256 0.067 Uiso 1 1 calc R U . . .
C38 C 0.1354(4) -0.0041(2) 0.0895(3) 0.0988(13) Uani 1 1 d D . . . .
C39 C 0.1530(11) 0.0126(6) -0.0051(6) 0.129(4) Uani 0.556(10) 1 d D U P E 1
H39A H 0.109124 0.049741 -0.011656 0.194 Uiso 0.556(10) 1 calc R U P E 1
H39B H 0.145865 -0.036886 -0.025830 0.194 Uiso 0.556(10) 1 calc R U P E 1
H39C H 0.214918 0.035290 -0.037154 0.194 Uiso 0.556(10) 1 calc R U P E 1
C40 C 0.0471(8) -0.0583(7) 0.1360(9) 0.144(4) Uani 0.556(10) 1 d D U P E 1
H40A H -0.004428 -0.031952 0.129751 0.216 Uiso 0.556(10) 1 calc R U P E 1
H40B H 0.035075 -0.068788 0.195527 0.216 Uiso 0.556(10) 1 calc R U P E 1
H40C H 0.055219 -0.108246 0.111738 0.216 Uiso 0.556(10) 1 calc R U P E 1
C41 C 0.2153(8) -0.0473(6) 0.1017(10) 0.132(4) Uani 0.556(10) 1 d D U P E 1
H41A H 0.219582 -0.099472 0.082420 0.199 Uiso 0.556(10) 1 calc R U P E 1
H41B H 0.204332 -0.053377 0.161167 0.199 Uiso 0.556(10) 1 calc R U P E 1
H41C H 0.272435 -0.016367 0.069216 0.199 Uiso 0.556(10) 1 calc R U P E 1
C42 C -0.0544(3) 0.1929(3) 0.2908(4) 0.1083(17) Uani 1 1 d . U . . .
C43 C -0.1311(4) 0.1886(4) 0.2557(5) 0.161(3) Uani 1 1 d . U . . .
H43A H -0.189734 0.200487 0.298729 0.241 Uiso 1 1 calc R U . . .
H43B H -0.135301 0.135442 0.241011 0.241 Uiso 1 1 calc R U . . .
H43C H -0.115639 0.227066 0.205858 0.241 Uiso 1 1 calc R U . . .
C44 C -0.0824(4) 0.1291(4) 0.3659(4) 0.169(3) Uani 1 1 d . U . . .
H44A H -0.038361 0.129998 0.391494 0.253 Uiso 1 1 calc R U . . .
H44B H -0.083928 0.077351 0.347252 0.253 Uiso 1 1 calc R U . . .
H44C H -0.142968 0.139141 0.407133 0.253 Uiso 1 1 calc R U . . .
C45 C -0.0532(4) 0.2753(4) 0.3138(4) 0.164(3) Uani 1 1 d . U . . .
H45A H -0.114723 0.287395 0.351447 0.246 Uiso 1 1 calc R U . . .
H45B H -0.032232 0.313148 0.262934 0.246 Uiso 1 1 calc R U . . .
H45C H -0.011884 0.279006 0.341998 0.246 Uiso 1 1 calc R U . . .
C46 C 0.5775(3) 0.1731(2) -0.1192(3) 0.0796(12) Uani 1 1 d . . . . .
H46 H 0.624340 0.159530 -0.096467 0.095 Uiso 1 1 calc R U . . .
C47 C 0.5064(4) 0.1047(2) -0.0884(4) 0.123(2) Uani 1 1 d . . . . .
H47A H 0.473908 0.101180 -0.027391 0.184 Uiso 1 1 calc R U . . .
H47B H 0.536557 0.055329 -0.103481 0.184 Uiso 1 1 calc R U . . .
H47C H 0.462960 0.113504 -0.114494 0.184 Uiso 1 1 calc R U . . .
C48 C 0.6271(4) 0.1898(3) -0.2145(3) 0.1237(19) Uani 1 1 d . . . . .
H48A H 0.582466 0.196826 -0.239354 0.186 Uiso 1 1 calc R U . . .
H48B H 0.664541 0.145379 -0.236061 0.186 Uiso 1 1 calc R U . . .
H48C H 0.666204 0.237934 -0.229031 0.186 Uiso 1 1 calc R U . . .
C49 C 0.5374(2) 0.23027(16) 0.17245(19) 0.0476(7) Uani 1 1 d . . . . .
H49 H 0.482314 0.229912 0.226172 0.057 Uiso 1 1 calc R U . . .
C50 C 0.5216(3) 0.16703(19) 0.1228(3) 0.0807(12) Uani 1 1 d . . . . .
H50A H 0.466417 0.177798 0.113214 0.121 Uiso 1 1 calc R U . . .
H50B H 0.514451 0.114865 0.154770 0.121 Uiso 1 1 calc R U . . .
H50C H 0.573903 0.168235 0.068831 0.121 Uiso 1 1 calc R U . . .
C51 C 0.6212(3) 0.2172(3) 0.1931(3) 0.0862(13) Uani 1 1 d . . . . .
H51A H 0.674920 0.212566 0.141477 0.129 Uiso 1 1 calc R U . . .
H51B H 0.611035 0.168721 0.231780 0.129 Uiso 1 1 calc R U . . .
H51C H 0.631115 0.262061 0.219337 0.129 Uiso 1 1 calc R U . . .
C53 C 0.8087(16) 0.4046(15) 0.1340(11) 0.127(6) Uani 0.442(15) 1 d D . P F 1
H53A H 0.791720 0.351430 0.127534 0.191 Uiso 0.442(15) 1 calc R U P F 1
H53B H 0.865891 0.403678 0.141488 0.191 Uiso 0.442(15) 1 calc R U P F 1
H53C H 0.816399 0.440509 0.083776 0.191 Uiso 0.442(15) 1 calc R U P F 1
C54 C 0.7671(18) 0.4999(16) 0.2507(18) 0.159(9) Uani 0.442(15) 1 d D . P F 1
H54A H 0.790898 0.545724 0.207975 0.239 Uiso 0.442(15) 1 calc R U P F 1
H54B H 0.816112 0.478788 0.265398 0.239 Uiso 0.442(15) 1 calc R U P F 1
H54C H 0.718235 0.515983 0.300626 0.239 Uiso 0.442(15) 1 calc R U P F 1
C55 C 0.2723(5) 0.5985(5) 0.3868(5) 0.0636(19) Uani 0.609(18) 1 d D . P G 1
H55 H 0.254806 0.643296 0.355386 0.076 Uiso 0.609(18) 1 calc R U P G 1
C56 C 0.1908(7) 0.5449(9) 0.4349(9) 0.114(4) Uani 0.609(18) 1 d D . P G 1
H56A H 0.159525 0.535315 0.398850 0.171 Uiso 0.609(18) 1 calc R U P G 1
H56B H 0.149523 0.569397 0.483240 0.171 Uiso 0.609(18) 1 calc R U P G 1
H56C H 0.209686 0.494792 0.454384 0.171 Uiso 0.609(18) 1 calc R U P G 1
C57 C 0.3197(11) 0.6328(12) 0.4389(9) 0.138(5) Uani 0.609(18) 1 d D . P G 1
H57A H 0.324314 0.590820 0.479642 0.207 Uiso 0.609(18) 1 calc R U P G 1
H57B H 0.283721 0.674838 0.468535 0.207 Uiso 0.609(18) 1 calc R U P G 1
H57C H 0.380798 0.654254 0.401272 0.207 Uiso 0.609(18) 1 calc R U P G 1
C58 C 0.1335(6) 0.4961(8) 0.1138(7) 0.073(3) Uani 0.508(10) 1 d D . P H 1
H58 H 0.116286 0.551595 0.104693 0.088 Uiso 0.508(10) 1 calc R U P H 1
C59 C 0.0929(5) 0.4419(6) 0.0710(6) 0.092(3) Uani 0.508(10) 1 d D U P H 1
H59A H 0.124205 0.453981 0.010044 0.139 Uiso 0.508(10) 1 calc R U P H 1
H59B H 0.027889 0.450661 0.088334 0.139 Uiso 0.508(10) 1 calc R U P H 1
H59C H 0.100971 0.386642 0.087515 0.139 Uiso 0.508(10) 1 calc R U P H 1
C60 C 0.1133(8) 0.4736(11) 0.2099(6) 0.073(3) Uani 0.508(10) 1 d D . P H 1
H60A H 0.144338 0.425642 0.216680 0.109 Uiso 0.508(10) 1 calc R U P H 1
H60B H 0.047532 0.464437 0.242223 0.109 Uiso 0.508(10) 1 calc R U P H 1
H60C H 0.135397 0.516909 0.230200 0.109 Uiso 0.508(10) 1 calc R U P H 1
C61 C 0.29116(18) 0.62976(15) 0.13188(18) 0.0399(6) Uani 1 1 d . . . . .
H61 H 0.340855 0.616686 0.083719 0.048 Uiso 1 1 calc R U . . .
C62 C 0.1562(3) 0.7062(2) 0.1946(2) 0.0804(12) Uani 1 1 d . . . . .
H62A H 0.152949 0.674760 0.245956 0.121 Uiso 1 1 calc R U . . .
H62B H 0.099376 0.697835 0.187692 0.121 Uiso 1 1 calc R U . . .
H62C H 0.164950 0.762202 0.198409 0.121 Uiso 1 1 calc R U . . .
C63 C 0.2462(2) 0.7160(2) 0.0361(2) 0.0686(10) Uani 1 1 d . . . . .
H63A H 0.258071 0.773178 0.029729 0.103 Uiso 1 1 calc R U . . .
H63B H 0.190796 0.705227 0.027592 0.103 Uiso 1 1 calc R U . . .
H63C H 0.297727 0.692405 -0.005444 0.103 Uiso 1 1 calc R U . . .
C41A C 0.2339(8) -0.0217(7) 0.0263(11) 0.134(5) Uani 0.444(10) 1 d D . P E 2
H41D H 0.233754 -0.075408 0.011564 0.201 Uiso 0.444(10) 1 calc R U P E 2
H41E H 0.276896 -0.016860 0.052578 0.201 Uiso 0.444(10) 1 calc R U P E 2
H41F H 0.252315 0.016073 -0.024398 0.201 Uiso 0.444(10) 1 calc R U P E 2
C40A C 0.1030(14) -0.0714(7) 0.1648(9) 0.150(6) Uani 0.444(10) 1 d D . P E 2
H40D H 0.045479 -0.057840 0.208193 0.226 Uiso 0.444(10) 1 calc R U P E 2
H40E H 0.149179 -0.077338 0.187976 0.226 Uiso 0.444(10) 1 calc R U P E 2
H40F H 0.094027 -0.120985 0.145297 0.226 Uiso 0.444(10) 1 calc R U P E 2
C39A C 0.0703(15) -0.0037(10) 0.0431(15) 0.179(6) Uani 0.444(10) 1 d D . P E 2
H39D H 0.090090 0.039099 -0.003321 0.269 Uiso 0.444(10) 1 calc R U P E 2
H39E H 0.008091 0.004430 0.082321 0.269 Uiso 0.444(10) 1 calc R U P E 2
H39F H 0.072004 -0.054253 0.021199 0.269 Uiso 0.444(10) 1 calc R U P E 2
C24A C 0.0991(15) 0.3014(18) 0.5996(13) 0.130(6) Uani 0.227(7) 1 d D U P C 2
H24D H 0.137268 0.345271 0.560380 0.196 Uiso 0.227(7) 1 calc R U P C 2
H24E H 0.137609 0.263568 0.614453 0.196 Uiso 0.227(7) 1 calc R U P C 2
H24F H 0.056202 0.321568 0.650295 0.196 Uiso 0.227(7) 1 calc R U P C 2
C25A C -0.0017(18) 0.1827(9) 0.6135(14) 0.120(6) Uani 0.227(7) 1 d D U P C 2
H25D H -0.051704 0.195656 0.664395 0.181 Uiso 0.227(7) 1 calc R U P C 2
H25E H 0.042932 0.153231 0.628685 0.181 Uiso 0.227(7) 1 calc R U P C 2
H25F H -0.025610 0.150436 0.583361 0.181 Uiso 0.227(7) 1 calc R U P C 2
C26A C -0.0179(15) 0.3187(14) 0.5371(14) 0.129(6) Uani 0.227(7) 1 d D U P C 2
H26D H -0.060838 0.290968 0.521285 0.194 Uiso 0.227(7) 1 calc R U P C 2
H26E H 0.019106 0.358002 0.490620 0.194 Uiso 0.227(7) 1 calc R U P C 2
H26F H -0.051710 0.345093 0.586575 0.194 Uiso 0.227(7) 1 calc R U P C 2
C8A C 0.3519(14) 0.0266(7) -0.2456(8) 0.121(4) Uani 0.449(10) 1 d D U P A 2
H8AA H 0.306915 0.050045 -0.198389 0.182 Uiso 0.449(10) 1 calc R U P A 2
H8AB H 0.412815 0.035727 -0.247096 0.182 Uiso 0.449(10) 1 calc R U P A 2
H8AC H 0.337968 -0.030221 -0.238790 0.182 Uiso 0.449(10) 1 calc R U P A 2
C10A C 0.4207(14) 0.0236(8) -0.4015(10) 0.151(6) Uani 0.449(10) 1 d D U P A 2
H10D H 0.412673 -0.033772 -0.386810 0.227 Uiso 0.449(10) 1 calc R U P A 2
H10E H 0.482337 0.040757 -0.409952 0.227 Uiso 0.449(10) 1 calc R U P A 2
H10F H 0.411868 0.038012 -0.453237 0.227 Uiso 0.449(10) 1 calc R U P A 2
C9A C 0.2542(11) 0.0547(8) -0.3314(13) 0.151(5) Uani 0.449(10) 1 d D U P A 2
H9AA H 0.246772 0.001422 -0.344267 0.226 Uiso 0.449(10) 1 calc R U P A 2
H9AB H 0.249870 0.093588 -0.374840 0.226 Uiso 0.449(10) 1 calc R U P A 2
H9AC H 0.206373 0.062469 -0.276943 0.226 Uiso 0.449(10) 1 calc R U P A 2
C11A C 0.3488(10) 0.0650(6) -0.3284(7) 0.103(3) Uani 0.47(4) 1 d D U P A 2
C13A C 0.5261(12) 0.2977(11) -0.5919(10) 0.149(6) Uani 0.326(8) 1 d D U P B 2
H13D H 0.518125 0.241920 -0.596892 0.224 Uiso 0.326(8) 1 calc R U P B 2
H13E H 0.573451 0.304051 -0.570851 0.224 Uiso 0.326(8) 1 calc R U P B 2
H13F H 0.544233 0.328674 -0.646904 0.224 Uiso 0.326(8) 1 calc R U P B 2
C14A C 0.3592(13) 0.3156(13) -0.5584(12) 0.151(6) Uani 0.326(8) 1 d D U P B 2
H14D H 0.303606 0.337162 -0.519885 0.226 Uiso 0.326(8) 1 calc R U P B 2
H14E H 0.348422 0.259192 -0.558713 0.226 Uiso 0.326(8) 1 calc R U P B 2
H14F H 0.376415 0.343029 -0.614973 0.226 Uiso 0.326(8) 1 calc R U P B 2
C15A C 0.4611(14) 0.4170(6) -0.5386(10) 0.097(4) Uani 0.326(8) 1 d D U P B 2
H15D H 0.474022 0.441035 -0.595717 0.145 Uiso 0.326(8) 1 calc R U P B 2
H15E H 0.515207 0.423218 -0.526728 0.145 Uiso 0.326(8) 1 calc R U P B 2
H15F H 0.410344 0.442864 -0.498725 0.145 Uiso 0.326(8) 1 calc R U P B 2
C29A C 0.1631(13) -0.0068(7) 0.4420(9) 0.110(6) Uani 0.336(9) 1 d D U P D 2
H29D H 0.098921 -0.002608 0.451298 0.164 Uiso 0.336(9) 1 calc R U P D 2
H29E H 0.171350 0.005960 0.491600 0.164 Uiso 0.336(9) 1 calc R U P D 2
H29F H 0.181304 -0.060715 0.431640 0.164 Uiso 0.336(9) 1 calc R U P D 2
C30A C 0.2220(14) 0.0340(9) 0.2828(8) 0.095(5) Uani 0.336(9) 1 d D U P D 2
H30D H 0.267948 0.068189 0.236522 0.143 Uiso 0.336(9) 1 calc R U P D 2
H30E H 0.161725 0.043531 0.282963 0.143 Uiso 0.336(9) 1 calc R U P D 2
H30F H 0.235704 -0.021306 0.275665 0.143 Uiso 0.336(9) 1 calc R U P D 2
C28A C 0.3239(8) 0.0397(8) 0.3589(12) 0.099(5) Uani 0.336(9) 1 d D U P D 2
H28D H 0.339413 -0.015104 0.350689 0.149 Uiso 0.336(9) 1 calc R U P D 2
H28E H 0.327287 0.051771 0.410872 0.149 Uiso 0.336(9) 1 calc R U P D 2
H28F H 0.366837 0.075032 0.311567 0.149 Uiso 0.336(9) 1 calc R U P D 2
C57A C 0.212(2) 0.540(2) 0.4644(15) 0.192(14) Uani 0.391(18) 1 d D . P G 2
H57D H 0.203928 0.490130 0.445938 0.288 Uiso 0.391(18) 1 calc R U P G 2
H57E H 0.164078 0.575306 0.463643 0.288 Uiso 0.391(18) 1 calc R U P G 2
H57F H 0.209695 0.531184 0.521392 0.288 Uiso 0.391(18) 1 calc R U P G 2
C55A C 0.2998(16) 0.5771(9) 0.4087(8) 0.102(5) Uani 0.391(18) 1 d D . P G 2
H55A H 0.340740 0.556335 0.435839 0.122 Uiso 0.391(18) 1 calc R U P G 2
C56A C 0.3158(17) 0.6679(9) 0.4013(17) 0.130(7) Uani 0.391(18) 1 d D . P G 2
H56D H 0.374867 0.684254 0.355704 0.195 Uiso 0.391(18) 1 calc R U P G 2
H56E H 0.315130 0.682236 0.454053 0.195 Uiso 0.391(18) 1 calc R U P G 2
H56F H 0.267415 0.694537 0.389531 0.195 Uiso 0.391(18) 1 calc R U P G 2
C58A C 0.1343(6) 0.4690(8) 0.1119(8) 0.068(3) Uani 0.492(10) 1 d D . P H 2
H58A H 0.125211 0.413241 0.103503 0.082 Uiso 0.492(10) 1 calc R U P H 2
C60A C 0.0816(6) 0.5221(8) 0.0742(8) 0.125(5) Uani 0.492(10) 1 d D . P H 2
H60D H 0.016273 0.509653 0.105459 0.188 Uiso 0.492(10) 1 calc R U P H 2
H60E H 0.099283 0.513587 0.015549 0.188 Uiso 0.492(10) 1 calc R U P H 2
H60F H 0.095271 0.577292 0.077107 0.188 Uiso 0.492(10) 1 calc R U P H 2
C59A C 0.0892(9) 0.4774(16) 0.2060(8) 0.104(5) Uani 0.492(10) 1 d D . P H 2
H59D H 0.104987 0.529832 0.215363 0.155 Uiso 0.492(10) 1 calc R U P H 2
H59E H 0.110879 0.437017 0.236869 0.155 Uiso 0.492(10) 1 calc R U P H 2
H59F H 0.022971 0.470674 0.225604 0.155 Uiso 0.492(10) 1 calc R U P H 2
C64 C 0.7288(10) 0.4350(10) 0.2155(9) 0.094(4) Uani 0.442(15) 1 d D . P F 1
H64 H 0.695327 0.390580 0.259497 0.113 Uiso 0.442(15) 1 calc R U P F 1
C64A C 0.7600(6) 0.4737(6) 0.1817(7) 0.079(2) Uani 0.558(15) 1 d D . P F 2
H64A H 0.801093 0.518882 0.144542 0.094 Uiso 0.558(15) 1 calc R U P F 2
C53A C 0.7397(16) 0.4760(15) 0.2769(10) 0.152(7) Uani 0.558(15) 1 d D . P F 2
H53D H 0.740438 0.530918 0.287954 0.228 Uiso 0.558(15) 1 calc R U P F 2
H53E H 0.786291 0.447958 0.290261 0.228 Uiso 0.558(15) 1 calc R U P F 2
H53F H 0.679691 0.450522 0.311679 0.228 Uiso 0.558(15) 1 calc R U P F 2
C54A C 0.8057(14) 0.3917(11) 0.1669(13) 0.143(5) Uani 0.558(15) 1 d D . P F 2
H54D H 0.763794 0.349851 0.206227 0.214 Uiso 0.558(15) 1 calc R U P F 2
H54E H 0.862049 0.393118 0.175979 0.214 Uiso 0.558(15) 1 calc R U P F 2
H54F H 0.819760 0.381334 0.109384 0.214 Uiso 0.558(15) 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Ti5 3.0092(6) 2_665 ?
Ti1 O1 1.8744(15) . ?
Ti1 O2 2.0414(17) . ?
Ti1 O3 1.8915(15) . ?
Ti1 O8 2.0576(17) . ?
Ti1 O11 2.0871(18) . ?
Ti1 O13 1.7883(18) . ?
Ti2 Ti5 3.0102(6) 2_665 ?
Ti2 O2 1.9759(16) . ?
Ti2 O3 2.1291(16) . ?
Ti2 O4 1.8701(16) . ?
Ti2 O5 1.9487(15) 2_665 ?
Ti2 O7 2.1156(16) . ?
Ti2 O17 1.7900(18) . ?
Ti3 O3 1.8863(15) . ?
Ti3 O4 2.0410(15) . ?
Ti3 O5 1.9158(15) . ?
Ti3 O6 2.0565(16) . ?
Ti3 O9 2.0785(16) . ?
Ti3 O14 1.8010(16) . ?
Ti4 O1 1.9078(16) 2_665 ?
Ti4 O4 1.9961(16) . ?
Ti4 O6 1.9158(16) . ?
Ti4 O10 2.0783(17) . ?
Ti4 O16 1.7864(19) . ?
Ti4 O18 2.0758(19) . ?
Ti5 O1 2.1164(16) 2_665 ?
Ti5 O2 1.8834(16) 2_665 ?
Ti5 O5 2.0242(16) . ?
Ti5 O6 1.9410(16) . ?
Ti5 O12 2.0596(18) 2_665 ?
Ti5 O15 1.7761(18) . ?
O7 C31 1.260(3) . ?
O8 C31 1.270(3) . ?
O9 C16 1.260(3) . ?
O10 C16 1.268(3) . ?
O11 C1 1.271(3) . ?
O12 C1 1.266(3) . ?
O13 C46 1.415(4) . ?
O14 C49 1.426(3) . ?
O15 C64 1.397(8) . ?
O15 C64A 1.399(6) . ?
O16 C55 1.446(6) . ?
O16 C55A 1.398(10) . ?
O17 C58 1.422(9) . ?
O17 C58A 1.434(9) . ?
O18 C61 1.255(3) . ?
N1 C61 1.302(3) . ?
N1 C62 1.457(4) . ?
N1 C63 1.452(4) . ?
C1 C2 1.494(4) . ?
C2 C3 1.378(4) . ?
C2 C7 1.386(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(4) . ?
C4 C5 1.399(5) . ?
C4 C11 1.542(10) . ?
C4 C11A 1.552(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(5) . ?
C6 C7 1.386(4) . ?
C6 C12 1.527(5) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C11 1.519(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C11 1.537(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.530(10) . ?
C12 C13 1.501(6) . ?
C12 C14 1.546(8) . ?
C12 C15 1.488(8) . ?
C12 C13A 1.519(10) . ?
C12 C14A 1.481(10) . ?
C12 C15A 1.536(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.493(3) . ?
C17 C18 1.387(4) . ?
C17 C22 1.386(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(4) . ?
C19 C20 1.386(5) . ?
C19 C23 1.549(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(5) . ?
C21 C22 1.387(4) . ?
C21 C27 1.533(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.528(7) . ?
C23 C25 1.508(8) . ?
C23 C26 1.554(7) . ?
C23 C24A 1.547(11) . ?
C23 C25A 1.504(10) . ?
C23 C26A 1.507(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.511(7) . ?
C27 C29 1.492(7) . ?
C27 C30 1.553(7) . ?
C27 C29A 1.524(9) . ?
C27 C30A 1.479(9) . ?
C27 C28A 1.567(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.503(4) . ?
C32 C33 1.382(4) . ?
C32 C37 1.388(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(4) . ?
C34 C35 1.385(6) . ?
C34 C42 1.536(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(6) . ?
C36 C37 1.388(4) . ?
C36 C38 1.542(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.531(8) . ?
C38 C40 1.530(7) . ?
C38 C41 1.525(8) . ?
C38 C41A 1.546(9) . ?
C38 C40A 1.533(9) . ?
C38 C39A 1.530(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.556(8) . ?
C42 C44 1.497(7) . ?
C42 C45 1.479(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C47 1.496(6) . ?
C46 C48 1.498(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49 0.9800 . ?
C49 C50 1.511(5) . ?
C49 C51 1.508(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C64 1.595(16) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C64 1.533(18) . ?
C55 H55 0.9800 . ?
C55 C56 1.455(9) . ?
C55 C57 1.530(10) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58 0.9800 . ?
C58 C59 1.517(11) . ?
C58 C60 1.555(13) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8A C11A 1.516(10) . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C10A C11A 1.547(11) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9A C11A 1.520(11) . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C57A H57D 0.9600 . ?
C57A H57E 0.9600 . ?
C57A H57F 0.9600 . ?
C57A C55A 1.414(16) . ?
C55A H55A 0.9800 . ?
C55A C56A 1.523(16) . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C58A H58A 0.9800 . ?
C58A C60A 1.483(13) . ?
C58A C59A 1.506(13) . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C64 H64 0.9800 . ?
C64A H64A 0.9800 . ?
C64A C53A 1.542(15) . ?
C64A C54A 1.546(14) . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 Ti5 44.19(5) . 2_665 ?
O1 Ti1 O2 81.97(7) . . ?
O1 Ti1 O3 94.35(7) . . ?
O1 Ti1 O8 163.10(8) . . ?
O1 Ti1 O11 86.39(7) . . ?
O2 Ti1 Ti5 38.05(4) . 2_665 ?
O2 Ti1 O8 81.60(7) . . ?
O2 Ti1 O11 82.18(7) . . ?
O3 Ti1 Ti5 91.42(5) . 2_665 ?
O3 Ti1 O2 83.07(7) . . ?
O3 Ti1 O8 87.56(7) . . ?
O3 Ti1 O11 164.98(8) . . ?
O8 Ti1 Ti5 119.05(5) . 2_665 ?
O8 Ti1 O11 87.50(7) . . ?
O11 Ti1 Ti5 78.65(5) . 2_665 ?
O13 Ti1 Ti5 144.56(6) . 2_665 ?
O13 Ti1 O1 102.29(8) . . ?
O13 Ti1 O2 170.77(8) . . ?
O13 Ti1 O3 104.58(8) . . ?
O13 Ti1 O8 93.44(8) . . ?
O13 Ti1 O11 89.87(8) . . ?
O2 Ti2 Ti5 37.65(5) . 2_665 ?
O2 Ti2 O3 78.87(6) . . ?
O2 Ti2 O7 81.31(7) . . ?
O3 Ti2 Ti5 86.97(4) . 2_665 ?
O4 Ti2 Ti5 136.12(5) . 2_665 ?
O4 Ti2 O2 155.41(7) . . ?
O4 Ti2 O3 76.86(6) . . ?
O4 Ti2 O5 98.81(7) . 2_665 ?
O4 Ti2 O7 98.93(7) . . ?
O5 Ti2 Ti5 41.69(5) 2_665 2_665 ?
O5 Ti2 O2 79.30(6) 2_665 . ?
O5 Ti2 O3 94.86(6) 2_665 . ?
O5 Ti2 O7 160.61(7) 2_665 . ?
O7 Ti2 Ti5 118.92(5) . 2_665 ?
O7 Ti2 O3 81.62(6) . . ?
O17 Ti2 Ti5 102.94(6) . 2_665 ?
O17 Ti2 O2 103.29(8) . . ?
O17 Ti2 O3 166.49(7) . . ?
O17 Ti2 O4 101.24(8) . . ?
O17 Ti2 O5 98.65(8) . 2_665 ?
O17 Ti2 O7 85.51(8) . . ?
O3 Ti3 O4 78.74(6) . . ?
O3 Ti3 O5 99.91(7) . . ?
O3 Ti3 O6 157.41(7) . . ?
O3 Ti3 O9 96.64(7) . . ?
O4 Ti3 O6 78.77(6) . . ?
O4 Ti3 O9 81.94(6) . . ?
O5 Ti3 O4 95.71(6) . . ?
O5 Ti3 O6 80.25(6) . . ?
O5 Ti3 O9 162.49(7) . . ?
O6 Ti3 O9 82.28(6) . . ?
O14 Ti3 O3 101.33(8) . . ?
O14 Ti3 O4 165.73(7) . . ?
O14 Ti3 O5 98.31(7) . . ?
O14 Ti3 O6 100.99(7) . . ?
O14 Ti3 O9 83.89(7) . . ?
O1 Ti4 O4 90.96(6) 2_665 . ?
O1 Ti4 O6 82.63(7) 2_665 . ?
O1 Ti4 O10 168.82(7) 2_665 . ?
O1 Ti4 O18 89.53(7) 2_665 . ?
O4 Ti4 O10 81.74(7) . . ?
O4 Ti4 O18 85.62(7) . . ?
O6 Ti4 O4 83.28(6) . . ?
O6 Ti4 O10 88.09(7) . . ?
O6 Ti4 O18 166.28(7) . . ?
O16 Ti4 O1 100.16(8) . 2_665 ?
O16 Ti4 O4 166.60(8) . . ?
O16 Ti4 O6 105.40(8) . . ?
O16 Ti4 O10 88.28(8) . . ?
O16 Ti4 O18 87.01(9) . . ?
O18 Ti4 O10 98.28(7) . . ?
Ti1 Ti5 Ti2 61.044(14) 2_665 2_665 ?
O1 Ti5 Ti1 38.12(4) 2_665 2_665 ?
O1 Ti5 Ti2 86.28(4) 2_665 2_665 ?
O2 Ti5 Ti1 41.91(5) 2_665 2_665 ?
O2 Ti5 Ti2 39.86(5) 2_665 2_665 ?
O2 Ti5 O1 79.77(7) 2_665 2_665 ?
O2 Ti5 O5 79.62(6) 2_665 . ?
O2 Ti5 O6 148.47(7) 2_665 . ?
O2 Ti5 O12 90.21(7) 2_665 2_665 ?
O5 Ti5 Ti1 88.48(4) . 2_665 ?
O5 Ti5 Ti2 39.81(4) . 2_665 ?
O5 Ti5 O1 92.21(6) . 2_665 ?
O5 Ti5 O12 167.72(7) . 2_665 ?
O6 Ti5 Ti1 113.54(5) . 2_665 ?
O6 Ti5 Ti2 117.22(5) . 2_665 ?
O6 Ti5 O1 76.82(6) . 2_665 ?
O6 Ti5 O5 80.48(6) . . ?
O6 Ti5 O12 105.61(7) . 2_665 ?
O12 Ti5 Ti1 79.32(5) 2_665 2_665 ?
O12 Ti5 Ti2 129.91(5) 2_665 2_665 ?
O12 Ti5 O1 79.10(7) 2_665 2_665 ?
O15 Ti5 Ti1 144.24(7) . 2_665 ?
O15 Ti5 Ti2 105.63(7) . 2_665 ?
O15 Ti5 O1 166.72(9) . 2_665 ?
O15 Ti5 O2 105.46(8) . 2_665 ?
O15 Ti5 O5 100.69(8) . . ?
O15 Ti5 O6 102.08(8) . . ?
O15 Ti5 O12 88.59(9) . 2_665 ?
Ti1 O1 Ti4 161.73(10) . 2_665 ?
Ti1 O1 Ti5 97.70(7) . 2_665 ?
Ti4 O1 Ti5 97.09(7) 2_665 2_665 ?
Ti2 O2 Ti1 99.09(7) . . ?
Ti5 O2 Ti1 100.04(7) 2_665 . ?
Ti5 O2 Ti2 102.49(7) 2_665 . ?
Ti1 O3 Ti2 98.82(7) . . ?
Ti3 O3 Ti1 160.53(9) . . ?
Ti3 O3 Ti2 100.01(7) . . ?
Ti2 O4 Ti3 103.83(7) . . ?
Ti2 O4 Ti4 157.01(9) . . ?
Ti4 O4 Ti3 97.78(7) . . ?
Ti2 O5 Ti5 98.50(7) 2_665 . ?
Ti3 O5 Ti2 153.04(9) . 2_665 ?
Ti3 O5 Ti5 100.54(7) . . ?
Ti4 O6 Ti3 99.89(7) . . ?
Ti4 O6 Ti5 103.04(7) . . ?
Ti5 O6 Ti3 98.57(7) . . ?
C31 O7 Ti2 128.66(17) . . ?
C31 O8 Ti1 127.02(16) . . ?
C16 O9 Ti3 130.61(16) . . ?
C16 O10 Ti4 125.79(16) . . ?
C1 O11 Ti1 126.63(17) . . ?
C1 O12 Ti5 127.78(17) . 2_665 ?
C46 O13 Ti1 152.5(2) . . ?
C49 O14 Ti3 141.48(17) . . ?
C64 O15 Ti5 164.5(5) . . ?
C64A O15 Ti5 148.2(5) . . ?
C55 O16 Ti4 142.7(4) . . ?
C55A O16 Ti4 168.9(10) . . ?
C58 O17 Ti2 157.8(5) . . ?
C58A O17 Ti2 140.2(5) . . ?
C61 O18 Ti4 124.39(17) . . ?
C61 N1 C62 120.9(3) . . ?
C61 N1 C63 120.3(3) . . ?
C63 N1 C62 118.8(3) . . ?
O11 C1 C2 117.0(2) . . ?
O12 C1 O11 124.9(2) . . ?
O12 C1 C2 118.2(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C7 120.0(3) . . ?
C7 C2 C1 119.7(3) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 117.3(3) . . ?
C3 C4 C11 120.2(5) . . ?
C3 C4 C11A 122.0(5) . . ?
C5 C4 C11 122.2(5) . . ?
C5 C4 C11A 120.5(5) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C12 121.2(3) . . ?
C7 C6 C5 118.0(3) . . ?
C7 C6 C12 120.8(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C8 H8A 109.5 . . ?
C11 C8 H8B 109.5 . . ?
C11 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
C11 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C8 C11 C4 110.6(9) . . ?
C8 C11 C9 109.8(10) . . ?
C8 C11 C10 111.5(11) . . ?
C9 C11 C4 107.6(8) . . ?
C10 C11 C4 111.7(8) . . ?
C10 C11 C9 105.4(10) . . ?
C6 C12 C14 107.1(4) . . ?
C6 C12 C15A 114.1(6) . . ?
C13 C12 C6 114.1(4) . . ?
C13 C12 C14 104.6(6) . . ?
C15 C12 C6 111.3(5) . . ?
C15 C12 C13 111.8(7) . . ?
C15 C12 C14 107.4(7) . . ?
C13A C12 C6 105.5(8) . . ?
C13A C12 C15A 100.4(10) . . ?
C14A C12 C6 114.1(7) . . ?
C14A C12 C13A 111.3(12) . . ?
C14A C12 C15A 110.4(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O9 C16 O10 125.2(2) . . ?
O9 C16 C17 117.0(2) . . ?
O10 C16 C17 117.7(2) . . ?
C18 C17 C16 120.1(3) . . ?
C22 C17 C16 119.7(2) . . ?
C22 C17 C18 119.9(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 118.1(3) . . ?
C18 C19 C23 121.6(3) . . ?
C20 C19 C23 120.3(3) . . ?
C19 C20 H20 118.5 . . ?
C19 C20 C21 123.0(3) . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C27 121.3(3) . . ?
C22 C21 C20 117.1(3) . . ?
C22 C21 C27 121.6(3) . . ?
C17 C22 C21 121.2(3) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C19 C23 C26 109.8(4) . . ?
C24 C23 C19 113.2(4) . . ?
C24 C23 C26 106.0(6) . . ?
C25 C23 C19 108.3(5) . . ?
C25 C23 C24 111.1(7) . . ?
C25 C23 C26 108.3(5) . . ?
C24A C23 C19 104.8(9) . . ?
C25A C23 C19 110.8(9) . . ?
C25A C23 C24A 108.2(16) . . ?
C25A C23 C26A 116.9(14) . . ?
C26A C23 C19 106.9(9) . . ?
C26A C23 C24A 108.6(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C30 109.2(4) . . ?
C21 C27 C28A 105.6(6) . . ?
C28 C27 C21 112.7(4) . . ?
C28 C27 C30 106.0(6) . . ?
C29 C27 C21 109.5(5) . . ?
C29 C27 C28 111.5(7) . . ?
C29 C27 C30 107.7(6) . . ?
C29A C27 C21 113.0(6) . . ?
C29A C27 C28A 103.6(9) . . ?
C30A C27 C21 112.0(6) . . ?
C30A C27 C29A 114.4(9) . . ?
C30A C27 C28A 107.2(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7 C31 O8 125.4(2) . . ?
O7 C31 C32 118.2(3) . . ?
O8 C31 C32 116.3(2) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 C37 120.4(3) . . ?
C37 C32 C31 118.9(3) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C42 122.1(4) . . ?
C35 C34 C33 117.3(4) . . ?
C35 C34 C42 120.6(3) . . ?
C34 C35 H35 118.1 . . ?
C36 C35 C34 123.8(3) . . ?
C36 C35 H35 118.1 . . ?
C35 C36 C37 117.4(3) . . ?
C35 C36 C38 122.4(3) . . ?
C37 C36 C38 120.2(4) . . ?
C32 C37 C36 120.6(3) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C36 C38 C41A 114.9(5) . . ?
C39 C38 C36 107.3(5) . . ?
C40 C38 C36 112.7(6) . . ?
C40 C38 C39 108.8(7) . . ?
C41 C38 C36 108.5(5) . . ?
C41 C38 C39 111.6(7) . . ?
C41 C38 C40 108.0(7) . . ?
C40A C38 C36 109.1(7) . . ?
C40A C38 C41A 108.3(8) . . ?
C39A C38 C36 106.4(7) . . ?
C39A C38 C41A 108.4(10) . . ?
C39A C38 C40A 109.6(9) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 C43 107.9(5) . . ?
C44 C42 C34 109.8(4) . . ?
C44 C42 C43 105.6(5) . . ?
C45 C42 C34 113.0(3) . . ?
C45 C42 C43 106.5(5) . . ?
C45 C42 C44 113.4(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O13 C46 H46 107.4 . . ?
O13 C46 C47 109.7(4) . . ?
O13 C46 C48 109.9(3) . . ?
C47 C46 H46 107.4 . . ?
C47 C46 C48 114.7(4) . . ?
C48 C46 H46 107.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O14 C49 H49 108.5 . . ?
O14 C49 C50 108.8(2) . . ?
O14 C49 C51 108.9(3) . . ?
C50 C49 H49 108.5 . . ?
C51 C49 H49 108.5 . . ?
C51 C49 C50 113.6(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C64 C53 H53A 109.5 . . ?
C64 C53 H53B 109.5 . . ?
C64 C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C64 C54 H54A 109.5 . . ?
C64 C54 H54B 109.5 . . ?
C64 C54 H54C 109.5 . . ?
O16 C55 H55 108.7 . . ?
O16 C55 C56 109.5(7) . . ?
O16 C55 C57 104.9(9) . . ?
C56 C55 H55 108.7 . . ?
C56 C55 C57 116.1(10) . . ?
C57 C55 H55 108.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O17 C58 H58 109.4 . . ?
O17 C58 C59 105.7(7) . . ?
O17 C58 C60 103.6(8) . . ?
C59 C58 H58 109.4 . . ?
C59 C58 C60 118.8(11) . . ?
C60 C58 H58 109.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O18 C61 N1 123.1(3) . . ?
O18 C61 H61 118.5 . . ?
N1 C61 H61 118.5 . . ?
N1 C62 H62A 109.5 . . ?
N1 C62 H62B 109.5 . . ?
N1 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N1 C63 H63A 109.5 . . ?
N1 C63 H63B 109.5 . . ?
N1 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C38 C41A H41D 109.5 . . ?
C38 C41A H41E 109.5 . . ?
C38 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C38 C40A H40D 109.5 . . ?
C38 C40A H40E 109.5 . . ?
C38 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38 C39A H39D 109.5 . . ?
C38 C39A H39E 109.5 . . ?
C38 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C26A H26D 109.5 . . ?
C23 C26A H26E 109.5 . . ?
C23 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C11A C8A H8AA 109.5 . . ?
C11A C8A H8AB 109.5 . . ?
C11A C8A H8AC 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C11A C10A H10D 109.5 . . ?
C11A C10A H10E 109.5 . . ?
C11A C10A H10F 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C11A C9A H9AA 109.5 . . ?
C11A C9A H9AB 109.5 . . ?
C11A C9A H9AC 109.5 . . ?
C8A C11A C4 111.2(8) . . ?
C8A C11A C10A 107.1(11) . . ?
C8A C11A C9A 113.3(11) . . ?
C10A C11A C4 105.8(9) . . ?
C9A C11A C4 110.7(9) . . ?
C9A C11A C10A 108.4(11) . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12 C14A H14D 109.5 . . ?
C12 C14A H14E 109.5 . . ?
C12 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12 C15A H15D 109.5 . . ?
C12 C15A H15E 109.5 . . ?
C12 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27 C30A H30D 109.5 . . ?
C27 C30A H30E 109.5 . . ?
C27 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C55A C57A H57D 109.5 . . ?
C55A C57A H57E 109.5 . . ?
C55A C57A H57F 109.5 . . ?
O16 C55A C57A 119.5(14) . . ?
O16 C55A H55A 102.6 . . ?
O16 C55A C56A 106.8(13) . . ?
C57A C55A H55A 102.6 . . ?
C57A C55A C56A 120(2) . . ?
C56A C55A H55A 102.6 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
O17 C58A H58A 109.1 . . ?
O17 C58A C60A 110.6(9) . . ?
O17 C58A C59A 114.6(9) . . ?
C60A C58A H58A 109.1 . . ?
C60A C58A C59A 104.1(11) . . ?
C59A C58A H58A 109.1 . . ?
C58A C60A H60D 109.5 . . ?
C58A C60A H60E 109.5 . . ?
C58A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C58A C59A H59D 109.5 . . ?
C58A C59A H59E 109.5 . . ?
C58A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
O15 C64 C53 99.1(11) . . ?
O15 C64 C54 108.8(15) . . ?
O15 C64 H64 112.4 . . ?
C53 C64 H64 112.4 . . ?
C54 C64 C53 111.1(18) . . ?
C54 C64 H64 112.4 . . ?
O15 C64A H64A 112.7 . . ?
O15 C64A C53A 106.5(11) . . ?
O15 C64A C54A 110.7(10) . . ?
C53A C64A H64A 112.7 . . ?
C53A C64A C54A 100.7(14) . . ?
C54A C64A H64A 112.7 . . ?
C64A C53A H53D 109.5 . . ?
C64A C53A H53E 109.5 . . ?
C64A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C64A C54A H54D 109.5 . . ?
C64A C54A H54E 109.5 . . ?
C64A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?

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 Ti5 O15 C64 104(3) 2_665 . . . ?
Ti1 Ti5 O15 C64A 16.7(9) 2_665 . . . ?
Ti1 O8 C31 O7 -9.8(4) . . . . ?
Ti1 O8 C31 C32 167.29(16) . . . . ?
Ti1 O11 C1 O12 -13.7(4) . . . . ?
Ti1 O11 C1 C2 167.31(18) . . . . ?
Ti1 O13 C46 C47 -61.6(6) . . . . ?
Ti1 O13 C46 C48 65.4(6) . . . . ?
Ti2 Ti5 O15 C64 166(3) 2_665 . . . ?
Ti2 Ti5 O15 C64A 78.5(8) 2_665 . . . ?
Ti2 O7 C31 O8 15.8(4) . . . . ?
Ti2 O7 C31 C32 -161.26(17) . . . . ?
Ti2 O17 C58 C59 -63.6(16) . . . . ?
Ti2 O17 C58 C60 62.1(15) . . . . ?
Ti2 O17 C58A C60A -142.6(8) . . . . ?
Ti2 O17 C58A C59A 100.1(14) . . . . ?
Ti3 O9 C16 O10 2.5(4) . . . . ?
Ti3 O9 C16 C17 -174.00(17) . . . . ?
Ti3 O14 C49 C50 96.0(3) . . . . ?
Ti3 O14 C49 C51 -139.7(3) . . . . ?
Ti4 O10 C16 O9 -9.4(4) . . . . ?
Ti4 O10 C16 C17 167.12(18) . . . . ?
Ti4 O16 C55 C56 78.6(10) . . . . ?
Ti4 O16 C55 C57 -156.1(9) . . . . ?
Ti4 O16 C55A C57A 17(6) . . . . ?
Ti4 O16 C55A C56A -122(3) . . . . ?
Ti4 O18 C61 N1 -175.5(2) . . . . ?
Ti5 Ti1 O1 Ti4 143.8(3) 2_665 . . 2_665 ?
Ti5 Ti1 O3 Ti2 40.18(5) 2_665 . . . ?
Ti5 Ti1 O3 Ti3 -154.7(3) 2_665 . . . ?
Ti5 Ti1 O13 C46 -78.9(5) 2_665 . . . ?
Ti5 Ti2 O4 Ti3 -76.77(8) 2_665 . . . ?
Ti5 Ti2 O4 Ti4 123.63(19) 2_665 . . . ?
Ti5 Ti2 O17 C58 120.6(12) 2_665 . . . ?
Ti5 Ti2 O17 C58A 109.9(8) 2_665 . . . ?
Ti5 O12 C1 O11 -3.9(4) 2_665 . . . ?
Ti5 O12 C1 C2 175.11(19) 2_665 . . . ?
Ti5 O15 C64 C53 -176(2) . . . . ?
Ti5 O15 C64 C54 -60(4) . . . . ?
Ti5 O15 C64A C53A 97.5(15) . . . . ?
Ti5 O15 C64A C54A -153.9(9) . . . . ?
O1 Ti1 O3 Ti2 84.34(7) . . . . ?
O1 Ti1 O3 Ti3 -110.6(3) . . . . ?
O1 Ti1 O13 C46 -95.2(5) . . . . ?
O1 Ti4 O16 C55 104.4(6) 2_665 . . . ?
O1 Ti4 O16 C55A 149(5) 2_665 . . . ?
O1 Ti5 O15 C64 13(3) 2_665 . . . ?
O1 Ti5 O15 C64A -74.6(9) 2_665 . . . ?
O2 Ti1 O1 Ti4 138.6(3) . . . 2_665 ?
O2 Ti1 O1 Ti5 -5.20(6) . . . 2_665 ?
O2 Ti1 O3 Ti2 2.99(6) . . . . ?
O2 Ti1 O3 Ti3 168.1(3) . . . . ?
O2 Ti2 O4 Ti3 -14.96(19) . . . . ?
O2 Ti2 O4 Ti4 -174.56(16) . . . . ?
O2 Ti2 O17 C58 81.9(12) . . . . ?
O2 Ti2 O17 C58A 71.2(8) . . . . ?
O2 Ti5 O15 C64 125(3) 2_665 . . . ?
O2 Ti5 O15 C64A 37.1(8) 2_665 . . . ?
O3 Ti1 O1 Ti4 56.2(3) . . . 2_665 ?
O3 Ti1 O1 Ti5 -87.56(7) . . . 2_665 ?
O3 Ti1 O13 C46 167.0(5) . . . . ?
O3 Ti2 O4 Ti3 -5.50(6) . . . . ?
O3 Ti2 O4 Ti4 -165.1(2) . . . . ?
O3 Ti2 O17 C58 -15.8(13) . . . . ?
O3 Ti2 O17 C58A -26.5(9) . . . . ?
O3 Ti3 O14 C49 -97.6(3) . . . . ?
O4 Ti2 O17 C58 -96.3(12) . . . . ?
O4 Ti2 O17 C58A -107.0(8) . . . . ?
O4 Ti3 O3 Ti1 -170.4(3) . . . . ?
O4 Ti3 O3 Ti2 -5.34(6) . . . . ?
O4 Ti3 O14 C49 -8.8(5) . . . . ?
O4 Ti4 O16 C55 -41.3(7) . . . . ?
O4 Ti4 O16 C55A 4(5) . . . . ?
O5 Ti2 O4 Ti3 -98.47(7) 2_665 . . . ?
O5 Ti2 O4 Ti4 101.9(2) 2_665 . . . ?
O5 Ti2 O17 C58 162.9(12) 2_665 . . . ?
O5 Ti2 O17 C58A 152.1(8) 2_665 . . . ?
O5 Ti3 O3 Ti1 95.7(3) . . . . ?
O5 Ti3 O3 Ti2 -99.25(7) . . . . ?
O5 Ti3 O14 C49 160.5(3) . . . . ?
O5 Ti5 O15 C64 -153(3) . . . . ?
O5 Ti5 O15 C64A 119.2(8) . . . . ?
O6 Ti3 O3 Ti1 -175.85(19) . . . . ?
O6 Ti3 O3 Ti2 -10.8(2) . . . . ?
O6 Ti3 O14 C49 78.9(3) . . . . ?
O6 Ti4 O16 C55 -170.5(6) . . . . ?
O6 Ti4 O16 C55A -125(5) . . . . ?
O6 Ti5 O15 C64 -71(3) . . . . ?
O6 Ti5 O15 C64A -158.4(8) . . . . ?
O7 Ti2 O4 Ti3 73.66(8) . . . . ?
O7 Ti2 O4 Ti4 -85.9(2) . . . . ?
O7 Ti2 O17 C58 2.0(12) . . . . ?
O7 Ti2 O17 C58A -8.8(8) . . . . ?
O7 C31 C32 C33 0.6(4) . . . . ?
O7 C31 C32 C37 176.0(3) . . . . ?
O8 Ti1 O1 Ti4 152.2(3) . . . 2_665 ?
O8 Ti1 O1 Ti5 8.4(3) . . . 2_665 ?
O8 Ti1 O3 Ti2 -78.84(7) . . . . ?
O8 Ti1 O3 Ti3 86.3(3) . . . . ?
O8 Ti1 O13 C46 78.6(5) . . . . ?
O8 C31 C32 C33 -176.8(3) . . . . ?
O8 C31 C32 C37 -1.3(4) . . . . ?
O9 Ti3 O3 Ti1 -90.0(3) . . . . ?
O9 Ti3 O3 Ti2 75.04(7) . . . . ?
O9 Ti3 O14 C49 -2.0(3) . . . . ?
O9 C16 C17 C18 170.4(3) . . . . ?
O9 C16 C17 C22 -3.2(4) . . . . ?
O10 Ti4 O16 C55 -83.0(6) . . . . ?
O10 Ti4 O16 C55A -38(5) . . . . ?
O10 C16 C17 C18 -6.4(4) . . . . ?
O10 C16 C17 C22 180.0(3) . . . . ?
O11 Ti1 O1 Ti4 -138.8(3) . . . 2_665 ?
O11 Ti1 O1 Ti5 77.40(8) . . . 2_665 ?
O11 Ti1 O3 Ti2 -8.0(3) . . . . ?
O11 Ti1 O3 Ti3 157.1(2) . . . . ?
O11 Ti1 O13 C46 -8.9(5) . . . . ?
O11 C1 C2 C3 13.1(4) . . . . ?
O11 C1 C2 C7 -167.5(3) . . . . ?
O12 Ti5 O15 C64 35(3) 2_665 . . . ?
O12 Ti5 O15 C64A -52.7(8) 2_665 . . . ?
O12 C1 C2 C3 -165.9(3) . . . . ?
O12 C1 C2 C7 13.4(4) . . . . ?
O13 Ti1 O1 Ti4 -49.8(3) . . . 2_665 ?
O13 Ti1 O1 Ti5 166.48(7) . . . 2_665 ?
O13 Ti1 O3 Ti2 -171.76(7) . . . . ?
O13 Ti1 O3 Ti3 -6.7(3) . . . . ?
O14 Ti3 O3 Ti1 -4.9(3) . . . . ?
O14 Ti3 O3 Ti2 160.11(7) . . . . ?
O17 Ti2 O4 Ti3 160.81(7) . . . . ?
O17 Ti2 O4 Ti4 1.2(2) . . . . ?
O18 Ti4 O16 C55 15.4(6) . . . . ?
O18 Ti4 O16 C55A 61(5) . . . . ?
C1 C2 C3 C4 178.5(3) . . . . ?
C1 C2 C7 C6 179.9(3) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C2 C3 C4 C11 175.1(7) . . . . ?
C2 C3 C4 C11A -173.5(7) . . . . ?
C3 C2 C7 C6 -0.8(5) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C3 C4 C11 C8 -68.0(11) . . . . ?
C3 C4 C11 C9 51.9(12) . . . . ?
C3 C4 C11 C10 167.1(9) . . . . ?
C3 C4 C11A C8A -14.3(14) . . . . ?
C3 C4 C11A C10A -130.3(10) . . . . ?
C3 C4 C11A C9A 112.6(11) . . . . ?
C4 C5 C6 C7 -0.8(7) . . . . ?
C4 C5 C6 C12 179.4(4) . . . . ?
C5 C4 C11 C8 105.3(10) . . . . ?
C5 C4 C11 C9 -134.9(9) . . . . ?
C5 C4 C11 C10 -19.7(13) . . . . ?
C5 C4 C11A C8A 170.8(9) . . . . ?
C5 C4 C11A C10A 54.9(12) . . . . ?
C5 C4 C11A C9A -62.3(12) . . . . ?
C5 C6 C7 C2 1.6(6) . . . . ?
C5 C6 C12 C13 -1.4(8) . . . . ?
C5 C6 C12 C14 113.8(6) . . . . ?
C5 C6 C12 C15 -129.1(8) . . . . ?
C5 C6 C12 C13A -68.9(11) . . . . ?
C5 C6 C12 C14A 53.6(12) . . . . ?
C5 C6 C12 C15A -178.2(10) . . . . ?
C7 C2 C3 C4 -0.9(6) . . . . ?
C7 C6 C12 C13 178.8(5) . . . . ?
C7 C6 C12 C14 -66.0(7) . . . . ?
C7 C6 C12 C15 51.1(9) . . . . ?
C7 C6 C12 C13A 111.3(11) . . . . ?
C7 C6 C12 C14A -126.2(12) . . . . ?
C7 C6 C12 C15A 2.0(11) . . . . ?
C11 C4 C5 C6 -174.2(7) . . . . ?
C12 C6 C7 C2 -178.6(4) . . . . ?
C16 C17 C18 C19 -171.7(3) . . . . ?
C16 C17 C22 C21 171.8(3) . . . . ?
C17 C18 C19 C20 -1.3(6) . . . . ?
C17 C18 C19 C23 177.9(4) . . . . ?
C18 C17 C22 C21 -1.9(5) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C18 C19 C23 C24 -1.1(8) . . . . ?
C18 C19 C23 C25 -124.8(6) . . . . ?
C18 C19 C23 C26 117.1(6) . . . . ?
C18 C19 C23 C24A -63.7(13) . . . . ?
C18 C19 C23 C25A 179.8(15) . . . . ?
C18 C19 C23 C26A 51.4(13) . . . . ?
C19 C20 C21 C22 -0.7(7) . . . . ?
C19 C20 C21 C27 178.3(4) . . . . ?
C20 C19 C23 C24 178.1(6) . . . . ?
C20 C19 C23 C25 54.4(7) . . . . ?
C20 C19 C23 C26 -63.7(7) . . . . ?
C20 C19 C23 C24A 115.5(13) . . . . ?
C20 C19 C23 C25A -1.0(16) . . . . ?
C20 C19 C23 C26A -129.4(13) . . . . ?
C20 C21 C22 C17 1.2(5) . . . . ?
C20 C21 C27 C28 175.3(6) . . . . ?
C20 C21 C27 C29 -59.9(7) . . . . ?
C20 C21 C27 C30 57.8(7) . . . . ?
C20 C21 C27 C29A -1.9(11) . . . . ?
C20 C21 C27 C30A 129.1(9) . . . . ?
C20 C21 C27 C28A -114.5(8) . . . . ?
C22 C17 C18 C19 1.9(6) . . . . ?
C22 C21 C27 C28 -5.8(7) . . . . ?
C22 C21 C27 C29 119.0(6) . . . . ?
C22 C21 C27 C30 -123.3(6) . . . . ?
C22 C21 C27 C29A 177.0(10) . . . . ?
C22 C21 C27 C30A -52.0(10) . . . . ?
C22 C21 C27 C28A 64.4(8) . . . . ?
C23 C19 C20 C21 -178.5(4) . . . . ?
C27 C21 C22 C17 -177.7(3) . . . . ?
C31 C32 C33 C34 174.0(3) . . . . ?
C31 C32 C37 C36 -174.0(3) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C32 C33 C34 C42 -178.0(4) . . . . ?
C33 C32 C37 C36 1.5(5) . . . . ?
C33 C34 C35 C36 0.5(6) . . . . ?
C33 C34 C42 C43 119.6(5) . . . . ?
C33 C34 C42 C44 -125.7(5) . . . . ?
C33 C34 C42 C45 2.1(7) . . . . ?
C34 C35 C36 C37 -0.4(6) . . . . ?
C34 C35 C36 C38 179.8(4) . . . . ?
C35 C34 C42 C43 -58.8(6) . . . . ?
C35 C34 C42 C44 55.9(7) . . . . ?
C35 C34 C42 C45 -176.3(5) . . . . ?
C35 C36 C37 C32 -0.6(5) . . . . ?
C35 C36 C38 C39 117.4(7) . . . . ?
C35 C36 C38 C40 -2.3(9) . . . . ?
C35 C36 C38 C41 -121.9(7) . . . . ?
C35 C36 C38 C41A -172.7(9) . . . . ?
C35 C36 C38 C40A -50.9(10) . . . . ?
C35 C36 C38 C39A 67.4(11) . . . . ?
C37 C32 C33 C34 -1.4(5) . . . . ?
C37 C36 C38 C39 -62.4(7) . . . . ?
C37 C36 C38 C40 177.9(8) . . . . ?
C37 C36 C38 C41 58.3(8) . . . . ?
C37 C36 C38 C41A 7.5(10) . . . . ?
C37 C36 C38 C40A 129.3(9) . . . . ?
C37 C36 C38 C39A -112.4(11) . . . . ?
C38 C36 C37 C32 179.2(3) . . . . ?
C42 C34 C35 C36 179.0(4) . . . . ?
C62 N1 C61 O18 1.6(5) . . . . ?
C63 N1 C61 O18 -177.9(3) . . . . ?
C11A C4 C5 C6 174.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti-MB
_database_code_depnum_ccdc_archive 'CCDC 2215566'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H126 N2 O36 Ti10'
_chemical_formula_sum            'C84 H126 N2 O36 Ti10'
_chemical_formula_weight         2218.86
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.2841(7)
_cell_length_b                   15.8379(5)
_cell_length_c                   16.1254(6)
_cell_angle_alpha                119.360(4)
_cell_angle_beta                 99.503(4)
_cell_angle_gamma                106.205(4)
_cell_volume                     3046.9(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7360
_cell_measurement_theta_min      3.1820
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12433
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.064
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8412
_reflns_number_total             12433
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         12433
_refine_ls_number_restraints     311
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.072
_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)+(0.0963P)²+0.9085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1826
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8894(13)
 0.1106(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C36-C34 = C47-C46 = C47-C35 = C45-C34
 1.52 with sigma of 0.02
 C39-C37 = C44-C37 = C48-C37A = C43-C37A
 1.52 with sigma of 0.02
 O17-C34 = O17-C47
 1.4 with sigma of 0.02
 C51-C32 = C53-C31 = C33-C31 = C52-C51
 1.52 with sigma of 0.02
 O17-C47 \\sim O17-C34
 with sigma of 0.02
 O14-C49 \\sim O14-C28
 with sigma of 0.02
 C29-C28 \\sim C49-C38 \\sim C50-C28 \\sim C49-C30
 with sigma of 0.02
 O15-C51 \\sim O15-C31
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C48 \\sim C37A \\sim O16 \\sim C43: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C47 \\sim C46 \\sim C35 \\sim O17: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C36 \\sim C34 \\sim C45 \\sim O17: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C44 \\sim C37 \\sim C39 \\sim O16: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C49 \\sim C38 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C29 \\sim C28 \\sim C50 \\sim O14: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C48) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C39) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C48, C37A, C43, O16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C47, C35, C46, O17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C36, C45, O17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C39, C37, C44, O16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38, C49, C30, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C28, C50, C29, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C32, C51, C52, O15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C53, C31, C33, O15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(H45C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(C37A)=Sof(H37A)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C49)=Sof(H49)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C51)=Sof(H51)=1-
 FVAR(1)
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 FVAR(1)
7.a Riding coordinates:
 C48(H48A,H48B,H48C)
7.b Ternary CH refined with riding coordinates:
 C25(H25), C28(H28), C31(H31), C34(H34), C37(H37), C47(H47), C37A(H37A),
 C49(H49), C51(H51)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16),
 C19(H19), C20(H20), C23(H23), C24(H24), C40(H40)
7.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C38(H38A,
 H38B,H38C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49568(5) 0.65605(5) 0.50963(5) 0.02692(17) Uani 1 1 d . . . . .
Ti2 Ti 0.35294(5) 0.43808(5) 0.53195(5) 0.02729(17) Uani 1 1 d . . . . .
Ti3 Ti 0.49288(5) 0.45066(5) 0.25853(5) 0.02819(17) Uani 1 1 d . . . . .
Ti4 Ti 0.35474(5) 0.23136(5) 0.27894(5) 0.03234(18) Uani 1 1 d . . . . .
Ti5 Ti 0.57012(5) 0.32514(5) 0.31740(5) 0.03199(18) Uani 1 1 d . . . . .
O1 O 0.40948(18) 0.56797(19) 0.53668(18) 0.0284(5) Uani 1 1 d . . . . .
O2 O 0.51035(18) 0.55044(18) 0.39443(17) 0.0271(5) Uani 1 1 d . . . . .
O3 O 0.38065(17) 0.34604(18) 0.42234(18) 0.0280(5) Uani 1 1 d . . . . .
O4 O 0.43780(18) 0.33170(19) 0.26259(18) 0.0303(6) Uani 1 1 d . . . . .
O5 O 0.61919(19) 0.45237(19) 0.32436(18) 0.0305(6) Uani 1 1 d . . . . .
O6 O 0.47626(19) 0.23489(19) 0.33918(19) 0.0314(6) Uani 1 1 d . . . . .
O7 O 0.6994(2) 0.6639(2) 0.4220(2) 0.0358(6) Uani 1 1 d . . . . .
O8 O 0.5893(2) 0.5763(2) 0.2644(2) 0.0350(6) Uani 1 1 d . . . . .
O9 O 0.4019(2) 0.2113(2) 0.4724(2) 0.0361(6) Uani 1 1 d . . . . .
O10 O 0.2855(2) 0.1349(2) 0.3215(2) 0.0420(7) Uani 1 1 d . . . . .
O11 O 0.5106(2) 0.3471(2) 0.12467(19) 0.0360(6) Uani 1 1 d . . . . .
O12 O 0.5456(2) 0.2394(2) 0.1640(2) 0.0408(7) Uani 1 1 d . . . . .
O13 O 0.4087(2) 0.6823(2) 0.4474(2) 0.0378(6) Uani 1 1 d . . . . .
O14 O 0.22775(18) 0.4030(2) 0.4719(2) 0.0398(6) Uani 1 1 d D U . . .
O15 O 0.3894(2) 0.4441(2) 0.1815(2) 0.0418(7) Uani 1 1 d D . . . .
O16 O 0.3062(2) 0.1159(2) 0.1509(2) 0.0519(8) Uani 1 1 d . U . . .
O17 O 0.6697(2) 0.2924(3) 0.3369(2) 0.0505(8) Uani 1 1 d D U . . .
O18 O 0.2378(2) 0.2636(2) 0.2413(2) 0.0450(7) Uani 1 1 d . . . . .
N1 N 0.1636(3) 0.3695(3) 0.2453(3) 0.0577(11) Uani 1 1 d . . . . .
C1 C 0.6677(3) 0.6517(3) 0.3376(3) 0.0323(8) Uani 1 1 d . . . . .
C2 C 0.7258(3) 0.7310(3) 0.3215(3) 0.0364(9) Uani 1 1 d . . . . .
C3 C 0.8213(3) 0.8008(3) 0.3846(3) 0.0462(11) Uani 1 1 d . . . . .
H3 H 0.850014 0.799758 0.439441 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8745(4) 0.8722(4) 0.3671(4) 0.0552(12) Uani 1 1 d . . . . .
H4 H 0.939277 0.918001 0.409947 0.066 Uiso 1 1 calc R U . . .
C5 C 0.8348(4) 0.8775(4) 0.2884(4) 0.0594(13) Uani 1 1 d . . . . .
C6 C 0.8934(5) 0.9547(5) 0.2686(5) 0.098(2) Uani 1 1 d . . . . .
H6A H 0.958698 0.995189 0.317942 0.146 Uiso 1 1 calc R U . . .
H6B H 0.863521 1.002118 0.273861 0.146 Uiso 1 1 calc R U . . .
H6C H 0.895213 0.915915 0.201292 0.146 Uiso 1 1 calc R U . . .
C7 C 0.7384(4) 0.8095(4) 0.2265(4) 0.0611(14) Uani 1 1 d . . . . .
H7 H 0.709049 0.813654 0.174148 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6844(4) 0.7349(4) 0.2411(3) 0.0498(11) Uani 1 1 d . . . . .
H8 H 0.620350 0.687585 0.196905 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5262(3) 0.2654(3) 0.1024(3) 0.0378(9) Uani 1 1 d . . . . .
C10 C 0.5255(3) 0.1973(3) -0.0016(3) 0.0399(10) Uani 1 1 d . . . . .
C11 C 0.5013(4) 0.2191(4) -0.0736(3) 0.0528(12) Uani 1 1 d . . . . .
H11 H 0.486275 0.277241 -0.056190 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4995(4) 0.1542(4) -0.1715(4) 0.0659(15) Uani 1 1 d . . . . .
H12 H 0.483344 0.169932 -0.218909 0.079 Uiso 1 1 calc R U . . .
C13 C 0.5211(5) 0.0669(4) -0.2005(4) 0.0664(16) Uani 1 1 d . . . . .
C14 C 0.5226(6) -0.0001(5) -0.3052(4) 0.101(3) Uani 1 1 d . . . . .
H14A H 0.471488 -0.006269 -0.354151 0.152 Uiso 1 1 calc R U . . .
H14B H 0.512806 -0.069835 -0.321392 0.152 Uiso 1 1 calc R U . . .
H14C H 0.584638 0.032814 -0.307236 0.152 Uiso 1 1 calc R U . . .
C15 C 0.5465(5) 0.0472(4) -0.1269(4) 0.0703(16) Uani 1 1 d . . . . .
H15 H 0.564101 -0.009211 -0.143200 0.084 Uiso 1 1 calc R U . . .
C16 C 0.5462(4) 0.1095(4) -0.0305(3) 0.0549(13) Uani 1 1 d . . . . .
H16 H 0.560142 0.092182 0.016059 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3213(3) 0.1408(3) 0.4022(3) 0.0376(9) Uani 1 1 d . . . . .
C18 C 0.2627(3) 0.0570(3) 0.4130(3) 0.0411(10) Uani 1 1 d . . . . .
C19 C 0.1704(4) -0.0198(4) 0.3404(4) 0.0577(13) Uani 1 1 d . . . . .
H19 H 0.144282 -0.019164 0.284457 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1186(4) -0.0961(4) 0.3526(5) 0.0727(16) Uani 1 1 d . . . . .
H20 H 0.057736 -0.148229 0.302903 0.087 Uiso 1 1 calc R U . . .
C21 C 0.1530(4) -0.0985(4) 0.4357(5) 0.0652(15) Uani 1 1 d . . . . .
C22 C 0.0923(5) -0.1841(5) 0.4458(6) 0.096(2) Uani 1 1 d . . . . .
H22A H 0.024255 -0.205928 0.412764 0.144 Uiso 1 1 calc R U . . .
H22B H 0.106018 -0.156398 0.516686 0.144 Uiso 1 1 calc R U . . .
H22C H 0.108206 -0.244359 0.414267 0.144 Uiso 1 1 calc R U . . .
C23 C 0.2435(4) -0.0229(4) 0.5069(5) 0.0621(14) Uani 1 1 d . . . . .
H23 H 0.268697 -0.023746 0.562982 0.074 Uiso 1 1 calc R U . . .
C24 C 0.2987(3) 0.0558(3) 0.4966(4) 0.0466(11) Uani 1 1 d . . . . .
H24 H 0.359802 0.107397 0.546090 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4040(4) 0.7503(4) 0.4159(4) 0.0568(13) Uani 1 1 d . . . . .
H25 H 0.459069 0.819861 0.466013 0.068 Uiso 1 1 calc R U . . .
C26 C 0.3130(5) 0.7666(5) 0.4159(5) 0.087(2) Uani 1 1 d . . . . .
H26A H 0.258000 0.701643 0.361705 0.130 Uiso 1 1 calc R U . . .
H26B H 0.316521 0.822282 0.406015 0.130 Uiso 1 1 calc R U . . .
H26C H 0.305577 0.786329 0.480064 0.130 Uiso 1 1 calc R U . . .
C27 C 0.4174(5) 0.7083(5) 0.3156(4) 0.0763(17) Uani 1 1 d . . . . .
H27A H 0.480319 0.706351 0.322659 0.114 Uiso 1 1 calc R U . . .
H27B H 0.413353 0.754103 0.293727 0.114 Uiso 1 1 calc R U . . .
H27C H 0.367309 0.637647 0.265870 0.114 Uiso 1 1 calc R U . . .
C28 C 0.1286(7) 0.3593(9) 0.4575(13) 0.063(3) Uani 0.625(6) 1 d D U P A 1
H28 H 0.097696 0.386662 0.424021 0.076 Uiso 0.625(6) 1 calc R U P A 1
C29 C 0.1108(7) 0.3991(9) 0.5508(8) 0.085(3) Uani 0.625(6) 1 d D U P A 1
H29A H 0.042614 0.363382 0.536445 0.127 Uiso 0.625(6) 1 calc R U P A 1
H29B H 0.128936 0.474392 0.585169 0.127 Uiso 0.625(6) 1 calc R U P A 1
H29C H 0.148704 0.386391 0.593518 0.127 Uiso 0.625(6) 1 calc R U P A 1
C30 C 0.100(2) 0.2323(17) 0.381(3) 0.080(6) Uani 0.375(6) 1 d D U P A 2
H30A H 0.030891 0.193677 0.362038 0.120 Uiso 0.375(6) 1 calc R U P A 2
H30B H 0.135406 0.205596 0.409360 0.120 Uiso 0.375(6) 1 calc R U P A 2
H30C H 0.113279 0.223178 0.321973 0.120 Uiso 0.375(6) 1 calc R U P A 2
C31 C 0.3465(6) 0.4043(8) 0.0746(6) 0.055(2) Uani 0.625(6) 1 d D . P A 1
H31 H 0.358411 0.340964 0.034827 0.066 Uiso 0.625(6) 1 calc R U P A 1
C32 C 0.368(2) 0.466(3) 0.045(3) 0.082(6) Uani 0.375(6) 1 d D . P A 2
H32A H 0.430354 0.461660 0.050861 0.122 Uiso 0.375(6) 1 calc R U P A 2
H32B H 0.378483 0.539064 0.075721 0.122 Uiso 0.375(6) 1 calc R U P A 2
H32C H 0.328423 0.424872 -0.026319 0.122 Uiso 0.375(6) 1 calc R U P A 2
C33 C 0.2382(7) 0.3666(12) 0.0452(8) 0.098(4) Uani 0.625(6) 1 d D . P A 1
H33A H 0.222515 0.426882 0.077244 0.147 Uiso 0.625(6) 1 calc R U P A 1
H33B H 0.214205 0.320955 0.066875 0.147 Uiso 0.625(6) 1 calc R U P A 1
H33C H 0.208265 0.327637 -0.027590 0.147 Uiso 0.625(6) 1 calc R U P A 1
C34 C 0.7075(12) 0.2194(13) 0.2810(13) 0.076(3) Uani 0.375(6) 1 d D U P A 2
H34 H 0.654503 0.160422 0.216313 0.091 Uiso 0.375(6) 1 calc R U P A 2
C35 C 0.8274(10) 0.3252(13) 0.4237(12) 0.174(7) Uani 0.625(6) 1 d D U P A 1
H35A H 0.819474 0.384861 0.474944 0.261 Uiso 0.625(6) 1 calc R U P A 1
H35B H 0.879044 0.350339 0.403621 0.261 Uiso 0.625(6) 1 calc R U P A 1
H35C H 0.843458 0.287059 0.450765 0.261 Uiso 0.625(6) 1 calc R U P A 1
C36 C 0.7444(19) 0.1736(19) 0.3306(17) 0.107(5) Uani 0.375(6) 1 d D U P A 2
H36A H 0.810740 0.221038 0.376356 0.160 Uiso 0.375(6) 1 calc R U P A 2
H36B H 0.741737 0.106063 0.279831 0.160 Uiso 0.375(6) 1 calc R U P A 2
H36C H 0.704876 0.163420 0.368287 0.160 Uiso 0.375(6) 1 calc R U P A 2
C37 C 0.2390(9) 0.0275(10) 0.0630(8) 0.101(3) Uani 0.625(6) 1 d D U P A 1
H37 H 0.252092 -0.027919 0.066877 0.122 Uiso 0.625(6) 1 calc R U P A 1
C39 C 0.1356(9) 0.0021(11) 0.0645(11) 0.151(6) Uani 0.625(6) 1 d D U P A 1
H39A H 0.106485 0.036598 0.041107 0.227 Uiso 0.625(6) 1 calc R U P A 1
H39B H 0.138014 0.027399 0.132859 0.227 Uiso 0.625(6) 1 calc R U P A 1
H39C H 0.097246 -0.073638 0.020558 0.227 Uiso 0.625(6) 1 calc R U P A 1
C40 C 0.2388(3) 0.3537(4) 0.2747(3) 0.0462(11) Uani 1 1 d . . . . .
H40 H 0.296526 0.413180 0.323500 0.055 Uiso 1 1 calc R U . . .
C41 C 0.0712(4) 0.2791(5) 0.1672(5) 0.0849(19) Uani 1 1 d . . . . .
H41A H 0.080042 0.214180 0.139521 0.127 Uiso 1 1 calc R U . . .
H41B H 0.050986 0.288252 0.113633 0.127 Uiso 1 1 calc R U . . .
H41C H 0.022163 0.275614 0.197124 0.127 Uiso 1 1 calc R U . . .
C42 C 0.1707(5) 0.4782(5) 0.2893(5) 0.0859(19) Uani 1 1 d . . . . .
H42A H 0.234635 0.528517 0.340131 0.129 Uiso 1 1 calc R U . . .
H42B H 0.122444 0.486841 0.320206 0.129 Uiso 1 1 calc R U . . .
H42C H 0.159746 0.490287 0.236529 0.129 Uiso 1 1 calc R U . . .
C45 C 0.7895(14) 0.2688(16) 0.2559(16) 0.109(5) Uani 0.375(6) 1 d D U P A 2
H45A H 0.763729 0.280933 0.206281 0.164 Uiso 0.375(6) 1 calc R U P A 2
H45B H 0.820445 0.221468 0.228809 0.164 Uiso 0.375(6) 1 calc R U P A 2
H45C H 0.836578 0.335494 0.316732 0.164 Uiso 0.375(6) 1 calc R U P A 2
C46 C 0.7084(13) 0.1477(12) 0.2583(14) 0.187(9) Uani 0.625(6) 1 d D U P A 1
H46A H 0.643834 0.107833 0.250535 0.280 Uiso 0.625(6) 1 calc R U P A 1
H46B H 0.751924 0.119747 0.273910 0.280 Uiso 0.625(6) 1 calc R U P A 1
H46C H 0.707134 0.142104 0.196054 0.280 Uiso 0.625(6) 1 calc R U P A 1
C47 C 0.7418(8) 0.2584(10) 0.3403(11) 0.121(4) Uani 0.625(6) 1 d D U P A 1
H47 H 0.767794 0.283439 0.300924 0.145 Uiso 0.625(6) 1 calc R U P A 1
C48 C 0.187(2) -0.0520(14) 0.018(2) 0.159(8) Uani 0.375(6) 1 d D U P A 2
H48A H 0.137157 -0.096565 -0.049045 0.239 Uiso 0.375(6) 1 d R U P A 2
H48B H 0.160757 -0.058105 0.065305 0.239 Uiso 0.375(6) 1 d R U P A 2
H48C H 0.239787 -0.074085 0.015575 0.239 Uiso 0.375(6) 1 d R U P A 2
C44 C 0.2603(14) 0.0116(14) -0.0249(9) 0.166(6) Uani 0.625(6) 1 d D U P A 1
H44A H 0.240730 -0.063098 -0.073748 0.248 Uiso 0.625(6) 1 calc R U P A 1
H44B H 0.329168 0.049511 -0.005626 0.248 Uiso 0.625(6) 1 calc R U P A 1
H44C H 0.225284 0.037856 -0.054558 0.248 Uiso 0.625(6) 1 calc R U P A 1
C43 C 0.2685(19) 0.094(2) -0.0067(14) 0.132(7) Uani 0.375(6) 1 d D U P A 2
H43A H 0.332680 0.095407 0.005654 0.198 Uiso 0.375(6) 1 calc R U P A 2
H43B H 0.273416 0.163779 0.013804 0.198 Uiso 0.375(6) 1 calc R U P A 2
H43C H 0.229921 0.043758 -0.078034 0.198 Uiso 0.375(6) 1 calc R U P A 2
C37A C 0.2227(16) 0.0629(14) 0.0514(13) 0.097(4) Uani 0.375(6) 1 d D U P A 2
H37A H 0.171756 0.088668 0.063748 0.117 Uiso 0.375(6) 1 calc R U P A 2
C38 C 0.0824(12) 0.4219(16) 0.479(2) 0.113(7) Uani 0.375(6) 1 d D U P A 2
H38A H 0.080922 0.439744 0.429888 0.170 Uiso 0.375(6) 1 calc R U P A 2
H38B H 0.118939 0.485571 0.546321 0.170 Uiso 0.375(6) 1 calc R U P A 2
H38C H 0.016919 0.388642 0.473689 0.170 Uiso 0.375(6) 1 calc R U P A 2
C49 C 0.1293(14) 0.3475(16) 0.458(3) 0.092(6) Uani 0.375(6) 1 d D U P A 2
H49 H 0.139759 0.349464 0.521096 0.110 Uiso 0.375(6) 1 calc R U P A 2
C50 C 0.0769(13) 0.2411(11) 0.3851(16) 0.081(5) Uani 0.625(6) 1 d D U P A 1
H50A H 0.092619 0.208395 0.418755 0.122 Uiso 0.625(6) 1 calc R U P A 1
H50B H 0.097140 0.218277 0.327310 0.122 Uiso 0.625(6) 1 calc R U P A 1
H50C H 0.007680 0.220316 0.362586 0.122 Uiso 0.625(6) 1 calc R U P A 1
C52 C 0.2635(13) 0.3001(13) 0.0312(11) 0.083(5) Uani 0.375(6) 1 d D . P A 2
H52A H 0.223943 0.276541 -0.035248 0.124 Uiso 0.375(6) 1 calc R U P A 2
H52B H 0.222504 0.278189 0.062510 0.124 Uiso 0.375(6) 1 calc R U P A 2
H52C H 0.309902 0.269251 0.025042 0.124 Uiso 0.375(6) 1 calc R U P A 2
C51 C 0.3179(11) 0.4221(13) 0.0974(10) 0.061(4) Uani 0.375(6) 1 d D . P A 2
H51 H 0.273212 0.454615 0.120168 0.074 Uiso 0.375(6) 1 calc R U P A 2
C53 C 0.4011(12) 0.4843(16) 0.0573(16) 0.075(4) Uani 0.625(6) 1 d D . P A 1
H53A H 0.378242 0.455364 -0.014221 0.112 Uiso 0.625(6) 1 calc R U P A 1
H53B H 0.469548 0.501547 0.080868 0.112 Uiso 0.625(6) 1 calc R U P A 1
H53C H 0.390685 0.547736 0.094128 0.112 Uiso 0.625(6) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Ti2 3.0793(9) 2_666 ?
Ti1 Ti4 3.0364(10) 2_666 ?
Ti1 Ti5 3.0264(9) 2_666 ?
Ti1 O1 1.906(2) . ?
Ti1 O2 1.897(2) . ?
Ti1 O3 2.040(2) 2_666 ?
Ti1 O6 2.055(3) 2_666 ?
Ti1 O9 2.089(3) 2_666 ?
Ti1 O13 1.796(3) . ?
Ti2 Ti3 3.0477(9) 2_666 ?
Ti2 Ti5 3.0016(10) 2_666 ?
Ti2 O1 1.954(2) . ?
Ti2 O2 2.137(2) 2_666 ?
Ti2 O3 1.869(2) . ?
Ti2 O5 1.970(2) 2_666 ?
Ti2 O7 2.109(2) 2_666 ?
Ti2 O14 1.782(3) . ?
Ti3 O2 1.883(2) . ?
Ti3 O4 1.875(2) . ?
Ti3 O5 2.030(3) . ?
Ti3 O8 2.067(3) . ?
Ti3 O11 2.096(3) . ?
Ti3 O15 1.786(3) . ?
Ti4 O3 1.995(2) . ?
Ti4 O4 1.898(2) . ?
Ti4 O6 1.921(3) . ?
Ti4 O10 2.071(3) . ?
Ti4 O16 1.787(3) . ?
Ti4 O18 2.069(3) . ?
Ti5 O1 2.014(2) 2_666 ?
Ti5 O4 2.121(3) . ?
Ti5 O5 1.882(2) . ?
Ti5 O6 1.934(3) . ?
Ti5 O12 2.054(3) . ?
Ti5 O17 1.768(3) . ?
O7 C1 1.265(4) . ?
O8 C1 1.267(5) . ?
O9 C17 1.256(5) . ?
O10 C17 1.273(5) . ?
O11 C9 1.267(4) . ?
O12 C9 1.271(5) . ?
O13 C25 1.410(5) . ?
O14 C28 1.404(8) . ?
O14 C49 1.432(14) . ?
O15 C31 1.459(7) . ?
O15 C51 1.410(11) . ?
O16 C37 1.340(10) . ?
O16 C37A 1.521(18) . ?
O17 C34 1.416(11) . ?
O17 C47 1.360(8) . ?
O18 C40 1.249(5) . ?
N1 C40 1.306(5) . ?
N1 C41 1.465(7) . ?
N1 C42 1.466(7) . ?
C1 C2 1.486(5) . ?
C2 C3 1.376(6) . ?
C2 C8 1.383(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(7) . ?
C5 C6 1.504(6) . ?
C5 C7 1.380(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.386(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.480(5) . ?
C10 C11 1.388(6) . ?
C10 C16 1.382(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(7) . ?
C13 C14 1.500(7) . ?
C13 C15 1.391(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.375(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.486(5) . ?
C18 C19 1.393(6) . ?
C18 C24 1.380(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(8) . ?
C21 C22 1.513(7) . ?
C21 C23 1.367(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.399(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9800 . ?
C25 C26 1.484(7) . ?
C25 C27 1.495(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.428(15) . ?
C28 C50 1.490(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C49 1.487(16) . ?
C31 H31 0.9800 . ?
C31 C33 1.494(11) . ?
C31 C53 1.489(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C51 1.517(17) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C36 1.461(16) . ?
C34 C45 1.509(16) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C47 1.375(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9800 . ?
C37 C39 1.526(14) . ?
C37 C44 1.423(14) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C47 1.444(13) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9601 . ?
C48 H48C 0.9601 . ?
C48 C37A 1.510(17) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C37A 1.445(17) . ?
C37A H37A 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C49 1.475(17) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 C51 1.534(16) . ?
C51 H51 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

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
Ti4 Ti1 Ti2 76.55(2) 2_666 2_666 ?
Ti5 Ti1 Ti2 117.42(3) 2_666 2_666 ?
Ti5 Ti1 Ti4 59.75(2) 2_666 2_666 ?
O1 Ti1 Ti2 103.41(8) . 2_666 ?
O1 Ti1 Ti4 89.40(8) . 2_666 ?
O1 Ti1 Ti5 40.78(7) . 2_666 ?
O1 Ti1 O3 95.64(10) . 2_666 ?
O1 Ti1 O6 79.88(10) . 2_666 ?
O1 Ti1 O9 161.91(11) . 2_666 ?
O2 Ti1 Ti2 43.21(7) . 2_666 ?
O2 Ti1 Ti4 119.69(8) . 2_666 ?
O2 Ti1 Ti5 137.70(7) . 2_666 ?
O2 Ti1 O1 100.09(10) . . ?
O2 Ti1 O3 79.06(10) . 2_666 ?
O2 Ti1 O6 158.05(11) . 2_666 ?
O2 Ti1 O9 96.98(10) . 2_666 ?
O3 Ti1 Ti2 36.11(7) 2_666 2_666 ?
O3 Ti1 Ti4 40.64(7) 2_666 2_666 ?
O3 Ti1 Ti5 88.34(7) 2_666 2_666 ?
O3 Ti1 O6 79.10(10) 2_666 2_666 ?
O3 Ti1 O9 81.70(10) 2_666 2_666 ?
O6 Ti1 Ti2 115.13(8) 2_666 2_666 ?
O6 Ti1 Ti4 38.60(7) 2_666 2_666 ?
O6 Ti1 Ti5 39.17(7) 2_666 2_666 ?
O6 Ti1 O9 82.05(10) 2_666 2_666 ?
O9 Ti1 Ti2 85.04(8) 2_666 2_666 ?
O9 Ti1 Ti4 76.89(8) 2_666 2_666 ?
O9 Ti1 Ti5 121.12(8) 2_666 2_666 ?
O13 Ti1 Ti2 139.50(9) . 2_666 ?
O13 Ti1 Ti4 137.41(9) . 2_666 ?
O13 Ti1 Ti5 101.55(9) . 2_666 ?
O13 Ti1 O1 98.89(12) . . ?
O13 Ti1 O2 99.98(11) . . ?
O13 Ti1 O3 165.37(11) . 2_666 ?
O13 Ti1 O6 101.71(11) . 2_666 ?
O13 Ti1 O9 83.94(12) . 2_666 ?
Ti3 Ti2 Ti1 75.05(2) 2_666 2_666 ?
Ti5 Ti2 Ti1 117.17(3) 2_666 2_666 ?
Ti5 Ti2 Ti3 59.59(2) 2_666 2_666 ?
O1 Ti2 Ti1 102.37(8) . 2_666 ?
O1 Ti2 Ti3 88.50(7) . 2_666 ?
O1 Ti2 Ti5 41.61(7) . 2_666 ?
O1 Ti2 O2 95.12(10) . 2_666 ?
O1 Ti2 O5 79.32(10) . 2_666 ?
O1 Ti2 O7 160.84(11) . 2_666 ?
O2 Ti2 Ti1 37.43(6) 2_666 2_666 ?
O2 Ti2 Ti3 37.68(6) 2_666 2_666 ?
O2 Ti2 Ti5 87.24(7) 2_666 2_666 ?
O3 Ti2 Ti1 40.04(7) . 2_666 ?
O3 Ti2 Ti3 114.91(8) . 2_666 ?
O3 Ti2 Ti5 136.47(8) . 2_666 ?
O3 Ti2 O1 99.06(10) . . ?
O3 Ti2 O2 77.23(10) . 2_666 ?
O3 Ti2 O5 155.64(11) . 2_666 ?
O3 Ti2 O7 98.53(10) . 2_666 ?
O5 Ti2 Ti1 116.13(8) 2_666 2_666 ?
O5 Ti2 Ti3 41.10(7) 2_666 2_666 ?
O5 Ti2 Ti5 37.77(7) 2_666 2_666 ?
O5 Ti2 O2 78.71(10) 2_666 2_666 ?
O5 Ti2 O7 81.52(10) 2_666 2_666 ?
O7 Ti2 Ti1 86.38(8) 2_666 2_666 ?
O7 Ti2 Ti3 77.21(8) 2_666 2_666 ?
O7 Ti2 Ti5 119.23(8) 2_666 2_666 ?
O7 Ti2 O2 81.41(10) 2_666 2_666 ?
O14 Ti2 Ti1 138.64(10) . 2_666 ?
O14 Ti2 Ti3 141.56(10) . 2_666 ?
O14 Ti2 Ti5 101.92(10) . 2_666 ?
O14 Ti2 O1 97.90(12) . . ?
O14 Ti2 O2 166.95(11) . 2_666 ?
O14 Ti2 O3 101.51(12) . . ?
O14 Ti2 O5 102.78(12) . 2_666 ?
O14 Ti2 O7 85.97(12) . 2_666 ?
O2 Ti3 Ti2 43.91(8) . 2_666 ?
O2 Ti3 O5 83.48(10) . . ?
O2 Ti3 O8 87.06(10) . . ?
O2 Ti3 O11 165.17(11) . . ?
O4 Ti3 Ti2 89.21(8) . 2_666 ?
O4 Ti3 O2 94.41(10) . . ?
O4 Ti3 O5 82.13(10) . . ?
O4 Ti3 O8 163.70(12) . . ?
O4 Ti3 O11 86.58(10) . . ?
O5 Ti3 Ti2 39.64(7) . 2_666 ?
O5 Ti3 O8 81.91(10) . . ?
O5 Ti3 O11 82.00(10) . . ?
O8 Ti3 Ti2 80.60(8) . 2_666 ?
O8 Ti3 O11 87.93(10) . . ?
O11 Ti3 Ti2 121.40(8) . 2_666 ?
O15 Ti3 Ti2 148.70(10) . 2_666 ?
O15 Ti3 O2 105.57(12) . . ?
O15 Ti3 O4 102.24(12) . . ?
O15 Ti3 O5 169.44(12) . . ?
O15 Ti3 O8 92.95(12) . . ?
O15 Ti3 O11 88.63(12) . . ?
O3 Ti4 Ti1 41.77(7) . 2_666 ?
O3 Ti4 O10 81.97(10) . . ?
O3 Ti4 O18 85.14(11) . . ?
O4 Ti4 Ti1 88.51(8) . 2_666 ?
O4 Ti4 O3 91.12(10) . . ?
O4 Ti4 O6 82.52(11) . . ?
O4 Ti4 O10 169.38(11) . . ?
O4 Ti4 O18 91.43(11) . . ?
O6 Ti4 Ti1 41.87(7) . 2_666 ?
O6 Ti4 O3 83.49(10) . . ?
O6 Ti4 O10 88.67(11) . . ?
O6 Ti4 O18 167.00(11) . . ?
O10 Ti4 Ti1 80.97(8) . 2_666 ?
O16 Ti4 Ti1 144.25(11) . 2_666 ?
O16 Ti4 O3 167.61(13) . . ?
O16 Ti4 O4 99.37(12) . . ?
O16 Ti4 O6 104.30(13) . . ?
O16 Ti4 O10 88.50(12) . . ?
O16 Ti4 O18 88.00(14) . . ?
O18 Ti4 Ti1 126.88(9) . 2_666 ?
O18 Ti4 O10 95.98(12) . . ?
Ti2 Ti5 Ti1 77.00(2) 2_666 2_666 ?
O1 Ti5 Ti1 38.18(7) 2_666 2_666 ?
O1 Ti5 Ti2 40.10(7) 2_666 2_666 ?
O1 Ti5 O4 91.92(10) 2_666 . ?
O1 Ti5 O12 168.08(10) 2_666 . ?
O4 Ti5 Ti1 84.92(7) . 2_666 ?
O4 Ti5 Ti2 86.12(7) . 2_666 ?
O5 Ti5 Ti1 115.33(8) . 2_666 ?
O5 Ti5 Ti2 39.87(7) . 2_666 ?
O5 Ti5 O1 79.91(10) . 2_666 ?
O5 Ti5 O4 79.56(10) . . ?
O5 Ti5 O6 148.30(11) . . ?
O5 Ti5 O12 89.52(11) . . ?
O6 Ti5 Ti1 42.17(7) . 2_666 ?
O6 Ti5 Ti2 117.27(8) . 2_666 ?
O6 Ti5 O1 80.27(10) . 2_666 ?
O6 Ti5 O4 76.64(10) . . ?
O6 Ti5 O12 106.78(11) . . ?
O12 Ti5 Ti1 148.43(9) . 2_666 ?
O12 Ti5 Ti2 129.33(8) . 2_666 ?
O12 Ti5 O4 80.67(10) . . ?
O17 Ti5 Ti1 101.51(10) . 2_666 ?
O17 Ti5 Ti2 105.79(11) . 2_666 ?
O17 Ti5 O1 99.83(13) . 2_666 ?
O17 Ti5 O4 167.40(13) . . ?
O17 Ti5 O5 106.82(13) . . ?
O17 Ti5 O6 100.76(13) . . ?
O17 Ti5 O12 88.43(13) . . ?
Ti1 O1 Ti2 152.93(14) . . ?
Ti1 O1 Ti5 101.04(11) . 2_666 ?
Ti2 O1 Ti5 98.30(10) . 2_666 ?
Ti1 O2 Ti2 99.36(10) . 2_666 ?
Ti3 O2 Ti1 161.67(14) . . ?
Ti3 O2 Ti2 98.41(10) . 2_666 ?
Ti2 O3 Ti1 103.85(11) . 2_666 ?
Ti2 O3 Ti4 157.29(14) . . ?
Ti4 O3 Ti1 97.59(11) . 2_666 ?
Ti3 O4 Ti4 161.97(15) . . ?
Ti3 O4 Ti5 97.38(11) . . ?
Ti4 O4 Ti5 97.27(10) . . ?
Ti2 O5 Ti3 99.26(11) 2_666 . ?
Ti5 O5 Ti2 102.36(11) . 2_666 ?
Ti5 O5 Ti3 100.36(12) . . ?
Ti4 O6 Ti1 99.53(11) . 2_666 ?
Ti4 O6 Ti5 103.17(11) . . ?
Ti5 O6 Ti1 98.66(11) . 2_666 ?
C1 O7 Ti2 129.6(3) . 2_666 ?
C1 O8 Ti3 127.2(2) . . ?
C17 O9 Ti1 130.9(2) . 2_666 ?
C17 O10 Ti4 125.8(3) . . ?
C9 O11 Ti3 127.4(2) . . ?
C9 O12 Ti5 127.7(3) . . ?
C25 O13 Ti1 141.1(3) . . ?
C28 O14 Ti2 151.5(9) . . ?
C49 O14 Ti2 145.0(18) . . ?
C31 O15 Ti3 136.5(4) . . ?
C51 O15 Ti3 162.7(8) . . ?
C37 O16 Ti4 158.2(6) . . ?
C37A O16 Ti4 139.0(9) . . ?
C34 O17 Ti5 139.9(8) . . ?
C47 O17 Ti5 173.5(6) . . ?
C40 O18 Ti4 126.4(3) . . ?
C40 N1 C41 120.6(4) . . ?
C40 N1 C42 120.4(4) . . ?
C41 N1 C42 119.0(4) . . ?
O7 C1 O8 125.0(3) . . ?
O7 C1 C2 118.3(4) . . ?
O8 C1 C2 116.7(3) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C8 118.7(4) . . ?
C8 C2 C1 120.0(4) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 C7 118.0(4) . . ?
C7 C5 C6 120.3(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 119.5 . . ?
C5 C7 C8 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C2 C8 C7 120.0(4) . . ?
C2 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
O11 C9 O12 124.7(4) . . ?
O11 C9 C10 117.8(3) . . ?
O12 C9 C10 117.5(3) . . ?
C11 C10 C9 120.2(4) . . ?
C16 C10 C9 121.4(4) . . ?
C16 C10 C11 118.4(4) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 C15 117.4(4) . . ?
C15 C13 C14 121.3(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15 119.4 . . ?
C16 C15 C13 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C10 C16 H16 119.4 . . ?
C15 C16 C10 121.1(4) . . ?
C15 C16 H16 119.4 . . ?
O9 C17 O10 125.0(4) . . ?
O9 C17 C18 118.2(4) . . ?
O10 C17 C18 116.9(4) . . ?
C19 C18 C17 120.6(4) . . ?
C24 C18 C17 120.1(4) . . ?
C24 C18 C19 119.3(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(5) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.6(5) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C22 120.4(5) . . ?
C23 C21 C20 118.1(4) . . ?
C23 C21 C22 121.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23 119.6 . . ?
C21 C23 C24 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C18 C24 C23 120.1(5) . . ?
C18 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
O13 C25 H25 107.4 . . ?
O13 C25 C26 110.9(4) . . ?
O13 C25 C27 109.5(4) . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C27 113.9(5) . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O14 C28 H28 104.6 . . ?
O14 C28 C29 113.2(11) . . ?
O14 C28 C50 115.1(10) . . ?
C29 C28 H28 104.6 . . ?
C29 C28 C50 113.2(14) . . ?
C50 C28 H28 104.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C49 C30 H30A 109.5 . . ?
C49 C30 H30B 109.5 . . ?
C49 C30 H30C 109.5 . . ?
O15 C31 H31 106.4 . . ?
O15 C31 C33 108.9(7) . . ?
O15 C31 C53 108.9(10) . . ?
C33 C31 H31 106.4 . . ?
C53 C31 H31 106.4 . . ?
C53 C31 C33 119.0(11) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C51 C32 H32A 109.5 . . ?
C51 C32 H32B 109.5 . . ?
C51 C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O17 C34 H34 107.5 . . ?
O17 C34 C36 115.3(13) . . ?
O17 C34 C45 112.1(12) . . ?
C36 C34 H34 107.5 . . ?
C36 C34 C45 106.7(17) . . ?
C45 C34 H34 107.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C47 C35 H35A 109.5 . . ?
C47 C35 H35B 109.5 . . ?
C47 C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O16 C37 H37 101.1 . . ?
O16 C37 C39 112.7(9) . . ?
O16 C37 C44 113.8(11) . . ?
C39 C37 H37 101.1 . . ?
C44 C37 H37 101.1 . . ?
C44 C37 C39 122.6(13) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O18 C40 N1 123.9(4) . . ?
O18 C40 H40 118.0 . . ?
N1 C40 H40 118.0 . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C45 H45A 109.5 . . ?
C34 C45 H45B 109.5 . . ?
C34 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
O17 C47 C35 118.3(10) . . ?
O17 C47 C46 111.3(9) . . ?
O17 C47 H47 92.6 . . ?
C35 C47 C46 129.8(11) . . ?
C35 C47 H47 92.6 . . ?
C46 C47 H47 92.6 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C37A C48 H48A 109.3 . . ?
C37A C48 H48B 108.0 . . ?
C37A C48 H48C 111.1 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37A C43 H43A 109.5 . . ?
C37A C43 H43B 109.5 . . ?
C37A C43 H43C 109.5 . . ?
O16 C37A H37A 111.0 . . ?
C48 C37A O16 100.2(14) . . ?
C48 C37A H37A 111.0 . . ?
C43 C37A O16 103.8(15) . . ?
C43 C37A C48 119(2) . . ?
C43 C37A H37A 111.0 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C49 C38 H38A 109.5 . . ?
C49 C38 H38B 109.5 . . ?
C49 C38 H38C 109.5 . . ?
O14 C49 C30 107.0(17) . . ?
O14 C49 C38 106.9(15) . . ?
O14 C49 H49 100.7 . . ?
C30 C49 H49 100.7 . . ?
C38 C49 C30 135(3) . . ?
C38 C49 H49 100.7 . . ?
C28 C50 H50A 109.5 . . ?
C28 C50 H50B 109.5 . . ?
C28 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
O15 C51 C32 108.9(16) . . ?
O15 C51 C52 103.7(11) . . ?
O15 C51 H51 110.2 . . ?
C32 C51 C52 113(2) . . ?
C32 C51 H51 110.2 . . ?
C52 C51 H51 110.2 . . ?
C31 C53 H53A 109.5 . . ?
C31 C53 H53B 109.5 . . ?
C31 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

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 Ti2 O3 Ti4 160.3(4) 2_666 . . . ?
Ti1 Ti2 O14 C28 95.5(11) 2_666 . . . ?
Ti1 Ti2 O14 C49 87(2) 2_666 . . . ?
Ti1 Ti4 O4 Ti3 -97.9(5) 2_666 . . . ?
Ti1 Ti4 O4 Ti5 46.21(8) 2_666 . . . ?
Ti1 Ti4 O16 C37 125.5(17) 2_666 . . . ?
Ti1 Ti4 O16 C37A 172.7(12) 2_666 . . . ?
Ti1 Ti5 O5 Ti2 17.27(13) 2_666 . . 2_666 ?
Ti1 Ti5 O5 Ti3 -84.72(10) 2_666 . . . ?
Ti1 Ti5 O17 C34 133.4(11) 2_666 . . . ?
Ti1 O9 C17 O10 2.2(6) 2_666 . . . ?
Ti1 O9 C17 C18 -178.2(2) 2_666 . . . ?
Ti1 O13 C25 C26 -151.1(4) . . . . ?
Ti1 O13 C25 C27 82.4(6) . . . . ?
Ti2 Ti1 O2 Ti3 -165.6(5) 2_666 . . . ?
Ti2 Ti1 O13 C25 -70.8(5) 2_666 . . . ?
Ti2 Ti3 O2 Ti1 165.7(5) 2_666 . . . ?
Ti2 Ti3 O4 Ti4 99.6(5) 2_666 . . . ?
Ti2 Ti3 O4 Ti5 -44.56(8) 2_666 . . . ?
Ti2 Ti3 O15 C31 153.0(6) 2_666 . . . ?
Ti2 Ti3 O15 C51 157(2) 2_666 . . . ?
Ti2 Ti5 O5 Ti3 -101.98(14) 2_666 . . . ?
Ti2 Ti5 O17 C34 -147.0(11) 2_666 . . . ?
Ti2 O7 C1 O8 7.0(6) 2_666 . . . ?
Ti2 O7 C1 C2 -172.9(2) 2_666 . . . ?
Ti2 O14 C28 C29 49.0(18) . . . . ?
Ti2 O14 C28 C50 -83(2) . . . . ?
Ti2 O14 C49 C30 -80(4) . . . . ?
Ti2 O14 C49 C38 129.9(19) . . . . ?
Ti3 Ti2 O3 Ti1 5.91(12) 2_666 . . 2_666 ?
Ti3 Ti2 O3 Ti4 166.2(3) 2_666 . . . ?
Ti3 Ti2 O14 C28 -47.9(11) 2_666 . . . ?
Ti3 Ti2 O14 C49 -57(2) 2_666 . . . ?
Ti3 O8 C1 O7 -1.7(6) . . . . ?
Ti3 O8 C1 C2 178.2(2) . . . . ?
Ti3 O11 C9 O12 -8.9(6) . . . . ?
Ti3 O11 C9 C10 173.4(3) . . . . ?
Ti3 O15 C31 C33 148.4(8) . . . . ?
Ti3 O15 C31 C53 -80.3(13) . . . . ?
Ti3 O15 C51 C32 -56(4) . . . . ?
Ti3 O15 C51 C52 65(3) . . . . ?
Ti4 Ti1 O2 Ti2 -3.78(12) 2_666 . . 2_666 ?
Ti4 Ti1 O2 Ti3 -169.4(4) 2_666 . . . ?
Ti4 Ti1 O13 C25 67.3(5) 2_666 . . . ?
Ti4 O10 C17 O9 5.3(6) . . . . ?
Ti4 O10 C17 C18 -174.3(3) . . . . ?
Ti4 O16 C37 C39 1(3) . . . . ?
Ti4 O16 C37 C44 146.4(15) . . . . ?
Ti4 O16 C37A C48 -136.3(17) . . . . ?
Ti4 O16 C37A C43 100.2(19) . . . . ?
Ti4 O18 C40 N1 177.2(3) . . . . ?
Ti5 Ti1 O2 Ti2 -80.19(13) 2_666 . . 2_666 ?
Ti5 Ti1 O2 Ti3 114.2(4) 2_666 . . . ?
Ti5 Ti1 O13 C25 124.8(4) 2_666 . . . ?
Ti5 Ti2 O3 Ti1 77.15(13) 2_666 . . 2_666 ?
Ti5 Ti2 O3 Ti4 -122.5(3) 2_666 . . . ?
Ti5 Ti2 O14 C28 -103.4(11) 2_666 . . . ?
Ti5 Ti2 O14 C49 -112(2) 2_666 . . . ?
Ti5 O12 C9 O11 -6.3(6) . . . . ?
Ti5 O12 C9 C10 171.4(3) . . . . ?
Ti5 O17 C34 C36 -137.9(15) . . . . ?
Ti5 O17 C34 C45 99.8(16) . . . . ?
O1 Ti1 O2 Ti2 -98.89(10) . . . 2_666 ?
O1 Ti1 O2 Ti3 95.5(4) . . . . ?
O1 Ti1 O13 C25 166.2(4) . . . . ?
O1 Ti2 O3 Ti1 98.48(11) . . . 2_666 ?
O1 Ti2 O3 Ti4 -101.2(3) . . . . ?
O1 Ti2 O14 C28 -145.5(10) . . . . ?
O1 Ti2 O14 C49 -154(2) . . . . ?
O1 Ti5 O5 Ti2 2.64(11) 2_666 . . 2_666 ?
O1 Ti5 O5 Ti3 -99.35(11) 2_666 . . . ?
O1 Ti5 O17 C34 172.3(11) 2_666 . . . ?
O2 Ti1 O13 C25 -91.8(4) . . . . ?
O2 Ti2 O3 Ti1 5.23(9) 2_666 . . 2_666 ?
O2 Ti2 O3 Ti4 165.6(4) 2_666 . . . ?
O2 Ti2 O14 C28 30.4(13) 2_666 . . . ?
O2 Ti2 O14 C49 22(2) 2_666 . . . ?
O2 Ti3 O4 Ti4 55.9(5) . . . . ?
O2 Ti3 O4 Ti5 -88.20(11) . . . . ?
O2 Ti3 O15 C31 164.1(6) . . . . ?
O2 Ti3 O15 C51 168(2) . . . . ?
O3 Ti1 O2 Ti2 -5.04(9) 2_666 . . 2_666 ?
O3 Ti1 O2 Ti3 -170.7(4) 2_666 . . . ?
O3 Ti1 O13 C25 -6.9(8) 2_666 . . . ?
O3 Ti2 O14 C28 113.5(11) . . . . ?
O3 Ti2 O14 C49 105(2) . . . . ?
O3 Ti4 O4 Ti3 -56.2(5) . . . . ?
O3 Ti4 O4 Ti5 87.90(10) . . . . ?
O3 Ti4 O16 C37 14(2) . . . . ?
O3 Ti4 O16 C37A 60.8(14) . . . . ?
O4 Ti3 O2 Ti1 -110.1(4) . . . . ?
O4 Ti3 O2 Ti2 84.25(11) . . . 2_666 ?
O4 Ti3 O15 C31 -97.7(6) . . . . ?
O4 Ti3 O15 C51 -94(2) . . . . ?
O4 Ti4 O16 C37 -133.9(18) . . . . ?
O4 Ti4 O16 C37A -86.7(12) . . . . ?
O4 Ti5 O5 Ti2 96.50(12) . . . 2_666 ?
O4 Ti5 O5 Ti3 -5.48(10) . . . . ?
O4 Ti5 O17 C34 13.6(13) . . . . ?
O5 Ti2 O3 Ti1 14.4(3) 2_666 . . 2_666 ?
O5 Ti2 O3 Ti4 174.7(2) 2_666 . . . ?
O5 Ti2 O14 C28 -64.7(11) 2_666 . . . ?
O5 Ti2 O14 C49 -73(2) 2_666 . . . ?
O5 Ti3 O2 Ti1 168.4(4) . . . . ?
O5 Ti3 O2 Ti2 2.71(9) . . . 2_666 ?
O5 Ti3 O4 Ti4 138.7(5) . . . . ?
O5 Ti3 O4 Ti5 -5.42(9) . . . . ?
O5 Ti3 O15 C31 15.8(10) . . . . ?
O5 Ti3 O15 C51 20(3) . . . . ?
O5 Ti5 O17 C34 -105.4(11) . . . . ?
O6 Ti1 O2 Ti2 -11.0(3) 2_666 . . 2_666 ?
O6 Ti1 O2 Ti3 -176.6(3) 2_666 . . . ?
O6 Ti1 O13 C25 84.8(4) 2_666 . . . ?
O6 Ti4 O4 Ti3 -139.5(5) . . . . ?
O6 Ti4 O4 Ti5 4.62(10) . . . . ?
O6 Ti4 O16 C37 141.5(18) . . . . ?
O6 Ti4 O16 C37A -171.3(12) . . . . ?
O6 Ti5 O5 Ti2 54.7(3) . . . 2_666 ?
O6 Ti5 O5 Ti3 -47.3(2) . . . . ?
O6 Ti5 O17 C34 90.4(11) . . . . ?
O7 Ti2 O3 Ti1 -73.88(12) 2_666 . . 2_666 ?
O7 Ti2 O3 Ti4 86.5(3) 2_666 . . . ?
O7 Ti2 O14 C28 15.6(11) 2_666 . . . ?
O7 Ti2 O14 C49 7(2) 2_666 . . . ?
O7 C1 C2 C3 15.0(6) . . . . ?
O7 C1 C2 C8 -165.6(4) . . . . ?
O8 Ti3 O2 Ti1 86.2(4) . . . . ?
O8 Ti3 O2 Ti2 -79.48(10) . . . 2_666 ?
O8 Ti3 O4 Ti4 150.5(4) . . . . ?
O8 Ti3 O4 Ti5 6.4(4) . . . . ?
O8 Ti3 O15 C31 76.3(6) . . . . ?
O8 Ti3 O15 C51 80(2) . . . . ?
O8 C1 C2 C3 -164.9(4) . . . . ?
O8 C1 C2 C8 14.5(6) . . . . ?
O9 Ti1 O2 Ti2 75.08(11) 2_666 . . 2_666 ?
O9 Ti1 O2 Ti3 -90.5(4) 2_666 . . . ?
O9 Ti1 O13 C25 4.2(4) 2_666 . . . ?
O9 C17 C18 C19 176.4(4) . . . . ?
O9 C17 C18 C24 -2.3(6) . . . . ?
O10 Ti4 O4 Ti3 -105.4(7) . . . . ?
O10 Ti4 O4 Ti5 38.7(7) . . . . ?
O10 Ti4 O16 C37 53.3(18) . . . . ?
O10 Ti4 O16 C37A 100.5(12) . . . . ?
O10 C17 C18 C19 -4.0(6) . . . . ?
O10 C17 C18 C24 177.4(4) . . . . ?
O11 Ti3 O2 Ti1 156.6(4) . . . . ?
O11 Ti3 O2 Ti2 -9.1(4) . . . 2_666 ?
O11 Ti3 O4 Ti4 -138.9(5) . . . . ?
O11 Ti3 O4 Ti5 76.97(11) . . . . ?
O11 Ti3 O15 C31 -11.5(6) . . . . ?
O11 Ti3 O15 C51 -8(2) . . . . ?
O11 C9 C10 C11 -4.6(6) . . . . ?
O11 C9 C10 C16 177.1(4) . . . . ?
O12 Ti5 O5 Ti2 177.11(12) . . . 2_666 ?
O12 Ti5 O5 Ti3 75.12(12) . . . . ?
O12 Ti5 O17 C34 -16.4(11) . . . . ?
O12 C9 C10 C11 177.5(4) . . . . ?
O12 C9 C10 C16 -0.7(6) . . . . ?
O13 Ti1 O2 Ti2 160.12(11) . . . 2_666 ?
O13 Ti1 O2 Ti3 -5.5(5) . . . . ?
O14 Ti2 O3 Ti1 -161.48(11) . . . 2_666 ?
O14 Ti2 O3 Ti4 -1.1(4) . . . . ?
O15 Ti3 O2 Ti1 -6.1(5) . . . . ?
O15 Ti3 O2 Ti2 -171.73(11) . . . 2_666 ?
O15 Ti3 O4 Ti4 -51.1(5) . . . . ?
O15 Ti3 O4 Ti5 164.81(11) . . . . ?
O16 Ti4 O4 Ti3 117.2(5) . . . . ?
O16 Ti4 O4 Ti5 -98.72(13) . . . . ?
O17 Ti5 O5 Ti2 -94.68(14) . . . 2_666 ?
O17 Ti5 O5 Ti3 163.33(12) . . . . ?
O18 Ti4 O4 Ti3 29.0(5) . . . . ?
O18 Ti4 O4 Ti5 173.07(11) . . . . ?
O18 Ti4 O16 C37 -42.8(18) . . . . ?
O18 Ti4 O16 C37A 4.4(12) . . . . ?
C1 C2 C3 C4 178.6(4) . . . . ?
C1 C2 C8 C7 179.5(4) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C3 C2 C8 C7 -1.1(7) . . . . ?
C3 C4 C5 C6 -179.3(5) . . . . ?
C3 C4 C5 C7 0.7(8) . . . . ?
C4 C5 C7 C8 -2.6(8) . . . . ?
C5 C7 C8 C2 2.8(8) . . . . ?
C6 C5 C7 C8 177.4(5) . . . . ?
C8 C2 C3 C4 -0.7(7) . . . . ?
C9 C10 C11 C12 -179.2(5) . . . . ?
C9 C10 C16 C15 -179.3(5) . . . . ?
C10 C11 C12 C13 0.2(9) . . . . ?
C11 C10 C16 C15 2.4(8) . . . . ?
C11 C12 C13 C14 -177.6(6) . . . . ?
C11 C12 C13 C15 -1.1(9) . . . . ?
C12 C13 C15 C16 2.7(10) . . . . ?
C13 C15 C16 C10 -3.4(9) . . . . ?
C14 C13 C15 C16 179.2(6) . . . . ?
C16 C10 C11 C12 -0.8(8) . . . . ?
C17 C18 C19 C20 179.8(5) . . . . ?
C17 C18 C24 C23 179.8(4) . . . . ?
C18 C19 C20 C21 1.8(9) . . . . ?
C19 C18 C24 C23 1.1(7) . . . . ?
C19 C20 C21 C22 179.5(5) . . . . ?
C19 C20 C21 C23 -1.5(9) . . . . ?
C20 C21 C23 C24 1.1(8) . . . . ?
C21 C23 C24 C18 -0.9(7) . . . . ?
C22 C21 C23 C24 -179.9(5) . . . . ?
C24 C18 C19 C20 -1.5(7) . . . . ?
C41 N1 C40 O18 -1.3(7) . . . . ?
C42 N1 C40 O18 179.4(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.500 0.000 714 124 ' '
2 0.500 1.000 0.500 18 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8894(13)
2 0.1106(13)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti-MOB
_database_code_depnum_ccdc_archive 'CCDC 2215568'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H126 N2 O42 Ti10'
_chemical_formula_sum            'C84 H126 N2 O42 Ti10'
_chemical_formula_weight         2314.86
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0565(8)
_cell_length_b                   15.5845(7)
_cell_length_c                   16.1779(7)
_cell_angle_alpha                64.800(4)
_cell_angle_beta                 66.955(5)
_cell_angle_gamma                75.967(4)
_cell_volume                     3147.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11817
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0330
_cell_measurement_theta_min      3.2690
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38329
_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         26.372
_diffrn_reflns_theta_min         3.133
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Xcaibur,Eos,Gemini
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9056
_reflns_number_total             12836
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12836
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+2.0909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          ?
_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
 C38-C37 = C45-C43
 1.52 with sigma of 0.02
 C13-C12 = C50-C49 = C33-C31
 1.52 with sigma of 0.02
 C49-C32 = C83-C31
 1.52 with sigma of 0.02
 C47-C46 = C36-C34
 1.52 with sigma of 0.02
 C48-C46 = C35-C34
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C49 \\sim C32 \\sim C50 \\sim O17: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C38 \\sim C37 \\sim C39 \\sim O16: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C45 \\sim C43 \\sim C44 \\sim O16: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C48 \\sim C46 \\sim C47 \\sim O15: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C34 \\sim C36 \\sim C35: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C83 \\sim C31 \\sim C33 \\sim O17: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 O17, C49, C50, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O16, C37, C38, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O15, C46, C48, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O16, C43, C44, C45
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O17, C31, C33, C83
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O15, C34, C35, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C31)=Sof(H31)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C43)=Sof(H43)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C46)=Sof(H46)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(1)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C49)=Sof(H49)=FVAR(1)
6.a Riding coordinates:
 C49(H49)
6.b Ternary CH refined with riding coordinates:
 C25(H25), C28(H28), C31(H31), C34(H34), C37(H37), C43(H43), C46(H46)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16),
 C19(H19), C20(H20), C23(H23), C24(H24), C40(H40)
6.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), C47(H47A,
 H47B,H47C), C50(H50A,H50B,H50C), C83(H83A,H83B,H83C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.49854(3) 0.34164(3) 1.00684(3) 0.02757(11) Uani 1 1 d . . . . .
Ti2 Ti 0.64744(3) 0.48182(3) 1.03618(3) 0.02757(11) Uani 1 1 d . . . . .
Ti3 Ti 0.50391(3) 0.53255(3) 0.76731(3) 0.02858(12) Uani 1 1 d . . . . .
Ti4 Ti 0.64847(4) 0.67609(3) 0.79491(3) 0.03450(13) Uani 1 1 d . . . . .
Ti5 Ti 0.43458(4) 0.70437(3) 0.82354(3) 0.03353(13) Uani 1 1 d . . . . .
O1 O 0.58633(12) 0.38448(11) 1.03695(12) 0.0281(4) Uani 1 1 d . . . . .
O3 O 0.62195(12) 0.58371(11) 0.93124(11) 0.0280(4) Uani 1 1 d . . . . .
O2 O 0.48482(12) 0.44951(11) 0.89721(11) 0.0270(4) Uani 1 1 d . . . . .
O5 O 0.38082(13) 0.60569(11) 0.82671(12) 0.0303(4) Uani 1 1 d . . . . .
O6 O 0.53083(13) 0.74291(11) 0.84988(12) 0.0328(4) Uani 1 1 d . . . . .
O7 O 0.29586(13) 0.44379(13) 0.91534(13) 0.0373(4) Uani 1 1 d . . . . .
O8 O 0.40378(13) 0.46323(12) 0.76687(13) 0.0351(4) Uani 1 1 d . . . . .
O9 O 0.72114(15) 0.73676(14) 0.83956(14) 0.0458(5) Uani 1 1 d . . . . .
O10 O 0.60634(14) 0.73354(12) 0.98110(13) 0.0384(4) Uani 1 1 d . . . . .
O11 O 0.48966(15) 0.63934(12) 0.63865(12) 0.0390(5) Uani 1 1 d . . . . .
O12 O 0.46069(16) 0.76902(13) 0.67647(13) 0.0452(5) Uani 1 1 d . . . . .
O13 O 0.58271(14) 0.26360(12) 0.94929(13) 0.0402(5) Uani 1 1 d . . . . .
O14 O 0.76989(13) 0.44350(14) 0.98111(14) 0.0414(5) Uani 1 1 d . . . . .
O17 O 0.60567(14) 0.47647(13) 0.69845(13) 0.0399(4) Uani 1 1 d . U . . .
O16 O 0.33856(16) 0.79354(14) 0.84080(15) 0.0517(5) Uani 1 1 d . U . . .
O15 O 0.69509(17) 0.76056(15) 0.67535(14) 0.0529(5) Uani 1 1 d . U . . .
O18 O 0.76247(15) 0.57764(16) 0.75891(14) 0.0479(5) Uani 1 1 d . . . . .
O21 O 0.08992(19) 0.2527(2) 0.7724(2) 0.0790(8) Uani 1 1 d . . . . .
O20 O 0.4908(3) 0.94949(16) 0.23414(17) 0.0924(11) Uani 1 1 d . . . . .
O19 O 0.8995(3) 0.9735(2) 0.9636(3) 0.1073(11) Uani 1 1 d . . . . .
O4 O 0.56310(13) 0.62109(11) 0.77479(12) 0.0308(4) Uani 1 1 d . . . . .
N1 N 0.8327(2) 0.4317(2) 0.7616(2) 0.0592(7) Uani 1 1 d . . . . .
C1 C 0.3254(2) 0.43507(18) 0.83451(19) 0.0332(6) Uani 1 1 d . . . . .
C2 C 0.2638(2) 0.38765(19) 0.8165(2) 0.0365(6) Uani 1 1 d . . . . .
C3 C 0.1738(2) 0.3599(2) 0.8831(2) 0.0453(7) Uani 1 1 d . . . . .
H3 H 0.151126 0.371749 0.939941 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1178(2) 0.3156(2) 0.8667(3) 0.0537(8) Uani 1 1 d . . . . .
H4 H 0.057687 0.297567 0.912225 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1510(2) 0.2974(2) 0.7817(3) 0.0541(8) Uani 1 1 d . . . . .
C6 C 0.1220(4) 0.2298(4) 0.6885(4) 0.1037(17) Uani 1 1 d . . . . .
H6A H 0.132252 0.287251 0.631946 0.155 Uiso 1 1 calc R U . . .
H6B H 0.073881 0.197099 0.691276 0.155 Uiso 1 1 calc R U . . .
H6C H 0.181714 0.189523 0.685578 0.155 Uiso 1 1 calc R U . . .
C7 C 0.2406(3) 0.3236(3) 0.7154(3) 0.0617(9) Uani 1 1 d . . . . .
H7 H 0.263719 0.310668 0.659135 0.074 Uiso 1 1 calc R U . . .
C8 C 0.2961(2) 0.3692(2) 0.7324(2) 0.0508(8) Uani 1 1 d . . . . .
H8 H 0.356003 0.387720 0.686676 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6867(2) 0.75528(18) 0.9166(2) 0.0394(7) Uani 1 1 d . . . . .
C10 C 0.7465(2) 0.8102(2) 0.9287(2) 0.0466(7) Uani 1 1 d . . . . .
C11 C 0.8363(3) 0.8336(3) 0.8631(3) 0.0685(10) Uani 1 1 d . . . . .
H11 H 0.861649 0.812622 0.811790 0.082 Uiso 1 1 calc R U . . .
C12 C 0.8905(3) 0.8883(3) 0.8720(3) 0.0823(12) Uani 1 1 d D . . . .
H12 H 0.951438 0.904122 0.827175 0.099 Uiso 1 1 calc R U . . .
C13 C 0.8515(3) 0.9185(3) 0.9493(3) 0.0712(11) Uani 1 1 d D . . . .
C14 C 0.9697(4) 1.0283(4) 0.8857(5) 0.123(2) Uani 1 1 d . . . . .
H14A H 0.941920 1.071323 0.836842 0.185 Uiso 1 1 calc R U . . .
H14B H 1.021705 0.987629 0.859624 0.185 Uiso 1 1 calc R U . . .
H14C H 0.994311 1.064084 0.906681 0.185 Uiso 1 1 calc R U . . .
C15 C 0.7644(3) 0.8930(2) 1.0167(3) 0.0636(10) Uani 1 1 d . . . . .
H15 H 0.740777 0.911277 1.069768 0.076 Uiso 1 1 calc R U . . .
C16 C 0.7105(3) 0.8399(2) 1.0070(3) 0.0524(8) Uani 1 1 d . . . . .
H16 H 0.649998 0.823774 1.052717 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4781(2) 0.72861(19) 0.61720(19) 0.0396(6) Uani 1 1 d . . . . .
C18 C 0.4835(2) 0.79011(19) 0.5162(2) 0.0426(7) Uani 1 1 d . . . . .
C19 C 0.5071(3) 0.7491(2) 0.4476(2) 0.0532(9) Uani 1 1 d . . . . .
H19 H 0.520779 0.683503 0.465364 0.064 Uiso 1 1 calc R U . . .
C20 C 0.5102(3) 0.8045(2) 0.3549(2) 0.0637(10) Uani 1 1 d . . . . .
H20 H 0.527021 0.776357 0.309721 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4887(3) 0.9020(2) 0.3273(2) 0.0611(10) Uani 1 1 d . . . . .
C22 C 0.4629(5) 1.0492(3) 0.2029(3) 0.115(2) Uani 1 1 d . . . . .
H22A H 0.466531 1.073075 0.136404 0.172 Uiso 1 1 calc R U . . .
H22B H 0.505700 1.080954 0.209322 0.172 Uiso 1 1 calc R U . . .
H22C H 0.397661 1.060836 0.241900 0.172 Uiso 1 1 calc R U . . .
C23 C 0.4668(3) 0.9438(2) 0.3936(2) 0.0700(11) Uani 1 1 d . . . . .
H23 H 0.453469 1.009510 0.375469 0.084 Uiso 1 1 calc R U . . .
C24 C 0.4647(3) 0.8878(2) 0.4870(2) 0.0600(10) Uani 1 1 d . . . . .
H24 H 0.450211 0.916403 0.531397 0.072 Uiso 1 1 calc R U . . .
C25 C 0.5843(3) 0.1921(2) 0.9154(3) 0.0601(10) Uani 1 1 d . . . . .
H25 H 0.527368 0.157154 0.960146 0.072 Uiso 1 1 calc R U . . .
C26 C 0.6684(5) 0.1228(4) 0.9209(5) 0.134(2) Uani 1 1 d . . . . .
H26A H 0.725777 0.151983 0.872893 0.201 Uiso 1 1 calc R U . . .
H26B H 0.660800 0.069761 0.909533 0.201 Uiso 1 1 calc R U . . .
H26C H 0.674011 0.100876 0.983993 0.201 Uiso 1 1 calc R U . . .
C27 C 0.5708(4) 0.2367(3) 0.8197(3) 0.0826(14) Uani 1 1 d . . . . .
H27A H 0.508479 0.272520 0.825287 0.124 Uiso 1 1 calc R U . . .
H27B H 0.574433 0.188144 0.796532 0.124 Uiso 1 1 calc R U . . .
H27C H 0.620609 0.278564 0.774982 0.124 Uiso 1 1 calc R U . . .
C28 C 0.8708(2) 0.4345(3) 0.9621(3) 0.0592(9) Uani 1 1 d . . . . .
H28 H 0.900645 0.391612 0.926491 0.071 Uiso 1 1 calc R U . . .
C29 C 0.8923(3) 0.3890(4) 1.0556(3) 0.0849(13) Uani 1 1 d . . . . .
H29A H 0.865506 0.430469 1.091324 0.127 Uiso 1 1 calc R U . . .
H29B H 0.961223 0.378134 1.042274 0.127 Uiso 1 1 calc R U . . .
H29C H 0.864052 0.329444 1.093109 0.127 Uiso 1 1 calc R U . . .
C30 C 0.9110(3) 0.5289(3) 0.8986(3) 0.0851(13) Uani 1 1 d . . . . .
H30A H 0.896206 0.553305 0.839614 0.128 Uiso 1 1 calc R U . . .
H30B H 0.980036 0.521222 0.884034 0.128 Uiso 1 1 calc R U . . .
H30C H 0.882609 0.572731 0.931487 0.128 Uiso 1 1 calc R U . . .
C31 C 0.6780(8) 0.4584(8) 0.6193(6) 0.0466(19) Uani 0.451(9) 1 d D U P A 2
H31 H 0.727421 0.407458 0.638026 0.056 Uiso 0.451(9) 1 calc R U P A 2
C32 C 0.5945(10) 0.4479(12) 0.5665(12) 0.075(3) Uani 0.549(9) 1 d D U P A 1
H32A H 0.534533 0.487717 0.571114 0.113 Uiso 0.549(9) 1 calc R U P A 1
H32B H 0.581496 0.382783 0.605787 0.113 Uiso 0.549(9) 1 calc R U P A 1
H32C H 0.627987 0.453956 0.500442 0.113 Uiso 0.549(9) 1 calc R U P A 1
C33 C 0.7194(7) 0.5552(6) 0.5523(8) 0.061(2) Uani 0.451(9) 1 d D U P A 2
H33A H 0.765673 0.550331 0.493107 0.091 Uiso 0.451(9) 1 calc R U P A 2
H33B H 0.750552 0.572805 0.583658 0.091 Uiso 0.451(9) 1 calc R U P A 2
H33C H 0.667658 0.602702 0.538287 0.091 Uiso 0.451(9) 1 calc R U P A 2
C34 C 0.7577(7) 0.8271(7) 0.6011(6) 0.085(2) Uani 0.549(9) 1 d D U P A 1
H34 H 0.761382 0.880945 0.615459 0.102 Uiso 0.549(9) 1 calc R U P A 1
C35 C 0.8593(9) 0.7647(11) 0.5723(12) 0.145(6) Uani 0.549(9) 1 d D U P A 1
H35A H 0.853020 0.725513 0.542876 0.218 Uiso 0.549(9) 1 calc R U P A 1
H35B H 0.876122 0.725108 0.629492 0.218 Uiso 0.549(9) 1 calc R U P A 1
H35C H 0.909144 0.806530 0.527603 0.218 Uiso 0.549(9) 1 calc R U P A 1
C36 C 0.7191(13) 0.8539(12) 0.5153(9) 0.122(5) Uani 0.549(9) 1 d D U P A 1
H36A H 0.762603 0.893362 0.456572 0.183 Uiso 0.549(9) 1 calc R U P A 1
H36B H 0.655965 0.887798 0.528454 0.183 Uiso 0.549(9) 1 calc R U P A 1
H36C H 0.714990 0.796845 0.508485 0.183 Uiso 0.549(9) 1 calc R U P A 1
C37 C 0.2800(7) 0.8706(5) 0.8636(7) 0.085(2) Uani 0.549(9) 1 d D U P A 1
H37 H 0.311832 0.899722 0.886429 0.102 Uiso 0.549(9) 1 calc R U P A 1
C38 C 0.1891(13) 0.8233(10) 0.9447(13) 0.151(7) Uani 0.549(9) 1 d D U P A 1
H38A H 0.146583 0.868947 0.971043 0.226 Uiso 0.549(9) 1 calc R U P A 1
H38B H 0.208437 0.770411 0.994897 0.226 Uiso 0.549(9) 1 calc R U P A 1
H38C H 0.155946 0.801122 0.918529 0.226 Uiso 0.549(9) 1 calc R U P A 1
C39 C 0.2752(13) 0.9411(9) 0.7525(10) 0.146(6) Uani 0.549(9) 1 d . U P A 1
H39A H 0.252775 0.906916 0.728177 0.219 Uiso 0.549(9) 1 calc R U P A 1
H39B H 0.338689 0.959934 0.710083 0.219 Uiso 0.549(9) 1 calc R U P A 1
H39C H 0.231455 0.996632 0.755729 0.219 Uiso 0.549(9) 1 calc R U P A 1
C40 C 0.7601(2) 0.4898(2) 0.7896(2) 0.0466(7) Uani 1 1 d . . . . .
H40 H 0.702980 0.463988 0.835330 0.056 Uiso 1 1 calc R U . . .
C41 C 0.8250(4) 0.3296(3) 0.8023(4) 0.0900(14) Uani 1 1 d . . . . .
H41A H 0.873673 0.297234 0.832464 0.135 Uiso 1 1 calc R U . . .
H41B H 0.834292 0.308222 0.751643 0.135 Uiso 1 1 calc R U . . .
H41C H 0.761963 0.316061 0.849501 0.135 Uiso 1 1 calc R U . . .
C42 C 0.9243(3) 0.4672(3) 0.6895(3) 0.0905(14) Uani 1 1 d . . . . .
H42A H 0.919685 0.535127 0.669713 0.136 Uiso 1 1 calc R U . . .
H42B H 0.937937 0.451014 0.634483 0.136 Uiso 1 1 calc R U . . .
H42C H 0.975400 0.438764 0.717013 0.136 Uiso 1 1 calc R U . . .
C43 C 0.2541(8) 0.8477(8) 0.8298(8) 0.083(3) Uani 0.451(9) 1 d D U P A 2
H43 H 0.227320 0.834632 0.790449 0.100 Uiso 0.451(9) 1 calc R U P A 2
C44 C 0.2688(13) 0.9552(11) 0.7970(12) 0.114(5) Uani 0.451(9) 1 d . U P A 2
H44A H 0.248420 0.992466 0.741572 0.170 Uiso 0.451(9) 1 calc R U P A 2
H44B H 0.336096 0.961532 0.780572 0.170 Uiso 0.451(9) 1 calc R U P A 2
H44C H 0.230976 0.977204 0.848811 0.170 Uiso 0.451(9) 1 calc R U P A 2
C45 C 0.1802(15) 0.8544(14) 0.9248(12) 0.134(7) Uani 0.451(9) 1 d D U P A 2
H45A H 0.201147 0.895605 0.942580 0.201 Uiso 0.451(9) 1 calc R U P A 2
H45B H 0.175073 0.792121 0.974812 0.201 Uiso 0.451(9) 1 calc R U P A 2
H45C H 0.118167 0.879644 0.916380 0.201 Uiso 0.451(9) 1 calc R U P A 2
C46 C 0.7655(8) 0.7866(9) 0.5843(8) 0.086(3) Uani 0.451(9) 1 d D U P A 2
H46 H 0.783543 0.735890 0.558402 0.103 Uiso 0.451(9) 1 calc R U P A 2
C48 C 0.8511(11) 0.8071(15) 0.5988(13) 0.132(5) Uani 0.451(9) 1 d D U P A 2
H48A H 0.909282 0.802190 0.547039 0.198 Uiso 0.451(9) 1 calc R U P A 2
H48B H 0.857804 0.761847 0.659331 0.198 Uiso 0.451(9) 1 calc R U P A 2
H48C H 0.840249 0.870283 0.599132 0.198 Uiso 0.451(9) 1 calc R U P A 2
C47 C 0.7442(13) 0.8797(12) 0.5127(12) 0.111(5) Uani 0.451(9) 1 d D U P A 2
H47A H 0.738368 0.929251 0.535388 0.167 Uiso 0.451(9) 1 calc R U P A 2
H47B H 0.684525 0.879897 0.504172 0.167 Uiso 0.451(9) 1 calc R U P A 2
H47C H 0.795857 0.890536 0.452031 0.167 Uiso 0.451(9) 1 calc R U P A 2
C50 C 0.7494(8) 0.5083(13) 0.5590(9) 0.134(5) Uani 0.549(9) 1 d D U P A 1
H50A H 0.792854 0.458925 0.587406 0.200 Uiso 0.549(9) 1 calc R U P A 1
H50B H 0.747910 0.564424 0.570355 0.200 Uiso 0.549(9) 1 calc R U P A 1
H50C H 0.771361 0.522648 0.490663 0.200 Uiso 0.549(9) 1 calc R U P A 1
C49 C 0.6557(7) 0.4776(9) 0.6010(7) 0.068(2) Uani 0.549(9) 1 d D U P A 1
H49 H 0.629049 0.543696 0.575399 0.082 Uiso 0.549(9) 1 d R U P A 1
C83 C 0.6282(11) 0.4389(14) 0.5647(13) 0.067(3) Uani 0.451(9) 1 d D U P A 2
H83A H 0.585141 0.493358 0.543067 0.101 Uiso 0.451(9) 1 calc R U P A 2
H83B H 0.591991 0.384500 0.606524 0.101 Uiso 0.451(9) 1 calc R U P A 2
H83C H 0.676065 0.426512 0.509829 0.101 Uiso 0.451(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Ti2 3.0853(6) 2_667 ?
Ti1 Ti4 3.0406(7) 2_667 ?
Ti1 Ti5 3.0325(7) 2_667 ?
Ti1 O1 1.9077(17) . ?
Ti1 O3 2.0479(16) 2_667 ?
Ti1 O2 1.8958(16) . ?
Ti1 O6 2.0454(17) 2_667 ?
Ti1 O10 2.0895(19) 2_667 ?
Ti1 O13 1.8015(17) . ?
Ti2 Ti3 3.0527(6) 2_667 ?
Ti2 Ti5 3.0051(7) 2_667 ?
Ti2 O1 1.9493(17) . ?
Ti2 O3 1.8628(17) . ?
Ti2 O2 2.1308(16) 2_667 ?
Ti2 O5 1.9818(17) 2_667 ?
Ti2 O7 2.1135(18) 2_667 ?
Ti2 O14 1.7841(18) . ?
Ti3 O2 1.8881(16) . ?
Ti3 O5 2.0424(17) . ?
Ti3 O8 2.0603(18) . ?
Ti3 O11 2.0916(18) . ?
Ti3 O17 1.7877(18) . ?
Ti3 O4 1.8803(17) . ?
Ti4 O3 1.9955(17) . ?
Ti4 O6 1.9166(18) . ?
Ti4 O9 2.077(2) . ?
Ti4 O15 1.784(2) . ?
Ti4 O18 2.083(2) . ?
Ti4 O4 1.8955(18) . ?
Ti5 O1 2.0260(17) 2_667 ?
Ti5 O5 1.8780(18) . ?
Ti5 O6 1.9407(19) . ?
Ti5 O12 2.0612(19) . ?
Ti5 O16 1.7718(19) . ?
Ti5 O4 2.1237(17) . ?
O7 C1 1.262(3) . ?
O8 C1 1.270(3) . ?
O9 C9 1.278(3) . ?
O10 C9 1.256(3) . ?
O11 C17 1.267(3) . ?
O12 C17 1.274(3) . ?
O13 C25 1.428(3) . ?
O14 C28 1.410(3) . ?
O17 C31 1.404(10) . ?
O17 C49 1.451(9) . ?
O16 C37 1.401(7) . ?
O16 C43 1.375(9) . ?
O15 C34 1.391(8) . ?
O15 C46 1.392(11) . ?
O18 C40 1.247(4) . ?
O21 C5 1.364(4) . ?
O21 C6 1.422(5) . ?
O20 C21 1.358(4) . ?
O20 C22 1.424(4) . ?
O19 C13 1.381(4) . ?
O19 C14 1.384(6) . ?
N1 C40 1.304(4) . ?
N1 C41 1.454(5) . ?
N1 C42 1.458(5) . ?
C1 C2 1.490(4) . ?
C2 C3 1.388(4) . ?
C2 C8 1.385(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(4) . ?
C5 C7 1.378(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.383(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.495(4) . ?
C10 C11 1.369(5) . ?
C10 C16 1.397(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(5) . ?
C13 C15 1.353(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.482(4) . ?
C18 C19 1.396(4) . ?
C18 C24 1.380(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.364(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(4) . ?
C21 C23 1.379(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9800 . ?
C25 C26 1.456(6) . ?
C25 C27 1.479(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.503(5) . ?
C28 C30 1.498(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C33 1.540(12) . ?
C31 C83 1.514(11) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C49 1.484(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C35 1.614(14) . ?
C34 C36 1.568(13) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9800 . ?
C37 C38 1.549(14) . ?
C37 C39 1.680(18) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9800 . ?
C43 C44 1.57(2) . ?
C43 C45 1.534(15) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C48 1.524(15) . ?
C46 C47 1.478(14) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C49 1.408(12) . ?
C49 H49 0.9798 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?

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
Ti4 Ti1 Ti2 76.278(17) 2_667 2_667 ?
Ti5 Ti1 Ti2 117.022(18) 2_667 2_667 ?
Ti5 Ti1 Ti4 59.560(16) 2_667 2_667 ?
O1 Ti1 Ti2 102.64(5) . 2_667 ?
O1 Ti1 Ti4 89.05(5) . 2_667 ?
O1 Ti1 Ti5 41.01(5) . 2_667 ?
O1 Ti1 O3 95.23(7) . 2_667 ?
O1 Ti1 O6 80.09(7) . 2_667 ?
O1 Ti1 O10 162.12(8) . 2_667 ?
O3 Ti1 Ti2 35.85(5) 2_667 2_667 ?
O3 Ti1 Ti4 40.59(5) 2_667 2_667 ?
O3 Ti1 Ti5 88.28(5) 2_667 2_667 ?
O3 Ti1 O10 81.86(7) 2_667 2_667 ?
O2 Ti1 Ti2 42.88(5) . 2_667 ?
O2 Ti1 Ti4 119.09(5) . 2_667 ?
O2 Ti1 Ti5 137.67(5) . 2_667 ?
O2 Ti1 O1 99.90(7) . . ?
O2 Ti1 O3 78.51(7) . 2_667 ?
O2 Ti1 O6 157.24(7) . 2_667 ?
O2 Ti1 O10 96.80(7) . 2_667 ?
O6 Ti1 Ti2 114.61(5) 2_667 2_667 ?
O6 Ti1 Ti4 38.35(5) 2_667 2_667 ?
O6 Ti1 Ti5 39.20(5) 2_667 2_667 ?
O6 Ti1 O3 78.82(7) 2_667 2_667 ?
O6 Ti1 O10 82.04(7) 2_667 2_667 ?
O10 Ti1 Ti2 85.37(5) 2_667 2_667 ?
O10 Ti1 Ti4 77.23(5) 2_667 2_667 ?
O10 Ti1 Ti5 121.12(5) 2_667 2_667 ?
O13 Ti1 Ti2 140.11(6) . 2_667 ?
O13 Ti1 Ti4 137.53(6) . 2_667 ?
O13 Ti1 Ti5 101.26(6) . 2_667 ?
O13 Ti1 O1 98.91(8) . . ?
O13 Ti1 O3 165.76(8) . 2_667 ?
O13 Ti1 O2 100.63(8) . . ?
O13 Ti1 O6 101.86(8) . 2_667 ?
O13 Ti1 O10 84.15(8) . 2_667 ?
Ti3 Ti2 Ti1 74.893(16) 2_667 2_667 ?
Ti5 Ti2 Ti1 117.10(2) 2_667 2_667 ?
Ti5 Ti2 Ti3 59.590(15) 2_667 2_667 ?
O1 Ti2 Ti1 102.10(5) . 2_667 ?
O1 Ti2 Ti3 88.52(5) . 2_667 ?
O1 Ti2 Ti5 41.86(5) . 2_667 ?
O1 Ti2 O2 95.14(7) . 2_667 ?
O1 Ti2 O5 79.44(7) . 2_667 ?
O1 Ti2 O7 160.61(7) . 2_667 ?
O3 Ti2 Ti1 40.08(5) . 2_667 ?
O3 Ti2 Ti3 114.82(5) . 2_667 ?
O3 Ti2 Ti5 136.80(6) . 2_667 ?
O3 Ti2 O1 99.12(7) . . ?
O3 Ti2 O2 77.13(7) . 2_667 ?
O3 Ti2 O5 155.90(7) . 2_667 ?
O3 Ti2 O7 98.62(7) . 2_667 ?
O2 Ti2 Ti1 37.26(4) 2_667 2_667 ?
O2 Ti2 Ti3 37.69(4) 2_667 2_667 ?
O2 Ti2 Ti5 87.38(5) 2_667 2_667 ?
O5 Ti2 Ti1 116.29(5) 2_667 2_667 ?
O5 Ti2 Ti3 41.41(5) 2_667 2_667 ?
O5 Ti2 Ti5 37.64(5) 2_667 2_667 ?
O5 Ti2 O2 79.04(6) 2_667 2_667 ?
O5 Ti2 O7 81.16(7) 2_667 2_667 ?
O7 Ti2 Ti1 86.60(5) 2_667 2_667 ?
O7 Ti2 Ti3 76.93(5) 2_667 2_667 ?
O7 Ti2 Ti5 118.76(5) 2_667 2_667 ?
O7 Ti2 O2 81.24(7) 2_667 2_667 ?
O14 Ti2 Ti1 138.61(7) . 2_667 ?
O14 Ti2 Ti3 142.22(7) . 2_667 ?
O14 Ti2 Ti5 101.75(7) . 2_667 ?
O14 Ti2 O1 97.34(8) . . ?
O14 Ti2 O3 101.10(8) . . ?
O14 Ti2 O2 167.52(8) . 2_667 ?
O14 Ti2 O5 102.94(8) . 2_667 ?
O14 Ti2 O7 86.86(8) . 2_667 ?
O2 Ti3 Ti2 43.63(5) . 2_667 ?
O2 Ti3 O5 83.49(7) . . ?
O2 Ti3 O8 87.60(7) . . ?
O2 Ti3 O11 165.36(8) . . ?
O5 Ti3 Ti2 39.92(5) . 2_667 ?
O5 Ti3 O8 81.56(7) . . ?
O5 Ti3 O11 82.10(7) . . ?
O8 Ti3 Ti2 80.83(5) . 2_667 ?
O8 Ti3 O11 87.74(7) . . ?
O11 Ti3 Ti2 121.83(6) . 2_667 ?
O17 Ti3 Ti2 147.72(6) . 2_667 ?
O17 Ti3 O2 104.64(8) . . ?
O17 Ti3 O5 170.76(8) . . ?
O17 Ti3 O8 94.23(8) . . ?
O17 Ti3 O11 89.55(8) . . ?
O17 Ti3 O4 101.45(8) . . ?
O4 Ti3 Ti2 89.09(5) . 2_667 ?
O4 Ti3 O2 94.46(7) . . ?
O4 Ti3 O5 82.00(7) . . ?
O4 Ti3 O8 163.09(8) . . ?
O4 Ti3 O11 86.10(7) . . ?
O3 Ti4 Ti1 41.89(5) . 2_667 ?
O3 Ti4 O9 81.70(7) . . ?
O3 Ti4 O18 86.17(8) . . ?
O6 Ti4 Ti1 41.46(5) . 2_667 ?
O6 Ti4 O3 83.22(7) . . ?
O6 Ti4 O9 88.31(8) . . ?
O6 Ti4 O18 167.70(8) . . ?
O9 Ti4 Ti1 80.83(6) . 2_667 ?
O9 Ti4 O18 96.34(8) . . ?
O15 Ti4 Ti1 142.29(7) . 2_667 ?
O15 Ti4 O3 168.09(9) . . ?
O15 Ti4 O6 102.74(9) . . ?
O15 Ti4 O9 88.12(9) . . ?
O15 Ti4 O18 88.83(9) . . ?
O15 Ti4 O4 99.35(9) . . ?
O18 Ti4 Ti1 128.02(6) . 2_667 ?
O4 Ti4 Ti1 88.80(5) . 2_667 ?
O4 Ti4 O3 91.56(7) . . ?
O4 Ti4 O6 82.92(7) . . ?
O4 Ti4 O9 169.54(8) . . ?
O4 Ti4 O18 91.16(8) . . ?
Ti2 Ti5 Ti1 76.961(16) 2_667 2_667 ?
O1 Ti5 Ti1 38.16(5) 2_667 2_667 ?
O1 Ti5 Ti2 39.94(5) 2_667 2_667 ?
O1 Ti5 O12 168.10(7) 2_667 . ?
O1 Ti5 O4 91.57(7) 2_667 . ?
O5 Ti5 Ti1 115.68(5) . 2_667 ?
O5 Ti5 Ti2 40.13(5) . 2_667 ?
O5 Ti5 O1 80.01(7) . 2_667 ?
O5 Ti5 O6 148.43(7) . . ?
O5 Ti5 O12 89.89(8) . . ?
O5 Ti5 O4 79.90(7) . . ?
O6 Ti5 Ti1 41.77(5) . 2_667 ?
O6 Ti5 Ti2 116.80(5) . 2_667 ?
O6 Ti5 O1 79.81(7) . 2_667 ?
O6 Ti5 O12 106.52(8) . . ?
O6 Ti5 O4 76.64(7) . . ?
O12 Ti5 Ti1 147.81(7) . 2_667 ?
O12 Ti5 Ti2 129.91(6) . 2_667 ?
O12 Ti5 O4 80.38(7) . . ?
O16 Ti5 Ti1 100.72(7) . 2_667 ?
O16 Ti5 Ti2 105.62(8) . 2_667 ?
O16 Ti5 O1 99.63(8) . 2_667 ?
O16 Ti5 O5 106.70(9) . . ?
O16 Ti5 O6 100.43(9) . . ?
O16 Ti5 O12 89.25(9) . . ?
O16 Ti5 O4 167.79(9) . . ?
O4 Ti5 Ti1 85.06(5) . 2_667 ?
O4 Ti5 Ti2 86.10(5) . 2_667 ?
Ti1 O1 Ti2 153.86(9) . . ?
Ti1 O1 Ti5 100.83(8) . 2_667 ?
Ti2 O1 Ti5 98.20(7) . 2_667 ?
Ti2 O3 Ti1 104.08(8) . 2_667 ?
Ti2 O3 Ti4 157.38(10) . . ?
Ti4 O3 Ti1 97.52(7) . 2_667 ?
Ti1 O2 Ti2 99.87(7) . 2_667 ?
Ti3 O2 Ti1 161.01(9) . . ?
Ti3 O2 Ti2 98.67(7) . 2_667 ?
Ti2 O5 Ti3 98.67(7) 2_667 . ?
Ti5 O5 Ti2 102.23(8) . 2_667 ?
Ti5 O5 Ti3 100.24(8) . . ?
Ti4 O6 Ti1 100.20(8) . 2_667 ?
Ti4 O6 Ti5 102.88(8) . . ?
Ti5 O6 Ti1 99.03(8) . 2_667 ?
C1 O7 Ti2 129.52(18) . 2_667 ?
C1 O8 Ti3 126.87(16) . . ?
C9 O9 Ti4 125.51(19) . . ?
C9 O10 Ti1 130.35(17) . 2_667 ?
C17 O11 Ti3 127.80(17) . . ?
C17 O12 Ti5 127.25(17) . . ?
C25 O13 Ti1 140.7(2) . . ?
C28 O14 Ti2 153.67(19) . . ?
C31 O17 Ti3 161.0(4) . . ?
C49 O17 Ti3 142.1(5) . . ?
C37 O16 Ti5 163.8(5) . . ?
C43 O16 Ti5 154.2(7) . . ?
C34 O15 Ti4 155.4(4) . . ?
C46 O15 Ti4 150.8(5) . . ?
C40 O18 Ti4 126.7(2) . . ?
C5 O21 C6 117.4(3) . . ?
C21 O20 C22 118.4(3) . . ?
C13 O19 C14 119.4(4) . . ?
Ti3 O4 Ti4 162.17(10) . . ?
Ti3 O4 Ti5 97.31(8) . . ?
Ti4 O4 Ti5 97.10(7) . . ?
C40 N1 C41 120.9(3) . . ?
C40 N1 C42 120.9(3) . . ?
C41 N1 C42 118.2(3) . . ?
O7 C1 O8 125.4(2) . . ?
O7 C1 C2 117.6(2) . . ?
O8 C1 C2 116.9(2) . . ?
C3 C2 C1 121.5(2) . . ?
C8 C2 C1 120.2(3) . . ?
C8 C2 C3 118.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
O21 C5 C4 115.4(3) . . ?
O21 C5 C7 125.2(3) . . ?
C7 C5 C4 119.4(3) . . ?
O21 C6 H6A 109.5 . . ?
O21 C6 H6B 109.5 . . ?
O21 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 119.9 . . ?
C5 C7 C8 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C2 C8 H8 119.6 . . ?
C7 C8 C2 120.9(3) . . ?
C7 C8 H8 119.6 . . ?
O9 C9 C10 116.7(3) . . ?
O10 C9 O9 125.6(3) . . ?
O10 C9 C10 117.7(2) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 C16 118.8(3) . . ?
C16 C10 C9 120.2(3) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.5(4) . . ?
C13 C12 H12 120.8 . . ?
O19 C13 C12 122.5(4) . . ?
C15 C13 O19 116.4(4) . . ?
C15 C13 C12 121.1(3) . . ?
O19 C14 H14A 109.5 . . ?
O19 C14 H14B 109.5 . . ?
O19 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15 119.9 . . ?
C13 C15 C16 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C10 C16 H16 119.9 . . ?
C15 C16 C10 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
O11 C17 O12 124.7(2) . . ?
O11 C17 C18 117.4(2) . . ?
O12 C17 C18 117.9(2) . . ?
C19 C18 C17 119.8(2) . . ?
C24 C18 C17 122.1(3) . . ?
C24 C18 C19 118.1(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
O20 C21 C20 115.6(3) . . ?
O20 C21 C23 124.9(3) . . ?
C23 C21 C20 119.5(3) . . ?
O20 C22 H22A 109.5 . . ?
O20 C22 H22B 109.5 . . ?
O20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23 120.2 . . ?
C24 C23 C21 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C18 C24 H24 119.3 . . ?
C23 C24 C18 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
O13 C25 H25 106.3 . . ?
O13 C25 C26 111.9(3) . . ?
O13 C25 C27 110.2(3) . . ?
C26 C25 H25 106.3 . . ?
C26 C25 C27 115.2(4) . . ?
C27 C25 H25 106.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O14 C28 H28 107.6 . . ?
O14 C28 C29 109.8(3) . . ?
O14 C28 C30 110.4(3) . . ?
C29 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C30 C28 C29 113.6(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O17 C31 H31 113.1 . . ?
O17 C31 C33 104.2(8) . . ?
O17 C31 C83 107.6(9) . . ?
C33 C31 H31 113.1 . . ?
C83 C31 H31 113.1 . . ?
C83 C31 C33 105.2(10) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C49 C32 H32A 109.5 . . ?
C49 C32 H32B 109.5 . . ?
C49 C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O15 C34 H34 115.2 . . ?
O15 C34 C35 104.3(9) . . ?
O15 C34 C36 101.5(8) . . ?
C35 C34 H34 115.2 . . ?
C36 C34 H34 115.2 . . ?
C36 C34 C35 103.5(13) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O16 C37 H37 111.5 . . ?
O16 C37 C38 102.5(8) . . ?
O16 C37 C39 98.0(8) . . ?
C38 C37 H37 111.5 . . ?
C38 C37 C39 120.5(13) . . ?
C39 C37 H37 111.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O18 C40 N1 124.1(3) . . ?
O18 C40 H40 117.9 . . ?
N1 C40 H40 117.9 . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O16 C43 H43 114.9 . . ?
O16 C43 C44 108.5(12) . . ?
O16 C43 C45 113.1(11) . . ?
C44 C43 H43 114.9 . . ?
C45 C43 H43 114.9 . . ?
C45 C43 C44 87.5(14) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O15 C46 H46 111.6 . . ?
O15 C46 C48 105.1(11) . . ?
O15 C46 C47 115.6(12) . . ?
C48 C46 H46 111.6 . . ?
C47 C46 H46 111.6 . . ?
C47 C46 C48 100.7(15) . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
O17 C49 C32 111.8(8) . . ?
O17 C49 H49 89.5 . . ?
C32 C49 H49 89.5 . . ?
C50 C49 O17 114.2(9) . . ?
C50 C49 C32 134.0(10) . . ?
C50 C49 H49 89.6 . . ?
C31 C83 H83A 109.5 . . ?
C31 C83 H83B 109.5 . . ?
C31 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

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 Ti2 O3 Ti4 162.3(3) 2_667 . . . ?
Ti1 Ti2 O14 C28 88.4(5) 2_667 . . . ?
Ti1 Ti4 O15 C34 91.2(12) 2_667 . . . ?
Ti1 Ti4 O15 C46 164.6(12) 2_667 . . . ?
Ti1 Ti4 O4 Ti3 -97.6(3) 2_667 . . . ?
Ti1 Ti4 O4 Ti5 46.16(5) 2_667 . . . ?
Ti1 Ti5 O5 Ti2 16.49(9) 2_667 . . 2_667 ?
Ti1 Ti5 O5 Ti3 -84.81(7) 2_667 . . . ?
Ti1 Ti5 O16 C37 35.0(14) 2_667 . . . ?
Ti1 Ti5 O16 C43 -157.6(11) 2_667 . . . ?
Ti1 O10 C9 O9 2.1(4) 2_667 . . . ?
Ti1 O10 C9 C10 -179.94(17) 2_667 . . . ?
Ti1 O13 C25 C26 -150.2(4) . . . . ?
Ti1 O13 C25 C27 80.2(4) . . . . ?
Ti2 Ti1 O2 Ti3 -167.4(4) 2_667 . . . ?
Ti2 Ti1 O13 C25 -69.0(3) 2_667 . . . ?
Ti2 Ti3 O2 Ti1 167.4(3) 2_667 . . . ?
Ti2 Ti3 O17 C31 167.5(14) 2_667 . . . ?
Ti2 Ti3 O17 C49 154.3(7) 2_667 . . . ?
Ti2 Ti3 O4 Ti4 99.0(3) 2_667 . . . ?
Ti2 Ti3 O4 Ti5 -44.69(5) 2_667 . . . ?
Ti2 Ti5 O5 Ti3 -101.30(9) 2_667 . . . ?
Ti2 Ti5 O16 C37 114.3(14) 2_667 . . . ?
Ti2 Ti5 O16 C43 -78.3(11) 2_667 . . . ?
Ti2 O7 C1 O8 7.4(4) 2_667 . . . ?
Ti2 O7 C1 C2 -172.82(16) 2_667 . . . ?
Ti2 O14 C28 C29 55.0(6) . . . . ?
Ti2 O14 C28 C30 -71.0(6) . . . . ?
Ti3 Ti2 O3 Ti1 5.39(9) 2_667 . . 2_667 ?
Ti3 Ti2 O3 Ti4 167.7(2) 2_667 . . . ?
Ti3 Ti2 O14 C28 -56.8(5) 2_667 . . . ?
Ti3 O8 C1 O7 -1.1(4) . . . . ?
Ti3 O8 C1 C2 179.09(16) . . . . ?
Ti3 O11 C17 O12 -9.5(4) . . . . ?
Ti3 O11 C17 C18 171.69(19) . . . . ?
Ti3 O17 C31 C33 46.3(19) . . . . ?
Ti3 O17 C31 C83 -65.0(18) . . . . ?
Ti3 O17 C49 C32 -64.8(12) . . . . ?
Ti3 O17 C49 C50 113.7(13) . . . . ?
Ti4 Ti1 O2 Ti2 -3.50(8) 2_667 . . 2_667 ?
Ti4 Ti1 O2 Ti3 -170.9(3) 2_667 . . . ?
Ti4 Ti1 O13 C25 70.4(3) 2_667 . . . ?
Ti4 O9 C9 O10 5.5(4) . . . . ?
Ti4 O9 C9 C10 -172.43(18) . . . . ?
Ti4 O15 C34 C35 70.9(17) . . . . ?
Ti4 O15 C34 C36 178.3(10) . . . . ?
Ti4 O15 C46 C48 -75(2) . . . . ?
Ti4 O15 C46 C47 174.6(10) . . . . ?
Ti4 O18 C40 N1 177.1(2) . . . . ?
Ti5 Ti1 O2 Ti2 -79.01(9) 2_667 . . 2_667 ?
Ti5 Ti1 O2 Ti3 113.6(3) 2_667 . . . ?
Ti5 Ti1 O13 C25 127.2(3) 2_667 . . . ?
Ti5 Ti2 O3 Ti1 76.59(9) 2_667 . . 2_667 ?
Ti5 Ti2 O3 Ti4 -121.1(2) 2_667 . . . ?
Ti5 Ti2 O14 C28 -111.6(5) 2_667 . . . ?
Ti5 O12 C17 O11 -5.7(5) . . . . ?
Ti5 O12 C17 C18 173.1(2) . . . . ?
Ti5 O16 C37 C38 -117.4(16) . . . . ?
Ti5 O16 C37 C39 118.8(15) . . . . ?
Ti5 O16 C43 C44 -131.5(13) . . . . ?
Ti5 O16 C43 C45 133.2(14) . . . . ?
O1 Ti1 O2 Ti2 -97.96(7) . . . 2_667 ?
O1 Ti1 O2 Ti3 94.7(3) . . . . ?
O1 Ti1 O13 C25 168.8(3) . . . . ?
O1 Ti2 O3 Ti1 97.99(8) . . . 2_667 ?
O1 Ti2 O3 Ti4 -99.7(2) . . . . ?
O1 Ti2 O14 C28 -153.9(5) . . . . ?
O1 Ti5 O5 Ti2 2.55(7) 2_667 . . 2_667 ?
O1 Ti5 O5 Ti3 -98.75(7) 2_667 . . . ?
O1 Ti5 O16 C37 73.8(14) 2_667 . . . ?
O1 Ti5 O16 C43 -118.8(11) 2_667 . . . ?
O3 Ti1 O2 Ti2 -4.58(6) 2_667 . . 2_667 ?
O3 Ti1 O2 Ti3 -172.0(3) 2_667 . . . ?
O3 Ti1 O13 C25 -4.1(5) 2_667 . . . ?
O3 Ti2 O14 C28 105.3(5) . . . . ?
O3 Ti4 O15 C34 -12.4(13) . . . . ?
O3 Ti4 O15 C46 61.0(13) . . . . ?
O3 Ti4 O4 Ti3 -55.8(3) . . . . ?
O3 Ti4 O4 Ti5 87.97(7) . . . . ?
O2 Ti1 O13 C25 -89.2(3) . . . . ?
O2 Ti2 O3 Ti1 4.76(7) 2_667 . . 2_667 ?
O2 Ti2 O3 Ti4 167.0(3) 2_667 . . . ?
O2 Ti2 O14 C28 24.7(7) 2_667 . . . ?
O2 Ti3 O17 C31 176.6(14) . . . . ?
O2 Ti3 O17 C49 163.5(7) . . . . ?
O2 Ti3 O4 Ti4 55.7(3) . . . . ?
O2 Ti3 O4 Ti5 -88.03(7) . . . . ?
O5 Ti2 O3 Ti1 13.5(2) 2_667 . . 2_667 ?
O5 Ti2 O3 Ti4 175.76(18) 2_667 . . . ?
O5 Ti2 O14 C28 -73.1(5) 2_667 . . . ?
O5 Ti3 O2 Ti1 170.0(3) . . . . ?
O5 Ti3 O2 Ti2 2.57(7) . . . 2_667 ?
O5 Ti3 O4 Ti4 138.5(3) . . . . ?
O5 Ti3 O4 Ti5 -5.25(6) . . . . ?
O5 Ti5 O16 C37 156.1(14) . . . . ?
O5 Ti5 O16 C43 -36.4(11) . . . . ?
O6 Ti1 O2 Ti2 -10.0(2) 2_667 . . 2_667 ?
O6 Ti1 O2 Ti3 -177.4(2) 2_667 . . . ?
O6 Ti1 O13 C25 87.2(3) 2_667 . . . ?
O6 Ti4 O15 C34 106.7(11) . . . . ?
O6 Ti4 O15 C46 -180.0(12) . . . . ?
O6 Ti4 O4 Ti3 -138.8(3) . . . . ?
O6 Ti4 O4 Ti5 4.99(7) . . . . ?
O6 Ti5 O5 Ti2 53.54(17) . . . 2_667 ?
O6 Ti5 O5 Ti3 -47.76(17) . . . . ?
O6 Ti5 O16 C37 -7.5(14) . . . . ?
O6 Ti5 O16 C43 159.9(11) . . . . ?
O7 Ti2 O3 Ti1 -74.13(8) 2_667 . . 2_667 ?
O7 Ti2 O3 Ti4 88.1(2) 2_667 . . . ?
O7 Ti2 O14 C28 7.1(5) 2_667 . . . ?
O7 C1 C2 C3 4.5(4) . . . . ?
O7 C1 C2 C8 -174.8(3) . . . . ?
O8 Ti3 O2 Ti1 88.2(3) . . . . ?
O8 Ti3 O2 Ti2 -79.21(7) . . . 2_667 ?
O8 Ti3 O17 C31 88.0(14) . . . . ?
O8 Ti3 O17 C49 74.9(7) . . . . ?
O8 Ti3 O4 Ti4 152.1(3) . . . . ?
O8 Ti3 O4 Ti5 8.4(3) . . . . ?
O8 C1 C2 C3 -175.7(2) . . . . ?
O8 C1 C2 C8 5.1(4) . . . . ?
O9 Ti4 O15 C34 18.9(11) . . . . ?
O9 Ti4 O15 C46 92.2(12) . . . . ?
O9 Ti4 O4 Ti3 -105.5(5) . . . . ?
O9 Ti4 O4 Ti5 38.3(5) . . . . ?
O9 C9 C10 C11 -4.2(4) . . . . ?
O9 C9 C10 C16 174.9(3) . . . . ?
O10 Ti1 O2 Ti2 75.64(8) 2_667 . . 2_667 ?
O10 Ti1 O2 Ti3 -91.7(3) 2_667 . . . ?
O10 Ti1 O13 C25 6.6(3) 2_667 . . . ?
O10 C9 C10 C11 177.7(3) . . . . ?
O10 C9 C10 C16 -3.2(4) . . . . ?
O11 Ti3 O2 Ti1 159.8(3) . . . . ?
O11 Ti3 O2 Ti2 -7.7(3) . . . 2_667 ?
O11 Ti3 O17 C31 0.3(14) . . . . ?
O11 Ti3 O17 C49 -12.9(7) . . . . ?
O11 Ti3 O4 Ti4 -139.0(3) . . . . ?
O11 Ti3 O4 Ti5 77.30(7) . . . . ?
O11 C17 C18 C19 -4.2(5) . . . . ?
O11 C17 C18 C24 174.9(3) . . . . ?
O12 Ti5 O5 Ti2 176.22(8) . . . 2_667 ?
O12 Ti5 O5 Ti3 74.92(8) . . . . ?
O12 Ti5 O16 C37 -114.2(14) . . . . ?
O12 Ti5 O16 C43 53.2(11) . . . . ?
O12 C17 C18 C19 176.9(3) . . . . ?
O12 C17 C18 C24 -4.0(5) . . . . ?
O13 Ti1 O2 Ti2 160.93(8) . . . 2_667 ?
O13 Ti1 O2 Ti3 -6.4(3) . . . . ?
O14 Ti2 O3 Ti1 -162.61(8) . . . 2_667 ?
O14 Ti2 O3 Ti4 -0.3(3) . . . . ?
O17 Ti3 O2 Ti1 -5.5(3) . . . . ?
O17 Ti3 O2 Ti2 -172.95(8) . . . 2_667 ?
O17 Ti3 O4 Ti4 -50.2(3) . . . . ?
O17 Ti3 O4 Ti5 166.05(8) . . . . ?
O16 Ti5 O5 Ti2 -94.60(9) . . . 2_667 ?
O16 Ti5 O5 Ti3 164.10(8) . . . . ?
O15 Ti4 O4 Ti3 119.4(3) . . . . ?
O15 Ti4 O4 Ti5 -96.82(9) . . . . ?
O18 Ti4 O15 C34 -77.5(11) . . . . ?
O18 Ti4 O15 C46 -4.2(12) . . . . ?
O18 Ti4 O4 Ti3 30.4(3) . . . . ?
O18 Ti4 O4 Ti5 174.17(8) . . . . ?
O21 C5 C7 C8 179.6(3) . . . . ?
O20 C21 C23 C24 178.4(4) . . . . ?
O19 C13 C15 C16 178.5(3) . . . . ?
O4 Ti3 O2 Ti1 -108.6(3) . . . . ?
O4 Ti3 O2 Ti2 83.98(8) . . . 2_667 ?
O4 Ti3 O17 C31 -85.6(14) . . . . ?
O4 Ti3 O17 C49 -98.8(7) . . . . ?
O4 Ti4 O15 C34 -168.5(11) . . . . ?
O4 Ti4 O15 C46 -95.2(12) . . . . ?
O4 Ti5 O5 Ti2 95.97(8) . . . 2_667 ?
O4 Ti5 O5 Ti3 -5.33(7) . . . . ?
O4 Ti5 O16 C37 -82.5(15) . . . . ?
O4 Ti5 O16 C43 85.0(12) . . . . ?
C1 C2 C3 C4 -179.4(3) . . . . ?
C1 C2 C8 C7 178.8(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C2 C8 C7 -0.5(5) . . . . ?
C3 C4 C5 O21 179.8(3) . . . . ?
C3 C4 C5 C7 0.6(5) . . . . ?
C4 C5 C7 C8 -1.2(6) . . . . ?
C5 C7 C8 C2 1.2(5) . . . . ?
C6 O21 C5 C4 -177.9(4) . . . . ?
C6 O21 C5 C7 1.3(6) . . . . ?
C8 C2 C3 C4 -0.1(5) . . . . ?
C9 C10 C11 C12 177.3(3) . . . . ?
C9 C10 C16 C15 -178.1(3) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C11 C10 C16 C15 1.0(5) . . . . ?
C11 C12 C13 O19 -179.5(4) . . . . ?
C11 C12 C13 C15 2.3(7) . . . . ?
C12 C13 C15 C16 -3.2(6) . . . . ?
C13 C15 C16 C10 1.5(5) . . . . ?
C14 O19 C13 C12 23.4(7) . . . . ?
C14 O19 C13 C15 -158.3(4) . . . . ?
C16 C10 C11 C12 -1.8(6) . . . . ?
C17 C18 C19 C20 178.5(3) . . . . ?
C17 C18 C24 C23 -177.8(4) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C19 C18 C24 C23 1.4(6) . . . . ?
C19 C20 C21 O20 -177.7(4) . . . . ?
C19 C20 C21 C23 2.0(7) . . . . ?
C20 C21 C23 C24 -1.3(7) . . . . ?
C21 C23 C24 C18 -0.4(6) . . . . ?
C22 O20 C21 C20 175.8(4) . . . . ?
C22 O20 C21 C23 -3.9(7) . . . . ?
C24 C18 C19 C20 -0.7(6) . . . . ?
C41 N1 C40 O18 178.7(3) . . . . ?
C42 N1 C40 O18 -0.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti-MDNB
_database_code_depnum_ccdc_archive 'CCDC 2215573'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H112 N14 O60 Ti10'
_chemical_formula_sum            'C84 H112 N14 O60 Ti10'
_chemical_formula_weight         2756.87
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1367(10)
_cell_length_b                   16.9074(11)
_cell_length_c                   17.9372(12)
_cell_angle_alpha                107.392(6)
_cell_angle_beta                 107.891(6)
_cell_angle_gamma                95.423(6)
_cell_volume                     3541.0(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7556
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7150
_cell_measurement_theta_min      3.3020
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_av_unetI/netI     0.1710
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35948
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.117
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  43.00   1.00   63.26    --   16.17 -77.00 150.00   94
  2  ω    -11.00  84.00   1.00   63.26    --   16.17  77.00 -90.00   95
  3  ω    -51.00  33.00   1.00   63.26    --   16.17 -57.00  30.00   84
  4  ω    -25.00  22.00   1.00   63.26    --  -16.64 -99.00  30.00   47
  5  ω    -25.00  22.00   1.00   63.26    --  -16.64 -99.00 -60.00   47
  6  ω     -3.00  85.00   1.00   63.26    --   16.17  37.00-180.00   88
  7  ω     -3.00  85.00   1.00   63.26    --   16.17  37.00  90.00   88
  8  ω     35.00  88.00   1.00   63.26    --   16.17 178.00   0.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5294
_reflns_number_total             12493
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         12493
_refine_ls_number_restraints     1490
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.0881
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1167P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2680
_refine_special_details          ?
_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
 C61-C28 = C45-C29 = C32-C29 = C30-C28
 1.52 with sigma of 0.02
 C43-C31A = C44-C31 = C44-C33A = C43-C33
 1.52 with sigma of 0.02
 C36-C35 = C35-C34
 1.52 with sigma of 0.02
 C45-C29 = C29-C32
 1.52 with sigma of 0.02
 O14-C28 = O14-C29
 1.45 with sigma of 0.02
 C47-C46 = C46-C48
 1.52 with sigma of 0.02
 O16-C35 = O16-C46
 1.45 with sigma of 0.02
 O32-N8 = N8-O2
 1.25 with sigma of 0.02
 O20-N8 = N8-O19
 1.25 with sigma of 0.02
 O35-N6 = N6-O36
 1.25 with sigma of 0.02
 O27-N6 = N6-O28
 1.25 with sigma of 0.02
 O37-N7 = N7-O38
 1.25 with sigma of 0.02
 O29-N7 = N7-O30
 1.25 with sigma of 0.02
 O33-N3 = N3-O34
 1.25 with sigma of 0.02
 O21-N3 = N3-O22
 1.25 with sigma of 0.02
 C26-C25 = C25-C27A
 1.52 with sigma of 0.02
 C49-C26A = C26A-C27
 1.52 with sigma of 0.02
 C36-C34
 2.475 with sigma of 0.04
 C45-C32
 2.475 with sigma of 0.04
 C47-C48
 2.475 with sigma of 0.04
 O20-O19
 2.165 with sigma of 0.04
 O32-O2
 2.165 with sigma of 0.04
 O27-O28
 2.165 with sigma of 0.04
 O35-O36
 2.165 with sigma of 0.04
 O37-O38
 2.165 with sigma of 0.04
 O29-O30
 2.165 with sigma of 0.04
 O33-O34
 2.165 with sigma of 0.04
 O21-O22
 2.165 with sigma of 0.04
 C26-C27A
 2.475 with sigma of 0.04
 C49-C27
 2.475 with sigma of 0.04
 O13-C26A \\sim O13-C25
 with sigma of 0.02
 O15-C43 \\sim O15-C44
 with sigma of 0.02
 O14-C28 \\sim O14-C29
 with sigma of 0.02
 N3-C6 \\sim N3-O33 \\sim N3-O34 \\sim N3-O21 \\sim N3-O22
 with sigma of 0.02
 O33-O34 \\sim O21-O22
 with sigma of 0.04
3. Restrained planarity
 O32, N8, C4, O2
 with sigma of 0.1
 O20, N8, O19, C4
 with sigma of 0.1
 O33, N3, O34, C6
 with sigma of 0.1
 O21, N3, C6, O22
 with sigma of 0.1
 O35, N6, O36, C23
 with sigma of 0.1
 O27, N6, O28, C23
 with sigma of 0.1
 O30, N7, O29, C20
 with sigma of 0.1
 O37, N7, O38, C20
 with sigma of 0.1
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C49, C25, C27A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C38, C37, C39, O17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C25, C26, C27A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C45 \\sim C28 \\sim C61 \\sim O14: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C36 \\sim C35 \\sim C34 \\sim O16: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C26A \\sim C49 \\sim C27 \\sim O13: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C30 \\sim C29 \\sim C32 \\sim O14: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C33 \\sim C43 \\sim C31A \\sim O15: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C33A \\sim C44 \\sim C31 \\sim O15: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C48 \\sim C46 \\sim C47 \\sim O16: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C12 \\sim N4 \\sim O23 \\sim O24: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O25 \\sim O26 \\sim N5 \\sim C14: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N4 \\sim O23 \\sim O24 \\sim C12: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C26 \\sim C25 \\sim C27A \\sim O13: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C42 \\sim C41 \\sim N1 \\sim C40 \\sim O18: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C33) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O37) \\sim Ueq, Uanis(O38) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O33) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(O34) \\sim Ueq, Uanis(C6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O21) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(C6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(O13)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C31A, C43, O15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33A, C44, C31, O15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N8, O19, O20, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O32, N8, O2, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O33, N3, O34, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O22, O21, N3, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O37, O38, N7, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O30, N7, O29, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O36, N6, O35, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(O19)=Sof(O20)=Sof(O21)=Sof(O22)=Sof(O27)=Sof(O28)=Sof(C25)=Sof(H25)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C44)=Sof(H44)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C28)=Sof(H28)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C46)=Sof(H46)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=Sof(O37)=Sof(O38)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=
 1-FVAR(1)
 Sof(O29)=Sof(O30)=Sof(O2)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C43)=Sof(H43)=Sof(C31A)=
 Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C29)=
 Sof(H29)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(O32)=Sof(O33)=Sof(O34)=
 Sof(O36)=Sof(O35)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C26A)=Sof(H26D)=
 FVAR(1)
8.a Riding coordinates:
 C34(H34A,H34B,H34C), C45(H45A,H45B,H45C), C61(H61A,H61B,H61C)
8.b Ternary CH refined with riding coordinates:
 C25(H25), C35(H35), C43(H43), C44(H44), C28(H28), C29(H29), C46(H46),
 C26A(H26D)
8.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C11(H11), C15(H15), C19(H19), C24(H24), C40(H40)
8.d Fitted hexagon refined as free rotating group:
 C21(C20,C19,C18,C24,C23)
8.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C33A(H33D,H33E,H33F), C31A(H31D,H31E,H31F), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C49(H49A,
 H49B,H49C), C27A(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.65194(9) 0.70916(7) 0.59986(7) 0.0412(3) Uani 1 1 d . U . . .
Ti2 Ti 0.66317(10) 0.55647(8) 0.71201(7) 0.0461(4) Uani 1 1 d . U . . .
Ti3 Ti 0.57262(9) 0.53134(7) 0.39895(7) 0.0400(3) Uani 1 1 d . U . . .
Ti4 Ti 0.58161(9) 0.37742(7) 0.51422(7) 0.0396(3) Uani 1 1 d . U . . .
Ti5 Ti 0.51550(10) 0.34257(7) 0.33103(7) 0.0457(4) Uani 1 1 d . U . . .
O1 O 0.6451(3) 0.6466(2) 0.6705(2) 0.0394(10) Uani 1 1 d . U . . .
O31 O 0.5848(3) 0.6196(2) 0.4993(2) 0.0372(10) Uani 1 1 d . U . . .
O3 O 0.5909(3) 0.4700(2) 0.6096(2) 0.0374(10) Uani 1 1 d . U . . .
O4 O 0.4933(4) 0.4353(3) 0.2929(2) 0.0448(11) Uani 1 1 d . U . . .
O5 O 0.5039(3) 0.2871(2) 0.4071(2) 0.0396(10) Uani 1 1 d . U . . .
O6 O 0.5839(3) 0.4382(2) 0.4398(2) 0.0390(10) Uani 1 1 d . U . . .
O7 O 0.5331(4) 0.6042(3) 0.3225(3) 0.0525(12) Uani 1 1 d . U . . .
O8 O 0.3606(4) 0.5379(3) 0.2367(3) 0.0572(13) Uani 1 1 d . U . . .
O9 O 0.5485(4) 0.2794(3) 0.5603(3) 0.0479(11) Uani 1 1 d . U . . .
O10 O 0.3806(4) 0.2091(3) 0.4677(3) 0.0502(12) Uani 1 1 d . U . . .
O11 O 0.4241(4) 0.2313(3) 0.2316(3) 0.0563(13) Uani 1 1 d . U . . .
O12 O 0.3128(4) 0.1823(3) 0.2900(3) 0.0541(13) Uani 1 1 d . U . . .
O13 O 0.7909(4) 0.7312(3) 0.6107(3) 0.0631(14) Uani 1 1 d D U . . .
O14 O 0.8043(4) 0.5568(3) 0.7321(3) 0.0681(15) Uani 1 1 d D U . . .
O15 O 0.7168(4) 0.3630(3) 0.5420(3) 0.0589(13) Uani 1 1 d D U . . .
O16 O 0.7067(4) 0.5492(3) 0.3997(3) 0.0645(14) Uani 1 1 d D U . . .
O17 O 0.6316(4) 0.3166(3) 0.3060(3) 0.0629(14) Uani 1 1 d . U . . .
O18 O 0.7069(5) 0.6372(3) 0.8357(3) 0.0730(16) Uani 1 1 d . U . . .
O19 O 0.6105(13) 0.9165(8) 0.2429(10) 0.129(5) Uani 0.532(6) 1 d D U P A 2
O20 O 0.6920(14) 0.8126(11) 0.2097(14) 0.166(7) Uani 0.532(6) 1 d D U P A 2
O21 O 0.2230(17) 0.6963(12) -0.0159(8) 0.153(5) Uani 0.532(6) 1 d D U P A 2
O22 O 0.1543(14) 0.7141(14) 0.0829(13) 0.167(7) Uani 0.532(6) 1 d D U P A 2
O23 O 0.3777(7) -0.0706(6) -0.0603(5) 0.145(3) Uani 1 1 d . U . . .
O24 O 0.3765(9) 0.0534(7) -0.0592(6) 0.161(4) Uani 1 1 d . U . . .
O25 O -0.0038(6) -0.0424(5) 0.0872(6) 0.140(3) Uani 1 1 d . U . . .
O26 O 0.0510(8) -0.1489(5) 0.0371(7) 0.175(4) Uani 1 1 d . U . . .
O27 O 0.2432(11) -0.0787(8) 0.4593(9) 0.112(4) Uani 0.532(6) 1 d D U P A 2
O28 O 0.2647(12) -0.0691(9) 0.5854(9) 0.117(5) Uani 0.532(6) 1 d D U P A 2
O29 O 0.7421(14) 0.1416(9) 0.7538(9) 0.115(6) Uani 0.468(6) 1 d D U P A 1
O30 O 0.7174(14) 0.0068(9) 0.6904(12) 0.110(5) Uani 0.468(6) 1 d D U P A 1
N1 N 0.6835(9) 0.7086(6) 0.9565(5) 0.119(3) Uani 1 1 d . U . . .
O2 O 0.6795(14) 0.8695(11) 0.3028(9) 0.136(6) Uani 0.468(6) 1 d D U P A 1
N3 N 0.2358(9) 0.7078(7) 0.0596(6) 0.148(4) Uani 1 1 d D U . . .
N4 N 0.3507(8) -0.0029(7) -0.0383(5) 0.109(3) Uani 1 1 d . U . . .
N5 N 0.0600(7) -0.0749(5) 0.0627(5) 0.098(2) Uani 1 1 d . U . . .
N6 N 0.2960(8) -0.0461(5) 0.5369(7) 0.108(3) Uani 1 1 d D U . . .
N7 N 0.6863(7) 0.0720(5) 0.7009(6) 0.101(3) Uani 1 1 d D U . . .
C1 C 0.4453(7) 0.5966(5) 0.2645(4) 0.0541(18) Uani 1 1 d . U . . .
C2 C 0.4403(7) 0.6602(5) 0.2213(4) 0.0560(19) Uani 1 1 d . U . . .
C3 C 0.5290(8) 0.7208(5) 0.2417(5) 0.070(2) Uani 1 1 d . U . . .
H3 H 0.594471 0.722839 0.282190 0.084 Uiso 1 1 calc R U . . .
C4 C 0.5218(9) 0.7791(5) 0.2024(6) 0.079(2) Uani 1 1 d . U . . .
C5 C 0.4247(10) 0.7806(7) 0.1421(6) 0.092(3) Uani 1 1 d . U . . .
C6 C 0.3352(9) 0.7163(7) 0.1203(7) 0.107(3) Uani 1 1 d D U . . .
C7 C 0.3429(8) 0.6577(6) 0.1606(6) 0.090(3) Uani 1 1 d . U . . .
H7 H 0.281978 0.616044 0.146814 0.108 Uiso 1 1 calc R U . . .
C8 C 0.4149(11) 0.8483(8) 0.1006(9) 0.156(5) Uani 1 1 d . U . . .
H8A H 0.477365 0.894042 0.130886 0.235 Uiso 1 1 calc R U . . .
H8B H 0.349644 0.869320 0.100875 0.235 Uiso 1 1 calc R U . . .
H8C H 0.411692 0.823750 0.044025 0.235 Uiso 1 1 calc R U . . .
C9 C 0.3508(6) 0.1789(4) 0.2321(4) 0.0495(18) Uani 1 1 d . U . . .
C10 C 0.2980(6) 0.1010(4) 0.1550(4) 0.0564(19) Uani 1 1 d . U . . .
C11 C 0.3438(7) 0.0843(5) 0.0938(5) 0.068(2) Uani 1 1 d . U . . .
H11 H 0.406074 0.120984 0.100739 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2978(8) 0.0135(5) 0.0221(5) 0.071(2) Uani 1 1 d . U . . .
C13 C 0.2013(7) -0.0415(5) 0.0056(5) 0.070(2) Uani 1 1 d . U . . .
C14 C 0.1572(7) -0.0225(5) 0.0696(5) 0.069(2) Uani 1 1 d . U . . .
C15 C 0.2053(6) 0.0482(5) 0.1429(5) 0.062(2) Uani 1 1 d . U . . .
H15 H 0.173405 0.059014 0.183624 0.074 Uiso 1 1 calc R U . . .
C16 C 0.1449(8) -0.1151(6) -0.0756(5) 0.110(4) Uani 1 1 d . U . . .
H16A H 0.149843 -0.098635 -0.121358 0.165 Uiso 1 1 calc R U . . .
H16B H 0.069455 -0.131108 -0.082884 0.165 Uiso 1 1 calc R U . . .
H16C H 0.179783 -0.162328 -0.074001 0.165 Uiso 1 1 calc R U . . .
C17 C 0.4679(6) 0.2166(4) 0.5264(4) 0.0468(16) Uani 1 1 d . U . . .
C21 C 0.4900(5) 0.0106(3) 0.6188(3) 0.070(2) Uani 1 1 d G U . . .
C20 C 0.5816(4) 0.0745(3) 0.6460(3) 0.072(2) Uani 1 1 d G U . . .
C19 C 0.5752(3) 0.1425(3) 0.6176(3) 0.0592(19) Uani 1 1 d G U . . .
H19 H 0.636526 0.185218 0.635817 0.071 Uiso 1 1 calc R U . . .
C18 C 0.4770(4) 0.1467(2) 0.5620(3) 0.0467(16) Uani 1 1 d G U . . .
C24 C 0.3853(3) 0.0829(3) 0.5348(3) 0.061(2) Uani 1 1 d G U . . .
H24 H 0.319645 0.085705 0.497618 0.073 Uiso 1 1 calc R U . . .
C23 C 0.3918(4) 0.0148(3) 0.5632(3) 0.070(2) Uani 1 1 d G U . . .
C22 C 0.4979(9) -0.0642(6) 0.6541(6) 0.100(3) Uani 1 1 d . U . . .
H22A H 0.572380 -0.059567 0.687632 0.150 Uiso 1 1 calc R U . . .
H22B H 0.473162 -0.117217 0.608581 0.150 Uiso 1 1 calc R U . . .
H22C H 0.452899 -0.061319 0.687738 0.150 Uiso 1 1 calc R U . . .
C25 C 0.8667(14) 0.8079(11) 0.6218(12) 0.102(4) Uani 0.532(6) 1 d D U P A 2
H25 H 0.853029 0.863705 0.647872 0.122 Uiso 0.532(6) 1 calc R U P A 2
C26 C 0.9732(17) 0.7827(19) 0.6660(17) 0.166(7) Uani 0.532(6) 1 d D U P A 2
H26A H 0.960522 0.722448 0.652865 0.249 Uiso 0.532(6) 1 calc R U P A 2
H26B H 0.995168 0.810326 0.725299 0.249 Uiso 0.532(6) 1 calc R U P A 2
H26C H 1.029849 0.799738 0.647239 0.249 Uiso 0.532(6) 1 calc R U P A 2
C27 C 0.891(2) 0.8342(17) 0.5648(17) 0.149(8) Uani 0.468(6) 1 d D U P A 1
H27A H 0.832527 0.812881 0.511744 0.224 Uiso 0.468(6) 1 calc R U P A 1
H27B H 0.959282 0.844656 0.556512 0.224 Uiso 0.468(6) 1 calc R U P A 1
H27C H 0.879919 0.886055 0.598767 0.224 Uiso 0.468(6) 1 calc R U P A 1
C31 C 0.8846(13) 0.3129(16) 0.5418(13) 0.099(5) Uani 0.532(6) 1 d D U P A 2
H31A H 0.931101 0.366100 0.579864 0.148 Uiso 0.532(6) 1 calc R U P A 2
H31B H 0.866847 0.312359 0.485578 0.148 Uiso 0.532(6) 1 calc R U P A 2
H31C H 0.921687 0.267727 0.548079 0.148 Uiso 0.532(6) 1 calc R U P A 2
C33 C 0.820(2) 0.3450(16) 0.6630(13) 0.096(6) Uani 0.468(6) 1 d D U P A 1
H33A H 0.757204 0.302390 0.648967 0.144 Uiso 0.468(6) 1 calc R U P A 1
H33B H 0.814449 0.397566 0.699578 0.144 Uiso 0.468(6) 1 calc R U P A 1
H33C H 0.884891 0.327823 0.690418 0.144 Uiso 0.468(6) 1 calc R U P A 1
C34 C 0.891(2) 0.519(2) 0.442(2) 0.183(10) Uani 0.468(6) 1 d D U P A 1
H34A H 0.845009 0.464492 0.422338 0.275 Uiso 0.468(6) 1 d R U P A 1
H34B H 0.927829 0.537232 0.501158 0.275 Uiso 0.468(6) 1 d R U P A 1
H34C H 0.944419 0.516611 0.414968 0.275 Uiso 0.468(6) 1 d R U P A 1
C35 C 0.8181(13) 0.5798(15) 0.4133(13) 0.110(5) Uani 0.468(6) 1 d D U P A 1
H35 H 0.846405 0.640401 0.445105 0.132 Uiso 0.468(6) 1 calc R U P A 1
C36 C 0.790(2) 0.555(2) 0.3217(14) 0.142(7) Uani 0.468(6) 1 d D U P A 1
H36A H 0.846403 0.582979 0.309862 0.213 Uiso 0.468(6) 1 calc R U P A 1
H36B H 0.721905 0.570359 0.297912 0.213 Uiso 0.468(6) 1 calc R U P A 1
H36C H 0.781994 0.494559 0.298076 0.213 Uiso 0.468(6) 1 calc R U P A 1
C37 C 0.6918(11) 0.2703(8) 0.2620(8) 0.121(4) Uani 1 1 d . U . . .
C38 C 0.6778(13) 0.2826(8) 0.1858(8) 0.163(6) Uani 1 1 d . U . . .
H38A H 0.732467 0.261499 0.164711 0.245 Uiso 1 1 calc R U . . .
H38B H 0.684643 0.341898 0.194165 0.245 Uiso 1 1 calc R U . . .
H38C H 0.606522 0.252670 0.146395 0.245 Uiso 1 1 calc R U . . .
C39 C 0.6991(13) 0.1915(8) 0.2701(9) 0.174(6) Uani 1 1 d . U . . .
H39A H 0.635156 0.150478 0.230424 0.261 Uiso 1 1 calc R U . . .
H39B H 0.704386 0.194889 0.325636 0.261 Uiso 1 1 calc R U . . .
H39C H 0.762867 0.174803 0.260001 0.261 Uiso 1 1 calc R U . . .
C40 C 0.6483(9) 0.6510(6) 0.8790(5) 0.092(3) Uani 1 1 d . U . . .
H40 H 0.576949 0.620024 0.856848 0.111 Uiso 1 1 calc R U . . .
C41 C 0.6090(13) 0.7195(10) 1.0037(7) 0.180(6) Uani 1 1 d . U . . .
H41A H 0.536662 0.715699 0.966846 0.270 Uiso 1 1 calc R U . . .
H41B H 0.633578 0.773971 1.047276 0.270 Uiso 1 1 calc R U . . .
H41C H 0.608117 0.675964 1.027855 0.270 Uiso 1 1 calc R U . . .
C42 C 0.7878(11) 0.7597(8) 0.9917(7) 0.156(5) Uani 1 1 d . U . . .
H42A H 0.833039 0.741454 1.033965 0.234 Uiso 1 1 calc R U . . .
H42B H 0.783141 0.817454 1.016222 0.234 Uiso 1 1 calc R U . . .
H42C H 0.818964 0.755423 0.949097 0.234 Uiso 1 1 calc R U . . .
N8 N 0.6199(8) 0.8420(6) 0.2268(6) 0.106(3) Uani 1 1 d D U . . .
C43 C 0.8275(12) 0.3567(13) 0.5832(10) 0.076(3) Uani 0.468(6) 1 d D U P A 1
H43 H 0.873126 0.412918 0.600469 0.092 Uiso 0.468(6) 1 calc R U P A 1
C44 C 0.7790(13) 0.3009(11) 0.5609(10) 0.085(3) Uani 0.532(6) 1 d D U P A 2
H44 H 0.735593 0.243348 0.528839 0.102 Uiso 0.532(6) 1 calc R U P A 2
C33A C 0.830(2) 0.3112(14) 0.6487(12) 0.100(5) Uani 0.532(6) 1 d D U P A 2
H33D H 0.834808 0.256702 0.654000 0.150 Uiso 0.532(6) 1 calc R U P A 2
H33E H 0.787353 0.338198 0.679551 0.150 Uiso 0.532(6) 1 calc R U P A 2
H33F H 0.902419 0.345590 0.670352 0.150 Uiso 0.532(6) 1 calc R U P A 2
C31A C 0.8478(18) 0.3003(19) 0.5048(13) 0.108(7) Uani 0.468(6) 1 d D U P A 1
H31D H 0.914349 0.326224 0.502246 0.163 Uiso 0.468(6) 1 calc R U P A 1
H31E H 0.787896 0.294620 0.455349 0.163 Uiso 0.468(6) 1 calc R U P A 1
H31F H 0.853778 0.245351 0.508548 0.163 Uiso 0.468(6) 1 calc R U P A 1
C28 C 0.9214(10) 0.5634(15) 0.7667(13) 0.115(5) Uani 0.532(6) 1 d D U P A 2
H28 H 0.938985 0.514737 0.730539 0.138 Uiso 0.532(6) 1 calc R U P A 2
C30 C 0.9352(19) 0.5478(16) 0.8499(12) 0.150(7) Uani 0.532(6) 1 d D U P A 2
H30A H 1.011485 0.559852 0.882913 0.224 Uiso 0.532(6) 1 calc R U P A 2
H30B H 0.904123 0.489767 0.838095 0.224 Uiso 0.532(6) 1 calc R U P A 2
H30C H 0.898454 0.584146 0.880091 0.224 Uiso 0.532(6) 1 calc R U P A 2
C32 C 0.941(2) 0.6879(13) 0.8129(18) 0.153(9) Uani 0.468(6) 1 d D U P A 1
H32A H 1.017698 0.707132 0.843529 0.229 Uiso 0.468(6) 1 calc R U P A 1
H32B H 0.901317 0.721364 0.843015 0.229 Uiso 0.468(6) 1 calc R U P A 1
H32C H 0.924008 0.693628 0.759041 0.229 Uiso 0.468(6) 1 calc R U P A 1
C29 C 0.9080(12) 0.5977(13) 0.8025(12) 0.112(5) Uani 0.468(6) 1 d D U P A 1
H29 H 0.900938 0.593394 0.854008 0.134 Uiso 0.468(6) 1 calc R U P A 1
C45 C 0.9997(18) 0.5564(18) 0.785(2) 0.173(8) Uani 0.468(6) 1 d D U P A 1
H45A H 0.977938 0.528649 0.726209 0.260 Uiso 0.468(6) 1 d R U P A 1
H45B H 1.017229 0.516139 0.812989 0.260 Uiso 0.468(6) 1 d R U P A 1
H45C H 1.062839 0.600789 0.804399 0.260 Uiso 0.468(6) 1 d R U P A 1
C61 C 0.9635(19) 0.6382(18) 0.7519(18) 0.164(7) Uani 0.532(6) 1 d D U P A 2
H61A H 0.919304 0.679002 0.763543 0.246 Uiso 0.532(6) 1 d R U P A 2
H61B H 0.958334 0.623362 0.694703 0.246 Uiso 0.532(6) 1 d R U P A 2
H61C H 1.038243 0.661882 0.787793 0.246 Uiso 0.532(6) 1 d R U P A 2
C46 C 0.8026(13) 0.5129(14) 0.4159(11) 0.111(4) Uani 0.532(6) 1 d D U P A 2
H46 H 0.773091 0.453070 0.403356 0.133 Uiso 0.532(6) 1 calc R U P A 2
C48 C 0.8558(16) 0.5109(18) 0.3551(14) 0.142(7) Uani 0.532(6) 1 d D U P A 2
H48A H 0.888371 0.567554 0.363415 0.212 Uiso 0.532(6) 1 calc R U P A 2
H48B H 0.802592 0.485779 0.299669 0.212 Uiso 0.532(6) 1 calc R U P A 2
H48C H 0.911380 0.477956 0.362204 0.212 Uiso 0.532(6) 1 calc R U P A 2
C47 C 0.8598(16) 0.5467(15) 0.5103(11) 0.135(7) Uani 0.532(6) 1 d D U P A 2
H47A H 0.913496 0.596976 0.526131 0.203 Uiso 0.532(6) 1 calc R U P A 2
H47B H 0.894888 0.504558 0.527564 0.203 Uiso 0.532(6) 1 calc R U P A 2
H47C H 0.806993 0.559704 0.536676 0.203 Uiso 0.532(6) 1 calc R U P A 2
O32 O 0.6574(18) 0.8628(15) 0.1791(12) 0.162(8) Uani 0.468(6) 1 d D U P A 1
O33 O 0.240(2) 0.7484(16) 0.0122(14) 0.194(9) Uani 0.468(6) 1 d D U P A 1
O34 O 0.1467(14) 0.6676(13) 0.0529(15) 0.149(6) Uani 0.468(6) 1 d D U P A 1
O36 O 0.2134(13) -0.0248(12) 0.5214(19) 0.196(10) Uani 0.468(6) 1 d D U P A 1
O35 O 0.3098(17) -0.1154(10) 0.5358(18) 0.188(10) Uani 0.468(6) 1 d D U P A 1
O37 O 0.7093(17) 0.0939(14) 0.7743(9) 0.172(7) Uani 0.532(6) 1 d D U P A 2
O38 O 0.7546(15) 0.0416(14) 0.6706(13) 0.172(7) Uani 0.532(6) 1 d D U P A 2
C49 C 0.9402(17) 0.8457(14) 0.6944(12) 0.111(7) Uani 0.468(6) 1 d D U P A 1
H49A H 1.017839 0.862692 0.709992 0.167 Uiso 0.468(6) 1 calc R U P A 1
H49B H 0.924582 0.829352 0.737188 0.167 Uiso 0.468(6) 1 calc R U P A 1
H49C H 0.906201 0.892230 0.687696 0.167 Uiso 0.468(6) 1 calc R U P A 1
C27A C 0.8732(18) 0.7845(15) 0.5311(11) 0.120(6) Uani 0.532(6) 1 d D U P A 2
H27D H 0.945225 0.807523 0.535245 0.180 Uiso 0.532(6) 1 calc R U P A 2
H27E H 0.820591 0.807840 0.498198 0.180 Uiso 0.532(6) 1 calc R U P A 2
H27F H 0.857801 0.724069 0.505016 0.180 Uiso 0.532(6) 1 calc R U P A 2
C26A C 0.8941(14) 0.7681(12) 0.6091(12) 0.092(4) Uani 0.468(6) 1 d D U P A 1
H26D H 0.943384 0.729154 0.600270 0.110 Uiso 0.468(6) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Ti4 3.0408(16) 2_666 ?
Ti1 Ti5 3.0165(18) 2_666 ?
Ti1 O1 1.893(4) . ?
Ti1 O31 1.861(4) . ?
Ti1 O5 2.020(4) 2_666 ?
Ti1 O10 2.087(5) 2_666 ?
Ti1 O12 2.144(4) 2_666 ?
Ti1 O13 1.766(5) . ?
Ti2 Ti3 3.0556(16) 2_666 ?
Ti2 Ti5 3.0741(18) 2_666 ?
Ti2 O1 1.890(4) . ?
Ti2 O3 1.864(4) . ?
Ti2 O4 2.050(5) 2_666 ?
Ti2 O8 2.110(5) 2_666 ?
Ti2 O14 1.776(5) . ?
Ti2 O18 2.091(5) . ?
Ti3 Ti4 3.1628(17) 2_666 ?
Ti3 O31 1.914(4) . ?
Ti3 O3 2.103(4) 2_666 ?
Ti3 O4 1.989(4) . ?
Ti3 O6 1.924(4) . ?
Ti3 O7 2.088(5) . ?
Ti3 O16 1.754(5) . ?
Ti4 O31 2.132(4) 2_666 ?
Ti4 O3 1.905(4) . ?
Ti4 O5 1.952(4) . ?
Ti4 O6 1.918(4) . ?
Ti4 O9 2.127(5) . ?
Ti4 O15 1.752(5) . ?
Ti5 O1 2.128(4) 2_666 ?
Ti5 O4 1.901(5) . ?
Ti5 O5 1.905(4) . ?
Ti5 O6 1.998(4) . ?
Ti5 O11 2.101(4) . ?
Ti5 O17 1.774(5) . ?
O7 C1 1.258(8) . ?
O8 C1 1.275(8) . ?
O9 C17 1.274(8) . ?
O10 C17 1.261(8) . ?
O11 C9 1.250(8) . ?
O12 C9 1.272(8) . ?
O13 C25 1.481(15) . ?
O13 C26A 1.450(15) . ?
O14 C28 1.451(12) . ?
O14 C29 1.473(13) . ?
O15 C43 1.446(13) . ?
O15 C44 1.447(13) . ?
O16 C35 1.425(15) . ?
O16 C46 1.440(15) . ?
O17 C37 1.412(10) . ?
O18 C40 1.242(10) . ?
O19 N8 1.232(12) . ?
O20 N8 1.191(13) . ?
O21 N3 1.264(10) . ?
O22 N3 1.266(11) . ?
O23 N4 1.217(12) . ?
O24 N4 1.180(11) . ?
O25 N5 1.169(9) . ?
O26 N5 1.177(10) . ?
O27 N6 1.263(12) . ?
O28 N6 1.212(12) . ?
O29 N7 1.250(13) . ?
O30 N7 1.194(13) . ?
N1 C40 1.344(11) . ?
N1 C41 1.469(14) . ?
N1 C42 1.393(14) . ?
O2 N8 1.258(13) . ?
N3 C6 1.381(10) . ?
N3 O33 1.252(11) . ?
N3 O34 1.250(11) . ?
N4 C12 1.434(12) . ?
N5 C14 1.433(11) . ?
N6 C23 1.403(10) . ?
N6 O36 1.154(14) . ?
N6 O35 1.199(14) . ?
N7 C20 1.437(9) . ?
N7 O37 1.187(13) . ?
N7 O38 1.258(13) . ?
C1 C2 1.498(10) . ?
C2 C3 1.353(11) . ?
C2 C7 1.390(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(11) . ?
C4 C5 1.404(13) . ?
C4 N8 1.448(12) . ?
C5 C6 1.392(14) . ?
C5 C8 1.536(12) . ?
C6 C7 1.385(12) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.508(9) . ?
C10 C11 1.378(10) . ?
C10 C15 1.357(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(9) . ?
C12 C13 1.394(11) . ?
C13 C14 1.407(11) . ?
C13 C16 1.516(10) . ?
C14 C15 1.402(10) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.500(8) . ?
C21 C20 1.3900 . ?
C21 C23 1.3900 . ?
C21 C22 1.573(9) . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.550(17) . ?
C25 C27A 1.586(17) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C26A 1.549(18) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C44 1.537(17) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C43 1.531(17) . ?
C34 H34A 0.9601 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9601 . ?
C34 C35 1.557(18) . ?
C35 H35 0.9800 . ?
C35 C36 1.481(17) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.402(15) . ?
C37 C39 1.393(15) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N8 O32 1.227(13) . ?
C43 H43 0.9800 . ?
C43 C31A 1.560(17) . ?
C44 H44 0.9800 . ?
C44 C33A 1.458(16) . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C28 H28 0.9800 . ?
C28 C30 1.551(17) . ?
C28 C61 1.460(18) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C29 1.484(14) . ?
C29 H29 0.9800 . ?
C29 C45 1.514(13) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9602 . ?
C61 H61A 0.9598 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C48 1.460(16) . ?
C46 C47 1.522(16) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C26A 1.584(17) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C26A H26D 0.9800 . ?

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
Ti5 Ti1 Ti4 58.98(4) 2_666 2_666 ?
O1 Ti1 Ti4 90.44(12) . 2_666 ?
O1 Ti1 Ti5 44.44(13) . 2_666 ?
O1 Ti1 O5 82.72(17) . 2_666 ?
O1 Ti1 O10 162.23(19) . 2_666 ?
O1 Ti1 O12 84.55(18) . 2_666 ?
O31 Ti1 Ti4 43.83(13) . 2_666 ?
O31 Ti1 Ti5 91.56(14) . 2_666 ?
O31 Ti1 O1 96.65(17) . . ?
O31 Ti1 O5 83.03(17) . 2_666 ?
O31 Ti1 O10 87.74(17) . 2_666 ?
O31 Ti1 O12 165.2(2) . 2_666 ?
O5 Ti1 Ti4 39.24(11) 2_666 2_666 ?
O5 Ti1 Ti5 38.39(12) 2_666 2_666 ?
O5 Ti1 O10 80.73(18) 2_666 2_666 ?
O5 Ti1 O12 82.52(17) 2_666 2_666 ?
O10 Ti1 Ti4 80.81(13) 2_666 2_666 ?
O10 Ti1 Ti5 118.48(14) 2_666 2_666 ?
O10 Ti1 O12 86.92(18) 2_666 2_666 ?
O12 Ti1 Ti4 121.59(14) 2_666 2_666 ?
O12 Ti1 Ti5 78.95(15) 2_666 2_666 ?
O13 Ti1 Ti4 147.70(16) . 2_666 ?
O13 Ti1 Ti5 148.10(18) . 2_666 ?
O13 Ti1 O1 105.8(2) . . ?
O13 Ti1 O31 105.5(2) . . ?
O13 Ti1 O5 166.8(2) . 2_666 ?
O13 Ti1 O10 89.5(2) . 2_666 ?
O13 Ti1 O12 88.2(2) . 2_666 ?
Ti3 Ti2 Ti5 58.23(4) 2_666 2_666 ?
O1 Ti2 Ti3 89.12(12) . 2_666 ?
O1 Ti2 Ti5 43.03(13) . 2_666 ?
O1 Ti2 O4 80.20(18) . 2_666 ?
O1 Ti2 O8 163.0(2) . 2_666 ?
O1 Ti2 O18 92.5(2) . . ?
O3 Ti2 Ti3 42.57(13) . 2_666 ?
O3 Ti2 Ti5 89.71(13) . 2_666 ?
O3 Ti2 O1 96.07(17) . . ?
O3 Ti2 O4 82.60(17) . 2_666 ?
O3 Ti2 O8 84.55(18) . 2_666 ?
O3 Ti2 O18 162.8(2) . . ?
O4 Ti2 Ti3 40.10(11) 2_666 2_666 ?
O4 Ti2 Ti5 37.20(12) 2_666 2_666 ?
O4 Ti2 O8 83.04(19) 2_666 2_666 ?
O4 Ti2 O18 84.2(2) 2_666 . ?
O8 Ti2 Ti3 79.83(13) 2_666 2_666 ?
O8 Ti2 Ti5 120.10(15) 2_666 2_666 ?
O14 Ti2 Ti3 147.32(17) . 2_666 ?
O14 Ti2 Ti5 143.73(18) . 2_666 ?
O14 Ti2 O1 101.7(2) . . ?
O14 Ti2 O3 105.1(2) . . ?
O14 Ti2 O4 171.7(2) . 2_666 ?
O14 Ti2 O8 94.5(2) . 2_666 ?
O14 Ti2 O18 87.6(2) . . ?
O18 Ti2 Ti3 123.01(17) . 2_666 ?
O18 Ti2 Ti5 86.45(17) . 2_666 ?
O18 Ti2 O8 82.9(2) . 2_666 ?
Ti2 Ti3 Ti4 72.51(4) 2_666 2_666 ?
O31 Ti3 Ti2 113.57(13) . 2_666 ?
O31 Ti3 Ti4 41.11(12) . 2_666 ?
O31 Ti3 O3 76.73(16) . 2_666 ?
O31 Ti3 O4 154.99(19) . . ?
O31 Ti3 O6 99.38(17) . . ?
O31 Ti3 O7 95.10(18) . . ?
O3 Ti3 Ti2 36.84(10) 2_666 2_666 ?
O3 Ti3 Ti4 35.73(10) 2_666 2_666 ?
O4 Ti3 Ti2 41.60(13) . 2_666 ?
O4 Ti3 Ti4 114.09(14) . 2_666 ?
O4 Ti3 O3 78.37(17) . 2_666 ?
O4 Ti3 O7 83.36(18) . . ?
O6 Ti3 Ti2 88.48(12) . 2_666 ?
O6 Ti3 Ti4 100.71(13) . 2_666 ?
O6 Ti3 O3 94.16(17) . 2_666 ?
O6 Ti3 O4 80.09(17) . . ?
O6 Ti3 O7 163.41(18) . . ?
O7 Ti3 Ti2 78.27(13) . 2_666 ?
O7 Ti3 Ti4 84.94(13) . 2_666 ?
O7 Ti3 O3 81.26(17) . 2_666 ?
O16 Ti3 Ti2 143.70(17) . 2_666 ?
O16 Ti3 Ti4 140.22(17) . 2_666 ?
O16 Ti3 O31 101.0(2) . . ?
O16 Ti3 O3 169.0(2) . 2_666 ?
O16 Ti3 O4 103.9(2) . . ?
O16 Ti3 O6 96.8(2) . . ?
O16 Ti3 O7 88.3(2) . . ?
Ti1 Ti4 Ti3 73.34(4) 2_666 2_666 ?
O31 Ti4 Ti1 37.19(10) 2_666 2_666 ?
O31 Ti4 Ti3 36.17(10) 2_666 2_666 ?
O3 Ti4 Ti1 113.40(13) . 2_666 ?
O3 Ti4 Ti3 40.15(12) . 2_666 ?
O3 Ti4 O31 76.21(16) . 2_666 ?
O3 Ti4 O5 154.09(18) . . ?
O3 Ti4 O6 98.76(18) . . ?
O3 Ti4 O9 96.92(18) . . ?
O5 Ti4 Ti1 40.89(12) . 2_666 ?
O5 Ti4 Ti3 114.22(13) . 2_666 ?
O5 Ti4 O31 78.05(16) . 2_666 ?
O5 Ti4 O9 81.82(17) . . ?
O6 Ti4 Ti1 87.63(12) . 2_666 ?
O6 Ti4 Ti3 100.16(13) . 2_666 ?
O6 Ti4 O31 93.89(17) . 2_666 ?
O6 Ti4 O5 80.02(17) . . ?
O6 Ti4 O9 161.79(17) . . ?
O9 Ti4 Ti1 77.65(12) . 2_666 ?
O9 Ti4 Ti3 85.97(12) . 2_666 ?
O9 Ti4 O31 80.91(16) . 2_666 ?
O15 Ti4 Ti1 143.45(16) . 2_666 ?
O15 Ti4 Ti3 138.62(16) . 2_666 ?
O15 Ti4 O31 166.5(2) . 2_666 ?
O15 Ti4 O3 100.9(2) . . ?
O15 Ti4 O5 104.8(2) . . ?
O15 Ti4 O6 99.6(2) . . ?
O15 Ti4 O9 86.4(2) . . ?
Ti1 Ti5 Ti2 74.93(4) 2_666 2_666 ?
O1 Ti5 Ti1 38.52(12) 2_666 2_666 ?
O1 Ti5 Ti2 37.31(11) 2_666 2_666 ?
O4 Ti5 Ti1 114.59(14) . 2_666 ?
O4 Ti5 Ti2 40.70(14) . 2_666 ?
O4 Ti5 O1 77.98(18) . 2_666 ?
O4 Ti5 O5 148.91(19) . . ?
O4 Ti5 O6 80.43(17) . . ?
O4 Ti5 O11 107.70(19) . . ?
O5 Ti5 Ti1 41.21(13) . 2_666 ?
O5 Ti5 Ti2 114.66(14) . 2_666 ?
O5 Ti5 O1 79.62(17) . 2_666 ?
O5 Ti5 O6 79.19(17) . . ?
O5 Ti5 O11 89.05(18) . . ?
O6 Ti5 Ti1 86.92(12) . 2_666 ?
O6 Ti5 Ti2 86.67(12) . 2_666 ?
O6 Ti5 O1 92.26(16) . 2_666 ?
O6 Ti5 O11 166.83(19) . . ?
O11 Ti5 Ti1 80.29(14) . 2_666 ?
O11 Ti5 Ti2 92.96(14) . 2_666 ?
O11 Ti5 O1 79.69(17) . 2_666 ?
O17 Ti5 Ti1 144.01(18) . 2_666 ?
O17 Ti5 Ti2 139.68(18) . 2_666 ?
O17 Ti5 O1 165.59(19) . 2_666 ?
O17 Ti5 O4 101.3(2) . . ?
O17 Ti5 O5 105.7(2) . . ?
O17 Ti5 O6 101.8(2) . . ?
O17 Ti5 O11 86.9(2) . . ?
Ti1 O1 Ti5 97.04(18) . 2_666 ?
Ti2 O1 Ti1 156.7(2) . . ?
Ti2 O1 Ti5 99.66(19) . 2_666 ?
Ti1 O31 Ti3 158.1(2) . . ?
Ti1 O31 Ti4 98.98(18) . 2_666 ?
Ti3 O31 Ti4 102.71(17) . 2_666 ?
Ti2 O3 Ti3 100.59(18) . 2_666 ?
Ti2 O3 Ti4 154.9(2) . . ?
Ti4 O3 Ti3 104.12(17) . 2_666 ?
Ti3 O4 Ti2 98.31(18) . 2_666 ?
Ti5 O4 Ti2 102.1(2) . 2_666 ?
Ti5 O4 Ti3 100.10(19) . . ?
Ti4 O5 Ti1 99.88(18) . 2_666 ?
Ti5 O5 Ti1 100.40(19) . 2_666 ?
Ti5 O5 Ti4 101.26(18) . . ?
Ti3 O6 Ti5 98.97(18) . . ?
Ti4 O6 Ti3 157.1(2) . . ?
Ti4 O6 Ti5 99.15(18) . . ?
C1 O7 Ti3 129.5(5) . . ?
C1 O8 Ti2 125.9(5) . 2_666 ?
C17 O9 Ti4 127.7(5) . . ?
C17 O10 Ti1 126.3(4) . 2_666 ?
C9 O11 Ti5 126.0(5) . . ?
C9 O12 Ti1 124.9(4) . 2_666 ?
C25 O13 Ti1 133.8(9) . . ?
C26A O13 Ti1 162.9(10) . . ?
C28 O14 Ti2 168.0(9) . . ?
C29 O14 Ti2 137.1(9) . . ?
C43 O15 Ti4 167.4(8) . . ?
C44 O15 Ti4 140.0(8) . . ?
C35 O16 Ti3 168.2(10) . . ?
C46 O16 Ti3 139.4(10) . . ?
C37 O17 Ti5 157.9(7) . . ?
C40 O18 Ti2 128.1(6) . . ?
C40 N1 C41 119.1(11) . . ?
C40 N1 C42 121.2(10) . . ?
C42 N1 C41 119.6(10) . . ?
O21 N3 O22 119.3(15) . . ?
O21 N3 C6 123.9(14) . . ?
O22 N3 C6 116.8(14) . . ?
O33 N3 C6 114.1(15) . . ?
O34 N3 C6 125.1(15) . . ?
O34 N3 O33 120.7(17) . . ?
O23 N4 C12 120.1(11) . . ?
O24 N4 O23 121.6(12) . . ?
O24 N4 C12 117.9(10) . . ?
O25 N5 O26 122.9(10) . . ?
O25 N5 C14 118.6(9) . . ?
O26 N5 C14 118.4(10) . . ?
O27 N6 C23 117.6(10) . . ?
O28 N6 O27 120.0(13) . . ?
O28 N6 C23 122.4(11) . . ?
O36 N6 C23 118.2(12) . . ?
O36 N6 O35 126.7(16) . . ?
O35 N6 C23 115.1(13) . . ?
O29 N7 C20 116.0(10) . . ?
O30 N7 O29 124.3(14) . . ?
O30 N7 C20 119.5(12) . . ?
O37 N7 C20 122.2(12) . . ?
O37 N7 O38 118.0(15) . . ?
O38 N7 C20 119.6(12) . . ?
O7 C1 O8 126.2(7) . . ?
O7 C1 C2 117.5(7) . . ?
O8 C1 C2 116.3(7) . . ?
C3 C2 C1 120.7(7) . . ?
C3 C2 C7 119.7(8) . . ?
C7 C2 C1 119.5(7) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(9) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 122.9(9) . . ?
C3 C4 N8 116.8(9) . . ?
C5 C4 N8 120.3(9) . . ?
C4 C5 C8 123.0(10) . . ?
C6 C5 C4 116.7(9) . . ?
C6 C5 C8 120.3(11) . . ?
N3 C6 C5 123.1(10) . . ?
N3 C6 C7 116.8(10) . . ?
C7 C6 C5 120.1(10) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 120.9(9) . . ?
C6 C7 H7 119.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O11 C9 O12 128.3(6) . . ?
O11 C9 C10 117.6(7) . . ?
O12 C9 C10 114.0(7) . . ?
C11 C10 C9 118.8(7) . . ?
C15 C10 C9 122.3(7) . . ?
C15 C10 C11 119.0(7) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(8) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 N4 118.5(8) . . ?
C11 C12 C13 122.8(8) . . ?
C13 C12 N4 118.7(7) . . ?
C12 C13 C14 114.8(7) . . ?
C12 C13 C16 123.5(8) . . ?
C14 C13 C16 121.7(8) . . ?
C13 C14 N5 121.3(8) . . ?
C15 C14 N5 116.6(8) . . ?
C15 C14 C13 122.1(8) . . ?
C10 C15 C14 120.6(8) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O9 C17 C18 116.5(6) . . ?
O10 C17 O9 126.1(7) . . ?
O10 C17 C18 117.4(6) . . ?
C20 C21 C23 120.0 . . ?
C20 C21 C22 119.2(5) . . ?
C23 C21 C22 120.8(5) . . ?
C21 C20 N7 122.5(5) . . ?
C19 C20 N7 117.4(5) . . ?
C19 C20 C21 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 C17 121.7(4) . . ?
C19 C18 C24 120.0 . . ?
C24 C18 C17 118.2(4) . . ?
C18 C24 H24 120.0 . . ?
C18 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C21 C23 N6 122.1(5) . . ?
C24 C23 N6 117.9(5) . . ?
C24 C23 C21 120.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O13 C25 H25 118.9 . . ?
O13 C25 C26 96.4(15) . . ?
O13 C25 C27A 100.4(13) . . ?
C26 C25 H25 118.9 . . ?
C26 C25 C27A 98.9(16) . . ?
C27A C25 H25 118.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26A C27 H27A 109.5 . . ?
C26A C27 H27B 109.5 . . ?
C26A C27 H27C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C44 C31 H31A 109.5 . . ?
C44 C31 H31B 109.5 . . ?
C44 C31 H31C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C43 C33 H33A 109.5 . . ?
C43 C33 H33B 109.5 . . ?
C43 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 107.4 . . ?
C35 C34 H34B 113.9 . . ?
C35 C34 H34C 107.0 . . ?
O16 C35 C34 111(2) . . ?
O16 C35 H35 115.8 . . ?
O16 C35 C36 88.9(15) . . ?
C34 C35 H35 115.8 . . ?
C36 C35 C34 106.5(19) . . ?
C36 C35 H35 115.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 O17 112.5(10) . . ?
C39 C37 O17 114.6(11) . . ?
C39 C37 C38 121.6(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O18 C40 N1 123.0(10) . . ?
O18 C40 H40 118.5 . . ?
N1 C40 H40 118.5 . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O19 N8 C4 117.0(11) . . ?
O20 N8 O19 127.3(14) . . ?
O20 N8 C4 113.2(12) . . ?
O2 N8 C4 117.0(11) . . ?
O32 N8 O2 116.5(15) . . ?
O32 N8 C4 125.8(13) . . ?
O15 C43 C33 101.4(14) . . ?
O15 C43 H43 106.4 . . ?
O15 C43 C31A 98.1(13) . . ?
C33 C43 H43 106.4 . . ?
C33 C43 C31A 135(2) . . ?
C31A C43 H43 106.4 . . ?
O15 C44 C31 109.4(13) . . ?
O15 C44 H44 110.7 . . ?
O15 C44 C33A 117.2(14) . . ?
C31 C44 H44 110.7 . . ?
C33A C44 C31 97.2(17) . . ?
C33A C44 H44 110.7 . . ?
C44 C33A H33D 109.5 . . ?
C44 C33A H33E 109.5 . . ?
C44 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C43 C31A H31D 109.5 . . ?
C43 C31A H31E 109.5 . . ?
C43 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
O14 C28 H28 106.9 . . ?
O14 C28 C30 102.1(13) . . ?
O14 C28 C61 101.8(15) . . ?
C30 C28 H28 106.9 . . ?
C61 C28 H28 106.9 . . ?
C61 C28 C30 130(2) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
O14 C29 C32 111.3(16) . . ?
O14 C29 H29 109.9 . . ?
O14 C29 C45 110.3(16) . . ?
C32 C29 H29 109.9 . . ?
C32 C29 C45 105.5(18) . . ?
C45 C29 H29 109.9 . . ?
C29 C45 H45A 107.8 . . ?
C29 C45 H45B 113.3 . . ?
C29 C45 H45C 107.3 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C28 C61 H61A 107.6 . . ?
C28 C61 H61B 109.9 . . ?
C28 C61 H61C 110.9 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O16 C46 H46 103.7 . . ?
O16 C46 C48 112.1(16) . . ?
O16 C46 C47 106.0(14) . . ?
C48 C46 H46 103.7 . . ?
C48 C46 C47 125.3(17) . . ?
C47 C46 H46 103.7 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C26A C49 H49A 109.5 . . ?
C26A C49 H49B 109.5 . . ?
C26A C49 H49C 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
O13 C26A C27 116.9(18) . . ?
O13 C26A C49 102.2(13) . . ?
O13 C26A H26D 115.5 . . ?
C27 C26A C49 86.9(15) . . ?
C27 C26A H26D 115.5 . . ?
C49 C26A H26D 115.5 . . ?

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 Ti4 O15 C43 -126(4) 2_666 . . . ?
Ti1 Ti4 O15 C44 -44.9(13) 2_666 . . . ?
Ti1 Ti5 O17 C37 70.9(18) 2_666 . . . ?
Ti1 O10 C17 O9 6.6(10) 2_666 . . . ?
Ti1 O10 C17 C18 -175.4(3) 2_666 . . . ?
Ti1 O12 C9 O11 9.7(11) 2_666 . . . ?
Ti1 O12 C9 C10 -169.8(4) 2_666 . . . ?
Ti1 O13 C25 C26 154.5(12) . . . . ?
Ti1 O13 C25 C27A -105.2(14) . . . . ?
Ti1 O13 C26A C27 -7(4) . . . . ?
Ti1 O13 C26A C49 85(3) . . . . ?
Ti2 Ti3 O16 C35 149(5) 2_666 . . . ?
Ti2 Ti3 O16 C46 -92.3(12) 2_666 . . . ?
Ti2 Ti5 O17 C37 -88.9(18) 2_666 . . . ?
Ti2 O8 C1 O7 6.7(11) 2_666 . . . ?
Ti2 O8 C1 C2 -175.7(4) 2_666 . . . ?
Ti2 O14 C28 C30 29(6) . . . . ?
Ti2 O14 C28 C61 -107(5) . . . . ?
Ti2 O14 C29 C32 -76(2) . . . . ?
Ti2 O14 C29 C45 167.6(17) . . . . ?
Ti2 O18 C40 N1 -175.6(7) . . . . ?
Ti3 Ti2 O1 Ti1 -94.2(6) 2_666 . . . ?
Ti3 Ti2 O1 Ti5 40.96(13) 2_666 . . 2_666 ?
Ti3 Ti2 O3 Ti4 -169.8(7) 2_666 . . . ?
Ti3 Ti2 O14 C28 -143(5) 2_666 . . . ?
Ti3 Ti2 O14 C29 -163.2(14) 2_666 . . . ?
Ti3 Ti4 O15 C43 18(4) 2_666 . . . ?
Ti3 Ti4 O15 C44 98.5(12) 2_666 . . . ?
Ti3 O7 C1 O8 -3.6(11) . . . . ?
Ti3 O7 C1 C2 178.8(4) . . . . ?
Ti3 O16 C35 C34 120(5) . . . . ?
Ti3 O16 C35 C36 -133(5) . . . . ?
Ti3 O16 C46 C48 137.9(14) . . . . ?
Ti3 O16 C46 C47 -82.1(19) . . . . ?
Ti4 Ti1 O1 Ti2 93.6(6) 2_666 . . . ?
Ti4 Ti1 O1 Ti5 -41.93(12) 2_666 . . 2_666 ?
Ti4 Ti1 O31 Ti3 172.6(7) 2_666 . . . ?
Ti4 Ti1 O13 C25 107.3(11) 2_666 . . . ?
Ti4 Ti1 O13 C26A 81(3) 2_666 . . . ?
Ti4 Ti3 O16 C35 2(5) 2_666 . . . ?
Ti4 Ti3 O16 C46 120.3(12) 2_666 . . . ?
Ti4 O9 C17 O10 -15.3(10) . . . . ?
Ti4 O9 C17 C18 166.6(3) . . . . ?
Ti4 O15 C43 C33 23(5) . . . . ?
Ti4 O15 C43 C31A 162(4) . . . . ?
Ti4 O15 C44 C31 154.5(11) . . . . ?
Ti4 O15 C44 C33A -96(2) . . . . ?
Ti5 Ti1 O1 Ti2 135.6(6) 2_666 . . . ?
Ti5 Ti1 O31 Ti3 -148.0(6) 2_666 . . . ?
Ti5 Ti1 O31 Ti4 39.38(14) 2_666 . . 2_666 ?
Ti5 Ti1 O13 C25 -117.0(11) 2_666 . . . ?
Ti5 Ti1 O13 C26A -144(3) 2_666 . . . ?
Ti5 Ti2 O1 Ti1 -135.2(6) 2_666 . . . ?
Ti5 Ti2 O3 Ti3 -39.39(14) 2_666 . . 2_666 ?
Ti5 Ti2 O3 Ti4 150.8(6) 2_666 . . . ?
Ti5 Ti2 O14 C28 99(5) 2_666 . . . ?
Ti5 Ti2 O14 C29 78.4(15) 2_666 . . . ?
Ti5 O11 C9 O12 2.9(11) . . . . ?
Ti5 O11 C9 C10 -177.6(4) . . . . ?
Ti5 O17 C37 C38 76(2) . . . . ?
Ti5 O17 C37 C39 -69(2) . . . . ?
O1 Ti1 O31 Ti3 -103.7(6) . . . . ?
O1 Ti1 O31 Ti4 83.66(18) . . . 2_666 ?
O1 Ti1 O13 C25 -135.2(11) . . . . ?
O1 Ti1 O13 C26A -162(3) . . . . ?
O1 Ti2 O3 Ti3 -82.03(19) . . . 2_666 ?
O1 Ti2 O3 Ti4 108.2(6) . . . . ?
O1 Ti2 O14 C28 110(5) . . . . ?
O1 Ti2 O14 C29 89.8(15) . . . . ?
O1 Ti5 O17 C37 -20(2) 2_666 . . . ?
O31 Ti1 O1 Ti2 50.1(6) . . . . ?
O31 Ti1 O1 Ti5 -85.43(18) . . . 2_666 ?
O31 Ti1 O13 C25 123.1(11) . . . . ?
O31 Ti1 O13 C26A 97(3) . . . . ?
O31 Ti3 O16 C35 -13(5) . . . . ?
O31 Ti3 O16 C46 105.4(12) . . . . ?
O31 Ti4 O15 C43 -42(4) 2_666 . . . ?
O31 Ti4 O15 C44 38.7(15) 2_666 . . . ?
O3 Ti2 O1 Ti1 -52.2(6) . . . . ?
O3 Ti2 O1 Ti5 83.02(18) . . . 2_666 ?
O3 Ti2 O14 C28 -150(5) . . . . ?
O3 Ti2 O14 C29 -170.5(15) . . . . ?
O3 Ti3 O16 C35 64(5) 2_666 . . . ?
O3 Ti3 O16 C46 -177.7(13) 2_666 . . . ?
O3 Ti4 O15 C43 34(4) . . . . ?
O3 Ti4 O15 C44 115.1(12) . . . . ?
O4 Ti2 O1 Ti1 -133.5(6) 2_666 . . . ?
O4 Ti2 O1 Ti5 1.64(15) 2_666 . . 2_666 ?
O4 Ti2 O3 Ti3 -2.77(17) 2_666 . . 2_666 ?
O4 Ti2 O3 Ti4 -172.5(6) 2_666 . . . ?
O4 Ti3 O16 C35 164(5) . . . . ?
O4 Ti3 O16 C46 -77.0(12) . . . . ?
O4 Ti5 O17 C37 -105.4(17) . . . . ?
O5 Ti1 O1 Ti2 132.2(6) 2_666 . . . ?
O5 Ti1 O1 Ti5 -3.36(15) 2_666 . . 2_666 ?
O5 Ti1 O31 Ti3 174.5(7) 2_666 . . . ?
O5 Ti1 O31 Ti4 1.87(17) 2_666 . . 2_666 ?
O5 Ti1 O13 C25 -6.1(16) 2_666 . . . ?
O5 Ti1 O13 C26A -33(3) 2_666 . . . ?
O5 Ti4 O15 C43 -143(4) . . . . ?
O5 Ti4 O15 C44 -61.9(12) . . . . ?
O5 Ti5 O17 C37 90.2(17) . . . . ?
O6 Ti3 O16 C35 -114(5) . . . . ?
O6 Ti3 O16 C46 4.5(12) . . . . ?
O6 Ti4 O15 C43 135(4) . . . . ?
O6 Ti4 O15 C44 -144.0(12) . . . . ?
O6 Ti5 O17 C37 172.2(17) . . . . ?
O7 Ti3 O16 C35 82(5) . . . . ?
O7 Ti3 O16 C46 -159.7(12) . . . . ?
O7 C1 C2 C3 3.2(11) . . . . ?
O7 C1 C2 C7 -175.8(7) . . . . ?
O8 Ti2 O1 Ti1 -143.4(6) 2_666 . . . ?
O8 Ti2 O1 Ti5 -8.2(7) 2_666 . . 2_666 ?
O8 Ti2 O3 Ti3 80.89(19) 2_666 . . 2_666 ?
O8 Ti2 O3 Ti4 -88.9(6) 2_666 . . . ?
O8 Ti2 O14 C28 -65(5) 2_666 . . . ?
O8 Ti2 O14 C29 -85.0(15) 2_666 . . . ?
O8 C1 C2 C3 -174.6(7) . . . . ?
O8 C1 C2 C7 6.4(11) . . . . ?
O9 Ti4 O15 C43 -62(4) . . . . ?
O9 Ti4 O15 C44 18.7(12) . . . . ?
O9 C17 C18 C19 -11.8(7) . . . . ?
O9 C17 C18 C24 171.3(4) . . . . ?
O10 Ti1 O1 Ti2 153.7(5) 2_666 . . . ?
O10 Ti1 O1 Ti5 18.1(6) 2_666 . . 2_666 ?
O10 Ti1 O31 Ti3 93.5(6) 2_666 . . . ?
O10 Ti1 O31 Ti4 -79.06(18) 2_666 . . 2_666 ?
O10 Ti1 O13 C25 35.6(11) 2_666 . . . ?
O10 Ti1 O13 C26A 9(3) 2_666 . . . ?
O10 C17 C18 C19 170.0(5) . . . . ?
O10 C17 C18 C24 -6.9(7) . . . . ?
O11 Ti5 O17 C37 2.1(17) . . . . ?
O11 C9 C10 C11 10.3(10) . . . . ?
O11 C9 C10 C15 -167.8(8) . . . . ?
O12 Ti1 O1 Ti2 -144.7(6) 2_666 . . . ?
O12 Ti1 O1 Ti5 79.76(18) 2_666 . . 2_666 ?
O12 Ti1 O31 Ti3 162.4(6) 2_666 . . . ?
O12 Ti1 O31 Ti4 -10.2(8) 2_666 . . 2_666 ?
O12 Ti1 O13 C25 -51.4(11) 2_666 . . . ?
O12 Ti1 O13 C26A -78(3) 2_666 . . . ?
O12 C9 C10 C11 -170.2(7) . . . . ?
O12 C9 C10 C15 11.7(10) . . . . ?
O13 Ti1 O1 Ti2 -58.1(6) . . . . ?
O13 Ti1 O1 Ti5 166.35(19) . . . 2_666 ?
O13 Ti1 O31 Ti3 4.7(7) . . . . ?
O13 Ti1 O31 Ti4 -167.9(2) . . . 2_666 ?
O14 Ti2 O1 Ti1 54.7(6) . . . . ?
O14 Ti2 O1 Ti5 -170.1(2) . . . 2_666 ?
O14 Ti2 O3 Ti3 174.1(2) . . . 2_666 ?
O14 Ti2 O3 Ti4 4.4(6) . . . . ?
O18 Ti2 O1 Ti1 142.8(6) . . . . ?
O18 Ti2 O1 Ti5 -82.1(2) . . . 2_666 ?
O18 Ti2 O3 Ti3 37.6(8) . . . 2_666 ?
O18 Ti2 O3 Ti4 -132.2(7) . . . . ?
O18 Ti2 O14 C28 18(5) . . . . ?
O18 Ti2 O14 C29 -2.3(15) . . . . ?
O21 N3 C6 C5 60.3(18) . . . . ?
O21 N3 C6 C7 -120.4(15) . . . . ?
O22 N3 C6 C5 -118.0(17) . . . . ?
O22 N3 C6 C7 61.3(18) . . . . ?
O23 N4 C12 C11 124.2(10) . . . . ?
O23 N4 C12 C13 -57.0(14) . . . . ?
O24 N4 C12 C11 -48.5(15) . . . . ?
O24 N4 C12 C13 130.3(11) . . . . ?
O25 N5 C14 C13 -140.8(10) . . . . ?
O25 N5 C14 C15 39.1(14) . . . . ?
O26 N5 C14 C13 43.5(15) . . . . ?
O26 N5 C14 C15 -136.5(11) . . . . ?
O27 N6 C23 C21 -130.1(9) . . . . ?
O27 N6 C23 C24 52.7(11) . . . . ?
O28 N6 C23 C21 48.1(13) . . . . ?
O28 N6 C23 C24 -129.1(11) . . . . ?
O29 N7 C20 C21 -143.5(11) . . . . ?
O29 N7 C20 C19 38.9(13) . . . . ?
O30 N7 C20 C21 41.3(13) . . . . ?
O30 N7 C20 C19 -136.3(11) . . . . ?
N3 C6 C7 C2 178.7(9) . . . . ?
N4 C12 C13 C14 177.7(9) . . . . ?
N4 C12 C13 C16 -4.0(14) . . . . ?
N5 C14 C15 C10 179.5(8) . . . . ?
N7 C20 C19 C18 177.7(6) . . . . ?
C1 C2 C3 C4 -178.9(7) . . . . ?
C1 C2 C7 C6 179.2(9) . . . . ?
C2 C3 C4 C5 1.5(13) . . . . ?
C2 C3 C4 N8 -179.7(8) . . . . ?
C3 C2 C7 C6 0.2(14) . . . . ?
C3 C4 C5 C6 -3.2(15) . . . . ?
C3 C4 C5 C8 177.3(9) . . . . ?
C3 C4 N8 O19 -131.5(12) . . . . ?
C3 C4 N8 O20 65.0(16) . . . . ?
C3 C4 N8 O2 -37.1(15) . . . . ?
C3 C4 N8 O32 132.8(18) . . . . ?
C4 C5 C6 N3 -177.3(10) . . . . ?
C4 C5 C6 C7 3.4(16) . . . . ?
C5 C4 N8 O19 47.3(15) . . . . ?
C5 C4 N8 O20 -116.1(16) . . . . ?
C5 C4 N8 O2 141.8(13) . . . . ?
C5 C4 N8 O32 -48(2) . . . . ?
C5 C6 C7 C2 -2.0(17) . . . . ?
C7 C2 C3 C4 0.1(13) . . . . ?
C8 C5 C6 N3 2.2(18) . . . . ?
C8 C5 C6 C7 -177.1(10) . . . . ?
C9 C10 C11 C12 180.0(7) . . . . ?
C9 C10 C15 C14 178.5(7) . . . . ?
C10 C11 C12 N4 -177.6(9) . . . . ?
C10 C11 C12 C13 3.6(13) . . . . ?
C11 C10 C15 C14 0.4(12) . . . . ?
C11 C12 C13 C14 -3.5(13) . . . . ?
C11 C12 C13 C16 174.8(8) . . . . ?
C12 C13 C14 N5 -178.0(9) . . . . ?
C12 C13 C14 C15 2.0(12) . . . . ?
C13 C14 C15 C10 -0.6(12) . . . . ?
C15 C10 C11 C12 -1.9(12) . . . . ?
C16 C13 C14 N5 3.6(13) . . . . ?
C16 C13 C14 C15 -176.4(8) . . . . ?
C17 C18 C24 C23 176.9(4) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C21 C23 N6 -177.1(7) . . . . ?
C20 C21 C23 C24 0.0 . . . . ?
C20 C19 C18 C17 -176.8(5) . . . . ?
C20 C19 C18 C24 0.0 . . . . ?
C19 C18 C24 C23 0.0 . . . . ?
C18 C24 C23 N6 177.3(6) . . . . ?
C18 C24 C23 C21 0.0 . . . . ?
C23 C21 C20 N7 -177.5(6) . . . . ?
C23 C21 C20 C19 0.0 . . . . ?
C22 C21 C20 N7 4.6(7) . . . . ?
C22 C21 C20 C19 -177.8(5) . . . . ?
C22 C21 C23 N6 0.7(8) . . . . ?
C22 C21 C23 C24 177.8(6) . . . . ?
C41 N1 C40 O18 -178.9(11) . . . . ?
C42 N1 C40 O18 3.1(17) . . . . ?
N8 C4 C5 C6 178.0(9) . . . . ?
N8 C4 C5 C8 -1.5(15) . . . . ?
O33 N3 C6 C5 17(2) . . . . ?
O33 N3 C6 C7 -164.1(18) . . . . ?
O34 N3 C6 C5 -159.6(17) . . . . ?
O34 N3 C6 C7 20(2) . . . . ?
O36 N6 C23 C21 148.4(19) . . . . ?
O36 N6 C23 C24 -29(2) . . . . ?
O35 N6 C23 C21 -28.9(19) . . . . ?
O35 N6 C23 C24 153.9(17) . . . . ?
O37 N7 C20 C21 -82.6(16) . . . . ?
O37 N7 C20 C19 99.8(16) . . . . ?
O38 N7 C20 C21 93.6(15) . . . . ?
O38 N7 C20 C19 -84.0(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.816 -0.104 -0.604 840.5 143.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
