#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:47:36 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705095.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_7705095
loop_
_publ_author_name
'Santoro, Orlando'
'Elsegood, Mark R. J.'
'Bedwell, Elizabeth V.'
'Pryce, Jake A.'
'Redshaw, Carl'
_publ_section_title
;
 INSIGHTS into the structures adopted by titanocalix[6 and 8]arenes and
 their use in the ring opening polymerization of cyclic esters.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11978
_journal_page_last               11996
_journal_paper_doi               10.1039/d0dt02130j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C100 H126 Cl4 N2 O12 Ti4, 4(C2 H3 N)'
_chemical_formula_sum            'C108 H138 Cl4 N6 O12 Ti4'
_chemical_formula_weight         2045.64
_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   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                104.2611(12)
_cell_angle_beta                 93.0977(15)
_cell_angle_gamma                98.7122(13)
_cell_formula_units_Z            1
_cell_length_a                   11.1401(2)
_cell_length_b                   15.00590(15)
_cell_length_c                   16.5752(3)
_cell_measurement_reflns_used    36082
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.33
_cell_measurement_theta_min      4.06
_cell_volume                     2642.36(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            99465
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.254
_diffrn_reflns_theta_min         3.571
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    3.900
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.546
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         19474
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1282P)²+1.7134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.1904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17743
_reflns_number_total             19474
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 8.1802° 
 around [-0.01 0.98 0.18] (reciprocal) or [0.20 0.92 0.33] (direct)
;
_cod_data_source_file            d0dt02130j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7705091--7705102.cif.'
_cod_database_code               7705095
_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. 
;
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.829
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
Ti1 Ti 0.60420(5) 0.64931(3) 0.11673(3) 0.02012(16) Uani 1 1 d . . . . .
Ti2 Ti 0.48204(5) 0.44026(3) 0.06747(3) 0.02016(16) Uani 1 1 d . . . . .
Cl1 Cl 0.61984(7) 0.39691(5) 0.15389(4) 0.0284(2) Uani 1 1 d . . . . .
O1 O 0.46440(19) 0.55936(14) 0.14734(12) 0.0213(4) Uani 1 1 d . . . . .
O2 O 0.47459(19) 0.65973(14) 0.02719(12) 0.0209(4) Uani 1 1 d . . . . .
O3 O 0.70279(19) 0.74862(14) 0.09437(13) 0.0228(4) Uani 1 1 d . . . . .
O4 O 0.69117(19) 0.65039(14) 0.21368(13) 0.0236(4) Uani 1 1 d . . . . .
O5 O 0.60664(19) 0.54055(14) 0.03542(12) 0.0215(4) Uani 1 1 d . . . . .
C1 C 0.3821(3) 0.58600(19) 0.20442(18) 0.0209(6) Uani 1 1 d . . . . .
C2 C 0.4141(3) 0.59946(19) 0.28980(18) 0.0218(6) Uani 1 1 d . . . . .
C3 C 0.3288(3) 0.6283(2) 0.34532(18) 0.0237(6) Uani 1 1 d . . . . .
H3 H 0.348978 0.636953 0.403474 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2150(3) 0.6447(2) 0.31849(19) 0.0257(6) Uani 1 1 d . . . . .
C5 C 0.1903(3) 0.6344(2) 0.23297(19) 0.0233(6) Uani 1 1 d . . . . .
H5 H 0.114842 0.647321 0.213318 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2721(3) 0.60578(19) 0.17534(18) 0.0212(6) Uani 1 1 d . . . . .
C7 C 0.1214(3) 0.6760(3) 0.3795(2) 0.0323(7) Uani 1 1 d . . . . .
C8 C 0.1406(4) 0.6481(4) 0.4610(2) 0.0510(11) Uani 1 1 d . . . . .
H8A H 0.219628 0.680950 0.490463 0.076 Uiso 1 1 calc R U . . .
H8B H 0.139165 0.580577 0.448747 0.076 Uiso 1 1 calc R U . . .
H8C H 0.075354 0.664704 0.496221 0.076 Uiso 1 1 calc R U . . .
C9 C -0.0091(4) 0.6311(3) 0.3427(3) 0.0442(9) Uani 1 1 d . . . . .
H9A H -0.066388 0.651974 0.383231 0.066 Uiso 1 1 calc R U . . .
H9B H -0.016849 0.562993 0.330013 0.066 Uiso 1 1 calc R U . . .
H9C H -0.027617 0.649465 0.291233 0.066 Uiso 1 1 calc R U . . .
C10 C 0.1312(5) 0.7817(3) 0.3959(3) 0.0582(12) Uani 1 1 d . . . . .
H10A H 0.118998 0.798080 0.342730 0.087 Uiso 1 1 calc R U . . .
H10B H 0.212242 0.812184 0.423535 0.087 Uiso 1 1 calc R U . . .
H10C H 0.068739 0.802663 0.432048 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2426(3) 0.6026(2) 0.08350(18) 0.0209(6) Uani 1 1 d . . . . .
H11A H 0.284945 0.556261 0.048069 0.025 Uiso 1 1 calc R U . . .
H11B H 0.153695 0.582408 0.068217 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3959(3) 0.72297(19) 0.03955(17) 0.0202(6) Uani 1 1 d . . . . .
C13 C 0.2816(3) 0.69772(19) 0.06669(17) 0.0204(6) Uani 1 1 d . . . . .
C14 C 0.2047(3) 0.7636(2) 0.08322(18) 0.0224(6) Uani 1 1 d . . . . .
H14 H 0.126156 0.745921 0.099726 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2384(3) 0.8548(2) 0.07651(18) 0.0223(6) Uani 1 1 d . . . . .
C16 C 0.3539(3) 0.8779(2) 0.05142(18) 0.0222(6) Uani 1 1 d . . . . .
H16 H 0.379169 0.939687 0.046946 0.027 Uiso 1 1 calc R U . . .
C17 C 0.4340(3) 0.8143(2) 0.03256(17) 0.0214(6) Uani 1 1 d . . . . .
C18 C 0.1510(3) 0.9245(2) 0.0997(2) 0.0259(6) Uani 1 1 d . . . . .
C19 C 0.1388(3) 0.9426(2) 0.1941(2) 0.0315(7) Uani 1 1 d . . . . .
H19A H 0.115230 0.883025 0.208204 0.047 Uiso 1 1 calc R U . . .
H19B H 0.076201 0.981586 0.209129 0.047 Uiso 1 1 calc R U . . .
H19C H 0.217051 0.974728 0.225237 0.047 Uiso 1 1 calc R U . . .
C20 C 0.0250(3) 0.8844(3) 0.0516(2) 0.0339(8) Uani 1 1 d . . . . .
H20A H 0.032845 0.870874 -0.008665 0.051 Uiso 1 1 calc R U . . .
H20B H -0.029815 0.929896 0.066488 0.051 Uiso 1 1 calc R U . . .
H20C H -0.008486 0.826704 0.066103 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1964(3) 1.0180(2) 0.0811(3) 0.0365(8) Uani 1 1 d . . . . .
H21A H 0.274669 1.046503 0.113936 0.055 Uiso 1 1 calc R U . . .
H21B H 0.136635 1.059516 0.096021 0.055 Uiso 1 1 calc R U . . .
H21C H 0.207016 1.007906 0.021402 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5615(3) 0.8459(2) 0.01093(18) 0.0224(6) Uani 1 1 d . . . . .
H22A H 0.557427 0.889301 -0.025042 0.027 Uiso 1 1 calc R U . . .
H22B H 0.593302 0.790989 -0.021246 0.027 Uiso 1 1 calc R U . . .
C23 C 0.7157(3) 0.8421(2) 0.12800(19) 0.0223(6) Uani 1 1 d . . . . .
C24 C 0.6491(3) 0.8942(2) 0.08853(19) 0.0231(6) Uani 1 1 d . . . . .
C25 C 0.6593(3) 0.9893(2) 0.12466(19) 0.0250(6) Uani 1 1 d . . . . .
H25 H 0.615573 1.025199 0.097645 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7320(3) 1.0341(2) 0.1998(2) 0.0273(7) Uani 1 1 d . . . . .
C27 C 0.7948(3) 0.9798(2) 0.23760(19) 0.0257(6) Uani 1 1 d . . . . .
H27 H 0.844678 1.008882 0.288364 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7875(3) 0.8835(2) 0.20375(19) 0.0238(6) Uani 1 1 d . . . . .
C29 C 0.7408(4) 1.1401(2) 0.2351(2) 0.0339(8) Uani 1 1 d . . . . .
C30 C 0.6129(4) 1.1667(3) 0.2376(3) 0.0552(11) Uani 1 1 d . . . . .
H30A H 0.566544 1.136115 0.274787 0.083 Uiso 1 1 calc R U . . .
H30B H 0.570424 1.146478 0.181112 0.083 Uiso 1 1 calc R U . . .
H30C H 0.620213 1.234540 0.258366 0.083 Uiso 1 1 calc R U . . .
C31 C 0.8115(5) 1.1905(3) 0.1777(3) 0.0512(11) Uani 1 1 d . . . . .
H31A H 0.815703 1.258021 0.199006 0.077 Uiso 1 1 calc R U . . .
H31B H 0.769630 1.169927 0.121073 0.077 Uiso 1 1 calc R U . . .
H31C H 0.894232 1.175839 0.176415 0.077 Uiso 1 1 calc R U . . .
C32 C 0.8056(5) 1.1736(3) 0.3232(3) 0.0557(12) Uani 1 1 d . . . . .
H32A H 0.760548 1.142129 0.360376 0.084 Uiso 1 1 calc R U . . .
H32B H 0.809563 1.241216 0.343572 0.084 Uiso 1 1 calc R U . . .
H32C H 0.888516 1.159174 0.322349 0.084 Uiso 1 1 calc R U . . .
C33 C 0.8541(3) 0.8255(2) 0.24887(19) 0.0251(6) Uani 1 1 d . . . . .
H33A H 0.932564 0.863664 0.276702 0.030 Uiso 1 1 calc R U . . .
H33B H 0.872718 0.771078 0.206990 0.030 Uiso 1 1 calc R U . . .
C34 C 0.7027(3) 0.7047(2) 0.29333(18) 0.0230(6) Uani 1 1 d . . . . .
C35 C 0.7822(3) 0.7907(2) 0.31405(19) 0.0233(6) Uani 1 1 d . . . . .
C36 C 0.7930(3) 0.8442(2) 0.3965(2) 0.0261(6) Uani 1 1 d . . . . .
H36 H 0.847273 0.902173 0.411788 0.031 Uiso 1 1 calc R U . . .
C37 C 0.7268(3) 0.8154(2) 0.45727(19) 0.0273(7) Uani 1 1 d . . . . .
C38 C 0.6446(3) 0.7312(2) 0.43325(19) 0.0259(6) Uani 1 1 d . . . . .
H38 H 0.597088 0.711695 0.473637 0.031 Uiso 1 1 calc R U . . .
C39 C 0.6308(3) 0.6753(2) 0.35161(18) 0.0227(6) Uani 1 1 d . . . . .
C40 C 0.7474(4) 0.8738(2) 0.5488(2) 0.0354(8) Uani 1 1 d D U . . .
C41 C 0.7403(12) 0.9773(4) 0.5523(5) 0.063(3) Uani 0.670(15) 1 d D U P A 1
H41A H 0.659468 0.981428 0.528555 0.094 Uiso 0.670(15) 1 calc R U P A 1
H41B H 0.754284 1.014560 0.610505 0.094 Uiso 0.670(15) 1 calc R U P A 1
H41C H 0.802816 1.001179 0.519880 0.094 Uiso 0.670(15) 1 calc R U P A 1
C42 C 0.8718(8) 0.8678(9) 0.5853(5) 0.079(4) Uani 0.670(15) 1 d D U P A 1
H42A H 0.933486 0.886242 0.549856 0.118 Uiso 0.670(15) 1 calc R U P A 1
H42B H 0.888695 0.909735 0.641687 0.118 Uiso 0.670(15) 1 calc R U P A 1
H42C H 0.874034 0.803604 0.588069 0.118 Uiso 0.670(15) 1 calc R U P A 1
C43 C 0.6505(9) 0.8455(6) 0.6029(4) 0.053(2) Uani 0.670(15) 1 d D U P A 1
H43A H 0.570059 0.849613 0.578515 0.080 Uiso 0.670(15) 1 calc R U P A 1
H43B H 0.652124 0.781184 0.605702 0.080 Uiso 0.670(15) 1 calc R U P A 1
H43C H 0.666785 0.887315 0.659320 0.080 Uiso 0.670(15) 1 calc R U P A 1
C41X C 0.837(2) 0.9630(11) 0.5607(8) 0.075(7) Uani 0.330(15) 1 d D U P A 2
H41D H 0.913528 0.948616 0.538667 0.112 Uiso 0.330(15) 1 calc R U P A 2
H41E H 0.802910 1.003598 0.530672 0.112 Uiso 0.330(15) 1 calc R U P A 2
H41F H 0.852200 0.994729 0.620370 0.112 Uiso 0.330(15) 1 calc R U P A 2
C42X C 0.808(2) 0.8132(11) 0.5972(8) 0.061(5) Uani 0.330(15) 1 d D U P A 2
H42D H 0.886972 0.803734 0.576378 0.091 Uiso 0.330(15) 1 calc R U P A 2
H42E H 0.820256 0.845117 0.656975 0.091 Uiso 0.330(15) 1 calc R U P A 2
H42F H 0.755019 0.752664 0.588888 0.091 Uiso 0.330(15) 1 calc R U P A 2
C43X C 0.6270(14) 0.8883(18) 0.5805(13) 0.076(6) Uani 0.330(15) 1 d D U P A 2
H43D H 0.573324 0.827858 0.570957 0.115 Uiso 0.330(15) 1 calc R U P A 2
H43E H 0.639020 0.918875 0.640538 0.115 Uiso 0.330(15) 1 calc R U P A 2
H43F H 0.589730 0.927744 0.550841 0.115 Uiso 0.330(15) 1 calc R U P A 2
C44 C 0.5375(3) 0.5854(2) 0.32444(18) 0.0233(6) Uani 1 1 d . . . . .
H44A H 0.570184 0.539754 0.281107 0.028 Uiso 1 1 calc R U . . .
H44B H 0.525728 0.558713 0.373007 0.028 Uiso 1 1 calc R U . . .
N1 N 0.5170(2) 0.75691(17) 0.19871(15) 0.0225(5) Uani 1 1 d . . . . .
C45 C 0.4947(3) 0.8176(2) 0.2470(2) 0.0282(7) Uani 1 1 d . . . . .
C46 C 0.4674(5) 0.8960(3) 0.3102(3) 0.0666(14) Uani 1 1 d . . . . .
H46A H 0.511909 0.899613 0.363894 0.100 Uiso 1 1 calc R U . . .
H46B H 0.379542 0.887334 0.315847 0.100 Uiso 1 1 calc R U . . .
H46C H 0.492272 0.953874 0.293626 0.100 Uiso 1 1 calc R U . . .
O6 O 0.3463(2) 0.37945(15) 0.09292(13) 0.0270(5) Uani 1 1 d . . . . .
C47 C 0.2222(3) 0.3566(3) 0.0985(2) 0.0404(8) Uani 1 1 d . . . . .
H47A H 0.178019 0.343023 0.042190 0.048 Uiso 1 1 calc R U . . .
H47B H 0.193305 0.410447 0.134843 0.048 Uiso 1 1 calc R U . . .
C48 C 0.1945(4) 0.2749(3) 0.1327(3) 0.0517(10) Uani 1 1 d . . . . .
H48A H 0.211360 0.219197 0.091558 0.062 Uiso 1 1 calc R U . . .
H48B H 0.106390 0.264501 0.140353 0.062 Uiso 1 1 calc R U . . .
C49 C 0.2683(5) 0.2850(4) 0.2168(4) 0.0696(15) Uani 1 1 d . . . . .
H49A H 0.243866 0.227504 0.235375 0.084 Uiso 1 1 calc R U . . .
H49B H 0.355718 0.289189 0.207461 0.084 Uiso 1 1 calc R U . . .
C50 C 0.2544(6) 0.3652(4) 0.2846(4) 0.082(2) Uani 1 1 d . . . . .
H50A H 0.282279 0.423274 0.267701 0.098 Uiso 1 1 calc R U . . .
H50B H 0.307324 0.366096 0.334784 0.098 Uiso 1 1 calc R U . . .
Cl2 Cl 0.09523(18) 0.36334(11) 0.31155(11) 0.0905(5) Uani 1 1 d . . . . .
N2 N 0.5548(4) 0.3785(3) 0.4297(3) 0.0621(10) Uani 1 1 d . . . . .
C51 C 0.6341(5) 0.4110(3) 0.4094(3) 0.0484(10) Uani 1 1 d . . . . .
C52 C 0.7463(4) 0.4580(3) 0.3811(3) 0.0541(11) Uani 1 1 d . . . . .
H52A H 0.757654 0.525341 0.406324 0.081 Uiso 1 1 calc R U . . .
H52B H 0.737368 0.445937 0.320015 0.081 Uiso 1 1 calc R U . . .
H52C H 0.817296 0.433370 0.398355 0.081 Uiso 1 1 calc R U . . .
N3 N -0.0843(3) 0.6018(3) 0.0870(2) 0.0477(8) Uani 1 1 d . . . . .
C53 C -0.0815(3) 0.5309(3) 0.0996(2) 0.0393(9) Uani 1 1 d . . . . .
C54 C -0.0726(4) 0.4398(3) 0.1142(3) 0.0491(10) Uani 1 1 d . . . . .
H54A H -0.026986 0.405733 0.071468 0.074 Uiso 1 1 calc R U . . .
H54B H -0.154716 0.404029 0.111339 0.074 Uiso 1 1 calc R U . . .
H54C H -0.030189 0.448445 0.169677 0.074 Uiso 1 1 calc R 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
O4 Ti1 O3 96.72(9) . . ?
O4 Ti1 O5 110.96(9) . . ?
O3 Ti1 O5 110.87(9) . . ?
O4 Ti1 O2 165.67(9) . . ?
O3 Ti1 O2 88.26(9) . . ?
O5 Ti1 O2 79.42(8) . . ?
O4 Ti1 O1 88.07(9) . . ?
O3 Ti1 O1 166.44(9) . . ?
O5 Ti1 O1 78.87(9) . . ?
O2 Ti1 O1 84.26(8) . . ?
O4 Ti1 N1 84.30(9) . . ?
O3 Ti1 N1 85.30(9) . . ?
O5 Ti1 N1 155.34(10) . . ?
O2 Ti1 N1 82.73(9) . . ?
O1 Ti1 N1 82.56(9) . . ?
O6 Ti2 O1 92.75(9) . . ?
O6 Ti2 O2 100.23(9) . 2_665 ?
O1 Ti2 O2 165.94(9) . 2_665 ?
O6 Ti2 O5 91.42(9) . 2_665 ?
O1 Ti2 O5 98.03(8) . 2_665 ?
O2 Ti2 O5 76.42(8) 2_665 2_665 ?
O6 Ti2 O5 162.58(9) . . ?
O1 Ti2 O5 75.69(8) . . ?
O2 Ti2 O5 90.43(8) 2_665 . ?
O5 Ti2 O5 77.63(9) 2_665 . ?
O6 Ti2 Cl1 98.25(8) . . ?
O1 Ti2 Cl1 96.44(6) . . ?
O2 Ti2 Cl1 87.09(6) 2_665 . ?
O5 Ti2 Cl1 162.17(7) 2_665 . ?
O5 Ti2 Cl1 96.00(6) . . ?
C1 O1 Ti2 134.74(17) . . ?
C1 O1 Ti1 125.01(17) . . ?
Ti2 O1 Ti1 100.06(9) . . ?
C12 O2 Ti2 138.33(17) . 2_665 ?
C12 O2 Ti1 124.92(17) . . ?
Ti2 O2 Ti1 96.67(9) 2_665 . ?
C23 O3 Ti1 131.92(19) . . ?
C34 O4 Ti1 134.30(19) . . ?
Ti1 O5 Ti2 103.85(10) . 2_665 ?
Ti1 O5 Ti2 104.75(10) . . ?
Ti2 O5 Ti2 102.37(9) 2_665 . ?
O1 C1 C6 118.5(3) . . ?
O1 C1 C2 120.0(3) . . ?
C6 C1 C2 121.4(3) . . ?
C1 C2 C3 117.9(3) . . ?
C1 C2 C44 122.9(3) . . ?
C3 C2 C44 119.2(3) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 C7 120.5(3) . . ?
C3 C4 C7 122.4(3) . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C11 119.5(3) . . ?
C1 C6 C11 121.9(3) . . ?
C8 C7 C10 110.9(4) . . ?
C8 C7 C9 106.2(3) . . ?
C10 C7 C9 108.1(3) . . ?
C8 C7 C4 112.0(3) . . ?
C10 C7 C4 108.1(3) . . ?
C9 C7 C4 111.5(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 111.4(2) . . ?
C13 C11 H11A 109.3 . . ?
C6 C11 H11A 109.3 . . ?
C13 C11 H11B 109.3 . . ?
C6 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O2 C12 C13 118.9(3) . . ?
O2 C12 C17 120.2(3) . . ?
C13 C12 C17 120.6(3) . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 C11 119.2(3) . . ?
C12 C13 C11 122.0(3) . . ?
C13 C14 C15 122.6(3) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 117.0(3) . . ?
C16 C15 C18 123.5(3) . . ?
C14 C15 C18 119.4(3) . . ?
C15 C16 C17 122.9(3) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C12 118.2(3) . . ?
C16 C17 C22 120.1(3) . . ?
C12 C17 C22 121.6(3) . . ?
C21 C18 C15 112.7(3) . . ?
C21 C18 C20 108.2(3) . . ?
C15 C18 C20 110.3(3) . . ?
C21 C18 C19 108.0(3) . . ?
C15 C18 C19 108.3(2) . . ?
C20 C18 C19 109.2(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 112.3(2) . . ?
C17 C22 H22A 109.2 . . ?
C24 C22 H22A 109.2 . . ?
C17 C22 H22B 109.2 . . ?
C24 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O3 C23 C28 119.9(3) . . ?
O3 C23 C24 118.6(3) . . ?
C28 C23 C24 121.3(3) . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 C22 121.1(3) . . ?
C23 C24 C22 120.3(3) . . ?
C24 C25 C26 122.2(3) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C27 C26 C25 117.5(3) . . ?
C27 C26 C29 123.2(3) . . ?
C25 C26 C29 119.2(3) . . ?
C26 C27 C28 122.5(3) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C23 C28 C27 118.0(3) . . ?
C23 C28 C33 121.1(3) . . ?
C27 C28 C33 121.0(3) . . ?
C32 C29 C31 109.0(3) . . ?
C32 C29 C30 108.5(4) . . ?
C31 C29 C30 108.1(4) . . ?
C32 C29 C26 111.8(3) . . ?
C31 C29 C26 109.0(3) . . ?
C30 C29 C26 110.5(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 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 113.9(3) . . ?
C28 C33 H33A 108.8 . . ?
C35 C33 H33A 108.8 . . ?
C28 C33 H33B 108.8 . . ?
C35 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
O4 C34 C39 119.0(3) . . ?
O4 C34 C35 119.2(3) . . ?
C39 C34 C35 121.7(3) . . ?
C36 C35 C34 117.8(3) . . ?
C36 C35 C33 120.6(3) . . ?
C34 C35 C33 121.6(3) . . ?
C35 C36 C37 122.2(3) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 118.3(3) . . ?
C36 C37 C40 120.4(3) . . ?
C38 C37 C40 121.3(3) . . ?
C39 C38 C37 121.6(3) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C34 118.3(3) . . ?
C38 C39 C44 121.7(3) . . ?
C34 C39 C44 120.0(3) . . ?
C43X C40 C41X 113.6(12) . . ?
C42 C40 C43 110.2(6) . . ?
C43X C40 C37 109.3(7) . . ?
C42 C40 C37 109.1(4) . . ?
C41X C40 C37 112.7(6) . . ?
C43 C40 C37 113.8(4) . . ?
C43X C40 C42X 109.5(12) . . ?
C41X C40 C42X 106.3(11) . . ?
C37 C40 C42X 105.0(6) . . ?
C42 C40 C41 109.3(6) . . ?
C43 C40 C41 104.9(5) . . ?
C37 C40 C41 109.5(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 . . ?
C40 C41X H41D 109.5 . . ?
C40 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40 C42X H42D 109.5 . . ?
C40 C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40 C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40 C43X H43D 109.5 . . ?
C40 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C2 C44 C39 113.3(2) . . ?
C2 C44 H44A 108.9 . . ?
C39 C44 H44A 108.9 . . ?
C2 C44 H44B 108.9 . . ?
C39 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C45 N1 Ti1 166.9(3) . . ?
N1 C45 C46 179.1(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 . . ?
C47 O6 Ti2 157.4(2) . . ?
O6 C47 C48 111.5(3) . . ?
O6 C47 H47A 109.3 . . ?
C48 C47 H47A 109.3 . . ?
O6 C47 H47B 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C49 113.7(4) . . ?
C47 C48 H48A 108.8 . . ?
C49 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C49 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C48 115.7(5) . . ?
C50 C49 H49A 108.4 . . ?
C48 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C48 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 Cl2 112.8(4) . . ?
C49 C50 H50A 109.0 . . ?
Cl2 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
Cl2 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
N2 C51 C52 179.5(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 C54 177.5(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
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 O4 1.826(2) . ?
Ti1 O3 1.840(2) . ?
Ti1 O5 1.848(2) . ?
Ti1 O2 2.065(2) . ?
Ti1 O1 2.071(2) . ?
Ti1 N1 2.221(3) . ?
Ti2 O6 1.771(2) . ?
Ti2 O1 1.988(2) . ?
Ti2 O2 2.022(2) 2_665 ?
Ti2 O5 2.028(2) 2_665 ?
Ti2 O5 2.077(2) . ?
Ti2 Cl1 2.3142(8) . ?
O1 C1 1.383(4) . ?
O2 C12 1.374(3) . ?
O3 C23 1.359(4) . ?
O4 C34 1.358(4) . ?
C1 C6 1.393(4) . ?
C1 C2 1.398(4) . ?
C2 C3 1.400(4) . ?
C2 C44 1.525(4) . ?
C3 C4 1.397(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(4) . ?
C4 C7 1.536(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.528(4) . ?
C7 C8 1.523(5) . ?
C7 C10 1.528(5) . ?
C7 C9 1.531(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.525(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.402(4) . ?
C12 C17 1.406(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(4) . ?
C15 C18 1.530(4) . ?
C16 C17 1.395(4) . ?
C16 H16 0.9500 . ?
C17 C22 1.519(4) . ?
C18 C21 1.529(4) . ?
C18 C20 1.535(5) . ?
C18 C19 1.538(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.524(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.400(4) . ?
C23 C24 1.401(4) . ?
C24 C25 1.389(4) . ?
C25 C26 1.404(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(5) . ?
C26 C29 1.540(4) . ?
C27 C28 1.403(4) . ?
C27 H27 0.9500 . ?
C28 C33 1.524(4) . ?
C29 C32 1.524(5) . ?
C29 C31 1.534(5) . ?
C29 C30 1.537(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.525(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.399(4) . ?
C34 C35 1.403(4) . ?
C35 C36 1.392(4) . ?
C36 C37 1.394(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(5) . ?
C37 C40 1.539(4) . ?
C38 C39 1.392(4) . ?
C38 H38 0.9500 . ?
C39 C44 1.526(4) . ?
C40 C43X 1.493(14) . ?
C40 C42 1.506(8) . ?
C40 C41X 1.506(12) . ?
C40 C43 1.517(7) . ?
C40 C42X 1.553(13) . ?
C40 C41 1.555(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
N1 C45 1.123(4) . ?
C45 C46 1.453(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O6 C47 1.387(4) . ?
C47 C48 1.471(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.543(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.464(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 Cl2 1.850(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
N2 C51 1.056(6) . ?
C51 C52 1.496(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N3 C53 1.138(6) . ?
C53 C54 1.463(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
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
O4 Ti1 O3 C23 -75.9(3) . . . . ?
O5 Ti1 O3 C23 168.6(2) . . . . ?
O2 Ti1 O3 C23 90.6(3) . . . . ?
O1 Ti1 O3 C23 34.2(5) . . . . ?
N1 Ti1 O3 C23 7.7(3) . . . . ?
O3 Ti1 O4 C34 76.3(3) . . . . ?
O5 Ti1 O4 C34 -168.3(3) . . . . ?
O2 Ti1 O4 C34 -33.4(5) . . . . ?
O1 Ti1 O4 C34 -91.0(3) . . . . ?
N1 Ti1 O4 C34 -8.3(3) . . . . ?
O4 Ti1 O5 Ti2 -175.45(9) . . . 2_665 ?
O3 Ti1 O5 Ti2 -69.18(11) . . . 2_665 ?
O2 Ti1 O5 Ti2 14.83(9) . . . 2_665 ?
O1 Ti1 O5 Ti2 100.99(10) . . . 2_665 ?
N1 Ti1 O5 Ti2 59.2(2) . . . 2_665 ?
O4 Ti1 O5 Ti2 77.51(11) . . . . ?
O3 Ti1 O5 Ti2 -176.22(8) . . . . ?
O2 Ti1 O5 Ti2 -92.21(10) . . . . ?
O1 Ti1 O5 Ti2 -6.05(8) . . . . ?
N1 Ti1 O5 Ti2 -47.9(3) . . . . ?
Ti2 O1 C1 C6 -81.4(3) . . . . ?
Ti1 O1 C1 C6 92.5(3) . . . . ?
Ti2 O1 C1 C2 103.4(3) . . . . ?
Ti1 O1 C1 C2 -82.6(3) . . . . ?
O1 C1 C2 C3 178.7(2) . . . . ?
C6 C1 C2 C3 3.7(4) . . . . ?
O1 C1 C2 C44 -0.4(4) . . . . ?
C6 C1 C2 C44 -175.4(3) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C44 C2 C3 C4 178.4(3) . . . . ?
C2 C3 C4 C5 -2.2(4) . . . . ?
C2 C3 C4 C7 179.7(3) . . . . ?
C3 C4 C5 C6 2.2(4) . . . . ?
C7 C4 C5 C6 -179.6(3) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C11 -175.7(3) . . . . ?
O1 C1 C6 C5 -178.7(2) . . . . ?
C2 C1 C6 C5 -3.7(4) . . . . ?
O1 C1 C6 C11 -2.5(4) . . . . ?
C2 C1 C6 C11 172.5(3) . . . . ?
C5 C4 C7 C8 158.1(3) . . . . ?
C3 C4 C7 C8 -23.9(5) . . . . ?
C5 C4 C7 C10 -79.5(4) . . . . ?
C3 C4 C7 C10 98.6(4) . . . . ?
C5 C4 C7 C9 39.2(4) . . . . ?
C3 C4 C7 C9 -142.8(3) . . . . ?
C5 C6 C11 C13 84.8(3) . . . . ?
C1 C6 C11 C13 -91.4(3) . . . . ?
Ti2 O2 C12 C13 93.1(3) 2_665 . . . ?
Ti1 O2 C12 C13 -91.0(3) . . . . ?
Ti2 O2 C12 C17 -92.7(3) 2_665 . . . ?
Ti1 O2 C12 C17 83.2(3) . . . . ?
O2 C12 C13 C14 176.8(2) . . . . ?
C17 C12 C13 C14 2.6(4) . . . . ?
O2 C12 C13 C11 0.5(4) . . . . ?
C17 C12 C13 C11 -173.7(2) . . . . ?
C6 C11 C13 C14 -83.1(3) . . . . ?
C6 C11 C13 C12 93.2(3) . . . . ?
C12 C13 C14 C15 -2.2(4) . . . . ?
C11 C13 C14 C15 174.2(3) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C13 C14 C15 C18 -177.1(3) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C18 C15 C16 C17 178.2(3) . . . . ?
C15 C16 C17 C12 -0.2(4) . . . . ?
C15 C16 C17 C22 -176.1(3) . . . . ?
O2 C12 C17 C16 -175.6(2) . . . . ?
C13 C12 C17 C16 -1.5(4) . . . . ?
O2 C12 C17 C22 0.3(4) . . . . ?
C13 C12 C17 C22 174.4(3) . . . . ?
C16 C15 C18 C21 7.9(4) . . . . ?
C14 C15 C18 C21 -174.6(3) . . . . ?
C16 C15 C18 C20 128.9(3) . . . . ?
C14 C15 C18 C20 -53.5(4) . . . . ?
C16 C15 C18 C19 -111.6(3) . . . . ?
C14 C15 C18 C19 66.0(3) . . . . ?
C16 C17 C22 C24 80.8(3) . . . . ?
C12 C17 C22 C24 -95.0(3) . . . . ?
Ti1 O3 C23 C28 80.8(3) . . . . ?
Ti1 O3 C23 C24 -94.8(3) . . . . ?
O3 C23 C24 C25 177.8(3) . . . . ?
C28 C23 C24 C25 2.3(4) . . . . ?
O3 C23 C24 C22 1.8(4) . . . . ?
C28 C23 C24 C22 -173.7(3) . . . . ?
C17 C22 C24 C25 -86.8(3) . . . . ?
C17 C22 C24 C23 89.2(3) . . . . ?
C23 C24 C25 C26 -1.2(5) . . . . ?
C22 C24 C25 C26 174.9(3) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C24 C25 C26 C29 178.8(3) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C29 C26 C27 C28 -178.8(3) . . . . ?
O3 C23 C28 C27 -177.8(3) . . . . ?
C24 C23 C28 C27 -2.4(4) . . . . ?
O3 C23 C28 C33 1.1(4) . . . . ?
C24 C23 C28 C33 176.6(3) . . . . ?
C26 C27 C28 C23 1.3(5) . . . . ?
C26 C27 C28 C33 -177.6(3) . . . . ?
C27 C26 C29 C32 -10.9(5) . . . . ?
C25 C26 C29 C32 170.5(3) . . . . ?
C27 C26 C29 C31 109.6(4) . . . . ?
C25 C26 C29 C31 -69.0(4) . . . . ?
C27 C26 C29 C30 -131.8(4) . . . . ?
C25 C26 C29 C30 49.6(4) . . . . ?
C23 C28 C33 C35 -93.0(3) . . . . ?
C27 C28 C33 C35 85.9(4) . . . . ?
Ti1 O4 C34 C39 95.7(3) . . . . ?
Ti1 O4 C34 C35 -81.3(4) . . . . ?
O4 C34 C35 C36 -179.3(3) . . . . ?
C39 C34 C35 C36 3.8(4) . . . . ?
O4 C34 C35 C33 1.2(4) . . . . ?
C39 C34 C35 C33 -175.7(3) . . . . ?
C28 C33 C35 C36 -89.6(3) . . . . ?
C28 C33 C35 C34 89.9(3) . . . . ?
C34 C35 C36 C37 -0.9(5) . . . . ?
C33 C35 C36 C37 178.6(3) . . . . ?
C35 C36 C37 C38 -1.9(5) . . . . ?
C35 C36 C37 C40 176.2(3) . . . . ?
C36 C37 C38 C39 1.9(5) . . . . ?
C40 C37 C38 C39 -176.2(3) . . . . ?
C37 C38 C39 C34 0.8(5) . . . . ?
C37 C38 C39 C44 -177.5(3) . . . . ?
O4 C34 C39 C38 179.3(3) . . . . ?
C35 C34 C39 C38 -3.8(4) . . . . ?
O4 C34 C39 C44 -2.4(4) . . . . ?
C35 C34 C39 C44 174.6(3) . . . . ?
C36 C37 C40 C43X 130.8(13) . . . . ?
C38 C37 C40 C43X -51.1(14) . . . . ?
C36 C37 C40 C42 -69.3(7) . . . . ?
C38 C37 C40 C42 108.8(7) . . . . ?
C36 C37 C40 C41X 3.6(13) . . . . ?
C38 C37 C40 C41X -178.4(13) . . . . ?
C36 C37 C40 C43 167.2(6) . . . . ?
C38 C37 C40 C43 -14.7(7) . . . . ?
C36 C37 C40 C42X -111.7(10) . . . . ?
C38 C37 C40 C42X 66.3(10) . . . . ?
C36 C37 C40 C41 50.3(6) . . . . ?
C38 C37 C40 C41 -131.7(6) . . . . ?
C1 C2 C44 C39 94.7(3) . . . . ?
C3 C2 C44 C39 -84.4(3) . . . . ?
C38 C39 C44 C2 91.7(3) . . . . ?
C34 C39 C44 C2 -86.7(3) . . . . ?
O1 Ti2 O6 C47 65.6(6) . . . . ?
O2 Ti2 O6 C47 -109.0(6) 2_665 . . . ?
O5 Ti2 O6 C47 -32.5(6) 2_665 . . . ?
O5 Ti2 O6 C47 17.9(8) . . . . ?
Cl1 Ti2 O6 C47 162.5(6) . . . . ?
Ti2 O6 C47 C48 175.6(4) . . . . ?
O6 C47 C48 C49 53.5(5) . . . . ?
C47 C48 C49 C50 57.9(6) . . . . ?
C48 C49 C50 Cl2 60.5(5) . . . . ?
