# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_PTC-67
_database_code_depnum_ccdc_archive 'CCDC 1973835'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_audit_creation_date             2020-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H126 N4 O29 Ti8'
_chemical_formula_sum            'C67 H126 N4 O29 Ti8'
_chemical_formula_weight         1834.70
_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   18.9555(7)
_cell_length_b                   12.7596(6)
_cell_length_c                   19.0307(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.243(4)
_cell_angle_gamma                90
_cell_volume                     4601.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8140
_cell_measurement_theta_min      3.5990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18843
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.400
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6236
_reflns_number_total             8088
_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       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.418
_refine_diff_density_min         -1.976
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8088
_refine_ls_number_restraints     453
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0946
_refine_ls_restrained_S_all      1.107
_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)+(0.1810P)²+12.7760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2823
_refine_ls_wR_factor_ref         0.3003
_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
 C27-C29
 1.52 with sigma of 0.01
 C30-C31
 1.52 with sigma of 0.01
3. Rigid bond restraints
 O2, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Ti1, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 Ti4, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Ti4, O13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C10 \\sim O2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C30 \\sim C31 \\sim C32 \\sim O11: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C18 \\sim C17 \\sim C1 \\sim C23 \\sim C3 \\sim C19 \\sim C22 \\sim C20 \\sim
C2 \\sim C21 \\sim C14 \\sim C4 \\sim C11 \\sim C15 \\sim C30 \\sim C13 \\sim
C5 \\sim C12 \\sim C16 \\sim C24 \\sim C28 \\sim C32 \\sim C10 \\sim C27 \\sim
C7 \\sim C26 \\sim C6 \\sim C31 \\sim C9 \\sim C8 \\sim C25 \\sim C29: within
3.8A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) = Uanis(C26) = Uanis(C25)
Uanis(O13) = Uanis(C24)
Uanis(C8) = Uanis(C10) = Uanis(C9)
Uanis(O2) = Uanis(C8)
Uanis(C27) = Uanis(C28) = Uanis(C29)
Uanis(O14) = Uanis(C27)
Uanis(C30) = Uanis(C31)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C11(H11), C30(H30), C5(H5), C24(H24), C27(H27), C8(H8)
5.b Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C),
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C26(H26A,H26B,H26C), C6(H6A,H6B,
 H6C), C31(H31A,H31B,H31C), C9(H9A,H9B,H9C), C25(H25A,H25B,H25C), C29(H29A,H29B,
 H29C)
5.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C22(H22), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_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
Ti3 Ti 0.62327(5) 0.26053(8) 0.31553(5) 0.0318(3) Uani 1 1 d . U . . .
Ti2 Ti 0.80409(5) 0.16107(8) 0.30944(5) 0.0345(3) Uani 1 1 d . U . . .
Ti1 Ti 0.98376(6) 0.27768(9) 0.31233(6) 0.0417(3) Uani 1 1 d . U . . .
Ti4 Ti 0.46371(6) 0.40892(9) 0.31470(6) 0.0427(3) Uani 1 1 d . U . . .
O7 O 0.6660(2) 0.3902(3) 0.2649(2) 0.0384(9) Uani 1 1 d . U . . .
O4 O 0.7973(2) 0.1676(3) 0.21018(19) 0.0344(9) Uani 1 1 d . U . . .
O10 O 0.5291(2) 0.3047(3) 0.2911(2) 0.0387(9) Uani 1 1 d . U . . .
O3 O 0.8931(2) 0.2141(3) 0.2913(2) 0.0396(9) Uani 1 1 d . U . . .
O6 O 0.7790(2) 0.2508(4) 0.3870(2) 0.0447(10) Uani 1 1 d . U . . .
O9 O 0.5940(2) 0.1601(3) 0.3746(2) 0.0443(10) Uani 1 1 d . U . . .
O8 O 0.5821(2) 0.4195(4) 0.1822(2) 0.0492(11) Uani 1 1 d . U . . .
O12 O 0.5329(2) 0.4329(4) 0.3909(2) 0.0515(11) Uani 1 1 d . U . . .
O00D O 0.8170(3) 0.0333(4) 0.3423(3) 0.0597(13) Uani 1 1 d . U . . .
O11 O 0.4402(2) 0.3823(4) 0.2136(2) 0.0545(12) Uani 1 1 d . U . . .
N00F N 0.7145(3) 0.2955(4) 0.3912(2) 0.0369(11) Uani 1 1 d . U . . .
O14 O 0.3923(3) 0.3517(6) 0.3588(4) 0.0960(13) Uani 1 1 d . U . . .
O1 O 0.9856(3) 0.2831(5) 0.4058(2) 0.0639(14) Uani 1 1 d . U . . .
O2 O 1.0384(4) 0.1638(6) 0.3042(5) 0.1086(14) Uani 1 1 d . U . . .
N00J N 0.5955(3) 0.3801(4) 0.3954(2) 0.0395(11) Uani 1 1 d . U . . .
O13 O 0.4496(4) 0.5493(5) 0.3106(4) 0.1019(13) Uani 1 1 d . U . . .
C18 C 0.6873(3) 0.5147(5) 0.1763(3) 0.0422(10) Uani 1 1 d . U . . .
C17 C 0.6414(3) 0.4368(5) 0.2104(3) 0.0421(10) Uani 1 1 d . U . . .
C1 C 0.7030(3) 0.3465(5) 0.4479(3) 0.0448(12) Uani 1 1 d . U . . .
C23 C 0.7442(3) 0.5643(5) 0.2109(3) 0.0415(10) Uani 1 1 d . U . . .
C3 C 0.6344(3) 0.3993(5) 0.4488(3) 0.0438(12) Uani 1 1 d . U . . .
C19 C 0.6746(4) 0.5362(5) 0.1059(3) 0.0475(10) Uani 1 1 d . U . . .
H19 H 0.635867 0.505738 0.083074 0.057 Uiso 1 1 calc R . . . .
C22 C 0.7877(3) 0.6288(5) 0.1732(3) 0.0461(10) Uani 1 1 d . U . . .
H22 H 0.825789 0.661249 0.195855 0.055 Uiso 1 1 calc R . . . .
C20 C 0.7178(4) 0.6011(5) 0.0692(4) 0.0493(10) Uani 1 1 d . U . . .
H20 H 0.708295 0.614889 0.021922 0.059 Uiso 1 1 calc R . . . .
C2 C 0.7552(4) 0.3503(7) 0.5081(4) 0.0587(16) Uani 1 1 d . U . . .
H2A H 0.736511 0.392271 0.545232 0.088 Uiso 1 1 calc R . . . .
H2B H 0.763862 0.280510 0.525111 0.088 Uiso 1 1 calc R . . . .
H2C H 0.798519 0.380453 0.492626 0.088 Uiso 1 1 calc R . . . .
C21 C 0.7755(4) 0.6460(5) 0.1028(3) 0.0496(11) Uani 1 1 d . U . . .
H21 H 0.806202 0.687905 0.077664 0.060 Uiso 1 1 calc R . . . .
C14 C 0.6217(5) 0.0753(7) 0.4124(5) 0.075(2) Uani 1 1 d . U . . .
H14 H 0.672506 0.072399 0.404316 0.090 Uiso 1 1 calc R . . . .
C4 C 0.6145(4) 0.4733(7) 0.5060(4) 0.0624(17) Uani 1 1 d . U . . .
H4A H 0.651678 0.475849 0.541049 0.094 Uiso 1 1 calc R . . . .
H4B H 0.607204 0.542033 0.486653 0.094 Uiso 1 1 calc R . . . .
H4C H 0.571808 0.449557 0.527108 0.094 Uiso 1 1 calc R . . . .
C11 C 0.8199(9) -0.0662(8) 0.3663(6) 0.118(3) Uani 1 1 d . U . . .
H11 H 0.769509 -0.079417 0.357627 0.142 Uiso 1 1 calc R . . . .
C15 C 0.6114(6) 0.0891(8) 0.4880(5) 0.090(2) Uani 1 1 d . U . . .
H15A H 0.630805 0.029948 0.512881 0.134 Uiso 1 1 calc R . . . .
H15B H 0.634780 0.151865 0.503573 0.134 Uiso 1 1 calc R . . . .
H15C H 0.561868 0.094328 0.496899 0.134 Uiso 1 1 calc R . . . .
C30 C 0.3849(5) 0.4216(11) 0.1696(7) 0.112(2) Uani 1 1 d D U . . .
H30 H 0.380413 0.363843 0.135852 0.134 Uiso 1 1 calc R . . . .
C13 C 0.8155(9) -0.0764(9) 0.4404(6) 0.122(3) Uani 1 1 d . U . . .
H13A H 0.817906 -0.149162 0.452999 0.183 Uiso 1 1 calc R . . . .
H13B H 0.854010 -0.039415 0.462656 0.183 Uiso 1 1 calc R . . . .
H13C H 0.771637 -0.047454 0.455561 0.183 Uiso 1 1 calc R . . . .
C5 C 0.9681(8) 0.2864(14) 0.4747(5) 0.125(4) Uani 1 1 d . U . . .
H5 H 0.932231 0.341428 0.477255 0.151 Uiso 1 1 calc R . . . .
C12 C 0.8414(8) -0.1449(9) 0.3222(7) 0.120(3) Uani 1 1 d . U . . .
H12A H 0.840663 -0.210659 0.346713 0.180 Uiso 1 1 calc R . . . .
H12B H 0.810186 -0.148305 0.281891 0.180 Uiso 1 1 calc R . . . .
H12C H 0.888536 -0.130729 0.307237 0.180 Uiso 1 1 calc R . . . .
C16 C 0.5895(7) -0.0235(8) 0.3850(6) 0.104(3) Uani 1 1 d . U . . .
H16A H 0.608486 -0.081973 0.410909 0.155 Uiso 1 1 calc R . . . .
H16B H 0.539318 -0.020905 0.390308 0.155 Uiso 1 1 calc R . . . .
H16C H 0.600101 -0.031220 0.336175 0.155 Uiso 1 1 calc R . . . .
C24 C 0.5002(7) 0.6334(8) 0.3100(7) 0.1019(13) Uani 1 1 d . U . . .
H24 H 0.545105 0.599050 0.322242 0.122 Uiso 1 1 calc R . . . .
C28 C 0.4230(5) 0.2298(9) 0.4485(6) 0.0960(13) Uani 1 1 d . U . . .
H28A H 0.409517 0.162432 0.466235 0.144 Uiso 1 1 calc R . . . .
H28B H 0.471206 0.227410 0.434190 0.144 Uiso 1 1 calc R . . . .
H28C H 0.418009 0.281595 0.484613 0.144 Uiso 1 1 calc R . . . .
C32 C 0.4041(7) 0.5047(10) 0.1235(7) 0.115(3) Uani 1 1 d . U . . .
H32A H 0.363586 0.526056 0.095951 0.173 Uiso 1 1 calc R . . . .
H32B H 0.421426 0.563057 0.150613 0.173 Uiso 1 1 calc R . . . .
H32C H 0.440340 0.480799 0.092803 0.173 Uiso 1 1 calc R . . . .
C10 C 1.0349(6) -0.0163(9) 0.2966(7) 0.1086(14) Uani 1 1 d . U . . .
H10A H 1.051962 -0.078865 0.319243 0.163 Uiso 1 1 calc R . . . .
H10B H 0.984239 -0.016035 0.296258 0.163 Uiso 1 1 calc R . . . .
H10C H 1.051034 -0.014363 0.249118 0.163 Uiso 1 1 calc R . . . .
C27 C 0.3785(5) 0.2565(9) 0.3894(6) 0.0960(13) Uani 1 1 d D U . . .
H27 H 0.340096 0.283280 0.418025 0.115 Uiso 1 1 calc R . . . .
C7 C 0.9319(8) 0.1907(14) 0.4962(6) 0.135(4) Uani 1 1 d . U . . .
H7A H 0.920354 0.195600 0.544972 0.203 Uiso 1 1 calc R . . . .
H7B H 0.889361 0.182252 0.468453 0.203 Uiso 1 1 calc R . . . .
H7C H 0.962135 0.131394 0.489293 0.203 Uiso 1 1 calc R . . . .
C26 C 0.5119(7) 0.6776(8) 0.2462(6) 0.1019(13) Uani 1 1 d . U . . .
H26A H 0.518276 0.623374 0.211933 0.153 Uiso 1 1 calc R . . . .
H26B H 0.472137 0.720097 0.232599 0.153 Uiso 1 1 calc R . . . .
H26C H 0.553520 0.720345 0.249121 0.153 Uiso 1 1 calc R . . . .
C6 C 1.0224(8) 0.3192(14) 0.5219(6) 0.137(4) Uani 1 1 d . U . . .
H6A H 1.005137 0.318955 0.568947 0.205 Uiso 1 1 calc R . . . .
H6B H 1.061755 0.272176 0.518953 0.205 Uiso 1 1 calc R . . . .
H6C H 1.037143 0.388770 0.509815 0.205 Uiso 1 1 calc R . . . .
C31 C 0.3157(5) 0.4150(11) 0.2027(6) 0.112(2) Uani 1 1 d D U . . .
H31A H 0.280085 0.442279 0.171167 0.167 Uiso 1 1 calc R . . . .
H31B H 0.305367 0.343097 0.213306 0.167 Uiso 1 1 calc R . . . .
H31C H 0.316580 0.455190 0.245373 0.167 Uiso 1 1 calc R . . . .
C9 C 1.1303(6) 0.0661(9) 0.3527(7) 0.1086(14) Uani 1 1 d . U . . .
H9A H 1.139779 -0.001574 0.372827 0.163 Uiso 1 1 calc R . . . .
H9B H 1.158687 0.075679 0.312011 0.163 Uiso 1 1 calc R . . . .
H9C H 1.141511 0.119525 0.386667 0.163 Uiso 1 1 calc R . . . .
C8 C 1.0607(6) 0.0728(9) 0.3336(8) 0.1086(14) Uani 1 1 d . U . . .
H8 H 1.036171 0.070108 0.378423 0.130 Uiso 1 1 calc R . . . .
C25 C 0.4899(7) 0.7034(8) 0.3656(7) 0.1019(13) Uani 1 1 d . U . . .
H25A H 0.482196 0.664760 0.408059 0.153 Uiso 1 1 calc R . . . .
H25B H 0.530961 0.746874 0.371743 0.153 Uiso 1 1 calc R . . . .
H25C H 0.449578 0.746626 0.355220 0.153 Uiso 1 1 calc R . . . .
C29 C 0.3319(5) 0.1858(9) 0.3464(5) 0.0960(13) Uani 1 1 d D U . . .
H29A H 0.324950 0.121344 0.371390 0.144 Uiso 1 1 calc R . . . .
H29B H 0.287193 0.219210 0.337915 0.144 Uiso 1 1 calc R . . . .
H29C H 0.353735 0.171309 0.302428 0.144 Uiso 1 1 calc R . . . .


_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
Ti3 Ti2 3.0504(14) 2_655 ?
Ti3 Ti1 3.1418(14) 2_655 ?
Ti3 O7 2.087(4) . ?
Ti3 O4 1.987(4) 2_655 ?
Ti3 O10 1.920(4) . ?
Ti3 O3 2.135(4) 2_655 ?
Ti3 O9 1.800(4) . ?
Ti3 N00F 2.271(5) . ?
Ti3 N00J 2.225(5) . ?
Ti2 Ti2 3.020(2) 2_655 ?
Ti2 O4 1.892(4) . ?
Ti2 O4 1.951(4) 2_655 ?
Ti2 O3 1.857(4) . ?
Ti2 O6 1.936(4) . ?
Ti2 O00D 1.762(5) . ?
Ti1 Ti4 3.1216(16) 2_655 ?
Ti1 O10 2.008(4) 2_655 ?
Ti1 O3 1.934(4) . ?
Ti1 O8 2.203(5) 2_655 ?
Ti1 O11 2.033(5) 2_655 ?
Ti1 O1 1.779(5) . ?
Ti1 O2 1.792(7) . ?
Ti4 O10 1.879(4) . ?
Ti4 O12 1.958(5) . ?
Ti4 O11 1.995(5) . ?
Ti4 O14 1.766(6) . ?
Ti4 O13 1.813(7) . ?
O7 C17 1.276(7) . ?
O6 N00F 1.352(6) . ?
O9 C14 1.395(9) . ?
O8 C17 1.254(7) . ?
O12 N00J 1.366(7) . ?
O00D C11 1.349(11) . ?
O11 C30 1.419(11) . ?
N00F C1 1.283(8) . ?
O14 C27 1.374(11) . ?
O1 C5 1.361(12) . ?
O2 C8 1.354(13) . ?
N00J C3 1.267(8) . ?
O13 C24 1.439(13) . ?
C18 C17 1.479(9) . ?
C18 C23 1.401(9) . ?
C18 C19 1.384(9) . ?
C1 C3 1.464(9) . ?
C1 C2 1.498(9) . ?
C23 C23 1.502(12) 2_655 ?
C23 C22 1.377(9) . ?
C3 C4 1.497(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(9) . ?
C22 H22 0.9300 . ?
C22 C21 1.373(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C21 H21 0.9300 . ?
C14 H14 0.9800 . ?
C14 C15 1.467(13) . ?
C14 C16 1.489(14) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C13 1.420(15) . ?
C11 C12 1.376(15) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C30 H30 0.9800 . ?
C30 C32 1.430(16) . ?
C30 C31 1.468(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C5 H5 0.9800 . ?
C5 C7 1.464(19) . ?
C5 C6 1.414(16) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C26 1.361(15) . ?
C24 C25 1.403(16) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C27 1.432(14) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C8 1.419(16) . ?
C27 H27 0.9800 . ?
C27 C29 1.493(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C8 1.365(15) . ?
C8 H8 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
Ti2 Ti3 Ti1 73.73(4) 2_655 2_655 ?
O7 Ti3 Ti2 77.51(12) . 2_655 ?
O7 Ti3 Ti1 80.67(11) . 2_655 ?
O7 Ti3 O3 80.23(16) . 2_655 ?
O7 Ti3 N00F 80.74(16) . . ?
O7 Ti3 N00J 82.63(18) . . ?
O4 Ti3 Ti2 37.07(11) 2_655 2_655 ?
O4 Ti3 Ti1 109.33(11) 2_655 2_655 ?
O4 Ti3 O7 93.19(16) 2_655 . ?
O4 Ti3 O3 72.24(16) 2_655 2_655 ?
O4 Ti3 N00F 72.67(17) 2_655 . ?
O4 Ti3 N00J 140.33(17) 2_655 . ?
O10 Ti3 Ti2 111.51(12) . 2_655 ?
O10 Ti3 Ti1 37.87(12) . 2_655 ?
O10 Ti3 O7 91.37(17) . . ?
O10 Ti3 O4 145.26(17) . 2_655 ?
O10 Ti3 O3 74.66(16) . 2_655 ?
O10 Ti3 N00F 141.96(18) . . ?
O10 Ti3 N00J 74.41(18) . . ?
O3 Ti3 Ti2 36.92(11) 2_655 2_655 ?
O3 Ti3 Ti1 37.17(11) 2_655 2_655 ?
O3 Ti3 N00F 138.75(17) 2_655 . ?
O3 Ti3 N00J 144.05(18) 2_655 . ?
O9 Ti3 Ti2 109.93(15) . 2_655 ?
O9 Ti3 Ti1 109.27(15) . 2_655 ?
O9 Ti3 O7 168.72(18) . . ?
O9 Ti3 O4 88.54(18) . 2_655 ?
O9 Ti3 O10 93.55(19) . . ?
O9 Ti3 O3 110.87(19) . 2_655 ?
O9 Ti3 N00F 89.17(19) . . ?
O9 Ti3 N00J 88.9(2) . . ?
N00F Ti3 Ti2 103.03(13) . 2_655 ?
N00F Ti3 Ti1 161.38(13) . 2_655 ?
N00J Ti3 Ti2 159.31(14) . 2_655 ?
N00J Ti3 Ti1 108.84(14) . 2_655 ?
N00J Ti3 N00F 67.71(18) . . ?
Ti2 Ti2 Ti3 74.13(4) 2_655 2_655 ?
O4 Ti2 Ti3 107.00(12) 2_655 2_655 ?
O4 Ti2 Ti3 39.26(12) . 2_655 ?
O4 Ti2 Ti2 38.90(12) . 2_655 ?
O4 Ti2 Ti2 37.52(11) 2_655 2_655 ?
O4 Ti2 O4 76.19(18) . 2_655 ?
O4 Ti2 O6 136.27(18) . . ?
O3 Ti2 Ti3 43.66(12) . 2_655 ?
O3 Ti2 Ti2 117.77(13) . 2_655 ?
O3 Ti2 O4 80.88(17) . . ?
O3 Ti2 O4 147.56(17) . 2_655 ?
O3 Ti2 O6 99.50(19) . . ?
O6 Ti2 Ti3 118.09(15) . 2_655 ?
O6 Ti2 Ti2 113.41(13) . 2_655 ?
O6 Ti2 O4 82.17(17) . 2_655 ?
O00D Ti2 Ti3 126.90(18) . 2_655 ?
O00D Ti2 Ti2 110.68(18) . 2_655 ?
O00D Ti2 O4 103.7(2) . 2_655 ?
O00D Ti2 O4 113.7(2) . . ?
O00D Ti2 O3 106.4(2) . . ?
O00D Ti2 O6 108.1(2) . . ?
Ti4 Ti1 Ti3 69.45(4) 2_655 2_655 ?
O10 Ti1 Ti3 35.93(11) 2_655 2_655 ?
O10 Ti1 Ti4 35.17(12) 2_655 2_655 ?
O10 Ti1 O8 81.30(17) 2_655 2_655 ?
O10 Ti1 O11 73.79(17) 2_655 2_655 ?
O3 Ti1 Ti3 41.84(12) . 2_655 ?
O3 Ti1 Ti4 111.23(13) . 2_655 ?
O3 Ti1 O10 77.38(17) . 2_655 ?
O3 Ti1 O8 81.51(17) . 2_655 ?
O3 Ti1 O11 148.94(19) . 2_655 ?
O8 Ti1 Ti3 74.72(11) 2_655 2_655 ?
O8 Ti1 Ti4 77.68(14) 2_655 2_655 ?
O11 Ti1 Ti3 107.88(13) 2_655 2_655 ?
O11 Ti1 Ti4 38.75(13) 2_655 2_655 ?
O11 Ti1 O8 83.0(2) 2_655 2_655 ?
O1 Ti1 Ti3 140.84(17) . 2_655 ?
O1 Ti1 Ti4 138.9(2) . 2_655 ?
O1 Ti1 O10 166.5(2) . 2_655 ?
O1 Ti1 O3 102.8(2) . . ?
O1 Ti1 O8 85.4(2) . 2_655 ?
O1 Ti1 O11 102.6(2) . 2_655 ?
O1 Ti1 O2 96.9(3) . . ?
O2 Ti1 Ti3 103.9(3) . 2_655 ?
O2 Ti1 Ti4 100.0(3) . 2_655 ?
O2 Ti1 O10 96.4(3) . 2_655 ?
O2 Ti1 O3 98.9(3) . . ?
O2 Ti1 O8 177.6(3) . 2_655 ?
O2 Ti1 O11 95.6(3) . 2_655 ?
O10 Ti4 Ti1 38.01(12) . 2_655 ?
O10 Ti4 O12 81.57(18) . . ?
O10 Ti4 O11 77.51(18) . . ?
O12 Ti4 Ti1 115.98(13) . 2_655 ?
O12 Ti4 O11 150.8(2) . . ?
O11 Ti4 Ti1 39.64(14) . 2_655 ?
O14 Ti4 Ti1 114.0(3) . 2_655 ?
O14 Ti4 O10 109.7(3) . . ?
O14 Ti4 O12 102.7(3) . . ?
O14 Ti4 O11 103.4(3) . . ?
O14 Ti4 O13 108.4(4) . . ?
O13 Ti4 Ti1 123.1(3) . 2_655 ?
O13 Ti4 O10 141.9(3) . . ?
O13 Ti4 O12 88.4(3) . . ?
O13 Ti4 O11 95.6(3) . . ?
C17 O7 Ti3 127.3(4) . . ?
Ti2 O4 Ti3 103.67(18) . 2_655 ?
Ti2 O4 Ti3 136.6(2) 2_655 2_655 ?
Ti2 O4 Ti2 103.59(18) . 2_655 ?
Ti3 O10 Ti1 106.20(18) . 2_655 ?
Ti4 O10 Ti3 139.9(2) . . ?
Ti4 O10 Ti1 106.81(19) . 2_655 ?
Ti2 O3 Ti3 99.42(18) . 2_655 ?
Ti2 O3 Ti1 157.1(2) . . ?
Ti1 O3 Ti3 100.99(18) . 2_655 ?
N00F O6 Ti2 122.1(3) . . ?
C14 O9 Ti3 139.1(5) . . ?
C17 O8 Ti1 128.9(4) . 2_655 ?
N00J O12 Ti4 122.4(3) . . ?
C11 O00D Ti2 174.2(8) . . ?
Ti4 O11 Ti1 101.61(19) . 2_655 ?
C30 O11 Ti1 127.4(7) . 2_655 ?
C30 O11 Ti4 130.9(7) . . ?
O6 N00F Ti3 123.9(3) . . ?
C1 N00F Ti3 119.4(4) . . ?
C1 N00F O6 115.7(5) . . ?
C27 O14 Ti4 136.2(7) . . ?
C5 O1 Ti1 164.8(7) . . ?
C8 O2 Ti1 146.6(9) . . ?
O12 N00J Ti3 120.9(3) . . ?
C3 N00J Ti3 122.5(4) . . ?
C3 N00J O12 116.4(5) . . ?
C24 O13 Ti4 129.8(7) . . ?
C23 C18 C17 123.5(6) . . ?
C19 C18 C17 117.7(6) . . ?
C19 C18 C23 118.7(6) . . ?
O7 C17 C18 117.5(5) . . ?
O8 C17 O7 125.0(6) . . ?
O8 C17 C18 117.4(5) . . ?
N00F C1 C3 114.2(5) . . ?
N00F C1 C2 122.6(6) . . ?
C3 C1 C2 123.2(6) . . ?
C18 C23 C23 124.1(6) . 2_655 ?
C22 C23 C18 119.3(6) . . ?
C22 C23 C23 116.0(6) . 2_655 ?
N00J C3 C1 113.8(5) . . ?
N00J C3 C4 123.6(6) . . ?
C1 C3 C4 122.5(6) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.5(6) . . ?
C20 C19 H19 119.3 . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.9(6) . . ?
C21 C22 H22 119.6 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(6) . . ?
C21 C20 H20 120.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O9 C14 H14 108.0 . . ?
O9 C14 C15 110.9(8) . . ?
O9 C14 C16 109.2(8) . . ?
C15 C14 H14 108.0 . . ?
C15 C14 C16 112.5(8) . . ?
C16 C14 H14 108.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O00D C11 H11 94.2 . . ?
O00D C11 C13 114.7(10) . . ?
O00D C11 C12 119.4(10) . . ?
C13 C11 H11 94.2 . . ?
C12 C11 H11 94.2 . . ?
C12 C11 C13 124.3(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O11 C30 H30 100.0 . . ?
O11 C30 C32 115.4(9) . . ?
O11 C30 C31 112.5(9) . . ?
C32 C30 H30 100.0 . . ?
C32 C30 C31 123.3(11) . . ?
C31 C30 H30 100.0 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C5 H5 104.7 . . ?
O1 C5 C7 111.7(12) . . ?
O1 C5 C6 115.6(11) . . ?
C7 C5 H5 104.7 . . ?
C6 C5 H5 104.7 . . ?
C6 C5 C7 114.2(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O13 C24 H24 103.9 . . ?
C26 C24 O13 115.9(11) . . ?
C26 C24 H24 103.9 . . ?
C26 C24 C25 115.9(10) . . ?
C25 C24 O13 111.4(11) . . ?
C25 C24 H24 103.9 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
O14 C27 C28 115.4(8) . . ?
O14 C27 H27 94.5 . . ?
O14 C27 C29 114.7(9) . . ?
C28 C27 H27 94.5 . . ?
C28 C27 C29 128.1(10) . . ?
C29 C27 H27 94.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
O2 C8 C10 112.4(11) . . ?
O2 C8 C9 117.1(12) . . ?
O2 C8 H8 103.9 . . ?
C10 C8 H8 103.9 . . ?
C9 C8 C10 113.8(11) . . ?
C9 C8 H8 103.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 . . ?

_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 0.250 0.810 0.250 261.8 9.8 ?
2 0.750 0.190 0.750 261.8 9.8 ?

_platon_squeeze_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 0.250 -0.181 0.250 339 14 ' '
2 0.750 0.181 0.750 339 14 ' '
3 0.028 0.034 0.561 10 0 ' '
4 0.472 0.034 0.939 10 0 ' '
5 0.177 0.245 0.451 11 0 ' '
6 0.323 0.245 0.049 11 0 ' '
7 0.677 0.755 0.951 11 0 ' '
8 0.823 0.755 0.549 11 0 ' '
9 0.528 0.966 0.061 10 0 ' '
10 0.972 0.966 0.439 10 0 ' '

_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_PTC-68A
_database_code_depnum_ccdc_archive 'CCDC 1973836'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_audit_creation_date             2020-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H110 N6 O30 Ti9'
_chemical_formula_sum            'C62 H110 N6 O30 Ti9'
_chemical_formula_weight         1850.65
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.686(2)
_cell_length_b                   25.029(4)
_cell_length_c                   25.781(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8831(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5204
_cell_measurement_theta_min      2.8584
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8166
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
?
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66134
_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         26.000
_diffrn_reflns_theta_min         2.859
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                16645
_reflns_number_total             17301
_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       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.263
_refine_diff_density_min         -2.140
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 7084 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.207(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         17301
_refine_ls_number_restraints     773
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.085
_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)+(0.0960P)²+14.3460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1669
_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. Rigid bond restraints
 C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00U, C02A
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0004
 C1, C02N
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0004
 O00W, C02D
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0004
 C3, C02D
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0004
 C02D, C02S
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0004
 C02A, C02W
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0004
 C02E, C02N
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0004
 Ti04, O011
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 Ti09, O00W
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 Ti05, O00T
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 Ti08, O00U
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0004
3. Uiso/Uaniso restraints and constraints
C01A \\sim C01B \\sim C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim
C01H \\sim C01I \\sim C01J \\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim
C01O \\sim C01P \\sim C01Q \\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim
C01V \\sim C01W \\sim C01X \\sim C01Y \\sim C01Z \\sim C020 \\sim C021 \\sim
C022 \\sim C023 \\sim C024 \\sim C025 \\sim C026 \\sim C027 \\sim C028 \\sim
C029 \\sim C02A \\sim C02B \\sim C02C \\sim C02D \\sim C02E \\sim C02F \\sim
C02G \\sim C02H \\sim C02I \\sim C02J \\sim C02K \\sim C02L \\sim C02M \\sim
C02N \\sim C02O \\sim C02P \\sim C02Q \\sim C02R \\sim C02S \\sim C02T \\sim
C02U \\sim C02V \\sim C02W \\sim C1 \\sim C3 \\sim C7: within 3.8A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C02L \\sim O00T \\sim C02U \\sim C02F: within 3.8A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C7) \\sim Ueq, Uanis(C02W) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Uanis(C7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C02A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C02N) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C02L) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C02D) \\sim Ueq, Uanis(C02S) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C02A) = Uanis(C7)
Uanis(O00T) = Uanis(C02L)
Uanis(O011) = Uanis(C02N)
Uanis(C02F) = Uanis(C02L)
Uanis(C02U) = Uanis(C02L) = Uanis(O00T) = Uanis(C02F)
4.a Ternary CH refined with riding coordinates:
 C01O(H01O), C01W(H01W), C021(H021), C024(H024), C026(H026), C027(H027),
 C028(H028), C02A(H02M), C02C(H02Q), C02D(H02R), C02N(H3AA)
4.b Aromatic/amide H refined with riding coordinates:
 C01K(H01K), C01N(H01N), C01Q(H01Q), C01R(H01R), C01U(H01U), C01V(H01V),
 C01Z(H01Z), C020(H020)
4.c Idealised Me refined as rotating group:
 C01P(H01A,H01B,H01C), C01S(H01D,H01E,H01F), C01T(H01G,H01H,H01I), C01X(H01J,
 H01L,H01M), C01Y(H01P,H01S,H01T), C022(H02A,H02B,H02C), C023(H02D,H02E,H02F),
 C025(H02G,H02H,H02I), C029(H02J,H02K,H02L), C02B(H02N,H02O,H02P), C02E(H02S,
 H02T,H02U), C02F(H02V,H02W,H02X), C02G(H02Y,H,HA), C02H(H02Z,HB,HC), C02I(H02,
 HD,HE), C02J(H0AA,HF,HG), C02K(H1AA,HH,HI), C02M(H2AA,HJ,HK), C02O(H4AA,HL,HM),
  C02P(H5AA,HN,HO), C02Q(H6AA,HP,HQ), C02R(H7AA,HR,HS), C02S(H8AA,HT,HU),
 C02T(H9AA,HV,HW), C02U(H0BA,HX,HY), C02V(H1BA,HZ,H3BA), C02W(H2BA,H4BA,H5BA),
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ti01 Ti 0.32034(8) 0.35432(4) 0.85328(4) 0.0292(2) Uani 1 1 d . . . . .
Ti02 Ti 0.34587(8) 0.40626(4) 0.74709(4) 0.0277(2) Uani 1 1 d . . . . .
Ti03 Ti 0.37641(8) 0.35367(4) 0.64096(4) 0.0283(2) Uani 1 1 d . . . . .
Ti04 Ti 0.55697(9) 0.39930(5) 0.80963(4) 0.0355(3) Uani 1 1 d . U . . .
Ti05 Ti 0.13810(9) 0.39089(5) 0.68298(5) 0.0369(3) Uani 1 1 d . U . . .
Ti06 Ti 0.57954(8) 0.39417(5) 0.67964(4) 0.0320(2) Uani 1 1 d . . . . .
Ti07 Ti 0.09577(9) 0.29322(5) 0.89468(5) 0.0378(3) Uani 1 1 d . . . . .
Ti08 Ti 0.60990(9) 0.30462(5) 0.59772(5) 0.0363(3) Uani 1 1 d . U . . .
Ti09 Ti 0.11170(9) 0.38374(5) 0.81240(5) 0.0355(3) Uani 1 1 d . U . . .
O00A O 0.4216(3) 0.37512(17) 0.79899(16) 0.0306(9) Uani 1 1 d . . . . .
O00B O 0.5160(3) 0.35874(18) 0.62226(16) 0.0327(9) Uani 1 1 d . . . . .
O00C O 0.1806(3) 0.35122(18) 0.86952(17) 0.0348(9) Uani 1 1 d . . . . .
O00D O 0.2741(3) 0.37122(17) 0.69517(16) 0.0312(9) Uani 1 1 d . . . . .
O00E O 0.4133(3) 0.29020(17) 0.68894(17) 0.0347(9) Uani 1 1 d . . . . .
O00F O 0.2463(3) 0.39909(18) 0.79766(17) 0.0337(9) Uani 1 1 d . . . . .
O00G O 0.3402(4) 0.4047(2) 0.59659(18) 0.0413(10) Uani 1 1 d . . . . .
O00H O 0.4426(3) 0.40339(18) 0.69454(16) 0.0327(9) Uani 1 1 d . . . . .
O00I O 0.6534(4) 0.3422(2) 0.54220(19) 0.0478(12) Uani 1 1 d . . . . .
O00J O 0.1475(4) 0.3329(2) 0.6335(2) 0.0484(12) Uani 1 1 d . . . . .
O00K O 0.3006(3) 0.28732(18) 0.80769(17) 0.0352(10) Uani 1 1 d . . . . .
O00L O 0.6051(3) 0.3774(2) 0.74840(18) 0.0396(10) Uani 1 1 d . . . . .
O00M O 0.6868(3) 0.3501(2) 0.64992(19) 0.0412(11) Uani 1 1 d . . . . .
O00N O 0.5666(4) 0.2653(2) 0.6694(2) 0.0507(13) Uani 1 1 d . . . . .
O00O O 0.5044(4) 0.47288(18) 0.7995(2) 0.0406(11) Uani 1 1 d . . . . .
O00P O 0.0839(3) 0.3705(2) 0.74318(19) 0.0431(11) Uani 1 1 d . . . . .
O00Q O 0.0475(4) 0.3296(2) 0.9497(2) 0.0504(13) Uani 1 1 d . . . . .
O00R O 0.1523(4) 0.2535(2) 0.8252(2) 0.0548(14) Uani 1 1 d . . . . .
O00S O 0.6169(4) 0.4599(2) 0.6652(2) 0.0524(13) Uani 1 1 d . . . . .
O00T O 0.0409(4) 0.4202(2) 0.6454(2) 0.0482(5) Uani 1 1 d . U . . .
O00U O 0.6813(4) 0.2449(3) 0.5877(3) 0.0693(15) Uani 1 1 d . U . . .
O00V O 0.1824(4) 0.46691(19) 0.6935(2) 0.0435(11) Uani 1 1 d . . . . .
O00W O 0.0615(4) 0.4462(3) 0.8294(3) 0.0665(15) Uani 1 1 d . U . . .
O00X O 0.0143(4) 0.3326(2) 0.8403(2) 0.0483(12) Uani 1 1 d . . . . .
O00Y O 0.5517(3) 0.3460(2) 0.86460(19) 0.0446(12) Uani 1 1 d . . . . .
O00Z O 0.3467(4) 0.40762(19) 0.89626(18) 0.0427(11) Uani 1 1 d . . . . .
N010 N 0.2668(4) 0.4746(2) 0.7199(2) 0.0346(11) Uani 1 1 d . . . . .
O011 O 0.6602(4) 0.43049(19) 0.84106(19) 0.0403(5) Uani 1 1 d . U . . .
O012 O 0.0308(4) 0.2302(2) 0.9037(2) 0.0515(13) Uani 1 1 d . . . . .
O013 O 0.4920(4) 0.2745(2) 0.5664(2) 0.0493(13) Uani 1 1 d . . . . .
N014 N 0.4181(4) 0.4776(2) 0.7739(2) 0.0339(11) Uani 1 1 d . . . . .
N015 N 0.2357(4) 0.3136(2) 0.6170(2) 0.0378(12) Uani 1 1 d . . . . .
N016 N 0.4670(4) 0.3231(2) 0.8804(2) 0.0362(12) Uani 1 1 d . . . . .
O017 O 0.2174(4) 0.2705(2) 0.9282(2) 0.0504(13) Uani 1 1 d . . . . .
N018 N 0.4012(4) 0.2904(2) 0.5810(2) 0.0375(12) Uani 1 1 d . . . . .
N019 N 0.3044(5) 0.2915(2) 0.9154(2) 0.0403(13) Uani 1 1 d . . . . .
C01A C 0.3852(6) 0.5244(3) 0.7612(3) 0.0454(15) Uani 1 1 d . U . . .
C01B C 0.4990(6) 0.2326(3) 0.7465(3) 0.0435(11) Uani 1 1 d . U . . .
C01C C 0.4923(6) 0.2648(3) 0.6977(3) 0.0422(11) Uani 1 1 d . U . . .
C01D C 0.2958(6) 0.5225(3) 0.7312(3) 0.0485(16) Uani 1 1 d . U . . .
C01E C 0.3293(6) 0.2632(3) 0.5618(3) 0.0447(15) Uani 1 1 d . U . . .
C01F C 0.4165(6) 0.2051(3) 0.7660(3) 0.0448(10) Uani 1 1 d . U . . .
C01G C 0.4729(6) 0.2927(3) 0.9207(3) 0.0484(14) Uani 1 1 d . U . . .
C01H C 0.2341(6) 0.2791(3) 0.5795(3) 0.0470(14) Uani 1 1 d . U . . .
C01I C 0.3243(6) 0.1992(3) 0.7358(3) 0.0454(10) Uani 1 1 d . U . . .
C01J C 0.2355(6) 0.2207(3) 0.7528(3) 0.0459(11) Uani 1 1 d . U . . .
C01K C 0.5864(6) 0.2330(3) 0.7734(3) 0.0498(13) Uani 1 1 d . U . . .
H01K H 0.640008 0.251391 0.760218 0.060 Uiso 1 1 calc R . . . .
C01L C 0.3806(6) 0.2710(3) 0.9375(3) 0.0472(15) Uani 1 1 d . U . . .
C01M C 0.2296(6) 0.2559(3) 0.7994(3) 0.0450(12) Uani 1 1 d . U . . .
C01N C 0.3254(6) 0.1683(3) 0.6909(3) 0.0496(11) Uani 1 1 d . U . . .
H01N H 0.384146 0.153857 0.679402 0.060 Uiso 1 1 calc R . . . .
C01O C 0.6381(9) 0.3949(4) 0.5230(4) 0.075(3) Uani 1 1 d . U . . .
H01O H 0.597236 0.413982 0.548089 0.090 Uiso 1 1 calc R . . . .
C01P C 0.3443(7) 0.2187(4) 0.5239(4) 0.066(2) Uani 1 1 d . U . . .
H01A H 0.354969 0.233309 0.489935 0.100 Uiso 1 1 calc GR . . . .
H01B H 0.287488 0.196232 0.523381 0.100 Uiso 1 1 calc GR . . . .
H01C H 0.400210 0.198002 0.534048 0.100 Uiso 1 1 calc GR . . . .
C01Q C 0.4270(6) 0.1782(3) 0.8131(3) 0.0487(11) Uani 1 1 d . U . . .
H01Q H 0.374500 0.159217 0.826753 0.058 Uiso 1 1 calc R . . . .
C01R C 0.1502(7) 0.2093(3) 0.7256(3) 0.0540(12) Uani 1 1 d . U . . .
H01R H 0.090543 0.222437 0.737251 0.065 Uiso 1 1 calc R . . . .
C01S C 0.4356(7) 0.5750(3) 0.7759(4) 0.0593(19) Uani 1 1 d . U . . .
H01D H 0.402515 0.604705 0.760197 0.089 Uiso 1 1 calc GR . . . .
H01E H 0.502010 0.573913 0.763958 0.089 Uiso 1 1 calc GR . . . .
H01F H 0.434676 0.578906 0.812911 0.089 Uiso 1 1 calc GR . . . .
C01T C 0.5675(6) 0.2821(4) 0.9473(3) 0.060(2) Uani 1 1 d . U . . .
H01G H 0.597984 0.251276 0.932095 0.091 Uiso 1 1 calc GR . . . .
H01H H 0.555861 0.275610 0.983470 0.091 Uiso 1 1 calc GR . . . .
H01I H 0.609690 0.312472 0.943466 0.091 Uiso 1 1 calc GR . . . .
C01U C 0.2402(7) 0.1587(3) 0.6627(3) 0.0545(13) Uani 1 1 d . U . . .
H01U H 0.242363 0.139111 0.632025 0.065 Uiso 1 1 calc R . . . .
C01V C 0.1548(7) 0.1781(3) 0.6806(3) 0.0560(12) Uani 1 1 d . U . . .
H01V H 0.097457 0.170649 0.662612 0.067 Uiso 1 1 calc R . . . .
C01W C 0.3760(9) 0.4489(4) 0.5676(4) 0.073(3) Uani 1 1 d . U . . .
H01W H 0.446056 0.442660 0.562353 0.088 Uiso 1 1 calc R . . . .
C01X C 0.3705(7) 0.2281(4) 0.9785(4) 0.069(2) Uani 1 1 d . U . . .
H01J H 0.348990 0.243958 1.010401 0.103 Uiso 1 1 calc GR . . . .
H01L H 0.432534 0.211081 0.983722 0.103 Uiso 1 1 calc GR . . . .
H01M H 0.323509 0.202094 0.967241 0.103 Uiso 1 1 calc GR . . . .
C01Y C 0.8181(6) 0.3885(5) 0.6998(4) 0.072(2) Uani 1 1 d . U . . .
H01P H 0.816529 0.419149 0.677425 0.109 Uiso 1 1 calc GR . . . .
H01S H 0.883899 0.382348 0.711219 0.109 Uiso 1 1 calc GR . . . .
H01T H 0.776850 0.394636 0.729267 0.109 Uiso 1 1 calc GR . . . .
C01Z C 0.5940(6) 0.2056(3) 0.8206(3) 0.0530(12) Uani 1 1 d . U . . .
H01Z H 0.652709 0.205248 0.838671 0.064 Uiso 1 1 calc R . . . .
C020 C 0.5144(7) 0.1794(3) 0.8397(3) 0.0535(12) Uani 1 1 d . U . . .
H020 H 0.519150 0.161924 0.871449 0.064 Uiso 1 1 calc R . . . .
C021 C 0.0717(9) 0.3793(4) 0.9726(4) 0.081(3) Uani 1 1 d . U . . .
H021 H 0.111541 0.398277 0.946948 0.097 Uiso 1 1 calc R . . . .
C022 C 0.1401(7) 0.2594(4) 0.5568(4) 0.062(2) Uani 1 1 d . U . . .
H02A H 0.098707 0.246360 0.584118 0.093 Uiso 1 1 calc GR . . . .
H02B H 0.153276 0.231066 0.532757 0.093 Uiso 1 1 calc GR . . . .
H02C H 0.107868 0.288194 0.539123 0.093 Uiso 1 1 calc GR . . . .
C023 C 0.2410(8) 0.5722(3) 0.7153(4) 0.067(2) Uani 1 1 d . U . . .
H02D H 0.267680 0.602595 0.733046 0.100 Uiso 1 1 calc GR . . . .
H02E H 0.173226 0.568368 0.724146 0.100 Uiso 1 1 calc GR . . . .
H02F H 0.247159 0.577262 0.678510 0.100 Uiso 1 1 calc GR . . . .
C024 C -0.0842(6) 0.3267(4) 0.8238(4) 0.064(2) Uani 1 1 d . U . . .
H024 H -0.103402 0.358747 0.804472 0.077 Uiso 1 1 calc R . . . .
C025 C -0.0930(8) 0.2778(5) 0.7879(5) 0.086(3) Uani 1 1 d . U . . .
H02G H -0.054851 0.283663 0.757194 0.129 Uiso 1 1 calc GR . . . .
H02H H -0.160200 0.272694 0.778559 0.129 Uiso 1 1 calc GR . . . .
H02I H -0.069365 0.246686 0.805666 0.129 Uiso 1 1 calc GR . . . .
C026 C 0.7826(6) 0.3409(5) 0.6709(5) 0.077(3) Uani 1 1 d . U . . .
H026 H 0.775899 0.312056 0.696364 0.092 Uiso 1 1 calc R . . . .
C027 C 0.0254(10) 0.1770(4) 0.8881(7) 0.098(3) Uani 1 1 d . U . . .
H027 H 0.034320 0.176675 0.850425 0.118 Uiso 1 1 calc R . . . .
C028 C 0.6329(12) 0.5150(4) 0.6679(5) 0.091(3) Uani 1 1 d . U . . .
H028 H 0.569159 0.529836 0.677572 0.110 Uiso 1 1 calc R . . . .
C029 C -0.1522(7) 0.3202(5) 0.8703(5) 0.082(3) Uani 1 1 d . U . . .
H02J H -0.139098 0.286779 0.887129 0.124 Uiso 1 1 calc GR . . . .
H02K H -0.218851 0.320916 0.858726 0.124 Uiso 1 1 calc GR . . . .
H02L H -0.141451 0.348959 0.894336 0.124 Uiso 1 1 calc GR . . . .
C02A C 0.6915(12) 0.1895(6) 0.6038(7) 0.108(2) Uani 1 1 d . U . . .
H02M H 0.682201 0.189606 0.641486 0.130 Uiso 1 1 calc R . . . .
C02B C 0.3397(14) 0.5005(5) 0.9081(5) 0.110(4) Uani 1 1 d . U . . .
H02N H 0.402758 0.504356 0.892291 0.165 Uiso 1 1 calc GR . . . .
H02O H 0.331838 0.527028 0.934667 0.165 Uiso 1 1 calc GR . . . .
H02P H 0.289771 0.504978 0.882315 0.165 Uiso 1 1 calc GR . . . .
C02C C 0.3318(13) 0.4491(4) 0.9303(4) 0.100(4) Uani 1 1 d . U . . .
H02Q H 0.262803 0.446049 0.940092 0.120 Uiso 1 1 calc R . . . .
C02D C 0.0386(10) 0.4994(5) 0.8171(5) 0.092(2) Uani 1 1 d . U . . .
H02R H 0.098361 0.509432 0.798544 0.110 Uiso 1 1 calc R . . . .
C02E C 0.6916(11) 0.4362(5) 0.9324(4) 0.088(3) Uani 1 1 d . U . . .
H02S H 0.629548 0.447870 0.945592 0.132 Uiso 1 1 calc GR . . . .
H02T H 0.742667 0.448282 0.955147 0.132 Uiso 1 1 calc GR . . . .
H02U H 0.692645 0.397930 0.930593 0.132 Uiso 1 1 calc GR . . . .
C02F C 0.0332(6) 0.4205(3) 0.5530(3) 0.0482(5) Uani 1 1 d . U . . .
H02V H 0.097652 0.405371 0.551868 0.072 Uiso 1 1 calc GR . . . .
H02W H 0.024568 0.444142 0.524019 0.072 Uiso 1 1 calc GR . . . .
H02X H -0.014377 0.392335 0.551229 0.072 Uiso 1 1 calc GR . . . .
C02G C 0.7322(12) 0.4233(6) 0.5194(6) 0.112(4) Uani 1 1 d . U . . .
H02Y H 0.782530 0.398657 0.509452 0.169 Uiso 1 1 calc GR . . . .
H H 0.747915 0.438679 0.552467 0.169 Uiso 1 1 calc GR . . . .
HA H 0.727361 0.451155 0.493885 0.169 Uiso 1 1 calc GR . . . .
C02H C 0.1395(12) 0.3676(6) 1.0178(6) 0.110(4) Uani 1 1 d . U . . .
H02Z H 0.104330 0.371459 1.049794 0.164 Uiso 1 1 calc GR . . . .
HB H 0.193338 0.392168 1.017226 0.164 Uiso 1 1 calc GR . . . .
HC H 0.163710 0.331711 1.014940 0.164 Uiso 1 1 calc GR . . . .
C02I C 0.6543(13) 0.5392(5) 0.6204(6) 0.110(4) Uani 1 1 d . U . . .
H02 H 0.707281 0.520523 0.604023 0.164 Uiso 1 1 calc GR . . . .
HD H 0.672709 0.575730 0.626118 0.164 Uiso 1 1 calc GR . . . .
HE H 0.597756 0.537927 0.598416 0.164 Uiso 1 1 calc GR . . . .
C02J C 0.3877(13) 0.4359(6) 0.9801(5) 0.116(4) Uani 1 1 d . U . . .
H0AA H 0.417051 0.401229 0.976980 0.174 Uiso 1 1 calc GR . . . .
HF H 0.343368 0.436063 1.008979 0.174 Uiso 1 1 calc GR . . . .
HG H 0.437732 0.462186 0.985636 0.174 Uiso 1 1 calc GR . . . .
C02K C 0.3672(11) 0.4982(5) 0.5981(5) 0.094(3) Uani 1 1 d . U . . .
H1AA H 0.299561 0.505174 0.605127 0.141 Uiso 1 1 calc GR . . . .
HH H 0.394559 0.527458 0.578930 0.141 Uiso 1 1 calc GR . . . .
HI H 0.401886 0.494110 0.630255 0.141 Uiso 1 1 calc GR . . . .
C02L C 0.0208(6) 0.4499(3) 0.6007(3) 0.0482(5) Uani 1 1 d . U . . .
C02M C -0.0136(11) 0.4125(6) 0.9811(6) 0.108(4) Uani 1 1 d . U . . .
H2AA H -0.039455 0.423833 0.948297 0.162 Uiso 1 1 calc GR . . . .
HJ H 0.004426 0.443252 1.001207 0.162 Uiso 1 1 calc GR . . . .
HK H -0.062312 0.392378 0.999461 0.162 Uiso 1 1 calc GR . . . .
C02N C 0.7071(5) 0.4588(3) 0.8798(3) 0.0403(5) Uani 1 1 d . U . . .
H3AA H 0.776066 0.450725 0.873299 0.048 Uiso 1 1 calc R . . . .
C02O C 0.5834(12) 0.3914(6) 0.4740(5) 0.115(4) Uani 1 1 d . U . . .
H4AA H 0.608654 0.362497 0.453551 0.172 Uiso 1 1 calc GR . . . .
HL H 0.590285 0.424298 0.455190 0.172 Uiso 1 1 calc GR . . . .
HM H 0.515596 0.385185 0.481335 0.172 Uiso 1 1 calc GR . . . .
C02P C 0.3314(11) 0.4492(6) 0.5162(5) 0.101(3) Uani 1 1 d . U . . .
H5AA H 0.327469 0.413294 0.503299 0.151 Uiso 1 1 calc GR . . . .
HN H 0.370308 0.470432 0.493136 0.151 Uiso 1 1 calc GR . . . .
HO H 0.266842 0.464081 0.518486 0.151 Uiso 1 1 calc GR . . . .
C02Q C -0.0748(11) 0.1567(5) 0.8982(7) 0.112(4) Uani 1 1 d . U . . .
H6AA H -0.084711 0.153370 0.934946 0.169 Uiso 1 1 calc GR . . . .
HP H -0.082711 0.122437 0.882082 0.169 Uiso 1 1 calc GR . . . .
HQ H -0.121702 0.181292 0.884180 0.169 Uiso 1 1 calc GR . . . .
C02R C 0.8517(7) 0.3212(5) 0.6304(5) 0.086(3) Uani 1 1 d . U . . .
H7AA H 0.829496 0.287345 0.617519 0.129 Uiso 1 1 calc GR . . . .
HR H 0.915567 0.317154 0.645309 0.129 Uiso 1 1 calc GR . . . .
HS H 0.854492 0.346468 0.602455 0.129 Uiso 1 1 calc GR . . . .
C02S C -0.0303(11) 0.5066(6) 0.7767(6) 0.109(3) Uani 1 1 d . U . . .
H8AA H 0.001186 0.501529 0.743805 0.163 Uiso 1 1 calc GR . . . .
HT H -0.056697 0.542115 0.778459 0.163 Uiso 1 1 calc GR . . . .
HU H -0.082183 0.481085 0.780477 0.163 Uiso 1 1 calc GR . . . .
C02T C 0.6976(11) 0.5293(5) 0.7116(5) 0.100(4) Uani 1 1 d . U . . .
H9AA H 0.667326 0.519027 0.743642 0.150 Uiso 1 1 calc GR . . . .
HV H 0.708669 0.567180 0.711539 0.150 Uiso 1 1 calc GR . . . .
HW H 0.758844 0.510997 0.707914 0.150 Uiso 1 1 calc GR . . . .
C02U C -0.0234(6) 0.4976(3) 0.6040(3) 0.0482(5) Uani 1 1 d . U . . .
H0BA H -0.076085 0.495521 0.628542 0.072 Uiso 1 1 calc GR . . . .
HX H -0.048758 0.507364 0.570620 0.072 Uiso 1 1 calc GR . . . .
HY H 0.022877 0.523938 0.615257 0.072 Uiso 1 1 calc GR . . . .
C02V C 0.1072(12) 0.1467(5) 0.9102(7) 0.114(4) Uani 1 1 d . U . . .
H1BA H 0.167754 0.161369 0.897849 0.171 Uiso 1 1 calc GR . . . .
HZ H 0.102361 0.109988 0.899895 0.171 Uiso 1 1 calc GR . . . .
H3BA H 0.105192 0.149094 0.947371 0.171 Uiso 1 1 calc GR . . . .
C02W C 0.6080(12) 0.1574(6) 0.5824(6) 0.111(2) Uani 1 1 d . U . . .
H2BA H 0.548460 0.167823 0.599289 0.166 Uiso 1 1 calc GR . . . .
H4BA H 0.619738 0.120081 0.588449 0.166 Uiso 1 1 calc GR . . . .
H5BA H 0.602400 0.163704 0.545795 0.166 Uiso 1 1 calc GR . . . .
C1 C 0.7029(11) 0.5153(4) 0.8709(5) 0.098(3) Uani 1 1 d . U . . .
H1A H 0.711184 0.522367 0.834609 0.147 Uiso 1 1 calc GR . . . .
H1B H 0.754000 0.532614 0.890125 0.147 Uiso 1 1 calc GR . . . .
H1C H 0.640671 0.528743 0.882128 0.147 Uiso 1 1 calc GR . . . .
C3 C 0.0438(12) 0.5342(6) 0.8575(6) 0.115(3) Uani 1 1 d . U . . .
H3A H -0.009284 0.527621 0.880957 0.172 Uiso 1 1 calc GR . . . .
H3B H 0.039673 0.570156 0.844667 0.172 Uiso 1 1 calc GR . . . .
H3C H 0.104722 0.529413 0.875335 0.172 Uiso 1 1 calc GR . . . .
C7 C 0.7889(11) 0.1721(6) 0.5958(6) 0.108(2) Uani 1 1 d . U . . .
H7A H 0.817558 0.192236 0.567938 0.163 Uiso 1 1 calc GR . . . .
H7B H 0.788984 0.134861 0.587040 0.163 Uiso 1 1 calc GR . . . .
H7C H 0.826078 0.177602 0.626890 0.163 Uiso 1 1 calc GR . . . .


_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
Ti01 Ti02 3.0508(15) . ?
Ti01 Ti09 3.1316(17) . ?
Ti01 O00A 2.037(4) . ?
Ti01 O00C 1.959(5) . ?
Ti01 O00F 2.083(4) . ?
Ti01 O00K 2.066(4) . ?
Ti01 O00Z 1.771(5) . ?
Ti01 N016 2.264(6) . ?
Ti01 N019 2.255(6) . ?
Ti02 Ti03 3.0648(15) . ?
Ti02 Ti04 3.3132(16) . ?
Ti02 Ti05 3.3114(16) . ?
Ti02 O00A 1.863(4) . ?
Ti02 O00D 1.878(4) . ?
Ti02 O00F 1.895(4) . ?
Ti02 O00H 1.896(4) . ?
Ti02 N010 2.143(5) . ?
Ti02 N014 2.155(5) . ?
Ti03 Ti06 3.1226(16) . ?
Ti03 O00B 1.974(5) . ?
Ti03 O00D 2.027(4) . ?
Ti03 O00E 2.076(4) . ?
Ti03 O00G 1.785(5) . ?
Ti03 O00H 2.068(4) . ?
Ti03 N015 2.257(6) . ?
Ti03 N018 2.238(5) . ?
Ti04 Ti06 3.3680(17) . ?
Ti04 O00A 1.968(4) . ?
Ti04 O00L 1.796(5) . ?
Ti04 O00O 1.994(5) . ?
Ti04 O00Y 1.947(5) . ?
Ti04 O011 1.806(5) . ?
Ti05 Ti09 3.3608(17) . ?
Ti05 O00D 1.950(4) . ?
Ti05 O00J 1.936(6) . ?
Ti05 O00P 1.794(5) . ?
Ti05 O00T 1.802(6) . ?
Ti05 O00V 2.015(5) . ?
Ti06 Ti08 3.1074(17) . ?
Ti06 O00B 1.931(4) . ?
Ti06 O00H 1.926(4) . ?
Ti06 O00L 1.855(5) . ?
Ti06 O00M 1.990(5) . ?
Ti06 O00S 1.762(5) . ?
Ti07 Ti09 3.1112(16) . ?
Ti07 O00C 1.969(5) . ?
Ti07 O00Q 1.810(5) . ?
Ti07 O00R 2.189(5) . ?
Ti07 O00X 2.044(5) . ?
Ti07 O012 1.826(5) . ?
Ti07 O017 1.960(6) . ?
Ti08 O00B 1.972(5) . ?
Ti08 O00I 1.813(5) . ?
Ti08 O00M 2.052(5) . ?
Ti08 O00N 2.177(5) . ?
Ti08 O00U 1.804(6) . ?
Ti08 O013 1.956(6) . ?
Ti09 O00C 1.929(5) . ?
Ti09 O00F 1.920(5) . ?
Ti09 O00P 1.855(5) . ?
Ti09 O00W 1.763(6) . ?
Ti09 O00X 1.983(5) . ?
O00E C01C 1.275(9) . ?
O00G C01W 1.422(10) . ?
O00I C01O 1.425(11) . ?
O00J N015 1.368(8) . ?
O00K C01M 1.267(9) . ?
O00M C026 1.437(10) . ?
O00N C01C 1.251(9) . ?
O00O N014 1.358(7) . ?
O00Q C021 1.417(11) . ?
O00R C01M 1.251(9) . ?
O00S C028 1.398(11) . ?
O00T C02L 1.398(10) . ?
O00U C02A 1.455(17) . ?
O00V N010 1.354(8) . ?
O00W C02D 1.405(14) . ?
O00X C024 1.421(10) . ?
O00Y N016 1.356(7) . ?
O00Z C02C 1.375(11) . ?
N010 C01D 1.297(10) . ?
O011 C02N 1.384(8) . ?
O012 C027 1.394(12) . ?
O013 N018 1.360(8) . ?
N014 C01A 1.297(9) . ?
N015 C01H 1.297(9) . ?
N016 C01G 1.289(9) . ?
O017 N019 1.343(8) . ?
N018 C01E 1.296(9) . ?
N019 C01L 1.295(10) . ?
C01A C01D 1.447(12) . ?
C01A C01S 1.492(11) . ?
C01B C01C 1.497(10) . ?
C01B C01F 1.415(11) . ?
C01B C01K 1.383(11) . ?
C01D C023 1.509(11) . ?
C01E C01H 1.437(11) . ?
C01E C01P 1.495(10) . ?
C01F C01I 1.489(11) . ?
C01F C01Q 1.397(10) . ?
C01G C01L 1.442(11) . ?
C01G C01T 1.490(11) . ?
C01H C022 1.496(11) . ?
C01I C01J 1.399(11) . ?
C01I C01N 1.393(10) . ?
C01J C01M 1.493(10) . ?
C01J C01R 1.391(11) . ?
C01K C01Z 1.400(11) . ?
C01L C01X 1.512(10) . ?
C01N C01U 1.395(12) . ?
C01O C02G 1.474(19) . ?
C01O C02O 1.470(18) . ?
C01Q C020 1.378(12) . ?
C01R C01V 1.401(11) . ?
C01U C01V 1.349(12) . ?
C01W C02K 1.469(16) . ?
C01W C02P 1.458(16) . ?
C01Y C026 1.486(15) . ?
C01Z C020 1.364(12) . ?
C021 C02H 1.517(19) . ?
C021 C02M 1.450(18) . ?
C024 C025 1.539(16) . ?
C024 C029 1.526(14) . ?
C026 C02R 1.491(14) . ?
C027 C02Q 1.485(17) . ?
C027 C02V 1.466(19) . ?
C028 C02I 1.396(18) . ?
C028 C02T 1.477(17) . ?
C02A C02W 1.50(2) . ?
C02A C7 1.417(19) . ?
C02B C02C 1.412(17) . ?
C02C C02J 1.531(19) . ?
C02D C02S 1.416(18) . ?
C02D C3 1.360(18) . ?
C02E C02N 1.484(12) . ?
C02F C02L 1.444(11) . ?
C02L C02U 1.341(11) . ?
C02N C1 1.433(12) . ?

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
Ti02 Ti01 Ti09 72.68(4) . . ?
O00A Ti01 Ti02 36.55(12) . . ?
O00A Ti01 Ti09 109.21(13) . . ?
O00A Ti01 O00F 73.77(17) . . ?
O00A Ti01 O00K 84.58(17) . . ?
O00A Ti01 N016 72.38(19) . . ?
O00A Ti01 N019 137.1(2) . . ?
O00C Ti01 Ti02 108.69(14) . . ?
O00C Ti01 Ti09 36.02(13) . . ?
O00C Ti01 O00A 145.18(18) . . ?
O00C Ti01 O00F 72.15(18) . . ?
O00C Ti01 O00K 87.81(19) . . ?
O00C Ti01 N016 141.8(2) . . ?
O00C Ti01 N019 74.1(2) . . ?
O00F Ti01 Ti02 37.70(12) . . ?
O00F Ti01 Ti09 36.70(12) . . ?
O00F Ti01 N016 146.04(19) . . ?
O00F Ti01 N019 144.8(2) . . ?
O00K Ti01 Ti02 81.39(14) . . ?
O00K Ti01 Ti09 83.11(13) . . ?
O00K Ti01 O00F 88.93(19) . . ?
O00K Ti01 N016 90.6(2) . . ?
O00K Ti01 N019 79.9(2) . . ?
O00Z Ti01 Ti02 102.54(16) . . ?
O00Z Ti01 Ti09 102.66(18) . . ?
O00Z Ti01 O00A 95.7(2) . . ?
O00Z Ti01 O00C 95.4(2) . . ?
O00Z Ti01 O00F 97.2(2) . . ?
O00Z Ti01 O00K 173.7(2) . . ?
O00Z Ti01 N016 83.5(2) . . ?
O00Z Ti01 N019 95.8(2) . . ?
N016 Ti01 Ti02 108.82(15) . . ?
N016 Ti01 Ti09 173.32(15) . . ?
N019 Ti01 Ti02 161.01(16) . . ?
N019 Ti01 Ti09 108.34(17) . . ?
N019 Ti01 N016 68.0(2) . . ?
Ti01 Ti02 Ti03 129.33(5) . . ?
Ti01 Ti02 Ti04 68.95(4) . . ?
Ti01 Ti02 Ti05 107.46(4) . . ?
Ti03 Ti02 Ti04 107.03(4) . . ?
Ti03 Ti02 Ti05 67.77(4) . . ?
Ti05 Ti02 Ti04 170.26(5) . . ?
O00A Ti02 Ti01 40.63(13) . . ?
O00A Ti02 Ti03 112.68(14) . . ?
O00A Ti02 Ti04 31.08(13) . . ?
O00A Ti02 Ti05 141.94(14) . . ?
O00A Ti02 O00D 127.4(2) . . ?
O00A Ti02 O00F 82.31(19) . . ?
O00A Ti02 O00H 96.2(2) . . ?
O00A Ti02 N010 148.2(2) . . ?
O00A Ti02 N014 82.0(2) . . ?
O00D Ti02 Ti01 112.38(14) . . ?
O00D Ti02 Ti03 40.04(13) . . ?
O00D Ti02 Ti04 141.13(14) . . ?
O00D Ti02 Ti05 30.76(13) . . ?
O00D Ti02 O00F 94.01(19) . . ?
O00D Ti02 O00H 80.71(18) . . ?
O00D Ti02 N010 82.8(2) . . ?
O00D Ti02 N014 148.8(2) . . ?
O00F Ti02 Ti01 42.24(13) . . ?
O00F Ti02 Ti03 132.20(15) . . ?
O00F Ti02 Ti04 106.70(14) . . ?
O00F Ti02 Ti05 73.43(14) . . ?
O00F Ti02 O00H 172.1(2) . . ?
O00F Ti02 N010 86.4(2) . . ?
O00F Ti02 N014 100.8(2) . . ?
O00H Ti02 Ti01 134.83(14) . . ?
O00H Ti02 Ti03 41.46(13) . . ?
O00H Ti02 Ti04 74.72(14) . . ?
O00H Ti02 Ti05 103.82(14) . . ?
O00H Ti02 N010 98.6(2) . . ?
O00H Ti02 N014 86.6(2) . . ?
N010 Ti02 Ti01 125.19(16) . . ?
N010 Ti02 Ti03 96.86(16) . . ?
N010 Ti02 Ti04 129.93(16) . . ?
N010 Ti02 Ti05 59.71(16) . . ?
N010 Ti02 N014 71.1(2) . . ?
N014 Ti02 Ti01 96.76(15) . . ?
N014 Ti02 Ti03 125.42(16) . . ?
N014 Ti02 Ti04 59.15(15) . . ?
N014 Ti02 Ti05 130.58(16) . . ?
Ti02 Ti03 Ti06 72.36(4) . . ?
O00B Ti03 Ti02 108.80(13) . . ?
O00B Ti03 Ti06 36.45(13) . . ?
O00B Ti03 O00D 145.39(19) . . ?
O00B Ti03 O00E 87.68(18) . . ?
O00B Ti03 O00H 72.56(17) . . ?
O00B Ti03 N015 141.9(2) . . ?
O00B Ti03 N018 74.4(2) . . ?
O00D Ti03 Ti02 36.59(12) . . ?
O00D Ti03 Ti06 108.95(13) . . ?
O00D Ti03 O00E 85.58(18) . . ?
O00D Ti03 O00H 73.26(17) . . ?
O00D Ti03 N015 72.3(2) . . ?
O00D Ti03 N018 137.2(2) . . ?
O00E Ti03 Ti02 80.21(13) . . ?
O00E Ti03 Ti06 80.90(13) . . ?
O00E Ti03 N015 91.7(2) . . ?
O00E Ti03 N018 80.4(2) . . ?
O00G Ti03 Ti02 103.11(17) . . ?
O00G Ti03 Ti06 102.69(17) . . ?
O00G Ti03 O00B 93.8(2) . . ?
O00G Ti03 O00D 95.4(2) . . ?
O00G Ti03 O00E 175.7(2) . . ?
O00G Ti03 O00H 96.8(2) . . ?
O00G Ti03 N015 84.6(2) . . ?
O00G Ti03 N018 96.1(2) . . ?
O00H Ti03 Ti02 37.37(12) . . ?
O00H Ti03 Ti06 36.99(12) . . ?
O00H Ti03 O00E 87.48(18) . . ?
O00H Ti03 N015 145.48(19) . . ?
O00H Ti03 N018 145.1(2) . . ?
N015 Ti03 Ti02 108.59(15) . . ?
N015 Ti03 Ti06 172.35(16) . . ?
N018 Ti03 Ti02 160.19(16) . . ?
N018 Ti03 Ti06 108.37(16) . . ?
N018 Ti03 N015 68.0(2) . . ?
Ti02 Ti04 Ti06 66.28(3) . . ?
O00A Ti04 Ti02 29.25(12) . . ?
O00A Ti04 Ti06 86.33(12) . . ?
O00A Ti04 O00O 85.76(19) . . ?
O00L Ti04 Ti02 84.73(16) . . ?
O00L Ti04 Ti06 23.12(15) . . ?
O00L Ti04 O00A 97.4(2) . . ?
O00L Ti04 O00O 107.4(2) . . ?
O00L Ti04 O00Y 116.4(2) . . ?
O00L Ti04 O011 103.9(2) . . ?
O00O Ti04 Ti02 64.73(14) . . ?
O00O Ti04 Ti06 86.46(16) . . ?
O00Y Ti04 Ti02 110.96(15) . . ?
O00Y Ti04 Ti06 134.54(17) . . ?
O00Y Ti04 O00A 81.71(19) . . ?
O00Y Ti04 O00O 135.6(2) . . ?
O011 Ti04 Ti02 151.38(17) . . ?
O011 Ti04 Ti06 113.03(16) . . ?
O011 Ti04 O00A 158.7(2) . . ?
O011 Ti04 O00O 86.7(2) . . ?
O011 Ti04 O00Y 89.9(2) . . ?
Ti02 Ti05 Ti09 66.61(4) . . ?
O00D Ti05 Ti02 29.49(13) . . ?
O00D Ti05 Ti09 85.94(13) . . ?
O00D Ti05 O00V 85.97(19) . . ?
O00J Ti05 Ti02 111.02(16) . . ?
O00J Ti05 Ti09 128.41(18) . . ?
O00J Ti05 O00D 81.6(2) . . ?
O00J Ti05 O00V 140.9(2) . . ?
O00P Ti05 Ti02 87.52(16) . . ?
O00P Ti05 Ti09 23.34(16) . . ?
O00P Ti05 O00D 100.6(2) . . ?
O00P Ti05 O00J 112.6(2) . . ?
O00P Ti05 O00T 106.0(2) . . ?
O00P Ti05 O00V 106.1(2) . . ?
O00T Ti05 Ti02 148.74(19) . . ?
O00T Ti05 Ti09 118.42(18) . . ?
O00T Ti05 O00D 153.4(2) . . ?
O00T Ti05 O00J 90.0(2) . . ?
O00T Ti05 O00V 84.8(2) . . ?
O00V Ti05 Ti02 64.21(14) . . ?
O00V Ti05 Ti09 87.09(16) . . ?
Ti03 Ti06 Ti04 104.39(4) . . ?
Ti08 Ti06 Ti03 70.60(4) . . ?
Ti08 Ti06 Ti04 135.73(5) . . ?
O00B Ti06 Ti03 37.39(13) . . ?
O00B Ti06 Ti04 137.58(14) . . ?
O00B Ti06 Ti08 37.69(14) . . ?
O00B Ti06 O00M 77.44(19) . . ?
O00H Ti06 Ti03 40.24(13) . . ?
O00H Ti06 Ti04 73.01(13) . . ?
O00H Ti06 Ti08 110.61(13) . . ?
O00H Ti06 O00B 76.69(18) . . ?
O00H Ti06 O00M 149.4(2) . . ?
O00L Ti06 Ti03 113.55(16) . . ?
O00L Ti06 Ti04 22.34(15) . . ?
O00L Ti06 Ti08 117.44(16) . . ?
O00L Ti06 O00B 135.5(2) . . ?
O00L Ti06 O00H 91.1(2) . . ?
O00L Ti06 O00M 95.9(2) . . ?
O00M Ti06 Ti03 110.70(15) . . ?
O00M Ti06 Ti04 118.16(15) . . ?
O00M Ti06 Ti08 40.49(14) . . ?
O00S Ti06 Ti03 119.6(2) . . ?
O00S Ti06 Ti04 101.6(2) . . ?
O00S Ti06 Ti08 119.4(2) . . ?
O00S Ti06 O00B 113.4(2) . . ?
O00S Ti06 O00H 102.3(2) . . ?
O00S Ti06 O00L 111.0(3) . . ?
O00S Ti06 O00M 102.9(3) . . ?
O00C Ti07 Ti09 36.60(14) . . ?
O00C Ti07 O00R 81.8(2) . . ?
O00C Ti07 O00X 75.0(2) . . ?
O00Q Ti07 Ti09 101.14(19) . . ?
O00Q Ti07 O00C 95.9(2) . . ?
O00Q Ti07 O00R 176.5(3) . . ?
O00Q Ti07 O00X 95.5(3) . . ?
O00Q Ti07 O012 99.0(3) . . ?
O00Q Ti07 O017 96.3(3) . . ?
O00R Ti07 Ti09 75.41(17) . . ?
O00X Ti07 Ti09 38.71(15) . . ?
O00X Ti07 O00R 81.4(2) . . ?
O012 Ti07 Ti09 138.6(2) . . ?
O012 Ti07 O00C 165.1(2) . . ?
O012 Ti07 O00R 83.4(2) . . ?
O012 Ti07 O00X 103.8(2) . . ?
O012 Ti07 O017 96.1(3) . . ?
O017 Ti07 Ti09 116.93(16) . . ?
O017 Ti07 O00C 81.9(2) . . ?
O017 Ti07 O00R 85.9(2) . . ?
O017 Ti07 O00X 154.9(2) . . ?
O00B Ti08 Ti06 36.79(13) . . ?
O00B Ti08 O00M 75.11(19) . . ?
O00B Ti08 O00N 82.01(19) . . ?
O00I Ti08 Ti06 101.90(17) . . ?
O00I Ti08 O00B 96.4(2) . . ?
O00I Ti08 O00M 93.6(2) . . ?
O00I Ti08 O00N 174.0(3) . . ?
O00I Ti08 O013 98.3(3) . . ?
O00M Ti08 Ti06 39.03(13) . . ?
O00M Ti08 O00N 80.4(2) . . ?
O00N Ti08 Ti06 73.31(16) . . ?
O00U Ti08 Ti06 140.1(2) . . ?
O00U Ti08 O00B 165.5(3) . . ?
O00U Ti08 O00I 98.0(3) . . ?
O00U Ti08 O00M 106.0(3) . . ?
O00U Ti08 O00N 83.9(3) . . ?
O00U Ti08 O013 93.9(3) . . ?
O013 Ti08 Ti06 116.67(16) . . ?
O013 Ti08 O00B 82.0(2) . . ?
O013 Ti08 O00M 155.2(2) . . ?
O013 Ti08 O00N 87.2(2) . . ?
Ti01 Ti09 Ti05 104.39(4) . . ?
Ti07 Ti09 Ti01 70.32(4) . . ?
Ti07 Ti09 Ti05 136.32(5) . . ?
O00C Ti09 Ti01 36.68(14) . . ?
O00C Ti09 Ti05 136.71(14) . . ?
O00C Ti09 Ti07 37.48(14) . . ?
O00C Ti09 O00X 77.2(2) . . ?
O00F Ti09 Ti01 40.42(13) . . ?
O00F Ti09 Ti05 71.92(13) . . ?
O00F Ti09 Ti07 110.36(14) . . ?
O00F Ti09 O00C 76.49(19) . . ?
O00F Ti09 O00X 147.8(2) . . ?
O00P Ti09 Ti01 117.98(16) . . ?
O00P Ti09 Ti05 22.54(15) . . ?
O00P Ti09 Ti07 120.76(17) . . ?
O00P Ti09 O00C 139.4(2) . . ?
O00P Ti09 O00F 92.4(2) . . ?
O00P Ti09 O00X 95.5(2) . . ?
O00W Ti09 Ti01 118.7(2) . . ?
O00W Ti09 Ti05 104.0(2) . . ?
O00W Ti09 Ti07 116.7(2) . . ?
O00W Ti09 O00C 112.0(3) . . ?
O00W Ti09 O00F 104.2(3) . . ?
O00W Ti09 O00P 108.5(3) . . ?
O00W Ti09 O00X 102.8(3) . . ?
O00X Ti09 Ti01 109.81(16) . . ?
O00X Ti09 Ti05 117.81(17) . . ?
O00X Ti09 Ti07 40.14(16) . . ?
Ti02 O00A Ti01 102.8(2) . . ?
Ti02 O00A Ti04 119.7(2) . . ?
Ti04 O00A Ti01 128.5(2) . . ?
Ti06 O00B Ti03 106.2(2) . . ?
Ti06 O00B Ti08 105.5(2) . . ?
Ti08 O00B Ti03 131.7(2) . . ?
Ti01 O00C Ti07 132.5(2) . . ?
Ti09 O00C Ti01 107.3(2) . . ?
Ti09 O00C Ti07 105.9(2) . . ?
Ti02 O00D Ti03 103.4(2) . . ?
Ti02 O00D Ti05 119.8(2) . . ?
Ti05 O00D Ti03 127.1(2) . . ?
C01C O00E Ti03 133.9(4) . . ?
Ti02 O00F Ti01 100.1(2) . . ?
Ti02 O00F Ti09 147.7(3) . . ?
Ti09 O00F Ti01 102.88(19) . . ?
C01W O00G Ti03 142.9(6) . . ?
Ti02 O00H Ti03 101.17(19) . . ?
Ti02 O00H Ti06 145.7(3) . . ?
Ti06 O00H Ti03 102.8(2) . . ?
C01O O00I Ti08 135.0(5) . . ?
N015 O00J Ti05 121.9(4) . . ?
C01M O00K Ti01 134.4(5) . . ?
Ti04 O00L Ti06 134.5(3) . . ?
Ti06 O00M Ti08 100.5(2) . . ?
C026 O00M Ti06 128.1(5) . . ?
C026 O00M Ti08 128.8(6) . . ?
C01C O00N Ti08 136.1(5) . . ?
N014 O00O Ti04 117.2(4) . . ?
Ti05 O00P Ti09 134.1(3) . . ?
C021 O00Q Ti07 133.1(5) . . ?
C01M O00R Ti07 135.4(5) . . ?
C028 O00S Ti06 163.0(7) . . ?
C02L O00T Ti05 143.6(5) . . ?
C02A O00U Ti08 143.2(8) . . ?
N010 O00V Ti05 117.3(4) . . ?
C02D O00W Ti09 150.6(8) . . ?
Ti09 O00X Ti07 101.2(2) . . ?
C024 O00X Ti07 132.3(5) . . ?
C024 O00X Ti09 126.6(5) . . ?
N016 O00Y Ti04 122.7(4) . . ?
C02C O00Z Ti01 159.7(9) . . ?
O00V N010 Ti02 118.8(4) . . ?
C01D N010 Ti02 120.7(5) . . ?
C01D N010 O00V 120.4(6) . . ?
C02N O011 Ti04 155.3(5) . . ?
C027 O012 Ti07 144.6(7) . . ?
N018 O013 Ti08 121.7(4) . . ?
O00O N014 Ti02 118.9(4) . . ?
C01A N014 Ti02 120.5(5) . . ?
C01A N014 O00O 120.3(6) . . ?
O00J N015 Ti03 120.7(4) . . ?
C01H N015 Ti03 121.0(5) . . ?
C01H N015 O00J 116.9(6) . . ?
O00Y N016 Ti01 121.2(4) . . ?
C01G N016 Ti01 120.5(5) . . ?
C01G N016 O00Y 115.9(6) . . ?
N019 O017 Ti07 122.1(4) . . ?
O013 N018 Ti03 122.6(4) . . ?
C01E N018 Ti03 121.5(5) . . ?
C01E N018 O013 115.6(6) . . ?
O017 N019 Ti01 122.2(4) . . ?
C01L N019 Ti01 120.7(5) . . ?
C01L N019 O017 116.9(6) . . ?
N014 C01A C01D 113.6(6) . . ?
N014 C01A C01S 122.8(7) . . ?
C01D C01A C01S 123.6(7) . . ?
C01F C01B C01C 120.7(7) . . ?
C01K C01B C01C 118.1(7) . . ?
C01K C01B C01F 121.1(7) . . ?
O00E C01C C01B 118.0(7) . . ?
O00N C01C O00E 125.6(6) . . ?
O00N C01C C01B 116.4(7) . . ?
N010 C01D C01A 114.1(6) . . ?
N010 C01D C023 123.2(8) . . ?
C01A C01D C023 122.7(7) . . ?
N018 C01E C01H 114.9(6) . . ?
N018 C01E C01P 122.5(7) . . ?
C01H C01E C01P 122.6(7) . . ?
C01B C01F C01I 122.6(7) . . ?
C01Q C01F C01B 117.4(7) . . ?
C01Q C01F C01I 119.6(7) . . ?
N016 C01G C01L 114.2(7) . . ?
N016 C01G C01T 122.1(7) . . ?
C01L C01G C01T 123.7(7) . . ?
N015 C01H C01E 114.0(6) . . ?
N015 C01H C022 121.6(7) . . ?
C01E C01H C022 124.4(7) . . ?
C01J C01I C01F 122.3(6) . . ?
C01N C01I C01F 118.7(7) . . ?
C01N C01I C01J 118.9(8) . . ?
C01I C01J C01M 121.7(7) . . ?
C01R C01J C01I 119.5(7) . . ?
C01R C01J C01M 118.7(7) . . ?
C01B C01K C01Z 119.7(8) . . ?
N019 C01L C01G 115.1(6) . . ?
N019 C01L C01X 121.0(7) . . ?
C01G C01L C01X 123.9(7) . . ?
O00K C01M C01J 117.4(7) . . ?
O00R C01M O00K 126.1(7) . . ?
O00R C01M C01J 116.4(7) . . ?
C01I C01N C01U 121.4(8) . . ?
O00I C01O C02G 109.9(10) . . ?
O00I C01O C02O 108.6(10) . . ?
C02O C01O C02G 114.8(11) . . ?
C020 C01Q C01F 120.8(8) . . ?
C01J C01R C01V 119.6(8) . . ?
C01V C01U C01N 118.9(7) . . ?
C01U C01V C01R 121.6(8) . . ?
O00G C01W C02K 110.0(9) . . ?
O00G C01W C02P 109.7(10) . . ?
C02P C01W C02K 116.6(11) . . ?
C020 C01Z C01K 119.4(8) . . ?
C01Z C020 C01Q 121.6(7) . . ?
O00Q C021 C02H 107.1(10) . . ?
O00Q C021 C02M 112.2(10) . . ?
C02M C021 C02H 119.2(11) . . ?
O00X C024 C025 109.6(8) . . ?
O00X C024 C029 110.8(8) . . ?
C029 C024 C025 109.9(9) . . ?
O00M C026 C01Y 111.0(8) . . ?
O00M C026 C02R 111.6(9) . . ?
C01Y C026 C02R 114.0(9) . . ?
O012 C027 C02Q 108.9(11) . . ?
O012 C027 C02V 109.9(11) . . ?
C02V C027 C02Q 117.5(12) . . ?
O00S C028 C02T 111.7(10) . . ?
C02I C028 O00S 114.7(10) . . ?
C02I C028 C02T 115.9(12) . . ?
O00U C02A C02W 109.5(12) . . ?
C7 C02A O00U 109.9(13) . . ?
C7 C02A C02W 119.9(15) . . ?
O00Z C02C C02B 114.7(10) . . ?
O00Z C02C C02J 107.4(11) . . ?
C02B C02C C02J 119.9(13) . . ?
O00W C02D C02S 115.8(12) . . ?
C3 C02D O00W 114.9(12) . . ?
C3 C02D C02S 121.1(14) . . ?
O00T C02L C02F 114.2(7) . . ?
C02U C02L O00T 120.6(7) . . ?
C02U C02L C02F 124.1(8) . . ?
O011 C02N C02E 113.5(7) . . ?
O011 C02N C1 111.8(8) . . ?
C1 C02N C02E 121.1(9) . . ?

_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 -0.062 0.144 0.741 91.8 0.2 ?
2 -0.075 0.408 0.434 23.4 0.1 ?
3 0.062 0.644 0.759 91.8 0.4 ?
4 0.075 0.908 0.066 23.4 0.1 ?
5 0.222 0.892 0.472 8.1 0.3 ?
6 0.438 0.356 0.259 91.8 0.2 ?
7 0.278 0.108 0.972 8.1 0.2 ?
8 0.562 0.856 0.241 91.8 0.4 ?
9 0.425 0.092 0.566 23.4 0.3 ?
10 0.575 0.592 0.934 23.4 0.1 ?
11 0.722 0.608 0.528 8.1 0.3 ?
12 0.778 0.392 0.028 8.1 0.3 ?

_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_PTC-68R
_database_code_depnum_ccdc_archive 'CCDC 1973838'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_audit_creation_date             2020-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H110 N6 O30 Ti9'
_chemical_formula_sum            'C62 H110 N6 O30 Ti9'
_chemical_formula_weight         1850.65
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.6676(2)
_cell_length_b                   25.0164(4)
_cell_length_c                   25.7877(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8817.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.9010
_cell_measurement_theta_min      2.1880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32142
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.220
_oxdiff_exptl_absorpt_empirical_full_max 4.101
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52627
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.319
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                13626
_reflns_number_total             15338
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 5374 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.093(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         15338
_refine_ls_number_restraints     731
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.086
_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)+(0.0790P)²+4.9280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1333
_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
 C2-C6
 1.5 with sigma of 0.01
 H16B-H30
 2.45 with sigma of 0.01
 C30-C33
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C1, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O26, C31
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0004
4. Uiso/Uaniso restraints and constraints
C31 \\sim O26 \\sim C20 \\sim C1: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C62 \\sim C61 \\sim C60 \\sim C59 \\sim C58 \\sim C57 \\sim C56 \\sim C55 \\sim
C54 \\sim C53 \\sim C52 \\sim C51 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim
C46 \\sim C45 \\sim C44 \\sim C43 \\sim C42 \\sim C41 \\sim C40 \\sim C39 \\sim
C38 \\sim C37 \\sim C36 \\sim C35 \\sim C34 \\sim C33 \\sim C32 \\sim C31 \\sim
C30 \\sim C29 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C24 \\sim C23 \\sim
C22 \\sim C21 \\sim C20 \\sim C19 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim
C14 \\sim C13 \\sim C12 \\sim C11 \\sim C10 \\sim C9 \\sim C8 \\sim C7 \\sim C6
\\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1: within 3.8A with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) = Uanis(C6) = Uanis(C2) = Uanis(C3)
Uanis(C31) = Uanis(C20) = Uanis(C1)
Uanis(C30) = Uanis(C16)
5.a Ternary CH refined with riding coordinates:
 C41(H41), C34(H34), C31(H31), C30(H30), C28(H28), C27(H27), C26(H26),
 C25(H25), C23(H23), C12(H12), C6(H6), C5(H5)
5.b Me refined with riding coordinates:
 C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C43(H43A,H43B,H43C), C42(H42A,H42B,
 H42C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C33(H33A,
 H33B,H33C), C32(H32A,H32B,H32C), C29(H29A,H29B,H29C), C24(H24A,H24B,H24C),
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C15(H15A,
 H15B,H15C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C),
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C4(H4A,
 H4B,H4C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
5.c Aromatic/amide H refined with riding coordinates:
 C62(H62), C59(H59), C58(H58), C57(H57), C49(H49), C47(H47), C44(H44), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ti9 Ti 0.62365(8) 0.64637(4) 0.35900(4) 0.0282(2) Uani 1 1 d . . . . .
Ti8 Ti 0.67959(8) 0.64578(4) 0.14678(4) 0.0293(2) Uani 1 1 d . . . . .
Ti7 Ti 0.44264(8) 0.60077(4) 0.19048(4) 0.0333(3) Uani 1 1 d . . . . .
Ti6 Ti 0.65406(8) 0.59377(4) 0.25284(3) 0.0272(2) Uani 1 1 d . . . . .
Ti5 Ti 0.90403(9) 0.70683(4) 0.10522(4) 0.0370(3) Uani 1 1 d . . . . .
Ti4 Ti 0.39034(9) 0.69540(4) 0.40233(4) 0.0354(3) Uani 1 1 d . . . . .
Ti3 Ti 0.86204(8) 0.60911(4) 0.31698(4) 0.0336(2) Uani 1 1 d . . . . .
Ti2 Ti 0.42056(8) 0.60584(4) 0.32042(4) 0.0317(2) Uani 1 1 d . . . . .
Ti1 Ti 0.88835(8) 0.61622(4) 0.18755(4) 0.0349(3) Uani 1 1 d . . . . .
O30 O 0.3471(4) 0.65812(18) 0.45826(16) 0.0458(11) Uani 1 1 d . . . . .
O29 O 0.8527(3) 0.66752(19) 0.36605(17) 0.0460(11) Uani 1 1 d . . . . .
O28 O 0.9519(4) 0.67064(19) 0.05007(17) 0.0508(12) Uani 1 1 d . . . . .
O27 O 0.3403(4) 0.5693(2) 0.15912(18) 0.0518(12) Uani 1 1 d . . . . .
O26 O 0.3195(4) 0.7557(2) 0.4124(2) 0.0595(13) Uani 1 1 d . U . . .
O25 O 0.9588(4) 0.57987(19) 0.35474(17) 0.0470(11) Uani 1 1 d . . . . .
O24 O 0.9850(3) 0.66772(19) 0.15965(17) 0.0475(12) Uani 1 1 d . . . . .
O23 O 0.6600(3) 0.59531(17) 0.40329(15) 0.0401(10) Uani 1 1 d . . . . .
O22 O 0.4484(3) 0.65400(19) 0.13537(16) 0.0447(11) Uani 1 1 d . . . . .
O21 O 0.4840(3) 0.64093(16) 0.37777(14) 0.0322(9) Uani 1 1 d . . . . .
O20 O 0.3132(3) 0.64996(18) 0.34984(16) 0.0411(10) Uani 1 1 d . . . . .
O19 O 0.5870(3) 0.70971(15) 0.31106(15) 0.0340(9) Uani 1 1 d . . . . .
O18 O 0.8191(3) 0.64878(16) 0.13054(14) 0.0346(9) Uani 1 1 d . . . . .
O17 O 0.8176(3) 0.53334(17) 0.30623(18) 0.0421(10) Uani 1 1 d . . . . .
O16 O 0.6991(3) 0.71255(16) 0.19247(15) 0.0350(9) Uani 1 1 d . . . . .
O15 O 0.6537(4) 0.59232(16) 0.10358(15) 0.0423(11) Uani 1 1 d . . . . .
O14 O 0.3947(3) 0.62259(17) 0.25197(15) 0.0386(10) Uani 1 1 d . . . . .
O13 O 0.9690(4) 0.76936(18) 0.09626(19) 0.0498(12) Uani 1 1 d . . . . .
O12 O 0.4327(4) 0.73456(19) 0.33053(18) 0.0486(12) Uani 1 1 d . . . . .
O11 O 0.3838(4) 0.53984(18) 0.33516(19) 0.0514(12) Uani 1 1 d . . . . .
O10 O 0.5785(3) 0.62484(15) 0.20082(13) 0.0315(9) Uani 1 1 d . . . . .
O9 O 0.4955(4) 0.52736(16) 0.20084(17) 0.0413(10) Uani 1 1 d . . . . .
O8 O 0.8476(4) 0.7466(2) 0.17468(18) 0.0536(13) Uani 1 1 d . . . . .
O7 O 0.9164(3) 0.62949(18) 0.25682(16) 0.0437(11) Uani 1 1 d . . . . .
O6 O 0.5086(4) 0.72554(19) 0.43348(18) 0.0473(12) Uani 1 1 d . . . . .
O5 O 0.9385(6) 0.5541(3) 0.1706(3) 0.0962(14) Uani 1 1 d . . . . .
O4 O 0.5574(3) 0.59661(15) 0.30541(14) 0.0324(9) Uani 1 1 d . . . . .
O3 O 0.7825(4) 0.7298(2) 0.07205(18) 0.0498(12) Uani 1 1 d . . . . .
O2 O 0.7261(3) 0.62881(15) 0.30463(14) 0.0316(9) Uani 1 1 d . . . . .
O1 O 0.7535(3) 0.60103(15) 0.20234(15) 0.0336(9) Uani 1 1 d . . . . .
N6 N 0.5325(4) 0.6766(2) 0.11983(18) 0.0365(12) Uani 1 1 d . . . . .
N5 N 0.7335(4) 0.52509(19) 0.27993(19) 0.0352(12) Uani 1 1 d . . . . .
N4 N 0.5825(4) 0.52258(19) 0.22614(18) 0.0355(12) Uani 1 1 d . . . . .
N3 N 0.7644(4) 0.6862(2) 0.38234(19) 0.0377(12) Uani 1 1 d . . . . .
C62 C 0.4135(6) 0.7674(3) 0.2264(3) 0.0493(12) Uani 1 1 d . U . . .
H62 H 0.359573 0.749541 0.239932 0.059 Uiso 1 1 calc R . . . .
C61 C 0.6150(6) 0.4755(2) 0.2389(3) 0.0433(14) Uani 1 1 d . U . . .
C60 C 0.5269(6) 0.7070(3) 0.0791(2) 0.0462(13) Uani 1 1 d . U . . .
N2 N 0.6951(4) 0.7086(2) 0.08485(19) 0.0386(12) Uani 1 1 d . . . . .
C59 C 0.6739(6) 0.8318(3) 0.3091(2) 0.0487(11) Uani 1 1 d . U . . .
H59 H 0.615081 0.845973 0.320969 0.058 Uiso 1 1 calc R . . . .
C58 C 0.5722(6) 0.8216(3) 0.1865(2) 0.0476(10) Uani 1 1 d . U . . .
H58 H 0.625324 0.839889 0.172721 0.057 Uiso 1 1 calc R . . . .
C57 C 0.7604(6) 0.8416(3) 0.3366(3) 0.0535(12) Uani 1 1 d . U . . .
H57 H 0.759111 0.862093 0.366723 0.064 Uiso 1 1 calc R . . . .
C56 C 0.7040(6) 0.4775(3) 0.2685(3) 0.0464(15) Uani 1 1 d . U . . .
C55 C 0.5024(6) 0.7669(3) 0.2536(2) 0.0432(10) Uani 1 1 d . U . . .
C54 C 0.5825(6) 0.7947(3) 0.2343(2) 0.0439(10) Uani 1 1 d . U . . .
C53 C 0.7659(6) 0.7207(3) 0.4205(3) 0.0451(13) Uani 1 1 d . U . . .
C52 C 0.6753(6) 0.8012(3) 0.2641(2) 0.0450(10) Uani 1 1 d . U . . .
N1 N 0.5988(4) 0.7096(2) 0.41901(18) 0.0394(12) Uani 1 1 d . . . . .
C51 C 0.6196(5) 0.7291(3) 0.0620(2) 0.0436(14) Uani 1 1 d . U . . .
C50 C 0.6711(6) 0.7368(3) 0.4384(2) 0.0451(15) Uani 1 1 d . U . . .
C49 C 0.4859(6) 0.8211(3) 0.1602(3) 0.0529(12) Uani 1 1 d . U . . .
H49 H 0.481142 0.839164 0.128818 0.063 Uiso 1 1 calc R . . . .
C48 C 0.5637(6) 0.4252(3) 0.2234(3) 0.0579(18) Uani 1 1 d . U . . .
H48A H 0.599097 0.394964 0.236539 0.087 Uiso 1 1 calc R . . . .
H48B H 0.498669 0.425221 0.237543 0.087 Uiso 1 1 calc R . . . .
H48C H 0.560286 0.423179 0.186306 0.087 Uiso 1 1 calc R . . . .
C47 C 0.4048(6) 0.7942(3) 0.1796(3) 0.0534(12) Uani 1 1 d . U . . .
H47 H 0.345942 0.794108 0.161460 0.064 Uiso 1 1 calc R . . . .
C46 C 0.4307(6) 0.7181(3) 0.0528(3) 0.0605(18) Uani 1 1 d . U . . .
H46A H 0.441249 0.741261 0.023660 0.091 Uiso 1 1 calc R . . . .
H46B H 0.402380 0.685143 0.041196 0.091 Uiso 1 1 calc R . . . .
H46C H 0.387095 0.735153 0.076921 0.091 Uiso 1 1 calc R . . . .
C45 C 0.7643(6) 0.7797(3) 0.2474(3) 0.0451(11) Uani 1 1 d . U . . .
C44 C 0.8452(6) 0.8212(3) 0.3193(3) 0.0563(12) Uani 1 1 d . U . . .
H44 H 0.902780 0.827733 0.337477 0.068 Uiso 1 1 calc R . . . .
C43 C 0.1812(6) 0.6113(4) 0.3003(3) 0.072(2) Uani 1 1 d . U . . .
H43A H 0.116779 0.618185 0.287116 0.108 Uiso 1 1 calc R . . . .
H43B H 0.224778 0.603930 0.272018 0.108 Uiso 1 1 calc R . . . .
H43C H 0.179141 0.580935 0.323135 0.108 Uiso 1 1 calc R . . . .
C42 C 0.6558(7) 0.7811(3) 0.4765(3) 0.065(2) Uani 1 1 d . U . . .
H42A H 0.717972 0.796051 0.486059 0.098 Uiso 1 1 calc R . . . .
H42B H 0.615770 0.808333 0.461169 0.098 Uiso 1 1 calc R . . . .
H42C H 0.623968 0.767265 0.506880 0.098 Uiso 1 1 calc R . . . .
C41 C 0.3619(8) 0.6052(4) 0.4769(3) 0.075(2) Uani 1 1 d . U . . .
H41 H 0.403145 0.586011 0.451960 0.090 Uiso 1 1 calc R . . . .
C40 C 0.7593(7) 0.4278(3) 0.2847(4) 0.067(2) Uani 1 1 d . U . . .
H40A H 0.725236 0.396707 0.272469 0.100 Uiso 1 1 calc R . . . .
H40B H 0.823841 0.428625 0.270090 0.100 Uiso 1 1 calc R . . . .
H40C H 0.763791 0.426583 0.321846 0.100 Uiso 1 1 calc R . . . .
C39 C 0.6300(7) 0.7720(3) 0.0222(3) 0.071(2) Uani 1 1 d . U . . .
H39A H 0.566412 0.782102 0.009709 0.107 Uiso 1 1 calc R . . . .
H39B H 0.661409 0.802536 0.037416 0.107 Uiso 1 1 calc R . . . .
H39C H 0.668767 0.759050 -0.006182 0.107 Uiso 1 1 calc R . . . .
C38 C 0.5084(6) 0.7351(3) 0.3027(2) 0.0426(11) Uani 1 1 d . U . . .
C37 C 0.8594(6) 0.7405(3) 0.4433(3) 0.0630(19) Uani 1 1 d . U . . .
H37A H 0.845271 0.765345 0.470707 0.095 Uiso 1 1 calc R . . . .
H37B H 0.895941 0.710943 0.456951 0.095 Uiso 1 1 calc R . . . .
H37C H 0.897067 0.758104 0.416924 0.095 Uiso 1 1 calc R . . . .
C36 C 0.8477(6) 0.7906(3) 0.2748(3) 0.0527(12) Uani 1 1 d . U . . .
H36 H 0.907251 0.777124 0.263191 0.063 Uiso 1 1 calc R . . . .
C35 C 0.7702(6) 0.7440(3) 0.2007(2) 0.0449(11) Uani 1 1 d . U . . .
C34 C 0.9273(8) 0.6206(4) 0.0272(4) 0.079(3) Uani 1 1 d . U . . .
H34 H 0.887134 0.601750 0.052795 0.095 Uiso 1 1 calc R . . . .
C33 C 0.9677(12) 0.5818(5) 0.4488(3) 0.126(4) Uani 1 1 d D U . . .
H33A H 0.974022 0.557452 0.477375 0.188 Uiso 1 1 calc R . . . .
H33B H 1.021712 0.606332 0.448944 0.188 Uiso 1 1 calc R . . . .
H33C H 0.907527 0.601345 0.452066 0.188 Uiso 1 1 calc R . . . .
C32 C 1.1519(7) 0.6797(5) 0.1302(4) 0.083(3) Uani 1 1 d . U . . .
H32A H 1.217914 0.683866 0.142229 0.125 Uiso 1 1 calc R . . . .
H32B H 1.147380 0.648267 0.108981 0.125 Uiso 1 1 calc R . . . .
H32C H 1.133293 0.710444 0.110302 0.125 Uiso 1 1 calc R . . . .
C31 C 0.3086(12) 0.8089(5) 0.3957(7) 0.137(2) Uani 1 1 d . U . . .
H31 H 0.319611 0.808465 0.358111 0.165 Uiso 1 1 calc R . . . .
C30 C 0.9673(13) 0.5528(5) 0.4017(4) 0.138(3) Uani 1 1 d D U . . .
H30 H 0.901775 0.537067 0.403682 0.166 Uiso 1 1 calc DR . . . .
C29 C 0.3052(12) 0.5630(5) 0.0688(4) 0.131(4) Uani 1 1 d . U . . .
H29A H 0.273433 0.540055 0.044164 0.197 Uiso 1 1 calc R . . . .
H29B H 0.274372 0.597467 0.068525 0.197 Uiso 1 1 calc R . . . .
H29C H 0.372957 0.566737 0.059761 0.197 Uiso 1 1 calc R . . . .
C28 C 1.0844(6) 0.6741(4) 0.1761(3) 0.063(2) Uani 1 1 d . U . . .
H28 H 1.103465 0.641976 0.195396 0.075 Uiso 1 1 calc R . . . .
C27 C 0.2973(13) 0.5400(5) 0.1200(4) 0.130(4) Uani 1 1 d . U . . .
H27 H 0.228268 0.547413 0.127223 0.156 Uiso 1 1 calc R . . . .
C26 C 0.9760(9) 0.8226(4) 0.1101(5) 0.099(3) Uani 1 1 d . U . . .
H26 H 0.965745 0.823312 0.147753 0.119 Uiso 1 1 calc R . . . .
C25 C 0.6248(8) 0.5521(4) 0.4323(3) 0.074(2) Uani 1 1 d . U . . .
H25 H 0.554605 0.558140 0.437255 0.089 Uiso 1 1 calc R . . . .
C24 C 1.0930(7) 0.7220(4) 0.2124(4) 0.085(3) Uani 1 1 d . U . . .
H24A H 1.159799 0.725957 0.223198 0.128 Uiso 1 1 calc R . . . .
H24B H 1.072369 0.753719 0.194510 0.128 Uiso 1 1 calc R . . . .
H24C H 1.052247 0.716444 0.242200 0.128 Uiso 1 1 calc R . . . .
C23 C 0.3669(10) 0.4848(3) 0.3324(4) 0.094(3) Uani 1 1 d . U . . .
H23 H 0.430741 0.470137 0.322618 0.113 Uiso 1 1 calc R . . . .
C22 C 0.6688(9) 0.5513(5) 0.4841(4) 0.101(3) Uani 1 1 d . U . . .
H22A H 0.643658 0.521390 0.503318 0.152 Uiso 1 1 calc R . . . .
H22B H 0.738542 0.548117 0.481082 0.152 Uiso 1 1 calc R . . . .
H22C H 0.652946 0.583835 0.501984 0.152 Uiso 1 1 calc R . . . .
C21 C 0.3474(11) 0.4604(4) 0.3804(4) 0.108(3) Uani 1 1 d . U . . .
H21A H 0.336640 0.422846 0.375317 0.162 Uiso 1 1 calc R . . . .
H21B H 0.402193 0.465503 0.403176 0.162 Uiso 1 1 calc R . . . .
H21C H 0.290102 0.476200 0.395526 0.162 Uiso 1 1 calc R . . . .
C20 C 0.3875(12) 0.8422(4) 0.4179(6) 0.137(2) Uani 1 1 d . U . . .
H20A H 0.449698 0.825961 0.410912 0.206 Uiso 1 1 calc R . . . .
H20B H 0.385502 0.877186 0.402629 0.206 Uiso 1 1 calc R . . . .
H20C H 0.378428 0.845165 0.454750 0.206 Uiso 1 1 calc R . . . .
C19 C 1.0727(10) 0.8447(4) 0.1023(6) 0.123(4) Uani 1 1 d . U . . .
H19A H 1.073119 0.881546 0.112599 0.185 Uiso 1 1 calc R . . . .
H19B H 1.119128 0.825126 0.122861 0.185 Uiso 1 1 calc R . . . .
H19C H 1.090048 0.841928 0.066360 0.185 Uiso 1 1 calc R . . . .
C18 C 0.6547(12) 0.4995(4) 0.0926(5) 0.123(4) Uani 1 1 d . U . . .
H18A H 0.662183 0.472307 0.066624 0.184 Uiso 1 1 calc R . . . .
H18B H 0.704455 0.495353 0.118527 0.184 Uiso 1 1 calc R . . . .
H18C H 0.591367 0.496280 0.108410 0.184 Uiso 1 1 calc R . . . .
C17 C 0.8609(10) 0.6323(5) -0.0178(4) 0.110(3) Uani 1 1 d . U . . .
H17A H 0.842638 0.599415 -0.034329 0.165 Uiso 1 1 calc R . . . .
H17B H 0.803310 0.650301 -0.005618 0.165 Uiso 1 1 calc R . . . .
H17C H 0.894453 0.654719 -0.042275 0.165 Uiso 1 1 calc R . . . .
C16 C 1.0317(12) 0.4982(5) 0.3906(4) 0.138(3) Uani 1 1 d . U . . .
H16A H 1.039016 0.478479 0.422364 0.207 Uiso 1 1 calc R . . . .
H16B H 0.998492 0.476437 0.365528 0.207 Uiso 1 1 calc DR . . . .
H16C H 1.095104 0.507828 0.377628 0.207 Uiso 1 1 calc R . . . .
C15 C 0.1491(7) 0.6791(5) 0.3681(4) 0.089(3) Uani 1 1 d . U . . .
H15A H 0.086108 0.684497 0.352507 0.133 Uiso 1 1 calc R . . . .
H15B H 0.143510 0.653749 0.395869 0.133 Uiso 1 1 calc R . . . .
H15C H 0.172845 0.712507 0.381558 0.133 Uiso 1 1 calc R . . . .
C14 C 0.2658(10) 0.5772(5) 0.4803(5) 0.113(3) Uani 1 1 d . U . . .
H14A H 0.275614 0.541450 0.492836 0.170 Uiso 1 1 calc R . . . .
H14B H 0.223592 0.596172 0.503670 0.170 Uiso 1 1 calc R . . . .
H14C H 0.236177 0.575880 0.446542 0.170 Uiso 1 1 calc R . . . .
C13 C 0.4142(11) 0.6083(5) 0.5262(4) 0.118(4) Uani 1 1 d . U . . .
H13A H 0.424778 0.572831 0.539413 0.177 Uiso 1 1 calc R . . . .
H13B H 0.476030 0.625611 0.521078 0.177 Uiso 1 1 calc R . . . .
H13C H 0.375961 0.628338 0.550669 0.177 Uiso 1 1 calc R . . . .
C12 C 0.2169(6) 0.6591(4) 0.3295(4) 0.074(2) Uani 1 1 d . U . . .
H12 H 0.223804 0.687633 0.303784 0.089 Uiso 1 1 calc R . . . .
C11 C 0.6344(9) 0.5021(4) 0.4019(4) 0.096(3) Uani 1 1 d . U . . .
H11A H 0.610157 0.472630 0.421997 0.145 Uiso 1 1 calc R . . . .
H11B H 0.597140 0.505189 0.370515 0.145 Uiso 1 1 calc R . . . .
H11C H 0.701952 0.496214 0.393622 0.145 Uiso 1 1 calc R . . . .
C10 C 1.0125(10) 0.5878(5) 0.0189(5) 0.113(3) Uani 1 1 d . U . . .
H10A H 0.993203 0.554511 0.003514 0.169 Uiso 1 1 calc R . . . .
H10B H 1.057153 0.605993 -0.003740 0.169 Uiso 1 1 calc R . . . .
H10C H 1.043961 0.581027 0.051579 0.169 Uiso 1 1 calc R . . . .
C9 C 0.3032(10) 0.4706(4) 0.2879(4) 0.106(3) Uani 1 1 d . U . . .
H9A H 0.293197 0.432650 0.287273 0.159 Uiso 1 1 calc R . . . .
H9B H 0.241278 0.488362 0.291460 0.159 Uiso 1 1 calc R . . . .
H9C H 0.333945 0.481708 0.256220 0.159 Uiso 1 1 calc R . . . .
C8 C 0.6129(12) 0.5640(5) 0.0196(4) 0.123(4) Uani 1 1 d . U . . .
H8A H 0.620729 0.534768 -0.004218 0.184 Uiso 1 1 calc R . . . .
H8B H 0.544498 0.569530 0.026213 0.184 Uiso 1 1 calc R . . . .
H8C H 0.640447 0.595802 0.004766 0.184 Uiso 1 1 calc R . . . .
C7 C 0.2979(13) 0.4850(4) 0.1270(5) 0.139(4) Uani 1 1 d . U . . .
H7A H 0.266641 0.468085 0.098013 0.208 Uiso 1 1 calc R . . . .
H7B H 0.364271 0.472703 0.129605 0.208 Uiso 1 1 calc R . . . .
H7C H 0.263322 0.476259 0.158260 0.208 Uiso 1 1 calc R . . . .
C6 C 0.9642(10) 0.5018(4) 0.1815(4) 0.0962(14) Uani 1 1 d D U . . .
H6 H 0.905320 0.492597 0.201284 0.115 Uiso 1 1 calc R . . . .
C5 C 0.6636(12) 0.5514(4) 0.0689(4) 0.104(3) Uani 1 1 d . U . . .
H5 H 0.732977 0.553065 0.059306 0.125 Uiso 1 1 calc R . . . .
C4 C 0.8949(11) 0.8532(4) 0.0884(6) 0.125(4) Uani 1 1 d . U . . .
H4A H 0.900938 0.890029 0.098378 0.187 Uiso 1 1 calc R . . . .
H4B H 0.896152 0.850550 0.051235 0.187 Uiso 1 1 calc R . . . .
H4C H 0.834111 0.839179 0.101162 0.187 Uiso 1 1 calc R . . . .
C3 C 1.0315(9) 0.4954(4) 0.2223(4) 0.0962(14) Uani 1 1 d . U . . .
H3A H 1.045026 0.458113 0.227189 0.144 Uiso 1 1 calc R . . . .
H3B H 1.091062 0.513890 0.214054 0.144 Uiso 1 1 calc R . . . .
H3C H 1.004313 0.509966 0.253642 0.144 Uiso 1 1 calc R . . . .
C2 C 0.9500(9) 0.4645(4) 0.1406(4) 0.0962(14) Uani 1 1 d D U . . .
H2A H 0.969815 0.429550 0.151916 0.144 Uiso 1 1 calc R . . . .
H2B H 0.882082 0.463736 0.131091 0.144 Uiso 1 1 calc R . . . .
H2C H 0.988486 0.474897 0.111142 0.144 Uiso 1 1 calc R . . . .
C1 C 0.2134(11) 0.8275(4) 0.4028(7) 0.137(2) Uani 1 1 d . U . . .
H1A H 0.208929 0.863813 0.390921 0.206 Uiso 1 1 calc R . . . .
H1B H 0.168750 0.805624 0.383460 0.206 Uiso 1 1 calc R . . . .
H1C H 0.196960 0.825989 0.438974 0.206 Uiso 1 1 calc R . . . .


_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
Ti9 Ti6 3.0659(13) . ?
Ti9 Ti2 3.1181(15) . ?
Ti9 O23 1.784(4) . ?
Ti9 O21 1.973(4) . ?
Ti9 O19 2.071(4) . ?
Ti9 O4 2.069(4) . ?
Ti9 O2 2.030(4) . ?
Ti9 N3 2.248(6) . ?
Ti9 N1 2.240(5) . ?
Ti8 Ti6 3.0487(13) . ?
Ti8 Ti1 3.1295(16) . ?
Ti8 O18 1.954(4) . ?
Ti8 O16 2.062(4) . ?
Ti8 O15 1.776(4) . ?
Ti8 O10 2.031(4) . ?
Ti8 O1 2.080(4) . ?
Ti8 N6 2.262(6) . ?
Ti8 N2 2.250(5) . ?
Ti7 Ti6 3.3115(15) . ?
Ti7 Ti2 3.3670(13) . ?
Ti7 O27 1.797(5) . ?
Ti7 O22 1.949(4) . ?
Ti7 O14 1.801(4) . ?
Ti7 O10 1.971(4) . ?
Ti7 O9 1.992(4) . ?
Ti6 Ti3 3.3112(15) . ?
Ti6 O10 1.862(4) . ?
Ti6 O4 1.894(4) . ?
Ti6 O2 1.876(4) . ?
Ti6 O1 1.891(4) . ?
Ti6 N5 2.149(5) . ?
Ti6 N4 2.145(5) . ?
Ti5 Ti1 3.1133(14) . ?
Ti5 O28 1.808(5) . ?
Ti5 O24 2.038(5) . ?
Ti5 O18 1.970(4) . ?
Ti5 O13 1.813(5) . ?
Ti5 O8 2.189(5) . ?
Ti5 O3 1.955(5) . ?
Ti4 Ti2 3.1068(14) . ?
Ti4 O30 1.816(4) . ?
Ti4 O26 1.812(5) . ?
Ti4 O21 1.974(4) . ?
Ti4 O20 2.058(4) . ?
Ti4 O12 2.173(4) . ?
Ti4 O6 1.956(5) . ?
Ti3 Ti1 3.3615(14) . ?
Ti3 O29 1.937(5) . ?
Ti3 O25 1.798(5) . ?
Ti3 O17 2.010(4) . ?
Ti3 O7 1.794(4) . ?
Ti3 O2 1.949(4) . ?
Ti2 O21 1.926(4) . ?
Ti2 O20 1.986(4) . ?
Ti2 O14 1.848(4) . ?
Ti2 O11 1.767(4) . ?
Ti2 O4 1.924(4) . ?
Ti1 O24 1.981(5) . ?
Ti1 O18 1.929(4) . ?
Ti1 O7 1.857(4) . ?
Ti1 O5 1.753(6) . ?
Ti1 O1 1.920(4) . ?
O30 C41 1.423(9) . ?
O29 N3 1.361(7) . ?
O28 C34 1.424(9) . ?
O27 C27 1.379(10) . ?
O26 C31 1.406(13) . ?
O25 C30 1.392(11) . ?
O24 C28 1.432(9) . ?
O23 C25 1.401(9) . ?
O22 N6 1.342(7) . ?
O20 C12 1.436(9) . ?
O19 C38 1.266(8) . ?
O17 N5 1.350(7) . ?
O16 C35 1.267(8) . ?
O15 C5 1.367(9) . ?
O13 C26 1.383(11) . ?
O12 C38 1.259(8) . ?
O11 C23 1.399(9) . ?
O9 N4 1.361(7) . ?
O8 C35 1.254(9) . ?
O6 N1 1.348(7) . ?
O5 C6 1.385(11) . ?
O3 N2 1.348(7) . ?
N6 C60 1.299(8) . ?
N5 C56 1.290(8) . ?
N4 C61 1.300(8) . ?
N3 C53 1.309(8) . ?
C62 H62 0.9300 . ?
C62 C55 1.404(10) . ?
C62 C47 1.385(9) . ?
C61 C56 1.437(11) . ?
C61 C48 1.495(9) . ?
C60 C51 1.451(10) . ?
C60 C46 1.505(10) . ?
N2 C51 1.294(9) . ?
C59 H59 0.9300 . ?
C59 C57 1.401(11) . ?
C59 C52 1.391(9) . ?
C58 H58 0.9300 . ?
C58 C54 1.411(9) . ?
C58 C49 1.359(10) . ?
C57 H57 0.9300 . ?
C57 C44 1.343(11) . ?
C56 C40 1.514(10) . ?
C55 C54 1.390(10) . ?
C55 C38 1.497(9) . ?
C54 C52 1.492(10) . ?
C53 C50 1.433(11) . ?
C53 C37 1.492(10) . ?
C52 C45 1.397(10) . ?
N1 C50 1.300(9) . ?
C51 C39 1.494(9) . ?
C50 C42 1.496(9) . ?
C49 H49 0.9300 . ?
C49 C47 1.390(11) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C47 H47 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C45 C36 1.369(10) . ?
C45 C35 1.502(9) . ?
C44 H44 0.9300 . ?
C44 C36 1.380(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C12 1.495(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41 0.9800 . ?
C41 C14 1.492(16) . ?
C41 C13 1.462(14) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 H36 0.9300 . ?
C34 H34 0.9800 . ?
C34 C17 1.501(15) . ?
C34 C10 1.441(15) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C30 1.415(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C28 1.506(12) . ?
C31 H31 0.9800 . ?
C31 C20 1.48(2) . ?
C31 C1 1.394(18) . ?
C30 H30 0.9800 . ?
C30 C16 1.650(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C27 1.444(15) . ?
C28 H28 0.9800 . ?
C28 C24 1.525(13) . ?
C27 H27 0.9800 . ?
C27 C7 1.386(15) . ?
C26 H26 0.9800 . ?
C26 C19 1.445(15) . ?
C26 C4 1.460(16) . ?
C25 H25 0.9800 . ?
C25 C22 1.465(13) . ?
C25 C11 1.480(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23 0.9800 . ?
C23 C21 1.405(14) . ?
C23 C9 1.483(14) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C5 1.440(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C12 1.449(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C5 1.482(15) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6 0.9800 . ?
C6 C3 1.408(14) . ?
C6 C2 1.422(10) . ?
C5 H5 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
Ti6 Ti9 Ti2 72.31(3) . . ?
O23 Ti9 Ti6 103.09(14) . . ?
O23 Ti9 Ti2 102.68(16) . . ?
O23 Ti9 O21 93.62(19) . . ?
O23 Ti9 O19 175.69(19) . . ?
O23 Ti9 O4 96.82(18) . . ?
O23 Ti9 O2 95.45(19) . . ?
O23 Ti9 N3 84.7(2) . . ?
O23 Ti9 N1 96.09(19) . . ?
O21 Ti9 Ti6 108.70(12) . . ?
O21 Ti9 Ti2 36.39(11) . . ?
O21 Ti9 O19 88.02(17) . . ?
O21 Ti9 O4 72.49(16) . . ?
O21 Ti9 O2 145.24(16) . . ?
O21 Ti9 N3 142.38(18) . . ?
O21 Ti9 N1 74.49(18) . . ?
O19 Ti9 Ti6 80.10(11) . . ?
O19 Ti9 Ti2 80.98(12) . . ?
O19 Ti9 N3 91.56(18) . . ?
O19 Ti9 N1 80.50(17) . . ?
O4 Ti9 Ti6 37.30(11) . . ?
O4 Ti9 Ti2 37.02(11) . . ?
O4 Ti9 O19 87.47(16) . . ?
O4 Ti9 N3 145.09(18) . . ?
O4 Ti9 N1 145.14(19) . . ?
O2 Ti9 Ti6 36.55(11) . . ?
O2 Ti9 Ti2 108.86(12) . . ?
O2 Ti9 O19 85.41(15) . . ?
O2 Ti9 O4 73.15(16) . . ?
O2 Ti9 N3 71.99(17) . . ?
O2 Ti9 N1 137.31(19) . . ?
N3 Ti9 Ti6 108.26(13) . . ?
N3 Ti9 Ti2 172.34(14) . . ?
N1 Ti9 Ti6 160.20(14) . . ?
N1 Ti9 Ti2 108.37(15) . . ?
N1 Ti9 N3 68.4(2) . . ?
Ti6 Ti8 Ti1 72.67(4) . . ?
O18 Ti8 Ti6 108.68(12) . . ?
O18 Ti8 Ti1 36.02(11) . . ?
O18 Ti8 O16 87.98(17) . . ?
O18 Ti8 O10 145.16(17) . . ?
O18 Ti8 O1 72.20(16) . . ?
O18 Ti8 N6 142.02(18) . . ?
O18 Ti8 N2 74.29(19) . . ?
O16 Ti8 Ti6 81.25(12) . . ?
O16 Ti8 Ti1 83.18(12) . . ?
O16 Ti8 O1 88.82(16) . . ?
O16 Ti8 N6 90.84(18) . . ?
O16 Ti8 N2 80.09(17) . . ?
O15 Ti8 Ti6 102.63(14) . . ?
O15 Ti8 Ti1 102.38(16) . . ?
O15 Ti8 O18 95.1(2) . . ?
O15 Ti8 O16 173.9(2) . . ?
O15 Ti8 O10 95.79(19) . . ?
O15 Ti8 O1 97.10(19) . . ?
O15 Ti8 N6 83.5(2) . . ?
O15 Ti8 N2 95.69(19) . . ?
O10 Ti8 Ti6 36.53(11) . . ?
O10 Ti8 Ti1 109.18(12) . . ?
O10 Ti8 O16 84.54(16) . . ?
O10 Ti8 O1 73.67(16) . . ?
O10 Ti8 N6 72.21(17) . . ?
O10 Ti8 N2 136.99(19) . . ?
O1 Ti8 Ti6 37.63(11) . . ?
O1 Ti8 Ti1 36.73(12) . . ?
O1 Ti8 N6 145.75(17) . . ?
O1 Ti8 N2 144.97(19) . . ?
N6 Ti8 Ti6 108.62(13) . . ?
N6 Ti8 Ti1 173.65(14) . . ?
N2 Ti8 Ti6 160.99(14) . . ?
N2 Ti8 Ti1 108.52(15) . . ?
N2 Ti8 N6 68.1(2) . . ?
Ti6 Ti7 Ti2 66.23(3) . . ?
O27 Ti7 Ti6 150.96(17) . . ?
O27 Ti7 Ti2 113.24(17) . . ?
O27 Ti7 O22 90.2(2) . . ?
O27 Ti7 O14 104.2(2) . . ?
O27 Ti7 O10 158.2(2) . . ?
O27 Ti7 O9 86.5(2) . . ?
O22 Ti7 Ti6 110.78(14) . . ?
O22 Ti7 Ti2 134.71(15) . . ?
O22 Ti7 O10 81.47(18) . . ?
O22 Ti7 O9 135.5(2) . . ?
O14 Ti7 Ti6 84.59(15) . . ?
O14 Ti7 Ti2 22.99(14) . . ?
O14 Ti7 O22 116.7(2) . . ?
O14 Ti7 O10 97.53(18) . . ?
O14 Ti7 O9 107.07(19) . . ?
O10 Ti7 Ti6 29.31(11) . . ?
O10 Ti7 Ti2 86.46(11) . . ?
O10 Ti7 O9 85.49(18) . . ?
O9 Ti7 Ti6 64.49(13) . . ?
O9 Ti7 Ti2 86.20(13) . . ?
Ti9 Ti6 Ti7 107.02(4) . . ?
Ti9 Ti6 Ti3 67.70(3) . . ?
Ti8 Ti6 Ti9 129.31(4) . . ?
Ti8 Ti6 Ti7 69.00(3) . . ?
Ti8 Ti6 Ti3 107.48(4) . . ?
Ti3 Ti6 Ti7 170.26(4) . . ?
O10 Ti6 Ti9 112.89(12) . . ?
O10 Ti6 Ti8 40.47(13) . . ?
O10 Ti6 Ti7 31.20(12) . . ?
O10 Ti6 Ti3 141.92(13) . . ?
O10 Ti6 O4 96.51(18) . . ?
O10 Ti6 O2 127.48(18) . . ?
O10 Ti6 O1 82.08(17) . . ?
O10 Ti6 N5 147.97(18) . . ?
O10 Ti6 N4 82.11(18) . . ?
O4 Ti6 Ti9 41.43(12) . . ?
O4 Ti6 Ti8 134.90(13) . . ?
O4 Ti6 Ti7 74.75(12) . . ?
O4 Ti6 Ti3 103.70(12) . . ?
O4 Ti6 N5 98.60(19) . . ?
O4 Ti6 N4 86.72(18) . . ?
O2 Ti6 Ti9 40.10(12) . . ?
O2 Ti6 Ti8 112.28(12) . . ?
O2 Ti6 Ti7 141.15(13) . . ?
O2 Ti6 Ti3 30.67(12) . . ?
O2 Ti6 O4 80.73(17) . . ?
O2 Ti6 O1 93.91(18) . . ?
O2 Ti6 N5 82.93(18) . . ?
O2 Ti6 N4 148.79(18) . . ?
O1 Ti6 Ti9 132.16(13) . . ?
O1 Ti6 Ti8 42.19(12) . . ?
O1 Ti6 Ti7 106.72(13) . . ?
O1 Ti6 Ti3 73.49(13) . . ?
O1 Ti6 O4 172.10(18) . . ?
O1 Ti6 N5 86.41(18) . . ?
O1 Ti6 N4 100.75(19) . . ?
N5 Ti6 Ti9 96.96(14) . . ?
N5 Ti6 Ti8 125.10(14) . . ?
N5 Ti6 Ti7 129.87(15) . . ?
N5 Ti6 Ti3 59.77(15) . . ?
N4 Ti6 Ti9 125.52(14) . . ?
N4 Ti6 Ti8 96.81(13) . . ?
N4 Ti6 Ti7 59.35(15) . . ?
N4 Ti6 Ti3 130.38(15) . . ?
N4 Ti6 N5 70.8(2) . . ?
O28 Ti5 Ti1 101.34(16) . . ?
O28 Ti5 O24 96.0(2) . . ?
O28 Ti5 O18 96.01(19) . . ?
O28 Ti5 O13 98.9(2) . . ?
O28 Ti5 O8 176.7(2) . . ?
O28 Ti5 O3 96.3(2) . . ?
O24 Ti5 Ti1 38.56(13) . . ?
O24 Ti5 O8 81.1(2) . . ?
O18 Ti5 Ti1 36.56(12) . . ?
O18 Ti5 O24 74.80(18) . . ?
O18 Ti5 O8 81.72(18) . . ?
O13 Ti5 Ti1 138.48(17) . . ?
O13 Ti5 O24 103.7(2) . . ?
O13 Ti5 O18 165.1(2) . . ?
O13 Ti5 O8 83.4(2) . . ?
O13 Ti5 O3 96.1(2) . . ?
O8 Ti5 Ti1 75.42(14) . . ?
O3 Ti5 Ti1 116.98(14) . . ?
O3 Ti5 O24 154.69(19) . . ?
O3 Ti5 O18 82.00(19) . . ?
O3 Ti5 O8 85.7(2) . . ?
O30 Ti4 Ti2 102.28(15) . . ?
O30 Ti4 O21 96.38(19) . . ?
O30 Ti4 O20 94.1(2) . . ?
O30 Ti4 O12 174.1(2) . . ?
O30 Ti4 O6 98.1(2) . . ?
O26 Ti4 Ti2 140.32(19) . . ?
O26 Ti4 O30 98.0(2) . . ?
O26 Ti4 O21 165.4(2) . . ?
O26 Ti4 O20 106.3(2) . . ?
O26 Ti4 O12 83.7(2) . . ?
O26 Ti4 O6 93.5(2) . . ?
O21 Ti4 Ti2 36.67(12) . . ?
O21 Ti4 O20 74.92(17) . . ?
O21 Ti4 O12 82.24(17) . . ?
O20 Ti4 Ti2 38.96(12) . . ?
O20 Ti4 O12 79.93(19) . . ?
O12 Ti4 Ti2 73.17(13) . . ?
O6 Ti4 Ti2 116.57(14) . . ?
O6 Ti4 O21 82.06(18) . . ?
O6 Ti4 O20 154.97(19) . . ?
O6 Ti4 O12 87.5(2) . . ?
Ti6 Ti3 Ti1 66.55(3) . . ?
O29 Ti3 Ti6 110.92(14) . . ?
O29 Ti3 Ti1 128.00(15) . . ?
O29 Ti3 O17 141.4(2) . . ?
O29 Ti3 O2 81.55(18) . . ?
O25 Ti3 Ti6 148.75(17) . . ?
O25 Ti3 Ti1 118.72(16) . . ?
O25 Ti3 O29 90.1(2) . . ?
O25 Ti3 O17 85.0(2) . . ?
O25 Ti3 O2 153.2(2) . . ?
O17 Ti3 Ti6 64.03(13) . . ?
O17 Ti3 Ti1 86.86(14) . . ?
O7 Ti3 Ti6 87.49(15) . . ?
O7 Ti3 Ti1 23.37(14) . . ?
O7 Ti3 O29 112.2(2) . . ?
O7 Ti3 O25 106.2(2) . . ?
O7 Ti3 O17 105.9(2) . . ?
O7 Ti3 O2 100.46(19) . . ?
O2 Ti3 Ti6 29.42(11) . . ?
O2 Ti3 Ti1 85.78(11) . . ?
O2 Ti3 O17 85.84(17) . . ?
Ti9 Ti2 Ti7 104.48(4) . . ?
Ti4 Ti2 Ti9 70.54(4) . . ?
Ti4 Ti2 Ti7 135.70(4) . . ?
O21 Ti2 Ti9 37.43(12) . . ?
O21 Ti2 Ti7 137.81(13) . . ?
O21 Ti2 Ti4 37.74(13) . . ?
O21 Ti2 O20 77.65(18) . . ?
O20 Ti2 Ti9 110.78(14) . . ?
O20 Ti2 Ti7 117.85(13) . . ?
O20 Ti2 Ti4 40.66(13) . . ?
O14 Ti2 Ti9 113.65(15) . . ?
O14 Ti2 Ti7 22.36(14) . . ?
O14 Ti2 Ti4 117.40(14) . . ?
O14 Ti2 O21 135.72(18) . . ?
O14 Ti2 O20 95.60(19) . . ?
O14 Ti2 O4 91.19(19) . . ?
O11 Ti2 Ti9 119.23(18) . . ?
O11 Ti2 Ti7 101.79(17) . . ?
O11 Ti2 Ti4 119.33(17) . . ?
O11 Ti2 O21 112.9(2) . . ?
O11 Ti2 O20 103.1(2) . . ?
O11 Ti2 O14 111.3(2) . . ?
O11 Ti2 O4 102.0(2) . . ?
O4 Ti2 Ti9 40.34(11) . . ?
O4 Ti2 Ti7 73.02(12) . . ?
O4 Ti2 Ti4 110.65(12) . . ?
O4 Ti2 O21 76.79(17) . . ?
O4 Ti2 O20 149.48(19) . . ?
Ti8 Ti1 Ti3 104.39(4) . . ?
Ti5 Ti1 Ti8 70.22(4) . . ?
Ti5 Ti1 Ti3 136.30(5) . . ?
O24 Ti1 Ti8 109.41(15) . . ?
O24 Ti1 Ti5 39.88(14) . . ?
O24 Ti1 Ti3 117.81(14) . . ?
O18 Ti1 Ti8 36.57(12) . . ?
O18 Ti1 Ti5 37.48(13) . . ?
O18 Ti1 Ti3 136.61(13) . . ?
O18 Ti1 O24 77.02(19) . . ?
O7 Ti1 Ti8 117.97(16) . . ?
O7 Ti1 Ti5 120.77(14) . . ?
O7 Ti1 Ti3 22.54(14) . . ?
O7 Ti1 O24 95.5(2) . . ?
O7 Ti1 O18 139.4(2) . . ?
O7 Ti1 O1 92.43(19) . . ?
O5 Ti1 Ti8 118.8(3) . . ?
O5 Ti1 Ti5 116.6(3) . . ?
O5 Ti1 Ti3 104.1(2) . . ?
O5 Ti1 O24 103.0(3) . . ?
O5 Ti1 O18 112.0(3) . . ?
O5 Ti1 O7 108.6(3) . . ?
O5 Ti1 O1 104.4(3) . . ?
O1 Ti1 Ti8 40.39(12) . . ?
O1 Ti1 Ti5 110.22(12) . . ?
O1 Ti1 Ti3 71.92(12) . . ?
O1 Ti1 O24 147.26(19) . . ?
O1 Ti1 O18 76.36(17) . . ?
C41 O30 Ti4 134.4(5) . . ?
N3 O29 Ti3 121.3(4) . . ?
C34 O28 Ti5 132.9(5) . . ?
C27 O27 Ti7 153.4(9) . . ?
C31 O26 Ti4 143.1(8) . . ?
C30 O25 Ti3 136.9(8) . . ?
Ti1 O24 Ti5 101.6(2) . . ?
C28 O24 Ti5 131.8(4) . . ?
C28 O24 Ti1 126.7(4) . . ?
C25 O23 Ti9 143.1(6) . . ?
N6 O22 Ti7 122.7(4) . . ?
Ti9 O21 Ti4 131.2(2) . . ?
Ti2 O21 Ti9 106.18(18) . . ?
Ti2 O21 Ti4 105.6(2) . . ?
Ti2 O20 Ti4 100.4(2) . . ?
C12 O20 Ti4 128.5(5) . . ?
C12 O20 Ti2 128.8(5) . . ?
C38 O19 Ti9 133.7(4) . . ?
Ti8 O18 Ti5 132.4(2) . . ?
Ti1 O18 Ti8 107.40(18) . . ?
Ti1 O18 Ti5 106.0(2) . . ?
N5 O17 Ti3 118.1(3) . . ?
C35 O16 Ti8 134.2(4) . . ?
C5 O15 Ti8 162.8(8) . . ?
Ti7 O14 Ti2 134.7(3) . . ?
C26 O13 Ti5 146.3(6) . . ?
C38 O12 Ti4 135.2(4) . . ?
C23 O11 Ti2 163.0(6) . . ?
Ti7 O10 Ti8 128.82(19) . . ?
Ti6 O10 Ti8 103.0(2) . . ?
Ti6 O10 Ti7 119.49(19) . . ?
N4 O9 Ti7 117.5(3) . . ?
C35 O8 Ti5 135.4(4) . . ?
Ti3 O7 Ti1 134.1(3) . . ?
N1 O6 Ti4 121.9(3) . . ?
C6 O5 Ti1 152.4(7) . . ?
Ti6 O4 Ti9 101.27(18) . . ?
Ti6 O4 Ti2 145.7(2) . . ?
Ti2 O4 Ti9 102.64(17) . . ?
N2 O3 Ti5 122.0(4) . . ?
Ti6 O2 Ti9 103.35(19) . . ?
Ti6 O2 Ti3 119.9(2) . . ?
Ti3 O2 Ti9 126.85(19) . . ?
Ti6 O1 Ti8 100.19(19) . . ?
Ti6 O1 Ti1 147.7(2) . . ?
Ti1 O1 Ti8 102.88(17) . . ?
O22 N6 Ti8 121.7(3) . . ?
C60 N6 Ti8 120.1(5) . . ?
C60 N6 O22 115.9(6) . . ?
O17 N5 Ti6 118.1(3) . . ?
C56 N5 Ti6 120.3(5) . . ?
C56 N5 O17 121.5(5) . . ?
O9 N4 Ti6 118.6(3) . . ?
C61 N4 Ti6 121.0(5) . . ?
C61 N4 O9 120.0(5) . . ?
O29 N3 Ti9 121.6(4) . . ?
C53 N3 Ti9 120.5(5) . . ?
C53 N3 O29 116.4(6) . . ?
C55 C62 H62 119.5 . . ?
C47 C62 H62 119.5 . . ?
C47 C62 C55 121.0(7) . . ?
N4 C61 C56 113.1(6) . . ?
N4 C61 C48 122.3(7) . . ?
C56 C61 C48 124.6(6) . . ?
N6 C60 C51 114.6(6) . . ?
N6 C60 C46 121.6(7) . . ?
C51 C60 C46 123.7(6) . . ?
O3 N2 Ti8 122.2(4) . . ?
C51 N2 Ti8 121.6(4) . . ?
C51 N2 O3 116.0(5) . . ?
C57 C59 H59 119.8 . . ?
C52 C59 H59 119.8 . . ?
C52 C59 C57 120.5(7) . . ?
C54 C58 H58 119.4 . . ?
C49 C58 H58 119.4 . . ?
C49 C58 C54 121.2(7) . . ?
C59 C57 H57 120.2 . . ?
C44 C57 C59 119.6(6) . . ?
C44 C57 H57 120.2 . . ?
N5 C56 C61 114.7(6) . . ?
N5 C56 C40 122.6(7) . . ?
C61 C56 C40 122.7(6) . . ?
C62 C55 C38 118.5(7) . . ?
C54 C55 C62 119.8(6) . . ?
C54 C55 C38 121.7(7) . . ?
C58 C54 C52 118.9(6) . . ?
C55 C54 C58 118.2(7) . . ?
C55 C54 C52 122.7(6) . . ?
N3 C53 C50 114.4(6) . . ?
N3 C53 C37 122.0(7) . . ?
C50 C53 C37 123.6(6) . . ?
C59 C52 C54 118.5(7) . . ?
C59 C52 C45 118.8(7) . . ?
C45 C52 C54 122.7(6) . . ?
O6 N1 Ti9 122.6(4) . . ?
C50 N1 Ti9 121.3(5) . . ?
C50 N1 O6 115.8(5) . . ?
C60 C51 C39 124.5(7) . . ?
N2 C51 C60 114.0(5) . . ?
N2 C51 C39 121.5(7) . . ?
C53 C50 C42 123.1(7) . . ?
N1 C50 C53 114.6(6) . . ?
N1 C50 C42 122.3(7) . . ?
C58 C49 H49 119.4 . . ?
C58 C49 C47 121.1(7) . . ?
C47 C49 H49 119.4 . . ?
C61 C48 H48A 109.5 . . ?
C61 C48 H48B 109.5 . . ?
C61 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C62 C47 C49 118.6(7) . . ?
C62 C47 H47 120.7 . . ?
C49 C47 H47 120.7 . . ?
C60 C46 H46A 109.5 . . ?
C60 C46 H46B 109.5 . . ?
C60 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C45 C35 121.5(6) . . ?
C36 C45 C52 119.3(6) . . ?
C36 C45 C35 119.2(7) . . ?
C57 C44 H44 119.7 . . ?
C57 C44 C36 120.6(7) . . ?
C36 C44 H44 119.7 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C12 C43 H43A 109.5 . . ?
C12 C43 H43B 109.5 . . ?
C12 C43 H43C 109.5 . . ?
C50 C42 H42A 109.5 . . ?
C50 C42 H42B 109.5 . . ?
C50 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O30 C41 H41 108.4 . . ?
O30 C41 C14 109.4(9) . . ?
O30 C41 C13 108.3(9) . . ?
C14 C41 H41 108.4 . . ?
C13 C41 H41 108.4 . . ?
C13 C41 C14 113.8(9) . . ?
C56 C40 H40A 109.5 . . ?
C56 C40 H40B 109.5 . . ?
C56 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C51 C39 H39A 109.5 . . ?
C51 C39 H39B 109.5 . . ?
C51 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O19 C38 C55 117.2(6) . . ?
O12 C38 O19 126.5(6) . . ?
O12 C38 C55 116.2(6) . . ?
C53 C37 H37A 109.5 . . ?
C53 C37 H37B 109.5 . . ?
C53 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C45 C36 C44 121.3(8) . . ?
C45 C36 H36 119.4 . . ?
C44 C36 H36 119.4 . . ?
O16 C35 C45 117.5(6) . . ?
O8 C35 O16 126.1(6) . . ?
O8 C35 C45 116.4(6) . . ?
O28 C34 H34 106.1 . . ?
O28 C34 C17 107.0(8) . . ?
O28 C34 C10 111.8(9) . . ?
C17 C34 H34 106.1 . . ?
C10 C34 H34 106.1 . . ?
C10 C34 C17 119.0(9) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
O26 C31 H31 106.1 . . ?
O26 C31 C20 109.6(12) . . ?
C20 C31 H31 106.1 . . ?
C1 C31 O26 112.0(13) . . ?
C1 C31 H31 106.1 . . ?
C1 C31 C20 116.1(13) . . ?
O25 C30 C33 119.8(10) . . ?
O25 C30 H30 99.4 . . ?
O25 C30 C16 107.3(8) . . ?
C33 C30 H30 99.4 . . ?
C33 C30 C16 124.8(11) . . ?
C16 C30 H30 99.4 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
O24 C28 C32 111.0(7) . . ?
O24 C28 H28 108.2 . . ?
O24 C28 C24 110.0(7) . . ?
C32 C28 H28 108.2 . . ?
C32 C28 C24 111.2(8) . . ?
C24 C28 H28 108.2 . . ?
O27 C27 C29 115.1(10) . . ?
O27 C27 H27 99.8 . . ?
O27 C27 C7 115.4(10) . . ?
C29 C27 H27 99.8 . . ?
C7 C27 C29 121.0(12) . . ?
C7 C27 H27 99.8 . . ?
O13 C26 H26 105.2 . . ?
O13 C26 C19 113.3(10) . . ?
O13 C26 C4 110.6(10) . . ?
C19 C26 H26 105.2 . . ?
C19 C26 C4 116.2(10) . . ?
C4 C26 H26 105.2 . . ?
O23 C25 H25 106.6 . . ?
O23 C25 C22 110.9(9) . . ?
O23 C25 C11 109.8(7) . . ?
C22 C25 H25 106.6 . . ?
C22 C25 C11 115.8(9) . . ?
C11 C25 H25 106.6 . . ?
C28 C24 H24A 109.5 . . ?
C28 C24 H24B 109.5 . . ?
C28 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C23 H23 103.5 . . ?
O11 C23 C21 114.5(8) . . ?
O11 C23 C9 111.8(8) . . ?
C21 C23 H23 103.5 . . ?
C21 C23 C9 117.8(10) . . ?
C9 C23 H23 103.5 . . ?
C25 C22 H22A 109.5 . . ?
C25 C22 H22B 109.5 . . ?
C25 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C31 C20 H20A 109.5 . . ?
C31 C20 H20B 109.5 . . ?
C31 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C19 H19A 109.5 . . ?
C26 C19 H19B 109.5 . . ?
C26 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C18 H18A 109.5 . . ?
C5 C18 H18B 109.5 . . ?
C5 C18 H18C 109.5 . . ?
C34 C17 H17A 109.5 . . ?
C34 C17 H17B 109.5 . . ?
C34 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C30 C16 H16A 109.5 . . ?
C30 C16 H16B 109.5 . . ?
C30 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
C41 C14 H14A 109.5 . . ?
C41 C14 H14B 109.5 . . ?
C41 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C41 C13 H13A 109.5 . . ?
C41 C13 H13B 109.5 . . ?
C41 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O20 C12 C43 110.9(7) . . ?
O20 C12 C15 113.0(8) . . ?
O20 C12 H12 105.9 . . ?
C43 C12 H12 105.9 . . ?
C15 C12 C43 114.5(8) . . ?
C15 C12 H12 105.9 . . ?
C25 C11 H11A 109.5 . . ?
C25 C11 H11B 109.5 . . ?
C25 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C34 C10 H10A 109.5 . . ?
C34 C10 H10B 109.5 . . ?
C34 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C9 H9A 109.5 . . ?
C23 C9 H9B 109.5 . . ?
C23 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
C27 C7 H7A 109.5 . . ?
C27 C7 H7B 109.5 . . ?
C27 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C6 H6 96.9 . . ?
O5 C6 C3 115.2(9) . . ?
O5 C6 C2 115.8(9) . . ?
C3 C6 H6 96.9 . . ?
C3 C6 C2 124.7(9) . . ?
C2 C6 H6 96.9 . . ?
O15 C5 C18 112.9(8) . . ?
O15 C5 C8 110.8(10) . . ?
O15 C5 H5 103.2 . . ?
C18 C5 C8 121.1(11) . . ?
C18 C5 H5 103.2 . . ?
C8 C5 H5 103.2 . . ?
C26 C4 H4A 109.5 . . ?
C26 C4 H4B 109.5 . . ?
C26 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C3 H3A 109.5 . . ?
C6 C3 H3B 109.5 . . ?
C6 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C2 H2A 109.5 . . ?
C6 C2 H2B 109.5 . . ?
C6 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C31 C1 H1A 109.5 . . ?
C31 C1 H1B 109.5 . . ?
C31 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_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_PTC-68B
_database_code_depnum_ccdc_archive 'CCDC 1973837'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_audit_creation_date             2019-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H110 N6 O30 Ti9'
_chemical_formula_sum            'C62 H110 N6 O30 Ti9'
_chemical_formula_weight         1850.65
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti C O H N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.4809(5)
_cell_length_b                   24.6175(6)
_cell_length_c                   25.6441(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8510.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15376
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      73.2780
_cell_measurement_theta_min      3.4070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07518
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64659
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.751
_diffrn_reflns_theta_min         2.488
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -16.00   1.00    1.00    --  -41.54 -57.00 120.00   96
  2  ω    -65.00  32.00   1.00    1.00    --  -41.54  57.00 -90.00   97
  3  ω    -33.00  30.00   1.00    1.00    --   41.54 -38.00 -30.00   63
  4  ω     73.00  98.00   1.00    1.00    --   41.54-125.00-120.00   25
  5  ω      8.00  75.00   1.00    1.00    --   41.54 -99.00  30.00   67
  6  ω     38.00  65.00   1.00    1.00    --   41.54 -38.00 -30.00   27
  7  ω     28.00  74.00   1.00    1.00    --  104.65 -30.00 120.00   46
  8  ω     77.00 107.00   1.00    1.00    --  104.65 -94.00 -90.00   30
  9  ω    129.00 177.00   1.00    1.00    --  104.65 125.00-150.00   48
 10  ω     84.00 176.00   1.00    1.00    --  104.65  30.00 -60.00   92
 11  ω     35.00 100.00   1.00    1.00    --  104.65 -94.00   0.00   65
 12  ω     87.00 178.00   1.00    1.00    --  104.65  45.00-120.00   91
 13  ω     35.00 133.00   1.00    1.00    --  104.65 -61.00-180.00   98
 14  ω     32.00  57.00   1.00    1.00    --  104.65-125.00 120.00   25
 15  ω     87.00 118.00   1.00    1.00    --  104.65-125.00 120.00   31
 16  ω     44.00  99.00   1.00    1.00    --  104.65 -45.00 -30.00   55
 17  ω    120.00 162.00   1.00    1.00    --  104.65 125.00  60.00   42
 18  ω     86.00 118.00   1.00    1.00    --  104.65-125.00-120.00   32
 19  ω     22.00  97.00   1.00    1.00    --  104.65 -94.00 150.00   75
 20  ω     51.00 157.00   1.00    1.00    --  104.65 -15.00-120.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1127855000
_diffrn_orient_matrix_UB_12      0.0041585000
_diffrn_orient_matrix_UB_13      -0.0086035000
_diffrn_orient_matrix_UB_21      -0.0169226000
_diffrn_orient_matrix_UB_22      -0.0432447000
_diffrn_orient_matrix_UB_23      0.0424831000
_diffrn_orient_matrix_UB_31      -0.0059709000
_diffrn_orient_matrix_UB_32      0.0450724000
_diffrn_orient_matrix_UB_33      0.0416317000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                14473
_reflns_number_total             16847
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 5670 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         16847
_refine_ls_number_restraints     738
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.077
_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)+(0.0630P)²+6.1220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1370
_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. Uiso/Uaniso restraints and constraints
C01A \\sim C01B \\sim C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim
C01H \\sim C01I \\sim C01J \\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim
C01O \\sim C01P \\sim C01Q \\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim
C01V \\sim C01W \\sim C01X \\sim C01Y \\sim C01Z \\sim C020 \\sim C021 \\sim
C022 \\sim C023 \\sim C024 \\sim C025 \\sim C026 \\sim C027 \\sim C028 \\sim
C029 \\sim C02A \\sim C02B \\sim C02C \\sim C02D \\sim C02E \\sim C02F \\sim
C02G \\sim C02H \\sim C02I \\sim C02J \\sim C02K \\sim C02L \\sim C02M \\sim
C02N \\sim C02O \\sim C02P \\sim C02Q \\sim C02R \\sim C02S \\sim C02T \\sim
C02U \\sim C02V \\sim C02W \\sim C02X \\sim C02Y \\sim C02Z: within 3.8A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C021 \\sim O00Y \\sim C02Z \\sim C02V: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C02Z) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C01Q(H01Q), C01R(H01R), C01X(H01X), C021(H021), C022(H022), C027(H027),
 C029(H029), C02B(H02P), C02D(H02T), C02E(H02U), C02G(H02Y), C02Q(H7AA)
3.b Aromatic/amide H refined with riding coordinates:
 C01G(H01G), C01J(H01J), C01O(H01O), C01P(H01P), C01V(H01V), C01W(H01W),
 C020(H020), C024(H024)
3.c Idealised Me refined as rotating group:
 C01L(H01A,H01B,H01C), C01S(H01D,H01E,H01F), C01T(H01H,H01I,H01K), C01Y(H01L,
 H01M,H01N), C01Z(H01S,H01T,H01U), C023(H02A,H02B,H02C), C025(H02D,H02E,H02F),
 C026(H02G,H02H,H02I), C028(H02J,H02K,H02L), C02A(H02M,H02N,H02O), C02C(H02Q,
 H02R,H02S), C02F(H02V,H02W,H02X), C02H(H02Z,H,HA), C02I(H02,HB,HC), C02J(H0AA,
 HD,HE), C02K(H1AA,HF,HG), C02L(H2AA,HH,HI), C02M(H3AA,HJ,HK), C02N(H4AA,HL,HM),
  C02O(H5AA,HN,HO), C02P(H6AA,HP,HQ), C02R(H8AA,HR,HS), C02S(H9AA,HT,HU),
 C02T(H0BA,HV,HW), C02U(H1BA,HX,HY), C02V(H2BA,HZ,H7BA), C02W(H3BA,H8BA,H9BA),
 C02X(H4BA,H0CA,H1CA), C02Y(H5BA,H2CA,H3CA), C02Z(H6BA,H4CA,H5CA)
;
_atom_sites_solution_hydrogens   geom
_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
Ti01 Ti 0.37818(8) 0.35304(4) 0.35948(4) 0.0140(2) Uani 1 1 d . . . . .
Ti02 Ti 0.32394(9) 0.35229(4) 0.14532(4) 0.0145(2) Uani 1 1 d . . . . .
Ti03 Ti 0.34925(8) 0.40482(4) 0.25187(4) 0.0140(2) Uani 1 1 d . . . . .
Ti04 Ti 0.56443(8) 0.39663(4) 0.18981(4) 0.0153(2) Uani 1 1 d . . . . .
Ti05 Ti 0.13795(8) 0.39026(4) 0.31583(4) 0.0154(2) Uani 1 1 d . . . . .
Ti06 Ti 0.09484(9) 0.29258(4) 0.10265(4) 0.0168(2) Uani 1 1 d . . . . .
Ti07 Ti 0.58397(8) 0.39442(4) 0.32053(4) 0.0154(2) Uani 1 1 d . . . . .
Ti08 Ti 0.61510(9) 0.30390(4) 0.40319(4) 0.0167(2) Uani 1 1 d . . . . .
Ti09 Ti 0.11211(9) 0.38371(4) 0.18599(4) 0.0163(2) Uani 1 1 d . . . . .
O00A O 0.4272(3) 0.37192(15) 0.20037(15) 0.0147(9) Uani 1 1 d . . . . .
O00B O 0.5196(3) 0.35922(17) 0.37815(16) 0.0160(9) Uani 1 1 d . . . . .
O00C O 0.4175(3) 0.28838(16) 0.31203(16) 0.0195(9) Uani 1 1 d . . . . .
O00D O 0.0125(3) 0.33233(18) 0.15732(17) 0.0207(10) Uani 1 1 d . . . . .
O00E O 0.2484(3) 0.39844(16) 0.20082(15) 0.0169(9) Uani 1 1 d . . . . .
O00F O 0.1493(4) 0.25021(18) 0.17223(18) 0.0245(10) Uani 1 1 d . . . . .
O00G O 0.1816(3) 0.35079(17) 0.12841(16) 0.0172(9) Uani 1 1 d . . . . .
O00H O 0.5730(4) 0.26285(17) 0.33105(17) 0.0214(10) Uani 1 1 d . . . . .
O00I O 0.1469(3) 0.33166(17) 0.36650(16) 0.0189(9) Uani 1 1 d . . . . .
O00J O 0.2746(3) 0.36942(15) 0.30410(15) 0.0140(8) Uani 1 1 d . . . . .
O00K O 0.2992(3) 0.28466(17) 0.19076(17) 0.0193(9) Uani 1 1 d . . . . .
O00L O 0.6595(4) 0.34339(17) 0.45884(16) 0.0211(10) Uani 1 1 d . . . . .
O00M O 0.6200(4) 0.46184(17) 0.33368(17) 0.0235(10) Uani 1 1 d . . . . .
O00N O 0.0488(4) 0.33190(17) 0.04782(17) 0.0206(10) Uani 1 1 d . . . . .
O00O O 0.6933(3) 0.35002(18) 0.35045(16) 0.0195(9) Uani 1 1 d . . . . .
O00P O 0.5583(3) 0.34275(17) 0.13490(16) 0.0189(9) Uani 1 1 d . . . . .
O00Q O 0.6873(4) 0.24292(18) 0.41448(17) 0.0229(10) Uani 1 1 d . . . . .
O00R O 0.1831(3) 0.46752(17) 0.30381(16) 0.0178(9) Uani 1 1 d . . . . .
O00S O 0.0624(4) 0.44799(18) 0.16987(18) 0.0263(11) Uani 1 1 d . . . . .
O00T O 0.4459(3) 0.40347(16) 0.30555(15) 0.0173(9) Uani 1 1 d . . . . .
O00U O 0.3421(3) 0.40623(16) 0.40298(17) 0.0196(9) Uani 1 1 d . . . . .
O00V O 0.0386(4) 0.41980(17) 0.35282(17) 0.0213(10) Uani 1 1 d . . . . .
O00W O 0.0258(4) 0.23051(17) 0.09145(18) 0.0232(10) Uani 1 1 d . . . . .
O00X O 0.0834(4) 0.36831(16) 0.25521(17) 0.0211(10) Uani 1 1 d . . . . .
O00Y O 0.3509(3) 0.40718(16) 0.10302(16) 0.0188(9) Uani 1 1 d . U . . .
O00Z O 0.4956(4) 0.27328(18) 0.43461(18) 0.0221(10) Uani 1 1 d . . . . .
O010 O 0.2179(3) 0.26786(18) 0.06975(18) 0.0210(10) Uani 1 1 d . . . . .
O011 O 0.6716(4) 0.42612(17) 0.16034(17) 0.0215(10) Uani 1 1 d . . . . .
O012 O 0.6095(4) 0.37409(16) 0.25226(16) 0.0190(9) Uani 1 1 d . . . . .
O013 O 0.5112(3) 0.47195(17) 0.19889(16) 0.0194(9) Uani 1 1 d . . . . .
N014 N 0.4712(4) 0.3200(2) 0.11847(19) 0.0165(11) Uani 1 1 d . . . . .
N015 N 0.4232(4) 0.4766(2) 0.22444(19) 0.0161(11) Uani 1 1 d . . . . .
N016 N 0.2697(4) 0.4750(2) 0.27804(19) 0.0154(10) Uani 1 1 d . . . . .
N017 N 0.4039(4) 0.2892(2) 0.42002(19) 0.0179(11) Uani 1 1 d . . . . .
N018 N 0.3068(4) 0.2890(2) 0.08322(19) 0.0187(11) Uani 1 1 d . . . . .
N019 N 0.2356(4) 0.3129(2) 0.3834(2) 0.0196(11) Uani 1 1 d . . . . .
C01A C 0.3920(5) 0.5247(2) 0.2366(2) 0.0200(12) Uani 1 1 d . U . . .
C01B C 0.3313(5) 0.2620(3) 0.4403(2) 0.0198(13) Uani 1 1 d . U . . .
C01C C 0.2984(5) 0.5235(2) 0.2657(2) 0.0190(12) Uani 1 1 d . U . . .
C01D C 0.4782(5) 0.2880(3) 0.0777(2) 0.0191(11) Uani 1 1 d . U . . .
C01E C 0.4972(5) 0.2625(2) 0.3034(2) 0.0186(10) Uani 1 1 d . U . . .
C01F C 0.2260(5) 0.2532(3) 0.1987(2) 0.0208(11) Uani 1 1 d . U . . .
C01G C 0.3245(5) 0.1684(2) 0.3117(2) 0.0225(10) Uani 1 1 d . U . . .
H01G H 0.3843 0.1546 0.3242 0.027 Uiso 1 1 calc R . . . .
C01H C 0.2326(5) 0.2175(2) 0.2466(3) 0.0206(10) Uani 1 1 d . U . . .
C01I C 0.3825(5) 0.2672(2) 0.0607(2) 0.0201(12) Uani 1 1 d . U . . .
C01J C 0.5892(5) 0.2284(3) 0.2262(2) 0.0228(11) Uani 1 1 d . U . . .
H01J H 0.6446 0.2463 0.2394 0.027 Uiso 1 1 calc R . . . .
C01K C 0.4172(5) 0.2023(2) 0.2347(2) 0.0205(9) Uani 1 1 d . U . . .
C01L C 0.3476(6) 0.2171(3) 0.4786(3) 0.0287(15) Uani 1 1 d . U . . .
H01A H 0.3666 0.1847 0.4603 0.043 Uiso 1 1 calc GR . . . .
H01B H 0.2874 0.2105 0.4976 0.043 Uiso 1 1 calc GR . . . .
H01C H 0.3992 0.2272 0.5024 0.043 Uiso 1 1 calc GR . . . .
C01M C 0.5002(5) 0.2292(2) 0.2542(3) 0.0204(10) Uani 1 1 d . U . . .
C01N C 0.3234(5) 0.1974(2) 0.2648(2) 0.0209(9) Uani 1 1 d . U . . .
C01O C 0.2379(6) 0.1597(3) 0.3399(3) 0.0242(11) Uani 1 1 d . U . . .
H01O H 0.2402 0.1409 0.3713 0.029 Uiso 1 1 calc R . . . .
C01P C 0.4255(5) 0.1754(2) 0.1866(2) 0.0224(10) Uani 1 1 d . U . . .
H01P H 0.3709 0.1571 0.1731 0.027 Uiso 1 1 calc R . . . .
C01Q C 0.6499(6) 0.3984(3) 0.4734(3) 0.0253(14) Uani 1 1 d . U . . .
H01Q H 0.6188 0.4183 0.4446 0.030 Uiso 1 1 calc R . . . .
C01R C 0.3838(5) 0.4509(2) 0.4304(2) 0.0201(13) Uani 1 1 d . U . . .
H01R H 0.4535 0.4428 0.4380 0.024 Uiso 1 1 calc R . . . .
C01S C 0.3701(6) 0.2230(3) 0.0212(3) 0.0321(16) Uani 1 1 d . U . . .
H01D H 0.3425 0.1914 0.0378 0.048 Uiso 1 1 calc GR . . . .
H01E H 0.4335 0.2140 0.0065 0.048 Uiso 1 1 calc GR . . . .
H01F H 0.3263 0.2350 -0.0059 0.048 Uiso 1 1 calc GR . . . .
C01T C 0.3794(6) 0.5008(2) 0.3948(3) 0.0252(14) Uani 1 1 d . U . . .
H01H H 0.4186 0.4944 0.3642 0.038 Uiso 1 1 calc GR . . . .
H01I H 0.4050 0.5319 0.4131 0.038 Uiso 1 1 calc GR . . . .
H01K H 0.3119 0.5076 0.3849 0.038 Uiso 1 1 calc GR . . . .
C01U C 0.2328(5) 0.2774(3) 0.4211(2) 0.0204(12) Uani 1 1 d . U . . .
C01V C 0.5959(6) 0.2015(3) 0.1789(2) 0.0249(10) Uani 1 1 d . U . . .
H01V H 0.6556 0.2006 0.1607 0.030 Uiso 1 1 calc R . . . .
C01W C 0.1487(6) 0.1788(3) 0.3212(3) 0.0264(11) Uani 1 1 d . U . . .
H01W H 0.0905 0.1726 0.3398 0.032 Uiso 1 1 calc R . . . .
C01X C 0.7872(5) 0.3381(3) 0.3260(3) 0.0212(13) Uani 1 1 d . U . . .
H01X H 0.7773 0.3097 0.2998 0.025 Uiso 1 1 calc R . . . .
C01Y C 0.4426(6) 0.5765(3) 0.2224(3) 0.0251(14) Uani 1 1 d . U . . .
H01L H 0.5069 0.5686 0.2082 0.038 Uiso 1 1 calc GR . . . .
H01M H 0.4498 0.5987 0.2530 0.038 Uiso 1 1 calc GR . . . .
H01N H 0.4037 0.5955 0.1970 0.038 Uiso 1 1 calc GR . . . .
C01Z C 0.3298(6) 0.4585(3) 0.4810(3) 0.0269(15) Uani 1 1 d . U . . .
H01S H 0.2613 0.4665 0.4741 0.040 Uiso 1 1 calc GR . . . .
H01T H 0.3591 0.4881 0.5000 0.040 Uiso 1 1 calc GR . . . .
H01U H 0.3345 0.4259 0.5013 0.040 Uiso 1 1 calc GR . . . .
C020 C 0.1457(6) 0.2075(3) 0.2745(3) 0.0253(11) Uani 1 1 d . U . . .
H020 H 0.0853 0.2200 0.2617 0.030 Uiso 1 1 calc R . . . .
C021 C 0.3276(6) 0.4515(3) 0.0704(3) 0.0304(15) Uani 1 1 d . U . . .
H021 H 0.2672 0.4416 0.0514 0.036 Uiso 1 1 calc R . . . .
C022 C 0.6963(6) 0.1876(3) 0.3977(3) 0.0358(18) Uani 1 1 d . U . . .
H022 H 0.6937 0.1867 0.3596 0.043 Uiso 1 1 calc R . . . .
C023 C 0.5742(5) 0.2753(3) 0.0519(3) 0.0257(14) Uani 1 1 d . U . . .
H02A H 0.6141 0.3075 0.0504 0.039 Uiso 1 1 calc GR . . . .
H02B H 0.5621 0.2622 0.0173 0.039 Uiso 1 1 calc GR . . . .
H02C H 0.6084 0.2479 0.0716 0.039 Uiso 1 1 calc GR . . . .
C024 C 0.5131(5) 0.1758(3) 0.1591(3) 0.0240(11) Uani 1 1 d . U . . .
H024 H 0.5166 0.1586 0.1269 0.029 Uiso 1 1 calc R . . . .
C025 C -0.0955(6) 0.2772(3) 0.2102(3) 0.0328(16) Uani 1 1 d . U . . .
H02D H -0.0727 0.2451 0.1928 0.049 Uiso 1 1 calc GR . . . .
H02E H -0.1633 0.2724 0.2208 0.049 Uiso 1 1 calc GR . . . .
H02F H -0.0551 0.2838 0.2404 0.049 Uiso 1 1 calc GR . . . .
C026 C 0.1525(6) 0.3757(3) -0.0151(3) 0.0322(16) Uani 1 1 d . U . . .
H02G H 0.2079 0.3558 -0.0013 0.048 Uiso 1 1 calc GR . . . .
H02H H 0.1748 0.4105 -0.0273 0.048 Uiso 1 1 calc GR . . . .
H02I H 0.1237 0.3559 -0.0435 0.048 Uiso 1 1 calc GR . . . .
C027 C 0.6366(6) 0.5188(2) 0.3308(3) 0.0249(14) Uani 1 1 d . U . . .
H027 H 0.5729 0.5370 0.3251 0.030 Uiso 1 1 calc R . . . .
C028 C 0.8251(5) 0.3889(3) 0.2991(3) 0.0273(15) Uani 1 1 d . U . . .
H02J H 0.7803 0.3989 0.2716 0.041 Uiso 1 1 calc GR . . . .
H02K H 0.8896 0.3819 0.2846 0.041 Uiso 1 1 calc GR . . . .
H02L H 0.8295 0.4180 0.3239 0.041 Uiso 1 1 calc GR . . . .
C029 C 0.7281(6) 0.4530(3) 0.1217(3) 0.0253(14) Uani 1 1 d . U . . .
H029 H 0.7983 0.4444 0.1273 0.030 Uiso 1 1 calc R . . . .
C02A C 0.5836(6) 0.4022(3) 0.5207(3) 0.0376(17) Uani 1 1 d . U . . .
H02M H 0.5234 0.3825 0.5144 0.056 Uiso 1 1 calc GR . . . .
H02N H 0.5682 0.4396 0.5275 0.056 Uiso 1 1 calc GR . . . .
H02O H 0.6171 0.3870 0.5503 0.056 Uiso 1 1 calc GR . . . .
C02B C -0.0883(5) 0.3252(3) 0.1736(3) 0.0238(14) Uani 1 1 d . U . . .
H02P H -0.1088 0.3579 0.1926 0.029 Uiso 1 1 calc R . . . .
C02C C 0.1392(6) 0.2560(3) 0.4439(3) 0.0287(15) Uani 1 1 d . U . . .
H02Q H 0.1316 0.2696 0.4788 0.043 Uiso 1 1 calc GR . . . .
H02R H 0.1415 0.2171 0.4446 0.043 Uiso 1 1 calc GR . . . .
H02S H 0.0840 0.2677 0.4230 0.043 Uiso 1 1 calc GR . . . .
C02D C 0.0756(5) 0.3836(3) 0.0274(3) 0.0241(14) Uani 1 1 d . U . . .
H02T H 0.1060 0.4048 0.0555 0.029 Uiso 1 1 calc R . . . .
C02E C 0.0173(6) 0.1749(3) 0.1063(4) 0.0365(18) Uani 1 1 d . U . . .
H02U H 0.0222 0.1727 0.1444 0.044 Uiso 1 1 calc R . . . .
C02F C 0.2428(6) 0.5741(3) 0.2805(3) 0.0261(14) Uani 1 1 d . U . . .
H02V H 0.1799 0.5644 0.2954 0.039 Uiso 1 1 calc GR . . . .
H02W H 0.2322 0.5960 0.2499 0.039 Uiso 1 1 calc GR . . . .
H02X H 0.2807 0.5944 0.3055 0.039 Uiso 1 1 calc GR . . . .
C02G C 0.0439(7) 0.5031(3) 0.1848(3) 0.0352(17) Uani 1 1 d . U . . .
H02Y H 0.1053 0.5185 0.1990 0.042 Uiso 1 1 calc R . . . .
C02H C -0.1563(6) 0.3185(3) 0.1267(3) 0.0302(16) Uani 1 1 d . U . . .
H02Z H -0.1409 0.3458 0.1012 0.045 Uiso 1 1 calc GR . . . .
H H -0.2240 0.3225 0.1376 0.045 Uiso 1 1 calc GR . . . .
HA H -0.1468 0.2832 0.1118 0.045 Uiso 1 1 calc GR . . . .
C02I C 0.0367(7) 0.4141(3) 0.4465(3) 0.0369(18) Uani 1 1 d . U . . .
H02 H 0.0150 0.3770 0.4442 0.055 Uiso 1 1 calc GR . . . .
HB H 0.0084 0.4307 0.4770 0.055 Uiso 1 1 calc GR . . . .
HC H 0.1077 0.4152 0.4489 0.055 Uiso 1 1 calc GR . . . .
C02J C 0.7041(7) 0.5314(3) 0.2858(3) 0.0377(19) Uani 1 1 d . U . . .
H0AA H 0.7679 0.5154 0.2919 0.057 Uiso 1 1 calc GR . . . .
HD H 0.7112 0.5701 0.2825 0.057 Uiso 1 1 calc GR . . . .
HE H 0.6762 0.5170 0.2543 0.057 Uiso 1 1 calc GR . . . .
C02K C 0.7520(6) 0.4223(3) 0.4834(3) 0.0379(18) Uani 1 1 d . U . . .
H1AA H 0.7829 0.4034 0.5118 0.057 Uiso 1 1 calc GR . . . .
HF H 0.7455 0.4601 0.4922 0.057 Uiso 1 1 calc GR . . . .
HG H 0.7920 0.4187 0.4527 0.057 Uiso 1 1 calc GR . . . .
C02L C 0.7148(7) 0.5139(3) 0.1275(3) 0.0367(18) Uani 1 1 d . U . . .
H2AA H 0.6463 0.5231 0.1221 0.055 Uiso 1 1 calc GR . . . .
HH H 0.7549 0.5323 0.1021 0.055 Uiso 1 1 calc GR . . . .
HI H 0.7346 0.5248 0.1619 0.055 Uiso 1 1 calc GR . . . .
C02M C -0.0345(7) 0.5042(3) 0.2270(3) 0.045(2) Uani 1 1 d . U . . .
H3AA H -0.0931 0.4861 0.2147 0.067 Uiso 1 1 calc GR . . . .
HJ H -0.0502 0.5412 0.2355 0.067 Uiso 1 1 calc GR . . . .
HK H -0.0099 0.4860 0.2574 0.067 Uiso 1 1 calc GR . . . .
C02N C -0.0161(6) 0.4133(3) 0.0094(4) 0.0396(19) Uani 1 1 d . U . . .
H4AA H -0.0471 0.3932 -0.0183 0.059 Uiso 1 1 calc GR . . . .
HL H 0.0019 0.4487 -0.0031 0.059 Uiso 1 1 calc GR . . . .
HM H -0.0616 0.4168 0.0380 0.059 Uiso 1 1 calc GR . . . .
C02O C 0.6984(6) 0.4325(3) 0.0680(3) 0.0348(17) Uani 1 1 d . U . . .
H5AA H 0.7061 0.3938 0.0667 0.052 Uiso 1 1 calc GR . . . .
HN H 0.7400 0.4490 0.0420 0.052 Uiso 1 1 calc GR . . . .
HO H 0.6304 0.4418 0.0613 0.052 Uiso 1 1 calc GR . . . .
C02P C 0.6795(7) 0.5380(3) 0.3823(3) 0.0404(19) Uani 1 1 d . U . . .
H6AA H 0.6336 0.5301 0.4099 0.061 Uiso 1 1 calc GR . . . .
HP H 0.6909 0.5765 0.3808 0.061 Uiso 1 1 calc GR . . . .
HQ H 0.7411 0.5196 0.3888 0.061 Uiso 1 1 calc GR . . . .
C02Q C 0.0031(8) 0.4451(3) 0.3980(3) 0.0412(19) Uani 1 1 d . U . . .
H7AA H -0.0694 0.4424 0.3969 0.049 Uiso 1 1 calc R . . . .
C02R C 0.8622(6) 0.3183(3) 0.3659(3) 0.0317(16) Uani 1 1 d . U . . .
H8AA H 0.8662 0.3438 0.3941 0.048 Uiso 1 1 calc GR . . . .
HR H 0.9260 0.3148 0.3497 0.048 Uiso 1 1 calc GR . . . .
HS H 0.8417 0.2836 0.3791 0.048 Uiso 1 1 calc GR . . . .
C02S C -0.0840(7) 0.1553(3) 0.0905(5) 0.057(2) Uani 1 1 d . U . . .
H9AA H -0.1337 0.1761 0.1083 0.085 Uiso 1 1 calc GR . . . .
HT H -0.0909 0.1176 0.0995 0.085 Uiso 1 1 calc GR . . . .
HU H -0.0920 0.1596 0.0535 0.085 Uiso 1 1 calc GR . . . .
C02T C 0.0151(8) 0.5349(3) 0.1379(4) 0.053(2) Uani 1 1 d . U . . .
H0BA H 0.0645 0.5304 0.1113 0.079 Uiso 1 1 calc GR . . . .
HV H 0.0099 0.5727 0.1469 0.079 Uiso 1 1 calc GR . . . .
HW H -0.0477 0.5222 0.1252 0.079 Uiso 1 1 calc GR . . . .
C02U C 0.1007(7) 0.1429(3) 0.0835(4) 0.050(2) Uani 1 1 d . U . . .
H1BA H 0.0940 0.1420 0.0462 0.075 Uiso 1 1 calc GR . . . .
HX H 0.0991 0.1066 0.0970 0.075 Uiso 1 1 calc GR . . . .
HY H 0.1626 0.1597 0.0926 0.075 Uiso 1 1 calc GR . . . .
C02V C 0.3026(9) 0.5002(3) 0.1030(4) 0.059(2) Uani 1 1 d . U . . .
H2BA H 0.2539 0.4904 0.1286 0.088 Uiso 1 1 calc GR . . . .
HZ H 0.2765 0.5284 0.0810 0.088 Uiso 1 1 calc GR . . . .
H7BA H 0.3614 0.5131 0.1201 0.088 Uiso 1 1 calc GR . . . .
C02W C 0.0269(9) 0.5021(3) 0.3987(4) 0.056(2) Uani 1 1 d . U . . .
H3BA H 0.0976 0.5066 0.3995 0.084 Uiso 1 1 calc GR . . . .
H8BA H -0.0019 0.5186 0.4290 0.084 Uiso 1 1 calc GR . . . .
H9BA H 0.0007 0.5191 0.3679 0.084 Uiso 1 1 calc GR . . . .
C02X C 0.6126(9) 0.1548(3) 0.4186(5) 0.065(3) Uani 1 1 d . U . . .
H4BA H 0.6166 0.1536 0.4559 0.098 Uiso 1 1 calc GR . . . .
H0CA H 0.6164 0.1185 0.4049 0.098 Uiso 1 1 calc GR . . . .
H1CA H 0.5509 0.1710 0.4084 0.098 Uiso 1 1 calc GR . . . .
C02Y C 0.7963(9) 0.1670(4) 0.4152(5) 0.072(3) Uani 1 1 d . U . . .
H5BA H 0.8469 0.1921 0.4045 0.108 Uiso 1 1 calc GR . . . .
H2CA H 0.8087 0.1321 0.3997 0.108 Uiso 1 1 calc GR . . . .
H3CA H 0.7970 0.1636 0.4525 0.108 Uiso 1 1 calc GR . . . .
C02Z C 0.4045(10) 0.4583(5) 0.0322(5) 0.088(3) Uani 1 1 d . U . . .
H6BA H 0.4661 0.4661 0.0494 0.132 Uiso 1 1 calc GR . . . .
H4CA H 0.3876 0.4879 0.0094 0.132 Uiso 1 1 calc GR . . . .
H5CA H 0.4111 0.4256 0.0122 0.132 Uiso 1 1 calc GR . . . .


_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
Ti01 Ti03 3.0646(14) . ?
Ti01 Ti07 3.1196(16) . ?
Ti01 O00B 1.971(5) . ?
Ti01 O00C 2.072(4) . ?
Ti01 O00J 2.032(4) . ?
Ti01 O00T 2.071(4) . ?
Ti01 O00U 1.788(4) . ?
Ti01 N017 2.236(5) . ?
Ti01 N019 2.247(6) . ?
Ti02 Ti03 3.0420(14) . ?
Ti02 Ti09 3.1370(16) . ?
Ti02 O00A 2.041(4) . ?
Ti02 O00E 2.086(4) . ?
Ti02 O00G 1.968(5) . ?
Ti02 O00K 2.059(4) . ?
Ti02 O00Y 1.771(4) . ?
Ti02 N014 2.246(6) . ?
Ti02 N018 2.239(5) . ?
Ti03 Ti04 3.3149(16) . ?
Ti03 Ti05 3.3064(16) . ?
Ti03 O00A 1.872(4) . ?
Ti03 O00E 1.894(4) . ?
Ti03 O00J 1.889(4) . ?
Ti03 O00T 1.896(4) . ?
Ti03 N015 2.148(5) . ?
Ti03 N016 2.141(5) . ?
Ti04 Ti07 3.3629(14) . ?
Ti04 O00A 1.966(4) . ?
Ti04 O00P 1.936(4) . ?
Ti04 O011 1.785(5) . ?
Ti04 O012 1.801(4) . ?
Ti04 O013 2.002(4) . ?
Ti05 Ti09 3.3515(15) . ?
Ti05 O00I 1.945(4) . ?
Ti05 O00J 1.935(4) . ?
Ti05 O00R 2.020(4) . ?
Ti05 O00V 1.795(5) . ?
Ti05 O00X 1.803(5) . ?
Ti06 Ti09 3.1072(14) . ?
Ti06 O00D 2.038(4) . ?
Ti06 O00F 2.193(4) . ?
Ti06 O00G 1.964(4) . ?
Ti06 O00N 1.816(4) . ?
Ti06 O00W 1.812(4) . ?
Ti06 O010 1.958(5) . ?
Ti07 Ti08 3.1041(15) . ?
Ti07 O00B 1.921(4) . ?
Ti07 O00M 1.762(4) . ?
Ti07 O00O 1.989(5) . ?
Ti07 O00T 1.913(5) . ?
Ti07 O012 1.853(4) . ?
Ti08 O00B 1.981(4) . ?
Ti08 O00H 2.183(4) . ?
Ti08 O00L 1.827(4) . ?
Ti08 O00O 2.057(4) . ?
Ti08 O00Q 1.813(5) . ?
Ti08 O00Z 1.952(5) . ?
Ti09 O00D 1.986(5) . ?
Ti09 O00E 1.911(5) . ?
Ti09 O00G 1.927(4) . ?
Ti09 O00S 1.767(5) . ?
Ti09 O00X 1.856(4) . ?
O00C C01E 1.269(8) . ?
O00D C02B 1.432(8) . ?
O00F C01F 1.239(8) . ?
O00H C01E 1.244(8) . ?
O00I N019 1.352(7) . ?
O00K C01F 1.272(8) . ?
O00L C01Q 1.411(7) . ?
O00M C027 1.421(7) . ?
O00N C02D 1.424(7) . ?
O00O C01X 1.442(8) . ?
O00P N014 1.367(7) . ?
O00Q C022 1.432(8) . ?
O00R N016 1.355(7) . ?
O00S C02G 1.433(8) . ?
O00U C01R 1.422(7) . ?
O00V C02Q 1.399(8) . ?
O00W C02E 1.426(8) . ?
O00Y C021 1.410(8) . ?
O00Z N017 1.350(7) . ?
O010 N018 1.352(7) . ?
O011 C029 1.415(8) . ?
O013 N015 1.360(7) . ?
N014 C01D 1.313(8) . ?
N015 C01A 1.293(8) . ?
N016 C01C 1.296(8) . ?
N017 C01B 1.294(8) . ?
N018 C01I 1.290(9) . ?
N019 C01U 1.304(8) . ?
C01A C01C 1.466(10) . ?
C01A C01Y 1.492(9) . ?
C01B C01L 1.496(9) . ?
C01B C01U 1.465(10) . ?
C01C C02F 1.503(9) . ?
C01D C01I 1.455(9) . ?
C01D C023 1.486(9) . ?
C01E C01M 1.506(8) . ?
C01F C01H 1.512(8) . ?
C01G C01N 1.399(8) . ?
C01G C01O 1.391(10) . ?
C01H C01N 1.399(10) . ?
C01H C020 1.394(10) . ?
C01I C01S 1.496(8) . ?
C01J C01M 1.399(10) . ?
C01J C01V 1.385(9) . ?
C01K C01M 1.393(10) . ?
C01K C01N 1.486(9) . ?
C01K C01P 1.406(9) . ?
C01O C01W 1.377(10) . ?
C01P C024 1.375(10) . ?
C01Q C02A 1.511(10) . ?
C01Q C02K 1.519(11) . ?
C01R C01T 1.531(8) . ?
C01R C01Z 1.500(9) . ?
C01U C02C 1.487(9) . ?
C01V C024 1.379(10) . ?
C01W C020 1.392(9) . ?
C01X C028 1.516(9) . ?
C01X C02R 1.518(9) . ?
C021 C02V 1.501(11) . ?
C021 C02Z 1.436(13) . ?
C022 C02X 1.487(13) . ?
C022 C02Y 1.509(13) . ?
C025 C02B 1.514(10) . ?
C026 C02D 1.516(10) . ?
C027 C02J 1.502(10) . ?
C027 C02P 1.517(10) . ?
C029 C02L 1.516(10) . ?
C029 C02O 1.520(10) . ?
C02B C02H 1.519(10) . ?
C02D C02N 1.508(10) . ?
C02E C02S 1.504(12) . ?
C02E C02U 1.491(11) . ?
C02G C02M 1.511(11) . ?
C02G C02T 1.487(11) . ?
C02I C02Q 1.528(11) . ?
C02Q C02W 1.439(12) . ?

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
Ti03 Ti01 Ti07 71.88(4) . . ?
O00B Ti01 Ti03 108.05(13) . . ?
O00B Ti01 Ti07 36.17(12) . . ?
O00B Ti01 O00C 87.41(18) . . ?
O00B Ti01 O00J 144.99(18) . . ?
O00B Ti01 O00T 71.92(17) . . ?
O00B Ti01 N017 74.68(19) . . ?
O00B Ti01 N019 142.65(19) . . ?
O00C Ti01 Ti03 79.82(12) . . ?
O00C Ti01 Ti07 80.53(13) . . ?
O00C Ti01 N017 80.11(18) . . ?
O00C Ti01 N019 92.35(19) . . ?
O00J Ti01 Ti03 36.95(12) . . ?
O00J Ti01 Ti07 108.83(12) . . ?
O00J Ti01 O00C 85.29(17) . . ?
O00J Ti01 O00T 73.59(17) . . ?
O00J Ti01 N017 136.97(19) . . ?
O00J Ti01 N019 71.94(18) . . ?
O00T Ti01 Ti03 37.38(12) . . ?
O00T Ti01 Ti07 36.70(12) . . ?
O00T Ti01 O00C 87.46(17) . . ?
O00T Ti01 N017 144.8(2) . . ?
O00T Ti01 N019 145.42(19) . . ?
O00U Ti01 Ti03 102.87(14) . . ?
O00U Ti01 Ti07 101.69(15) . . ?
O00U Ti01 O00B 93.2(2) . . ?
O00U Ti01 O00C 176.91(19) . . ?
O00U Ti01 O00J 95.95(19) . . ?
O00U Ti01 O00T 95.61(18) . . ?
O00U Ti01 N017 97.10(19) . . ?
O00U Ti01 N019 85.4(2) . . ?
N017 Ti01 Ti03 159.59(14) . . ?
N017 Ti01 Ti07 108.30(15) . . ?
N017 Ti01 N019 68.5(2) . . ?
N019 Ti01 Ti03 108.65(14) . . ?
N019 Ti01 Ti07 172.69(14) . . ?
Ti03 Ti02 Ti09 72.46(4) . . ?
O00A Ti02 Ti03 37.01(12) . . ?
O00A Ti02 Ti09 109.43(12) . . ?
O00A Ti02 O00E 74.45(17) . . ?
O00A Ti02 O00K 84.85(17) . . ?
O00A Ti02 N014 72.12(18) . . ?
O00A Ti02 N018 136.63(19) . . ?
O00E Ti02 Ti03 37.87(12) . . ?
O00E Ti02 Ti09 36.36(12) . . ?
O00E Ti02 N014 146.41(18) . . ?
O00E Ti02 N018 144.4(2) . . ?
O00G Ti02 Ti03 108.38(13) . . ?
O00G Ti02 Ti09 35.92(12) . . ?
O00G Ti02 O00A 145.30(18) . . ?
O00G Ti02 O00E 71.62(17) . . ?
O00G Ti02 O00K 87.25(18) . . ?
O00G Ti02 N014 141.96(18) . . ?
O00G Ti02 N018 74.32(19) . . ?
O00K Ti02 Ti03 81.58(12) . . ?
O00K Ti02 Ti09 82.19(13) . . ?
O00K Ti02 O00E 88.59(17) . . ?
O00K Ti02 N014 91.73(18) . . ?
O00K Ti02 N018 79.84(18) . . ?
O00Y Ti02 Ti03 101.70(14) . . ?
O00Y Ti02 Ti09 101.69(15) . . ?
O00Y Ti02 O00A 95.90(19) . . ?
O00Y Ti02 O00E 95.89(18) . . ?
O00Y Ti02 O00G 94.6(2) . . ?
O00Y Ti02 O00K 175.5(2) . . ?
O00Y Ti02 N014 84.3(2) . . ?
O00Y Ti02 N018 96.67(19) . . ?
N014 Ti02 Ti03 109.06(14) . . ?
N014 Ti02 Ti09 173.49(14) . . ?
N018 Ti02 Ti03 161.08(14) . . ?
N018 Ti02 Ti09 108.31(15) . . ?
N018 Ti02 N014 68.1(2) . . ?
Ti01 Ti03 Ti04 107.20(4) . . ?
Ti01 Ti03 Ti05 67.53(4) . . ?
Ti02 Ti03 Ti01 130.26(4) . . ?
Ti02 Ti03 Ti04 68.97(4) . . ?
Ti02 Ti03 Ti05 107.63(4) . . ?
Ti05 Ti03 Ti04 170.22(4) . . ?
O00A Ti03 Ti01 112.58(13) . . ?
O00A Ti03 Ti02 41.01(13) . . ?
O00A Ti03 Ti04 31.10(13) . . ?
O00A Ti03 Ti05 141.88(13) . . ?
O00A Ti03 O00E 83.08(19) . . ?
O00A Ti03 O00J 126.88(18) . . ?
O00A Ti03 O00T 96.83(19) . . ?
O00A Ti03 N015 82.23(19) . . ?
O00A Ti03 N016 148.36(19) . . ?
O00E Ti03 Ti01 132.79(14) . . ?
O00E Ti03 Ti02 42.56(13) . . ?
O00E Ti03 Ti04 106.94(14) . . ?
O00E Ti03 Ti05 73.47(14) . . ?
O00E Ti03 O00T 173.66(19) . . ?
O00E Ti03 N015 100.07(19) . . ?
O00E Ti03 N016 85.64(19) . . ?
O00J Ti03 Ti01 40.30(13) . . ?
O00J Ti03 Ti02 112.40(13) . . ?
O00J Ti03 Ti04 141.17(13) . . ?
O00J Ti03 Ti05 30.56(13) . . ?
O00J Ti03 O00E 93.98(19) . . ?
O00J Ti03 O00T 80.99(18) . . ?
O00J Ti03 N015 149.23(19) . . ?
O00J Ti03 N016 83.27(19) . . ?
O00T Ti03 Ti01 41.53(13) . . ?
O00T Ti03 Ti02 136.21(14) . . ?
O00T Ti03 Ti04 75.29(13) . . ?
O00T Ti03 Ti05 103.30(14) . . ?
O00T Ti03 N015 86.18(19) . . ?
O00T Ti03 N016 97.52(19) . . ?
N015 Ti03 Ti01 125.32(14) . . ?
N015 Ti03 Ti02 96.19(14) . . ?
N015 Ti03 Ti04 59.13(15) . . ?
N015 Ti03 Ti05 130.63(15) . . ?
N016 Ti03 Ti01 96.72(14) . . ?
N016 Ti03 Ti02 124.63(14) . . ?
N016 Ti03 Ti04 129.63(15) . . ?
N016 Ti03 Ti05 60.03(15) . . ?
N016 Ti03 N015 70.8(2) . . ?
Ti03 Ti04 Ti07 65.86(3) . . ?
O00A Ti04 Ti03 29.46(11) . . ?
O00A Ti04 Ti07 86.07(12) . . ?
O00A Ti04 O013 86.16(18) . . ?
O00P Ti04 Ti03 110.68(14) . . ?
O00P Ti04 Ti07 135.82(14) . . ?
O00P Ti04 O00A 81.25(18) . . ?
O00P Ti04 O013 134.73(19) . . ?
O011 Ti04 Ti03 152.50(15) . . ?
O011 Ti04 Ti07 111.42(15) . . ?
O011 Ti04 O00A 161.1(2) . . ?
O011 Ti04 O00P 90.3(2) . . ?
O011 Ti04 O012 103.2(2) . . ?
O011 Ti04 O013 87.9(2) . . ?
O012 Ti04 Ti03 83.52(15) . . ?
O012 Ti04 Ti07 23.37(14) . . ?
O012 Ti04 O00A 95.73(19) . . ?
O012 Ti04 O00P 116.75(19) . . ?
O012 Ti04 O013 107.64(19) . . ?
O013 Ti04 Ti03 64.78(13) . . ?
O013 Ti04 Ti07 85.82(13) . . ?
Ti03 Ti05 Ti09 66.54(3) . . ?
O00I Ti05 Ti03 110.98(14) . . ?
O00I Ti05 Ti09 129.37(14) . . ?
O00I Ti05 O00R 141.37(19) . . ?
O00J Ti05 Ti03 29.75(12) . . ?
O00J Ti05 Ti09 86.09(12) . . ?
O00J Ti05 O00I 81.25(18) . . ?
O00J Ti05 O00R 86.53(18) . . ?
O00R Ti05 Ti03 64.09(13) . . ?
O00R Ti05 Ti09 85.70(12) . . ?
O00V Ti05 Ti03 149.43(15) . . ?
O00V Ti05 Ti09 117.83(15) . . ?
O00V Ti05 O00I 89.65(19) . . ?
O00V Ti05 O00J 154.1(2) . . ?
O00V Ti05 O00R 85.63(19) . . ?
O00V Ti05 O00X 105.8(2) . . ?
O00X Ti05 Ti03 87.49(16) . . ?
O00X Ti05 Ti09 24.00(15) . . ?
O00X Ti05 O00I 112.29(19) . . ?
O00X Ti05 O00J 100.07(19) . . ?
O00X Ti05 O00R 105.87(19) . . ?
O00D Ti06 Ti09 38.83(13) . . ?
O00D Ti06 O00F 81.43(19) . . ?
O00F Ti06 Ti09 76.04(12) . . ?
O00G Ti06 Ti09 36.61(13) . . ?
O00G Ti06 O00D 75.08(18) . . ?
O00G Ti06 O00F 82.77(18) . . ?
O00N Ti06 Ti09 99.98(14) . . ?
O00N Ti06 O00D 95.2(2) . . ?
O00N Ti06 O00F 175.99(19) . . ?
O00N Ti06 O00G 94.29(19) . . ?
O00N Ti06 O010 97.0(2) . . ?
O00W Ti06 Ti09 139.15(16) . . ?
O00W Ti06 O00D 103.6(2) . . ?
O00W Ti06 O00F 84.25(19) . . ?
O00W Ti06 O00G 167.0(2) . . ?
O00W Ti06 O00N 98.7(2) . . ?
O00W Ti06 O010 96.0(2) . . ?
O010 Ti06 Ti09 117.21(14) . . ?
O010 Ti06 O00D 155.06(19) . . ?
O010 Ti06 O00F 85.4(2) . . ?
O010 Ti06 O00G 82.36(18) . . ?
Ti01 Ti07 Ti04 104.76(4) . . ?
Ti08 Ti07 Ti01 70.56(4) . . ?
Ti08 Ti07 Ti04 134.67(4) . . ?
O00B Ti07 Ti01 37.27(13) . . ?
O00B Ti07 Ti04 137.63(13) . . ?
O00B Ti07 Ti08 37.98(13) . . ?
O00B Ti07 O00O 77.90(18) . . ?
O00M Ti07 Ti01 119.45(17) . . ?
O00M Ti07 Ti04 101.37(15) . . ?
O00M Ti07 Ti08 120.54(15) . . ?
O00M Ti07 O00B 113.7(2) . . ?
O00M Ti07 O00O 103.8(2) . . ?
O00M Ti07 O00T 101.4(2) . . ?
O00M Ti07 O012 112.6(2) . . ?
O00O Ti07 Ti01 110.87(13) . . ?
O00O Ti07 Ti04 116.84(13) . . ?
O00O Ti07 Ti08 40.71(13) . . ?
O00T Ti07 Ti01 40.29(12) . . ?
O00T Ti07 Ti04 73.85(12) . . ?
O00T Ti07 Ti08 110.62(13) . . ?
O00T Ti07 O00B 76.54(18) . . ?
O00T Ti07 O00O 149.58(19) . . ?
O012 Ti07 Ti01 112.31(15) . . ?
O012 Ti07 Ti04 22.67(14) . . ?
O012 Ti07 Ti08 115.22(14) . . ?
O012 Ti07 O00B 133.56(18) . . ?
O012 Ti07 O00O 94.48(19) . . ?
O012 Ti07 O00T 91.3(2) . . ?
O00B Ti08 Ti07 36.62(13) . . ?
O00B Ti08 O00H 82.79(17) . . ?
O00B Ti08 O00O 74.98(18) . . ?
O00H Ti08 Ti07 73.64(12) . . ?
O00L Ti08 Ti07 101.29(14) . . ?
O00L Ti08 O00B 95.76(19) . . ?
O00L Ti08 O00H 173.3(2) . . ?
O00L Ti08 O00O 92.99(19) . . ?
O00L Ti08 O00Z 98.8(2) . . ?
O00O Ti08 Ti07 39.10(13) . . ?
O00O Ti08 O00H 80.30(18) . . ?
O00Q Ti08 Ti07 140.92(16) . . ?
O00Q Ti08 O00B 166.0(2) . . ?
O00Q Ti08 O00H 83.78(19) . . ?
O00Q Ti08 O00L 98.0(2) . . ?
O00Q Ti08 O00O 106.7(2) . . ?
O00Q Ti08 O00Z 93.3(2) . . ?
O00Z Ti08 Ti07 116.58(14) . . ?
O00Z Ti08 O00B 82.12(18) . . ?
O00Z Ti08 O00H 87.50(19) . . ?
O00Z Ti08 O00O 155.16(19) . . ?
Ti02 Ti09 Ti05 104.33(4) . . ?
Ti06 Ti09 Ti02 70.21(4) . . ?
Ti06 Ti09 Ti05 136.54(4) . . ?
O00D Ti09 Ti02 109.59(13) . . ?
O00D Ti09 Ti05 117.96(14) . . ?
O00D Ti09 Ti06 40.07(13) . . ?
O00E Ti09 Ti02 40.34(12) . . ?
O00E Ti09 Ti05 72.14(12) . . ?
O00E Ti09 Ti06 110.24(13) . . ?
O00E Ti09 O00D 147.63(19) . . ?
O00E Ti09 O00G 76.41(18) . . ?
O00G Ti09 Ti02 36.79(13) . . ?
O00G Ti09 Ti05 136.96(13) . . ?
O00G Ti09 Ti06 37.43(13) . . ?
O00G Ti09 O00D 77.12(19) . . ?
O00S Ti09 Ti02 119.21(17) . . ?
O00S Ti09 Ti05 103.22(16) . . ?
O00S Ti09 Ti06 117.20(16) . . ?
O00S Ti09 O00D 103.2(2) . . ?
O00S Ti09 O00E 103.9(2) . . ?
O00S Ti09 O00G 112.4(2) . . ?
O00S Ti09 O00X 109.1(2) . . ?
O00X Ti09 Ti02 117.23(15) . . ?
O00X Ti09 Ti05 23.27(15) . . ?
O00X Ti09 Ti06 119.66(14) . . ?
O00X Ti09 O00D 94.8(2) . . ?
O00X Ti09 O00E 92.8(2) . . ?
O00X Ti09 O00G 138.45(19) . . ?
Ti03 O00A Ti02 102.0(2) . . ?
Ti03 O00A Ti04 119.4(2) . . ?
Ti04 O00A Ti02 128.3(2) . . ?
Ti01 O00B Ti08 130.9(2) . . ?
Ti07 O00B Ti01 106.6(2) . . ?
Ti07 O00B Ti08 105.4(2) . . ?
C01E O00C Ti01 134.8(4) . . ?
Ti09 O00D Ti06 101.1(2) . . ?
C02B O00D Ti06 131.2(4) . . ?
C02B O00D Ti09 127.7(4) . . ?
Ti03 O00E Ti02 99.6(2) . . ?
Ti03 O00E Ti09 147.5(2) . . ?
Ti09 O00E Ti02 103.30(18) . . ?
C01F O00F Ti06 134.2(4) . . ?
Ti06 O00G Ti02 131.9(2) . . ?
Ti09 O00G Ti02 107.29(19) . . ?
Ti09 O00G Ti06 106.0(2) . . ?
C01E O00H Ti08 134.4(4) . . ?
N019 O00I Ti05 121.5(4) . . ?
Ti03 O00J Ti01 102.8(2) . . ?
Ti03 O00J Ti05 119.7(2) . . ?
Ti05 O00J Ti01 126.7(2) . . ?
C01F O00K Ti02 135.2(4) . . ?
C01Q O00L Ti08 133.4(4) . . ?
C027 O00M Ti07 164.3(4) . . ?
C02D O00N Ti06 132.5(4) . . ?
Ti07 O00O Ti08 100.2(2) . . ?
C01X O00O Ti07 126.5(4) . . ?
C01X O00O Ti08 128.6(4) . . ?
N014 O00P Ti04 122.8(4) . . ?
C022 O00Q Ti08 141.7(5) . . ?
N016 O00R Ti05 117.5(3) . . ?
C02G O00S Ti09 148.4(5) . . ?
Ti03 O00T Ti01 101.1(2) . . ?
Ti03 O00T Ti07 144.7(2) . . ?
Ti07 O00T Ti01 103.01(19) . . ?
C01R O00U Ti01 140.2(4) . . ?
C02Q O00V Ti05 150.7(5) . . ?
C02E O00W Ti06 144.0(5) . . ?
Ti05 O00X Ti09 132.7(3) . . ?
C021 O00Y Ti02 155.2(5) . . ?
N017 O00Z Ti08 122.0(3) . . ?
N018 O010 Ti06 121.4(4) . . ?
C029 O011 Ti04 157.3(5) . . ?
Ti04 O012 Ti07 134.0(3) . . ?
N015 O013 Ti04 116.6(3) . . ?
O00P N014 Ti02 121.3(3) . . ?
C01D N014 Ti02 121.4(5) . . ?
C01D N014 O00P 115.4(5) . . ?
O013 N015 Ti03 119.5(4) . . ?
C01A N015 Ti03 121.5(5) . . ?
C01A N015 O013 118.5(5) . . ?
O00R N016 Ti03 118.4(4) . . ?
C01C N016 Ti03 121.2(5) . . ?
C01C N016 O00R 120.1(5) . . ?
O00Z N017 Ti01 122.6(4) . . ?
C01B N017 Ti01 121.6(4) . . ?
C01B N017 O00Z 115.6(5) . . ?
O010 N018 Ti02 122.8(4) . . ?
C01I N018 Ti02 121.8(4) . . ?
C01I N018 O010 115.2(5) . . ?
O00I N019 Ti01 121.2(4) . . ?
C01U N019 Ti01 121.4(5) . . ?
C01U N019 O00I 116.2(6) . . ?
N015 C01A C01C 112.7(5) . . ?
N015 C01A C01Y 125.1(6) . . ?
C01C C01A C01Y 122.3(5) . . ?
N017 C01B C01L 122.3(6) . . ?
N017 C01B C01U 114.6(5) . . ?
C01U C01B C01L 123.0(6) . . ?
N016 C01C C01A 113.5(6) . . ?
N016 C01C C02F 123.7(6) . . ?
C01A C01C C02F 122.8(5) . . ?
N014 C01D C01I 112.7(6) . . ?
N014 C01D C023 122.9(6) . . ?
C01I C01D C023 124.4(5) . . ?
O00C C01E C01M 116.3(6) . . ?
O00H C01E O00C 126.4(6) . . ?
O00H C01E C01M 117.3(6) . . ?
O00F C01F O00K 126.5(6) . . ?
O00F C01F C01H 117.5(6) . . ?
O00K C01F C01H 116.0(6) . . ?
C01O C01G C01N 121.1(7) . . ?
C01N C01H C01F 121.8(6) . . ?
C020 C01H C01F 118.0(6) . . ?
C020 C01H C01N 120.1(6) . . ?
N018 C01I C01D 114.9(5) . . ?
N018 C01I C01S 121.2(6) . . ?
C01D C01I C01S 123.9(6) . . ?
C01V C01J C01M 120.8(7) . . ?
C01M C01K C01N 122.5(6) . . ?
C01M C01K C01P 118.3(6) . . ?
C01P C01K C01N 119.0(6) . . ?
C01J C01M C01E 117.5(6) . . ?
C01K C01M C01E 122.5(6) . . ?
C01K C01M C01J 120.0(6) . . ?
C01G C01N C01H 118.5(6) . . ?
C01G C01N C01K 118.5(6) . . ?
C01H C01N C01K 122.9(5) . . ?
C01W C01O C01G 120.0(6) . . ?
C024 C01P C01K 121.0(7) . . ?
O00L C01Q C02A 109.0(6) . . ?
O00L C01Q C02K 109.5(6) . . ?
C02A C01Q C02K 112.0(6) . . ?
O00U C01R C01T 108.1(5) . . ?
O00U C01R C01Z 109.4(5) . . ?
C01Z C01R C01T 113.4(5) . . ?
N019 C01U C01B 113.3(6) . . ?
N019 C01U C02C 123.6(6) . . ?
C01B C01U C02C 123.1(6) . . ?
C024 C01V C01J 119.3(7) . . ?
C01O C01W C020 119.9(7) . . ?
O00O C01X C028 109.1(5) . . ?
O00O C01X C02R 110.9(5) . . ?
C028 C01X C02R 110.4(6) . . ?
C01W C020 C01H 120.4(7) . . ?
O00Y C021 C02V 109.8(6) . . ?
O00Y C021 C02Z 109.6(7) . . ?
C02Z C021 C02V 116.6(9) . . ?
O00Q C022 C02X 110.2(7) . . ?
O00Q C022 C02Y 107.8(7) . . ?
C02X C022 C02Y 112.8(8) . . ?
C01P C024 C01V 120.7(6) . . ?
O00M C027 C02J 109.8(5) . . ?
O00M C027 C02P 108.9(5) . . ?
C02J C027 C02P 111.9(7) . . ?
O011 C029 C02L 109.2(6) . . ?
O011 C029 C02O 109.7(6) . . ?
C02L C029 C02O 112.7(6) . . ?
O00D C02B C025 109.7(6) . . ?
O00D C02B C02H 110.8(5) . . ?
C025 C02B C02H 111.6(6) . . ?
O00N C02D C026 108.9(5) . . ?
O00N C02D C02N 109.7(6) . . ?
C02N C02D C026 113.8(6) . . ?
O00W C02E C02S 108.0(7) . . ?
O00W C02E C02U 109.9(7) . . ?
C02U C02E C02S 114.1(7) . . ?
O00S C02G C02M 109.2(6) . . ?
O00S C02G C02T 109.1(6) . . ?
C02T C02G C02M 112.8(7) . . ?
O00V C02Q C02I 110.6(6) . . ?
O00V C02Q C02W 111.6(7) . . ?
C02W C02Q C02I 114.2(8) . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 9.448
_oxdiff_exptl_absorpt_empirical_full_min 0.564
####################################################################### 
# 
# 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_PTC-69
_database_code_depnum_ccdc_archive 'CCDC 1973839'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H110 N6 O30 Ti9'
_chemical_formula_sum            'C56 H110 N6 O30 Ti9'
_chemical_formula_weight         1778.30

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.0355(4)
_cell_length_b                   19.0161(7)
_cell_length_c                   52.224(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16917.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10699
_cell_measurement_theta_min      3.7560
_cell_measurement_theta_max      27.6290

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             7424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.877
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.851
_oxdiff_exptl_absorpt_empirical_full_max 1.124
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            40891
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         3.391
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             14802
_reflns_number_gt                10983
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1430P)²+137.0980P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14802
_refine_ls_number_parameters     910
_refine_ls_number_restraints     629
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.1088
_refine_ls_wR_factor_ref         0.3093
_refine_ls_wR_factor_gt          0.2903
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Ti2 Ti 0.58095(8) 0.32224(7) 0.57441(3) 0.0344(3) Uani 1 1 d . U . . .
Ti5 Ti 0.57234(8) 0.23996(7) 0.62562(3) 0.0332(3) Uani 1 1 d . . . . .
Ti3 Ti 0.73405(8) 0.34277(8) 0.62163(3) 0.0392(4) Uani 1 1 d . . . . .
Ti8 Ti 0.46996(9) 0.28539(8) 0.67171(3) 0.0423(4) Uani 1 1 d . . . . .
Ti4 Ti 0.44881(9) 0.20999(8) 0.56972(3) 0.0415(4) Uani 1 1 d . U . . .
Ti6 Ti 0.63438(9) 0.35769(8) 0.67645(3) 0.0427(4) Uani 1 1 d . U . . .
Ti1 Ti 0.41179(9) 0.33681(8) 0.53396(3) 0.0421(4) Uani 1 1 d . . . . .
Ti9 Ti 0.39917(9) 0.15360(8) 0.62872(3) 0.0467(4) Uani 1 1 d . . . . .
Ti7 Ti 0.52209(11) 0.42369(10) 0.71595(3) 0.0570(5) Uani 1 1 d . U . . .
O20 O 0.4678(3) 0.2303(3) 0.63905(11) 0.0414(13) Uani 1 1 d . . . . .
O6 O 0.5029(3) 0.3835(3) 0.59423(10) 0.0365(12) Uani 1 1 d . . . . .
O13 O 0.6309(3) 0.3123(3) 0.60952(10) 0.0350(11) Uani 1 1 d . . . . .
O7 O 0.4496(3) 0.3725(3) 0.64957(11) 0.0419(13) Uani 1 1 d . . . . .
O22 O 0.5831(3) 0.2829(3) 0.65771(11) 0.0397(12) Uani 1 1 d . . . . .
O12 O 0.5352(3) 0.2310(3) 0.59205(10) 0.0386(12) Uani 1 1 d . . . . .
O10 O 0.4961(3) 0.2886(3) 0.55296(10) 0.0358(11) Uani 1 1 d . . . . .
O26 O 0.7086(3) 0.3803(3) 0.65128(11) 0.0462(14) Uani 1 1 d . . . . .
O8 O 0.5620(3) 0.4305(3) 0.65445(11) 0.0432(13) Uani 1 1 d . . . . .
O9 O 0.3589(3) 0.2576(3) 0.55324(11) 0.0463(14) Uani 1 1 d . . . . .
O5 O 0.3956(3) 0.3962(3) 0.56994(11) 0.0480(14) Uani 1 1 d . . . . .
O30 O 0.6581(3) 0.2855(3) 0.55662(12) 0.0497(14) Uani 1 1 d . U . . .
O23 O 0.5338(3) 0.3449(3) 0.69479(11) 0.0491(14) Uani 1 1 d . . . . .
O2 O 0.7238(3) 0.4126(3) 0.59475(12) 0.0539(16) Uani 1 1 d . . . . .
O17 O 0.7513(3) 0.2399(3) 0.62726(12) 0.0488(15) Uani 1 1 d . . . . .
O27 O 0.8396(3) 0.3462(3) 0.61983(14) 0.0549(16) Uani 1 1 d . . . . .
O25 O 0.6321(4) 0.4362(4) 0.70267(14) 0.0655(9) Uani 1 1 d . U . . .
O16 O 0.4952(4) 0.0952(3) 0.63144(13) 0.0533(16) Uani 1 1 d . . . . .
O4 O 0.3261(4) 0.3841(3) 0.52366(12) 0.0540(16) Uani 1 1 d . . . . .
O1 O 0.4943(4) 0.4062(3) 0.52881(12) 0.0540(16) Uani 1 1 d . . . . .
O14 O 0.3878(4) 0.1769(3) 0.59632(13) 0.0561(16) Uani 1 1 d . . . . .
O21 O 0.4683(4) 0.2114(4) 0.69231(14) 0.0621(18) Uani 1 1 d . U . . .
N2 N 0.6611(4) 0.4155(4) 0.57866(13) 0.0419(16) Uani 1 1 d . . . . .
O3 O 0.4292(4) 0.2898(4) 0.50461(12) 0.0549(16) Uani 1 1 d . . . . .
O11 O 0.4733(4) 0.1342(3) 0.55202(14) 0.0630(16) Uani 1 1 d . U . . .
N5 N 0.6882(4) 0.1969(4) 0.62787(13) 0.0424(16) Uani 1 1 d . . . . .
O24 O 0.6940(4) 0.3024(4) 0.69547(13) 0.0589(16) Uani 1 1 d . U . . .
O15 O 0.3456(4) 0.0734(4) 0.63263(15) 0.069(2) Uani 1 1 d . U . . .
N6 N 0.5659(4) 0.1276(4) 0.63114(14) 0.0455(17) Uani 1 1 d . . . . .
N1 N 0.5552(4) 0.4096(4) 0.54512(13) 0.0442(16) Uani 1 1 d . . . . .
N4 N 0.3430(4) 0.2580(4) 0.66488(15) 0.0519(18) Uani 1 1 d . . . . .
O19 O 0.4113(4) 0.4008(4) 0.71188(15) 0.073(2) Uani 1 1 d . . . . .
O18 O 0.3232(4) 0.2028(4) 0.64964(16) 0.072(2) Uani 1 1 d . . . . .
N3 N 0.3863(5) 0.3477(4) 0.69703(15) 0.058(2) Uani 1 1 d . . . . .
C28 C 0.4941(5) 0.4244(4) 0.64548(17) 0.0455(13) Uani 1 1 d . U . . .
O29 O 0.4964(5) 0.5151(4) 0.71387(19) 0.086(3) Uani 1 1 d . . . . .
C20 C 0.4361(5) 0.4092(5) 0.58980(18) 0.0489(11) Uani 1 1 d . U . . .
C27 C 0.4021(5) 0.4603(5) 0.60909(18) 0.0494(12) Uani 1 1 d . U . . .
H27 H 0.3602 0.4358 0.6183 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4624(5) 0.4841(5) 0.62880(18) 0.0500(12) Uani 1 1 d . U . . .
H26 H 0.4336 0.5148 0.6406 0.060 Uiso 1 1 calc R U . . .
C44 C 0.7004(6) 0.1306(5) 0.6311(2) 0.0542(18) Uani 1 1 d . U . . .
C42 C 0.6270(6) 0.0901(5) 0.6325(2) 0.0548(18) Uani 1 1 d . U . . .
C25 C 0.5273(5) 0.5296(5) 0.61785(19) 0.0509(11) Uani 1 1 d . U . . .
H25A H 0.5524 0.5550 0.6317 0.061 Uiso 1 1 calc R U . . .
H25B H 0.5666 0.4994 0.6101 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6577(6) 0.4693(5) 0.56392(18) 0.0533(15) Uani 1 1 d . U . . .
C1 C 0.5911(6) 0.4686(5) 0.54628(19) 0.0533(15) Uani 1 1 d . U . . .
O28 O 0.5342(5) 0.4028(6) 0.74853(16) 0.099(3) Uani 1 1 d . U . . .
C45 C 0.7798(6) 0.0989(5) 0.6333(2) 0.067(2) Uani 1 1 d . U . . .
H45A H 0.7750 0.0490 0.6356 0.100 Uiso 1 1 calc R U . . .
H45B H 0.8093 0.1085 0.6181 0.100 Uiso 1 1 calc R U . . .
H45C H 0.8064 0.1188 0.6478 0.100 Uiso 1 1 calc R U . . .
C32 C 0.3109(7) 0.3394(7) 0.6953(3) 0.078(2) Uani 1 1 d . U . . .
C22 C 0.3653(5) 0.5248(5) 0.5962(2) 0.0528(12) Uani 1 1 d . U . . .
H22A H 0.3369 0.5095 0.5811 0.063 Uiso 1 1 calc R U . . .
H22B H 0.3278 0.5458 0.6078 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4925(7) 0.2495(7) 0.4950(2) 0.077(3) Uani 1 1 d . U . . .
H5 H 0.5296 0.2407 0.5090 0.092 Uiso 1 1 calc R U . . .
C11 C 0.2759(6) 0.2429(7) 0.5534(3) 0.075(3) Uani 1 1 d . U . . .
H11 H 0.2521 0.2667 0.5386 0.090 Uiso 1 1 calc R U . . .
C35 C 0.2555(7) 0.3824(7) 0.7118(3) 0.087(3) Uani 1 1 d . U . . .
H35A H 0.2023 0.3694 0.7081 0.130 Uiso 1 1 calc R U . . .
H35B H 0.2663 0.3734 0.7296 0.130 Uiso 1 1 calc R U . . .
H35C H 0.2629 0.4315 0.7083 0.130 Uiso 1 1 calc R U . . .
C4 C 0.7163(7) 0.5264(6) 0.5645(2) 0.070(2) Uani 1 1 d . U . . .
H4A H 0.7028 0.5614 0.5520 0.106 Uiso 1 1 calc R U . . .
H4B H 0.7169 0.5475 0.5812 0.106 Uiso 1 1 calc R U . . .
H4C H 0.7673 0.5076 0.5607 0.106 Uiso 1 1 calc R U . . .
C2 C 0.5673(6) 0.5313(5) 0.5308(2) 0.066(2) Uani 1 1 d . U . . .
H2A H 0.6018 0.5698 0.5346 0.099 Uiso 1 1 calc R U . . .
H2B H 0.5704 0.5201 0.5129 0.099 Uiso 1 1 calc R U . . .
H2C H 0.5144 0.5442 0.5351 0.099 Uiso 1 1 calc R U . . .
C17 C 0.9089(8) 0.3109(13) 0.6150(4) 0.143(5) Uani 1 1 d . U . . .
H17 H 0.8929 0.2642 0.6090 0.172 Uiso 1 1 calc R U . . .
C43 C 0.6266(7) 0.0115(5) 0.6346(2) 0.071(2) Uani 1 1 d . U . . .
H43A H 0.6796 -0.0055 0.6354 0.106 Uiso 1 1 calc R U . . .
H43B H 0.5991 -0.0022 0.6499 0.106 Uiso 1 1 calc R U . . .
H43C H 0.6007 -0.0083 0.6199 0.106 Uiso 1 1 calc R U . . .
C33 C 0.2877(7) 0.2852(7) 0.6776(3) 0.083(2) Uani 1 1 d . U . . .
C8 C 0.2669(8) 0.4324(8) 0.5292(3) 0.104(4) Uani 1 1 d . U . . .
H8 H 0.2607 0.4331 0.5478 0.125 Uiso 1 1 calc R U . . .
C12 C 0.2390(7) 0.2731(8) 0.5780(3) 0.092(3) Uani 1 1 d . U . . .
H12A H 0.1837 0.2633 0.5781 0.137 Uiso 1 1 calc R U . . .
H12B H 0.2631 0.2518 0.5926 0.137 Uiso 1 1 calc R U . . .
H12C H 0.2471 0.3230 0.5785 0.137 Uiso 1 1 calc R U . . .
C23 C 0.4222(5) 0.5781(5) 0.58866(19) 0.0562(12) Uani 1 1 d D U . . .
H23 H 0.4078 0.6123 0.5768 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5007(5) 0.5789(5) 0.59921(19) 0.0554(12) Uani 1 1 d D U . . .
H24 H 0.5354 0.6133 0.5936 0.066 Uiso 1 1 calc R U . . .
C14 C 0.7219(6) 0.2700(6) 0.5416(2) 0.0640(16) Uani 1 1 d D U . . .
H14 H 0.7545 0.3034 0.5511 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2616(7) 0.1649(7) 0.5506(3) 0.086(3) Uani 1 1 d . U . . .
H13A H 0.2061 0.1559 0.5507 0.129 Uiso 1 1 calc R U . . .
H13B H 0.2836 0.1488 0.5347 0.129 Uiso 1 1 calc R U . . .
H13C H 0.2859 0.1404 0.5646 0.129 Uiso 1 1 calc R U . . .
C6 C 0.5335(8) 0.2902(8) 0.4746(3) 0.097(3) Uani 1 1 d . U . . .
H6A H 0.5765 0.2630 0.4680 0.146 Uiso 1 1 calc R U . . .
H6B H 0.4974 0.3004 0.4610 0.146 Uiso 1 1 calc R U . . .
H6C H 0.5531 0.3334 0.4817 0.146 Uiso 1 1 calc R U . . .
C29 C 0.4437(10) 0.5612(8) 0.7025(3) 0.110(4) Uani 1 1 d . U . . .
H29 H 0.4145 0.5347 0.6895 0.132 Uiso 1 1 calc R U . . .
C7 C 0.4635(8) 0.1808(7) 0.4852(3) 0.095(3) Uani 1 1 d . U . . .
H7A H 0.5069 0.1539 0.4788 0.142 Uiso 1 1 calc R U . . .
H7B H 0.4387 0.1554 0.4989 0.142 Uiso 1 1 calc R U . . .
H7C H 0.4263 0.1887 0.4717 0.142 Uiso 1 1 calc R U . . .
C34 C 0.2037(7) 0.2605(7) 0.6757(3) 0.090(3) Uani 1 1 d . U . . .
H34A H 0.1713 0.2882 0.6869 0.135 Uiso 1 1 calc R U . . .
H34B H 0.1856 0.2657 0.6584 0.135 Uiso 1 1 calc R U . . .
H34C H 0.2006 0.2119 0.6806 0.135 Uiso 1 1 calc R U . . .
C16 C 0.7690(8) 0.2128(8) 0.5500(3) 0.104(3) Uani 1 1 d D U . . .
H16A H 0.8118 0.2062 0.5382 0.157 Uiso 1 1 calc R U . . .
H16B H 0.7892 0.2227 0.5667 0.157 Uiso 1 1 calc R U . . .
H16C H 0.7377 0.1708 0.5506 0.157 Uiso 1 1 calc R U . . .
C53 C 0.6883(6) 0.4874(6) 0.7092(2) 0.0678(10) Uani 1 1 d . U . . .
H53 H 0.6691 0.5275 0.6991 0.081 Uiso 1 1 calc R U . . .
C9 C 0.2901(10) 0.5027(9) 0.5214(3) 0.121(4) Uani 1 1 d . U . . .
H9A H 0.2488 0.5352 0.5254 0.181 Uiso 1 1 calc R U . . .
H9B H 0.3369 0.5161 0.5304 0.181 Uiso 1 1 calc R U . . .
H9C H 0.3001 0.5032 0.5033 0.181 Uiso 1 1 calc R U . . .
C39 C 0.4879(8) 0.0629(7) 0.5487(3) 0.102(3) Uani 1 1 d D U . . .
H39 H 0.4752 0.0488 0.5311 0.122 Uiso 1 1 calc R U . . .
C10 C 0.1908(9) 0.4072(9) 0.5181(3) 0.122(4) Uani 1 1 d . U . . .
H10A H 0.1502 0.4405 0.5220 0.182 Uiso 1 1 calc R U . . .
H10B H 0.1960 0.4025 0.4999 0.182 Uiso 1 1 calc R U . . .
H10C H 0.1776 0.3624 0.5255 0.182 Uiso 1 1 calc R U . . .
C15 C 0.7310(9) 0.3093(8) 0.5190(3) 0.107(3) Uani 1 1 d D U . . .
H15A H 0.7773 0.2939 0.5101 0.160 Uiso 1 1 calc R U . . .
H15B H 0.6859 0.3026 0.5082 0.160 Uiso 1 1 calc R U . . .
H15C H 0.7360 0.3582 0.5232 0.160 Uiso 1 1 calc R U . . .
C54 C 0.6825(7) 0.5152(6) 0.7342(2) 0.0696(11) Uani 1 1 d . U . . .
H54A H 0.6283 0.5176 0.7391 0.104 Uiso 1 1 calc R U . . .
H54B H 0.7104 0.4853 0.7459 0.104 Uiso 1 1 calc R U . . .
H54C H 0.7050 0.5615 0.7346 0.104 Uiso 1 1 calc R U . . .
C31 C 0.3867(10) 0.5879(9) 0.7211(3) 0.121(4) Uani 1 1 d . U . . .
H31A H 0.3512 0.6196 0.7127 0.181 Uiso 1 1 calc R U . . .
H31B H 0.3578 0.5493 0.7283 0.181 Uiso 1 1 calc R U . . .
H31C H 0.4139 0.6124 0.7345 0.181 Uiso 1 1 calc R U . . .
C36 C 0.3257(16) 0.0133(12) 0.6457(5) 0.184(6) Uani 1 1 d D U . . .
H36 H 0.3653 0.0137 0.6593 0.221 Uiso 1 1 calc R U . . .
C46 C 0.7220(9) 0.2376(9) 0.7018(3) 0.104(3) Uani 1 1 d . U . . .
H46 H 0.6918 0.2011 0.6929 0.125 Uiso 1 1 calc R U . . .
C18 C 0.9518(10) 0.3407(13) 0.5941(4) 0.159(6) Uani 1 1 d . U . . .
H18A H 0.9992 0.3145 0.5915 0.239 Uiso 1 1 calc R U . . .
H18B H 0.9204 0.3390 0.5789 0.239 Uiso 1 1 calc R U . . .
H18C H 0.9646 0.3887 0.5980 0.239 Uiso 1 1 calc R U . . .
C55 C 0.7634(6) 0.4806(6) 0.6993(2) 0.0700(11) Uani 1 1 d . U . . .
H55A H 0.7605 0.4614 0.6823 0.105 Uiso 1 1 calc R U . . .
H55B H 0.7882 0.5259 0.6986 0.105 Uiso 1 1 calc R U . . .
H55C H 0.7936 0.4497 0.7100 0.105 Uiso 1 1 calc R U . . .
C19 C 0.9546(10) 0.2984(13) 0.6378(4) 0.159(6) Uani 1 1 d . U . . .
H19A H 1.0019 0.2738 0.6333 0.238 Uiso 1 1 calc R U . . .
H19B H 0.9677 0.3425 0.6456 0.238 Uiso 1 1 calc R U . . .
H19C H 0.9246 0.2705 0.6496 0.238 Uiso 1 1 calc R U . . .
C30 C 0.4846(11) 0.6190(9) 0.6893(4) 0.124(4) Uani 1 1 d . U . . .
H30A H 0.4467 0.6499 0.6817 0.186 Uiso 1 1 calc R U . . .
H30B H 0.5157 0.6448 0.7014 0.186 Uiso 1 1 calc R U . . .
H30C H 0.5181 0.6001 0.6762 0.186 Uiso 1 1 calc R U . . .
C38 C 0.3513(16) -0.0485(12) 0.6308(5) 0.200(7) Uani 1 1 d D U . . .
H38A H 0.3375 -0.0907 0.6399 0.300 Uiso 1 1 calc R U . . .
H38B H 0.3258 -0.0483 0.6144 0.300 Uiso 1 1 calc R U . . .
H38C H 0.4071 -0.0468 0.6284 0.300 Uiso 1 1 calc R U . . .
C56 C 0.4627(11) 0.1617(10) 0.7101(4) 0.146(4) Uani 1 1 d D U . . .
H56 H 0.4932 0.1847 0.7236 0.176 Uiso 1 1 calc R U . . .
C51 C 0.5236(16) 0.3842(13) 0.7738(5) 0.196(6) Uani 1 1 d D U . . .
H51 H 0.5665 0.4001 0.7849 0.235 Uiso 1 1 calc R U . . .
C48 C 0.8045(11) 0.2292(11) 0.6965(4) 0.141(4) Uani 1 1 d . U . . .
H48A H 0.8208 0.1827 0.7013 0.212 Uiso 1 1 calc R U . . .
H48B H 0.8136 0.2360 0.6785 0.212 Uiso 1 1 calc R U . . .
H48C H 0.8339 0.2633 0.7060 0.212 Uiso 1 1 calc R U . . .
C41 C 0.4444(12) 0.0200(9) 0.5669(4) 0.136(4) Uani 1 1 d . U . . .
H41A H 0.4560 -0.0287 0.5640 0.204 Uiso 1 1 calc R U . . .
H41B H 0.4594 0.0327 0.5840 0.204 Uiso 1 1 calc R U . . .
H41C H 0.3892 0.0279 0.5647 0.204 Uiso 1 1 calc R U . . .
C37 C 0.2547(16) 0.0190(13) 0.6606(5) 0.197(7) Uani 1 1 d . U . . .
H37A H 0.2447 -0.0248 0.6692 0.296 Uiso 1 1 calc R U . . .
H37B H 0.2605 0.0557 0.6731 0.296 Uiso 1 1 calc R U . . .
H37C H 0.2115 0.0299 0.6495 0.296 Uiso 1 1 calc R U . . .
C40 C 0.5730(9) 0.0543(10) 0.5535(4) 0.142(4) Uani 1 1 d D U . . .
H40A H 0.5872 0.0058 0.5514 0.213 Uiso 1 1 calc R U . . .
H40B H 0.6021 0.0824 0.5415 0.213 Uiso 1 1 calc R U . . .
H40C H 0.5850 0.0692 0.5706 0.213 Uiso 1 1 calc R U . . .
C58 C 0.5120(12) 0.0979(9) 0.7068(4) 0.159(5) Uani 1 1 d D U . . .
H58A H 0.5028 0.0661 0.7207 0.239 Uiso 1 1 calc R U . . .
H58B H 0.4986 0.0752 0.6909 0.239 Uiso 1 1 calc R U . . .
H58C H 0.5664 0.1111 0.7065 0.239 Uiso 1 1 calc R U . . .
C50 C 0.5145(17) 0.3061(13) 0.7735(5) 0.211(7) Uani 1 1 d D U . . .
H50A H 0.5069 0.2894 0.7907 0.317 Uiso 1 1 calc R U . . .
H50B H 0.4699 0.2937 0.7632 0.317 Uiso 1 1 calc R U . . .
H50C H 0.5609 0.2851 0.7665 0.317 Uiso 1 1 calc R U . . .
C57 C 0.3857(10) 0.1603(11) 0.7231(4) 0.145(4) Uani 1 1 d D U . . .
H57A H 0.3853 0.1235 0.7357 0.217 Uiso 1 1 calc R U . . .
H57B H 0.3766 0.2047 0.7314 0.217 Uiso 1 1 calc R U . . .
H57C H 0.3450 0.1519 0.7108 0.217 Uiso 1 1 calc R U . . .
C52 C 0.4457(15) 0.4087(15) 0.7825(5) 0.210(7) Uani 1 1 d D U . . .
H52A H 0.4382 0.3958 0.8001 0.315 Uiso 1 1 calc R U . . .
H52B H 0.4427 0.4589 0.7808 0.315 Uiso 1 1 calc R U . . .
H52C H 0.4057 0.3872 0.7722 0.315 Uiso 1 1 calc R U . . .
C47 C 0.7117(12) 0.2310(11) 0.7292(4) 0.145(4) Uani 1 1 d . U . . .
H47A H 0.7306 0.1859 0.7347 0.218 Uiso 1 1 calc R U . . .
H47B H 0.7406 0.2675 0.7377 0.218 Uiso 1 1 calc R U . . .
H47C H 0.6570 0.2352 0.7333 0.218 Uiso 1 1 calc R U . . .


_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
Ti2 O30 1.755(6) . ?
Ti2 O10 1.938(5) . ?
Ti2 O13 2.030(5) . ?
Ti2 O6 2.049(5) . ?
Ti2 O12 2.114(5) . ?
Ti2 N2 2.249(7) . ?
Ti2 N1 2.300(7) . ?
Ti2 Ti5 3.1017(19) . ?
Ti2 Ti4 3.112(2) . ?
Ti5 O22 1.874(6) . ?
Ti5 O12 1.872(5) . ?
Ti5 O13 1.895(5) . ?
Ti5 O20 1.923(5) . ?
Ti5 N5 2.140(7) . ?
Ti5 N6 2.160(7) . ?
Ti5 Ti8 3.096(2) . ?
Ti5 Ti9 3.380(2) . ?
Ti5 Ti3 3.3845(19) . ?
Ti3 O26 1.759(6) . ?
Ti3 O27 1.802(6) . ?
Ti3 O2 1.940(6) . ?
Ti3 O13 1.956(5) . ?
Ti3 O17 2.000(6) . ?
Ti3 Ti6 3.341(2) . ?
Ti8 O21 1.771(7) . ?
Ti8 O23 1.979(6) . ?
Ti8 O20 2.002(6) . ?
Ti8 O7 2.050(6) . ?
Ti8 O22 2.061(5) . ?
Ti8 N4 2.253(8) . ?
Ti8 N3 2.277(8) . ?
Ti8 Ti6 3.130(2) . ?
Ti4 O11 1.761(7) . ?
Ti4 O14 1.846(7) . ?
Ti4 O10 1.911(5) . ?
Ti4 O12 1.919(5) . ?
Ti4 O9 1.977(6) . ?
Ti4 Ti1 3.115(2) . ?
Ti4 Ti9 3.370(2) . ?
Ti6 O24 1.768(6) . ?
Ti6 O26 1.874(6) . ?
Ti6 O22 1.934(6) . ?
Ti6 O23 1.979(6) . ?
Ti6 O25 2.026(7) . ?
Ti6 O8 2.181(6) . ?
Ti6 Ti7 3.081(2) . ?
Ti1 O4 1.797(6) . ?
Ti1 O3 1.799(6) . ?
Ti1 O1 1.947(6) . ?
Ti1 O10 1.971(5) . ?
Ti1 O9 2.023(6) . ?
Ti1 O5 2.209(6) . ?
Ti9 O14 1.760(7) . ?
Ti9 O15 1.790(7) . ?
Ti9 O18 1.935(7) . ?
Ti9 O20 1.945(6) . ?
Ti9 O16 1.982(6) . ?
Ti7 O28 1.760(9) . ?
Ti7 O29 1.795(8) . ?
Ti7 O23 1.872(6) . ?
Ti7 O19 1.949(8) . ?
Ti7 O25 2.013(7) . ?
O6 C20 1.259(10) . ?
O7 C28 1.263(10) . ?
O8 C28 1.254(10) . ?
O9 C11 1.441(11) . ?
O5 C20 1.270(11) . ?
O30 C14 1.372(11) . ?
O2 N2 1.360(9) . ?
O17 N5 1.350(9) . ?
O27 C17 1.381(17) . ?
O25 C53 1.408(13) . ?
O16 N6 1.353(9) . ?
O4 C8 1.394(14) . ?
O1 N1 1.344(9) . ?
O21 C56 1.330(17) . ?
N2 C3 1.282(11) . ?
O3 C5 1.415(13) . ?
O11 C39 1.391(15) . ?
N5 C44 1.289(11) . ?
O24 C46 1.362(16) . ?
O15 C36 1.37(2) . ?
N6 C42 1.264(11) . ?
N1 C1 1.279(11) . ?
N4 C33 1.264(14) . ?
N4 O18 1.359(10) . ?
O19 N3 1.342(11) . ?
N3 C32 1.297(14) . ?
C28 C26 1.528(12) . ?
O29 C29 1.388(17) . ?
C20 C27 1.516(13) . ?
C27 C26 1.522(13) . ?
C27 C22 1.533(12) . ?
C27 H27 0.9800 . ?
C26 C25 1.516(13) . ?
C26 H26 0.9800 . ?
C44 C42 1.471(14) . ?
C44 C45 1.484(12) . ?
C42 C43 1.499(13) . ?
C25 C24 1.426(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C3 C1 1.462(13) . ?
C3 C4 1.476(13) . ?
C1 C2 1.495(13) . ?
O28 C51 1.38(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C32 C33 1.442(18) . ?
C32 C35 1.516(15) . ?
C22 C23 1.456(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C5 C6 1.490(18) . ?
C5 C7 1.486(18) . ?
C5 H5 0.9800 . ?
C11 C13 1.510(17) . ?
C11 C12 1.542(18) . ?
C11 H11 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C17 C18 1.43(3) . ?
C17 C19 1.44(2) . ?
C17 H17 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C33 C34 1.510(16) . ?
C8 C9 1.45(2) . ?
C8 C10 1.50(2) . ?
C8 H8 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C23 C24 1.445(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C14 C15 1.407(13) . ?
C14 C16 1.420(13) . ?
C14 H14 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C29 C31 1.46(2) . ?
C29 C30 1.47(2) . ?
C29 H29 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C53 C55 1.387(15) . ?
C53 C54 1.413(15) . ?
C53 H53 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C39 C41 1.46(2) . ?
C39 C40 1.480(9) . ?
C39 H39 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C36 C37 1.44(3) . ?
C36 C38 1.476(10) . ?
C36 H36 0.9800 . ?
C46 C47 1.45(2) . ?
C46 C48 1.44(2) . ?
C46 H46 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C56 C57 1.478(9) . ?
C56 C58 1.486(10) . ?
C56 H56 0.9800 . ?
C51 C52 1.478(10) . ?
C51 C50 1.493(10) . ?
C51 H51 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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
O30 Ti2 O10 97.0(3) . . ?
O30 Ti2 O13 97.3(3) . . ?
O10 Ti2 O13 143.5(2) . . ?
O30 Ti2 O6 168.6(3) . . ?
O10 Ti2 O6 89.7(2) . . ?
O13 Ti2 O6 82.5(2) . . ?
O30 Ti2 O12 100.4(3) . . ?
O10 Ti2 O12 72.9(2) . . ?
O13 Ti2 O12 71.6(2) . . ?
O6 Ti2 O12 90.4(2) . . ?
O30 Ti2 N2 84.9(3) . . ?
O10 Ti2 N2 140.4(2) . . ?
O13 Ti2 N2 74.3(2) . . ?
O6 Ti2 N2 84.0(2) . . ?
O12 Ti2 N2 145.9(2) . . ?
O30 Ti2 N1 94.5(3) . . ?
O10 Ti2 N1 73.2(2) . . ?
O13 Ti2 N1 138.4(2) . . ?
O6 Ti2 N1 78.5(2) . . ?
O12 Ti2 N1 144.3(2) . . ?
N2 Ti2 N1 67.2(2) . . ?
O30 Ti2 Ti5 106.9(2) . . ?
O10 Ti2 Ti5 107.27(16) . . ?
O13 Ti2 Ti5 36.30(14) . . ?
O6 Ti2 Ti5 79.68(15) . . ?
O12 Ti2 Ti5 36.17(15) . . ?
N2 Ti2 Ti5 109.96(18) . . ?
N1 Ti2 Ti5 158.21(19) . . ?
O30 Ti2 Ti4 103.1(2) . . ?
O10 Ti2 Ti4 35.74(15) . . ?
O13 Ti2 Ti4 108.08(15) . . ?
O6 Ti2 Ti4 87.75(16) . . ?
O12 Ti2 Ti4 37.28(14) . . ?
N2 Ti2 Ti4 171.03(19) . . ?
N1 Ti2 Ti4 107.76(18) . . ?
Ti5 Ti2 Ti4 71.80(5) . . ?
O22 Ti5 O12 155.6(2) . . ?
O22 Ti5 O13 91.7(2) . . ?
O12 Ti5 O13 80.1(2) . . ?
O22 Ti5 O20 78.8(2) . . ?
O12 Ti5 O20 91.1(2) . . ?
O13 Ti5 O20 135.9(2) . . ?
O22 Ti5 N5 91.6(3) . . ?
O12 Ti5 N5 109.2(3) . . ?
O13 Ti5 N5 79.4(2) . . ?
O20 Ti5 N5 142.9(3) . . ?
O22 Ti5 N6 108.5(3) . . ?
O12 Ti5 N6 91.0(3) . . ?
O13 Ti5 N6 143.5(3) . . ?
O20 Ti5 N6 79.0(3) . . ?
N5 Ti5 N6 70.2(3) . . ?
O22 Ti5 Ti8 40.32(16) . . ?
O12 Ti5 Ti8 124.29(18) . . ?
O13 Ti5 Ti8 116.04(17) . . ?
O20 Ti5 Ti8 38.86(17) . . ?
N5 Ti5 Ti8 125.7(2) . . ?
N6 Ti5 Ti8 98.3(2) . . ?
O22 Ti5 Ti2 123.13(18) . . ?
O12 Ti5 Ti2 41.79(16) . . ?
O13 Ti5 Ti2 39.35(16) . . ?
O20 Ti5 Ti2 113.99(18) . . ?
N5 Ti5 Ti2 101.34(19) . . ?
N6 Ti5 Ti2 128.1(2) . . ?
Ti8 Ti5 Ti2 123.80(6) . . ?
O22 Ti5 Ti9 104.72(17) . . ?
O12 Ti5 Ti9 72.87(17) . . ?
O13 Ti5 Ti9 146.40(16) . . ?
O20 Ti5 Ti9 29.27(17) . . ?
N5 Ti5 Ti9 128.07(19) . . ?
N6 Ti5 Ti9 57.9(2) . . ?
Ti8 Ti5 Ti9 66.83(5) . . ?
Ti2 Ti5 Ti9 109.13(5) . . ?
O22 Ti5 Ti3 73.96(17) . . ?
O12 Ti5 Ti3 105.68(17) . . ?
O13 Ti5 Ti3 28.99(15) . . ?
O20 Ti5 Ti3 146.27(18) . . ?
N5 Ti5 Ti3 58.23(19) . . ?
N6 Ti5 Ti3 128.4(2) . . ?
Ti8 Ti5 Ti3 110.20(6) . . ?
Ti2 Ti5 Ti3 67.48(4) . . ?
Ti9 Ti5 Ti3 173.70(6) . . ?
O26 Ti3 O27 106.1(3) . . ?
O26 Ti3 O2 109.7(3) . . ?
O27 Ti3 O2 91.6(3) . . ?
O26 Ti3 O13 100.6(2) . . ?
O27 Ti3 O13 153.0(3) . . ?
O2 Ti3 O13 83.6(2) . . ?
O26 Ti3 O17 107.7(3) . . ?
O27 Ti3 O17 84.1(3) . . ?
O2 Ti3 O17 142.1(3) . . ?
O13 Ti3 O17 83.7(2) . . ?
O26 Ti3 Ti6 23.93(19) . . ?
O27 Ti3 Ti6 123.3(2) . . ?
O2 Ti3 Ti6 121.1(2) . . ?
O13 Ti3 Ti6 81.12(16) . . ?
O17 Ti3 Ti6 91.81(19) . . ?
O26 Ti3 Ti5 88.82(19) . . ?
O27 Ti3 Ti5 146.8(2) . . ?
O2 Ti3 Ti5 111.51(17) . . ?
O13 Ti3 Ti5 28.02(15) . . ?
O17 Ti3 Ti5 62.96(16) . . ?
Ti6 Ti3 Ti5 65.33(4) . . ?
O21 Ti8 O23 95.3(3) . . ?
O21 Ti8 O20 95.8(3) . . ?
O23 Ti8 O20 145.9(2) . . ?
O21 Ti8 O7 169.1(3) . . ?
O23 Ti8 O7 88.5(2) . . ?
O20 Ti8 O7 86.5(2) . . ?
O21 Ti8 O22 102.3(3) . . ?
O23 Ti8 O22 73.5(2) . . ?
O20 Ti8 O22 72.7(2) . . ?
O7 Ti8 O22 88.6(2) . . ?
O21 Ti8 N4 84.1(3) . . ?
O23 Ti8 N4 139.1(3) . . ?
O20 Ti8 N4 74.1(3) . . ?
O7 Ti8 N4 86.3(3) . . ?
O22 Ti8 N4 146.7(3) . . ?
O21 Ti8 N3 92.9(3) . . ?
O23 Ti8 N3 72.1(3) . . ?
O20 Ti8 N3 139.1(3) . . ?
O7 Ti8 N3 78.5(3) . . ?
O22 Ti8 N3 143.4(3) . . ?
N4 Ti8 N3 67.1(3) . . ?
O21 Ti8 Ti5 105.0(2) . . ?
O23 Ti8 Ti5 108.89(18) . . ?
O20 Ti8 Ti5 37.06(15) . . ?
O7 Ti8 Ti5 83.23(17) . . ?
O22 Ti8 Ti5 36.02(16) . . ?
N4 Ti8 Ti5 110.7(2) . . ?
N3 Ti8 Ti5 161.7(2) . . ?
O21 Ti8 Ti6 108.4(2) . . ?
O23 Ti8 Ti6 37.73(17) . . ?
O20 Ti8 Ti6 108.29(16) . . ?
O7 Ti8 Ti6 80.85(16) . . ?
O22 Ti8 Ti6 37.01(16) . . ?
N4 Ti8 Ti6 166.7(2) . . ?
N3 Ti8 Ti6 106.6(2) . . ?
Ti5 Ti8 Ti6 71.32(5) . . ?
O11 Ti4 O14 104.4(3) . . ?
O11 Ti4 O10 107.4(3) . . ?
O14 Ti4 O10 148.1(3) . . ?
O11 Ti4 O12 107.9(3) . . ?
O14 Ti4 O12 92.6(3) . . ?
O10 Ti4 O12 78.0(2) . . ?
O11 Ti4 O9 109.2(3) . . ?
O14 Ti4 O9 92.7(3) . . ?
O10 Ti4 O9 76.6(2) . . ?
O12 Ti4 O9 139.7(2) . . ?
O11 Ti4 Ti2 115.5(2) . . ?
O14 Ti4 Ti2 125.6(2) . . ?
O10 Ti4 Ti2 36.33(16) . . ?
O12 Ti4 Ti2 41.83(16) . . ?
O9 Ti4 Ti2 106.29(18) . . ?
O11 Ti4 Ti1 111.5(3) . . ?
O14 Ti4 Ti1 127.0(2) . . ?
O10 Ti4 Ti1 37.32(15) . . ?
O12 Ti4 Ti1 111.00(17) . . ?
O9 Ti4 Ti1 39.41(17) . . ?
Ti2 Ti4 Ti1 70.28(5) . . ?
O11 Ti4 Ti9 106.2(3) . . ?
O14 Ti4 Ti9 20.30(19) . . ?
O10 Ti4 Ti9 140.68(17) . . ?
O12 Ti4 Ti9 72.73(17) . . ?
O9 Ti4 Ti9 110.44(19) . . ?
Ti2 Ti4 Ti9 109.13(6) . . ?
Ti1 Ti4 Ti9 138.05(7) . . ?
O24 Ti6 O26 98.2(3) . . ?
O24 Ti6 O22 96.1(3) . . ?
O26 Ti6 O22 96.8(2) . . ?
O24 Ti6 O23 98.8(3) . . ?
O26 Ti6 O23 162.2(3) . . ?
O22 Ti6 O23 76.3(2) . . ?
O24 Ti6 O25 94.0(3) . . ?
O26 Ti6 O25 108.5(3) . . ?
O22 Ti6 O25 151.0(3) . . ?
O23 Ti6 O25 75.3(3) . . ?
O24 Ti6 O8 176.9(3) . . ?
O26 Ti6 O8 82.3(2) . . ?
O22 Ti6 O8 86.8(2) . . ?
O23 Ti6 O8 81.0(2) . . ?
O25 Ti6 O8 83.0(3) . . ?
O24 Ti6 Ti7 102.9(2) . . ?
O26 Ti6 Ti7 142.7(2) . . ?
O22 Ti6 Ti7 110.95(17) . . ?
O23 Ti6 Ti7 35.69(19) . . ?
O25 Ti6 Ti7 40.1(2) . . ?
O8 Ti6 Ti7 75.11(16) . . ?
O24 Ti6 Ti8 107.3(2) . . ?
O26 Ti6 Ti8 130.48(19) . . ?
O22 Ti6 Ti8 39.91(16) . . ?
O23 Ti6 Ti8 37.72(18) . . ?
O25 Ti6 Ti8 111.1(2) . . ?
O8 Ti6 Ti8 74.45(15) . . ?
Ti7 Ti6 Ti8 71.11(6) . . ?
O24 Ti6 Ti3 98.0(2) . . ?
O26 Ti6 Ti3 22.38(18) . . ?
O22 Ti6 Ti3 74.56(17) . . ?
O23 Ti6 Ti3 147.65(19) . . ?
O25 Ti6 Ti3 130.6(2) . . ?
O8 Ti6 Ti3 83.68(16) . . ?
Ti7 Ti6 Ti3 157.53(7) . . ?
Ti8 Ti6 Ti3 110.48(6) . . ?
O4 Ti1 O3 97.3(3) . . ?
O4 Ti1 O1 101.9(3) . . ?
O3 Ti1 O1 95.8(3) . . ?
O4 Ti1 O10 167.2(3) . . ?
O3 Ti1 O10 94.5(3) . . ?
O1 Ti1 O10 81.9(2) . . ?
O4 Ti1 O9 99.1(3) . . ?
O3 Ti1 O9 97.3(3) . . ?
O1 Ti1 O9 153.5(2) . . ?
O10 Ti1 O9 74.2(2) . . ?
O4 Ti1 O5 84.1(3) . . ?
O3 Ti1 O5 177.6(3) . . ?
O1 Ti1 O5 82.0(3) . . ?
O10 Ti1 O5 84.3(2) . . ?
O9 Ti1 O5 84.3(2) . . ?
O4 Ti1 Ti4 137.0(2) . . ?
O3 Ti1 Ti4 95.3(2) . . ?
O1 Ti1 Ti4 117.48(18) . . ?
O10 Ti1 Ti4 35.98(15) . . ?
O9 Ti1 Ti4 38.35(16) . . ?
O5 Ti1 Ti4 84.89(16) . . ?
O14 Ti9 O15 105.5(3) . . ?
O14 Ti9 O18 110.3(3) . . ?
O15 Ti9 O18 90.4(3) . . ?
O14 Ti9 O20 98.3(3) . . ?
O15 Ti9 O20 156.1(3) . . ?
O18 Ti9 O20 83.3(3) . . ?
O14 Ti9 O16 107.5(3) . . ?
O15 Ti9 O16 86.3(3) . . ?
O18 Ti9 O16 141.5(3) . . ?
O20 Ti9 O16 84.5(2) . . ?
O14 Ti9 Ti4 21.3(2) . . ?
O15 Ti9 Ti4 120.2(3) . . ?
O18 Ti9 Ti4 122.0(3) . . ?
O20 Ti9 Ti4 82.20(17) . . ?
O16 Ti9 Ti4 92.1(2) . . ?
O14 Ti9 Ti5 85.9(2) . . ?
O15 Ti9 Ti5 149.9(3) . . ?
O18 Ti9 Ti5 112.1(2) . . ?
O20 Ti9 Ti5 28.91(16) . . ?
O16 Ti9 Ti5 63.60(17) . . ?
Ti4 Ti9 Ti5 65.33(4) . . ?
O28 Ti7 O29 107.8(5) . . ?
O28 Ti7 O23 112.2(4) . . ?
O29 Ti7 O23 139.9(4) . . ?
O28 Ti7 O19 99.7(4) . . ?
O29 Ti7 O19 88.5(4) . . ?
O23 Ti7 O19 81.9(3) . . ?
O28 Ti7 O25 104.5(4) . . ?
O29 Ti7 O25 95.3(4) . . ?
O23 Ti7 O25 78.0(3) . . ?
O19 Ti7 O25 153.0(3) . . ?
O28 Ti7 Ti6 118.9(3) . . ?
O29 Ti7 Ti6 120.4(3) . . ?
O23 Ti7 Ti6 38.07(19) . . ?
O19 Ti7 Ti6 115.9(2) . . ?
O25 Ti7 Ti6 40.5(2) . . ?
Ti5 O20 Ti9 121.8(3) . . ?
Ti5 O20 Ti8 104.1(3) . . ?
Ti9 O20 Ti8 129.8(3) . . ?
C20 O6 Ti2 135.5(6) . . ?
Ti5 O13 Ti3 123.0(3) . . ?
Ti5 O13 Ti2 104.4(2) . . ?
Ti3 O13 Ti2 129.9(3) . . ?
C28 O7 Ti8 128.7(5) . . ?
Ti5 O22 Ti6 144.8(3) . . ?
Ti5 O22 Ti8 103.7(2) . . ?
Ti6 O22 Ti8 103.1(3) . . ?
Ti5 O12 Ti4 147.9(3) . . ?
Ti5 O12 Ti2 102.0(2) . . ?
Ti4 O12 Ti2 100.9(2) . . ?
Ti4 O10 Ti2 107.9(2) . . ?
Ti4 O10 Ti1 106.7(2) . . ?
Ti2 O10 Ti1 132.9(3) . . ?
Ti3 O26 Ti6 133.7(3) . . ?
C28 O8 Ti6 131.3(5) . . ?
C11 O9 Ti4 132.0(6) . . ?
C11 O9 Ti1 125.8(6) . . ?
Ti4 O9 Ti1 102.2(2) . . ?
C20 O5 Ti1 136.5(6) . . ?
C14 O30 Ti2 168.9(6) . . ?
Ti7 O23 Ti8 139.4(3) . . ?
Ti7 O23 Ti6 106.2(3) . . ?
Ti8 O23 Ti6 104.6(3) . . ?
N2 O2 Ti3 123.0(4) . . ?
N5 O17 Ti3 118.6(4) . . ?
C17 O27 Ti3 147.6(11) . . ?
C53 O25 Ti7 129.2(6) . . ?
C53 O25 Ti6 131.3(6) . . ?
Ti7 O25 Ti6 99.4(3) . . ?
N6 O16 Ti9 118.7(5) . . ?
C8 O4 Ti1 148.8(8) . . ?
N1 O1 Ti1 120.1(5) . . ?
Ti9 O14 Ti4 138.4(4) . . ?
C56 O21 Ti8 172.2(10) . . ?
C3 N2 O2 116.0(7) . . ?
C3 N2 Ti2 122.9(6) . . ?
O2 N2 Ti2 120.4(5) . . ?
C5 O3 Ti1 134.2(7) . . ?
C39 O11 Ti4 155.0(9) . . ?
C44 N5 O17 117.8(7) . . ?
C44 N5 Ti5 122.0(6) . . ?
O17 N5 Ti5 120.1(5) . . ?
C46 O24 Ti6 151.2(9) . . ?
C36 O15 Ti9 153.0(14) . . ?
C42 N6 O16 118.5(7) . . ?
C42 N6 Ti5 121.6(7) . . ?
O16 N6 Ti5 119.8(5) . . ?
C1 N1 O1 116.1(7) . . ?
C1 N1 Ti2 120.7(6) . . ?
O1 N1 Ti2 122.3(5) . . ?
C33 N4 O18 116.0(9) . . ?
C33 N4 Ti8 122.6(8) . . ?
O18 N4 Ti8 120.7(5) . . ?
N3 O19 Ti7 122.6(6) . . ?
N4 O18 Ti9 122.5(5) . . ?
C32 N3 O19 116.4(9) . . ?
C32 N3 Ti8 121.2(8) . . ?
O19 N3 Ti8 121.9(6) . . ?
O8 C28 O7 124.3(8) . . ?
O8 C28 C26 118.0(8) . . ?
O7 C28 C26 117.7(7) . . ?
C29 O29 Ti7 142.7(10) . . ?
O6 C20 O5 124.5(8) . . ?
O6 C20 C27 118.1(8) . . ?
O5 C20 C27 117.4(8) . . ?
C20 C27 C26 112.5(8) . . ?
C20 C27 C22 112.1(8) . . ?
C26 C27 C22 109.6(7) . . ?
C20 C27 H27 107.5 . . ?
C26 C27 H27 107.5 . . ?
C22 C27 H27 107.5 . . ?
C25 C26 C28 112.4(7) . . ?
C25 C26 C27 114.0(8) . . ?
C28 C26 C27 113.8(7) . . ?
C25 C26 H26 105.2 . . ?
C28 C26 H26 105.2 . . ?
C27 C26 H26 105.2 . . ?
N5 C44 C42 112.5(8) . . ?
N5 C44 C45 123.7(9) . . ?
C42 C44 C45 123.9(8) . . ?
N6 C42 C44 113.7(8) . . ?
N6 C42 C43 124.2(9) . . ?
C44 C42 C43 122.1(8) . . ?
C24 C25 C26 113.6(8) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N2 C3 C1 114.0(8) . . ?
N2 C3 C4 123.0(9) . . ?
C1 C3 C4 123.0(8) . . ?
N1 C1 C3 114.1(8) . . ?
N1 C1 C2 123.0(9) . . ?
C3 C1 C2 122.9(8) . . ?
C51 O28 Ti7 165.6(14) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C32 C33 113.7(10) . . ?
N3 C32 C35 120.8(12) . . ?
C33 C32 C35 125.4(11) . . ?
C23 C22 C27 113.8(8) . . ?
C23 C22 H22A 108.8 . . ?
C27 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C27 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
O3 C5 C6 109.3(10) . . ?
O3 C5 C7 110.1(10) . . ?
C6 C5 C7 111.6(12) . . ?
O3 C5 H5 108.6 . . ?
C6 C5 H5 108.6 . . ?
C7 C5 H5 108.6 . . ?
O9 C11 C13 110.5(10) . . ?
O9 C11 C12 109.3(9) . . ?
C13 C11 C12 112.3(11) . . ?
O9 C11 H11 108.2 . . ?
C13 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O27 C17 C18 112.6(18) . . ?
O27 C17 C19 112.9(17) . . ?
C18 C17 C19 114.7(16) . . ?
O27 C17 H17 105.2 . . ?
C18 C17 H17 105.2 . . ?
C19 C17 H17 105.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C33 C32 115.2(11) . . ?
N4 C33 C34 123.1(12) . . ?
C32 C33 C34 121.7(11) . . ?
O4 C8 C9 110.6(14) . . ?
O4 C8 C10 109.6(12) . . ?
C9 C8 C10 115.0(14) . . ?
O4 C8 H8 107.1 . . ?
C9 C8 H8 107.1 . . ?
C10 C8 H8 107.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C23 C22 121.3(9) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 123.2(9) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
O30 C14 C15 116.9(9) . . ?
O30 C14 C16 115.9(10) . . ?
C15 C14 C16 127.1(11) . . ?
O30 C14 H14 91.1 . . ?
C15 C14 H14 91.1 . . ?
C16 C14 H14 91.1 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O29 C29 C31 111.4(15) . . ?
O29 C29 C30 111.5(15) . . ?
C31 C29 C30 111.3(14) . . ?
O29 C29 H29 107.5 . . ?
C31 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C55 C53 C54 116.4(10) . . ?
C55 C53 O25 118.2(10) . . ?
C54 C53 O25 115.8(10) . . ?
C55 C53 H53 100.4 . . ?
C54 C53 H53 100.4 . . ?
O25 C53 H53 100.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O11 C39 C41 111.8(13) . . ?
O11 C39 C40 105.2(13) . . ?
C41 C39 C40 109.0(15) . . ?
O11 C39 H39 110.2 . . ?
C41 C39 H39 110.2 . . ?
C40 C39 H39 110.2 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O15 C36 C37 114(2) . . ?
O15 C36 C38 109.1(19) . . ?
C37 C36 C38 126(2) . . ?
O15 C36 H36 100.7 . . ?
C37 C36 H36 100.7 . . ?
C38 C36 H36 100.7 . . ?
O24 C46 C47 106.0(14) . . ?
O24 C46 C48 113.3(15) . . ?
C47 C46 C48 107.5(16) . . ?
O24 C46 H46 110.0 . . ?
C47 C46 H46 110.0 . . ?
C48 C46 H46 110.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O21 C56 C57 113.5(14) . . ?
O21 C56 C58 117.3(15) . . ?
C57 C56 C58 122.8(17) . . ?
O21 C56 H56 98.5 . . ?
C57 C56 H56 98.5 . . ?
C58 C56 H56 98.5 . . ?
O28 C51 C52 109(2) . . ?
O28 C51 C50 105(2) . . ?
C52 C51 C50 103(2) . . ?
O28 C51 H51 113.0 . . ?
C52 C51 H51 113.0 . . ?
C50 C51 H51 113.0 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_refine_diff_density_max         1.112
_refine_diff_density_min         -2.014
_refine_diff_density_rms         0.125

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_PTC-70
_database_code_depnum_ccdc_archive 'CCDC 1973840'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H106 N6 O30 Ti9'
_chemical_formula_sum            'C56 H106 N6 O30 Ti9'
_chemical_formula_weight         1774.26

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.191(12)
_cell_length_b                   16.550(12)
_cell_length_c                   18.984(12)
_cell_angle_alpha                93.273(10)
_cell_angle_beta                 95.531(6)
_cell_angle_gamma                119.230(9)
_cell_volume                     4387(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12009
_cell_measurement_theta_min      2.6402
_cell_measurement_theta_max      27.5398

_exptl_crystal_description       rodlike
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.845
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8741
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 ?
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            41941
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.560
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             15391
_reflns_number_gt                11866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1796P)²+7.2982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15391
_refine_ls_number_parameters     898
_refine_ls_number_restraints     695
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.1035
_refine_ls_wR_factor_ref         0.3141
_refine_ls_wR_factor_gt          0.2927
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ti5 Ti 0.15862(9) 0.85307(9) 0.25056(6) 0.0552(3) Uani 1 1 d . . . . .
Ti3 Ti 0.19817(9) 0.99845(9) 0.37888(6) 0.0530(3) Uani 1 1 d . U . . .
Ti6 Ti 0.07843(10) 0.75221(10) 0.39861(6) 0.0621(4) Uani 1 1 d . U . . .
Ti8 Ti -0.01367(10) 0.77731(9) 0.13003(6) 0.0574(3) Uani 1 1 d . U . . .
Ti4 Ti 0.22014(11) 0.95920(11) 0.10039(7) 0.0699(4) Uani 1 1 d . U . . .
Ti2 Ti 0.29294(9) 1.10645(10) 0.25227(7) 0.0637(4) Uani 1 1 d . U . . .
Ti7 Ti -0.07584(11) 0.64298(9) 0.24741(7) 0.0660(4) Uani 1 1 d . U . . .
Ti1 Ti 0.29819(11) 1.24803(10) 0.37030(8) 0.0773(4) Uani 1 1 d . U . . .
Ti9 Ti -0.25519(11) 0.64127(10) 0.16916(8) 0.0749(4) Uani 1 1 d . U . . .
O1 O 0.0815(3) 0.9976(3) 0.3238(2) 0.0496(10) Uani 1 1 d . . . . .
O2 O -0.0374(3) 0.8668(3) 0.1924(2) 0.0540(10) Uani 1 1 d . . . . .
O3 O 0.1288(3) 0.8610(3) 0.3456(2) 0.0583(11) Uani 1 1 d . . . . .
O4 O 0.1237(3) 0.8775(3) 0.1579(2) 0.0578(11) Uani 1 1 d . . . . .
O5 O 0.1450(3) 1.0824(3) 0.2357(2) 0.0587(11) Uani 1 1 d . U . . .
O6 O 0.2380(3) 0.9812(3) 0.2810(2) 0.0580(11) Uani 1 1 d . . . . .
O7 O 0.0705(4) 0.8380(4) 0.4684(3) 0.0743(14) Uani 1 1 d . . . . .
O8 O 0.0396(4) 0.7419(3) 0.2218(2) 0.0622(12) Uani 1 1 d . . . . .
C31 C -0.0144(5) 1.0381(5) 0.2495(3) 0.0553(10) Uani 1 1 d . U . . .
O10 O 0.2907(4) 1.0001(4) 0.4389(3) 0.0757(13) Uani 1 1 d . U . . .
O11 O 0.2772(3) 1.1247(3) 0.3525(2) 0.0623(12) Uani 1 1 d . . . . .
N12 N 0.1050(4) 0.9288(4) 0.4620(3) 0.0581(14) Uani 1 1 d . . . . .
O13 O -0.1222(4) 0.6726(3) 0.1621(2) 0.0644(12) Uani 1 1 d . . . . .
O14 O 0.0849(5) 0.6849(4) 0.4682(3) 0.0855(15) Uani 1 1 d . U . . .
O15 O 0.1089(4) 0.9248(4) 0.0310(3) 0.0791(15) Uani 1 1 d . . . . .
O16 O 0.0033(5) 0.7078(4) 0.0653(3) 0.0847(15) Uani 1 1 d . U . . .
O17 O -0.0327(4) 0.6797(4) 0.3442(3) 0.0759(14) Uani 1 1 d . . . . .
C30 C 0.0767(5) 1.0384(5) 0.2695(3) 0.0533(10) Uani 1 1 d . U . . .
O19 O 0.3222(4) 1.2393(4) 0.2689(3) 0.0784(15) Uani 1 1 d . . . . .
O20 O -0.1805(4) 0.7896(4) 0.2296(3) 0.0701(13) Uani 1 1 d . . . . .
O21 O 0.1776(4) 0.7310(4) 0.3599(3) 0.0781(16) Uani 1 1 d . . . . .
O22 O -0.2367(4) 0.7132(4) 0.0877(3) 0.0831(16) Uani 1 1 d . . . . .
N23 N -0.1498(5) 0.7614(4) 0.0664(3) 0.0666(16) Uani 1 1 d . . . . .
N24 N 0.0177(5) 0.8749(5) 0.0466(3) 0.0668(15) Uani 1 1 d . . . . .
N25 N 0.1879(4) 1.1025(4) 0.4566(3) 0.0636(15) Uani 1 1 d . . . . .
C36 C -0.1030(5) 0.9554(5) 0.2339(3) 0.0570(11) Uani 1 1 d . U . . .
O27 O 0.2642(4) 1.0691(4) 0.1540(3) 0.0720(14) Uani 1 1 d . . . . .
C3 C 0.1025(6) 0.9771(6) 0.5174(4) 0.0736(16) Uani 1 1 d . U . . .
O29 O 0.2919(5) 0.8970(5) 0.1367(3) 0.094(2) Uani 1 1 d . . . . .
C37 C -0.1087(5) 0.8625(5) 0.2191(3) 0.0580(11) Uani 1 1 d . U . . .
N31 N 0.2150(6) 0.7736(5) 0.3037(4) 0.0826(19) Uani 1 1 d . U . . .
O32 O 0.2910(5) 0.9896(5) 0.0293(3) 0.0983(17) Uani 1 1 d . U . . .
O33 O -0.0717(5) 0.5399(4) 0.2266(4) 0.1021(18) Uani 1 1 d . U . . .
N34 N 0.2665(5) 0.8502(5) 0.1946(4) 0.0816(18) Uani 1 1 d . U . . .
O35 O -0.2107(4) 0.6039(4) 0.2586(3) 0.0786(15) Uani 1 1 d . . . . .
C32 C -0.0123(6) 1.1232(5) 0.2532(3) 0.0600(11) Uani 1 1 d . U . . .
H32 H 0.0458 1.1786 0.2628 0.072 Uiso 1 1 calc R U . . .
O37 O 0.4140(4) 1.1332(5) 0.2613(3) 0.0961(15) Uani 1 1 d . U . . .
O38 O 0.2240(5) 1.1924(4) 0.4471(3) 0.0952(19) Uani 1 1 d . . . . .
C35 C -0.1863(6) 0.9599(5) 0.2243(4) 0.0630(11) Uani 1 1 d . U . . .
H35 H -0.2453 0.9055 0.2145 0.076 Uiso 1 1 calc R U . . .
C34 C -0.1815(6) 1.0469(5) 0.2294(4) 0.0635(12) Uani 1 1 d . U . . .
H34 H -0.2375 1.0500 0.2237 0.076 Uiso 1 1 calc R U . . .
C55 C -0.0491(8) 0.8665(7) -0.0010(4) 0.0839(18) Uani 1 1 d . U . . .
C1 C 0.1459(6) 1.0777(6) 0.5123(4) 0.0733(17) Uani 1 1 d . U . . .
C33 C -0.0977(5) 1.1247(5) 0.2424(4) 0.0626(11) Uani 1 1 d . U . . .
H33 H -0.0959 1.1819 0.2443 0.075 Uiso 1 1 calc R U . . .
O44 O 0.2388(7) 1.3129(7) 0.3557(5) 0.146(2) Uani 1 1 d . U . . .
O45 O -0.3131(6) 0.5271(5) 0.1192(4) 0.115(2) Uani 1 1 d . U . . .
O46 O -0.3615(5) 0.6407(5) 0.1907(4) 0.0997(19) Uani 1 1 d . U . . .
C22 C 0.2825(7) 0.7639(7) 0.2802(5) 0.0882(16) Uani 1 1 d . U . . .
C53 C -0.1462(7) 0.8099(7) 0.0157(4) 0.0807(18) Uani 1 1 d . U . . .
C4 C 0.0593(7) 0.9352(7) 0.5802(4) 0.082(2) Uani 1 1 d . U . . .
H4A H 0.0652 0.9831 0.6147 0.123 Uiso 1 1 calc R U . . .
H4B H -0.0071 0.8903 0.5660 0.123 Uiso 1 1 calc R U . . .
H4C H 0.0916 0.9048 0.6009 0.123 Uiso 1 1 calc R U . . .
C54 C -0.2305(8) 0.8160(8) -0.0177(5) 0.101(2) Uani 1 1 d . U . . .
H54A H -0.2118 0.8561 -0.0547 0.151 Uiso 1 1 calc R U . . .
H54B H -0.2807 0.7549 -0.0378 0.151 Uiso 1 1 calc R U . . .
H54C H -0.2530 0.8409 0.0179 0.151 Uiso 1 1 calc R U . . .
C56 C -0.0303(8) 0.9096(7) -0.0711(4) 0.092(2) Uani 1 1 d . U . . .
H56A H -0.0900 0.8948 -0.0985 0.137 Uiso 1 1 calc R U . . .
H56B H 0.0092 0.9761 -0.0610 0.137 Uiso 1 1 calc R U . . .
H56C H 0.0017 0.8850 -0.0977 0.137 Uiso 1 1 calc R U . . .
C20 C 0.3132(7) 0.8090(7) 0.2167(5) 0.0866(17) Uani 1 1 d . U . . .
O53 O 0.4095(6) 1.3206(6) 0.4191(4) 0.129(3) Uani 1 1 d . U . . .
C2 C 0.1446(7) 1.1441(7) 0.5676(4) 0.089(2) Uani 1 1 d . U . . .
H2A H 0.1095 1.1106 0.6040 0.133 Uiso 1 1 calc R U . . .
H2B H 0.2090 1.1887 0.5883 0.133 Uiso 1 1 calc R U . . .
H2C H 0.1145 1.1761 0.5461 0.133 Uiso 1 1 calc R U . . .
C23 C 0.3227(8) 0.7079(8) 0.3133(6) 0.105(2) Uani 1 1 d . U . . .
H23A H 0.3718 0.7101 0.2875 0.158 Uiso 1 1 calc R U . . .
H23B H 0.3493 0.7334 0.3620 0.158 Uiso 1 1 calc R U . . .
H23C H 0.2727 0.6443 0.3115 0.158 Uiso 1 1 calc R U . . .
C21 C 0.3876(8) 0.8070(8) 0.1778(6) 0.111(2) Uani 1 1 d . U . . .
H21A H 0.4138 0.7735 0.2022 0.167 Uiso 1 1 calc R U . . .
H21B H 0.3596 0.7765 0.1302 0.167 Uiso 1 1 calc R U . . .
H21C H 0.4376 0.8696 0.1759 0.167 Uiso 1 1 calc R U . . .
C41 C -0.2710(11) 0.5478(8) 0.3057(7) 0.127(3) Uani 1 1 d . U . . .
H41 H -0.3351 0.5229 0.2789 0.152 Uiso 1 1 calc R U . . .
C11 C 0.3616(8) 1.3112(9) 0.2201(8) 0.138(4) Uani 1 1 d D U . . .
H11 H 0.3636 1.2748 0.1785 0.166 Uiso 1 1 calc R U . . .
C44 C -0.4074(10) 0.6869(11) 0.2083(9) 0.141(3) Uani 1 1 d . U . . .
H44 H -0.3596 0.7414 0.2411 0.169 Uiso 1 1 calc R U . . .
C12 C 0.2855(10) 1.3312(10) 0.1919(8) 0.148(4) Uani 1 1 d . U . . .
H12A H 0.3100 1.3780 0.1600 0.221 Uiso 1 1 calc R U . . .
H12B H 0.2321 1.2753 0.1667 0.221 Uiso 1 1 calc R U . . .
H12C H 0.2651 1.3534 0.2307 0.221 Uiso 1 1 calc R U . . .
C17 C 0.4802(9) 1.1070(9) 0.2449(7) 0.122(2) Uani 1 1 d D U . . .
H17 H 0.4439 1.0541 0.2076 0.147 Uiso 1 1 calc R U . . .
C24 C 0.1247(11) 0.6651(10) 0.5243(6) 0.134(3) Uani 1 1 d D U . . .
H24 H 0.0646 0.6151 0.5363 0.161 Uiso 1 1 calc R U . . .
C42 C -0.2657(12) 0.4688(9) 0.3160(8) 0.150(4) Uani 1 1 d . U . . .
H42A H -0.3086 0.4347 0.3485 0.225 Uiso 1 1 calc R U . . .
H42B H -0.2832 0.4305 0.2712 0.225 Uiso 1 1 calc R U . . .
H42C H -0.2015 0.4862 0.3355 0.225 Uiso 1 1 calc R U . . .
C14 C 0.3447(10) 0.9886(10) 0.4936(6) 0.128(3) Uani 1 1 d D U . . .
H14 H 0.4059 1.0383 0.4830 0.154 Uiso 1 1 calc R U . . .
C43 C -0.2716(12) 0.6044(10) 0.3658(8) 0.162(4) Uani 1 1 d . U . . .
H43A H -0.2756 0.6565 0.3498 0.244 Uiso 1 1 calc R U . . .
H43B H -0.3257 0.5678 0.3893 0.244 Uiso 1 1 calc R U . . .
H43C H -0.2138 0.6267 0.3986 0.244 Uiso 1 1 calc R U . . .
C15 C 0.3661(10) 0.9137(10) 0.4774(7) 0.140(3) Uani 1 1 d . U . . .
H15A H 0.4038 0.9104 0.5182 0.210 Uiso 1 1 calc R U . . .
H15B H 0.3074 0.8555 0.4660 0.210 Uiso 1 1 calc R U . . .
H15C H 0.4010 0.9264 0.4376 0.210 Uiso 1 1 calc R U . . .
C45 C -0.4323(12) 0.7249(13) 0.1495(10) 0.172(4) Uani 1 1 d . U . . .
H45A H -0.4646 0.7569 0.1650 0.257 Uiso 1 1 calc R U . . .
H45B H -0.3754 0.7680 0.1315 0.257 Uiso 1 1 calc R U . . .
H45C H -0.4738 0.6754 0.1125 0.257 Uiso 1 1 calc R U . . .
C27 C 0.3178(13) 0.9777(13) -0.0329(9) 0.172(4) Uani 1 1 d . U . . .
H27 H 0.2640 0.9736 -0.0644 0.206 Uiso 1 1 calc R U . . .
C46 C -0.4874(12) 0.6379(13) 0.2491(10) 0.184(5) Uani 1 1 d . U . . .
H46A H -0.5151 0.6764 0.2589 0.276 Uiso 1 1 calc R U . . .
H46B H -0.5350 0.5803 0.2217 0.276 Uiso 1 1 calc R U . . .
H46C H -0.4642 0.6252 0.2931 0.276 Uiso 1 1 calc R U . . .
C26 C 0.1510(13) 0.7271(11) 0.5924(7) 0.172(5) Uani 1 1 d D U . . .
H26A H 0.1789 0.7061 0.6288 0.258 Uiso 1 1 calc R U . . .
H26B H 0.1963 0.7898 0.5858 0.258 Uiso 1 1 calc R U . . .
H26C H 0.0948 0.7252 0.6065 0.258 Uiso 1 1 calc R U . . .
C13 C 0.4650(9) 1.3767(11) 0.2433(9) 0.178(5) Uani 1 1 d D U . . .
H13A H 0.4888 1.4226 0.2107 0.267 Uiso 1 1 calc R U . . .
H13B H 0.4740 1.4070 0.2903 0.267 Uiso 1 1 calc R U . . .
H13C H 0.4991 1.3427 0.2438 0.267 Uiso 1 1 calc R U . . .
C16 C 0.3540(10) 1.0314(11) 0.5630(6) 0.144(3) Uani 1 1 d D U . . .
H16A H 0.3932 1.0178 0.5958 0.216 Uiso 1 1 calc R U . . .
H16B H 0.3831 1.0977 0.5627 0.216 Uiso 1 1 calc R U . . .
H16C H 0.2919 1.0077 0.5775 0.216 Uiso 1 1 calc R U . . .
C28 C 0.3916(13) 1.0602(13) -0.0533(10) 0.200(5) Uani 1 1 d . U . . .
H28A H 0.4070 1.0462 -0.0984 0.300 Uiso 1 1 calc R U . . .
H28B H 0.3705 1.1050 -0.0576 0.300 Uiso 1 1 calc R U . . .
H28C H 0.4472 1.0853 -0.0179 0.300 Uiso 1 1 calc R U . . .
C25 C 0.1640(12) 0.6040(11) 0.5042(8) 0.165(4) Uani 1 1 d D U . . .
H25A H 0.1918 0.5932 0.5471 0.248 Uiso 1 1 d R U . . .
H25B H 0.1143 0.5454 0.4793 0.248 Uiso 1 1 d R U . . .
H25C H 0.2124 0.6343 0.4743 0.248 Uiso 1 1 d R U . . .
C50 C 0.0102(13) 0.6633(12) 0.0074(8) 0.151(4) Uani 1 1 d . U . . .
H50 H -0.0310 0.5997 0.0184 0.181 Uiso 1 1 calc R U . . .
C5 C 0.2048(14) 1.3678(13) 0.3845(10) 0.1817(16) Uani 1 1 d D U . . .
H5 H 0.1490 1.3396 0.3472 0.218 Uiso 1 1 calc R U . . .
C39 C -0.1019(12) 0.3836(10) 0.2188(9) 0.167(4) Uani 1 1 d . U . . .
H39A H -0.0701 0.3475 0.2207 0.250 Uiso 1 1 calc R U . . .
H39B H -0.1414 0.3700 0.2559 0.250 Uiso 1 1 calc R U . . .
H39C H -0.1409 0.3682 0.1733 0.250 Uiso 1 1 calc R U . . .
C51 C 0.1013(13) 0.6623(13) 0.0180(9) 0.183(5) Uani 1 1 d . U . . .
H51A H 0.1065 0.6303 -0.0237 0.274 Uiso 1 1 calc R U . . .
H51B H 0.1538 0.7252 0.0258 0.274 Uiso 1 1 calc R U . . .
H51C H 0.1029 0.6309 0.0586 0.274 Uiso 1 1 calc R U . . .
C38 C -0.0313(11) 0.4820(9) 0.2286(9) 0.139(3) Uani 1 1 d . U . . .
H38 H -0.0177 0.4878 0.2806 0.167 Uiso 1 1 calc R U . . .
C40 C 0.0706(11) 0.5297(10) 0.2155(9) 0.157(4) Uani 1 1 d . U . . .
H40A H 0.0944 0.4868 0.2175 0.236 Uiso 1 1 calc R U . . .
H40B H 0.0746 0.5510 0.1693 0.236 Uiso 1 1 calc R U . . .
H40C H 0.1084 0.5821 0.2513 0.236 Uiso 1 1 calc R U . . .
C8 C 0.4909(14) 1.3536(17) 0.4692(10) 0.198(5) Uani 1 1 d . U . . .
H8 H 0.5364 1.4191 0.4656 0.238 Uiso 1 1 calc R U . . .
C9 C 0.4658(14) 1.3414(16) 0.5396(10) 0.222(6) Uani 1 1 d . U . . .
H9A H 0.5228 1.3645 0.5734 0.333 Uiso 1 1 calc R U . . .
H9B H 0.4334 1.3752 0.5500 0.333 Uiso 1 1 calc R U . . .
H9C H 0.4245 1.2763 0.5426 0.333 Uiso 1 1 calc R U . . .
C29 C 0.3050(14) 0.8865(14) -0.0562(10) 0.201(5) Uani 1 1 d . U . . .
H29A H 0.3271 0.8878 -0.1015 0.301 Uiso 1 1 calc R U . . .
H29B H 0.3409 0.8710 -0.0218 0.301 Uiso 1 1 calc R U . . .
H29C H 0.2384 0.8405 -0.0608 0.301 Uiso 1 1 calc R U . . .
C47 C -0.2958(15) 0.4708(12) 0.0696(10) 0.185(5) Uani 1 1 d . U . . .
H47 H -0.2297 0.4869 0.0861 0.222 Uiso 1 1 calc R U . . .
C19 C 0.5076(12) 1.0689(11) 0.3005(9) 0.165(4) Uani 1 1 d . U . . .
H19A H 0.5531 1.0522 0.2864 0.248 Uiso 1 1 calc R U . . .
H19B H 0.5360 1.1142 0.3421 0.248 Uiso 1 1 calc R U . . .
H19C H 0.4523 1.0145 0.3112 0.248 Uiso 1 1 calc R U . . .
C52 C -0.0396(12) 0.6542(12) -0.0583(8) 0.166(4) Uani 1 1 d . U . . .
H52A H -0.0251 0.6201 -0.0929 0.248 Uiso 1 1 calc R U . . .
H52B H -0.1070 0.6213 -0.0557 0.248 Uiso 1 1 calc R U . . .
H52C H -0.0215 0.7149 -0.0721 0.248 Uiso 1 1 calc R U . . .
C10 C 0.5266(15) 1.2939(16) 0.4456(11) 0.221(7) Uani 1 1 d . U . . .
H10A H 0.5843 1.3091 0.4761 0.332 Uiso 1 1 calc R U . . .
H10B H 0.4796 1.2300 0.4475 0.332 Uiso 1 1 calc R U . . .
H10C H 0.5397 1.3027 0.3976 0.332 Uiso 1 1 calc R U . . .
C7 C 0.1429(13) 1.3533(13) 0.4400(9) 0.1817(16) Uani 1 1 d D U . . .
H7A H 0.1334 1.4059 0.4470 0.273 Uiso 1 1 calc R U . . .
H7B H 0.0823 1.2978 0.4254 0.273 Uiso 1 1 calc R U . . .
H7C H 0.1728 1.3467 0.4838 0.273 Uiso 1 1 calc R U . . .
C6 C 0.2439(13) 1.4577(12) 0.3542(10) 0.1817(16) Uani 1 1 d D U . . .
H6A H 0.2286 1.4481 0.3033 0.273 Uiso 1 1 d R U . . .
H6B H 0.3121 1.4900 0.3673 0.273 Uiso 1 1 d R U . . .
H6C H 0.2185 1.4943 0.3739 0.273 Uiso 1 1 d R U . . .
C18 C 0.5556(11) 1.1786(11) 0.2089(9) 0.180(5) Uani 1 1 d D U . . .
H18A H 0.6000 1.1585 0.1983 0.270 Uiso 1 1 calc R U . . .
H18B H 0.5268 1.1871 0.1654 0.270 Uiso 1 1 calc R U . . .
H18C H 0.5888 1.2366 0.2396 0.270 Uiso 1 1 calc R U . . .
C48 C -0.3513(15) 0.3731(13) 0.0810(10) 0.218(6) Uani 1 1 d . U . . .
H48A H -0.3396 0.3353 0.0477 0.327 Uiso 1 1 calc R U . . .
H48B H -0.3328 0.3656 0.1287 0.327 Uiso 1 1 calc R U . . .
H48C H -0.4182 0.3540 0.0743 0.327 Uiso 1 1 calc R U . . .
C49 C -0.2920(16) 0.4979(13) -0.0036(10) 0.226(6) Uani 1 1 d . U . . .
H49A H -0.2802 0.4572 -0.0338 0.338 Uiso 1 1 calc R U . . .
H49B H -0.3519 0.4930 -0.0218 0.338 Uiso 1 1 calc R U . . .
H49C H -0.2415 0.5610 -0.0026 0.338 Uiso 1 1 calc R U . . .


_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
Ti5 O6 1.881(5) . ?
Ti5 O8 1.902(6) . ?
Ti5 O4 1.920(4) . ?
Ti5 O3 1.927(4) . ?
Ti5 N34 2.147(6) . ?
Ti5 N31 2.174(6) . ?
Ti5 Ti8 3.101(2) . ?
Ti5 Ti3 3.108(2) . ?
Ti5 Ti6 3.390(2) . ?
Ti3 O10 1.780(5) . ?
Ti3 O11 1.971(5) . ?
Ti3 O3 2.009(5) . ?
Ti3 O1 2.062(4) . ?
Ti3 O6 2.073(4) . ?
Ti3 N12 2.249(6) . ?
Ti3 N25 2.282(6) . ?
Ti3 Ti2 3.138(2) . ?
Ti6 O17 1.770(6) . ?
Ti6 O14 1.804(5) . ?
Ti6 O7 1.946(5) . ?
Ti6 O3 1.962(5) . ?
Ti6 O21 1.998(5) . ?
Ti6 Ti7 3.371(3) . ?
Ti8 O16 1.767(5) . ?
Ti8 O13 1.952(5) . ?
Ti8 O4 2.012(5) . ?
Ti8 O2 2.046(4) . ?
Ti8 O8 2.107(5) . ?
Ti8 N24 2.240(6) . ?
Ti8 N23 2.296(7) . ?
Ti8 Ti7 3.120(2) . ?
Ti4 O32 1.789(5) . ?
Ti4 O27 1.799(6) . ?
Ti4 O15 1.939(6) . ?
Ti4 O4 1.974(5) . ?
Ti4 O29 1.995(6) . ?
Ti4 Ti2 3.373(3) . ?
Ti2 O37 1.773(7) . ?
Ti2 O27 1.870(5) . ?
Ti2 O6 1.952(5) . ?
Ti2 O11 1.970(5) . ?
Ti2 O19 2.009(6) . ?
Ti2 O5 2.215(5) . ?
Ti2 Ti1 3.112(3) . ?
Ti7 O33 1.764(6) . ?
Ti7 O17 1.857(6) . ?
Ti7 O13 1.909(5) . ?
Ti7 O8 1.920(5) . ?
Ti7 O35 1.990(6) . ?
Ti7 Ti9 3.118(3) . ?
Ti1 O53 1.727(8) . ?
Ti1 O44 1.773(10) . ?
Ti1 O11 1.902(5) . ?
Ti1 O38 1.956(7) . ?
Ti1 O19 2.011(6) . ?
Ti9 O45 1.801(7) . ?
Ti9 O46 1.803(7) . ?
Ti9 O22 1.962(6) . ?
Ti9 O13 1.974(6) . ?
Ti9 O35 2.026(6) . ?
Ti9 O20 2.306(5) . ?
O1 C30 1.280(7) . ?
O2 C37 1.278(8) . ?
O5 C30 1.253(8) . ?
O7 N12 1.342(8) . ?
C31 C32 1.389(9) . ?
C31 C36 1.405(10) . ?
C31 C30 1.486(9) . ?
O10 C14 1.375(11) . ?
N12 C3 1.301(9) . ?
O14 C24 1.330(12) . ?
O15 N24 1.369(8) . ?
O16 C50 1.332(13) . ?
O19 C11 1.476(11) . ?
O20 C37 1.245(9) . ?
O21 N31 1.340(8) . ?
O22 N23 1.353(9) . ?
N23 C53 1.276(10) . ?
N24 C55 1.286(11) . ?
N25 C1 1.290(10) . ?
N25 O38 1.338(8) . ?
C36 C35 1.382(10) . ?
C36 C37 1.502(9) . ?
C3 C1 1.470(12) . ?
C3 C4 1.476(11) . ?
O29 N34 1.360(8) . ?
N31 C22 1.296(11) . ?
O32 C27 1.334(15) . ?
O33 C38 1.400(12) . ?
N34 C20 1.299(11) . ?
O35 C41 1.410(11) . ?
C32 C33 1.391(10) . ?
O37 C17 1.393(14) . ?
C35 C34 1.399(10) . ?
C34 C33 1.324(10) . ?
C55 C53 1.463(13) . ?
C55 C56 1.532(11) . ?
C1 C2 1.486(11) . ?
O44 C5 1.386(18) . ?
O45 C47 1.429(19) . ?
O46 C44 1.351(15) . ?
C22 C20 1.454(13) . ?
C22 C23 1.501(13) . ?
C53 C54 1.501(13) . ?
C20 C21 1.486(14) . ?
O53 C8 1.39(2) . ?
C41 C42 1.375(16) . ?
C41 C43 1.439(17) . ?
C11 C13 1.484(9) . ?
C11 C12 1.486(17) . ?
C44 C45 1.43(2) . ?
C44 C46 1.47(2) . ?
C17 C19 1.403(17) . ?
C17 C18 1.485(9) . ?
C24 C25 1.485(9) . ?
C24 C26 1.491(9) . ?
C14 C16 1.418(13) . ?
C14 C15 1.465(17) . ?
C27 C28 1.41(2) . ?
C27 C29 1.45(2) . ?
C50 C52 1.38(2) . ?
C50 C51 1.48(2) . ?
C5 C7 1.473(9) . ?
C5 C6 1.480(9) . ?
C39 C38 1.448(18) . ?
C38 C40 1.495(19) . ?
C8 C9 1.43(2) . ?
C8 C10 1.44(3) . ?
C47 C48 1.46(2) . ?
C47 C49 1.48(2) . ?

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
O6 Ti5 O8 155.0(2) . . ?
O6 Ti5 O4 91.7(2) . . ?
O8 Ti5 O4 79.7(2) . . ?
O6 Ti5 O3 78.8(2) . . ?
O8 Ti5 O3 91.6(2) . . ?
O4 Ti5 O3 137.47(19) . . ?
O6 Ti5 N34 91.2(3) . . ?
O8 Ti5 N34 110.0(3) . . ?
O4 Ti5 N34 79.4(2) . . ?
O3 Ti5 N34 141.4(3) . . ?
O6 Ti5 N31 110.1(3) . . ?
O8 Ti5 N31 90.1(3) . . ?
O4 Ti5 N31 142.5(2) . . ?
O3 Ti5 N31 78.3(2) . . ?
N34 Ti5 N31 70.3(3) . . ?
O6 Ti5 Ti8 122.52(14) . . ?
O8 Ti5 Ti8 41.80(13) . . ?
O4 Ti5 Ti8 38.99(15) . . ?
O3 Ti5 Ti8 115.13(16) . . ?
N34 Ti5 Ti8 101.8(2) . . ?
N31 Ti5 Ti8 127.1(2) . . ?
O6 Ti5 Ti3 40.42(13) . . ?
O8 Ti5 Ti3 124.32(14) . . ?
O4 Ti5 Ti3 116.98(15) . . ?
O3 Ti5 Ti3 38.79(15) . . ?
N34 Ti5 Ti3 124.8(2) . . ?
N31 Ti5 Ti3 98.7(2) . . ?
Ti8 Ti5 Ti3 124.24(5) . . ?
O6 Ti5 Ti6 105.93(14) . . ?
O8 Ti5 Ti6 71.95(14) . . ?
O4 Ti5 Ti6 145.82(16) . . ?
O3 Ti5 Ti6 29.63(14) . . ?
N34 Ti5 Ti6 127.99(19) . . ?
N31 Ti5 Ti6 57.66(19) . . ?
Ti8 Ti5 Ti6 108.48(7) . . ?
Ti3 Ti5 Ti6 67.55(6) . . ?
O10 Ti3 O11 95.7(2) . . ?
O10 Ti3 O3 96.8(2) . . ?
O11 Ti3 O3 145.7(2) . . ?
O10 Ti3 O1 170.8(2) . . ?
O11 Ti3 O1 87.53(19) . . ?
O3 Ti3 O1 85.21(18) . . ?
O10 Ti3 O6 101.5(2) . . ?
O11 Ti3 O6 73.6(2) . . ?
O3 Ti3 O6 72.62(18) . . ?
O1 Ti3 O6 87.64(18) . . ?
O10 Ti3 N12 84.6(2) . . ?
O11 Ti3 N12 139.2(2) . . ?
O3 Ti3 N12 73.88(19) . . ?
O1 Ti3 N12 87.39(19) . . ?
O6 Ti3 N12 146.4(2) . . ?
O10 Ti3 N25 91.3(2) . . ?
O11 Ti3 N25 71.6(2) . . ?
O3 Ti3 N25 139.7(2) . . ?
O1 Ti3 N25 81.56(19) . . ?
O6 Ti3 N25 143.9(2) . . ?
N12 Ti3 N25 67.7(2) . . ?
O10 Ti3 Ti5 105.2(2) . . ?
O11 Ti3 Ti5 108.85(15) . . ?
O3 Ti3 Ti5 36.92(12) . . ?
O1 Ti3 Ti5 81.81(12) . . ?
O6 Ti3 Ti5 36.04(14) . . ?
N12 Ti3 Ti5 110.40(16) . . ?
N25 Ti3 Ti5 163.33(16) . . ?
O10 Ti3 Ti2 107.19(19) . . ?
O11 Ti3 Ti2 37.20(14) . . ?
O3 Ti3 Ti2 108.51(13) . . ?
O1 Ti3 Ti2 80.50(13) . . ?
O6 Ti3 Ti2 37.41(14) . . ?
N12 Ti3 Ti2 167.33(15) . . ?
N25 Ti3 Ti2 106.55(17) . . ?
Ti5 Ti3 Ti2 71.69(6) . . ?
O17 Ti6 O14 105.8(3) . . ?
O17 Ti6 O7 111.8(3) . . ?
O14 Ti6 O7 90.1(2) . . ?
O17 Ti6 O3 99.7(2) . . ?
O14 Ti6 O3 154.4(3) . . ?
O7 Ti6 O3 82.5(2) . . ?
O17 Ti6 O21 108.4(3) . . ?
O14 Ti6 O21 85.8(2) . . ?
O7 Ti6 O21 139.2(3) . . ?
O3 Ti6 O21 84.0(2) . . ?
O17 Ti6 Ti7 22.21(17) . . ?
O14 Ti6 Ti7 119.7(2) . . ?
O7 Ti6 Ti7 125.17(18) . . ?
O3 Ti6 Ti7 84.03(16) . . ?
O21 Ti6 Ti7 91.21(19) . . ?
O17 Ti6 Ti5 86.78(17) . . ?
O14 Ti6 Ti5 149.3(2) . . ?
O7 Ti6 Ti5 111.49(16) . . ?
O3 Ti6 Ti5 29.04(13) . . ?
O21 Ti6 Ti5 63.52(13) . . ?
Ti7 Ti6 Ti5 65.96(6) . . ?
O16 Ti8 O13 95.0(3) . . ?
O16 Ti8 O4 98.4(3) . . ?
O13 Ti8 O4 144.54(19) . . ?
O16 Ti8 O2 171.4(2) . . ?
O13 Ti8 O2 89.1(2) . . ?
O4 Ti8 O2 82.43(19) . . ?
O16 Ti8 O8 98.3(2) . . ?
O13 Ti8 O8 72.7(2) . . ?
O4 Ti8 O8 72.96(19) . . ?
O2 Ti8 O8 90.12(18) . . ?
O16 Ti8 N24 84.1(3) . . ?
O13 Ti8 N24 139.9(2) . . ?
O4 Ti8 N24 74.3(2) . . ?
O2 Ti8 N24 87.9(2) . . ?
O8 Ti8 N24 147.2(2) . . ?
O16 Ti8 N23 94.9(3) . . ?
O13 Ti8 N23 72.9(2) . . ?
O4 Ti8 N23 137.7(2) . . ?
O2 Ti8 N23 79.0(2) . . ?
O8 Ti8 N23 144.0(2) . . ?
N24 Ti8 N23 67.3(2) . . ?
O16 Ti8 Ti5 106.8(2) . . ?
O13 Ti8 Ti5 107.69(15) . . ?
O4 Ti8 Ti5 36.92(12) . . ?
O2 Ti8 Ti5 79.07(14) . . ?
O8 Ti8 Ti5 36.99(15) . . ?
N24 Ti8 Ti5 110.90(18) . . ?
N23 Ti8 Ti5 158.05(15) . . ?
O16 Ti8 Ti7 99.6(2) . . ?
O13 Ti8 Ti7 35.64(15) . . ?
O4 Ti8 Ti7 109.39(13) . . ?
O2 Ti8 Ti7 88.17(14) . . ?
O8 Ti8 Ti7 37.10(15) . . ?
N24 Ti8 Ti7 174.18(18) . . ?
N23 Ti8 Ti7 107.66(18) . . ?
Ti5 Ti8 Ti7 72.54(6) . . ?
O32 Ti4 O27 103.3(3) . . ?
O32 Ti4 O15 88.5(3) . . ?
O27 Ti4 O15 114.1(3) . . ?
O32 Ti4 O4 157.6(3) . . ?
O27 Ti4 O4 99.1(2) . . ?
O15 Ti4 O4 83.3(2) . . ?
O32 Ti4 O29 87.6(3) . . ?
O27 Ti4 O29 109.4(3) . . ?
O15 Ti4 O29 136.0(3) . . ?
O4 Ti4 O29 84.0(2) . . ?
O32 Ti4 Ti2 120.1(3) . . ?
O27 Ti4 Ti2 23.65(14) . . ?
O15 Ti4 Ti2 126.72(18) . . ?
O4 Ti4 Ti2 81.09(15) . . ?
O29 Ti4 Ti2 92.3(2) . . ?
O37 Ti2 O27 96.9(3) . . ?
O37 Ti2 O6 97.9(3) . . ?
O27 Ti2 O6 96.3(2) . . ?
O37 Ti2 O11 101.2(3) . . ?
O27 Ti2 O11 161.2(2) . . ?
O6 Ti2 O11 76.4(2) . . ?
O37 Ti2 O19 95.6(3) . . ?
O27 Ti2 O19 108.3(2) . . ?
O6 Ti2 O19 150.2(2) . . ?
O11 Ti2 O19 75.0(2) . . ?
O37 Ti2 O5 175.4(2) . . ?
O27 Ti2 O5 81.2(2) . . ?
O6 Ti2 O5 86.55(18) . . ?
O11 Ti2 O5 81.08(18) . . ?
O19 Ti2 O5 81.1(2) . . ?
O37 Ti2 Ti1 102.3(2) . . ?
O27 Ti2 Ti1 143.24(17) . . ?
O6 Ti2 Ti1 111.50(15) . . ?
O11 Ti2 Ti1 35.75(15) . . ?
O19 Ti2 Ti1 39.30(16) . . ?
O5 Ti2 Ti1 77.17(13) . . ?
O37 Ti2 Ti3 109.05(19) . . ?
O27 Ti2 Ti3 130.44(18) . . ?
O6 Ti2 Ti3 40.17(13) . . ?
O11 Ti2 Ti3 37.24(15) . . ?
O19 Ti2 Ti3 110.15(17) . . ?
O5 Ti2 Ti3 75.23(12) . . ?
Ti1 Ti2 Ti3 71.40(7) . . ?
O37 Ti2 Ti4 96.1(2) . . ?
O27 Ti2 Ti4 22.70(16) . . ?
O6 Ti2 Ti4 73.92(15) . . ?
O11 Ti2 Ti4 147.31(16) . . ?
O19 Ti2 Ti4 130.77(17) . . ?
O5 Ti2 Ti4 83.79(13) . . ?
Ti1 Ti2 Ti4 159.68(6) . . ?
Ti3 Ti2 Ti4 110.65(7) . . ?
O33 Ti7 O17 106.8(3) . . ?
O33 Ti7 O13 108.2(3) . . ?
O17 Ti7 O13 145.0(2) . . ?
O33 Ti7 O8 105.6(3) . . ?
O17 Ti7 O8 92.6(2) . . ?
O13 Ti7 O8 78.0(2) . . ?
O33 Ti7 O35 106.6(3) . . ?
O17 Ti7 O35 93.5(2) . . ?
O13 Ti7 O35 76.8(2) . . ?
O8 Ti7 O35 143.9(2) . . ?
O33 Ti7 Ti9 113.8(3) . . ?
O17 Ti7 Ti9 124.00(19) . . ?
O13 Ti7 Ti9 37.31(16) . . ?
O8 Ti7 Ti9 110.85(15) . . ?
O35 Ti7 Ti9 39.49(16) . . ?
O33 Ti7 Ti8 113.5(2) . . ?
O17 Ti7 Ti8 124.54(18) . . ?
O13 Ti7 Ti8 36.57(16) . . ?
O8 Ti7 Ti8 41.44(14) . . ?
O35 Ti7 Ti8 109.01(16) . . ?
Ti9 Ti7 Ti8 70.82(6) . . ?
O33 Ti7 Ti6 105.9(3) . . ?
O17 Ti7 Ti6 21.12(17) . . ?
O13 Ti7 Ti6 139.45(16) . . ?
O8 Ti7 Ti6 72.32(15) . . ?
O35 Ti7 Ti6 113.36(18) . . ?
Ti9 Ti7 Ti6 136.72(6) . . ?
Ti8 Ti7 Ti6 108.52(7) . . ?
O53 Ti1 O44 108.8(5) . . ?
O53 Ti1 O11 110.7(4) . . ?
O44 Ti1 O11 140.5(4) . . ?
O53 Ti1 O38 100.3(4) . . ?
O44 Ti1 O38 90.7(4) . . ?
O11 Ti1 O38 80.6(2) . . ?
O53 Ti1 O19 105.3(3) . . ?
O44 Ti1 O19 95.1(4) . . ?
O11 Ti1 O19 76.4(2) . . ?
O38 Ti1 O19 150.3(3) . . ?
O53 Ti1 Ti2 114.8(3) . . ?
O44 Ti1 Ti2 122.6(3) . . ?
O11 Ti1 Ti2 37.24(14) . . ?
O38 Ti1 Ti2 115.15(19) . . ?
O19 Ti1 Ti2 39.23(16) . . ?
O45 Ti9 O46 97.5(4) . . ?
O45 Ti9 O22 97.4(3) . . ?
O46 Ti9 O22 97.4(3) . . ?
O45 Ti9 O13 97.3(3) . . ?
O46 Ti9 O13 165.2(3) . . ?
O22 Ti9 O13 82.2(2) . . ?
O45 Ti9 O35 95.8(3) . . ?
O46 Ti9 O35 102.4(3) . . ?
O22 Ti9 O35 154.5(3) . . ?
O13 Ti9 O35 74.5(2) . . ?
O45 Ti9 O20 178.1(3) . . ?
O46 Ti9 O20 82.8(3) . . ?
O22 Ti9 O20 80.7(2) . . ?
O13 Ti9 O20 82.5(2) . . ?
O35 Ti9 O20 86.0(2) . . ?
O45 Ti9 Ti7 99.5(3) . . ?
O46 Ti9 Ti7 138.7(2) . . ?
O22 Ti9 Ti7 117.20(19) . . ?
O13 Ti9 Ti7 35.88(14) . . ?
O35 Ti9 Ti7 38.65(16) . . ?
O20 Ti9 Ti7 81.35(15) . . ?
C30 O1 Ti3 129.5(4) . . ?
C37 O2 Ti8 135.7(5) . . ?
Ti5 O3 Ti6 121.3(2) . . ?
Ti5 O3 Ti3 104.3(2) . . ?
Ti6 O3 Ti3 131.4(2) . . ?
Ti5 O4 Ti4 122.1(3) . . ?
Ti5 O4 Ti8 104.1(2) . . ?
Ti4 O4 Ti8 131.3(2) . . ?
C30 O5 Ti2 130.0(4) . . ?
Ti5 O6 Ti2 145.3(3) . . ?
Ti5 O6 Ti3 103.5(2) . . ?
Ti2 O6 Ti3 102.4(2) . . ?
N12 O7 Ti6 123.2(4) . . ?
Ti5 O8 Ti7 148.7(3) . . ?
Ti5 O8 Ti8 101.2(2) . . ?
Ti7 O8 Ti8 101.5(2) . . ?
C32 C31 C36 119.1(6) . . ?
C32 C31 C30 118.1(6) . . ?
C36 C31 C30 122.5(6) . . ?
C14 O10 Ti3 166.5(8) . . ?
Ti1 O11 Ti2 107.0(2) . . ?
Ti1 O11 Ti3 140.7(3) . . ?
Ti2 O11 Ti3 105.6(2) . . ?
C3 N12 O7 114.3(6) . . ?
C3 N12 Ti3 121.3(6) . . ?
O7 N12 Ti3 121.9(4) . . ?
Ti7 O13 Ti8 107.8(3) . . ?
Ti7 O13 Ti9 106.8(2) . . ?
Ti8 O13 Ti9 134.0(3) . . ?
C24 O14 Ti6 156.9(8) . . ?
N24 O15 Ti4 122.2(4) . . ?
C50 O16 Ti8 168.9(9) . . ?
Ti6 O17 Ti7 136.7(3) . . ?
O5 C30 O1 124.3(6) . . ?
O5 C30 C31 118.9(5) . . ?
O1 C30 C31 116.7(6) . . ?
C11 O19 Ti2 127.0(8) . . ?
C11 O19 Ti1 131.2(8) . . ?
Ti2 O19 Ti1 101.5(2) . . ?
C37 O20 Ti9 130.8(5) . . ?
N31 O21 Ti6 118.5(4) . . ?
N23 O22 Ti9 121.3(4) . . ?
C53 N23 O22 115.2(7) . . ?
C53 N23 Ti8 121.6(6) . . ?
O22 N23 Ti8 122.2(4) . . ?
C55 N24 O15 115.9(6) . . ?
C55 N24 Ti8 121.3(6) . . ?
O15 N24 Ti8 119.9(4) . . ?
C1 N25 O38 115.9(7) . . ?
C1 N25 Ti3 121.7(6) . . ?
O38 N25 Ti3 122.3(5) . . ?
C35 C36 C31 119.6(6) . . ?
C35 C36 C37 118.8(7) . . ?
C31 C36 C37 121.2(6) . . ?
Ti4 O27 Ti2 133.7(3) . . ?
N12 C3 C1 114.5(7) . . ?
N12 C3 C4 123.2(8) . . ?
C1 C3 C4 122.3(7) . . ?
N34 O29 Ti4 118.8(4) . . ?
O20 C37 O2 125.5(6) . . ?
O20 C37 C36 120.4(6) . . ?
O2 C37 C36 114.0(6) . . ?
C22 N31 O21 119.0(7) . . ?
C22 N31 Ti5 120.8(6) . . ?
O21 N31 Ti5 120.2(5) . . ?
C27 O32 Ti4 157.3(10) . . ?
C38 O33 Ti7 155.5(9) . . ?
C20 N34 O29 117.7(7) . . ?
C20 N34 Ti5 121.9(6) . . ?
O29 N34 Ti5 120.3(5) . . ?
C41 O35 Ti7 132.0(7) . . ?
C41 O35 Ti9 125.0(8) . . ?
Ti7 O35 Ti9 101.9(2) . . ?
C31 C32 C33 119.5(7) . . ?
C17 O37 Ti2 147.9(8) . . ?
N25 O38 Ti1 123.3(5) . . ?
C36 C35 C34 119.7(7) . . ?
C33 C34 C35 120.5(7) . . ?
N24 C55 C53 114.9(7) . . ?
N24 C55 C56 123.4(9) . . ?
C53 C55 C56 121.7(8) . . ?
N25 C1 C3 113.3(7) . . ?
N25 C1 C2 123.6(8) . . ?
C3 C1 C2 123.0(7) . . ?
C34 C33 C32 121.6(7) . . ?
C5 O44 Ti1 148.1(11) . . ?
C47 O45 Ti9 141.5(10) . . ?
C44 O46 Ti9 150.3(9) . . ?
N31 C22 C20 113.7(8) . . ?
N31 C22 C23 123.4(9) . . ?
C20 C22 C23 122.9(9) . . ?
N23 C53 C55 112.7(8) . . ?
N23 C53 C54 123.4(9) . . ?
C55 C53 C54 123.6(8) . . ?
N34 C20 C22 113.3(8) . . ?
N34 C20 C21 121.8(9) . . ?
C22 C20 C21 124.9(9) . . ?
C8 O53 Ti1 161.6(13) . . ?
C42 C41 O35 114.6(10) . . ?
C42 C41 C43 119.7(13) . . ?
O35 C41 C43 110.9(10) . . ?
O19 C11 C13 111.1(9) . . ?
O19 C11 C12 108.5(10) . . ?
C13 C11 C12 129.3(13) . . ?
O46 C44 C45 113.1(14) . . ?
O46 C44 C46 115.9(14) . . ?
C45 C44 C46 112.3(14) . . ?
O37 C17 C19 113.0(12) . . ?
O37 C17 C18 111.5(12) . . ?
C19 C17 C18 118.7(14) . . ?
O14 C24 C25 112.9(11) . . ?
O14 C24 C26 116.9(11) . . ?
C25 C24 C26 127.1(13) . . ?
O10 C14 C16 118.3(11) . . ?
O10 C14 C15 114.7(10) . . ?
C16 C14 C15 125.0(12) . . ?
O32 C27 C28 114.2(16) . . ?
O32 C27 C29 118.3(15) . . ?
C28 C27 C29 121.5(15) . . ?
O16 C50 C52 122.1(15) . . ?
O16 C50 C51 109.3(13) . . ?
C52 C50 C51 124.2(14) . . ?
O44 C5 C7 131.4(16) . . ?
O44 C5 C6 110.8(14) . . ?
C7 C5 C6 117.7(17) . . ?
O33 C38 C39 113.2(13) . . ?
O33 C38 C40 113.2(12) . . ?
C39 C38 C40 129.8(12) . . ?
O53 C8 C9 110.6(17) . . ?
O53 C8 C10 100.1(17) . . ?
C9 C8 C10 113(2) . . ?
O45 C47 C48 109.6(17) . . ?
O45 C47 C49 114.2(18) . . ?
C48 C47 C49 120.3(15) . . ?

_refine_diff_density_max         0.848
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.111

_shelxl_version_number           2014-3

