#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:00:16 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706774.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706774
loop_
_publ_author_name
'Xing, Tian'
'Prior, Timothy J.'
'Chen, Kai'
'Redshaw, Carl'
_publ_section_title
;
 Titanium complexes bearing oxa- and azacalix[4, 6]arenes: structural
 studies and use in the ring opening homo-/co-polymerization of cyclic
 esters.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4396
_journal_page_last               4407
_journal_paper_doi               10.1039/d1dt00189b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
;   
 C54 H59 F14 N3 O6 Ti4 [+ solvent]
;
_chemical_formula_sum            'C54 H59 F14 N3 O6 Ti4'
_chemical_formula_weight         1303.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.3810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1213(2)
_cell_length_b                   22.8130(2)
_cell_length_c                   17.0185(2)
_cell_measurement_reflns_used    28774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.168
_cell_measurement_theta_min      3.388
_cell_volume                     6113.42(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2; Mercury'
_computing_publication_material  'CIFTAB, WinGX'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55456
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.413
_diffrn_reflns_theta_min         3.938
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    5.091
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
140e per cell equates to about 6 MeCN per cell. 
Thus 1.5 per formula unit.
;
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         11386
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0637
_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)+(0.1262P)²+4.0039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9819
_reflns_number_total             11386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00189b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7706773--7706779.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706774
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
_shelx_estimated_absorpt_t_min   0.516
_shelx_estimated_absorpt_t_max   0.785
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'
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 0.56081(4) 0.29990(2) 0.69342(3) 0.03454(15) Uani 1 1 d . . . . .
Ti2 Ti 0.40633(4) 0.37327(2) 0.80807(3) 0.03776(16) Uani 1 1 d . . . . .
Ti3 Ti 0.42430(4) 0.43334(2) 0.60026(3) 0.03291(15) Uani 1 1 d . . . . .
Ti4 Ti 0.31830(4) 0.28382(3) 0.61584(4) 0.04074(16) Uani 1 1 d . . . . .
O1 O 0.54672(15) 0.54334(10) 0.78137(13) 0.0418(5) Uani 1 1 d . . . . .
H1 H 0.540754 0.510556 0.758380 0.063 Uiso 1 1 calc DR U . . .
O2 O 0.65393(15) 0.33453(10) 0.74606(13) 0.0407(5) Uani 1 1 d . . . . .
O3 O 0.60817(14) 0.27261(9) 0.61245(13) 0.0379(5) Uani 1 1 d . . . . .
O4 O 0.43733(14) 0.42774(9) 0.49638(13) 0.0354(5) Uani 1 1 d . . . . .
O5 O 0.33454(14) 0.48210(10) 0.58490(13) 0.0389(5) Uani 1 1 d D . . . .
O6 O 0.35405(14) 0.55227(10) 0.73248(14) 0.0409(5) Uani 1 1 d . . . . .
H6 H 0.342832 0.526987 0.695852 0.061 Uiso 1 1 calc DR U . . .
F1 F 0.56801(13) 0.23212(8) 0.75246(11) 0.0445(4) Uani 1 1 d . . . . .
F2 F 0.44312(12) 0.27237(8) 0.63719(11) 0.0403(4) Uani 1 1 d . . . . .
F3 F 0.50106(12) 0.33355(8) 0.77699(10) 0.0397(4) Uani 1 1 d . . . . .
F4 F 0.40501(14) 0.32043(9) 0.88487(12) 0.0479(5) Uani 1 1 d . . . . .
F5 F 0.47645(14) 0.42286(9) 0.87040(12) 0.0489(5) Uani 1 1 d . . . . .
F6 F 0.30987(13) 0.40834(9) 0.81397(12) 0.0504(5) Uani 1 1 d . . . . .
F7 F 0.50661(11) 0.48718(8) 0.63903(10) 0.0374(4) Uani 1 1 d . . . . .
F8 F 0.41210(12) 0.42282(8) 0.71473(10) 0.0382(4) Uani 1 1 d . . . . .
F9 F 0.34884(12) 0.36277(8) 0.58240(11) 0.0390(4) Uani 1 1 d . . . . .
F10 F 0.21132(14) 0.30644(10) 0.60489(13) 0.0554(5) Uani 1 1 d . . . . .
F11 F 0.30809(15) 0.21416(9) 0.65848(13) 0.0532(5) Uani 1 1 d . . . . .
F12 F 0.34211(13) 0.31906(9) 0.72549(11) 0.0442(4) Uani 1 1 d . . . . .
F13 F 0.30879(14) 0.25887(9) 0.51548(12) 0.0507(5) Uani 1 1 d . . . . .
F14 F 0.51706(11) 0.37167(7) 0.63029(10) 0.0364(4) Uani 1 1 d . . . . .
C1 C 0.5332(2) 0.62608(14) 0.8910(2) 0.0420(7) Uani 1 1 d . . . . .
H1A H 0.536674 0.650945 0.844123 0.050 Uiso 1 1 calc R U . . .
H1B H 0.536735 0.651929 0.938321 0.050 Uiso 1 1 calc R U . . .
C2 C 0.6060(2) 0.58345(14) 0.9065(2) 0.0395(7) Uani 1 1 d . . . . .
C3 C 0.6100(2) 0.53994(14) 0.84952(19) 0.0370(7) Uani 1 1 d . . . . .
C4 C 0.6708(2) 0.49575(15) 0.8650(2) 0.0396(7) Uani 1 1 d . . . . .
C5 C 0.7308(2) 0.49883(16) 0.9380(2) 0.0424(7) Uani 1 1 d . . . . .
H5 H 0.772215 0.468721 0.950651 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7318(2) 0.54404(16) 0.9922(2) 0.0426(7) Uani 1 1 d . . . . .
C7 C 0.6679(2) 0.58578(15) 0.9766(2) 0.0428(7) Uani 1 1 d . . . . .
H7 H 0.666547 0.616223 1.014416 0.051 Uiso 1 1 calc R U . . .
C8 C 0.8010(3) 0.5466(2) 1.0677(2) 0.0577(10) Uani 1 1 d . . . . .
H8A H 0.779939 0.529871 1.112728 0.087 Uiso 1 1 calc R U . . .
H8B H 0.817555 0.587551 1.079710 0.087 Uiso 1 1 calc R U . . .
H8C H 0.850320 0.524216 1.059610 0.087 Uiso 1 1 calc R U . . .
C9 C 0.6659(2) 0.44473(15) 0.8080(2) 0.0452(8) Uani 1 1 d . . . . .
H9A H 0.626424 0.415720 0.823181 0.054 Uiso 1 1 calc R U . . .
H9B H 0.639003 0.459189 0.753622 0.054 Uiso 1 1 calc DR U . . .
C10 C 0.7450(2) 0.41228(15) 0.8007(2) 0.0412(7) Uani 1 1 d . . . . .
C11 C 0.7341(2) 0.35659(15) 0.76590(19) 0.0388(7) Uani 1 1 d . . . . .
C12 C 0.8008(2) 0.32288(15) 0.75068(19) 0.0409(7) Uani 1 1 d . . . . .
C13 C 0.8823(2) 0.34670(16) 0.7705(2) 0.0445(8) Uani 1 1 d . . . . .
H13 H 0.929116 0.324436 0.761260 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8962(2) 0.40259(17) 0.8036(2) 0.0460(8) Uani 1 1 d . . . . .
C15 C 0.9837(3) 0.4289(2) 0.8222(3) 0.0651(11) Uani 1 1 d . . . . .
H15A H 0.983833 0.465083 0.791275 0.098 Uiso 1 1 calc R U . . .
H15B H 1.024146 0.400979 0.807663 0.098 Uiso 1 1 calc R U . . .
H15C H 1.000176 0.437664 0.879817 0.098 Uiso 1 1 calc R U . . .
C16 C 0.8274(2) 0.43440(16) 0.8184(2) 0.0442(8) Uani 1 1 d . . . . .
H16 H 0.837047 0.472415 0.841381 0.053 Uiso 1 1 calc R U . . .
C17 C 0.7839(2) 0.26367(15) 0.7116(2) 0.0425(7) Uani 1 1 d . . . . .
H17A H 0.737182 0.244392 0.731163 0.051 Uiso 1 1 calc R U . . .
H17B H 0.835279 0.238991 0.727540 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7601(2) 0.26777(14) 0.6202(2) 0.0392(7) Uani 1 1 d . . . . .
C19 C 0.6758(2) 0.27177(13) 0.57674(19) 0.0371(7) Uani 1 1 d . . . . .
C20 C 0.6582(2) 0.27159(14) 0.49195(19) 0.0392(7) Uani 1 1 d . . . . .
C21 C 0.7246(2) 0.26970(16) 0.4515(2) 0.0462(8) Uani 1 1 d . . . . .
H21 H 0.712268 0.269696 0.394354 0.055 Uiso 1 1 calc R U . . .
C22 C 0.8081(3) 0.26784(18) 0.4930(2) 0.0520(9) Uani 1 1 d . . . . .
C23 C 0.8240(2) 0.26627(16) 0.5768(2) 0.0471(8) Uani 1 1 d . . . . .
H23 H 0.881254 0.264058 0.605664 0.056 Uiso 1 1 calc R U . . .
C24 C 0.8796(3) 0.2663(3) 0.4486(3) 0.0704(13) Uani 1 1 d . . . . .
H24A H 0.872400 0.232395 0.412398 0.106 Uiso 1 1 calc R U . . .
H24B H 0.933930 0.263093 0.487411 0.106 Uiso 1 1 calc R U . . .
H24C H 0.878942 0.302352 0.417212 0.106 Uiso 1 1 calc R U . . .
C25 C 0.5681(2) 0.26961(14) 0.44758(19) 0.0390(7) Uani 1 1 d . . . . .
H25A H 0.536612 0.241827 0.475093 0.047 Uiso 1 1 calc R U . . .
H25B H 0.565865 0.254433 0.392674 0.047 Uiso 1 1 calc R U . . .
C26 C 0.4299(2) 0.31780(14) 0.4154(2) 0.0415(7) Uani 1 1 d . . . . .
H26A H 0.420916 0.286971 0.373513 0.050 Uiso 1 1 calc R U . . .
H26B H 0.409517 0.302040 0.462124 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3760(2) 0.36932(14) 0.3834(2) 0.0383(7) Uani 1 1 d . . . . .
C28 C 0.3154(2) 0.36218(15) 0.3120(2) 0.0436(8) Uani 1 1 d . . . . .
H28 H 0.312860 0.326098 0.283700 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2585(2) 0.40662(16) 0.2813(2) 0.0437(8) Uani 1 1 d . . . . .
C30 C 0.1909(3) 0.39696(18) 0.2058(2) 0.0521(9) Uani 1 1 d . . . . .
H30A H 0.212781 0.408970 0.158760 0.078 Uiso 1 1 calc R U . . .
H30B H 0.140605 0.420313 0.208533 0.078 Uiso 1 1 calc R U . . .
H30C H 0.175586 0.355346 0.201118 0.078 Uiso 1 1 calc R U . . .
C31 C 0.2669(2) 0.45982(15) 0.3217(2) 0.0421(7) Uani 1 1 d . . . . .
H31 H 0.229766 0.490970 0.300381 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3277(2) 0.46956(14) 0.39243(19) 0.0367(7) Uani 1 1 d . . . . .
C33 C 0.38098(19) 0.42361(13) 0.42410(16) 0.0310(6) Uani 1 1 d . . . . .
C34 C 0.3347(2) 0.52921(14) 0.43198(19) 0.0371(7) Uani 1 1 d . . . . .
H34A H 0.333790 0.560053 0.390884 0.045 Uiso 1 1 calc R U . . .
H34B H 0.389173 0.532162 0.471818 0.045 Uiso 1 1 calc R U . . .
C35 C 0.2615(2) 0.53833(14) 0.47346(19) 0.0378(7) Uani 1 1 d . . . . .
C36 C 0.1890(2) 0.56861(15) 0.4367(2) 0.0416(7) Uani 1 1 d . . . . .
H36 H 0.187712 0.587528 0.386722 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1186(2) 0.57208(16) 0.4707(2) 0.0455(8) Uani 1 1 d . . . . .
C38 C 0.0372(3) 0.6010(2) 0.4262(2) 0.0573(10) Uani 1 1 d . . . . .
H38A H 0.051125 0.633768 0.394002 0.086 Uiso 1 1 calc R U . . .
H38B H 0.005337 0.615676 0.465074 0.086 Uiso 1 1 calc R U . . .
H38C H 0.002640 0.572306 0.390658 0.086 Uiso 1 1 calc R U . . .
C39 C 0.1227(2) 0.54615(16) 0.5456(2) 0.0447(8) Uani 1 1 d . . . . .
H39 H 0.075127 0.548999 0.570111 0.054 Uiso 1 1 calc R U . . .
C40 C 0.1946(2) 0.51624(14) 0.5854(2) 0.0393(7) Uani 1 1 d . . . . .
C41 C 0.26310(19) 0.51214(13) 0.54839(19) 0.0360(7) Uani 1 1 d . . . . .
C42 C 0.1960(2) 0.48957(15) 0.6673(2) 0.0416(7) Uani 1 1 d . . . . .
H42A H 0.243915 0.461558 0.680568 0.050 Uiso 1 1 calc R U . . .
H42B H 0.142816 0.467355 0.664960 0.050 Uiso 1 1 calc R U . . .
C43 C 0.2052(2) 0.53507(15) 0.7337(2) 0.0408(7) Uani 1 1 d . . . . .
C44 C 0.1370(2) 0.55079(16) 0.7669(2) 0.0480(8) Uani 1 1 d . . . . .
H44 H 0.083346 0.533231 0.746290 0.058 Uiso 1 1 calc R U . . .
C45 C 0.1442(3) 0.59142(17) 0.8293(3) 0.0523(9) Uani 1 1 d . . . . .
C46 C 0.0687(3) 0.6069(2) 0.8645(3) 0.0706(12) Uani 1 1 d . . . . .
H46A H 0.088544 0.623256 0.918534 0.106 Uiso 1 1 calc R U . . .
H46B H 0.034979 0.571633 0.867683 0.106 Uiso 1 1 calc R U . . .
H46C H 0.033621 0.636030 0.830133 0.106 Uiso 1 1 calc R U . . .
C47 C 0.2229(2) 0.61641(16) 0.8585(2) 0.0482(8) Uani 1 1 d . . . . .
H47 H 0.229736 0.642833 0.902528 0.058 Uiso 1 1 calc R U . . .
C48 C 0.2923(2) 0.60376(14) 0.8247(2) 0.0414(7) Uani 1 1 d . . . . .
C49 C 0.2827(2) 0.56300(14) 0.7625(2) 0.0402(7) Uani 1 1 d . . . . .
C50 C 0.3750(2) 0.63460(14) 0.8533(2) 0.0439(8) Uani 1 1 d . . . . .
H50A H 0.371765 0.658446 0.901120 0.053 Uiso 1 1 calc R U . . .
H50B H 0.384716 0.661635 0.810622 0.053 Uiso 1 1 calc R U . . .
C51 C 0.4399(3) 0.55365(17) 0.9417(2) 0.0509(9) Uani 1 1 d . . . . .
H51A H 0.443589 0.576622 0.990959 0.076 Uiso 1 1 calc R U . . .
H51B H 0.485511 0.524409 0.950083 0.076 Uiso 1 1 calc DR U . . .
H51C H 0.384803 0.533782 0.928163 0.076 Uiso 1 1 calc R U . . .
C52 C 0.5583(2) 0.36970(15) 0.3870(2) 0.0425(7) Uani 1 1 d . . . . .
H52A H 0.543130 0.355125 0.331647 0.064 Uiso 1 1 calc R U . . .
H52B H 0.620266 0.371758 0.404338 0.064 Uiso 1 1 calc R U . . .
H52C H 0.534064 0.408857 0.389674 0.064 Uiso 1 1 calc R U . . .
C53 C 0.1515(3) 0.3804(2) 0.4467(3) 0.0676(12) Uani 1 1 d . . . . .
H53A H 0.209606 0.380584 0.437952 0.101 Uiso 1 1 calc R U . . .
H53B H 0.127962 0.340698 0.438032 0.101 Uiso 1 1 calc R U . . .
H53C H 0.151975 0.392703 0.501979 0.101 Uiso 1 1 calc R U . . .
C54 C 0.1000(3) 0.4201(2) 0.3913(3) 0.0679(12) Uani 1 1 d . . . . .
N1 N 0.44886(18) 0.59337(12) 0.87452(16) 0.0390(6) Uani 1 1 d . . . . .
H1C H 0.447806 0.568088 0.826317 0.047 Uiso 1 1 calc R U . . .
N2 N 0.52387(17) 0.32896(11) 0.44129(16) 0.0374(6) Uani 1 1 d . . . . .
H2 H 0.534942 0.346776 0.496236 0.045 Uiso 1 1 calc R U . . .
N3 N 0.0595(3) 0.4527(2) 0.3484(3) 0.0890(14) Uani 1 1 d . . . . .
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'
F F 0.0727 0.0534 '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'
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 O3 95.06(11) . . ?
O2 Ti1 F1 98.77(10) . . ?
O3 Ti1 F1 97.96(9) . . ?
O2 Ti1 F14 94.01(9) . . ?
O3 Ti1 F14 91.73(9) . . ?
F1 Ti1 F14 163.17(9) . . ?
O2 Ti1 F3 87.41(10) . . ?
O3 Ti1 F3 175.51(9) . . ?
F1 Ti1 F3 85.34(8) . . ?
F14 Ti1 F3 84.34(8) . . ?
O2 Ti1 F2 170.27(10) . . ?
O3 Ti1 F2 92.21(9) . . ?
F1 Ti1 F2 86.58(9) . . ?
F14 Ti1 F2 79.30(8) . . ?
F3 Ti1 F2 84.93(8) . . ?
F6 Ti2 F5 97.60(10) . . ?
F6 Ti2 F4 96.63(10) . . ?
F5 Ti2 F4 95.67(10) . . ?
F6 Ti2 F3 167.61(9) . . ?
F5 Ti2 F3 91.30(9) . . ?
F4 Ti2 F3 91.02(9) . . ?
F6 Ti2 F8 88.87(9) . . ?
F5 Ti2 F8 88.97(9) . . ?
F4 Ti2 F8 172.26(9) . . ?
F3 Ti2 F8 82.66(8) . . ?
F6 Ti2 F12 89.47(10) . . ?
F5 Ti2 F12 169.90(10) . . ?
F4 Ti2 F12 90.65(9) . . ?
F3 Ti2 F12 80.69(8) . . ?
F8 Ti2 F12 83.93(8) . . ?
O5 Ti3 F7 97.83(10) . . ?
O5 Ti3 O4 99.10(10) . . ?
F7 Ti3 O4 99.86(9) . . ?
O5 Ti3 F9 91.80(9) . . ?
F7 Ti3 F9 165.39(8) . . ?
O4 Ti3 F9 89.37(9) . . ?
O5 Ti3 F8 88.39(9) . . ?
F7 Ti3 F8 86.83(8) . . ?
O4 Ti3 F8 169.11(9) . . ?
F9 Ti3 F8 82.46(8) . . ?
O5 Ti3 F14 171.02(9) . . ?
F7 Ti3 F14 86.35(8) . . ?
O4 Ti3 F14 87.94(9) . . ?
F9 Ti3 F14 82.66(7) . . ?
F8 Ti3 F14 83.90(7) . . ?
F11 Ti4 F10 97.51(11) . . ?
F11 Ti4 F13 96.32(10) . . ?
F10 Ti4 F13 96.37(11) . . ?
F11 Ti4 F9 169.87(10) . . ?
F10 Ti4 F9 90.07(10) . . ?
F13 Ti4 F9 89.47(9) . . ?
F11 Ti4 F2 89.22(10) . . ?
F10 Ti4 F2 169.76(9) . . ?
F13 Ti4 F2 90.51(9) . . ?
F9 Ti4 F2 82.40(8) . . ?
F11 Ti4 F12 89.68(9) . . ?
F10 Ti4 F12 88.21(10) . . ?
F13 Ti4 F12 171.90(9) . . ?
F9 Ti4 F12 83.83(8) . . ?
F2 Ti4 F12 84.11(8) . . ?
C3 O1 H1 109.5 . . ?
C11 O2 Ti1 162.3(2) . . ?
C19 O3 Ti1 148.3(2) . . ?
C33 O4 Ti3 133.1(2) . . ?
C41 O5 Ti3 161.3(2) . . ?
C49 O6 H6 109.5 . . ?
Ti4 F2 Ti1 148.56(10) . . ?
Ti2 F3 Ti1 152.19(10) . . ?
Ti2 F8 Ti3 151.71(10) . . ?
Ti4 F9 Ti3 150.16(10) . . ?
Ti2 F12 Ti4 151.61(11) . . ?
Ti1 F14 Ti3 148.73(10) . . ?
C2 C1 N1 110.4(3) . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C7 C2 C3 119.6(3) . . ?
C7 C2 C1 121.2(3) . . ?
C3 C2 C1 119.1(3) . . ?
O1 C3 C4 124.5(3) . . ?
O1 C3 C2 114.2(3) . . ?
C4 C3 C2 121.2(3) . . ?
C3 C4 C5 117.0(3) . . ?
C3 C4 C9 120.0(3) . . ?
C5 C4 C9 122.7(3) . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 C8 119.9(3) . . ?
C7 C6 C8 121.3(3) . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C4 120.3(3) . . ?
C10 C9 H9A 107.2 . . ?
C4 C9 H9A 107.2 . . ?
C10 C9 H9B 107.2 . . ?
C4 C9 H9B 107.2 . . ?
H9A C9 H9B 106.9 . . ?
C16 C10 C11 116.7(3) . . ?
C16 C10 C9 126.2(3) . . ?
C11 C10 C9 116.8(3) . . ?
O2 C11 C12 118.7(3) . . ?
O2 C11 C10 117.9(3) . . ?
C12 C11 C10 123.4(3) . . ?
C11 C12 C13 117.7(3) . . ?
C11 C12 C17 120.4(3) . . ?
C13 C12 C17 121.9(3) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C16 119.0(3) . . ?
C13 C14 C15 120.8(4) . . ?
C16 C14 C15 120.1(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 C14 122.1(3) . . ?
C10 C16 H16 118.9 . . ?
C14 C16 H16 118.9 . . ?
C12 C17 C18 112.3(3) . . ?
C12 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C12 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C23 C18 C19 117.7(3) . . ?
C23 C18 C17 119.2(3) . . ?
C19 C18 C17 123.0(3) . . ?
O3 C19 C18 123.0(3) . . ?
O3 C19 C20 117.0(3) . . ?
C18 C19 C20 119.9(3) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 C25 121.3(3) . . ?
C19 C20 C25 118.6(3) . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 117.9(4) . . ?
C21 C22 C24 120.8(4) . . ?
C23 C22 C24 121.3(4) . . ?
C18 C23 C22 123.3(3) . . ?
C18 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 N2 113.6(3) . . ?
C20 C25 H25A 108.8 . . ?
N2 C25 H25A 108.8 . . ?
C20 C25 H25B 108.8 . . ?
N2 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 N2 116.3(3) . . ?
C27 C26 H26A 108.2 . . ?
N2 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
N2 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 C33 119.0(3) . . ?
C28 C27 C26 118.0(3) . . ?
C33 C27 C26 122.9(3) . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C31 C29 C28 117.7(3) . . ?
C31 C29 C30 121.7(3) . . ?
C28 C29 C30 120.6(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 C32 122.8(3) . . ?
C29 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C33 C32 C31 118.4(3) . . ?
C33 C32 C34 121.7(3) . . ?
C31 C32 C34 119.9(3) . . ?
O4 C33 C32 122.3(3) . . ?
O4 C33 C27 117.3(3) . . ?
C32 C33 C27 120.4(3) . . ?
C32 C34 C35 109.9(3) . . ?
C32 C34 H34A 109.7 . . ?
C35 C34 H34A 109.7 . . ?
C32 C34 H34B 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C41 118.1(3) . . ?
C36 C35 C34 121.6(3) . . ?
C41 C35 C34 120.1(3) . . ?
C37 C36 C35 121.9(3) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C39 118.4(3) . . ?
C36 C37 C38 121.0(3) . . ?
C39 C37 C38 120.5(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C37 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C37 C39 H39 119.2 . . ?
C41 C40 C39 118.3(3) . . ?
C41 C40 C42 122.3(3) . . ?
C39 C40 C42 119.4(3) . . ?
O5 C41 C40 120.1(3) . . ?
O5 C41 C35 118.3(3) . . ?
C40 C41 C35 121.5(3) . . ?
C40 C42 C43 113.0(3) . . ?
C40 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C40 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C49 117.9(3) . . ?
C44 C43 C42 121.4(3) . . ?
C49 C43 C42 120.7(3) . . ?
C43 C44 C45 122.6(3) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
C47 C45 C44 117.8(4) . . ?
C47 C45 C46 121.1(4) . . ?
C44 C45 C46 121.1(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 C48 121.5(4) . . ?
C45 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C49 C48 C47 118.9(3) . . ?
C49 C48 C50 120.5(3) . . ?
C47 C48 C50 120.6(3) . . ?
O6 C49 C48 115.8(3) . . ?
O6 C49 C43 123.1(3) . . ?
C48 C49 C43 121.1(3) . . ?
C48 C50 N1 113.0(3) . . ?
C48 C50 H50A 109.0 . . ?
N1 C50 H50A 109.0 . . ?
C48 C50 H50B 109.0 . . ?
N1 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
N1 C51 H51A 109.5 . . ?
N1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52A 109.5 . . ?
N2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C54 C53 178.5(6) . . ?
C51 N1 C50 111.4(3) . . ?
C51 N1 C1 112.7(3) . . ?
C50 N1 C1 111.6(2) . . ?
C51 N1 H1C 106.9 . . ?
C50 N1 H1C 106.9 . . ?
C1 N1 H1C 106.9 . . ?
C52 N2 C26 114.0(3) . . ?
C52 N2 C25 111.4(3) . . ?
C26 N2 C25 107.3(2) . . ?
C52 N2 H2 108.0 . . ?
C26 N2 H2 108.0 . . ?
C25 N2 H2 108.0 . . ?
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 1.762(2) . ?
Ti1 O3 1.822(2) . ?
Ti1 F1 1.8342(19) . ?
Ti1 F14 2.0018(18) . ?
Ti1 F3 2.0316(19) . ?
Ti1 F2 2.0326(19) . ?
Ti2 F6 1.771(2) . ?
Ti2 F5 1.780(2) . ?
Ti2 F4 1.781(2) . ?
Ti2 F3 1.944(2) . ?
Ti2 F8 1.9680(18) . ?
Ti2 F12 1.988(2) . ?
Ti3 O5 1.799(2) . ?
Ti3 F7 1.8246(18) . ?
Ti3 O4 1.829(2) . ?
Ti3 F9 2.0014(19) . ?
Ti3 F8 2.0138(18) . ?
Ti3 F14 2.0369(18) . ?
Ti4 F11 1.769(2) . ?
Ti4 F10 1.771(2) . ?
Ti4 F13 1.776(2) . ?
Ti4 F9 1.9825(19) . ?
Ti4 F2 1.984(2) . ?
Ti4 F12 1.992(2) . ?
O1 C3 1.373(4) . ?
O1 H1 0.8400 . ?
O2 C11 1.361(4) . ?
O3 C19 1.357(4) . ?
O4 C33 1.367(3) . ?
O5 C41 1.369(4) . ?
O6 C49 1.376(4) . ?
O6 H6 0.8400 . ?
C1 C2 1.504(5) . ?
C1 N1 1.523(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.382(5) . ?
C2 C3 1.399(5) . ?
C3 C4 1.392(5) . ?
C4 C5 1.404(5) . ?
C4 C9 1.506(5) . ?
C5 C6 1.382(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(5) . ?
C6 C8 1.510(5) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.503(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C16 1.392(5) . ?
C10 C11 1.397(5) . ?
C11 C12 1.390(5) . ?
C12 C13 1.396(5) . ?
C12 C17 1.504(5) . ?
C13 C14 1.393(5) . ?
C13 H13 0.9500 . ?
C14 C16 1.393(5) . ?
C14 C15 1.502(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C17 C18 1.522(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.390(5) . ?
C18 C19 1.405(5) . ?
C19 C20 1.410(4) . ?
C20 C21 1.392(5) . ?
C20 C25 1.488(5) . ?
C21 C22 1.380(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(5) . ?
C22 C24 1.507(6) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N2 1.523(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.493(5) . ?
C26 N2 1.506(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.396(5) . ?
C27 C33 1.413(4) . ?
C28 C29 1.391(5) . ?
C28 H28 0.9500 . ?
C29 C31 1.387(5) . ?
C29 C30 1.512(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.397(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(4) . ?
C32 C34 1.512(4) . ?
C34 C35 1.513(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.386(5) . ?
C35 C41 1.404(5) . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C39 1.395(5) . ?
C37 C38 1.518(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.390(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(5) . ?
C40 C42 1.517(5) . ?
C42 C43 1.518(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.385(5) . ?
C43 C49 1.395(5) . ?
C44 C45 1.396(6) . ?
C44 H44 0.9500 . ?
C45 C47 1.382(5) . ?
C45 C46 1.509(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.394(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(5) . ?
C48 C50 1.494(5) . ?
C50 N1 1.499(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N1 1.490(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N2 1.498(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.438(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N3 1.142(7) . ?
N1 H1C 1.0000 . ?
N2 H2 1.0000 . ?
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
O3 Ti1 O2 C11 7.7(7) . . . . ?
F1 Ti1 O2 C11 106.5(7) . . . . ?
F14 Ti1 O2 C11 -84.4(7) . . . . ?
F3 Ti1 O2 C11 -168.6(7) . . . . ?
O2 Ti1 O3 C19 -7.5(4) . . . . ?
F1 Ti1 O3 C19 -107.1(4) . . . . ?
F14 Ti1 O3 C19 86.7(4) . . . . ?
F2 Ti1 O3 C19 166.1(4) . . . . ?
O5 Ti3 O4 C33 -39.7(3) . . . . ?
F7 Ti3 O4 C33 -139.4(2) . . . . ?
F9 Ti3 O4 C33 52.0(3) . . . . ?
F8 Ti3 O4 C33 93.3(5) . . . . ?
F14 Ti3 O4 C33 134.7(3) . . . . ?
F7 Ti3 O5 C41 123.2(7) . . . . ?
O4 Ti3 O5 C41 21.8(7) . . . . ?
F9 Ti3 O5 C41 -67.8(7) . . . . ?
F8 Ti3 O5 C41 -150.2(7) . . . . ?
N1 C1 C2 C7 -123.9(3) . . . . ?
N1 C1 C2 C3 54.7(4) . . . . ?
C7 C2 C3 O1 -177.9(3) . . . . ?
C1 C2 C3 O1 3.4(4) . . . . ?
C7 C2 C3 C4 5.7(5) . . . . ?
C1 C2 C3 C4 -173.0(3) . . . . ?
O1 C3 C4 C5 -179.7(3) . . . . ?
C2 C3 C4 C5 -3.7(5) . . . . ?
O1 C3 C4 C9 -4.9(5) . . . . ?
C2 C3 C4 C9 171.1(3) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C9 C4 C5 C6 -176.1(3) . . . . ?
C4 C5 C6 C7 4.5(5) . . . . ?
C4 C5 C6 C8 -176.6(4) . . . . ?
C3 C2 C7 C6 -2.5(5) . . . . ?
C1 C2 C7 C6 176.1(3) . . . . ?
C5 C6 C7 C2 -2.5(5) . . . . ?
C8 C6 C7 C2 178.7(4) . . . . ?
C3 C4 C9 C10 152.8(3) . . . . ?
C5 C4 C9 C10 -32.7(5) . . . . ?
C4 C9 C10 C16 -24.4(6) . . . . ?
C4 C9 C10 C11 162.0(3) . . . . ?
Ti1 O2 C11 C12 -43.9(8) . . . . ?
Ti1 O2 C11 C10 136.1(6) . . . . ?
C16 C10 C11 O2 -178.4(3) . . . . ?
C9 C10 C11 O2 -4.1(5) . . . . ?
C16 C10 C11 C12 1.7(5) . . . . ?
C9 C10 C11 C12 175.9(3) . . . . ?
O2 C11 C12 C13 179.2(3) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
O2 C11 C12 C17 1.2(5) . . . . ?
C10 C11 C12 C17 -178.9(3) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C17 C12 C13 C14 177.3(3) . . . . ?
C12 C13 C14 C16 1.3(5) . . . . ?
C12 C13 C14 C15 -177.9(4) . . . . ?
C11 C10 C16 C14 -1.0(5) . . . . ?
C9 C10 C16 C14 -174.6(3) . . . . ?
C13 C14 C16 C10 -0.4(5) . . . . ?
C15 C14 C16 C10 178.7(4) . . . . ?
C11 C12 C17 C18 84.9(4) . . . . ?
C13 C12 C17 C18 -93.0(4) . . . . ?
C12 C17 C18 C23 89.2(4) . . . . ?
C12 C17 C18 C19 -92.3(4) . . . . ?
Ti1 O3 C19 C18 42.7(5) . . . . ?
Ti1 O3 C19 C20 -141.0(3) . . . . ?
C23 C18 C19 O3 178.9(3) . . . . ?
C17 C18 C19 O3 0.3(5) . . . . ?
C23 C18 C19 C20 2.7(5) . . . . ?
C17 C18 C19 C20 -175.9(3) . . . . ?
O3 C19 C20 C21 -178.9(3) . . . . ?
C18 C19 C20 C21 -2.4(5) . . . . ?
O3 C19 C20 C25 -2.7(4) . . . . ?
C18 C19 C20 C25 173.7(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C25 C20 C21 C22 -175.9(3) . . . . ?
C20 C21 C22 C23 1.7(6) . . . . ?
C20 C21 C22 C24 -179.5(4) . . . . ?
C19 C18 C23 C22 -0.8(5) . . . . ?
C17 C18 C23 C22 177.9(3) . . . . ?
C21 C22 C23 C18 -1.4(6) . . . . ?
C24 C22 C23 C18 179.8(4) . . . . ?
C21 C20 C25 N2 -103.5(4) . . . . ?
C19 C20 C25 N2 80.4(4) . . . . ?
N2 C26 C27 C28 132.9(3) . . . . ?
N2 C26 C27 C33 -50.4(4) . . . . ?
C33 C27 C28 C29 -1.7(5) . . . . ?
C26 C27 C28 C29 175.2(3) . . . . ?
C27 C28 C29 C31 3.4(5) . . . . ?
C27 C28 C29 C30 -177.3(3) . . . . ?
C28 C29 C31 C32 -2.1(5) . . . . ?
C30 C29 C31 C32 178.7(3) . . . . ?
C29 C31 C32 C33 -1.0(5) . . . . ?
C29 C31 C32 C34 178.3(3) . . . . ?
Ti3 O4 C33 C32 68.0(4) . . . . ?
Ti3 O4 C33 C27 -109.4(3) . . . . ?
C31 C32 C33 O4 -174.5(3) . . . . ?
C34 C32 C33 O4 6.2(5) . . . . ?
C31 C32 C33 C27 2.9(5) . . . . ?
C34 C32 C33 C27 -176.5(3) . . . . ?
C28 C27 C33 O4 175.9(3) . . . . ?
C26 C27 C33 O4 -0.8(5) . . . . ?
C28 C27 C33 C32 -1.6(5) . . . . ?
C26 C27 C33 C32 -178.3(3) . . . . ?
C33 C32 C34 C35 -106.2(3) . . . . ?
C31 C32 C34 C35 74.5(4) . . . . ?
C32 C34 C35 C36 -96.7(3) . . . . ?
C32 C34 C35 C41 78.4(4) . . . . ?
C41 C35 C36 C37 -1.8(5) . . . . ?
C34 C35 C36 C37 173.4(3) . . . . ?
C35 C36 C37 C39 2.6(5) . . . . ?
C35 C36 C37 C38 -174.8(3) . . . . ?
C36 C37 C39 C40 -1.4(5) . . . . ?
C38 C37 C39 C40 176.0(3) . . . . ?
C37 C39 C40 C41 -0.5(5) . . . . ?
C37 C39 C40 C42 179.2(3) . . . . ?
Ti3 O5 C41 C40 134.5(6) . . . . ?
Ti3 O5 C41 C35 -45.6(8) . . . . ?
C39 C40 C41 O5 -178.8(3) . . . . ?
C42 C40 C41 O5 1.5(5) . . . . ?
C39 C40 C41 C35 1.3(5) . . . . ?
C42 C40 C41 C35 -178.4(3) . . . . ?
C36 C35 C41 O5 179.9(3) . . . . ?
C34 C35 C41 O5 4.6(4) . . . . ?
C36 C35 C41 C40 -0.2(5) . . . . ?
C34 C35 C41 C40 -175.5(3) . . . . ?
C41 C40 C42 C43 106.1(4) . . . . ?
C39 C40 C42 C43 -73.6(4) . . . . ?
C40 C42 C43 C44 105.5(4) . . . . ?
C40 C42 C43 C49 -73.6(4) . . . . ?
C49 C43 C44 C45 -2.5(6) . . . . ?
C42 C43 C44 C45 178.4(3) . . . . ?
C43 C44 C45 C47 -0.1(6) . . . . ?
C43 C44 C45 C46 -179.3(4) . . . . ?
C44 C45 C47 C48 2.8(6) . . . . ?
C46 C45 C47 C48 -178.0(4) . . . . ?
C45 C47 C48 C49 -2.8(6) . . . . ?
C45 C47 C48 C50 175.5(3) . . . . ?
C47 C48 C49 O6 -179.5(3) . . . . ?
C50 C48 C49 O6 2.2(5) . . . . ?
C47 C48 C49 C43 0.1(5) . . . . ?
C50 C48 C49 C43 -178.2(3) . . . . ?
C44 C43 C49 O6 -178.0(3) . . . . ?
C42 C43 C49 O6 1.1(5) . . . . ?
C44 C43 C49 C48 2.5(5) . . . . ?
C42 C43 C49 C48 -178.4(3) . . . . ?
C49 C48 C50 N1 -52.7(4) . . . . ?
C47 C48 C50 N1 129.0(3) . . . . ?
C48 C50 N1 C51 -61.8(4) . . . . ?
C48 C50 N1 C1 171.3(3) . . . . ?
C2 C1 N1 C51 57.7(4) . . . . ?
C2 C1 N1 C50 -176.1(3) . . . . ?
C27 C26 N2 C52 -39.6(4) . . . . ?
C27 C26 N2 C25 -163.4(3) . . . . ?
C20 C25 N2 C52 69.2(3) . . . . ?
C20 C25 N2 C26 -165.3(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.461 -0.035 821 140 ' '
2 0.181 0.637 0.036 9 1 ' '
3 0.181 0.863 0.536 9 1 ' '
4 0.334 0.641 0.050 13 1 ' '
5 0.334 0.859 0.550 14 1 ' '
6 0.678 0.141 0.451 16 1 ' '
7 0.679 0.359 0.951 17 1 ' '
8 0.833 0.137 0.466 7 0 ' '
9 0.833 0.363 0.966 7 0 ' '
