#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:00:16 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706778.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_7706778
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
;
 C52 H60 Cl4 N2 O9 Ti2, 2(C2 H3 N) [+ 3MeCN]
;
_chemical_formula_sum            'C56 H66 Cl4 N4 O9 Ti2'
_chemical_formula_weight         1176.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                111.9796(5)
_cell_angle_beta                 95.8292(5)
_cell_angle_gamma                96.1580(5)
_cell_formula_units_Z            2
_cell_length_a                   12.67497(8)
_cell_length_b                   14.54109(8)
_cell_length_c                   18.76966(10)
_cell_measurement_reflns_used    98023
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.3150
_cell_measurement_theta_min      2.5650
_cell_volume                     3151.55(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2; Mercury'
_computing_publication_material  'CIFTAB, WinGX'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            134309
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.313
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    4.142
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.67905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       plate
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
Unit cell contains 139 electrons. MeCN is 22. This 
allows for 6 unresolved MeCN molecules in the cell. 
;
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         11490
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0312
_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)+(0.0549P)²+1.2930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11030
_reflns_number_total             11490
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00189b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7706773--7706779.cif.'
_cod_database_code               7706778
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.922
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.68690(13) 0.75635(11) 0.20909(9) 0.0288(3) Uani 1 1 d . . . . .
C2 C 0.61918(13) 0.81341(12) 0.25584(9) 0.0300(3) Uani 1 1 d . . . . .
C3 C 0.56379(15) 0.87479(13) 0.22902(10) 0.0363(4) Uani 1 1 d . . . . .
H3 H 0.517168 0.913439 0.260173 0.044 Uiso 1 1 calc R U . . .
C4 C 0.57484(17) 0.88108(13) 0.15779(10) 0.0407(4) Uani 1 1 d . . . . .
C5 C 0.64021(16) 0.82108(13) 0.11167(10) 0.0381(4) Uani 1 1 d . . . . .
H5 H 0.647077 0.823642 0.062487 0.046 Uiso 1 1 calc R U . . .
C6 C 0.69610(14) 0.75718(12) 0.13535(10) 0.0319(3) Uani 1 1 d . . . . .
C7 C 0.5166(2) 0.95101(16) 0.13160(12) 0.0574(6) Uani 1 1 d . . . . .
H7A H 0.561765 1.016932 0.150073 0.086 Uiso 1 1 calc R U . . .
H7B H 0.449165 0.958156 0.153067 0.086 Uiso 1 1 calc R U . . .
H7C H 0.500946 0.923302 0.074692 0.086 Uiso 1 1 calc R U . . .
C8 C 0.76233(14) 0.68934(13) 0.08199(10) 0.0346(4) Uani 1 1 d . . . . .
H8A H 0.820706 0.675636 0.114043 0.042 Uiso 1 1 calc R U . . .
H8B H 0.796017 0.725037 0.052288 0.042 Uiso 1 1 calc R U . . .
C10 C 0.66916(14) 0.51069(12) 0.04787(9) 0.0306(3) Uani 1 1 d . . . . .
C11 C 0.69790(14) 0.58976(12) 0.02496(10) 0.0323(3) Uani 1 1 d . . . . .
C12 C 0.66643(15) 0.57330(13) -0.05288(10) 0.0355(4) Uani 1 1 d . . . . .
H12 H 0.684276 0.626511 -0.069410 0.043 Uiso 1 1 calc R U . . .
C13 C 0.61005(16) 0.48241(14) -0.10741(10) 0.0385(4) Uani 1 1 d . . . . .
C14 C 0.58507(15) 0.40455(13) -0.08264(10) 0.0354(4) Uani 1 1 d . . . . .
H14 H 0.547686 0.341519 -0.118935 0.043 Uiso 1 1 calc R U . . .
C15 C 0.61406(14) 0.41791(12) -0.00582(9) 0.0311(3) Uani 1 1 d . . . . .
C17 C 0.5760(2) 0.46776(16) -0.19078(11) 0.0531(5) Uani 1 1 d . . . . .
H17A H 0.500450 0.476021 -0.198277 0.080 Uiso 1 1 calc R U . . .
H17B H 0.584753 0.400114 -0.225256 0.080 Uiso 1 1 calc R U . . .
H17C H 0.620554 0.517630 -0.202985 0.080 Uiso 1 1 calc R U . . .
C18 C 0.58535(13) 0.33533(12) 0.02223(10) 0.0315(3) Uani 1 1 d . . . . .
H18A H 0.547819 0.274649 -0.022274 0.038 Uiso 1 1 calc R U . . .
H18B H 0.535437 0.356588 0.060508 0.038 Uiso 1 1 calc R U . . .
C19 C 0.76381(16) 0.28051(15) 0.00560(11) 0.0414(4) Uani 1 1 d . . . . .
H19A H 0.730800 0.222509 -0.041567 0.062 Uiso 1 1 calc R U . . .
H19B H 0.825189 0.262999 0.031269 0.062 Uiso 1 1 calc R U . . .
H19C H 0.788353 0.336966 -0.008284 0.062 Uiso 1 1 calc R U . . .
C20 C 0.65594(14) 0.22662(12) 0.08839(10) 0.0313(3) Uani 1 1 d . . . . .
H20A H 0.638070 0.161644 0.043115 0.038 Uiso 1 1 calc R U . . .
H20B H 0.720242 0.223338 0.121484 0.038 Uiso 1 1 calc R U . . .
C21 C 0.57165(12) 0.32337(11) 0.20382(9) 0.0258(3) Uani 1 1 d . . . . .
C22 C 0.56416(13) 0.23996(11) 0.13395(9) 0.0281(3) Uani 1 1 d . . . . .
C23 C 0.47295(13) 0.16667(12) 0.10945(10) 0.0314(3) Uani 1 1 d . . . . .
H23 H 0.466926 0.110870 0.061400 0.038 Uiso 1 1 calc R U . . .
C24 C 0.39029(13) 0.17371(12) 0.15417(10) 0.0328(3) Uani 1 1 d . . . . .
C25 C 0.40000(13) 0.25771(12) 0.22277(10) 0.0303(3) Uani 1 1 d . . . . .
H25 H 0.344166 0.263330 0.253594 0.036 Uiso 1 1 calc R U . . .
C26 C 0.48833(12) 0.33434(12) 0.24845(9) 0.0270(3) Uani 1 1 d . . . . .
C27 C 0.29361(15) 0.09234(14) 0.12918(12) 0.0437(4) Uani 1 1 d . . . . .
H27A H 0.289817 0.063285 0.168456 0.066 Uiso 1 1 calc R U . . .
H27B H 0.299929 0.039807 0.079258 0.066 Uiso 1 1 calc R U . . .
H27C H 0.228305 0.121097 0.123585 0.066 Uiso 1 1 calc R U . . .
C28 C 0.49401(12) 0.42562(12) 0.32279(9) 0.0270(3) Uani 1 1 d . . . . .
H28A H 0.420938 0.442698 0.328389 0.032 Uiso 1 1 calc R U . . .
H28B H 0.539131 0.483260 0.319273 0.032 Uiso 1 1 calc R U . . .
C29 C 0.64998(12) 0.43603(11) 0.42330(9) 0.0252(3) Uani 1 1 d . . . . .
C30 C 0.53988(12) 0.40970(11) 0.39430(9) 0.0257(3) Uani 1 1 d . . . . .
C31 C 0.47256(12) 0.36940(11) 0.43289(9) 0.0279(3) Uani 1 1 d . . . . .
H31 H 0.397902 0.351498 0.413421 0.033 Uiso 1 1 calc R U . . .
C32 C 0.51133(13) 0.35446(11) 0.49933(9) 0.0284(3) Uani 1 1 d . . . . .
C33 C 0.62055(13) 0.38299(11) 0.52734(9) 0.0281(3) Uani 1 1 d . . . . .
H33 H 0.648114 0.374186 0.572954 0.034 Uiso 1 1 calc R U . . .
C34 C 0.69112(12) 0.42412(11) 0.49075(9) 0.0267(3) Uani 1 1 d . . . . .
C35 C 0.43769(14) 0.30881(13) 0.53944(10) 0.0349(4) Uani 1 1 d . . . . .
H35A H 0.411502 0.238208 0.505994 0.052 Uiso 1 1 calc R U . . .
H35B H 0.376634 0.345332 0.549847 0.052 Uiso 1 1 calc R U . . .
H35C H 0.476972 0.313144 0.588628 0.052 Uiso 1 1 calc R U . . .
C36 C 0.80875(12) 0.45866(12) 0.52631(9) 0.0291(3) Uani 1 1 d . . . . .
H36A H 0.833188 0.410908 0.548175 0.035 Uiso 1 1 calc R U . . .
H36B H 0.851889 0.458233 0.485111 0.035 Uiso 1 1 calc R U . . .
C37 C 0.83644(12) 0.64902(12) 0.57247(9) 0.0285(3) Uani 1 1 d . . . . .
C38 C 0.82790(12) 0.56320(12) 0.58993(9) 0.0287(3) Uani 1 1 d . . . . .
C39 C 0.83710(12) 0.57776(13) 0.66851(10) 0.0316(3) Uani 1 1 d . . . . .
H39 H 0.829334 0.520404 0.681419 0.038 Uiso 1 1 calc R U . . .
C40 C 0.85707(13) 0.67233(14) 0.72848(10) 0.0338(4) Uani 1 1 d . . . . .
C41 C 0.86921(13) 0.75595(13) 0.70872(10) 0.0330(3) Uani 1 1 d . . . . .
H41 H 0.885450 0.821276 0.748819 0.040 Uiso 1 1 calc R U . . .
C42 C 0.85797(12) 0.74547(13) 0.63132(10) 0.0306(3) Uani 1 1 d . . . . .
C43 C 0.86402(15) 0.68424(16) 0.81255(10) 0.0414(4) Uani 1 1 d . . . . .
H43A H 0.796741 0.702363 0.831305 0.062 Uiso 1 1 calc R U . . .
H43B H 0.923738 0.737260 0.844148 0.062 Uiso 1 1 calc R U . . .
H43C H 0.876087 0.620813 0.816606 0.062 Uiso 1 1 calc R U . . .
C44 C 0.86402(13) 0.83590(13) 0.61002(10) 0.0325(3) Uani 1 1 d . . . . .
H44A H 0.887881 0.897393 0.657708 0.039 Uiso 1 1 calc R U . . .
H44B H 0.791497 0.839919 0.587358 0.039 Uiso 1 1 calc R U . . .
C45 C 1.05265(13) 0.82864(14) 0.58403(11) 0.0370(4) Uani 1 1 d . . . . .
H45A H 1.080191 0.891007 0.629245 0.056 Uiso 1 1 calc R U . . .
H45B H 1.098410 0.821357 0.543792 0.056 Uiso 1 1 calc R U . . .
H45C H 1.052858 0.771416 0.599614 0.056 Uiso 1 1 calc R U . . .
C46 C 0.94199(13) 0.91887(12) 0.52695(10) 0.0301(3) Uani 1 1 d . . . . .
H46A H 0.978226 0.980636 0.571023 0.036 Uiso 1 1 calc R U . . .
H46B H 0.985723 0.906795 0.484453 0.036 Uiso 1 1 calc R U . . .
C47 C 0.77061(12) 0.86533(11) 0.43169(9) 0.0265(3) Uani 1 1 d . . . . .
C48 C 0.83388(13) 0.93702(12) 0.49930(9) 0.0283(3) Uani 1 1 d . . . . .
C49 C 0.79875(13) 1.02777(12) 0.53732(10) 0.0317(3) Uani 1 1 d . . . . .
H49 H 0.841930 1.076617 0.582895 0.038 Uiso 1 1 calc R U . . .
C50 C 0.70140(14) 1.04852(12) 0.50988(10) 0.0332(3) Uani 1 1 d . . . . .
C51 C 0.63918(13) 0.97493(12) 0.44357(10) 0.0308(3) Uani 1 1 d . . . . .
H51 H 0.572025 0.987719 0.425020 0.037 Uiso 1 1 calc R U . . .
C52 C 0.67162(12) 0.88305(12) 0.40324(9) 0.0275(3) Uani 1 1 d . . . . .
C53 C 0.66494(16) 1.14758(14) 0.55148(12) 0.0462(4) Uani 1 1 d . . . . .
H53A H 0.643819 1.149798 0.600828 0.069 Uiso 1 1 calc R U . . .
H53B H 0.603445 1.154822 0.518956 0.069 Uiso 1 1 calc R U . . .
H53C H 0.723837 1.202507 0.561707 0.069 Uiso 1 1 calc R U . . .
C54 C 0.60140(13) 0.80468(12) 0.33181(9) 0.0291(3) Uani 1 1 d . . . . .
H54A H 0.525285 0.809325 0.338074 0.035 Uiso 1 1 calc R U . . .
H54B H 0.614223 0.737406 0.328688 0.035 Uiso 1 1 calc R U . . .
C61 C 0.8046(3) 0.02848(18) 0.13166(15) 0.0714(7) Uani 1 1 d . . . . .
C62 C 0.8437(3) 0.0273(2) 0.20585(15) 0.0762(8) Uani 1 1 d . . . . .
H62A H 0.906825 -0.006811 0.201545 0.114 Uiso 1 1 calc R U . . .
H62B H 0.787422 -0.008504 0.222266 0.114 Uiso 1 1 calc R U . . .
H62C H 0.863611 0.096407 0.244329 0.114 Uiso 1 1 calc R U . . .
C63 C 0.58235(16) 0.15435(14) 0.33651(12) 0.0447(4) Uani 1 1 d . . . . .
H63A H 0.625998 0.100823 0.329643 0.067 Uiso 1 1 calc R U . . .
H63B H 0.611670 0.211719 0.385074 0.067 Uiso 1 1 calc R U . . .
H63C H 0.583490 0.175441 0.292702 0.067 Uiso 1 1 calc R U . . .
C64 C 0.47244(18) 0.11740(14) 0.33962(12) 0.0469(5) Uani 1 1 d . . . . .
N1 N 0.68333(11) 0.30952(10) 0.05944(8) 0.0300(3) Uani 1 1 d . . . . .
H1 H 0.717943 0.371111 0.105441 0.036 Uiso 1 1 calc R U . . .
N2 N 0.94028(10) 0.83189(10) 0.55260(8) 0.0288(3) Uani 1 1 d . . . . .
H2 H 0.915388 0.768662 0.505454 0.035 Uiso 1 1 calc R U . . .
N3 N 0.7733(3) 0.0297(2) 0.07348(15) 0.1117(12) Uani 1 1 d . . . . .
N4 N 0.38661(17) 0.08769(16) 0.34136(14) 0.0683(6) Uani 1 1 d . . . . .
O1 O 0.74049(9) 0.69444(8) 0.23330(6) 0.0289(2) Uani 1 1 d . . . . .
O2 O 0.69453(10) 0.51472(9) 0.12147(6) 0.0356(3) Uani 1 1 d . . . . .
H2A H 0.710966 0.574950 0.152679 0.053 Uiso 1 1 calc R U . . .
O3 O 0.65962(8) 0.39483(8) 0.22606(6) 0.0269(2) Uani 1 1 d . . . . .
O4 O 0.71765(8) 0.47850(8) 0.38777(6) 0.0269(2) Uani 1 1 d . . . . .
O5 O 0.82726(9) 0.64539(8) 0.49812(6) 0.0309(2) Uani 1 1 d . . . . .
H5A H 0.795865 0.588388 0.467063 0.046 Uiso 1 1 calc R U . . .
O6 O 0.80552(9) 0.77697(8) 0.39561(6) 0.0278(2) Uani 1 1 d . . . . .
O7 O 0.80634(8) 0.57617(8) 0.30432(6) 0.0264(2) Uani 1 1 d . . . . .
Cl1 Cl 1.02695(3) 0.70042(3) 0.38631(2) 0.03356(9) Uani 1 1 d . . . . .
Cl2 Cl 0.94271(3) 0.85082(3) 0.29692(2) 0.03783(10) Uani 1 1 d . . . . .
Cl3 Cl 0.80186(3) 0.28508(3) 0.30013(2) 0.03692(10) Uani 1 1 d . . . . .
Cl4 Cl 0.89342(3) 0.40295(3) 0.19110(2) 0.03451(10) Uani 1 1 d . . . . .
Ti1 Ti 0.85639(2) 0.70025(2) 0.30807(2) 0.02653(8) Uani 1 1 d . . . . .
Ti2 Ti 0.78256(2) 0.44696(2) 0.29755(2) 0.02483(7) Uani 1 1 d . . . . .
O9 O 0.93497(9) 0.48828(9) 0.37289(7) 0.0311(2) Uani 1 1 d D . . . .
O8 O 0.93462(10) 0.62292(9) 0.21173(7) 0.0356(3) Uani 1 1 d D . . . .
H8C H 0.9257(18) 0.5568(14) 0.1994(13) 0.053 Uiso 1 1 d D U . . .
H8D H 1.0146(15) 0.6371(16) 0.1998(13) 0.053 Uiso 1 1 d D U . . .
H9A H 0.9692(18) 0.5490(14) 0.3798(13) 0.053 Uiso 1 1 d D U . . .
H9B H 0.9777(17) 0.4437(15) 0.3590(13) 0.053 Uiso 1 1 d D U . . .
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'
Cl Cl 0.3639 0.7018 '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
O1 C1 C2 119.62(14) . . ?
O1 C1 C6 119.05(15) . . ?
C2 C1 C6 121.23(15) . . ?
C3 C2 C1 118.44(15) . . ?
C3 C2 C54 120.49(16) . . ?
C1 C2 C54 120.99(14) . . ?
C2 C3 C4 121.88(17) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.23(16) . . ?
C5 C4 C7 121.20(17) . . ?
C3 C4 C7 120.57(18) . . ?
C4 C5 C6 122.08(16) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.04(16) . . ?
C5 C6 C8 120.58(15) . . ?
C1 C6 C8 121.36(14) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C11 113.79(14) . . ?
C6 C8 H8A 108.8 . . ?
C11 C8 H8A 108.8 . . ?
C6 C8 H8B 108.8 . . ?
C11 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
O2 C10 C11 124.29(15) . . ?
O2 C10 C15 114.57(14) . . ?
C11 C10 C15 121.10(15) . . ?
C12 C11 C10 117.24(15) . . ?
C12 C11 C8 121.19(14) . . ?
C10 C11 C8 121.56(14) . . ?
C13 C12 C11 123.00(15) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C14 118.00(15) . . ?
C12 C13 C17 121.57(16) . . ?
C14 C13 C17 120.43(17) . . ?
C15 C14 C13 120.87(16) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 119.75(15) . . ?
C14 C15 C18 121.50(15) . . ?
C10 C15 C18 118.74(14) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 N1 112.13(13) . . ?
C15 C18 H18A 109.2 . . ?
N1 C18 H18A 109.2 . . ?
C15 C18 H18B 109.2 . . ?
N1 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 N1 114.16(13) . . ?
C22 C20 H20A 108.7 . . ?
N1 C20 H20A 108.7 . . ?
C22 C20 H20B 108.7 . . ?
N1 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
O3 C21 C26 120.63(14) . . ?
O3 C21 C22 118.58(14) . . ?
C26 C21 C22 120.75(14) . . ?
C23 C22 C21 119.25(15) . . ?
C23 C22 C20 120.35(15) . . ?
C21 C22 C20 120.30(14) . . ?
C22 C23 C24 121.28(15) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 117.90(15) . . ?
C25 C24 C27 120.84(16) . . ?
C23 C24 C27 121.26(16) . . ?
C24 C25 C26 122.79(16) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C21 117.95(15) . . ?
C25 C26 C28 120.79(14) . . ?
C21 C26 C28 121.25(14) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 C30 112.81(12) . . ?
C26 C28 H28A 109.0 . . ?
C30 C28 H28A 109.0 . . ?
C26 C28 H28B 109.0 . . ?
C30 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
O4 C29 C34 119.21(13) . . ?
O4 C29 C30 120.01(13) . . ?
C34 C29 C30 120.70(14) . . ?
C31 C30 C29 118.77(14) . . ?
C31 C30 C28 120.15(14) . . ?
C29 C30 C28 121.08(13) . . ?
C30 C31 C32 121.98(14) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C33 C32 C31 117.79(14) . . ?
C33 C32 C35 120.92(14) . . ?
C31 C32 C35 121.29(15) . . ?
C32 C33 C34 122.26(14) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C29 118.47(14) . . ?
C33 C34 C36 119.86(14) . . ?
C29 C34 C36 121.62(14) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C34 112.05(13) . . ?
C38 C36 H36A 109.2 . . ?
C34 C36 H36A 109.2 . . ?
C38 C36 H36B 109.2 . . ?
C34 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
O5 C37 C42 115.41(14) . . ?
O5 C37 C38 123.27(15) . . ?
C42 C37 C38 121.29(14) . . ?
C39 C38 C37 117.32(15) . . ?
C39 C38 C36 121.29(14) . . ?
C37 C38 C36 121.38(14) . . ?
C40 C39 C38 122.96(15) . . ?
C40 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
C39 C40 C41 117.92(15) . . ?
C39 C40 C43 120.99(16) . . ?
C41 C40 C43 121.08(17) . . ?
C42 C41 C40 121.28(16) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C37 119.14(15) . . ?
C41 C42 C44 121.21(15) . . ?
C37 C42 C44 119.60(14) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 N2 112.27(13) . . ?
C42 C44 H44A 109.2 . . ?
N2 C44 H44A 109.2 . . ?
C42 C44 H44B 109.2 . . ?
N2 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
N2 C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 N2 115.22(13) . . ?
C48 C46 H46A 108.5 . . ?
N2 C46 H46A 108.5 . . ?
C48 C46 H46B 108.5 . . ?
N2 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
O6 C47 C52 120.50(14) . . ?
O6 C47 C48 118.64(14) . . ?
C52 C47 C48 120.82(14) . . ?
C49 C48 C47 119.32(15) . . ?
C49 C48 C46 120.40(15) . . ?
C47 C48 C46 120.13(14) . . ?
C48 C49 C50 121.34(15) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C51 C50 C49 118.02(15) . . ?
C51 C50 C53 121.35(16) . . ?
C49 C50 C53 120.63(16) . . ?
C50 C51 C52 122.58(15) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C51 C52 C47 117.90(15) . . ?
C51 C52 C54 121.02(14) . . ?
C47 C52 C54 121.07(14) . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 C2 114.89(13) . . ?
C52 C54 H54A 108.5 . . ?
C2 C54 H54A 108.5 . . ?
C52 C54 H54B 108.5 . . ?
C2 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
N3 C61 C62 179.5(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N4 C64 C63 179.3(3) . . ?
C19 N1 C18 111.86(13) . . ?
C19 N1 C20 109.09(13) . . ?
C18 N1 C20 112.90(12) . . ?
C19 N1 H1 107.6 . . ?
C18 N1 H1 107.6 . . ?
C20 N1 H1 107.6 . . ?
C45 N2 C44 112.08(13) . . ?
C45 N2 C46 108.69(12) . . ?
C44 N2 C46 112.83(12) . . ?
C45 N2 H2 107.7 . . ?
C44 N2 H2 107.7 . . ?
C46 N2 H2 107.7 . . ?
C1 O1 Ti1 140.36(10) . . ?
C10 O2 H2A 109.5 . . ?
C21 O3 Ti2 142.30(9) . . ?
C29 O4 Ti2 141.69(10) . . ?
C37 O5 H5A 109.5 . . ?
C47 O6 Ti1 144.37(10) . . ?
Ti1 O7 Ti2 168.84(6) . . ?
O7 Ti1 O6 99.11(5) . . ?
O7 Ti1 O1 92.62(5) . . ?
O6 Ti1 O1 98.13(5) . . ?
O7 Ti1 O8 85.85(5) . . ?
O6 Ti1 O8 172.84(5) . . ?
O1 Ti1 O8 86.74(5) . . ?
O7 Ti1 Cl2 170.03(4) . . ?
O6 Ti1 Cl2 90.54(4) . . ?
O1 Ti1 Cl2 88.45(3) . . ?
O8 Ti1 Cl2 84.32(4) . . ?
O7 Ti1 Cl1 89.48(3) . . ?
O6 Ti1 Cl1 91.46(4) . . ?
O1 Ti1 Cl1 169.72(4) . . ?
O8 Ti1 Cl1 83.38(4) . . ?
Cl2 Ti1 Cl1 87.776(16) . . ?
O7 Ti2 O3 101.81(5) . . ?
O7 Ti2 O4 94.58(5) . . ?
O3 Ti2 O4 97.69(5) . . ?
O7 Ti2 O9 84.30(5) . . ?
O3 Ti2 O9 171.81(5) . . ?
O4 Ti2 O9 87.15(5) . . ?
O7 Ti2 Cl3 164.74(4) . . ?
O3 Ti2 Cl3 92.11(4) . . ?
O4 Ti2 Cl3 89.66(3) . . ?
O9 Ti2 Cl3 81.27(3) . . ?
O7 Ti2 Cl4 87.69(4) . . ?
O3 Ti2 Cl4 90.37(4) . . ?
O4 Ti2 Cl4 170.98(3) . . ?
O9 Ti2 Cl4 84.39(3) . . ?
Cl3 Ti2 Cl4 85.991(16) . . ?
Ti2 O9 H9A 113.0(15) . . ?
Ti2 O9 H9B 113.9(15) . . ?
H9A O9 H9B 110(2) . . ?
Ti1 O8 H8C 112.4(15) . . ?
Ti1 O8 H8D 131.6(12) . . ?
H8C O8 H8D 101.8(17) . . ?
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
C1 O1 1.3612(19) . ?
C1 C2 1.399(2) . ?
C1 C6 1.405(2) . ?
C2 C3 1.393(2) . ?
C2 C54 1.515(2) . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 C7 1.511(2) . ?
C5 C6 1.396(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.513(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C11 1.522(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 O2 1.3641(19) . ?
C10 C11 1.397(2) . ?
C10 C15 1.400(2) . ?
C11 C12 1.397(2) . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C13 C17 1.508(2) . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 C18 1.507(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N1 1.514(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N1 1.491(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.500(2) . ?
C20 N1 1.5192(19) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O3 1.3525(18) . ?
C21 C26 1.399(2) . ?
C21 C22 1.400(2) . ?
C22 C23 1.395(2) . ?
C23 C24 1.396(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(2) . ?
C24 C27 1.509(2) . ?
C25 C26 1.396(2) . ?
C25 H25 0.9500 . ?
C26 C28 1.512(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.515(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O4 1.3684(18) . ?
C29 C34 1.398(2) . ?
C29 C30 1.402(2) . ?
C30 C31 1.390(2) . ?
C31 C32 1.395(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(2) . ?
C32 C35 1.504(2) . ?
C33 C34 1.395(2) . ?
C33 H33 0.9500 . ?
C34 C36 1.519(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.516(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O5 1.3690(19) . ?
C37 C42 1.400(2) . ?
C37 C38 1.400(2) . ?
C38 C39 1.400(2) . ?
C39 C40 1.390(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(2) . ?
C40 C43 1.514(2) . ?
C41 C42 1.393(2) . ?
C41 H41 0.9500 . ?
C42 C44 1.508(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N2 1.508(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N2 1.498(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.501(2) . ?
C46 N2 1.5114(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O6 1.3551(19) . ?
C47 C52 1.401(2) . ?
C47 C48 1.401(2) . ?
C48 C49 1.391(2) . ?
C49 C50 1.395(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.392(2) . ?
C50 C53 1.507(2) . ?
C51 C52 1.397(2) . ?
C51 H51 0.9500 . ?
C52 C54 1.512(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C61 N3 1.131(3) . ?
C61 C62 1.437(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.453(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 N4 1.135(3) . ?
N1 H1 1.0000 . ?
N2 H2 1.0000 . ?
O1 Ti1 1.8975(11) . ?
O2 H2A 0.8400 . ?
O3 Ti2 1.8341(11) . ?
O4 Ti2 1.8809(11) . ?
O5 H5A 0.8400 . ?
O6 Ti1 1.8324(11) . ?
O7 Ti1 1.8202(10) . ?
O7 Ti2 1.8245(10) . ?
Cl1 Ti1 2.4861(5) . ?
Cl2 Ti1 2.4311(5) . ?
Cl3 Ti2 2.4104(4) . ?
Cl4 Ti2 2.4863(5) . ?
Ti1 O8 2.1445(12) . ?
Ti2 O9 2.1570(11) . ?
O9 H9A 0.898(18) . ?
O9 H9B 0.871(18) . ?
O8 H8C 0.892(18) . ?
O8 H8D 1.075(17) . ?
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 -0.006 0.000 522 139 ' '
