# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cluster-2
_database_code_depnum_ccdc_archive 'CCDC 2091421'
loop_
_audit_author_name
_audit_author_address
'Chao Wang'
;Qilu University of Technology
China
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 N6 O12 Ti3, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H34 Cl4 N6 O12 Ti3'
_chemical_formula_weight         1124.27
_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 0.0181 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'
Cl Cl 0.3639 0.7018 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2333(5)
_cell_length_b                   10.1635(8)
_cell_length_c                   14.3186(5)
_cell_angle_alpha                79.464(5)
_cell_angle_beta                 74.926(4)
_cell_angle_gamma                64.319(6)
_cell_volume                     1165.49(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4108
_cell_measurement_temperature    297
_cell_measurement_theta_max      71.0090
_cell_measurement_theta_min      5.4550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7342
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.178
_diffrn_reflns_theta_min         5.430
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  21.00   1.00    5.00    --    0.00 -99.00-150.00   25
  2  ω     -4.00  22.00   1.00    5.00    --    0.00 -99.00 -60.00   26
  3  ω     32.00  64.00   1.00    5.00    --    0.00  77.00-120.00   32
  4  ω    -30.00  -3.00   1.00    5.00    --    0.00  77.00-120.00   27
  5  ω    -69.00 -34.00   1.00    5.00    --    0.00 178.00 -30.00   35
  6  ω     -9.00  76.00   1.00   19.00    --   54.63 -77.00  90.00   85
  7  ω     46.00 117.00   1.00   19.00    --   54.63  57.00 -60.00   71
  8  ω     24.00 113.00   1.00   19.00    --   54.63  19.00 -90.00   89
  9  ω     24.00  94.00   1.00   19.00    --   54.63 -99.00-120.00   70
 10  ω     44.00  94.00   1.00   19.00    --   54.63  57.00-180.00   50
 11  ω     -4.00  74.00   1.00   19.00    --   54.63 -57.00 -30.00   78
 12  ω     42.00 100.00   1.00   19.00    --  109.26-111.00-120.00   58
 13  ω     38.00  64.00   1.00   19.00    --  109.26-111.00 -90.00   26
 14  ω     43.00 116.00   1.00   19.00    --  109.26 -63.00  30.00   73
 15  ω     36.00 137.00   1.00   19.00    --  109.26 -25.00 150.00  101
 16  ω     40.00 130.00   1.00   19.00    --  109.26 -50.00-120.00   90
 17  ω     70.00 115.00   1.00   19.00    --  109.26 -37.00  60.00   45
 18  ω     42.00 144.00   1.00   19.00    --  109.26 -91.00 -90.00  102
 19  ω     66.00  92.00   1.00   19.00    --  109.26 178.00-180.00   26
 20  ω     49.00 141.00   1.00   19.00    --  109.26 -25.00 -60.00   92
 21  ω     58.00 113.00   1.00   19.00    --  109.26-111.00  60.00   55
 22  ω     89.00 167.00   1.00   19.00    --  109.26  63.00 -30.00   78
 23  ω     88.00 148.00   1.00   19.00    --  109.26  50.00 120.00   60
 24  ω     96.00 149.00   1.00   19.00    --  109.26 178.00 -90.00   53
 25  ω    104.00 129.00   1.00   19.00    --  109.26  63.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1056399000
_diffrn_orient_matrix_UB_12      -0.0894768000
_diffrn_orient_matrix_UB_13      0.0258518000
_diffrn_orient_matrix_UB_21      0.1329272000
_diffrn_orient_matrix_UB_22      -0.1243181000
_diffrn_orient_matrix_UB_23      0.0489383000
_diffrn_orient_matrix_UB_31      -0.0832824000
_diffrn_orient_matrix_UB_32      0.0707967000
_diffrn_orient_matrix_UB_33      0.0971270000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3945
_reflns_number_total             4349
_reflns_odcompleteness_completeness 98.68
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0679
_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)+(0.1619P)²+1.6622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2304
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Cl1, Cl2, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.50517(8) 0.40559(7) 0.26706(4) 0.0244(3) Uani 1 1 d . . . . .
Ti2 Ti 0.500000 0.500000 0.000000 0.0290(3) Uani 1 2 d S . P . .
O1 O 0.3180(4) 0.5922(3) 0.10448(19) 0.0331(6) Uani 1 1 d . . . . .
O2 O 0.4521(4) 0.5515(3) 0.34742(19) 0.0305(6) Uani 1 1 d . . . . .
O3 O 0.6982(4) 0.2764(3) 0.3043(2) 0.0356(7) Uani 1 1 d . . . . .
O4 O 0.5293(4) 0.3096(3) 0.0706(2) 0.0346(7) Uani 1 1 d . . . . .
O5 O 0.3682(4) 0.3207(3) 0.3433(2) 0.0339(6) Uani 1 1 d . . . . .
O6 O 0.6495(4) 0.5158(3) 0.06713(19) 0.0329(6) Uani 1 1 d . . . . .
N1 N 0.5926(4) 0.5523(4) 0.1611(2) 0.0279(7) Uani 1 1 d . . . . .
N2 N 0.6089(4) 0.2662(4) 0.1469(2) 0.0300(7) Uani 1 1 d . . . . .
N3 N 0.2986(4) 0.5153(4) 0.1925(2) 0.0283(7) Uani 1 1 d . . . . .
C1 C 0.4350(6) 0.7305(5) 0.4389(3) 0.0386(10) Uani 1 1 d . . . . .
H1 H 0.394717 0.685483 0.495770 0.046 Uiso 1 1 calc R U . . .
C2 C 0.9871(7) -0.0521(5) 0.1822(5) 0.0536(13) Uani 1 1 d . . . . .
H2 H 1.002777 -0.099607 0.128442 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5122(9) 0.9273(6) 0.3573(5) 0.0620(16) Uani 1 1 d . . . . .
H3 H 0.519927 1.014881 0.359432 0.074 Uiso 1 1 calc R U . . .
C4 C 0.5937(6) 0.6747(5) 0.1738(3) 0.0352(9) Uani 1 1 d . . . . .
H4 H 0.630331 0.726646 0.119479 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5589(8) 0.8659(6) 0.2698(4) 0.0527(13) Uani 1 1 d . . . . .
H5 H 0.601231 0.910652 0.213565 0.063 Uiso 1 1 calc R U . . .
C6 C 0.7365(6) 0.1458(5) 0.1362(3) 0.0368(9) Uani 1 1 d . . . . .
H6 H 0.759336 0.097107 0.081690 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0962(5) 0.4569(5) 0.3158(3) 0.0375(9) Uani 1 1 d . . . . .
C8 C 0.5424(5) 0.7362(5) 0.2657(3) 0.0344(9) Uani 1 1 d . . . . .
C9 C -0.0196(8) 0.3295(7) 0.4908(4) 0.0557(14) Uani 1 1 d . . . . .
H9 H -0.058961 0.287821 0.549617 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2073(5) 0.3542(5) 0.3721(3) 0.0343(9) Uani 1 1 d . . . . .
C11 C 0.4767(5) 0.6709(4) 0.3506(3) 0.0283(8) Uani 1 1 d . . . . .
C12 C 0.8261(5) 0.1501(4) 0.2847(3) 0.0345(9) Uani 1 1 d . . . . .
C13 C -0.0722(6) 0.4925(6) 0.3488(4) 0.0528(13) Uani 1 1 d . . . . .
H13 H -0.145889 0.557823 0.311036 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4543(7) 0.8589(6) 0.4411(4) 0.0503(12) Uani 1 1 d . . . . .
H14 H 0.427734 0.898550 0.500016 0.060 Uiso 1 1 calc R U . . .
C15 C -0.1294(7) 0.4320(7) 0.4364(5) 0.0594(15) Uani 1 1 d . . . . .
H15 H -0.241631 0.459749 0.459111 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1507(5) 0.5268(5) 0.2255(3) 0.0352(9) Uani 1 1 d . . . . .
H16 H 0.073055 0.584551 0.188112 0.042 Uiso 1 1 calc R U . . .
C17 C 1.0765(7) -0.0382(6) 0.3220(5) 0.0620(16) Uani 1 1 d . . . . .
H17 H 1.154002 -0.077582 0.361134 0.074 Uiso 1 1 calc R U . . .
C18 C 0.1489(7) 0.2880(6) 0.4586(3) 0.0464(11) Uani 1 1 d . . . . .
H18 H 0.221856 0.216612 0.494544 0.056 Uiso 1 1 calc R U . . .
C20 C 0.8482(5) 0.0796(4) 0.2029(3) 0.0368(9) Uani 1 1 d . . . . .
C21 C 1.0988(7) -0.1101(6) 0.2411(5) 0.0625(16) Uani 1 1 d . . . . .
H21 H 1.189969 -0.197429 0.227561 0.075 Uiso 1 1 calc R U . . .
C22 C 0.9411(6) 0.0899(6) 0.3438(4) 0.0493(12) Uani 1 1 d . . . . .
H22 H 0.926415 0.136141 0.397978 0.059 Uiso 1 1 calc R U . . .
Cl1 Cl 1.3278(7) 0.0598(5) 0.0458(3) 0.1652(15) Uani 1 1 d . U . . .
Cl2 Cl 1.0318(6) 0.3183(6) 0.0642(5) 0.241(3) Uani 1 1 d . U . . .
C19 C 1.2241(14) 0.1985(13) 0.1268(10) 0.124(4) Uani 1 1 d . U . . .
H19A H 1.288423 0.252582 0.127213 0.149 Uiso 1 1 calc R U . . .
H19B H 1.191568 0.160469 0.192316 0.149 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
Ti1 O2 1.861(3) . ?
Ti1 O3 1.842(3) . ?
Ti1 O5 1.849(3) . ?
Ti1 N1 2.181(3) . ?
Ti1 N2 2.178(3) . ?
Ti1 N3 2.191(3) . ?
Ti2 O1 1.944(3) 2_665 ?
Ti2 O1 1.944(3) . ?
Ti2 O4 1.953(3) 2_665 ?
Ti2 O4 1.953(3) . ?
Ti2 O6 1.948(3) 2_665 ?
Ti2 O6 1.948(3) . ?
O1 N3 1.370(4) . ?
O2 C11 1.338(5) . ?
O3 C12 1.330(5) . ?
O4 N2 1.375(4) . ?
O5 C10 1.336(5) . ?
O6 N1 1.368(4) . ?
N1 C4 1.294(5) . ?
N2 C6 1.278(6) . ?
N3 C16 1.284(6) . ?
C1 H1 0.9300 . ?
C1 C11 1.392(6) . ?
C1 C14 1.398(7) . ?
C2 H2 0.9300 . ?
C2 C20 1.408(6) . ?
C2 C21 1.366(9) . ?
C3 H3 0.9300 . ?
C3 C5 1.385(8) . ?
C3 C14 1.375(8) . ?
C4 H4 0.9300 . ?
C4 C8 1.438(6) . ?
C5 H5 0.9300 . ?
C5 C8 1.404(6) . ?
C6 H6 0.9300 . ?
C6 C20 1.450(7) . ?
C7 C10 1.409(7) . ?
C7 C13 1.402(7) . ?
C7 C16 1.437(6) . ?
C8 C11 1.399(6) . ?
C9 H9 0.9300 . ?
C9 C15 1.385(9) . ?
C9 C18 1.393(8) . ?
C10 C18 1.393(6) . ?
C12 C20 1.409(6) . ?
C12 C22 1.390(7) . ?
C13 H13 0.9300 . ?
C13 C15 1.373(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C21 1.404(9) . ?
C17 C22 1.375(7) . ?
C18 H18 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
Cl1 C19 1.761(11) . ?
Cl2 C19 1.998(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?

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
O2 Ti1 N1 81.36(12) . . ?
O2 Ti1 N2 163.79(13) . . ?
O2 Ti1 N3 98.34(13) . . ?
O3 Ti1 O2 97.53(13) . . ?
O3 Ti1 O5 98.48(14) . . ?
O3 Ti1 N1 100.27(14) . . ?
O3 Ti1 N2 81.08(13) . . ?
O3 Ti1 N3 163.98(13) . . ?
O5 Ti1 O2 97.29(13) . . ?
O5 Ti1 N1 161.22(13) . . ?
O5 Ti1 N2 98.90(13) . . ?
O5 Ti1 N3 81.65(13) . . ?
N1 Ti1 N3 80.03(12) . . ?
N2 Ti1 N1 82.99(12) . . ?
N2 Ti1 N3 83.07(12) . . ?
O1 Ti2 O1 180.0 2_665 . ?
O1 Ti2 O4 88.92(12) 2_665 2_665 ?
O1 Ti2 O4 88.92(12) . . ?
O1 Ti2 O4 91.08(12) . 2_665 ?
O1 Ti2 O4 91.08(12) 2_665 . ?
O1 Ti2 O6 89.43(12) . . ?
O1 Ti2 O6 89.43(12) 2_665 2_665 ?
O1 Ti2 O6 90.57(12) . 2_665 ?
O1 Ti2 O6 90.57(12) 2_665 . ?
O4 Ti2 O4 180.0 2_665 . ?
O6 Ti2 O4 90.22(12) 2_665 . ?
O6 Ti2 O4 90.22(12) . 2_665 ?
O6 Ti2 O4 89.78(12) 2_665 2_665 ?
O6 Ti2 O4 89.78(12) . . ?
O6 Ti2 O6 180.0 2_665 . ?
N3 O1 Ti2 120.0(2) . . ?
C11 O2 Ti1 141.9(2) . . ?
C12 O3 Ti1 142.9(3) . . ?
N2 O4 Ti2 118.7(2) . . ?
C10 O5 Ti1 138.4(3) . . ?
N1 O6 Ti2 118.5(2) . . ?
O6 N1 Ti1 117.3(2) . . ?
C4 N1 Ti1 128.8(3) . . ?
C4 N1 O6 113.9(3) . . ?
O4 N2 Ti1 117.6(2) . . ?
C6 N2 Ti1 129.0(3) . . ?
C6 N2 O4 113.4(3) . . ?
O1 N3 Ti1 119.6(2) . . ?
C16 N3 Ti1 127.0(3) . . ?
C16 N3 O1 113.2(3) . . ?
C11 C1 H1 120.4 . . ?
C11 C1 C14 119.3(4) . . ?
C14 C1 H1 120.4 . . ?
C20 C2 H2 120.0 . . ?
C21 C2 H2 120.0 . . ?
C21 C2 C20 120.1(5) . . ?
C5 C3 H3 120.0 . . ?
C14 C3 H3 120.0 . . ?
C14 C3 C5 120.1(5) . . ?
N1 C4 H4 117.6 . . ?
N1 C4 C8 124.7(4) . . ?
C8 C4 H4 117.6 . . ?
C3 C5 H5 119.9 . . ?
C3 C5 C8 120.2(5) . . ?
C8 C5 H5 119.9 . . ?
N2 C6 H6 117.6 . . ?
N2 C6 C20 124.8(4) . . ?
C20 C6 H6 117.6 . . ?
C10 C7 C16 121.8(4) . . ?
C13 C7 C10 119.2(4) . . ?
C13 C7 C16 119.0(4) . . ?
C5 C8 C4 118.6(4) . . ?
C11 C8 C4 122.0(4) . . ?
C11 C8 C5 119.3(4) . . ?
C15 C9 H9 119.5 . . ?
C15 C9 C18 120.9(5) . . ?
C18 C9 H9 119.5 . . ?
O5 C10 C7 120.4(4) . . ?
O5 C10 C18 119.8(4) . . ?
C18 C10 C7 119.8(4) . . ?
O2 C11 C1 119.6(4) . . ?
O2 C11 C8 120.2(3) . . ?
C1 C11 C8 120.2(4) . . ?
O3 C12 C20 120.3(4) . . ?
O3 C12 C22 119.6(4) . . ?
C22 C12 C20 120.0(4) . . ?
C7 C13 H13 119.7 . . ?
C15 C13 C7 120.7(5) . . ?
C15 C13 H13 119.7 . . ?
C1 C14 H14 119.6 . . ?
C3 C14 C1 120.9(4) . . ?
C3 C14 H14 119.6 . . ?
C9 C15 H15 120.0 . . ?
C13 C15 C9 119.9(5) . . ?
C13 C15 H15 120.0 . . ?
N3 C16 C7 124.9(4) . . ?
N3 C16 H16 117.6 . . ?
C7 C16 H16 117.6 . . ?
C21 C17 H17 119.7 . . ?
C22 C17 H17 119.7 . . ?
C22 C17 C21 120.6(5) . . ?
C9 C18 C10 119.4(5) . . ?
C9 C18 H18 120.3 . . ?
C10 C18 H18 120.3 . . ?
C2 C20 C6 119.7(5) . . ?
C2 C20 C12 119.2(5) . . ?
C12 C20 C6 120.9(4) . . ?
C2 C21 C17 120.2(5) . . ?
C2 C21 H21 119.9 . . ?
C17 C21 H21 119.9 . . ?
C12 C22 H22 120.1 . . ?
C17 C22 C12 119.9(5) . . ?
C17 C22 H22 120.1 . . ?
Cl1 C19 Cl2 98.2(6) . . ?
Cl1 C19 H19A 112.1 . . ?
Cl1 C19 H19B 112.1 . . ?
Cl2 C19 H19A 112.1 . . ?
Cl2 C19 H19B 112.1 . . ?
H19A C19 H19B 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 O2 C11 C1 -166.7(3) . . . . ?
Ti1 O2 C11 C8 13.9(6) . . . . ?
Ti1 O3 C12 C20 7.5(7) . . . . ?
Ti1 O3 C12 C22 -174.5(4) . . . . ?
Ti1 O5 C10 C7 25.2(6) . . . . ?
Ti1 O5 C10 C18 -154.4(4) . . . . ?
Ti1 N1 C4 C8 3.4(7) . . . . ?
Ti1 N2 C6 C20 -4.1(6) . . . . ?
Ti1 N3 C16 C7 -6.0(6) . . . . ?
Ti2 O1 N3 Ti1 52.2(3) . . . . ?
Ti2 O1 N3 C16 -133.0(3) . . . . ?
Ti2 O4 N2 Ti1 58.8(3) . . . . ?
Ti2 O4 N2 C6 -121.6(3) . . . . ?
Ti2 O6 N1 Ti1 60.2(3) . . . . ?
Ti2 O6 N1 C4 -117.6(3) . . . . ?
O1 N3 C16 C7 179.6(4) . . . . ?
O2 Ti1 O3 C12 -174.3(5) . . . . ?
O2 Ti1 O5 C10 68.4(4) . . . . ?
O3 Ti1 O2 C11 87.8(4) . . . . ?
O3 Ti1 O5 C10 167.2(4) . . . . ?
O3 C12 C20 C2 178.3(4) . . . . ?
O3 C12 C20 C6 2.7(6) . . . . ?
O3 C12 C22 C17 -177.8(5) . . . . ?
O4 N2 C6 C20 176.3(4) . . . . ?
O5 Ti1 O2 C11 -172.6(4) . . . . ?
O5 Ti1 O3 C12 87.1(5) . . . . ?
O5 C10 C18 C9 176.5(4) . . . . ?
O6 N1 C4 C8 -179.1(4) . . . . ?
N1 Ti1 O2 C11 -11.5(4) . . . . ?
N1 Ti1 O3 C12 -91.8(5) . . . . ?
N1 Ti1 O5 C10 -16.2(7) . . . . ?
N1 C4 C8 C5 176.4(5) . . . . ?
N1 C4 C8 C11 -3.7(7) . . . . ?
N2 Ti1 O2 C11 3.8(8) . . . . ?
N2 Ti1 O3 C12 -10.7(5) . . . . ?
N2 Ti1 O5 C10 -110.6(4) . . . . ?
N2 C6 C20 C2 -178.6(5) . . . . ?
N2 C6 C20 C12 -3.0(7) . . . . ?
N3 Ti1 O2 C11 -90.0(4) . . . . ?
N3 Ti1 O3 C12 -2.2(8) . . . . ?
N3 Ti1 O5 C10 -29.0(4) . . . . ?
C3 C5 C8 C4 -179.4(5) . . . . ?
C3 C5 C8 C11 0.7(8) . . . . ?
C4 C8 C11 O2 -3.4(6) . . . . ?
C4 C8 C11 C1 177.3(4) . . . . ?
C5 C3 C14 C1 -2.8(10) . . . . ?
C5 C8 C11 O2 176.5(4) . . . . ?
C5 C8 C11 C1 -2.8(7) . . . . ?
C7 C10 C18 C9 -3.1(7) . . . . ?
C7 C13 C15 C9 -3.0(9) . . . . ?
C10 C7 C13 C15 2.1(8) . . . . ?
C10 C7 C16 N3 -7.4(7) . . . . ?
C11 C1 C14 C3 0.7(8) . . . . ?
C13 C7 C10 O5 -178.5(4) . . . . ?
C13 C7 C10 C18 1.0(7) . . . . ?
C13 C7 C16 N3 172.4(5) . . . . ?
C14 C1 C11 O2 -177.2(4) . . . . ?
C14 C1 C11 C8 2.1(6) . . . . ?
C14 C3 C5 C8 2.1(10) . . . . ?
C15 C9 C18 C10 2.2(8) . . . . ?
C16 C7 C10 O5 1.2(6) . . . . ?
C16 C7 C10 C18 -179.2(4) . . . . ?
C16 C7 C13 C15 -177.7(5) . . . . ?
C18 C9 C15 C13 0.9(9) . . . . ?
C20 C2 C21 C17 -0.5(9) . . . . ?
C20 C12 C22 C17 0.3(8) . . . . ?
C21 C2 C20 C6 175.6(5) . . . . ?
C21 C2 C20 C12 -0.1(8) . . . . ?
C21 C17 C22 C12 -0.9(9) . . . . ?
C22 C12 C20 C2 0.2(7) . . . . ?
C22 C12 C20 C6 -175.4(4) . . . . ?
C22 C17 C21 C2 1.0(10) . . . . ?

_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 1.636
_oxdiff_exptl_absorpt_empirical_full_min 0.696
####################################################################### 
# 
# 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_cluster-6
_database_code_depnum_ccdc_archive 'CCDC 2091425'
loop_
_audit_author_name
_audit_author_address
'Chao Wang'
;Qilu University of Technology
China
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2020-12-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H100 N4 O28 Ti8'
_chemical_formula_sum            'C64 H100 N4 O28 Ti8'
_chemical_formula_weight         1756.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5956(5)
_cell_length_b                   14.9312(5)
_cell_length_c                   20.3151(7)
_cell_angle_alpha                93.9774(15)
_cell_angle_beta                 95.1157(14)
_cell_angle_gamma                100.3300(15)
_cell_volume                     4025.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0661 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.3949.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.105
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12281
_reflns_number_total             16460
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         16460
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+3.2384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1416
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C61-O22
 1.4 with sigma of 0.02
 C19-C61 = C61-C31
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59A) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C7, C7A, C48, C59, C59A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C31, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C39, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C55, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5)
 H7AC(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) H48(0.5) H48A(0.5) C59(0.5)
 H59A(0.5) H59B(0.5) H59C(0.5) C59A(0.5) H59D(0.5) H59E(0.5) H59F(0.5)
 H61A(0.5) H61(0.5) C31A(0.5) H31D(0.5) H31E(0.5) H31F(0.5)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C17(H17), C23(H23), C37(H37), C39(H39), C44(H44),
 C48(H48), C48(H48A), C53(H53), C54(H54), C55(H55), C61(H61A), C61(H61)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C10(H10), C11(H11), C16(H16), C18(H18), C22(H22), C26(H26),
 C28(H28), C33(H33), C34(H34), C40(H40), C45(H45), C47(H47), C50(H50), C64(H64)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C7A(H7AA,
 H7AB,H7AC), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C46(H46A,
 H46B,H46C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C),
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C59A(H59D,H59E,
 H59F), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C),
 C31A(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.48468(4) 0.36942(4) 0.11168(3) 0.03754(14) Uani 1 1 d . . . . .
Ti2 Ti 0.14197(4) 0.22636(4) 0.15178(3) 0.03427(13) Uani 1 1 d . . . . .
Ti3 Ti 0.40314(4) 0.32453(4) 0.25206(3) 0.03506(13) Uani 1 1 d . . . . .
Ti4 Ti 0.25910(4) 0.11359(4) 0.28279(3) 0.03512(13) Uani 1 1 d . . . . .
Ti5 Ti 0.18428(5) 0.06951(4) 0.42545(3) 0.04064(14) Uani 1 1 d . . . . .
Ti6 Ti 0.02344(4) 0.04644(4) 0.20112(3) 0.03670(13) Uani 1 1 d . . . . .
Ti7 Ti 0.29714(5) 0.51476(4) 0.26504(3) 0.03897(14) Uani 1 1 d . . . . .
Ti8 Ti 0.16248(4) 0.34436(4) 0.31210(3) 0.03764(14) Uani 1 1 d . . . . .
O1 O 0.19200(18) -0.04256(16) 0.44785(12) 0.0478(6) Uani 1 1 d . . . . .
O2 O 0.12720(16) 0.29457(15) 0.22650(10) 0.0380(5) Uani 1 1 d . . . . .
O3 O 0.49671(17) 0.35904(16) 0.31966(11) 0.0438(5) Uani 1 1 d . . . . .
O4 O 0.20975(16) 0.15955(15) 0.08353(10) 0.0397(5) Uani 1 1 d . . . . .
O5 O 0.18772(16) 0.22151(15) 0.33380(10) 0.0377(5) Uani 1 1 d . . . . .
O6 O 0.15384(15) 0.11700(14) 0.21441(10) 0.0354(5) Uani 1 1 d . . . . .
O7 O 0.44230(16) 0.43128(14) 0.19405(10) 0.0369(5) Uani 1 1 d . . . . .
O8 O 0.14457(16) 0.03640(15) 0.32710(10) 0.0383(5) Uani 1 1 d . . . . .
O9 O 0.02656(18) -0.06482(16) 0.16700(11) 0.0464(5) Uani 1 1 d . . . . .
O10 O 0.20942(18) 0.12860(17) 0.50991(11) 0.0477(6) Uani 1 1 d . . . . .
O11 O 0.30695(17) 0.02195(15) 0.24469(11) 0.0434(5) Uani 1 1 d . . . . .
O12 O 0.50167(16) 0.29466(15) 0.18748(11) 0.0395(5) Uani 1 1 d . . . . .
O13 O 0.35528(16) 0.20888(14) 0.27035(10) 0.0384(5) Uani 1 1 d . . . . .
O14 O 0.01288(15) 0.12737(15) 0.13177(10) 0.0385(5) Uani 1 1 d . . . . .
O15 O 0.48790(17) 0.29652(16) 0.03506(12) 0.0471(6) Uani 1 1 d . . . . .
O16 O 0.09495(17) 0.29656(15) 0.09279(11) 0.0407(5) Uani 1 1 d . . . . .
O17 O -0.10787(16) 0.04225(16) 0.22226(11) 0.0445(5) Uani 1 1 d . . . . .
O18 O 0.22311(18) 0.36392(15) 0.40921(11) 0.0440(5) Uani 1 1 d . . . . .
O19 O 0.28503(15) 0.29211(14) 0.16279(10) 0.0354(5) Uani 1 1 d . . . . .
O20 O 0.24016(18) 0.58514(16) 0.20509(11) 0.0454(5) Uani 1 1 d . . . . .
O21 O 0.3871(2) 0.59142(16) 0.31889(12) 0.0524(6) Uani 1 1 d . . . . .
O22 O 0.60769(17) 0.43715(16) 0.11489(12) 0.0461(5) Uani 1 1 d D . . . .
O23 O 0.41191(17) 0.46548(15) 0.07909(11) 0.0413(5) Uani 1 1 d . . . . .
O24 O 0.30686(16) 0.09343(15) 0.37754(11) 0.0413(5) Uani 1 1 d . . . . .
O25 O 0.03992(18) 0.33256(17) 0.33880(12) 0.0472(6) Uani 1 1 d . . . . .
O26 O 0.30662(16) 0.39438(14) 0.28177(10) 0.0370(5) Uani 1 1 d . . . . .
O27 O 0.03406(17) 0.05403(16) 0.41305(11) 0.0437(5) Uani 1 1 d . . . . .
O28 O 0.17452(18) 0.48259(15) 0.30673(11) 0.0448(5) Uani 1 1 d . . . . .
N1 N 0.33725(19) 0.28114(18) 0.10654(12) 0.0360(6) Uani 1 1 d . . . . .
N2 N 0.1877(2) 0.20928(19) 0.40219(12) 0.0399(6) Uani 1 1 d . . . . .
N3 N 0.04485(19) 0.03612(18) 0.30295(13) 0.0390(6) Uani 1 1 d . . . . .
N4 N 0.3762(2) 0.49197(17) 0.18412(13) 0.0383(6) Uani 1 1 d . . . . .
C1 C 0.2120(3) 0.2100(3) 0.54329(17) 0.0482(8) Uani 1 1 d . . . . .
C2 C 0.0086(4) 0.4209(3) 0.1141(2) 0.0694(12) Uani 1 1 d . . . . .
H2A H -0.052545 0.390937 0.086167 0.104 Uiso 1 1 calc R U . . .
H2B H 0.015320 0.487386 0.113916 0.104 Uiso 1 1 calc R U . . .
H2C H 0.004289 0.403770 0.159603 0.104 Uiso 1 1 calc R U . . .
C3 C 0.6643(3) 0.2544(3) 0.1785(3) 0.0816(15) Uani 1 1 d . . . . .
H3A H 0.660612 0.258905 0.130478 0.122 Uiso 1 1 calc R U . . .
H3B H 0.705661 0.209412 0.190478 0.122 Uiso 1 1 calc R U . . .
H3C H 0.694397 0.314099 0.201648 0.122 Uiso 1 1 calc R U . . .
C4 C 0.2521(3) 0.6642(2) 0.01455(18) 0.0498(8) Uani 1 1 d . . . . .
H4 H 0.254680 0.683248 -0.029016 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5075(4) 0.1349(3) 0.1651(3) 0.0718(12) Uani 1 1 d . . . . .
H5A H 0.437433 0.124608 0.175126 0.108 Uiso 1 1 calc R U . . .
H5B H 0.540142 0.086190 0.181509 0.108 Uiso 1 1 calc R U . . .
H5C H 0.509629 0.134787 0.116961 0.108 Uiso 1 1 calc R U . . .
C6 C 0.2085(2) 0.2885(2) 0.43758(16) 0.0416(7) Uani 1 1 d . . . . .
C7 C 0.4363(14) 0.0087(13) 0.3941(8) 0.119(6) Uani 0.5 1 d . U P A 1
H7A H 0.508285 0.013101 0.389992 0.179 Uiso 0.5 1 calc R U P A 1
H7B H 0.397454 -0.025863 0.354564 0.179 Uiso 0.5 1 calc R U P A 1
H7C H 0.419117 -0.022703 0.433505 0.179 Uiso 0.5 1 calc R U P A 1
C7A C 0.4374(11) 0.0228(11) 0.4302(8) 0.104(5) Uani 0.5 1 d . U P A 2
H7AA H 0.431326 -0.027614 0.395610 0.155 Uiso 0.5 1 calc R U P A 2
H7AB H 0.391399 0.004813 0.463406 0.155 Uiso 0.5 1 calc R U P A 2
H7AC H 0.506625 0.037424 0.451441 0.155 Uiso 0.5 1 calc R U P A 2
C8 C 0.2119(3) 0.2893(2) 0.51026(16) 0.0457(8) Uani 1 1 d . . . . .
C9 C -0.3240(3) 0.0228(4) 0.3158(2) 0.0724(13) Uani 1 1 d . . . . .
H9 H -0.394935 0.016695 0.307776 0.087 Uiso 1 1 calc R U . . .
C10 C 0.2136(3) 0.3729(3) 0.54761(17) 0.0541(9) Uani 1 1 d . . . . .
H10 H 0.213128 0.427143 0.525889 0.065 Uiso 1 1 calc R U . . .
C11 C 0.4801(4) 0.1888(4) -0.0557(3) 0.097(2) Uani 1 1 d . . . . .
H11 H 0.542243 0.221069 -0.066984 0.117 Uiso 1 1 calc R U . . .
C12 C -0.0088(2) 0.0434(2) 0.35270(15) 0.0395(7) Uani 1 1 d . . . . .
C13 C -0.0131(4) -0.1612(3) 0.1620(2) 0.0647(11) Uani 1 1 d . . . . .
H13 H 0.030127 -0.192691 0.134554 0.078 Uiso 1 1 calc R U . . .
C14 C -0.0697(3) 0.1065(3) 0.07876(17) 0.0467(8) Uani 1 1 d . . . . .
H14 H -0.103010 0.041426 0.080452 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2430(6) -0.1871(5) 0.4521(6) 0.176(4) Uani 1 1 d . U . . .
H15A H 0.308894 -0.161995 0.438358 0.264 Uiso 1 1 calc R U . . .
H15B H 0.223644 -0.251699 0.435482 0.264 Uiso 1 1 calc R U . . .
H15C H 0.246428 -0.181612 0.500627 0.264 Uiso 1 1 calc R U . . .
C16 C 0.1893(3) 0.6977(2) 0.05675(18) 0.0509(9) Uani 1 1 d . . . . .
H16 H 0.148828 0.739345 0.041678 0.061 Uiso 1 1 calc R U . . .
C17 C 0.0987(3) 0.3914(2) 0.08742(19) 0.0513(9) Uani 1 1 d . . . . .
H17 H 0.160475 0.425608 0.114861 0.062 Uiso 1 1 calc R U . . .
C18 C -0.2667(3) 0.0268(3) 0.26313(19) 0.0601(11) Uani 1 1 d . . . . .
H18 H -0.298198 0.024239 0.219204 0.072 Uiso 1 1 calc R U . . .
C19 C 0.6431(4) 0.5988(3) 0.1060(3) 0.0893(16) Uani 1 1 d D . . . .
H19A H 0.629525 0.585585 0.057796 0.134 Uiso 1 1 calc R U . . .
H19B H 0.696852 0.652470 0.116296 0.134 Uiso 1 1 calc R U . . .
H19C H 0.582046 0.610880 0.124376 0.134 Uiso 1 1 calc R U . . .
C20 C -0.1627(3) 0.0347(2) 0.27387(17) 0.0446(8) Uani 1 1 d . . . . .
C21 C 0.1265(5) 0.5537(3) 0.4067(2) 0.0854(16) Uani 1 1 d . . . . .
H21A H 0.096545 0.493671 0.419788 0.128 Uiso 1 1 calc R U . . .
H21B H 0.089930 0.599813 0.423593 0.128 Uiso 1 1 calc R U . . .
H21C H 0.197099 0.569398 0.425202 0.128 Uiso 1 1 calc R U . . .
C22 C 0.2159(3) 0.3756(3) 0.61629(19) 0.0647(11) Uani 1 1 d . . . . .
H22 H 0.216990 0.431891 0.641505 0.078 Uiso 1 1 calc R U . . .
C23 C 0.5670(3) 0.4228(3) 0.3628(2) 0.0603(10) Uani 1 1 d . . . . .
H23 H 0.589684 0.478161 0.339050 0.072 Uiso 1 1 calc R U . . .
C24 C 0.2933(2) 0.2072(2) 0.06934(16) 0.0401(7) Uani 1 1 d . . . . .
C25 C 0.4833(6) 0.7095(5) 0.3915(3) 0.143(3) Uani 1 1 d . U . . .
H25A H 0.428401 0.697199 0.419749 0.214 Uiso 1 1 calc R U . . .
H25B H 0.508527 0.775468 0.393821 0.214 Uiso 1 1 calc R U . . .
H25C H 0.537764 0.678635 0.407008 0.214 Uiso 1 1 calc R U . . .
C26 C 0.1854(3) 0.6709(2) 0.12041(18) 0.0492(8) Uani 1 1 d . . . . .
H26 H 0.141954 0.693881 0.148694 0.059 Uiso 1 1 calc R U . . .
C27 C -0.1164(4) -0.1807(4) 0.1278(3) 0.0968(18) Uani 1 1 d . . . . .
H27A H -0.160980 -0.152782 0.154848 0.145 Uiso 1 1 calc R U . . .
H27B H -0.140344 -0.246956 0.121380 0.145 Uiso 1 1 calc R U . . .
H27C H -0.116322 -0.155332 0.084615 0.145 Uiso 1 1 calc R U . . .
C28 C 0.3103(3) 0.6035(2) 0.03598(17) 0.0449(8) Uani 1 1 d . . . . .
H28 H 0.352887 0.580464 0.007048 0.054 Uiso 1 1 calc R U . . .
C29 C -0.1307(4) 0.2715(4) 0.3032(3) 0.106(2) Uani 1 1 d . . . . .
H29A H -0.137839 0.331653 0.289062 0.158 Uiso 1 1 calc R U . . .
H29B H -0.194037 0.241654 0.318146 0.158 Uiso 1 1 calc R U . . .
H29C H -0.114090 0.233847 0.265782 0.158 Uiso 1 1 calc R U . . .
C30 C -0.1172(3) 0.0376(2) 0.33902(16) 0.0437(8) Uani 1 1 d . . . . .
C31 C 0.7249(10) 0.5231(8) 0.1982(5) 0.085(3) Uani 0.5 1 d D U P B 1
H31A H 0.779425 0.576520 0.204504 0.128 Uiso 0.5 1 calc R U P B 1
H31B H 0.752872 0.467491 0.202838 0.128 Uiso 0.5 1 calc R U P B 1
H31C H 0.677951 0.528111 0.231576 0.128 Uiso 0.5 1 calc R U P B 1
C32 C 0.3072(2) 0.5754(2) 0.10008(16) 0.0400(7) Uani 1 1 d . . . . .
C33 C 0.2978(4) 0.0944(3) -0.0244(2) 0.0840(17) Uani 1 1 d . . . . .
H33 H 0.235665 0.061690 -0.013525 0.101 Uiso 1 1 calc R U . . .
C34 C -0.1776(3) 0.0340(3) 0.39192(18) 0.0558(10) Uani 1 1 d . . . . .
H34 H -0.147332 0.036124 0.436141 0.067 Uiso 1 1 calc R U . . .
C35 C 0.5191(4) 0.4503(3) 0.4227(2) 0.0745(13) Uani 1 1 d . . . . .
H35A H 0.456563 0.470913 0.408668 0.112 Uiso 1 1 calc R U . . .
H35B H 0.565148 0.500166 0.449600 0.112 Uiso 1 1 calc R U . . .
H35C H 0.504150 0.397899 0.449009 0.112 Uiso 1 1 calc R U . . .
C36 C 0.2451(3) 0.6103(2) 0.14325(17) 0.0422(7) Uani 1 1 d . . . . .
C37 C 0.1203(4) 0.5508(3) 0.3331(2) 0.0691(12) Uani 1 1 d . . . . .
H37 H 0.160425 0.610717 0.323891 0.083 Uiso 1 1 calc R U . . .
C38 C 0.3671(2) 0.5085(2) 0.12113(16) 0.0388(7) Uani 1 1 d . . . . .
C39 C 0.1708(4) -0.1382(3) 0.4258(3) 0.0945(19) Uani 1 1 d . . . . .
H39 H 0.179378 -0.139747 0.377417 0.113 Uiso 1 1 calc R U . . .
C40 C 0.2152(3) 0.2156(3) 0.61237(18) 0.0569(10) Uani 1 1 d . . . . .
H40 H 0.216403 0.162110 0.634969 0.068 Uiso 1 1 calc R U . . .
C41 C -0.0726(5) 0.3309(5) 0.4223(3) 0.107(2) Uani 1 1 d . . . . .
H41A H -0.015372 0.337586 0.456289 0.160 Uiso 1 1 calc R U . . .
H41B H -0.132034 0.294696 0.438053 0.160 Uiso 1 1 calc R U . . .
H41C H -0.086170 0.391378 0.413238 0.160 Uiso 1 1 calc R U . . .
C42 C 0.4365(3) 0.2214(3) -0.0022(2) 0.0583(10) Uani 1 1 d . . . . .
C43 C 0.0597(4) -0.1722(3) 0.4277(3) 0.0902(17) Uani 1 1 d . . . . .
H43A H 0.041361 -0.157844 0.472293 0.135 Uiso 1 1 calc R U . . .
H43B H 0.044089 -0.238506 0.416726 0.135 Uiso 1 1 calc R U . . .
H43C H 0.021663 -0.142349 0.395433 0.135 Uiso 1 1 calc R U . . .
C44 C -0.0483(3) 0.2827(3) 0.3590(3) 0.0684(12) Uani 1 1 d . . . . .
H44 H -0.035978 0.220692 0.368827 0.082 Uiso 1 1 calc R U . . .
C45 C 0.4327(5) 0.1089(5) -0.0927(3) 0.145(4) Uani 1 1 d . . . . .
H45 H 0.462478 0.086571 -0.129538 0.174 Uiso 1 1 calc R U . . .
C46 C 0.1077(4) 0.4104(3) 0.0161(2) 0.0706(13) Uani 1 1 d . . . . .
H46A H 0.164947 0.386547 0.000605 0.106 Uiso 1 1 calc R U . . .
H46B H 0.118054 0.476538 0.012630 0.106 Uiso 1 1 calc R U . . .
H46C H 0.045918 0.380673 -0.011222 0.106 Uiso 1 1 calc R U . . .
C47 C 0.3416(5) 0.0609(5) -0.0763(3) 0.138(3) Uani 1 1 d . . . . .
H47 H 0.310236 0.005285 -0.101089 0.165 Uiso 1 1 calc R U . . .
C48 C 0.4123(3) 0.1022(3) 0.4007(2) 0.0700(12) Uani 1 1 d . . . . .
H48 H 0.449563 0.136460 0.367161 0.084 Uiso 0.5 1 calc R U P A 1
H48A H 0.448236 0.106673 0.359861 0.084 Uiso 0.5 1 calc R U P A 2
C49 C -0.0058(5) -0.1943(3) 0.2301(3) 0.0963(18) Uani 1 1 d . . . . .
H49A H 0.064086 -0.178795 0.250034 0.145 Uiso 1 1 calc R U . . .
H49B H -0.028418 -0.260682 0.226885 0.145 Uiso 1 1 calc R U . . .
H49C H -0.048425 -0.164892 0.257873 0.145 Uiso 1 1 calc R U . . .
C50 C -0.2794(3) 0.0275(4) 0.3803(2) 0.0714(13) Uani 1 1 d . . . . .
H50 H -0.319367 0.026230 0.416349 0.086 Uiso 1 1 calc R U . . .
C51 C 0.3560(4) -0.1217(3) 0.2270(3) 0.0877(16) Uani 1 1 d . . . . .
H51A H 0.423341 -0.092978 0.217518 0.131 Uiso 1 1 calc R U . . .
H51B H 0.337081 -0.182140 0.202414 0.131 Uiso 1 1 calc R U . . .
H51C H 0.356092 -0.128247 0.274638 0.131 Uiso 1 1 calc R U . . .
C52 C 0.3427(3) 0.1763(3) 0.01320(18) 0.0543(10) Uani 1 1 d . . . . .
C53 C 0.2828(3) -0.0639(3) 0.2063(2) 0.0607(10) Uani 1 1 d . . . . .
H53 H 0.214436 -0.094948 0.215379 0.073 Uiso 1 1 calc R U . . .
C54 C 0.5616(3) 0.2252(2) 0.19802(19) 0.0482(8) Uani 1 1 d . . . . .
H54 H 0.568815 0.218835 0.246799 0.058 Uiso 1 1 calc R U . . .
C55 C 0.4491(6) 0.6780(4) 0.3283(3) 0.117(2) Uani 1 1 d . U . . .
H55 H 0.397838 0.717214 0.319333 0.141 Uiso 1 1 calc R U . . .
C56 C 0.2794(4) -0.0488(3) 0.1331(2) 0.0653(11) Uani 1 1 d . . . . .
H56A H 0.235638 -0.005003 0.123139 0.098 Uiso 1 1 calc R U . . .
H56B H 0.253115 -0.107003 0.106677 0.098 Uiso 1 1 calc R U . . .
H56C H 0.347405 -0.024741 0.122227 0.098 Uiso 1 1 calc R U . . .
C57 C 0.6569(4) 0.3774(4) 0.3807(3) 0.0945(18) Uani 1 1 d . . . . .
H57A H 0.634092 0.320507 0.400802 0.142 Uiso 1 1 calc R U . . .
H57B H 0.706061 0.418761 0.412295 0.142 Uiso 1 1 calc R U . . .
H57C H 0.688271 0.363746 0.340484 0.142 Uiso 1 1 calc R U . . .
C58 C -0.0304(3) 0.1148(3) 0.01241(17) 0.0544(9) Uani 1 1 d . . . . .
H58A H -0.005355 0.179338 0.006908 0.082 Uiso 1 1 calc R U . . .
H58B H -0.084601 0.089947 -0.022682 0.082 Uiso 1 1 calc R U . . .
H58C H 0.024450 0.080625 0.009609 0.082 Uiso 1 1 calc R U . . .
C59 C 0.4408(12) 0.1567(12) 0.4615(8) 0.112(5) Uani 0.5 1 d . U P A 1
H59A H 0.403946 0.128098 0.496305 0.169 Uiso 0.5 1 calc R U P A 1
H59B H 0.425061 0.217579 0.456874 0.169 Uiso 0.5 1 calc R U P A 1
H59C H 0.513181 0.162026 0.473547 0.169 Uiso 0.5 1 calc R U P A 1
C59A C 0.4401(9) 0.2014(8) 0.4390(5) 0.073(3) Uani 0.5 1 d . U P A 2
H59D H 0.399444 0.204280 0.476261 0.109 Uiso 0.5 1 calc R U P A 2
H59E H 0.426590 0.246919 0.408556 0.109 Uiso 0.5 1 calc R U P A 2
H59F H 0.511560 0.214173 0.455701 0.109 Uiso 0.5 1 calc R U P A 2
C60 C -0.1456(3) 0.1652(3) 0.0926(2) 0.0559(9) Uani 1 1 d . . . . .
H60A H -0.168376 0.154831 0.136327 0.084 Uiso 1 1 calc R U . . .
H60B H -0.203221 0.149537 0.058581 0.084 Uiso 1 1 calc R U . . .
H60C H -0.114836 0.229708 0.091867 0.084 Uiso 1 1 calc R U . . .
C61 C 0.6747(4) 0.5189(3) 0.1357(3) 0.103(2) Uani 1 1 d D U . . .
H61A H 0.649863 0.529321 0.179958 0.124 Uiso 0.5 1 calc R U P B 2
H61 H 0.730591 0.510912 0.108327 0.124 Uiso 0.5 1 calc R U P B 1
C62 C 0.0229(4) 0.5446(4) 0.2942(3) 0.0889(16) Uani 1 1 d . . . . .
H62A H 0.033104 0.549459 0.247287 0.133 Uiso 1 1 calc R U . . .
H62B H -0.009429 0.594425 0.310015 0.133 Uiso 1 1 calc R U . . .
H62C H -0.019964 0.485805 0.299121 0.133 Uiso 1 1 calc R U . . .
C63 C 0.5105(4) 0.6980(3) 0.2723(2) 0.0747(13) Uani 1 1 d . . . . .
H63A H 0.546245 0.761525 0.278666 0.112 Uiso 1 1 calc R U . . .
H63B H 0.466439 0.688459 0.230558 0.112 Uiso 1 1 calc R U . . .
H63C H 0.559241 0.657019 0.270757 0.112 Uiso 1 1 calc R U . . .
C64 C 0.2166(3) 0.2970(3) 0.64783(19) 0.0657(12) Uani 1 1 d . . . . .
H64 H 0.218058 0.299455 0.694768 0.079 Uiso 1 1 calc R U . . .
C31A C 0.7724(8) 0.5178(8) 0.1587(6) 0.088(3) Uani 0.5 1 d . . P B 2
H31D H 0.800869 0.574786 0.186012 0.131 Uiso 0.5 1 calc R U P B 2
H31E H 0.811778 0.511949 0.120970 0.131 Uiso 0.5 1 calc R U P B 2
H31F H 0.774462 0.465860 0.185377 0.131 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Ti3 3.2208(8) . ?
Ti1 O7 2.033(2) . ?
Ti1 O12 1.984(2) . ?
Ti1 O15 1.845(2) . ?
Ti1 O22 1.786(2) . ?
Ti1 O23 2.000(2) . ?
Ti1 N1 2.182(3) . ?
Ti2 Ti6 3.1508(7) . ?
Ti2 O2 1.815(2) . ?
Ti2 O4 2.033(2) . ?
Ti2 O6 2.158(2) . ?
Ti2 O14 2.071(2) . ?
Ti2 O16 1.795(2) . ?
Ti2 O19 2.001(2) . ?
Ti3 O3 1.768(2) . ?
Ti3 O7 2.069(2) . ?
Ti3 O12 2.040(2) . ?
Ti3 O13 1.809(2) . ?
Ti3 O19 2.276(2) . ?
Ti3 O26 1.928(2) . ?
Ti4 Ti5 3.2275(8) . ?
Ti4 O5 2.263(2) . ?
Ti4 O6 1.914(2) . ?
Ti4 O8 2.077(2) . ?
Ti4 O11 1.777(2) . ?
Ti4 O13 1.800(2) . ?
Ti4 O24 2.036(2) . ?
Ti5 O1 1.783(2) . ?
Ti5 O8 2.026(2) . ?
Ti5 O10 1.848(2) . ?
Ti5 O24 1.994(2) . ?
Ti5 O27 2.005(2) . ?
Ti5 N2 2.165(3) . ?
Ti6 O6 1.879(2) . ?
Ti6 O9 1.764(2) . ?
Ti6 O14 1.931(2) . ?
Ti6 O17 1.864(2) . ?
Ti6 N3 2.084(3) . ?
Ti7 Ti8 3.1174(8) . ?
Ti7 O20 1.868(2) . ?
Ti7 O21 1.758(3) . ?
Ti7 O26 1.877(2) . ?
Ti7 O28 1.936(2) . ?
Ti7 N4 2.084(3) . ?
Ti8 O2 1.831(2) . ?
Ti8 O5 1.997(2) . ?
Ti8 O18 2.049(2) . ?
Ti8 O25 1.781(2) . ?
Ti8 O26 2.129(2) . ?
Ti8 O28 2.052(2) . ?
O1 C39 1.437(5) . ?
O3 C23 1.413(4) . ?
O4 C24 1.295(4) . ?
O5 N2 1.414(3) . ?
O7 N4 1.398(3) . ?
O8 N3 1.399(3) . ?
O9 C13 1.436(4) . ?
O10 C1 1.343(4) . ?
O11 C53 1.423(4) . ?
O12 C54 1.445(4) . ?
O14 C14 1.460(4) . ?
O15 C42 1.351(4) . ?
O16 C17 1.419(4) . ?
O17 C20 1.339(4) . ?
O18 C6 1.293(4) . ?
O19 N1 1.413(3) . ?
O20 C36 1.340(4) . ?
O21 C55 1.402(5) . ?
O22 C61 1.400(5) . ?
O23 C38 1.292(4) . ?
O24 C48 1.448(4) . ?
O25 C44 1.404(5) . ?
O27 C12 1.296(4) . ?
O28 C37 1.459(4) . ?
N1 C24 1.309(4) . ?
N2 C6 1.312(4) . ?
N3 C12 1.307(4) . ?
N4 C38 1.319(4) . ?
C1 C8 1.401(5) . ?
C1 C40 1.396(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C17 1.507(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C54 1.484(5) . ?
C4 H4 0.9500 . ?
C4 C16 1.392(5) . ?
C4 C28 1.374(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C54 1.496(5) . ?
C6 C8 1.472(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C48 1.490(17) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7A C48 1.444(14) . ?
C8 C10 1.410(5) . ?
C9 H9 0.9500 . ?
C9 C18 1.377(5) . ?
C9 C50 1.386(6) . ?
C10 H10 0.9500 . ?
C10 C22 1.390(5) . ?
C11 H11 0.9500 . ?
C11 C42 1.384(5) . ?
C11 C45 1.384(6) . ?
C12 C30 1.461(5) . ?
C13 H13 1.0000 . ?
C13 C27 1.480(7) . ?
C13 C49 1.502(6) . ?
C14 H14 1.0000 . ?
C14 C58 1.499(5) . ?
C14 C60 1.501(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C39 1.414(8) . ?
C16 H16 0.9500 . ?
C16 C26 1.383(5) . ?
C17 H17 1.0000 . ?
C17 C46 1.507(5) . ?
C18 H18 0.9500 . ?
C18 C20 1.393(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C61 1.485(7) . ?
C20 C30 1.405(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C37 1.487(6) . ?
C22 H22 0.9500 . ?
C22 C64 1.377(6) . ?
C23 H23 1.0000 . ?
C23 C35 1.497(6) . ?
C23 C57 1.530(6) . ?
C24 C52 1.463(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C55 1.348(7) . ?
C26 H26 0.9500 . ?
C26 C36 1.395(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C32 1.397(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C44 1.499(7) . ?
C30 C34 1.408(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C61 1.378(10) . ?
C32 C36 1.408(5) . ?
C32 C38 1.460(5) . ?
C33 H33 0.9500 . ?
C33 C47 1.364(6) . ?
C33 C52 1.404(5) . ?
C34 H34 0.9500 . ?
C34 C50 1.368(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C62 1.465(7) . ?
C39 H39 1.0000 . ?
C39 C43 1.509(7) . ?
C40 H40 0.9500 . ?
C40 C64 1.366(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C44 1.521(7) . ?
C42 C52 1.403(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 1.0000 . ?
C45 H45 0.9500 . ?
C45 C47 1.396(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C48 H48 1.0000 . ?
C48 H48A 1.0000 . ?
C48 C59 1.415(14) . ?
C48 C59A 1.591(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C53 1.483(6) . ?
C53 H53 1.0000 . ?
C53 C56 1.517(6) . ?
C54 H54 1.0000 . ?
C55 H55 1.0000 . ?
C55 C63 1.486(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 1.0000 . ?
C61 H61 1.0000 . ?
C61 C31A 1.372(12) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Ti1 Ti3 38.66(6) . . ?
O7 Ti1 N1 84.68(9) . . ?
O12 Ti1 Ti3 37.43(6) . . ?
O12 Ti1 O7 70.68(9) . . ?
O12 Ti1 O23 142.82(9) . . ?
O12 Ti1 N1 77.86(9) . . ?
O15 Ti1 Ti3 132.20(7) . . ?
O15 Ti1 O7 164.55(9) . . ?
O15 Ti1 O12 107.43(11) . . ?
O15 Ti1 O23 102.65(11) . . ?
O15 Ti1 N1 79.98(10) . . ?
O22 Ti1 Ti3 116.43(8) . . ?
O22 Ti1 O7 97.29(10) . . ?
O22 Ti1 O12 101.12(10) . . ?
O22 Ti1 O15 98.10(11) . . ?
O22 Ti1 O23 95.68(10) . . ?
O22 Ti1 N1 177.38(11) . . ?
O23 Ti1 Ti3 105.45(6) . . ?
O23 Ti1 O7 74.47(9) . . ?
O23 Ti1 N1 86.51(10) . . ?
N1 Ti1 Ti3 64.19(7) . . ?
O2 Ti2 Ti6 92.46(7) . . ?
O2 Ti2 O4 159.50(10) . . ?
O2 Ti2 O6 86.62(9) . . ?
O2 Ti2 O14 106.82(9) . . ?
O2 Ti2 O19 86.04(9) . . ?
O4 Ti2 Ti6 94.56(6) . . ?
O4 Ti2 O6 87.92(9) . . ?
O4 Ti2 O14 90.04(9) . . ?
O6 Ti2 Ti6 35.63(6) . . ?
O14 Ti2 Ti6 36.52(6) . . ?
O14 Ti2 O6 71.32(8) . . ?
O16 Ti2 Ti6 127.00(7) . . ?
O16 Ti2 O2 97.58(10) . . ?
O16 Ti2 O4 93.51(10) . . ?
O16 Ti2 O6 162.57(9) . . ?
O16 Ti2 O14 91.29(9) . . ?
O16 Ti2 O19 97.19(9) . . ?
O19 Ti2 Ti6 135.47(7) . . ?
O19 Ti2 O4 75.47(8) . . ?
O19 Ti2 O6 99.98(8) . . ?
O19 Ti2 O14 163.57(9) . . ?
O3 Ti3 Ti1 112.63(8) . . ?
O3 Ti3 O7 99.03(10) . . ?
O3 Ti3 O12 94.38(10) . . ?
O3 Ti3 O13 100.17(10) . . ?
O3 Ti3 O19 175.31(10) . . ?
O3 Ti3 O26 97.55(10) . . ?
O7 Ti3 Ti1 37.87(6) . . ?
O7 Ti3 O19 76.57(8) . . ?
O12 Ti3 Ti1 36.25(6) . . ?
O12 Ti3 O7 68.89(9) . . ?
O12 Ti3 O19 85.55(8) . . ?
O13 Ti3 Ti1 121.89(7) . . ?
O13 Ti3 O7 157.35(9) . . ?
O13 Ti3 O12 97.67(9) . . ?
O13 Ti3 O19 84.48(9) . . ?
O13 Ti3 O26 104.67(9) . . ?
O19 Ti3 Ti1 64.85(5) . . ?
O26 Ti3 Ti1 116.19(6) . . ?
O26 Ti3 O7 84.53(9) . . ?
O26 Ti3 O12 152.28(9) . . ?
O26 Ti3 O19 80.56(8) . . ?
O5 Ti4 Ti5 64.22(5) . . ?
O6 Ti4 Ti5 114.83(6) . . ?
O6 Ti4 O5 81.80(9) . . ?
O6 Ti4 O8 83.57(8) . . ?
O6 Ti4 O24 151.13(9) . . ?
O8 Ti4 Ti5 37.56(6) . . ?
O8 Ti4 O5 77.22(8) . . ?
O11 Ti4 Ti5 112.30(8) . . ?
O11 Ti4 O5 175.24(10) . . ?
O11 Ti4 O6 97.26(10) . . ?
O11 Ti4 O8 98.05(10) . . ?
O11 Ti4 O13 100.60(10) . . ?
O11 Ti4 O24 95.74(10) . . ?
O13 Ti4 Ti5 123.94(7) . . ?
O13 Ti4 O5 84.15(9) . . ?
O13 Ti4 O6 103.89(9) . . ?
O13 Ti4 O8 158.79(10) . . ?
O13 Ti4 O24 98.88(9) . . ?
O24 Ti4 Ti5 36.34(6) . . ?
O24 Ti4 O5 83.11(9) . . ?
O24 Ti4 O8 69.13(8) . . ?
O1 Ti5 Ti4 114.57(8) . . ?
O1 Ti5 O8 97.43(10) . . ?
O1 Ti5 O10 97.54(11) . . ?
O1 Ti5 O24 98.99(11) . . ?
O1 Ti5 O27 97.84(11) . . ?
O1 Ti5 N2 175.19(11) . . ?
O8 Ti5 Ti4 38.68(6) . . ?
O8 Ti5 N2 85.40(9) . . ?
O10 Ti5 Ti4 134.94(8) . . ?
O10 Ti5 O8 164.54(10) . . ?
O10 Ti5 O24 110.30(10) . . ?
O10 Ti5 O27 99.85(10) . . ?
O10 Ti5 N2 79.94(10) . . ?
O24 Ti5 Ti4 37.23(6) . . ?
O24 Ti5 O8 70.97(9) . . ?
O24 Ti5 O27 142.95(9) . . ?
O24 Ti5 N2 78.21(10) . . ?
O27 Ti5 Ti4 105.75(6) . . ?
O27 Ti5 O8 74.28(9) . . ?
O27 Ti5 N2 86.66(10) . . ?
N2 Ti5 Ti4 65.48(7) . . ?
O6 Ti6 Ti2 41.99(6) . . ?
O6 Ti6 O14 80.68(9) . . ?
O6 Ti6 N3 83.79(9) . . ?
O9 Ti6 Ti2 124.18(8) . . ?
O9 Ti6 O6 110.33(11) . . ?
O9 Ti6 O14 110.57(10) . . ?
O9 Ti6 O17 105.27(11) . . ?
O9 Ti6 N3 103.16(11) . . ?
O14 Ti6 Ti2 39.66(6) . . ?
O14 Ti6 N3 145.99(10) . . ?
O17 Ti6 Ti2 119.61(8) . . ?
O17 Ti6 O6 143.40(10) . . ?
O17 Ti6 O14 94.78(10) . . ?
O17 Ti6 N3 80.15(10) . . ?
N3 Ti6 Ti2 115.07(7) . . ?
O20 Ti7 Ti8 119.25(8) . . ?
O20 Ti7 O26 143.43(10) . . ?
O20 Ti7 O28 93.52(10) . . ?
O20 Ti7 N4 80.29(10) . . ?
O21 Ti7 Ti8 122.96(8) . . ?
O21 Ti7 O20 106.34(11) . . ?
O21 Ti7 O26 109.48(11) . . ?
O21 Ti7 O28 110.22(11) . . ?
O21 Ti7 N4 102.42(12) . . ?
O26 Ti7 Ti8 41.91(7) . . ?
O26 Ti7 O28 81.01(9) . . ?
O26 Ti7 N4 85.08(10) . . ?
O28 Ti7 Ti8 39.94(7) . . ?
O28 Ti7 N4 147.18(11) . . ?
N4 Ti7 Ti8 116.74(7) . . ?
O2 Ti8 Ti7 91.44(7) . . ?
O2 Ti8 O5 86.95(9) . . ?
O2 Ti8 O18 161.56(10) . . ?
O2 Ti8 O26 86.51(9) . . ?
O2 Ti8 O28 104.80(10) . . ?
O5 Ti8 Ti7 133.14(7) . . ?
O5 Ti8 O18 75.58(9) . . ?
O5 Ti8 O26 97.16(9) . . ?
O5 Ti8 O28 163.58(10) . . ?
O18 Ti8 Ti7 96.17(7) . . ?
O18 Ti8 O26 89.80(9) . . ?
O18 Ti8 O28 91.26(10) . . ?
O25 Ti8 Ti7 129.59(8) . . ?
O25 Ti8 O2 98.44(11) . . ?
O25 Ti8 O5 96.84(10) . . ?
O25 Ti8 O18 89.61(10) . . ?
O25 Ti8 O26 165.38(10) . . ?
O25 Ti8 O28 92.77(10) . . ?
O26 Ti8 Ti7 36.08(6) . . ?
O28 Ti8 Ti7 37.28(6) . . ?
O28 Ti8 O26 72.63(9) . . ?
C39 O1 Ti5 145.3(3) . . ?
Ti2 O2 Ti8 154.73(13) . . ?
C23 O3 Ti3 155.1(2) . . ?
C24 O4 Ti2 113.2(2) . . ?
Ti8 O5 Ti4 134.40(10) . . ?
N2 O5 Ti4 109.97(17) . . ?
N2 O5 Ti8 112.88(17) . . ?
Ti4 O6 Ti2 126.94(10) . . ?
Ti6 O6 Ti2 102.38(9) . . ?
Ti6 O6 Ti4 128.72(11) . . ?
Ti1 O7 Ti3 103.47(9) . . ?
N4 O7 Ti1 117.01(17) . . ?
N4 O7 Ti3 118.63(16) . . ?
Ti5 O8 Ti4 103.76(9) . . ?
N3 O8 Ti4 118.68(16) . . ?
N3 O8 Ti5 117.55(17) . . ?
C13 O9 Ti6 149.1(2) . . ?
C1 O10 Ti5 142.0(2) . . ?
C53 O11 Ti4 145.9(2) . . ?
Ti1 O12 Ti3 106.32(10) . . ?
C54 O12 Ti1 131.3(2) . . ?
C54 O12 Ti3 122.17(19) . . ?
Ti4 O13 Ti3 155.20(14) . . ?
Ti6 O14 Ti2 103.82(9) . . ?
C14 O14 Ti2 135.20(19) . . ?
C14 O14 Ti6 120.78(19) . . ?
C42 O15 Ti1 142.1(2) . . ?
C17 O16 Ti2 136.9(2) . . ?
C20 O17 Ti6 141.2(2) . . ?
C6 O18 Ti8 111.2(2) . . ?
Ti2 O19 Ti3 132.46(10) . . ?
N1 O19 Ti2 114.24(16) . . ?
N1 O19 Ti3 106.59(15) . . ?
C36 O20 Ti7 141.4(2) . . ?
C55 O21 Ti7 146.2(3) . . ?
C61 O22 Ti1 149.3(4) . . ?
C38 O23 Ti1 118.0(2) . . ?
Ti5 O24 Ti4 106.43(10) . . ?
C48 O24 Ti4 122.4(2) . . ?
C48 O24 Ti5 131.1(2) . . ?
C44 O25 Ti8 153.8(3) . . ?
Ti3 O26 Ti8 127.86(11) . . ?
Ti7 O26 Ti3 127.48(11) . . ?
Ti7 O26 Ti8 102.01(10) . . ?
C12 O27 Ti5 117.4(2) . . ?
Ti7 O28 Ti8 102.78(10) . . ?
C37 O28 Ti7 122.7(2) . . ?
C37 O28 Ti8 134.0(2) . . ?
O19 N1 Ti1 114.56(17) . . ?
C24 N1 Ti1 133.8(2) . . ?
C24 N1 O19 110.0(2) . . ?
O5 N2 Ti5 114.08(18) . . ?
C6 N2 Ti5 133.9(2) . . ?
C6 N2 O5 110.6(2) . . ?
O8 N3 Ti6 114.04(17) . . ?
C12 N3 Ti6 135.4(2) . . ?
C12 N3 O8 109.6(2) . . ?
O7 N4 Ti7 114.02(17) . . ?
C38 N4 Ti7 134.7(2) . . ?
C38 N4 O7 110.0(3) . . ?
O10 C1 C8 121.4(3) . . ?
O10 C1 C40 119.2(3) . . ?
C40 C1 C8 119.4(4) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C17 C2 H2A 109.5 . . ?
C17 C2 H2B 109.5 . . ?
C17 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C54 C3 H3A 109.5 . . ?
C54 C3 H3B 109.5 . . ?
C54 C3 H3C 109.5 . . ?
C16 C4 H4 120.0 . . ?
C28 C4 H4 120.0 . . ?
C28 C4 C16 119.9(3) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C54 C5 H5A 109.5 . . ?
C54 C5 H5B 109.5 . . ?
C54 C5 H5C 109.5 . . ?
O18 C6 N2 120.8(3) . . ?
O18 C6 C8 120.9(3) . . ?
N2 C6 C8 118.3(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C48 C7 H7A 109.5 . . ?
C48 C7 H7B 109.5 . . ?
C48 C7 H7C 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C48 C7A H7AA 109.5 . . ?
C48 C7A H7AB 109.5 . . ?
C48 C7A H7AC 109.5 . . ?
C1 C8 C6 122.3(3) . . ?
C1 C8 C10 119.1(3) . . ?
C10 C8 C6 118.5(3) . . ?
C18 C9 H9 119.7 . . ?
C18 C9 C50 120.7(4) . . ?
C50 C9 H9 119.7 . . ?
C8 C10 H10 120.1 . . ?
C22 C10 C8 119.8(4) . . ?
C22 C10 H10 120.1 . . ?
C42 C11 H11 120.2 . . ?
C42 C11 C45 119.7(4) . . ?
C45 C11 H11 120.2 . . ?
O27 C12 N3 120.0(3) . . ?
O27 C12 C30 121.0(3) . . ?
N3 C12 C30 119.0(3) . . ?
O9 C13 H13 107.9 . . ?
O9 C13 C27 110.4(4) . . ?
O9 C13 C49 108.9(4) . . ?
C27 C13 H13 107.9 . . ?
C27 C13 C49 113.6(4) . . ?
C49 C13 H13 107.9 . . ?
O14 C14 H14 107.6 . . ?
O14 C14 C58 110.4(3) . . ?
O14 C14 C60 108.7(3) . . ?
C58 C14 H14 107.6 . . ?
C58 C14 C60 114.7(3) . . ?
C60 C14 H14 107.6 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C39 C15 H15A 109.5 . . ?
C39 C15 H15B 109.5 . . ?
C39 C15 H15C 109.5 . . ?
C4 C16 H16 119.7 . . ?
C26 C16 C4 120.6(3) . . ?
C26 C16 H16 119.7 . . ?
O16 C17 C2 110.4(3) . . ?
O16 C17 H17 108.2 . . ?
O16 C17 C46 108.7(3) . . ?
C2 C17 H17 108.2 . . ?
C46 C17 C2 113.0(4) . . ?
C46 C17 H17 108.2 . . ?
C9 C18 H18 119.8 . . ?
C9 C18 C20 120.4(4) . . ?
C20 C18 H18 119.8 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C61 C19 H19A 109.5 . . ?
C61 C19 H19B 109.5 . . ?
C61 C19 H19C 109.5 . . ?
O17 C20 C18 119.5(3) . . ?
O17 C20 C30 121.3(3) . . ?
C18 C20 C30 119.2(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 C21 H21A 109.5 . . ?
C37 C21 H21B 109.5 . . ?
C37 C21 H21C 109.5 . . ?
C10 C22 H22 119.9 . . ?
C64 C22 C10 120.1(4) . . ?
C64 C22 H22 119.9 . . ?
O3 C23 H23 109.2 . . ?
O3 C23 C35 109.8(4) . . ?
O3 C23 C57 107.2(3) . . ?
C35 C23 H23 109.2 . . ?
C35 C23 C57 112.2(4) . . ?
C57 C23 H23 109.2 . . ?
O4 C24 N1 120.8(3) . . ?
O4 C24 C52 120.2(3) . . ?
N1 C24 C52 118.9(3) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C55 C25 H25A 109.5 . . ?
C55 C25 H25B 109.5 . . ?
C55 C25 H25C 109.5 . . ?
C16 C26 H26 119.9 . . ?
C16 C26 C36 120.2(3) . . ?
C36 C26 H26 119.9 . . ?
C13 C27 H27A 109.5 . . ?
C13 C27 H27B 109.5 . . ?
C13 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C28 H28 119.8 . . ?
C4 C28 C32 120.4(3) . . ?
C32 C28 H28 119.8 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C44 C29 H29A 109.5 . . ?
C44 C29 H29B 109.5 . . ?
C44 C29 H29C 109.5 . . ?
C20 C30 C12 121.2(3) . . ?
C20 C30 C34 119.2(3) . . ?
C34 C30 C12 119.6(3) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C61 C31 H31A 109.5 . . ?
C61 C31 H31B 109.5 . . ?
C61 C31 H31C 109.5 . . ?
C28 C32 C36 119.8(3) . . ?
C28 C32 C38 119.5(3) . . ?
C36 C32 C38 120.6(3) . . ?
C47 C33 H33 119.3 . . ?
C47 C33 C52 121.4(4) . . ?
C52 C33 H33 119.3 . . ?
C30 C34 H34 119.7 . . ?
C50 C34 C30 120.6(4) . . ?
C50 C34 H34 119.7 . . ?
C23 C35 H35A 109.5 . . ?
C23 C35 H35B 109.5 . . ?
C23 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O20 C36 C26 119.3(3) . . ?
O20 C36 C32 121.6(3) . . ?
C26 C36 C32 119.1(3) . . ?
O28 C37 C21 110.5(4) . . ?
O28 C37 H37 104.7 . . ?
O28 C37 C62 110.8(4) . . ?
C21 C37 H37 104.7 . . ?
C62 C37 C21 120.1(4) . . ?
C62 C37 H37 104.7 . . ?
O23 C38 N4 119.4(3) . . ?
O23 C38 C32 121.1(3) . . ?
N4 C38 C32 119.6(3) . . ?
O1 C39 H39 104.0 . . ?
O1 C39 C43 107.7(5) . . ?
C15 C39 O1 113.7(5) . . ?
C15 C39 H39 104.0 . . ?
C15 C39 C43 121.4(5) . . ?
C43 C39 H39 104.0 . . ?
C1 C40 H40 119.6 . . ?
C64 C40 C1 120.8(4) . . ?
C64 C40 H40 119.6 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C41 H41A 109.5 . . ?
C44 C41 H41B 109.5 . . ?
C44 C41 H41C 109.5 . . ?
O15 C42 C11 117.9(3) . . ?
O15 C42 C52 121.5(3) . . ?
C11 C42 C52 120.6(4) . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O25 C44 C29 108.9(4) . . ?
O25 C44 C41 109.0(4) . . ?
O25 C44 H44 108.5 . . ?
C29 C44 C41 113.4(4) . . ?
C29 C44 H44 108.5 . . ?
C41 C44 H44 108.5 . . ?
C11 C45 H45 119.8 . . ?
C11 C45 C47 120.5(4) . . ?
C47 C45 H45 119.8 . . ?
C17 C46 H46A 109.5 . . ?
C17 C46 H46B 109.5 . . ?
C17 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C33 C47 C45 119.6(4) . . ?
C33 C47 H47 120.2 . . ?
C45 C47 H47 120.2 . . ?
O24 C48 C7 106.8(8) . . ?
O24 C48 H48 105.4 . . ?
O24 C48 H48A 105.3 . . ?
O24 C48 C59A 103.6(6) . . ?
C7 C48 H48 105.4 . . ?
C7A C48 O24 114.2(7) . . ?
C7A C48 H48A 105.3 . . ?
C7A C48 C59A 121.8(8) . . ?
C59 C48 O24 113.4(7) . . ?
C59 C48 C7 119.2(9) . . ?
C59 C48 H48 105.4 . . ?
C59A C48 H48A 105.3 . . ?
C13 C49 H49A 109.5 . . ?
C13 C49 H49B 109.5 . . ?
C13 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C9 C50 H50 120.1 . . ?
C34 C50 C9 119.9(4) . . ?
C34 C50 H50 120.1 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C51 H51A 109.5 . . ?
C53 C51 H51B 109.5 . . ?
C53 C51 H51C 109.5 . . ?
C33 C52 C24 118.7(3) . . ?
C42 C52 C24 123.0(3) . . ?
C42 C52 C33 118.2(3) . . ?
O11 C53 C51 109.4(4) . . ?
O11 C53 H53 108.3 . . ?
O11 C53 C56 109.6(3) . . ?
C51 C53 H53 108.3 . . ?
C51 C53 C56 112.8(4) . . ?
C56 C53 H53 108.3 . . ?
O12 C54 C3 110.9(3) . . ?
O12 C54 C5 110.3(3) . . ?
O12 C54 H54 107.0 . . ?
C3 C54 C5 114.3(4) . . ?
C3 C54 H54 107.0 . . ?
C5 C54 H54 107.0 . . ?
O21 C55 H55 99.9 . . ?
O21 C55 C63 112.6(4) . . ?
C25 C55 O21 116.4(5) . . ?
C25 C55 H55 99.9 . . ?
C25 C55 C63 122.2(6) . . ?
C63 C55 H55 99.9 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C23 C57 H57A 109.5 . . ?
C23 C57 H57B 109.5 . . ?
C23 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C14 C58 H58A 109.5 . . ?
C14 C58 H58B 109.5 . . ?
C14 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C48 C59 H59A 109.5 . . ?
C48 C59 H59B 109.5 . . ?
C48 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C59A H59D 109.5 . . ?
C48 C59A H59E 109.5 . . ?
C48 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C14 C60 H60A 109.5 . . ?
C14 C60 H60B 109.5 . . ?
C14 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O22 C61 C19 112.3(4) . . ?
O22 C61 H61A 97.0 . . ?
O22 C61 H61 99.5 . . ?
C19 C61 H61A 97.0 . . ?
C19 C61 H61 99.5 . . ?
C31 C61 O22 115.7(6) . . ?
C31 C61 C19 123.9(7) . . ?
C31 C61 H61 99.5 . . ?
C31A C61 O22 120.4(7) . . ?
C31A C61 C19 122.9(6) . . ?
C31A C61 H61A 97.0 . . ?
C37 C62 H62A 109.5 . . ?
C37 C62 H62B 109.5 . . ?
C37 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C55 C63 H63A 109.5 . . ?
C55 C63 H63B 109.5 . . ?
C55 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C22 C64 H64 119.6 . . ?
C40 C64 C22 120.7(4) . . ?
C40 C64 H64 119.6 . . ?
C61 C31A H31D 109.5 . . ?
C61 C31A H31E 109.5 . . ?
C61 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti3 O3 C23 63.6(6) . . . . ?
Ti1 Ti3 O13 Ti4 -105.6(3) . . . . ?
Ti1 O7 N4 Ti7 158.80(11) . . . . ?
Ti1 O7 N4 C38 -10.4(3) . . . . ?
Ti1 O12 C54 C3 44.8(4) . . . . ?
Ti1 O12 C54 C5 -82.8(4) . . . . ?
Ti1 O15 C42 C11 -173.6(4) . . . . ?
Ti1 O15 C42 C52 5.1(7) . . . . ?
Ti1 O22 C61 C19 -62.9(9) . . . . ?
Ti1 O22 C61 C31 87.2(9) . . . . ?
Ti1 O22 C61 C31A 139.9(8) . . . . ?
Ti1 O23 C38 N4 4.4(4) . . . . ?
Ti1 O23 C38 C32 -176.1(2) . . . . ?
Ti1 N1 C24 O4 169.1(2) . . . . ?
Ti1 N1 C24 C52 -7.8(5) . . . . ?
Ti2 Ti6 O6 Ti4 164.7(2) . . . . ?
Ti2 Ti6 O9 C13 -169.4(5) . . . . ?
Ti2 Ti6 O17 C20 -114.7(4) . . . . ?
Ti2 O4 C24 N1 13.9(4) . . . . ?
Ti2 O4 C24 C52 -169.3(3) . . . . ?
Ti2 O14 C14 C58 43.4(4) . . . . ?
Ti2 O14 C14 C60 -83.2(3) . . . . ?
Ti2 O16 C17 C2 -92.9(4) . . . . ?
Ti2 O16 C17 C46 142.7(3) . . . . ?
Ti2 O19 N1 Ti1 170.59(10) . . . . ?
Ti2 O19 N1 C24 -21.9(3) . . . . ?
Ti3 Ti1 O15 C42 33.0(5) . . . . ?
Ti3 Ti1 O22 C61 -59.5(6) . . . . ?
Ti3 O3 C23 C35 93.6(6) . . . . ?
Ti3 O3 C23 C57 -144.3(5) . . . . ?
Ti3 O7 N4 Ti7 33.6(2) . . . . ?
Ti3 O7 N4 C38 -135.6(2) . . . . ?
Ti3 O12 C54 C3 -141.3(3) . . . . ?
Ti3 O12 C54 C5 91.1(3) . . . . ?
Ti3 O19 N1 Ti1 -34.4(2) . . . . ?
Ti3 O19 N1 C24 133.1(2) . . . . ?
Ti4 Ti5 O1 C39 -46.9(5) . . . . ?
Ti4 Ti5 O10 C1 49.9(4) . . . . ?
Ti4 O5 N2 Ti5 -27.8(2) . . . . ?
Ti4 O5 N2 C6 140.4(2) . . . . ?
Ti4 O8 N3 Ti6 33.6(3) . . . . ?
Ti4 O8 N3 C12 -136.8(2) . . . . ?
Ti4 O11 C53 C51 -146.5(4) . . . . ?
Ti4 O11 C53 C56 89.3(5) . . . . ?
Ti4 O24 C48 C7 -95.2(8) . . . . ?
Ti4 O24 C48 C7A -125.6(8) . . . . ?
Ti4 O24 C48 C59 131.5(9) . . . . ?
Ti4 O24 C48 C59A 99.6(5) . . . . ?
Ti5 Ti4 O11 C53 82.2(4) . . . . ?
Ti5 Ti4 O13 Ti3 -92.6(3) . . . . ?
Ti5 O1 C39 C15 145.4(6) . . . . ?
Ti5 O1 C39 C43 -77.1(7) . . . . ?
Ti5 O8 N3 Ti6 159.81(11) . . . . ?
Ti5 O8 N3 C12 -10.6(3) . . . . ?
Ti5 O10 C1 C8 -14.1(6) . . . . ?
Ti5 O10 C1 C40 166.0(3) . . . . ?
Ti5 O24 C48 C7 89.0(8) . . . . ?
Ti5 O24 C48 C7A 58.6(9) . . . . ?
Ti5 O24 C48 C59 -44.3(9) . . . . ?
Ti5 O24 C48 C59A -76.2(5) . . . . ?
Ti5 O27 C12 N3 5.2(4) . . . . ?
Ti5 O27 C12 C30 -176.0(2) . . . . ?
Ti5 N2 C6 O18 166.9(2) . . . . ?
Ti5 N2 C6 C8 -15.0(5) . . . . ?
Ti6 Ti2 O2 Ti8 87.2(3) . . . . ?
Ti6 Ti2 O16 C17 135.3(3) . . . . ?
Ti6 O9 C13 C27 68.2(6) . . . . ?
Ti6 O9 C13 C49 -57.1(7) . . . . ?
Ti6 O14 C14 C58 -130.6(3) . . . . ?
Ti6 O14 C14 C60 102.7(3) . . . . ?
Ti6 O17 C20 C18 -174.3(3) . . . . ?
Ti6 O17 C20 C30 7.9(6) . . . . ?
Ti6 N3 C12 O27 -164.0(2) . . . . ?
Ti6 N3 C12 C30 17.2(5) . . . . ?
Ti7 Ti8 O2 Ti2 88.5(3) . . . . ?
Ti7 Ti8 O25 C44 173.8(6) . . . . ?
Ti7 O20 C36 C26 -177.4(3) . . . . ?
Ti7 O20 C36 C32 4.2(6) . . . . ?
Ti7 O21 C55 C25 160.7(6) . . . . ?
Ti7 O21 C55 C63 -51.0(11) . . . . ?
Ti7 O28 C37 C21 -111.8(4) . . . . ?
Ti7 O28 C37 C62 112.6(4) . . . . ?
Ti7 N4 C38 O23 -162.1(2) . . . . ?
Ti7 N4 C38 C32 18.4(5) . . . . ?
Ti8 Ti7 O20 C36 -115.8(3) . . . . ?
Ti8 Ti7 O21 C55 -163.7(7) . . . . ?
Ti8 Ti7 O26 Ti3 162.5(2) . . . . ?
Ti8 O5 N2 Ti5 168.18(11) . . . . ?
Ti8 O5 N2 C6 -23.6(3) . . . . ?
Ti8 O18 C6 N2 19.9(4) . . . . ?
Ti8 O18 C6 C8 -158.2(3) . . . . ?
Ti8 O25 C44 C29 -105.4(6) . . . . ?
Ti8 O25 C44 C41 130.4(5) . . . . ?
Ti8 O28 C37 C21 58.6(5) . . . . ?
Ti8 O28 C37 C62 -76.9(5) . . . . ?
O1 Ti5 O10 C1 -173.7(4) . . . . ?
O2 Ti2 O16 C17 36.4(3) . . . . ?
O2 Ti8 O25 C44 74.8(6) . . . . ?
O3 Ti3 O13 Ti4 129.5(3) . . . . ?
O4 Ti2 O2 Ti8 -22.8(5) . . . . ?
O4 Ti2 O16 C17 -126.3(3) . . . . ?
O4 C24 C52 C33 -0.2(6) . . . . ?
O4 C24 C52 C42 -175.7(4) . . . . ?
O5 Ti4 O13 Ti3 -39.1(3) . . . . ?
O5 Ti8 O2 Ti2 -44.7(3) . . . . ?
O5 Ti8 O25 C44 -13.1(6) . . . . ?
O5 N2 C6 O18 1.9(4) . . . . ?
O5 N2 C6 C8 -180.0(3) . . . . ?
O6 Ti2 O2 Ti8 52.0(3) . . . . ?
O6 Ti2 O16 C17 139.4(3) . . . . ?
O6 Ti4 O11 C53 -38.4(4) . . . . ?
O6 Ti4 O13 Ti3 40.9(3) . . . . ?
O6 Ti6 O9 C13 145.5(5) . . . . ?
O6 Ti6 O17 C20 -66.7(4) . . . . ?
O7 Ti1 O15 C42 -14.4(7) . . . . ?
O7 Ti1 O22 C61 -24.1(6) . . . . ?
O7 Ti3 O3 C23 26.7(6) . . . . ?
O7 Ti3 O13 Ti4 -82.9(4) . . . . ?
O7 N4 C38 O23 3.9(4) . . . . ?
O7 N4 C38 C32 -175.6(2) . . . . ?
O8 Ti4 O11 C53 46.1(4) . . . . ?
O8 Ti4 O13 Ti3 -67.7(4) . . . . ?
O8 Ti5 O1 C39 -10.6(5) . . . . ?
O8 Ti5 O10 C1 -8.2(6) . . . . ?
O8 N3 C12 O27 3.4(4) . . . . ?
O8 N3 C12 C30 -175.4(3) . . . . ?
O9 Ti6 O6 Ti2 118.94(11) . . . . ?
O9 Ti6 O6 Ti4 -76.33(16) . . . . ?
O9 Ti6 O17 C20 99.7(4) . . . . ?
O10 Ti5 O1 C39 165.6(5) . . . . ?
O10 C1 C8 C6 0.2(5) . . . . ?
O10 C1 C8 C10 179.3(3) . . . . ?
O10 C1 C40 C64 -179.1(4) . . . . ?
O11 Ti4 O13 Ti3 141.2(3) . . . . ?
O12 Ti1 O15 C42 66.0(5) . . . . ?
O12 Ti1 O22 C61 -95.8(6) . . . . ?
O12 Ti3 O3 C23 96.0(6) . . . . ?
O12 Ti3 O13 Ti4 -134.6(3) . . . . ?
O13 Ti3 O3 C23 -165.4(6) . . . . ?
O13 Ti4 O11 C53 -144.1(4) . . . . ?
O14 Ti2 O2 Ti8 121.3(3) . . . . ?
O14 Ti2 O16 C17 143.6(3) . . . . ?
O14 Ti6 O6 Ti2 10.35(9) . . . . ?
O14 Ti6 O6 Ti4 175.08(16) . . . . ?
O14 Ti6 O9 C13 -127.1(5) . . . . ?
O14 Ti6 O17 C20 -147.5(4) . . . . ?
O15 Ti1 O22 C61 154.5(6) . . . . ?
O15 C42 C52 C24 0.8(7) . . . . ?
O15 C42 C52 C33 -174.7(5) . . . . ?
O16 Ti2 O2 Ti8 -145.0(3) . . . . ?
O17 Ti6 O6 Ti2 -75.09(17) . . . . ?
O17 Ti6 O6 Ti4 89.6(2) . . . . ?
O17 Ti6 O9 C13 -25.8(5) . . . . ?
O17 C20 C30 C12 -3.8(5) . . . . ?
O17 C20 C30 C34 176.8(3) . . . . ?
O18 Ti8 O2 Ti2 -26.1(5) . . . . ?
O18 Ti8 O25 C44 -88.5(6) . . . . ?
O18 C6 C8 C1 -169.9(3) . . . . ?
O18 C6 C8 C10 11.0(5) . . . . ?
O19 Ti2 O2 Ti8 -48.3(3) . . . . ?
O19 Ti2 O16 C17 -50.5(3) . . . . ?
O19 Ti3 O13 Ti4 -49.8(3) . . . . ?
O19 N1 C24 O4 5.0(4) . . . . ?
O19 N1 C24 C52 -171.9(3) . . . . ?
O20 Ti7 O21 C55 -20.8(7) . . . . ?
O20 Ti7 O26 Ti3 88.4(2) . . . . ?
O20 Ti7 O26 Ti8 -74.10(18) . . . . ?
O21 Ti7 O20 C36 99.8(4) . . . . ?
O21 Ti7 O26 Ti3 -79.47(16) . . . . ?
O21 Ti7 O26 Ti8 118.02(11) . . . . ?
O22 Ti1 O15 C42 170.4(4) . . . . ?
O23 Ti1 O15 C42 -91.9(4) . . . . ?
O23 Ti1 O22 C61 50.9(6) . . . . ?
O24 Ti4 O11 C53 115.7(4) . . . . ?
O24 Ti4 O13 Ti3 -121.2(3) . . . . ?
O24 Ti5 O1 C39 -82.4(5) . . . . ?
O24 Ti5 O10 C1 83.8(4) . . . . ?
O25 Ti8 O2 Ti2 -141.1(3) . . . . ?
O26 Ti3 O3 C23 -59.0(6) . . . . ?
O26 Ti3 O13 Ti4 28.9(3) . . . . ?
O26 Ti7 O20 C36 -68.3(4) . . . . ?
O26 Ti7 O21 C55 151.7(7) . . . . ?
O26 Ti8 O2 Ti2 52.7(3) . . . . ?
O26 Ti8 O25 C44 -176.2(5) . . . . ?
O27 Ti5 O1 C39 64.5(5) . . . . ?
O27 Ti5 O10 C1 -74.3(4) . . . . ?
O27 C12 C30 C20 174.0(3) . . . . ?
O27 C12 C30 C34 -6.6(5) . . . . ?
O28 Ti7 O20 C36 -148.0(4) . . . . ?
O28 Ti7 O21 C55 -121.0(7) . . . . ?
O28 Ti7 O26 Ti3 172.16(16) . . . . ?
O28 Ti7 O26 Ti8 9.65(10) . . . . ?
O28 Ti8 O2 Ti2 123.7(3) . . . . ?
O28 Ti8 O25 C44 -179.8(6) . . . . ?
N1 Ti1 O15 C42 -7.8(4) . . . . ?
N1 C24 C52 C33 176.7(4) . . . . ?
N1 C24 C52 C42 1.2(6) . . . . ?
N2 Ti5 O10 C1 10.5(4) . . . . ?
N2 C6 C8 C1 12.0(5) . . . . ?
N2 C6 C8 C10 -167.1(3) . . . . ?
N3 Ti6 O6 Ti2 -139.30(11) . . . . ?
N3 Ti6 O6 Ti4 25.43(15) . . . . ?
N3 Ti6 O9 C13 57.4(5) . . . . ?
N3 Ti6 O17 C20 -1.4(4) . . . . ?
N3 C12 C30 C20 -7.2(5) . . . . ?
N3 C12 C30 C34 172.2(3) . . . . ?
N4 Ti7 O20 C36 -0.5(3) . . . . ?
N4 Ti7 O21 C55 62.5(7) . . . . ?
N4 Ti7 O26 Ti3 21.99(15) . . . . ?
N4 Ti7 O26 Ti8 -140.52(11) . . . . ?
C1 C8 C10 C22 0.3(6) . . . . ?
C1 C40 C64 C22 -0.6(6) . . . . ?
C4 C16 C26 C36 0.5(6) . . . . ?
C4 C28 C32 C36 -0.8(5) . . . . ?
C4 C28 C32 C38 177.9(3) . . . . ?
C6 C8 C10 C22 179.5(4) . . . . ?
C8 C1 C40 C64 1.0(6) . . . . ?
C8 C10 C22 C64 0.0(6) . . . . ?
C9 C18 C20 O17 -177.3(4) . . . . ?
C9 C18 C20 C30 0.6(6) . . . . ?
C10 C22 C64 C40 0.1(7) . . . . ?
C11 C42 C52 C24 179.6(5) . . . . ?
C11 C42 C52 C33 4.0(8) . . . . ?
C11 C45 C47 C33 1.7(14) . . . . ?
C12 C30 C34 C50 -179.2(4) . . . . ?
C16 C4 C28 C32 -0.3(5) . . . . ?
C16 C26 C36 O20 -180.0(3) . . . . ?
C16 C26 C36 C32 -1.5(5) . . . . ?
C18 C9 C50 C34 -1.6(8) . . . . ?
C18 C20 C30 C12 178.4(4) . . . . ?
C18 C20 C30 C34 -1.0(6) . . . . ?
C20 C30 C34 C50 0.2(6) . . . . ?
C28 C4 C16 C26 0.4(6) . . . . ?
C28 C32 C36 O20 -179.9(3) . . . . ?
C28 C32 C36 C26 1.7(5) . . . . ?
C28 C32 C38 O23 -9.6(5) . . . . ?
C28 C32 C38 N4 169.9(3) . . . . ?
C30 C34 C50 C9 1.1(8) . . . . ?
C36 C32 C38 O23 169.1(3) . . . . ?
C36 C32 C38 N4 -11.4(5) . . . . ?
C38 C32 C36 O20 1.4(5) . . . . ?
C38 C32 C36 C26 -177.0(3) . . . . ?
C40 C1 C8 C6 -179.9(3) . . . . ?
C40 C1 C8 C10 -0.8(5) . . . . ?
C42 C11 C45 C47 -0.2(13) . . . . ?
C45 C11 C42 O15 176.1(7) . . . . ?
C45 C11 C42 C52 -2.7(10) . . . . ?
C47 C33 C52 C24 -178.3(6) . . . . ?
C47 C33 C52 C42 -2.6(9) . . . . ?
C50 C9 C18 C20 0.8(8) . . . . ?
C52 C33 C47 C45 -0.2(12) . . . . ?

_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_cluster-4
_database_code_depnum_ccdc_archive 'CCDC 2091423'
loop_
_audit_author_name
_audit_author_address
'Chao Wang'
;Qilu University of Technology
China
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2020-12-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 N2 O13 Ti3'
_chemical_formula_sum            'C32 H32 N2 O13 Ti3'
_chemical_formula_weight         796.29
_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 0.0181 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5281(11)
_cell_length_b                   30.0488(17)
_cell_length_c                   10.1629(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.549(11)
_cell_angle_gamma                90
_cell_volume                     3582.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1787
_cell_measurement_temperature    297
_cell_measurement_theta_max      68.4560
_cell_measurement_theta_min      3.7640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.1180
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13917
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.681
_diffrn_reflns_theta_min         2.941
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  66.00   1.00    6.00    --    0.00  57.00 -60.00   36
  2  ω      9.00  64.00   1.00    6.00    --    0.00  57.00  30.00   55
  3  ω     16.00  41.00   1.00    6.00    --    0.00 -99.00  60.00   25
  4  ω      6.00  33.00   1.00   27.50    --   54.63 -57.00 -90.00   27
  5  ω     29.00 120.00   1.00   27.50    --   54.63  37.00-180.00   91
  6  ω     -9.00  80.00   1.00   27.50    --   54.63 -37.00   0.00   89
  7  ω     36.00 101.00   1.00   27.50    --   54.63-125.00  30.00   65
  8  ω     49.00  76.00   1.00   27.50    --   54.63  57.00-120.00   27
  9  ω     37.00 112.00   1.00   27.50    --  109.26-111.00  60.00   75
 10  ω     40.00 113.00   1.00   27.50    --  109.26-111.00-150.00   73
 11  ω     39.00 142.00   1.00   27.50    --  109.26 -25.00   0.00  103
 12  ω    113.00 143.00   1.00   27.50    --  109.26 178.00  60.00   30
 13  ω    117.00 164.00   1.00   27.50    --  109.26  63.00 -30.00   47
 14  ω     43.00 132.00   1.00   27.50    --  109.26 -63.00  30.00   89
 15  ω     87.00 176.00   1.00   27.50    --  109.26  50.00-180.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0641645000
_diffrn_orient_matrix_UB_12      -0.0013882000
_diffrn_orient_matrix_UB_13      0.1045483000
_diffrn_orient_matrix_UB_21      0.1144455000
_diffrn_orient_matrix_UB_22      -0.0037774000
_diffrn_orient_matrix_UB_23      0.1231023000
_diffrn_orient_matrix_UB_31      0.0065383000
_diffrn_orient_matrix_UB_32      0.0510682000
_diffrn_orient_matrix_UB_33      0.0118466000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3514
_reflns_number_total             6819
_reflns_odcompleteness_completeness 99.83
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      0.988
_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)+(0.0676P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.2034
_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.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,
 H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.11899(10) 0.66080(4) 0.71724(12) 0.0514(3) Uani 1 1 d . . . . .
Ti2 Ti 0.32339(9) 0.62719(4) 1.02899(11) 0.0493(3) Uani 1 1 d . . . . .
Ti3 Ti 0.04183(10) 0.59956(4) 0.91275(11) 0.0516(3) Uani 1 1 d . . . . .
O4 O 0.1764(3) 0.61968(13) 0.8816(4) 0.0445(9) Uani 1 1 d . . . . .
O5 O 0.0357(4) 0.60938(15) 0.5876(4) 0.0550(11) Uani 1 1 d . . . . .
O6 O -0.0043(3) 0.65898(14) 0.7926(4) 0.0558(11) Uani 1 1 d . . . . .
O7 O 0.2503(4) 0.63839(15) 0.6621(4) 0.0597(12) Uani 1 1 d . . . . .
O8 O 0.2130(4) 0.70580(14) 0.8312(5) 0.0636(13) Uani 1 1 d . . . . .
O9 O 0.2385(3) 0.63854(16) 1.1521(4) 0.0580(12) Uani 1 1 d . . . . .
O10 O 0.3887(3) 0.62388(14) 0.8685(4) 0.0544(11) Uani 1 1 d . . . . .
O11 O 0.0975(4) 0.55008(15) 1.0042(4) 0.0603(12) Uani 1 1 d . . . . .
O12 O -0.0339(4) 0.57042(15) 0.7270(4) 0.0571(12) Uani 1 1 d . . . . .
O13 O -0.0865(4) 0.60682(18) 0.9616(5) 0.0714(14) Uani 1 1 d . . . . .
O14 O 0.3695(4) 0.57108(15) 1.0749(4) 0.0606(12) Uani 1 1 d . . . . .
O15 O 0.0642(4) 0.70241(14) 0.5886(4) 0.0630(12) Uani 1 1 d . . . . .
O17 O 0.4516(3) 0.65236(15) 1.1653(4) 0.0562(11) Uani 1 1 d . . . . .
N16 N 0.1223(4) 0.63497(17) 1.1072(5) 0.0470(12) Uani 1 1 d . . . . .
N18 N 0.2967(4) 0.69768(17) 0.9590(5) 0.0546(13) Uani 1 1 d . . . . .
C19 C -0.0251(5) 0.5789(2) 0.6082(6) 0.0487(15) Uani 1 1 d . . . . .
C20 C -0.0421(5) 0.6496(2) 1.1707(6) 0.0560(17) Uani 1 1 d . . . . .
C21 C -0.1212(6) 0.6278(3) 1.0557(7) 0.0598(18) Uani 1 1 d . . . . .
C22 C 0.3481(5) 0.6241(2) 0.7357(7) 0.0506(15) Uani 1 1 d . . . . .
C23 C 0.4186(6) 0.6051(2) 0.6598(7) 0.0546(16) Uani 1 1 d . . . . .
C24 C 0.4834(6) 0.6927(3) 1.2260(7) 0.0601(18) Uani 1 1 d . . . . .
C25 C -0.2343(6) 0.6268(3) 1.0405(8) 0.077(2) Uani 1 1 d . . . . .
H25 H -0.286394 0.612026 0.964447 0.092 Uiso 1 1 calc R U . . .
C26 C 0.0758(6) 0.6503(2) 1.1926(6) 0.0557(16) Uani 1 1 d . . . . .
H26 H 0.123903 0.662919 1.275852 0.067 Uiso 1 1 calc R U . . .
C27 C -0.0910(6) 0.5500(2) 0.4869(6) 0.0531(16) Uani 1 1 d . . . . .
C28 C -0.1682(6) 0.5196(3) 0.5018(8) 0.074(2) Uani 1 1 d . . . . .
H28 H -0.180159 0.517287 0.586833 0.088 Uiso 1 1 calc R U . . .
C29 C -0.0725(7) 0.5529(2) 0.3609(7) 0.069(2) Uani 1 1 d . . . . .
H29 H -0.020280 0.573293 0.350114 0.082 Uiso 1 1 calc R U . . .
C30 C 0.1425(7) 0.5235(3) 1.1221(8) 0.093(3) Uani 1 1 d . . . . .
H30A H 0.159949 0.494654 1.094475 0.139 Uiso 1 1 calc R U . . .
H30B H 0.087982 0.520563 1.168339 0.139 Uiso 1 1 calc R U . . .
H30C H 0.210908 0.536924 1.185186 0.139 Uiso 1 1 calc R U . . .
C31 C 0.5492(8) 0.5673(4) 0.5180(9) 0.112(4) Uani 1 1 d . . . . .
H31 H 0.592931 0.554983 0.469952 0.134 Uiso 1 1 calc R U . . .
C32 C -0.2716(7) 0.6479(3) 1.1396(9) 0.087(3) Uani 1 1 d . . . . .
H32 H -0.348419 0.647267 1.128852 0.104 Uiso 1 1 calc R U . . .
C33 C 0.3497(6) 0.7321(2) 1.0202(8) 0.074(2) Uani 1 1 d . . . . .
H33 H 0.330325 0.759348 0.974515 0.088 Uiso 1 1 calc R U . . .
C34 C -0.1325(8) 0.5251(3) 0.2507(8) 0.091(3) Uani 1 1 d . . . . .
H34 H -0.120260 0.527148 0.165770 0.110 Uiso 1 1 calc R U . . .
C35 C 0.5214(6) 0.5847(3) 0.7322(8) 0.091(3) Uani 1 1 d . . . . .
H35 H 0.547278 0.583886 0.829879 0.109 Uiso 1 1 calc R U . . .
C36 C -0.2285(7) 0.4923(3) 0.3889(9) 0.090(3) Uani 1 1 d . . . . .
H36 H -0.282025 0.472262 0.398311 0.108 Uiso 1 1 calc R U . . .
C37 C 0.3817(6) 0.6058(3) 0.5146(7) 0.072(2) Uani 1 1 d . . . . .
H37 H 0.312212 0.618832 0.463165 0.086 Uiso 1 1 calc R U . . .
C38 C 0.4385(6) 0.7314(3) 1.1566(8) 0.070(2) Uani 1 1 d . . . . .
C39 C -0.1177(6) 0.6746(3) 0.7240(8) 0.088(3) Uani 1 1 d . . . . .
H39A H -0.116124 0.705939 0.705728 0.133 Uiso 1 1 calc R U . . .
H39B H -0.161705 0.669526 0.783141 0.133 Uiso 1 1 calc R U . . .
H39C H -0.151712 0.659022 0.636811 0.133 Uiso 1 1 calc R U . . .
C40 C 0.4663(9) 0.5450(3) 1.1056(10) 0.123(4) Uani 1 1 d . . . . .
H40A H 0.480366 0.538631 1.020559 0.185 Uiso 1 1 calc R U . . .
H40B H 0.455404 0.517691 1.148073 0.185 Uiso 1 1 calc R U . . .
H40C H 0.530384 0.560714 1.169472 0.185 Uiso 1 1 calc R U . . .
C41 C 0.5662(6) 0.6947(3) 1.3590(8) 0.076(2) Uani 1 1 d . . . . .
H41 H 0.596971 0.668557 1.405782 0.092 Uiso 1 1 calc R U . . .
C42 C -0.0836(7) 0.6699(3) 1.2666(8) 0.079(2) Uani 1 1 d . . . . .
H42 H -0.032520 0.684278 1.344205 0.095 Uiso 1 1 calc R U . . .
C43 C 0.0623(9) 0.7477(3) 0.5552(10) 0.116(4) Uani 1 1 d . . . . .
H43A H 0.073022 0.751064 0.466756 0.174 Uiso 1 1 calc R U . . .
H43B H 0.122415 0.762804 0.627192 0.174 Uiso 1 1 calc R U . . .
H43C H -0.009802 0.760223 0.548907 0.174 Uiso 1 1 calc R U . . .
C44 C -0.2092(8) 0.4948(3) 0.2645(9) 0.086(3) Uani 1 1 d . . . . .
H44 H -0.247864 0.476011 0.190292 0.104 Uiso 1 1 calc R U . . .
C45 C 0.4797(8) 0.7735(3) 1.2215(10) 0.105(3) Uani 1 1 d . . . . .
H45 H 0.452096 0.799896 1.174116 0.126 Uiso 1 1 calc R U . . .
C46 C 0.4486(8) 0.5870(3) 0.4464(8) 0.099(3) Uani 1 1 d . . . . .
H46 H 0.423790 0.587947 0.348782 0.119 Uiso 1 1 calc R U . . .
C47 C -0.1960(7) 0.6692(3) 1.2509(9) 0.096(3) Uani 1 1 d . . . . .
H47 H -0.220850 0.683401 1.316260 0.116 Uiso 1 1 calc R U . . .
C48 C 0.6035(7) 0.7352(4) 1.4228(10) 0.103(3) Uani 1 1 d . . . . .
H48 H 0.658094 0.736025 1.512709 0.124 Uiso 1 1 calc R U . . .
C49 C 0.5866(8) 0.5656(4) 0.6621(10) 0.132(5) Uani 1 1 d . . . . .
H49 H 0.655117 0.551645 0.712120 0.158 Uiso 1 1 calc R U . . .
C50 C 0.5602(8) 0.7742(4) 1.3541(11) 0.119(4) Uani 1 1 d . . . . .
H50 H 0.585817 0.801357 1.397987 0.142 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
Ti1 Ti3 3.1013(17) . ?
Ti1 O4 1.998(4) . ?
Ti1 O5 2.061(4) . ?
Ti1 O6 1.951(4) . ?
Ti1 O7 2.030(5) . ?
Ti1 O8 1.897(4) . ?
Ti1 O15 1.764(4) . ?
Ti2 O4 1.937(4) . ?
Ti2 O9 1.936(4) . ?
Ti2 O10 2.068(4) . ?
Ti2 O14 1.790(4) . ?
Ti2 O17 1.873(4) . ?
Ti2 N18 2.222(5) . ?
Ti3 O4 1.919(4) . ?
Ti3 O6 2.126(4) . ?
Ti3 O11 1.762(5) . ?
Ti3 O12 1.993(4) . ?
Ti3 O13 1.854(5) . ?
Ti3 N16 2.158(5) . ?
O5 C19 1.256(7) . ?
O6 C39 1.425(7) . ?
O7 C22 1.265(7) . ?
O8 N18 1.375(6) . ?
O9 N16 1.369(6) . ?
O10 C22 1.265(7) . ?
O11 C30 1.384(8) . ?
O12 C19 1.276(7) . ?
O13 C21 1.338(7) . ?
O14 C40 1.384(9) . ?
O15 C43 1.400(8) . ?
O17 C24 1.354(8) . ?
N16 C26 1.289(7) . ?
N18 C33 1.269(8) . ?
C19 C27 1.496(8) . ?
C20 C21 1.403(9) . ?
C20 C26 1.414(9) . ?
C20 C42 1.395(9) . ?
C21 C25 1.372(9) . ?
C22 C23 1.477(8) . ?
C23 C35 1.382(9) . ?
C23 C37 1.383(9) . ?
C24 C38 1.375(10) . ?
C24 C41 1.387(9) . ?
C25 H25 0.9300 . ?
C25 C32 1.402(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(9) . ?
C27 C29 1.381(9) . ?
C28 H28 0.9300 . ?
C28 C36 1.398(9) . ?
C29 H29 0.9300 . ?
C29 C34 1.389(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C46 1.350(11) . ?
C31 C49 1.373(11) . ?
C32 H32 0.9300 . ?
C32 C47 1.355(11) . ?
C33 H33 0.9300 . ?
C33 C38 1.441(9) . ?
C34 H34 0.9300 . ?
C34 C44 1.367(11) . ?
C35 H35 0.9300 . ?
C35 C49 1.383(10) . ?
C36 H36 0.9300 . ?
C36 C44 1.370(11) . ?
C37 H37 0.9300 . ?
C37 C46 1.382(10) . ?
C38 C45 1.436(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C48 1.379(11) . ?
C42 H42 0.9300 . ?
C42 C47 1.361(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C50 1.372(11) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C48 C50 1.376(13) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?

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
O4 Ti1 Ti3 36.76(11) . . ?
O4 Ti1 O5 91.36(17) . . ?
O4 Ti1 O7 86.38(17) . . ?
O5 Ti1 Ti3 76.30(13) . . ?
O6 Ti1 Ti3 42.61(13) . . ?
O6 Ti1 O4 75.92(17) . . ?
O6 Ti1 O5 86.40(18) . . ?
O6 Ti1 O7 158.29(19) . . ?
O7 Ti1 Ti3 116.43(14) . . ?
O7 Ti1 O5 81.49(18) . . ?
O8 Ti1 Ti3 107.35(15) . . ?
O8 Ti1 O4 88.07(18) . . ?
O8 Ti1 O5 172.4(2) . . ?
O8 Ti1 O6 100.8(2) . . ?
O8 Ti1 O7 90.9(2) . . ?
O15 Ti1 Ti3 140.14(17) . . ?
O15 Ti1 O4 171.9(2) . . ?
O15 Ti1 O5 94.56(19) . . ?
O15 Ti1 O6 98.9(2) . . ?
O15 Ti1 O7 99.9(2) . . ?
O15 Ti1 O8 86.8(2) . . ?
O4 Ti2 O10 85.21(16) . . ?
O4 Ti2 N18 82.41(18) . . ?
O9 Ti2 O4 86.08(17) . . ?
O9 Ti2 O10 167.85(18) . . ?
O9 Ti2 N18 89.1(2) . . ?
O10 Ti2 N18 81.40(19) . . ?
O14 Ti2 O4 102.95(19) . . ?
O14 Ti2 O9 101.4(2) . . ?
O14 Ti2 O10 88.81(19) . . ?
O14 Ti2 O17 94.2(2) . . ?
O14 Ti2 N18 168.5(2) . . ?
O17 Ti2 O4 162.73(19) . . ?
O17 Ti2 O9 88.50(18) . . ?
O17 Ti2 O10 97.38(18) . . ?
O17 Ti2 N18 81.1(2) . . ?
O4 Ti3 Ti1 38.54(11) . . ?
O4 Ti3 O6 73.63(16) . . ?
O4 Ti3 O12 97.80(17) . . ?
O4 Ti3 N16 80.83(17) . . ?
O6 Ti3 Ti1 38.43(12) . . ?
O6 Ti3 N16 93.29(18) . . ?
O11 Ti3 Ti1 133.14(16) . . ?
O11 Ti3 O4 98.33(19) . . ?
O11 Ti3 O6 171.6(2) . . ?
O11 Ti3 O12 95.6(2) . . ?
O11 Ti3 O13 100.2(2) . . ?
O11 Ti3 N16 87.82(19) . . ?
O12 Ti3 Ti1 78.79(13) . . ?
O12 Ti3 O6 83.21(17) . . ?
O12 Ti3 N16 176.5(2) . . ?
O13 Ti3 Ti1 126.60(18) . . ?
O13 Ti3 O4 154.3(2) . . ?
O13 Ti3 O6 88.2(2) . . ?
O13 Ti3 O12 97.83(19) . . ?
O13 Ti3 N16 82.36(19) . . ?
N16 Ti3 Ti1 98.26(14) . . ?
Ti2 O4 Ti1 122.7(2) . . ?
Ti3 O4 Ti1 104.70(17) . . ?
Ti3 O4 Ti2 124.1(2) . . ?
C19 O5 Ti1 129.9(4) . . ?
Ti1 O6 Ti3 98.96(18) . . ?
C39 O6 Ti1 126.1(5) . . ?
C39 O6 Ti3 125.6(5) . . ?
C22 O7 Ti1 131.3(4) . . ?
N18 O8 Ti1 123.7(3) . . ?
N16 O9 Ti2 122.1(3) . . ?
C22 O10 Ti2 136.0(4) . . ?
C30 O11 Ti3 155.3(5) . . ?
C19 O12 Ti3 129.7(4) . . ?
C21 O13 Ti3 140.9(4) . . ?
C40 O14 Ti2 140.2(6) . . ?
C43 O15 Ti1 146.8(5) . . ?
C24 O17 Ti2 137.5(4) . . ?
O9 N16 Ti3 116.4(3) . . ?
C26 N16 Ti3 128.1(4) . . ?
C26 N16 O9 115.3(5) . . ?
O8 N18 Ti2 116.8(3) . . ?
C33 N18 Ti2 128.8(5) . . ?
C33 N18 O8 114.4(6) . . ?
O5 C19 O12 124.2(5) . . ?
O5 C19 C27 118.5(6) . . ?
O12 C19 C27 117.3(6) . . ?
C21 C20 C26 122.1(6) . . ?
C42 C20 C21 117.3(6) . . ?
C42 C20 C26 120.6(6) . . ?
O13 C21 C20 120.3(6) . . ?
O13 C21 C25 119.5(7) . . ?
C25 C21 C20 120.3(7) . . ?
O7 C22 C23 117.1(6) . . ?
O10 C22 O7 125.2(6) . . ?
O10 C22 C23 117.7(6) . . ?
C35 C23 C22 120.6(6) . . ?
C35 C23 C37 118.4(7) . . ?
C37 C23 C22 120.9(6) . . ?
O17 C24 C38 121.4(6) . . ?
O17 C24 C41 119.0(7) . . ?
C38 C24 C41 119.6(7) . . ?
C21 C25 H25 120.0 . . ?
C21 C25 C32 120.1(7) . . ?
C32 C25 H25 120.0 . . ?
N16 C26 C20 125.7(6) . . ?
N16 C26 H26 117.2 . . ?
C20 C26 H26 117.2 . . ?
C28 C27 C19 120.0(6) . . ?
C28 C27 C29 119.8(6) . . ?
C29 C27 C19 120.2(6) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C36 119.9(7) . . ?
C36 C28 H28 120.1 . . ?
C27 C29 H29 120.3 . . ?
C27 C29 C34 119.4(8) . . ?
C34 C29 H29 120.3 . . ?
O11 C30 H30A 109.5 . . ?
O11 C30 H30B 109.5 . . ?
O11 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C46 C31 H31 120.1 . . ?
C46 C31 C49 119.8(8) . . ?
C49 C31 H31 120.1 . . ?
C25 C32 H32 119.9 . . ?
C47 C32 C25 120.2(7) . . ?
C47 C32 H32 119.9 . . ?
N18 C33 H33 118.2 . . ?
N18 C33 C38 123.6(7) . . ?
C38 C33 H33 118.2 . . ?
C29 C34 H34 119.4 . . ?
C44 C34 C29 121.3(8) . . ?
C44 C34 H34 119.4 . . ?
C23 C35 H35 119.4 . . ?
C23 C35 C49 121.2(7) . . ?
C49 C35 H35 119.4 . . ?
C28 C36 H36 119.8 . . ?
C44 C36 C28 120.4(8) . . ?
C44 C36 H36 119.8 . . ?
C23 C37 H37 120.2 . . ?
C46 C37 C23 119.6(7) . . ?
C46 C37 H37 120.2 . . ?
C24 C38 C33 123.0(7) . . ?
C24 C38 C45 119.6(7) . . ?
C45 C38 C33 117.4(8) . . ?
O6 C39 H39A 109.5 . . ?
O6 C39 H39B 109.5 . . ?
O6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O14 C40 H40A 109.5 . . ?
O14 C40 H40B 109.5 . . ?
O14 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C41 H41 119.6 . . ?
C48 C41 C24 120.8(9) . . ?
C48 C41 H41 119.6 . . ?
C20 C42 H42 118.8 . . ?
C47 C42 C20 122.4(8) . . ?
C47 C42 H42 118.8 . . ?
O15 C43 H43A 109.5 . . ?
O15 C43 H43B 109.5 . . ?
O15 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 C44 C36 119.3(7) . . ?
C34 C44 H44 120.3 . . ?
C36 C44 H44 120.3 . . ?
C38 C45 H45 120.4 . . ?
C50 C45 C38 119.2(9) . . ?
C50 C45 H45 120.4 . . ?
C31 C46 C37 121.6(8) . . ?
C31 C46 H46 119.2 . . ?
C37 C46 H46 119.2 . . ?
C32 C47 C42 119.7(8) . . ?
C32 C47 H47 120.1 . . ?
C42 C47 H47 120.1 . . ?
C41 C48 H48 119.8 . . ?
C50 C48 C41 120.4(8) . . ?
C50 C48 H48 119.8 . . ?
C31 C49 C35 119.4(9) . . ?
C31 C49 H49 120.3 . . ?
C35 C49 H49 120.3 . . ?
C45 C50 C48 120.5(9) . . ?
C45 C50 H50 119.8 . . ?
C48 C50 H50 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti3 O11 C30 119.8(11) . . . . ?
Ti1 Ti3 O13 C21 -86.4(8) . . . . ?
Ti1 O5 C19 O12 -10.5(9) . . . . ?
Ti1 O5 C19 C27 170.1(4) . . . . ?
Ti1 O7 C22 O10 -5.6(10) . . . . ?
Ti1 O7 C22 C23 172.7(4) . . . . ?
Ti1 O8 N18 Ti2 1.7(6) . . . . ?
Ti1 O8 N18 C33 -179.3(5) . . . . ?
Ti2 O9 N16 Ti3 15.9(5) . . . . ?
Ti2 O9 N16 C26 -169.2(4) . . . . ?
Ti2 O10 C22 O7 20.0(10) . . . . ?
Ti2 O10 C22 C23 -158.2(4) . . . . ?
Ti2 O17 C24 C38 -27.3(10) . . . . ?
Ti2 O17 C24 C41 155.0(5) . . . . ?
Ti2 N18 C33 C38 -3.0(11) . . . . ?
Ti3 Ti1 O8 N18 44.1(5) . . . . ?
Ti3 Ti1 O15 C43 107.7(11) . . . . ?
Ti3 O12 C19 O5 -1.1(9) . . . . ?
Ti3 O12 C19 C27 178.3(4) . . . . ?
Ti3 O13 C21 C20 -8.7(12) . . . . ?
Ti3 O13 C21 C25 172.8(6) . . . . ?
Ti3 N16 C26 C20 -4.7(10) . . . . ?
O4 Ti1 O8 N18 12.4(4) . . . . ?
O4 Ti2 O14 C40 137.1(8) . . . . ?
O4 Ti2 O17 C24 7.3(10) . . . . ?
O4 Ti3 O11 C30 100.9(12) . . . . ?
O4 Ti3 O13 C21 -41.2(10) . . . . ?
O5 Ti1 O15 C43 -178.3(11) . . . . ?
O5 C19 C27 C28 -172.7(6) . . . . ?
O5 C19 C27 C29 9.1(10) . . . . ?
O6 Ti1 O8 N18 87.6(5) . . . . ?
O6 Ti1 O15 C43 94.6(11) . . . . ?
O6 Ti3 O13 C21 -85.3(8) . . . . ?
O7 Ti1 O8 N18 -74.0(5) . . . . ?
O7 Ti1 O15 C43 -96.2(11) . . . . ?
O7 C22 C23 C35 -173.5(7) . . . . ?
O7 C22 C23 C37 4.2(10) . . . . ?
O8 Ti1 O15 C43 -5.8(11) . . . . ?
O8 N18 C33 C38 178.3(6) . . . . ?
O9 Ti2 O14 C40 -134.4(8) . . . . ?
O9 Ti2 O17 C24 -64.4(6) . . . . ?
O9 N16 C26 C20 -178.8(6) . . . . ?
O10 Ti2 O14 C40 52.2(8) . . . . ?
O10 Ti2 O17 C24 104.9(6) . . . . ?
O10 C22 C23 C35 5.0(10) . . . . ?
O10 C22 C23 C37 -177.4(6) . . . . ?
O11 Ti3 O13 C21 94.6(8) . . . . ?
O12 Ti3 O11 C30 -160.3(12) . . . . ?
O12 Ti3 O13 C21 -168.2(7) . . . . ?
O12 C19 C27 C28 7.9(10) . . . . ?
O12 C19 C27 C29 -170.3(6) . . . . ?
O13 Ti3 O11 C30 -61.3(12) . . . . ?
O13 C21 C25 C32 178.9(7) . . . . ?
O14 Ti2 O17 C24 -165.7(6) . . . . ?
O15 Ti1 O8 N18 -173.9(5) . . . . ?
O17 Ti2 O14 C40 -45.1(8) . . . . ?
O17 C24 C38 C33 4.4(12) . . . . ?
O17 C24 C38 C45 -176.2(7) . . . . ?
O17 C24 C41 C48 178.1(7) . . . . ?
N16 Ti3 O11 C30 20.5(12) . . . . ?
N16 Ti3 O13 C21 8.2(7) . . . . ?
N18 Ti2 O14 C40 20.3(15) . . . . ?
N18 Ti2 O17 C24 24.9(6) . . . . ?
N18 C33 C38 C24 8.1(13) . . . . ?
N18 C33 C38 C45 -171.4(8) . . . . ?
C19 C27 C28 C36 -179.1(7) . . . . ?
C19 C27 C29 C34 178.4(7) . . . . ?
C20 C21 C25 C32 0.4(12) . . . . ?
C20 C42 C47 C32 0.9(15) . . . . ?
C21 C20 C26 N16 6.2(11) . . . . ?
C21 C20 C42 C47 -0.7(13) . . . . ?
C21 C25 C32 C47 -0.3(14) . . . . ?
C22 C23 C35 C49 178.0(9) . . . . ?
C22 C23 C37 C46 -178.8(7) . . . . ?
C23 C35 C49 C31 0.8(18) . . . . ?
C23 C37 C46 C31 0.9(15) . . . . ?
C24 C38 C45 C50 -2.5(13) . . . . ?
C24 C41 C48 C50 -1.1(14) . . . . ?
C25 C32 C47 C42 -0.4(15) . . . . ?
C26 C20 C21 O13 -0.4(11) . . . . ?
C26 C20 C21 C25 178.0(7) . . . . ?
C26 C20 C42 C47 -178.7(8) . . . . ?
C27 C28 C36 C44 1.6(14) . . . . ?
C27 C29 C34 C44 -0.3(13) . . . . ?
C28 C27 C29 C34 0.2(11) . . . . ?
C28 C36 C44 C34 -1.7(14) . . . . ?
C29 C27 C28 C36 -0.9(12) . . . . ?
C29 C34 C44 C36 1.1(15) . . . . ?
C33 C38 C45 C50 176.9(9) . . . . ?
C35 C23 C37 C46 -1.1(12) . . . . ?
C37 C23 C35 C49 0.2(14) . . . . ?
C38 C24 C41 C48 0.4(11) . . . . ?
C38 C45 C50 C48 1.8(16) . . . . ?
C41 C24 C38 C33 -178.0(7) . . . . ?
C41 C24 C38 C45 1.4(12) . . . . ?
C41 C48 C50 C45 0.0(16) . . . . ?
C42 C20 C21 O13 -178.4(7) . . . . ?
C42 C20 C21 C25 0.0(11) . . . . ?
C42 C20 C26 N16 -175.9(7) . . . . ?
C46 C31 C49 C35 -1.1(19) . . . . ?
C49 C31 C46 C37 0.2(18) . . . . ?

_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 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.737
####################################################################### 
# 
# 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_cluster-5
_database_code_depnum_ccdc_archive 'CCDC 2091424'
loop_
_audit_author_name
_audit_author_address
'Chao Wang'
;Qilu University of Technology
China
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2020-12-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H39 N3 O13 Ti3'
_chemical_formula_sum            'C41 H39 N3 O13 Ti3'
_chemical_formula_weight         925.45
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8670(3)
_cell_length_b                   21.1077(5)
_cell_length_c                   18.0596(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.6678(9)
_cell_angle_gamma                90
_cell_volume                     4333.59(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0681 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.4094.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61884
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.035
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7190
_reflns_number_total             8876
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8876
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.040
_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)+(0.0510P)²+1.2663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0971
_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, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C39A)
\\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Rigid body (RIGU) restrains
 O8, C5, C5A, C19, C39, C39A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 Sof(C39A)=Sof(H39A)=1-FVAR(1)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C39)=
 Sof(H39)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C39(H39), C39A(H39A)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C17(H17), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C40(H40), C41(H41)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC), C19(H19A,H19B,H19C), C19(H19D,H19E,
 H19F), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.00177(3) 0.17465(2) 0.36180(2) 0.03336(9) Uani 1 1 d . . . . .
Ti2 Ti 0.28579(3) 0.20743(2) 0.48146(2) 0.03354(9) Uani 1 1 d . . . . .
Ti3 Ti 0.08139(3) 0.14343(2) 0.55177(2) 0.03201(9) Uani 1 1 d . . . . .
O1 O 0.27724(12) 0.24017(7) 0.58111(8) 0.0378(3) Uani 1 1 d . . . . .
O2 O 0.28330(13) 0.15521(7) 0.38591(8) 0.0395(3) Uani 1 1 d . . . . .
O3 O 0.10826(13) 0.10945(7) 0.33307(8) 0.0381(3) Uani 1 1 d . . . . .
O4 O -0.10280(12) 0.22973(7) 0.40572(8) 0.0384(3) Uani 1 1 d . . . . .
O5 O -0.02528(12) 0.08463(7) 0.49232(7) 0.0358(3) Uani 1 1 d . . . . .
O6 O 0.21977(12) 0.09312(6) 0.56992(8) 0.0354(3) Uani 1 1 d . . . . .
O7 O -0.12265(13) 0.14641(7) 0.27649(8) 0.0394(3) Uani 1 1 d . . . . .
O8 O 0.04727(13) 0.23497(7) 0.31052(8) 0.0402(3) Uani 1 1 d . . . . .
O9 O 0.05102(13) 0.13107(7) 0.64524(8) 0.0371(3) Uani 1 1 d . . . . .
O10 O 0.11953(12) 0.17974(6) 0.46256(7) 0.0323(3) Uani 1 1 d . . . . .
O11 O 0.26955(13) 0.28309(7) 0.43725(8) 0.0406(3) Uani 1 1 d . . . . .
O12 O -0.04158(13) 0.21487(7) 0.53344(8) 0.0390(3) Uani 1 1 d . . . . .
O13 O 0.45010(12) 0.20080(7) 0.50767(8) 0.0394(3) Uani 1 1 d . . . . .
N1 N 0.19427(15) 0.21782(8) 0.61368(10) 0.0355(4) Uani 1 1 d . . . . .
N2 N -0.06309(14) 0.09063(8) 0.41254(9) 0.0337(4) Uani 1 1 d . . . . .
N3 N 0.31169(14) 0.11453(8) 0.54415(9) 0.0331(3) Uani 1 1 d . . . . .
C1 C 0.40205(18) 0.07824(10) 0.56246(11) 0.0358(4) Uani 1 1 d . . . . .
H1 H 0.397242 0.039177 0.587514 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3733(3) -0.00527(14) 0.21043(19) 0.0741(9) Uani 1 1 d . . . . .
H2 H 0.408191 -0.032452 0.181281 0.089 Uiso 1 1 calc R U . . .
C3 C 0.1932(2) 0.24315(10) 0.67852(12) 0.0408(5) Uani 1 1 d . . . . .
H3 H 0.249746 0.274867 0.700392 0.049 Uiso 1 1 calc R U . . .
C4 C -0.09857(18) 0.24492(10) 0.47463(12) 0.0366(4) Uani 1 1 d . . . . .
C5 C 0.0897(8) 0.2233(4) 0.1876(4) 0.070(2) Uani 0.597(13) 1 d . U P A 1
H5A H 0.141306 0.186944 0.206599 0.105 Uiso 0.597(13) 1 calc R U P A 1
H5B H 0.116729 0.245926 0.148479 0.105 Uiso 0.597(13) 1 calc R U P A 1
H5C H 0.009013 0.208340 0.164577 0.105 Uiso 0.597(13) 1 calc R U P A 1
C5A C 0.1371(12) 0.2465(9) 0.2100(8) 0.103(5) Uani 0.403(13) 1 d . U P A 2
H5AA H 0.206098 0.255244 0.253853 0.154 Uiso 0.403(13) 1 calc R U P A 2
H5AB H 0.138138 0.274240 0.166685 0.154 Uiso 0.403(13) 1 calc R U P A 2
H5AC H 0.138588 0.202162 0.194254 0.154 Uiso 0.403(13) 1 calc R U P A 2
C6 C 0.21731(19) 0.11556(10) 0.34173(11) 0.0370(4) Uani 1 1 d . . . . .
C7 C 0.7086(2) 0.06271(13) 0.55038(17) 0.0598(7) Uani 1 1 d . . . . .
H7 H 0.768451 0.031343 0.559629 0.072 Uiso 1 1 calc R U . . .
C8 C -0.16641(19) 0.30136(10) 0.48732(13) 0.0393(5) Uani 1 1 d . . . . .
C9 C 0.0957(2) 0.26432(13) 0.77921(14) 0.0531(6) Uani 1 1 d . . . . .
H9 H 0.142461 0.301447 0.792441 0.064 Uiso 1 1 calc R U . . .
C10 C -0.2433(2) 0.08948(11) 0.17060(13) 0.0496(6) Uani 1 1 d . . . . .
H10 H -0.241663 0.124099 0.137308 0.060 Uiso 1 1 calc R U . . .
C11 C -0.3098(2) -0.01556(12) 0.18833(13) 0.0497(6) Uani 1 1 d . . . . .
H11 H -0.352827 -0.052581 0.167472 0.060 Uiso 1 1 calc R U . . .
C12 C 0.51109(18) 0.09455(10) 0.54639(12) 0.0382(4) Uani 1 1 d . . . . .
C13 C 0.7281(2) 0.12244(14) 0.52582(18) 0.0631(7) Uani 1 1 d . . . . .
H13 H 0.802485 0.132192 0.518817 0.076 Uiso 1 1 calc R U . . .
C14 C -0.1657(2) 0.31760(12) 0.56187(15) 0.0516(6) Uani 1 1 d . . . . .
H14 H -0.120675 0.293422 0.604496 0.062 Uiso 1 1 calc R U . . .
C15 C -0.2956(3) 0.40411(13) 0.51243(18) 0.0638(7) Uani 1 1 d . . . . .
H15 H -0.339907 0.439364 0.521127 0.077 Uiso 1 1 calc R U . . .
C16 C -0.18212(19) 0.09358(10) 0.24932(12) 0.0400(5) Uani 1 1 d . . . . .
C17 C 0.2052(3) 0.02657(12) 0.24914(15) 0.0548(6) Uani 1 1 d . . . . .
H17 H 0.124469 0.021651 0.246161 0.066 Uiso 1 1 calc R U . . .
C18 C -0.18689(18) 0.04211(10) 0.29761(12) 0.0374(4) Uani 1 1 d . . . . .
C19 C 0.0141(4) 0.32738(14) 0.23218(17) 0.0862(11) Uani 1 1 d . U . . .
H19A H 0.054368 0.358872 0.208971 0.129 Uiso 0.597(13) 1 calc R U P A 1
H19B H -0.001853 0.345516 0.278101 0.129 Uiso 0.597(13) 1 calc R U P A 1
H19C H -0.060228 0.315278 0.194621 0.129 Uiso 0.597(13) 1 calc R U P A 1
H19D H 0.088839 0.346829 0.260942 0.129 Uiso 0.403(13) 1 calc R U P A 2
H19E H -0.047191 0.339089 0.256234 0.129 Uiso 0.403(13) 1 calc R U P A 2
H19F H -0.008020 0.342418 0.178591 0.129 Uiso 0.403(13) 1 calc R U P A 2
C20 C 0.6012(2) 0.04928(12) 0.56126(14) 0.0475(5) Uani 1 1 d . . . . .
H20 H 0.587673 0.008480 0.579230 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1086(2) 0.22503(11) 0.71967(12) 0.0431(5) Uani 1 1 d . . . . .
C22 C -0.3059(3) 0.03544(12) 0.14100(14) 0.0558(6) Uani 1 1 d . . . . .
H22 H -0.346818 0.033297 0.087489 0.067 Uiso 1 1 calc R U . . .
C23 C -0.0403(2) 0.15484(13) 0.74243(14) 0.0513(6) Uani 1 1 d . . . . .
H23 H -0.086480 0.117440 0.730488 0.062 Uiso 1 1 calc R U . . .
C24 C 0.53118(18) 0.15517(11) 0.52080(12) 0.0390(4) Uani 1 1 d . . . . .
C25 C 0.3475(3) 0.38347(14) 0.48580(19) 0.0699(8) Uani 1 1 d . . . . .
H25A H 0.367861 0.365940 0.538229 0.105 Uiso 1 1 calc R U . . .
H25B H 0.328120 0.428484 0.487346 0.105 Uiso 1 1 calc R U . . .
H25C H 0.414580 0.378735 0.464791 0.105 Uiso 1 1 calc R U . . .
C26 C -0.2319(2) 0.33714(11) 0.42499(14) 0.0465(5) Uani 1 1 d . . . . .
H26 H -0.232084 0.326409 0.373878 0.056 Uiso 1 1 calc R U . . .
C27 C -0.2304(3) 0.36892(13) 0.57421(17) 0.0639(7) Uani 1 1 d . . . . .
H27 H -0.229942 0.379932 0.625303 0.077 Uiso 1 1 calc R U . . .
C28 C -0.2509(2) -0.01218(11) 0.26598(13) 0.0431(5) Uani 1 1 d . . . . .
H28 H -0.253542 -0.047130 0.298568 0.052 Uiso 1 1 calc R U . . .
C29 C 0.1293(2) 0.35866(13) 0.45662(15) 0.0557(6) Uani 1 1 d . . . . .
H29A H 0.064899 0.335859 0.420173 0.084 Uiso 1 1 calc R U . . .
H29B H 0.111027 0.404017 0.454622 0.084 Uiso 1 1 calc R U . . .
H29C H 0.138931 0.342765 0.509062 0.084 Uiso 1 1 calc R U . . .
C30 C 0.2426(2) 0.34833(10) 0.43493(14) 0.0478(5) Uani 1 1 d . . . . .
H30 H 0.229584 0.363362 0.380612 0.057 Uiso 1 1 calc R U . . .
C31 C 0.6415(2) 0.16858(13) 0.51111(15) 0.0523(6) Uani 1 1 d . . . . .
H31 H 0.657050 0.209473 0.494384 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2718(2) 0.07302(10) 0.29570(13) 0.0432(5) Uani 1 1 d . . . . .
C33 C 0.4399(3) 0.04128(14) 0.25589(18) 0.0665(8) Uani 1 1 d . . . . .
H33 H 0.520108 0.046576 0.257497 0.080 Uiso 1 1 calc R U . . .
C34 C -0.13057(17) 0.04477(10) 0.37988(12) 0.0364(4) Uani 1 1 d . . . . .
H34 H -0.143976 0.011141 0.411275 0.044 Uiso 1 1 calc R U . . .
C35 C 0.2571(3) -0.01281(14) 0.20680(19) 0.0723(8) Uani 1 1 d . . . . .
H35 H 0.211952 -0.045106 0.175174 0.087 Uiso 1 1 calc R U . . .
C36 C 0.3896(2) 0.08056(12) 0.29947(15) 0.0529(6) Uani 1 1 d . . . . .
H36 H 0.435504 0.112356 0.331621 0.064 Uiso 1 1 calc R U . . .
C37 C 0.0154(3) 0.24935(14) 0.81887(15) 0.0605(7) Uani 1 1 d . . . . .
H37 H 0.006552 0.276356 0.858921 0.073 Uiso 1 1 calc R U . . .
C38 C 0.04019(19) 0.16981(11) 0.70203(12) 0.0412(5) Uani 1 1 d . . . . .
C39 C 0.0929(7) 0.2684(3) 0.2555(3) 0.0555(16) Uani 0.597(13) 1 d . U P A 1
H39 H 0.175788 0.281782 0.280950 0.067 Uiso 0.597(13) 1 calc R U P A 1
C39A C 0.0271(10) 0.2586(3) 0.2333(4) 0.049(2) Uani 0.403(13) 1 d . U P A 2
H39A H -0.042743 0.237814 0.196855 0.058 Uiso 0.403(13) 1 calc R U P A 2
C40 C -0.0519(2) 0.19528(15) 0.80030(15) 0.0596(7) Uani 1 1 d . . . . .
H40 H -0.107216 0.185544 0.827625 0.072 Uiso 1 1 calc R U . . .
C41 C -0.2968(2) 0.38836(12) 0.43770(17) 0.0580(6) Uani 1 1 d . . . . .
H41 H -0.342124 0.412663 0.395288 0.070 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
Ti1 Ti3 3.3523(5) . ?
Ti1 O3 2.0338(14) . ?
Ti1 O4 2.0211(14) . ?
Ti1 O7 1.8985(14) . ?
Ti1 O8 1.7485(14) . ?
Ti1 O10 1.9537(13) . ?
Ti1 N2 2.2321(17) . ?
Ti2 Ti3 3.3299(5) . ?
Ti2 O1 1.9573(14) . ?
Ti2 O2 2.0407(15) . ?
Ti2 O10 1.9911(14) . ?
Ti2 O11 1.7711(14) . ?
Ti2 O13 1.8751(15) . ?
Ti2 N3 2.2409(17) . ?
Ti3 O5 1.8750(14) . ?
Ti3 O6 1.9033(14) . ?
Ti3 O9 1.8428(14) . ?
Ti3 O10 1.9510(13) . ?
Ti3 O12 2.0581(14) . ?
Ti3 N1 2.1567(18) . ?
O1 N1 1.368(2) . ?
O2 C6 1.262(3) . ?
O3 C6 1.265(3) . ?
O4 C4 1.272(2) . ?
O5 N2 1.387(2) . ?
O6 N3 1.379(2) . ?
O7 C16 1.335(3) . ?
O8 C39 1.444(5) . ?
O8 C39A 1.435(6) . ?
O9 C38 1.346(3) . ?
O11 C30 1.412(3) . ?
O12 C4 1.255(2) . ?
O13 C24 1.334(3) . ?
N1 C3 1.291(3) . ?
N2 C34 1.286(3) . ?
N3 C1 1.282(3) . ?
C1 H1 0.9500 . ?
C1 C12 1.447(3) . ?
C2 H2 0.9500 . ?
C2 C33 1.375(5) . ?
C2 C35 1.371(5) . ?
C3 H3 0.9500 . ?
C3 C21 1.461(3) . ?
C4 C8 1.492(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C39 1.545(10) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5A C39A 1.503(16) . ?
C6 C32 1.492(3) . ?
C7 H7 0.9500 . ?
C7 C13 1.378(4) . ?
C7 C20 1.374(3) . ?
C8 C14 1.387(3) . ?
C8 C26 1.393(3) . ?
C9 H9 0.9500 . ?
C9 C21 1.400(3) . ?
C9 C37 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C16 1.401(3) . ?
C10 C22 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C22 1.383(3) . ?
C11 C28 1.378(3) . ?
C12 C20 1.401(3) . ?
C12 C24 1.404(3) . ?
C13 H13 0.9500 . ?
C13 C31 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C27 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C27 1.378(4) . ?
C15 C41 1.386(4) . ?
C16 C18 1.404(3) . ?
C17 H17 0.9500 . ?
C17 C32 1.383(3) . ?
C17 C35 1.387(4) . ?
C18 C28 1.402(3) . ?
C18 C34 1.445(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C19 C39 1.542(7) . ?
C19 C39A 1.459(8) . ?
C20 H20 0.9500 . ?
C21 C38 1.404(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C38 1.394(3) . ?
C23 C40 1.387(4) . ?
C24 C31 1.398(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C30 1.513(4) . ?
C26 H26 0.9500 . ?
C26 C41 1.384(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.520(4) . ?
C30 H30 1.0000 . ?
C31 H31 0.9500 . ?
C32 C36 1.389(3) . ?
C33 H33 0.9500 . ?
C33 C36 1.390(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C40 1.378(4) . ?
C39 H39 1.0000 . ?
C39A H39A 1.0000 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?

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
O3 Ti1 Ti3 96.59(4) . . ?
O3 Ti1 N2 83.09(6) . . ?
O4 Ti1 Ti3 74.69(4) . . ?
O4 Ti1 O3 170.29(6) . . ?
O4 Ti1 N2 88.46(6) . . ?
O7 Ti1 Ti3 133.96(5) . . ?
O7 Ti1 O3 88.62(6) . . ?
O7 Ti1 O4 94.41(6) . . ?
O7 Ti1 O10 162.78(6) . . ?
O7 Ti1 N2 78.70(6) . . ?
O8 Ti1 Ti3 130.24(5) . . ?
O8 Ti1 O3 92.79(7) . . ?
O8 Ti1 O4 96.13(7) . . ?
O8 Ti1 O7 94.89(7) . . ?
O8 Ti1 O10 101.90(6) . . ?
O8 Ti1 N2 172.42(7) . . ?
O10 Ti1 Ti3 30.83(4) . . ?
O10 Ti1 O3 86.79(6) . . ?
O10 Ti1 O4 87.62(6) . . ?
O10 Ti1 N2 84.27(6) . . ?
N2 Ti1 Ti3 56.83(4) . . ?
O1 Ti2 Ti3 63.71(4) . . ?
O1 Ti2 O2 167.46(6) . . ?
O1 Ti2 O10 87.20(6) . . ?
O1 Ti2 N3 83.11(6) . . ?
O2 Ti2 Ti3 105.53(4) . . ?
O2 Ti2 N3 85.48(6) . . ?
O10 Ti2 Ti3 32.00(4) . . ?
O10 Ti2 O2 85.59(6) . . ?
O10 Ti2 N3 79.36(6) . . ?
O11 Ti2 Ti3 122.73(5) . . ?
O11 Ti2 O1 93.93(7) . . ?
O11 Ti2 O2 97.62(7) . . ?
O11 Ti2 O10 102.30(6) . . ?
O11 Ti2 O13 98.74(7) . . ?
O11 Ti2 N3 176.57(7) . . ?
O13 Ti2 Ti3 133.79(5) . . ?
O13 Ti2 O1 96.81(6) . . ?
O13 Ti2 O2 86.27(6) . . ?
O13 Ti2 O10 158.27(6) . . ?
O13 Ti2 N3 79.93(6) . . ?
N3 Ti2 Ti3 57.43(4) . . ?
Ti2 Ti3 Ti1 63.404(11) . . ?
O5 Ti3 Ti1 66.31(4) . . ?
O5 Ti3 Ti2 119.75(4) . . ?
O5 Ti3 O6 97.86(6) . . ?
O5 Ti3 O10 93.76(6) . . ?
O5 Ti3 O12 93.54(6) . . ?
O5 Ti3 N1 174.69(6) . . ?
O6 Ti3 Ti1 105.18(4) . . ?
O6 Ti3 Ti2 66.74(4) . . ?
O6 Ti3 O10 88.19(6) . . ?
O6 Ti3 O12 166.74(6) . . ?
O6 Ti3 N1 86.56(6) . . ?
O9 Ti3 Ti1 153.31(5) . . ?
O9 Ti3 Ti2 139.63(5) . . ?
O9 Ti3 O5 98.83(6) . . ?
O9 Ti3 O6 98.57(6) . . ?
O9 Ti3 O10 164.71(6) . . ?
O9 Ti3 O12 86.28(6) . . ?
O9 Ti3 N1 83.32(6) . . ?
O10 Ti3 Ti1 30.87(4) . . ?
O10 Ti3 Ti2 32.73(4) . . ?
O10 Ti3 O12 84.32(6) . . ?
O10 Ti3 N1 83.42(6) . . ?
O12 Ti3 Ti1 73.30(4) . . ?
O12 Ti3 Ti2 101.65(4) . . ?
O12 Ti3 N1 81.73(6) . . ?
N1 Ti3 Ti1 109.77(5) . . ?
N1 Ti3 Ti2 59.35(5) . . ?
N1 O1 Ti2 120.49(11) . . ?
C6 O2 Ti2 138.50(14) . . ?
C6 O3 Ti1 126.02(14) . . ?
C4 O4 Ti1 132.26(13) . . ?
N2 O5 Ti3 119.92(11) . . ?
N3 O6 Ti3 119.07(11) . . ?
C16 O7 Ti1 140.03(13) . . ?
C39 O8 Ti1 162.5(3) . . ?
C39A O8 Ti1 141.0(4) . . ?
C38 O9 Ti3 134.29(14) . . ?
Ti1 O10 Ti2 125.79(7) . . ?
Ti3 O10 Ti1 118.30(7) . . ?
Ti3 O10 Ti2 115.27(6) . . ?
C30 O11 Ti2 152.55(14) . . ?
C4 O12 Ti3 133.74(14) . . ?
C24 O13 Ti2 138.04(13) . . ?
O1 N1 Ti3 116.41(11) . . ?
C3 N1 Ti3 127.28(15) . . ?
C3 N1 O1 116.30(17) . . ?
O5 N2 Ti1 116.88(11) . . ?
C34 N2 Ti1 130.71(13) . . ?
C34 N2 O5 112.40(16) . . ?
O6 N3 Ti2 116.75(11) . . ?
C1 N3 Ti2 129.55(14) . . ?
C1 N3 O6 113.66(16) . . ?
N3 C1 H1 118.8 . . ?
N3 C1 C12 122.43(19) . . ?
C12 C1 H1 118.8 . . ?
C33 C2 H2 119.7 . . ?
C35 C2 H2 119.7 . . ?
C35 C2 C33 120.6(3) . . ?
N1 C3 H3 118.7 . . ?
N1 C3 C21 122.7(2) . . ?
C21 C3 H3 118.7 . . ?
O4 C4 C8 118.69(19) . . ?
O12 C4 O4 124.11(19) . . ?
O12 C4 C8 117.20(19) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C39 C5 H5A 109.5 . . ?
C39 C5 H5B 109.5 . . ?
C39 C5 H5C 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C39A C5A H5AA 109.5 . . ?
C39A C5A H5AB 109.5 . . ?
C39A C5A H5AC 109.5 . . ?
O2 C6 O3 124.98(19) . . ?
O2 C6 C32 117.5(2) . . ?
O3 C6 C32 117.50(19) . . ?
C13 C7 H7 120.6 . . ?
C20 C7 H7 120.6 . . ?
C20 C7 C13 118.9(2) . . ?
C14 C8 C4 119.5(2) . . ?
C14 C8 C26 119.8(2) . . ?
C26 C8 C4 120.6(2) . . ?
C21 C9 H9 119.8 . . ?
C37 C9 H9 119.8 . . ?
C37 C9 C21 120.3(3) . . ?
C16 C10 H10 119.7 . . ?
C22 C10 H10 119.7 . . ?
C22 C10 C16 120.5(2) . . ?
C22 C11 H11 120.3 . . ?
C28 C11 H11 120.3 . . ?
C28 C11 C22 119.4(2) . . ?
C20 C12 C1 118.4(2) . . ?
C20 C12 C24 119.5(2) . . ?
C24 C12 C1 121.95(19) . . ?
C7 C13 H13 119.3 . . ?
C7 C13 C31 121.4(2) . . ?
C31 C13 H13 119.3 . . ?
C8 C14 H14 120.0 . . ?
C27 C14 C8 120.1(2) . . ?
C27 C14 H14 120.0 . . ?
C27 C15 H15 119.8 . . ?
C27 C15 C41 120.4(2) . . ?
C41 C15 H15 119.8 . . ?
O7 C16 C10 119.3(2) . . ?
O7 C16 C18 121.93(18) . . ?
C10 C16 C18 118.7(2) . . ?
C32 C17 H17 120.2 . . ?
C32 C17 C35 119.6(3) . . ?
C35 C17 H17 120.2 . . ?
C16 C18 C34 121.28(19) . . ?
C28 C18 C16 119.52(19) . . ?
C28 C18 C34 119.16(19) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C39 C19 H19A 109.5 . . ?
C39 C19 H19B 109.5 . . ?
C39 C19 H19C 109.5 . . ?
C39A C19 H19D 109.5 . . ?
C39A C19 H19E 109.5 . . ?
C39A C19 H19F 109.5 . . ?
C7 C20 C12 121.3(2) . . ?
C7 C20 H20 119.3 . . ?
C12 C20 H20 119.3 . . ?
C9 C21 C3 118.5(2) . . ?
C9 C21 C38 118.9(2) . . ?
C38 C21 C3 122.6(2) . . ?
C10 C22 C11 120.8(2) . . ?
C10 C22 H22 119.6 . . ?
C11 C22 H22 119.6 . . ?
C38 C23 H23 120.5 . . ?
C40 C23 H23 120.5 . . ?
C40 C23 C38 119.1(3) . . ?
O13 C24 C12 122.33(19) . . ?
O13 C24 C31 119.0(2) . . ?
C31 C24 C12 118.6(2) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C25 H25A 109.5 . . ?
C30 C25 H25B 109.5 . . ?
C30 C25 H25C 109.5 . . ?
C8 C26 H26 120.1 . . ?
C41 C26 C8 119.9(2) . . ?
C41 C26 H26 120.1 . . ?
C14 C27 H27 120.0 . . ?
C15 C27 C14 120.0(3) . . ?
C15 C27 H27 120.0 . . ?
C11 C28 C18 121.0(2) . . ?
C11 C28 H28 119.5 . . ?
C18 C28 H28 119.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
O11 C30 C25 108.7(2) . . ?
O11 C30 C29 110.01(19) . . ?
O11 C30 H30 108.0 . . ?
C25 C30 C29 114.1(2) . . ?
C25 C30 H30 108.0 . . ?
C29 C30 H30 108.0 . . ?
C13 C31 C24 120.2(2) . . ?
C13 C31 H31 119.9 . . ?
C24 C31 H31 119.9 . . ?
C17 C32 C6 120.1(2) . . ?
C17 C32 C36 120.2(2) . . ?
C36 C32 C6 119.7(2) . . ?
C2 C33 H33 120.1 . . ?
C2 C33 C36 119.8(3) . . ?
C36 C33 H33 120.1 . . ?
N2 C34 C18 122.97(19) . . ?
N2 C34 H34 118.5 . . ?
C18 C34 H34 118.5 . . ?
C2 C35 C17 120.2(3) . . ?
C2 C35 H35 119.9 . . ?
C17 C35 H35 119.9 . . ?
C32 C36 C33 119.6(3) . . ?
C32 C36 H36 120.2 . . ?
C33 C36 H36 120.2 . . ?
C9 C37 H37 120.0 . . ?
C40 C37 C9 120.0(2) . . ?
C40 C37 H37 120.0 . . ?
O9 C38 C21 120.12(19) . . ?
O9 C38 C23 119.4(2) . . ?
C23 C38 C21 120.5(2) . . ?
O8 C39 C5 108.5(6) . . ?
O8 C39 C19 105.4(4) . . ?
O8 C39 H39 109.6 . . ?
C5 C39 H39 109.6 . . ?
C19 C39 C5 113.9(6) . . ?
C19 C39 H39 109.6 . . ?
O8 C39A C5A 107.3(9) . . ?
O8 C39A C19 110.3(5) . . ?
O8 C39A H39A 111.3 . . ?
C5A C39A H39A 111.3 . . ?
C19 C39A C5A 105.2(11) . . ?
C19 C39A H39A 111.3 . . ?
C23 C40 H40 119.4 . . ?
C37 C40 C23 121.2(2) . . ?
C37 C40 H40 119.4 . . ?
C15 C41 H41 120.1 . . ?
C26 C41 C15 119.8(2) . . ?
C26 C41 H41 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti3 O5 N2 1.93(11) . . . . ?
Ti1 Ti3 O9 C38 -85.7(2) . . . . ?
Ti1 O3 C6 O2 18.4(3) . . . . ?
Ti1 O3 C6 C32 -161.08(13) . . . . ?
Ti1 O4 C4 O12 -19.3(3) . . . . ?
Ti1 O4 C4 C8 161.55(14) . . . . ?
Ti1 O7 C16 C10 -159.15(18) . . . . ?
Ti1 O7 C16 C18 21.9(3) . . . . ?
Ti1 O8 C39 C5 18.5(16) . . . . ?
Ti1 O8 C39 C19 140.8(8) . . . . ?
Ti1 O8 C39A C5A -111.3(13) . . . . ?
Ti1 O8 C39A C19 134.6(5) . . . . ?
Ti1 N2 C34 C18 -4.6(3) . . . . ?
Ti2 Ti3 O5 N2 -33.61(14) . . . . ?
Ti2 Ti3 O9 C38 57.5(2) . . . . ?
Ti2 O1 N1 Ti3 2.38(17) . . . . ?
Ti2 O1 N1 C3 -178.38(14) . . . . ?
Ti2 O2 C6 O3 22.0(3) . . . . ?
Ti2 O2 C6 C32 -158.58(15) . . . . ?
Ti2 O11 C30 C25 79.5(4) . . . . ?
Ti2 O11 C30 C29 -46.1(4) . . . . ?
Ti2 O13 C24 C12 -25.7(3) . . . . ?
Ti2 O13 C24 C31 156.34(18) . . . . ?
Ti2 N3 C1 C12 2.5(3) . . . . ?
Ti3 Ti1 O7 C16 -39.7(2) . . . . ?
Ti3 Ti1 O8 C39 125.2(11) . . . . ?
Ti3 Ti1 O8 C39A -178.8(6) . . . . ?
Ti3 Ti2 O11 C30 48.6(3) . . . . ?
Ti3 Ti2 O13 C24 50.3(2) . . . . ?
Ti3 O5 N2 Ti1 -2.97(17) . . . . ?
Ti3 O5 N2 C34 176.28(13) . . . . ?
Ti3 O6 N3 Ti2 -0.70(16) . . . . ?
Ti3 O6 N3 C1 177.15(13) . . . . ?
Ti3 O9 C38 C21 -34.2(3) . . . . ?
Ti3 O9 C38 C23 145.20(18) . . . . ?
Ti3 O12 C4 O4 10.6(3) . . . . ?
Ti3 O12 C4 C8 -170.25(14) . . . . ?
Ti3 N1 C3 C21 -1.9(3) . . . . ?
O1 Ti2 O11 C30 -12.5(3) . . . . ?
O1 Ti2 O13 C24 110.1(2) . . . . ?
O1 N1 C3 C21 178.96(18) . . . . ?
O2 Ti2 O11 C30 162.6(3) . . . . ?
O2 Ti2 O13 C24 -57.7(2) . . . . ?
O2 C6 C32 C17 176.9(2) . . . . ?
O2 C6 C32 C36 -3.5(3) . . . . ?
O3 Ti1 O7 C16 58.2(2) . . . . ?
O3 Ti1 O8 C39 24.2(11) . . . . ?
O3 Ti1 O8 C39A 80.1(6) . . . . ?
O3 C6 C32 C17 -3.7(3) . . . . ?
O3 C6 C32 C36 175.9(2) . . . . ?
O4 Ti1 O7 C16 -112.6(2) . . . . ?
O4 Ti1 O8 C39 -159.6(11) . . . . ?
O4 Ti1 O8 C39A -103.7(6) . . . . ?
O4 C4 C8 C14 178.1(2) . . . . ?
O4 C4 C8 C26 -0.8(3) . . . . ?
O5 Ti3 O9 C38 -139.10(18) . . . . ?
O5 N2 C34 C18 176.26(17) . . . . ?
O6 Ti3 O5 N2 -101.26(13) . . . . ?
O6 Ti3 O9 C38 121.49(18) . . . . ?
O6 N3 C1 C12 -174.98(17) . . . . ?
O7 Ti1 O8 C39 -64.7(11) . . . . ?
O7 Ti1 O8 C39A -8.7(6) . . . . ?
O7 C16 C18 C28 179.9(2) . . . . ?
O7 C16 C18 C34 2.1(3) . . . . ?
O8 Ti1 O7 C16 150.8(2) . . . . ?
O9 Ti3 O5 N2 158.73(12) . . . . ?
O10 Ti1 O7 C16 -16.4(4) . . . . ?
O10 Ti1 O8 C39 111.5(11) . . . . ?
O10 Ti1 O8 C39A 167.4(6) . . . . ?
O10 Ti2 O11 C30 75.5(3) . . . . ?
O10 Ti2 O13 C24 10.5(3) . . . . ?
O10 Ti3 O5 N2 -12.58(13) . . . . ?
O10 Ti3 O9 C38 6.0(4) . . . . ?
O11 Ti2 O13 C24 -154.8(2) . . . . ?
O12 Ti3 O5 N2 71.95(13) . . . . ?
O12 Ti3 O9 C38 -46.10(18) . . . . ?
O12 C4 C8 C14 -1.1(3) . . . . ?
O12 C4 C8 C26 -179.9(2) . . . . ?
O13 Ti2 O11 C30 -110.0(3) . . . . ?
O13 C24 C31 C13 178.7(2) . . . . ?
N1 Ti3 O9 C38 36.00(18) . . . . ?
N1 C3 C21 C9 -165.4(2) . . . . ?
N1 C3 C21 C38 14.8(3) . . . . ?
N2 Ti1 O7 C16 -25.1(2) . . . . ?
N3 Ti2 O13 C24 28.4(2) . . . . ?
N3 C1 C12 C20 -173.6(2) . . . . ?
N3 C1 C12 C24 10.1(3) . . . . ?
C1 C12 C20 C7 -177.2(2) . . . . ?
C1 C12 C24 O13 -1.9(3) . . . . ?
C1 C12 C24 C31 176.0(2) . . . . ?
C2 C33 C36 C32 -1.0(4) . . . . ?
C3 C21 C38 O9 0.0(3) . . . . ?
C3 C21 C38 C23 -179.4(2) . . . . ?
C4 C8 C14 C27 -178.5(2) . . . . ?
C4 C8 C26 C41 178.3(2) . . . . ?
C6 C32 C36 C33 -179.3(2) . . . . ?
C7 C13 C31 C24 -0.2(4) . . . . ?
C8 C14 C27 C15 -0.1(4) . . . . ?
C8 C26 C41 C15 0.5(4) . . . . ?
C9 C21 C38 O9 -179.8(2) . . . . ?
C9 C21 C38 C23 0.9(3) . . . . ?
C9 C37 C40 C23 0.4(4) . . . . ?
C10 C16 C18 C28 0.9(3) . . . . ?
C10 C16 C18 C34 -176.9(2) . . . . ?
C12 C24 C31 C13 0.7(4) . . . . ?
C13 C7 C20 C12 1.3(4) . . . . ?
C14 C8 C26 C41 -0.6(4) . . . . ?
C16 C10 C22 C11 0.1(4) . . . . ?
C16 C18 C28 C11 -0.5(3) . . . . ?
C16 C18 C34 N2 -7.6(3) . . . . ?
C17 C32 C36 C33 0.3(4) . . . . ?
C20 C7 C13 C31 -0.8(5) . . . . ?
C20 C12 C24 O13 -178.15(19) . . . . ?
C20 C12 C24 C31 -0.2(3) . . . . ?
C21 C9 C37 C40 0.5(4) . . . . ?
C22 C10 C16 O7 -179.7(2) . . . . ?
C22 C10 C16 C18 -0.7(4) . . . . ?
C22 C11 C28 C18 -0.1(4) . . . . ?
C24 C12 C20 C7 -0.8(4) . . . . ?
C26 C8 C14 C27 0.4(4) . . . . ?
C27 C15 C41 C26 -0.2(5) . . . . ?
C28 C11 C22 C10 0.3(4) . . . . ?
C28 C18 C34 N2 174.6(2) . . . . ?
C32 C17 C35 C2 -0.7(5) . . . . ?
C33 C2 C35 C17 0.0(5) . . . . ?
C34 C18 C28 C11 177.3(2) . . . . ?
C35 C2 C33 C36 0.9(5) . . . . ?
C35 C17 C32 C6 -179.8(2) . . . . ?
C35 C17 C32 C36 0.6(4) . . . . ?
C37 C9 C21 C3 179.1(2) . . . . ?
C37 C9 C21 C38 -1.2(4) . . . . ?
C38 C23 C40 C37 -0.7(4) . . . . ?
C40 C23 C38 O9 -179.3(2) . . . . ?
C40 C23 C38 C21 0.0(4) . . . . ?
C41 C15 C27 C14 0.0(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_cluster-3
_database_code_depnum_ccdc_archive 'CCDC 2091422'
loop_
_audit_author_name
_audit_author_address
'Chao Wang'
;Qilu University of Technology
China
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H29 N3 O8 Ti2'
_chemical_formula_sum            'C27 H29 N3 O8 Ti2'
_chemical_formula_weight         619.33
_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 0.0181 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6916(7)
_cell_length_b                   14.6046(9)
_cell_length_c                   14.2100(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.132(5)
_cell_angle_gamma                90
_cell_volume                     2788.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    137(1)
_cell_measurement_theta_max      69.0880
_cell_measurement_theta_min      4.3720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.337
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10646
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.581
_diffrn_reflns_theta_min         4.105
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      137(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00   9.00   1.00    2.00    --    0.00  57.00 -30.00   26
  2  ω     12.00  42.00   1.00    2.00    --    0.00 -99.00  30.00   30
  3  ω    -70.00 -40.00   1.00    2.00    --    0.00 178.00-120.00   30
  4  ω     23.00  68.00   1.00    2.00    --    0.00  57.00 -30.00   45
  5  ω     87.00 118.00   1.00   10.00    --   54.63  77.00  60.00   31
  6  ω     28.00  66.00   1.00   10.00    --   54.63  77.00  60.00   38
  7  ω     75.00 115.00   1.00   10.00    --   54.63 157.00  12.00   40
  8  ω     39.00 121.00   1.00   10.00    --   54.63  57.00  30.00   82
  9  ω     18.00 105.00   1.00   10.00    --   54.63-125.00   0.00   87
 10  ω     34.00  59.00   1.00   10.00    --   54.63  57.00 120.00   25
 11  ω    122.00 176.00   1.00   10.00    --  109.26  50.00  30.00   54
 12  ω     83.00 109.00   1.00   10.00    --  109.26-111.00-180.00   26
 13  ω     88.00 171.00   1.00   10.00    --  109.26  63.00 120.00   83
 14  ω    100.00 164.00   1.00   10.00    --  109.26 111.00-150.00   64
 15  ω    108.00 174.00   1.00   10.00    --  109.26 111.00 -60.00   66
 16  ω     38.00 108.00   1.00   10.00    --  109.26-111.00 -60.00   70
 17  ω     38.00  63.00   1.00   10.00    --  109.26-111.00   0.00   25
 18  ω     60.00 110.00   1.00   10.00    --  109.26 -37.00 120.00   50
 19  ω    114.00 150.00   1.00   10.00    --  109.26 178.00-180.00   36
 20  ω     64.00  94.00   1.00   10.00    --  109.26 -63.00 -30.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193092000
_diffrn_orient_matrix_UB_12      -0.1039475000
_diffrn_orient_matrix_UB_13      -0.0065221000
_diffrn_orient_matrix_UB_21      -0.0448197000
_diffrn_orient_matrix_UB_22      0.0098056000
_diffrn_orient_matrix_UB_23      -0.1076400000
_diffrn_orient_matrix_UB_31      0.1036681000
_diffrn_orient_matrix_UB_32      -0.0148139000
_diffrn_orient_matrix_UB_33      -0.0244248000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3814
_reflns_number_total             5288
_reflns_odcompleteness_completeness 99.75
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.060
_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)+(0.0828P)²+2.0292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1901
_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.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C24(H24), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.43710(6) 0.91521(5) 0.54698(5) 0.0294(2) Uani 1 1 d . . . . .
Ti2 Ti 0.56571(6) 0.78359(6) 0.36343(6) 0.0333(2) Uani 1 1 d . . . . .
O1 O 0.4791(2) 0.96577(19) 0.42480(19) 0.0287(6) Uani 1 1 d . . . . .
O2 O 0.3179(2) 0.9635(2) 0.5327(2) 0.0368(7) Uani 1 1 d . . . . .
O3 O 0.6650(3) 0.8252(2) 0.3110(2) 0.0439(8) Uani 1 1 d . . . . .
O4 O 0.3911(2) 0.8058(2) 0.4807(2) 0.0336(7) Uani 1 1 d . . . . .
O5 O 0.4534(2) 0.8849(2) 0.6774(2) 0.0348(7) Uani 1 1 d . . . . .
O6 O 0.5980(2) 0.6586(2) 0.3787(2) 0.0394(8) Uani 1 1 d . . . . .
O7 O 0.4740(3) 0.7531(2) 0.2484(2) 0.0439(8) Uani 1 1 d . . . . .
O8 O 0.6246(2) 0.8310(2) 0.4864(2) 0.0326(7) Uani 1 1 d . . . . .
N1 N 0.5835(3) 0.8437(2) 0.5659(2) 0.0297(8) Uani 1 1 d . . . . .
N2 N 0.4444(3) 0.7421(3) 0.4400(3) 0.0334(8) Uani 1 1 d . . . . .
N3 N 0.4765(3) 0.9079(3) 0.3461(3) 0.0334(8) Uani 1 1 d . . . . .
C1 C 0.5417(4) 0.5841(3) 0.3696(3) 0.0402(11) Uani 1 1 d . . . . .
C2 C 0.4129(3) 0.6603(3) 0.4459(4) 0.0384(11) Uani 1 1 d . . . . .
H2 H 0.361695 0.650791 0.479356 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7192(5) 0.8408(5) 0.2381(4) 0.0650(17) Uani 1 1 d . . . . .
H3 H 0.784849 0.863576 0.269227 0.078 Uiso 1 1 calc R U . . .
C4 C 0.4189(3) 0.9385(3) 0.2700(3) 0.0332(10) Uani 1 1 d . . . . .
H4 H 0.388976 0.995271 0.273179 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2226(4) 1.0061(4) 0.5052(4) 0.0536(14) Uani 1 1 d . . . . .
H5 H 0.230607 1.071882 0.517992 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6110(3) 0.8147(3) 0.7356(3) 0.0323(10) Uani 1 1 d . . . . .
C7 C 0.3165(4) 0.8877(4) 0.0140(4) 0.0504(13) Uani 1 1 d . . . . .
H7 H 0.282009 0.917753 -0.039977 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4522(4) 0.5815(3) 0.4035(4) 0.0412(11) Uani 1 1 d . . . . .
C9 C 0.5622(4) 0.8084(4) 0.9160(4) 0.0510(14) Uani 1 1 d . . . . .
H9 H 0.545364 0.805834 0.976287 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6774(4) 0.7792(4) 0.8144(4) 0.0414(11) Uani 1 1 d . . . . .
H10 H 0.739095 0.757690 0.805947 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3908(4) 0.7509(4) 0.0867(3) 0.0415(11) Uani 1 1 d . . . . .
H11 H 0.405974 0.689209 0.081710 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5185(3) 0.8484(3) 0.7491(3) 0.0353(10) Uani 1 1 d . . . . .
C13 C 0.7351(7) 0.7555(7) 0.1914(6) 0.105(3) Uani 1 1 d . . . . .
H13A H 0.774907 0.715332 0.236768 0.158 Uiso 1 1 calc R U . . .
H13B H 0.768846 0.767487 0.139386 0.158 Uiso 1 1 calc R U . . .
H13C H 0.672059 0.727093 0.166932 0.158 Uiso 1 1 calc R U . . .
C14 C 0.6536(4) 0.7752(4) 0.9038(4) 0.0472(13) Uani 1 1 d . . . . .
H14 H 0.698194 0.750675 0.955293 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4227(3) 0.7976(3) 0.1738(3) 0.0360(10) Uani 1 1 d . . . . .
C16 C 0.4963(4) 0.8449(4) 0.8407(3) 0.0433(12) Uani 1 1 d . . . . .
H16 H 0.435743 0.867696 0.850776 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3376(4) 0.7960(4) 0.0098(3) 0.0453(13) Uani 1 1 d . . . . .
H17 H 0.315180 0.764161 -0.046949 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3464(4) 0.9349(4) 0.0985(3) 0.0443(12) Uani 1 1 d . . . . .
H18 H 0.332365 0.997024 0.101401 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3990(4) 0.4997(4) 0.3964(4) 0.0549(14) Uani 1 1 d . . . . .
H19 H 0.340478 0.497209 0.420407 0.066 Uiso 1 1 calc R U . . .
C20 C 0.3982(3) 0.8896(3) 0.1803(3) 0.0375(11) Uani 1 1 d . . . . .
C21 C 0.1879(4) 0.9930(5) 0.3985(4) 0.0645(17) Uani 1 1 d . . . . .
H21A H 0.232505 1.024101 0.364829 0.097 Uiso 1 1 calc R U . . .
H21B H 0.122080 1.017811 0.379368 0.097 Uiso 1 1 calc R U . . .
H21C H 0.186933 0.928902 0.383580 0.097 Uiso 1 1 calc R U . . .
C22 C 0.6386(3) 0.8130(3) 0.6419(3) 0.0339(10) Uani 1 1 d . . . . .
H22 H 0.699998 0.788049 0.637105 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6701(5) 0.9155(5) 0.1737(5) 0.080(2) Uani 1 1 d . . . . .
H23A H 0.603041 0.898005 0.146499 0.119 Uiso 1 1 calc R U . . .
H23B H 0.706440 0.925718 0.123261 0.119 Uiso 1 1 calc R U . . .
H23C H 0.669411 0.970818 0.210164 0.119 Uiso 1 1 calc R U . . .
C24 C 0.5724(4) 0.5053(4) 0.3275(4) 0.0506(13) Uani 1 1 d . . . . .
H24 H 0.631553 0.506091 0.304439 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1538(5) 0.9690(6) 0.5648(5) 0.089(3) Uani 1 1 d . . . . .
H25A H 0.134691 0.907795 0.544400 0.133 Uiso 1 1 calc R U . . .
H25B H 0.095608 1.006947 0.557643 0.133 Uiso 1 1 calc R U . . .
H25C H 0.186670 0.968183 0.630907 0.133 Uiso 1 1 calc R U . . .
C26 C 0.5163(5) 0.4264(4) 0.3198(4) 0.0614(16) Uani 1 1 d . . . . .
H26 H 0.536960 0.375093 0.290169 0.074 Uiso 1 1 calc R U . . .
C27 C 0.4300(5) 0.4228(4) 0.3554(5) 0.0644(17) Uani 1 1 d . . . . .
H27 H 0.393095 0.368992 0.351735 0.077 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
Ti1 O1 2.079(3) 3_676 ?
Ti1 O1 2.068(3) . ?
Ti1 O2 1.753(3) . ?
Ti1 O4 1.899(3) . ?
Ti1 O5 1.877(3) . ?
Ti1 N1 2.230(4) . ?
Ti2 O3 1.778(3) . ?
Ti2 O6 1.881(3) . ?
Ti2 O7 1.911(3) . ?
Ti2 O8 1.907(3) . ?
Ti2 N2 2.238(4) . ?
Ti2 N3 2.175(4) . ?
O1 N3 1.397(4) . ?
O2 C5 1.430(6) . ?
O3 C3 1.404(6) . ?
O4 N2 1.378(5) . ?
O5 C12 1.329(5) . ?
O6 C1 1.325(6) . ?
O7 C15 1.324(6) . ?
O8 N1 1.369(4) . ?
N1 C22 1.273(6) . ?
N2 C2 1.278(6) . ?
N3 C4 1.290(6) . ?
C1 C8 1.401(7) . ?
C1 C24 1.399(7) . ?
C2 H2 0.9300 . ?
C2 C8 1.450(7) . ?
C3 H3 0.9800 . ?
C3 C13 1.448(10) . ?
C3 C23 1.498(9) . ?
C4 H4 0.9300 . ?
C4 C20 1.440(6) . ?
C5 H5 0.9800 . ?
C5 C21 1.510(8) . ?
C5 C25 1.486(9) . ?
C6 C10 1.398(6) . ?
C6 C12 1.406(6) . ?
C6 C22 1.453(6) . ?
C7 H7 0.9300 . ?
C7 C17 1.373(8) . ?
C7 C18 1.376(7) . ?
C8 C19 1.393(7) . ?
C9 H9 0.9300 . ?
C9 C14 1.384(8) . ?
C9 C16 1.367(7) . ?
C10 H10 0.9300 . ?
C10 C14 1.372(7) . ?
C11 H11 0.9300 . ?
C11 C15 1.407(6) . ?
C11 C17 1.361(7) . ?
C12 C16 1.393(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C15 C20 1.392(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C20 1.405(7) . ?
C19 H19 0.9300 . ?
C19 C27 1.370(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C26 1.378(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.373(9) . ?
C27 H27 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O1 68.33(12) . 3_676 ?
O1 Ti1 N1 83.06(12) . . ?
O1 Ti1 N1 85.32(12) 3_676 . ?
O2 Ti1 O1 99.38(14) . . ?
O2 Ti1 O1 98.78(14) . 3_676 ?
O2 Ti1 O4 93.93(14) . . ?
O2 Ti1 O5 98.05(14) . . ?
O2 Ti1 N1 175.77(15) . . ?
O4 Ti1 O1 156.50(13) . 3_676 ?
O4 Ti1 O1 90.21(13) . . ?
O4 Ti1 N1 82.57(13) . . ?
O5 Ti1 O1 156.08(13) . . ?
O5 Ti1 O1 92.91(13) . 3_676 ?
O5 Ti1 O4 104.84(14) . . ?
O5 Ti1 N1 80.64(13) . . ?
O3 Ti2 O6 101.45(16) . . ?
O3 Ti2 O7 98.62(16) . . ?
O3 Ti2 O8 92.17(15) . . ?
O3 Ti2 N2 174.45(15) . . ?
O3 Ti2 N3 97.21(15) . . ?
O6 Ti2 O7 88.49(15) . . ?
O6 Ti2 O8 101.45(14) . . ?
O6 Ti2 N2 81.99(14) . . ?
O6 Ti2 N3 159.59(15) . . ?
O7 Ti2 N2 85.77(15) . . ?
O7 Ti2 N3 80.55(14) . . ?
O8 Ti2 O7 163.64(15) . . ?
O8 Ti2 N2 82.83(13) . . ?
O8 Ti2 N3 85.94(13) . . ?
N3 Ti2 N2 80.09(14) . . ?
Ti1 O1 Ti1 111.67(12) . 3_676 ?
N3 O1 Ti1 126.1(2) . 3_676 ?
N3 O1 Ti1 119.2(2) . . ?
C5 O2 Ti1 170.5(3) . . ?
C3 O3 Ti2 157.0(4) . . ?
N2 O4 Ti1 128.6(2) . . ?
C12 O5 Ti1 141.9(3) . . ?
C1 O6 Ti2 131.8(3) . . ?
C15 O7 Ti2 136.9(3) . . ?
N1 O8 Ti2 129.6(2) . . ?
O8 N1 Ti1 117.8(2) . . ?
C22 N1 Ti1 129.7(3) . . ?
C22 N1 O8 112.4(4) . . ?
O4 N2 Ti2 121.6(3) . . ?
C2 N2 Ti2 125.2(3) . . ?
C2 N2 O4 113.0(4) . . ?
O1 N3 Ti2 119.2(2) . . ?
C4 N3 Ti2 128.6(3) . . ?
C4 N3 O1 112.2(4) . . ?
O6 C1 C8 121.3(4) . . ?
O6 C1 C24 120.1(5) . . ?
C24 C1 C8 118.7(5) . . ?
N2 C2 H2 118.1 . . ?
N2 C2 C8 123.8(5) . . ?
C8 C2 H2 118.1 . . ?
O3 C3 H3 107.0 . . ?
O3 C3 C13 110.2(6) . . ?
O3 C3 C23 109.3(5) . . ?
C13 C3 H3 107.0 . . ?
C13 C3 C23 115.9(7) . . ?
C23 C3 H3 107.0 . . ?
N3 C4 H4 118.2 . . ?
N3 C4 C20 123.7(4) . . ?
C20 C4 H4 118.2 . . ?
O2 C5 H5 108.2 . . ?
O2 C5 C21 108.3(4) . . ?
O2 C5 C25 109.3(5) . . ?
C21 C5 H5 108.2 . . ?
C25 C5 H5 108.2 . . ?
C25 C5 C21 114.5(5) . . ?
C10 C6 C12 119.0(4) . . ?
C10 C6 C22 118.9(4) . . ?
C12 C6 C22 122.1(4) . . ?
C17 C7 H7 120.1 . . ?
C17 C7 C18 119.8(5) . . ?
C18 C7 H7 120.1 . . ?
C1 C8 C2 122.8(4) . . ?
C19 C8 C1 118.6(5) . . ?
C19 C8 C2 118.6(5) . . ?
C14 C9 H9 119.5 . . ?
C16 C9 H9 119.5 . . ?
C16 C9 C14 120.9(5) . . ?
C6 C10 H10 119.3 . . ?
C14 C10 C6 121.5(5) . . ?
C14 C10 H10 119.3 . . ?
C15 C11 H11 120.1 . . ?
C17 C11 H11 120.1 . . ?
C17 C11 C15 119.9(5) . . ?
O5 C12 C6 121.6(4) . . ?
O5 C12 C16 119.7(4) . . ?
C16 C12 C6 118.7(4) . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14 120.5 . . ?
C10 C14 C9 118.9(5) . . ?
C10 C14 H14 120.5 . . ?
O7 C15 C11 119.5(5) . . ?
O7 C15 C20 121.2(4) . . ?
C20 C15 C11 119.3(5) . . ?
C9 C16 C12 121.0(5) . . ?
C9 C16 H16 119.5 . . ?
C12 C16 H16 119.5 . . ?
C7 C17 H17 119.3 . . ?
C11 C17 C7 121.4(5) . . ?
C11 C17 H17 119.3 . . ?
C7 C18 H18 119.9 . . ?
C7 C18 C20 120.2(5) . . ?
C20 C18 H18 119.9 . . ?
C8 C19 H19 118.9 . . ?
C27 C19 C8 122.2(6) . . ?
C27 C19 H19 118.9 . . ?
C15 C20 C4 121.9(4) . . ?
C15 C20 C18 119.2(4) . . ?
C18 C20 C4 118.7(5) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C6 123.7(4) . . ?
N1 C22 H22 118.2 . . ?
C6 C22 H22 118.2 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C24 H24 119.6 . . ?
C26 C24 C1 120.9(6) . . ?
C26 C24 H24 119.6 . . ?
C5 C25 H25A 109.5 . . ?
C5 C25 H25B 109.5 . . ?
C5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26 119.7 . . ?
C27 C26 C24 120.6(6) . . ?
C27 C26 H26 119.7 . . ?
C19 C27 C26 119.0(6) . . ?
C19 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 O1 N3 Ti2 99.1(3) 3_676 . . . ?
Ti1 O1 N3 Ti2 -59.3(3) . . . . ?
Ti1 O1 N3 C4 121.2(3) . . . . ?
Ti1 O1 N3 C4 -80.4(4) 3_676 . . . ?
Ti1 O4 N2 Ti2 -38.5(4) . . . . ?
Ti1 O4 N2 C2 145.6(3) . . . . ?
Ti1 O5 C12 C6 -2.3(8) . . . . ?
Ti1 O5 C12 C16 176.3(4) . . . . ?
Ti1 N1 C22 C6 3.9(7) . . . . ?
Ti2 O3 C3 C13 -52.2(12) . . . . ?
Ti2 O3 C3 C23 76.3(12) . . . . ?
Ti2 O6 C1 C8 -40.9(7) . . . . ?
Ti2 O6 C1 C24 140.7(4) . . . . ?
Ti2 O7 C15 C11 156.8(4) . . . . ?
Ti2 O7 C15 C20 -24.3(7) . . . . ?
Ti2 O8 N1 Ti1 -48.8(4) . . . . ?
Ti2 O8 N1 C22 132.5(3) . . . . ?
Ti2 N2 C2 C8 0.3(7) . . . . ?
Ti2 N3 C4 C20 4.3(7) . . . . ?
O1 Ti1 O4 N2 61.8(3) . . . . ?
O1 Ti1 O4 N2 38.4(5) 3_676 . . . ?
O1 Ti1 O5 C12 -79.2(5) 3_676 . . . ?
O1 Ti1 O5 C12 -42.1(7) . . . . ?
O1 N3 C4 C20 -176.3(4) . . . . ?
O2 Ti1 O4 N2 161.2(3) . . . . ?
O2 Ti1 O5 C12 -178.5(5) . . . . ?
O3 Ti2 O6 C1 -143.1(4) . . . . ?
O4 Ti1 O5 C12 85.3(5) . . . . ?
O4 N2 C2 C8 176.0(4) . . . . ?
O5 Ti1 O4 N2 -99.4(3) . . . . ?
O5 C12 C16 C9 -179.5(5) . . . . ?
O6 Ti2 O3 C3 77.1(10) . . . . ?
O6 C1 C8 C2 3.2(7) . . . . ?
O6 C1 C8 C19 -176.6(5) . . . . ?
O6 C1 C24 C26 178.2(5) . . . . ?
O7 Ti2 O3 C3 -13.1(10) . . . . ?
O7 Ti2 O6 C1 -44.6(4) . . . . ?
O7 C15 C20 C4 -6.0(7) . . . . ?
O7 C15 C20 C18 177.9(4) . . . . ?
O8 Ti2 O3 C3 179.2(10) . . . . ?
O8 Ti2 O6 C1 122.3(4) . . . . ?
O8 N1 C22 C6 -177.6(4) . . . . ?
N1 Ti1 O4 N2 -21.2(3) . . . . ?
N1 Ti1 O5 C12 5.6(5) . . . . ?
N2 Ti2 O6 C1 41.4(4) . . . . ?
N2 C2 C8 C1 13.8(8) . . . . ?
N2 C2 C8 C19 -166.4(5) . . . . ?
N3 Ti2 O3 C3 -94.6(10) . . . . ?
N3 Ti2 O6 C1 12.6(7) . . . . ?
N3 C4 C20 C15 13.2(7) . . . . ?
N3 C4 C20 C18 -170.7(5) . . . . ?
C1 C8 C19 C27 -1.7(9) . . . . ?
C1 C24 C26 C27 -1.6(9) . . . . ?
C2 C8 C19 C27 178.5(5) . . . . ?
C6 C10 C14 C9 -0.8(8) . . . . ?
C6 C12 C16 C9 -0.9(8) . . . . ?
C7 C18 C20 C4 -173.3(5) . . . . ?
C7 C18 C20 C15 2.9(8) . . . . ?
C8 C1 C24 C26 -0.3(8) . . . . ?
C8 C19 C27 C26 -0.1(10) . . . . ?
C10 C6 C12 O5 178.4(4) . . . . ?
C10 C6 C12 C16 -0.2(7) . . . . ?
C10 C6 C22 N1 -179.9(4) . . . . ?
C11 C15 C20 C4 172.9(4) . . . . ?
C11 C15 C20 C18 -3.1(7) . . . . ?
C12 C6 C10 C14 1.0(7) . . . . ?
C12 C6 C22 N1 2.0(7) . . . . ?
C14 C9 C16 C12 1.1(9) . . . . ?
C15 C11 C17 C7 1.9(8) . . . . ?
C16 C9 C14 C10 -0.2(9) . . . . ?
C17 C7 C18 C20 -0.2(8) . . . . ?
C17 C11 C15 O7 179.8(4) . . . . ?
C17 C11 C15 C20 0.8(7) . . . . ?
C18 C7 C17 C11 -2.2(8) . . . . ?
C22 C6 C10 C14 -177.1(5) . . . . ?
C22 C6 C12 O5 -3.5(7) . . . . ?
C22 C6 C12 C16 177.9(5) . . . . ?
C24 C1 C8 C2 -178.4(5) . . . . ?
C24 C1 C8 C19 1.9(7) . . . . ?
C24 C26 C27 C19 1.8(10) . . . . ?

_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 1.780
_oxdiff_exptl_absorpt_empirical_full_min 0.479
