#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:47:36 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705101.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_7705101
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
'C92 H110 Cl4 N2 O10 Ti4, C98 H123 Cl6 N5 O9 Ti3, O H2, 11(C2 H3 N)'
_chemical_formula_sum            'C212 H268 Cl10 N18 O20 Ti7'
_chemical_formula_weight         4078.23
_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                103.4502(9)
_cell_angle_beta                 97.2290(8)
_cell_angle_gamma                99.0055(11)
_cell_formula_units_Z            2
_cell_length_a                   18.0637(2)
_cell_length_b                   20.6914(3)
_cell_length_c                   31.5620(2)
_cell_measurement_reflns_used    31035
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.7080
_cell_measurement_theta_min      2.9300
_cell_volume                     11168.9(2)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_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  0.0753
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            204131
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         2.685
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    3.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75650
_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            'clear red'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4300
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.958
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2353
_refine_ls_number_reflns         40624
_refine_ls_number_restraints     473
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0775
_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)+(0.1343P)²+8.5381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26722
_reflns_number_total             40624
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02130j2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7705091--7705102.cif.'
_cod_database_code               7705101
_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   0.714
_shelx_estimated_absorpt_t_max   0.899
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 0.66051(4) 0.18595(5) 0.79935(3) 0.0487(2) Uani 1 1 d . . . . .
Ti2 Ti 0.78307(4) 0.15206(4) 0.73584(2) 0.04235(19) Uani 1 1 d . . . . .
Ti3 Ti 0.62447(4) 0.11414(4) 0.68159(2) 0.04244(19) Uani 1 1 d . . . . .
Ti4 Ti 0.73746(4) 0.18897(4) 0.62907(2) 0.04301(19) Uani 1 1 d . . . . .
Cl1 Cl 0.65856(7) 0.28652(8) 0.77961(5) 0.0666(4) Uani 1 1 d . . . . .
Cl2 Cl 0.81172(12) 0.05646(12) 0.73761(8) 0.1147(7) Uani 1 1 d . . . . .
Cl3 Cl 0.61019(9) 0.00378(8) 0.65353(6) 0.0828(4) Uani 1 1 d . . . . .
Cl4 Cl 0.72239(6) 0.29392(6) 0.66560(4) 0.0563(3) Uani 1 1 d . . . . .
O1 O 0.56136(16) 0.16774(17) 0.80330(10) 0.0507(8) Uani 1 1 d . . . . .
O2 O 0.69652(16) 0.21437(16) 0.85761(9) 0.0462(7) Uani 1 1 d . . . . .
O3 O 0.78212(16) 0.19859(16) 0.79678(9) 0.0458(7) Uani 1 1 d . . . . .
O4 O 0.86854(16) 0.20273(16) 0.73110(9) 0.0450(7) Uani 1 1 d . . . . .
O5 O 0.83687(15) 0.21339(16) 0.62483(9) 0.0439(7) Uani 1 1 d . . . . .
O6 O 0.69789(15) 0.18376(15) 0.57236(9) 0.0417(7) Uani 1 1 d . . . . .
O7 O 0.61685(15) 0.15080(16) 0.63075(9) 0.0426(7) Uani 1 1 d . . . . .
O8 O 0.53367(16) 0.12600(16) 0.69380(9) 0.0446(7) Uani 1 1 d . . . . .
O9 O 0.67291(16) 0.13655(19) 0.74056(10) 0.0545(8) Uani 1 1 d . . . . .
O10 O 0.73289(16) 0.14720(17) 0.67839(9) 0.0475(7) Uani 1 1 d . . . . .
C1 C 0.5060(2) 0.1409(3) 0.82424(15) 0.0515(12) Uani 1 1 d . . . . .
C2 C 0.4473(3) 0.0890(3) 0.79789(16) 0.0568(13) Uani 1 1 d . . . . .
C3 C 0.3910(3) 0.0615(3) 0.81801(18) 0.0753(18) Uani 1 1 d . . . . .
H3 H 0.351325 0.026055 0.800508 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3906(4) 0.0841(4) 0.86324(19) 0.085(2) Uani 1 1 d . . . . .
C5 C 0.4497(3) 0.1333(4) 0.88744(18) 0.0760(18) Uani 1 1 d . . . . .
H5 H 0.451223 0.147624 0.918452 0.091 Uiso 1 1 calc R U . . .
C6 C 0.5085(3) 0.1643(3) 0.86952(16) 0.0563(13) Uani 1 1 d . . . . .
C7 C 0.3206(4) 0.0563(5) 0.8831(2) 0.103(3) Uani 1 1 d . . . . .
C8 C 0.3140(5) -0.0217(5) 0.8722(3) 0.123(3) Uani 1 1 d . . . . .
H8A H 0.361362 -0.032474 0.885002 0.185 Uiso 1 1 calc R U . . .
H8B H 0.304687 -0.040304 0.840072 0.185 Uiso 1 1 calc R U . . .
H8C H 0.271648 -0.041548 0.884664 0.185 Uiso 1 1 calc R U . . .
C9 C 0.2480(4) 0.0744(6) 0.8594(3) 0.130(4) Uani 1 1 d . . . . .
H9A H 0.202747 0.053191 0.868779 0.194 Uiso 1 1 calc R U . . .
H9B H 0.244013 0.057781 0.827287 0.194 Uiso 1 1 calc R U . . .
H9C H 0.252016 0.123692 0.867201 0.194 Uiso 1 1 calc R U . . .
C10 C 0.3304(5) 0.0858(5) 0.9315(3) 0.119(3) Uani 1 1 d . . . . .
H10A H 0.377968 0.077451 0.945911 0.178 Uiso 1 1 calc R U . . .
H10B H 0.287573 0.064771 0.943055 0.178 Uiso 1 1 calc R U . . .
H10C H 0.332055 0.134701 0.937460 0.178 Uiso 1 1 calc R U . . .
C11 C 0.5696(3) 0.2200(3) 0.89973(16) 0.0566(13) Uani 1 1 d . . . . .
H11A H 0.548274 0.243337 0.925110 0.068 Uiso 1 1 calc R U . . .
H11B H 0.586621 0.253647 0.883491 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6982(3) 0.1894(3) 0.89412(15) 0.0492(11) Uani 1 1 d . . . . .
C13 C 0.6375(3) 0.1926(3) 0.91672(15) 0.0557(13) Uani 1 1 d . . . . .
C14 C 0.6410(3) 0.1677(3) 0.95434(16) 0.0615(14) Uani 1 1 d . . . . .
H14 H 0.600197 0.169279 0.970614 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7030(3) 0.1403(3) 0.96880(18) 0.0699(16) Uani 1 1 d . . . . .
C16 C 0.7600(3) 0.1361(3) 0.94314(16) 0.0606(14) Uani 1 1 d . . . . .
H16 H 0.801346 0.115997 0.951599 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7588(3) 0.1603(3) 0.90561(15) 0.0510(11) Uani 1 1 d . . . . .
C18 C 0.7073(4) 0.1164(4) 1.0114(2) 0.0939(19) Uani 1 1 d D U . . .
C19 C 0.7083(9) 0.0428(6) 1.0017(4) 0.117(4) Uani 0.624(10) 1 d D U P A 1
H19A H 0.711023 0.028503 1.029298 0.175 Uiso 0.624(10) 1 calc R U P A 1
H19B H 0.661772 0.017437 0.981459 0.175 Uiso 0.624(10) 1 calc R U P A 1
H19C H 0.752667 0.033794 0.988035 0.175 Uiso 0.624(10) 1 calc R U P A 1
C20 C 0.6464(6) 0.1366(7) 1.0389(3) 0.093(3) Uani 0.624(10) 1 d D U P A 1
H20A H 0.648327 0.185492 1.044295 0.140 Uiso 0.624(10) 1 calc R U P A 1
H20B H 0.596052 0.112238 1.022847 0.140 Uiso 0.624(10) 1 calc R U P A 1
H20C H 0.655929 0.125008 1.067258 0.140 Uiso 0.624(10) 1 calc R U P A 1
C21 C 0.7840(6) 0.1587(8) 1.0431(3) 0.099(4) Uani 0.624(10) 1 d D U P A 1
H21A H 0.782803 0.207144 1.049206 0.149 Uiso 0.624(10) 1 calc R U P A 1
H21B H 0.788760 0.145080 1.070862 0.149 Uiso 0.624(10) 1 calc R U P A 1
H21C H 0.827644 0.149832 1.028560 0.149 Uiso 0.624(10) 1 calc R U P A 1
C19X C 0.6369(11) 0.0549(11) 1.0004(7) 0.112(6) Uani 0.376(10) 1 d D U P A 2
H19D H 0.641787 0.020691 0.974167 0.169 Uiso 0.376(10) 1 calc R U P A 2
H19E H 0.635939 0.034691 1.025568 0.169 Uiso 0.376(10) 1 calc R U P A 2
H19F H 0.589573 0.071415 0.994780 0.169 Uiso 0.376(10) 1 calc R U P A 2
C20X C 0.7017(14) 0.1677(10) 1.0500(5) 0.114(5) Uani 0.376(10) 1 d D U P A 2
H20D H 0.704871 0.149046 1.075812 0.171 Uiso 0.376(10) 1 calc R U P A 2
H20E H 0.743486 0.206513 1.054843 0.171 Uiso 0.376(10) 1 calc R U P A 2
H20F H 0.653014 0.182475 1.045425 0.171 Uiso 0.376(10) 1 calc R U P A 2
C21X C 0.7769(10) 0.0815(12) 1.0186(6) 0.101(5) Uani 0.376(10) 1 d D U P A 2
H21D H 0.777915 0.047311 0.991509 0.152 Uiso 0.376(10) 1 calc R U P A 2
H21E H 0.823927 0.115609 1.025981 0.152 Uiso 0.376(10) 1 calc R U P A 2
H21F H 0.772340 0.059812 1.042890 0.152 Uiso 0.376(10) 1 calc R U P A 2
C22 C 0.8185(3) 0.1525(3) 0.87634(15) 0.0514(11) Uani 1 1 d . . . . .
H22A H 0.794667 0.121469 0.847263 0.062 Uiso 1 1 calc R U . . .
H22B H 0.857939 0.131553 0.889755 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8394(2) 0.2395(2) 0.83054(13) 0.0434(10) Uani 1 1 d . . . . .
C24 C 0.8563(2) 0.2190(2) 0.86934(14) 0.0437(10) Uani 1 1 d . . . . .
C25 C 0.9089(2) 0.2632(3) 0.90413(14) 0.0473(11) Uani 1 1 d . . . . .
H25 H 0.920262 0.249604 0.930588 0.057 Uiso 1 1 calc R U . . .
C26 C 0.9452(3) 0.3261(3) 0.90177(14) 0.0489(11) Uani 1 1 d . . . . .
C27 C 0.9291(2) 0.3437(3) 0.86209(14) 0.0477(11) Uani 1 1 d . . . . .
H27 H 0.955037 0.385743 0.859248 0.057 Uiso 1 1 calc R U . . .
C28 C 0.8762(2) 0.3019(2) 0.82631(14) 0.0443(10) Uani 1 1 d . . . . .
C29 C 1.0023(3) 0.3742(3) 0.94067(16) 0.0600(13) Uani 1 1 d . . . . .
C30 C 0.9952(4) 0.3581(4) 0.98328(17) 0.084(2) Uani 1 1 d . . . . .
H30A H 0.942511 0.356194 0.988193 0.126 Uiso 1 1 calc R U . . .
H30B H 1.028945 0.393253 1.007201 0.126 Uiso 1 1 calc R U . . .
H30C H 1.009476 0.314163 0.982761 0.126 Uiso 1 1 calc R U . . .
C31 C 1.0804(4) 0.3757(6) 0.9295(3) 0.139(4) Uani 1 1 d . . . . .
H31A H 1.115634 0.414155 0.950249 0.208 Uiso 1 1 calc R U . . .
H31B H 1.079860 0.380563 0.899339 0.208 Uiso 1 1 calc R U . . .
H31C H 1.096831 0.333505 0.931680 0.208 Uiso 1 1 calc R U . . .
C32 C 0.9883(7) 0.4467(4) 0.9455(3) 0.145(4) Uani 1 1 d . . . . .
H32A H 0.938755 0.449762 0.954618 0.218 Uiso 1 1 calc R U . . .
H32B H 0.988721 0.458250 0.917132 0.218 Uiso 1 1 calc R U . . .
H32C H 1.028380 0.478386 0.967897 0.218 Uiso 1 1 calc R U . . .
C33 C 0.8614(2) 0.3283(2) 0.78583(14) 0.0442(10) Uani 1 1 d . . . . .
H33A H 0.811454 0.303739 0.768175 0.053 Uiso 1 1 calc R U . . .
H33B H 0.858695 0.376838 0.795340 0.053 Uiso 1 1 calc R U . . .
C34 C 0.9215(2) 0.2571(2) 0.72905(13) 0.0410(10) Uani 1 1 d . . . . .
C35 C 0.9219(2) 0.3203(2) 0.75713(14) 0.0435(10) Uani 1 1 d . . . . .
C36 C 0.9784(2) 0.3739(3) 0.75766(15) 0.0462(10) Uani 1 1 d . . . . .
H36 H 0.980000 0.416928 0.777019 0.055 Uiso 1 1 calc R U . . .
C37 C 1.0339(2) 0.3663(2) 0.73023(14) 0.0469(11) Uani 1 1 d . . . . .
C38 C 1.0282(2) 0.3032(2) 0.70118(14) 0.0447(10) Uani 1 1 d . . . . .
H38 H 1.063603 0.297934 0.681395 0.054 Uiso 1 1 calc R U . . .
C39 C 0.9727(2) 0.2474(2) 0.69982(13) 0.0421(10) Uani 1 1 d . . . . .
C40 C 1.0977(3) 0.4280(3) 0.73452(17) 0.0580(13) Uani 1 1 d . . . . .
C41 C 1.1475(3) 0.4432(3) 0.78062(19) 0.0719(16) Uani 1 1 d . . . . .
H41A H 1.187022 0.483473 0.784760 0.108 Uiso 1 1 calc R U . . .
H41B H 1.171396 0.404436 0.782755 0.108 Uiso 1 1 calc R U . . .
H41C H 1.115682 0.451347 0.803537 0.108 Uiso 1 1 calc R U . . .
C42 C 1.1479(3) 0.4127(3) 0.69882(19) 0.0719(16) Uani 1 1 d . . . . .
H42A H 1.116901 0.403303 0.669484 0.108 Uiso 1 1 calc R U . . .
H42B H 1.170041 0.373206 0.701423 0.108 Uiso 1 1 calc R U . . .
H42C H 1.188758 0.451958 0.702851 0.108 Uiso 1 1 calc R U . . .
C43 C 1.0649(4) 0.4902(3) 0.7307(2) 0.0811(18) Uani 1 1 d . . . . .
H43A H 1.033383 0.481211 0.701585 0.122 Uiso 1 1 calc R U . . .
H43B H 1.106473 0.528747 0.734459 0.122 Uiso 1 1 calc R U . . .
H43C H 1.033676 0.500803 0.753743 0.122 Uiso 1 1 calc R U . . .
C44 C 0.9665(2) 0.1804(2) 0.66728(13) 0.0423(10) Uani 1 1 d . . . . .
H44A H 0.922082 0.148574 0.670692 0.051 Uiso 1 1 calc R U . . .
H44B H 1.012532 0.161784 0.674189 0.051 Uiso 1 1 calc R U . . .
C45 C 0.8928(2) 0.2030(2) 0.60004(13) 0.0411(10) Uani 1 1 d . . . . .
C46 C 0.9582(2) 0.1848(2) 0.61949(13) 0.0420(10) Uani 1 1 d . . . . .
C47 C 1.0144(2) 0.1706(3) 0.59431(14) 0.0466(11) Uani 1 1 d . . . . .
H47 H 1.058085 0.157385 0.607265 0.056 Uiso 1 1 calc R U . . .
C48 C 1.0086(3) 0.1751(3) 0.55061(15) 0.0511(11) Uani 1 1 d . . . . .
C49 C 0.9444(2) 0.1963(3) 0.53347(15) 0.0492(11) Uani 1 1 d . . . . .
H49 H 0.940638 0.201968 0.504302 0.059 Uiso 1 1 calc R U . . .
C50 C 0.8863(2) 0.2095(2) 0.55639(14) 0.0433(10) Uani 1 1 d . . . . .
C51 C 1.0670(3) 0.1569(4) 0.52140(18) 0.0693(16) Uani 1 1 d . . . . .
C52 C 1.1014(4) 0.2185(4) 0.5071(3) 0.101(3) Uani 1 1 d . . . . .
H52A H 1.127916 0.254175 0.533249 0.152 Uiso 1 1 calc R U . . .
H52B H 1.061022 0.235035 0.491484 0.152 Uiso 1 1 calc R U . . .
H52C H 1.137651 0.206035 0.487457 0.152 Uiso 1 1 calc R U . . .
C53 C 1.0259(4) 0.1017(5) 0.4781(2) 0.110(3) Uani 1 1 d . . . . .
H53A H 1.062841 0.091196 0.458550 0.165 Uiso 1 1 calc R U . . .
H53B H 0.985621 0.119089 0.462907 0.165 Uiso 1 1 calc R U . . .
H53C H 1.003519 0.060605 0.485794 0.165 Uiso 1 1 calc R U . . .
C54 C 1.1282(3) 0.1276(3) 0.54342(16) 0.0611(14) Uani 1 1 d . . . . .
H54A H 1.165026 0.117969 0.523649 0.092 Uiso 1 1 calc R U . . .
H54B H 1.105072 0.085630 0.549859 0.092 Uiso 1 1 calc R U . . .
H54C H 1.154149 0.160293 0.571037 0.092 Uiso 1 1 calc R U . . .
C55 C 0.8174(2) 0.2287(2) 0.53249(14) 0.0441(10) Uani 1 1 d . . . . .
H55A H 0.795491 0.259574 0.554225 0.053 Uiso 1 1 calc R U . . .
H55B H 0.834027 0.253193 0.510832 0.053 Uiso 1 1 calc R U . . .
C56 C 0.6997(2) 0.1469(2) 0.53092(13) 0.0408(10) Uani 1 1 d . . . . .
C57 C 0.7572(2) 0.1676(2) 0.50884(13) 0.0406(9) Uani 1 1 d . . . . .
C58 C 0.7574(2) 0.1273(2) 0.46660(14) 0.0445(10) Uani 1 1 d . . . . .
H58 H 0.795857 0.140475 0.450645 0.053 Uiso 1 1 calc R U . . .
C59 C 0.7033(2) 0.0687(2) 0.44713(13) 0.0452(10) Uani 1 1 d . . . . .
C60 C 0.6478(2) 0.0493(2) 0.47116(14) 0.0438(10) Uani 1 1 d . . . . .
H60 H 0.610842 0.009208 0.458251 0.053 Uiso 1 1 calc R U . . .
C61 C 0.6451(2) 0.0868(2) 0.51327(13) 0.0410(10) Uani 1 1 d . . . . .
C62 C 0.7009(3) 0.0241(3) 0.40026(15) 0.0561(12) Uani 1 1 d . . . . .
C63 C 0.7670(4) 0.0509(3) 0.37919(19) 0.0818(18) Uani 1 1 d . . . . .
H63A H 0.764510 0.097208 0.377413 0.123 Uiso 1 1 calc R U . . .
H63B H 0.763559 0.021827 0.349400 0.123 Uiso 1 1 calc R U . . .
H63C H 0.815276 0.050885 0.397241 0.123 Uiso 1 1 calc R U . . .
C64 C 0.7021(4) -0.0495(3) 0.40162(18) 0.0694(15) Uani 1 1 d . . . . .
H64A H 0.750276 -0.051492 0.418988 0.104 Uiso 1 1 calc R U . . .
H64B H 0.697183 -0.077785 0.371458 0.104 Uiso 1 1 calc R U . . .
H64C H 0.659726 -0.066040 0.415287 0.104 Uiso 1 1 calc R U . . .
C65 C 0.6252(4) 0.0248(3) 0.37166(17) 0.0734(17) Uani 1 1 d . . . . .
H65A H 0.582620 0.009300 0.385537 0.110 Uiso 1 1 calc R U . . .
H65B H 0.621048 -0.005370 0.342149 0.110 Uiso 1 1 calc R U . . .
H65C H 0.624004 0.070986 0.369151 0.110 Uiso 1 1 calc R U . . .
C66 C 0.5900(2) 0.0643(2) 0.54118(14) 0.0432(10) Uani 1 1 d . . . . .
H66A H 0.618775 0.054265 0.566921 0.052 Uiso 1 1 calc R U . . .
H66B H 0.555800 0.021763 0.523658 0.052 Uiso 1 1 calc R U . . .
C67 C 0.5542(2) 0.1547(2) 0.60164(13) 0.0392(9) Uani 1 1 d . . . . .
C68 C 0.5419(2) 0.1156(2) 0.55780(14) 0.0414(10) Uani 1 1 d . . . . .
C69 C 0.4838(2) 0.1247(2) 0.52795(14) 0.0426(10) Uani 1 1 d . . . . .
H69 H 0.476889 0.099715 0.497943 0.051 Uiso 1 1 calc R U . . .
C70 C 0.4350(2) 0.1694(2) 0.54026(14) 0.0422(10) Uani 1 1 d . . . . .
C71 C 0.4465(2) 0.2048(2) 0.58420(14) 0.0429(10) Uani 1 1 d . . . . .
H71 H 0.413176 0.234560 0.593513 0.051 Uiso 1 1 calc R U . . .
C72 C 0.5054(2) 0.1986(2) 0.61555(13) 0.0418(10) Uani 1 1 d . . . . .
C73 C 0.3715(2) 0.1768(3) 0.50535(15) 0.0493(11) Uani 1 1 d . . . . .
C74 C 0.4083(3) 0.2096(3) 0.47212(18) 0.0662(15) Uani 1 1 d . . . . .
H74A H 0.368595 0.212810 0.448925 0.099 Uiso 1 1 calc R U . . .
H74B H 0.442842 0.181903 0.458806 0.099 Uiso 1 1 calc R U . . .
H74C H 0.436982 0.255098 0.487492 0.099 Uiso 1 1 calc R U . . .
C75 C 0.3241(3) 0.1072(3) 0.48082(18) 0.0633(14) Uani 1 1 d . . . . .
H75A H 0.305523 0.083812 0.502212 0.095 Uiso 1 1 calc R U . . .
H75B H 0.355716 0.080406 0.463711 0.095 Uiso 1 1 calc R U . . .
H75C H 0.280835 0.112600 0.460796 0.095 Uiso 1 1 calc R U . . .
C76 C 0.3194(3) 0.2203(3) 0.52619(18) 0.0634(14) Uani 1 1 d . . . . .
H76A H 0.279661 0.224050 0.503169 0.095 Uiso 1 1 calc R U . . .
H76B H 0.348776 0.265543 0.541510 0.095 Uiso 1 1 calc R U . . .
H76C H 0.295819 0.199708 0.547430 0.095 Uiso 1 1 calc R U . . .
C77 C 0.5117(2) 0.2395(2) 0.66284(13) 0.0413(10) Uani 1 1 d . . . . .
H77A H 0.501972 0.285375 0.662998 0.050 Uiso 1 1 calc R U . . .
H77B H 0.563891 0.244497 0.678793 0.050 Uiso 1 1 calc R U . . .
C78 C 0.4705(2) 0.1515(2) 0.70281(13) 0.0415(10) Uani 1 1 d . . . . .
C79 C 0.4549(2) 0.2054(2) 0.68649(13) 0.0405(9) Uani 1 1 d . . . . .
C80 C 0.3865(2) 0.2258(2) 0.69169(14) 0.0444(10) Uani 1 1 d . . . . .
H80 H 0.374515 0.261945 0.680003 0.053 Uiso 1 1 calc R U . . .
C81 C 0.3342(3) 0.1946(3) 0.71376(14) 0.0471(11) Uani 1 1 d . . . . .
C82 C 0.3546(2) 0.1427(3) 0.73142(14) 0.0474(11) Uani 1 1 d . . . . .
H82 H 0.320720 0.121629 0.747069 0.057 Uiso 1 1 calc R U . . .
C83 C 0.4227(2) 0.1208(2) 0.72694(13) 0.0444(10) Uani 1 1 d . . . . .
C84 C 0.2580(3) 0.2174(3) 0.71709(16) 0.0573(13) Uani 1 1 d . . . . .
C85 C 0.2182(3) 0.2148(4) 0.67109(18) 0.0688(15) Uani 1 1 d . . . . .
H85A H 0.248553 0.247317 0.658865 0.103 Uiso 1 1 calc R U . . .
H85B H 0.167899 0.226456 0.672932 0.103 Uiso 1 1 calc R U . . .
H85C H 0.212369 0.169108 0.651871 0.103 Uiso 1 1 calc R U . . .
C86 C 0.2060(4) 0.1740(4) 0.7391(3) 0.094(2) Uani 1 1 d . . . . .
H86A H 0.159263 0.191959 0.742036 0.141 Uiso 1 1 calc R U . . .
H86B H 0.232342 0.175164 0.768476 0.141 Uiso 1 1 calc R U . . .
H86C H 0.193124 0.127137 0.720911 0.141 Uiso 1 1 calc R U . . .
C87 C 0.2725(3) 0.2916(3) 0.74521(19) 0.0761(17) Uani 1 1 d . . . . .
H87A H 0.304829 0.320574 0.731555 0.114 Uiso 1 1 calc R U . . .
H87B H 0.297960 0.294504 0.775089 0.114 Uiso 1 1 calc R U . . .
H87C H 0.223885 0.306658 0.746778 0.114 Uiso 1 1 calc R U . . .
C88 C 0.4439(3) 0.0671(3) 0.74861(15) 0.0523(12) Uani 1 1 d . . . . .
H88A H 0.405862 0.024642 0.736230 0.063 Uiso 1 1 calc R U . . .
H88B H 0.494009 0.057931 0.742132 0.063 Uiso 1 1 calc R U . . .
N1 N 0.6559(2) 0.0803(2) 0.80919(11) 0.0464(9) Uani 1 1 d D U . . .
C89 C 0.6414(4) 0.0314(4) 0.8125(3) 0.092(2) Uani 1 1 d D U . . .
C90 C 0.6127(19) -0.0199(19) 0.8395(15) 0.176(11) Uani 0.46(4) 1 d D U P B 1
H90A H 0.598225 0.004814 0.866651 0.264 Uiso 0.46(4) 1 calc R U P B 1
H90B H 0.653487 -0.043541 0.847028 0.264 Uiso 0.46(4) 1 calc R U P B 1
H90C H 0.568560 -0.053014 0.821536 0.264 Uiso 0.46(4) 1 calc R U P B 1
C90X C 0.6205(17) -0.0461(8) 0.8058(16) 0.177(11) Uani 0.54(4) 1 d D U P B 2
H90D H 0.592556 -0.067218 0.775843 0.266 Uiso 0.54(4) 1 calc R U P B 2
H90E H 0.588612 -0.055934 0.827359 0.266 Uiso 0.54(4) 1 calc R U P B 2
H90F H 0.667056 -0.064251 0.810103 0.266 Uiso 0.54(4) 1 calc R U P B 2
N2 N 0.7619(2) 0.0855(2) 0.59781(12) 0.0504(9) Uani 1 1 d D . . . .
C91 C 0.7995(3) 0.0578(3) 0.57428(16) 0.0546(12) Uani 1 1 d D . . . .
C92 C 0.8443(3) 0.0255(3) 0.5440(2) 0.0717(16) Uani 1 1 d D . . . .
H92A H 0.820092 0.020604 0.513546 0.108 Uiso 1 1 calc R U . . .
H92B H 0.847847 -0.019360 0.548420 0.108 Uiso 1 1 calc R U . . .
H92C H 0.895471 0.053193 0.549439 0.108 Uiso 1 1 calc R U . . .
Ti5 Ti 0.88576(5) 0.57284(5) 0.84537(3) 0.0508(2) Uani 1 1 d . . . . .
Ti6 Ti 0.70215(6) 0.71070(5) 0.72293(3) 0.0590(2) Uani 1 1 d . . . . .
Ti7 Ti 0.44319(5) 0.47451(5) 0.70762(3) 0.0494(2) Uani 1 1 d . . . . .
Cl5 Cl 0.75926(9) 0.58760(10) 0.82690(5) 0.0850(5) Uani 1 1 d . . . . .
Cl6 Cl 0.99322(7) 0.52464(7) 0.85438(5) 0.0650(3) Uani 1 1 d . . . . .
Cl7 Cl 0.69801(7) 0.59200(7) 0.71293(4) 0.0599(3) Uani 1 1 d . . . . .
Cl8 Cl 0.70145(11) 0.82503(8) 0.74992(5) 0.0864(5) Uani 1 1 d . . . . .
Cl9 Cl 0.52646(7) 0.56001(7) 0.77055(4) 0.0631(3) Uani 1 1 d . . . . .
Cl10 Cl 0.38137(9) 0.37835(7) 0.65357(4) 0.0655(3) Uani 1 1 d . . . . .
O11 O 0.89115(17) 0.62164(16) 0.90053(9) 0.0473(7) Uani 1 1 d . . . . .
O12 O 0.9301(2) 0.63648(17) 0.82286(10) 0.0579(9) Uani 1 1 d . . . . .
O13 O 0.7955(2) 0.72132(19) 0.70926(10) 0.0603(9) Uani 1 1 d . . . . .
O14 O 0.65185(19) 0.69962(18) 0.66741(10) 0.0558(8) Uani 1 1 d . . . . .
O15 O 0.43909(17) 0.52935(17) 0.67203(10) 0.0502(7) Uani 1 1 d . . . . .
O16 O 0.36425(17) 0.49358(16) 0.73480(9) 0.0475(7) Uani 1 1 d . . . . .
O17 O 0.50318(18) 0.6352(2) 0.87013(10) 0.0618(10) Uani 1 1 d . . . . .
H17 H 0.489236 0.613464 0.843544 0.093 Uiso 1 1 calc R U . . .
O18 O 0.65001(19) 0.6762(2) 0.91344(10) 0.0662(10) Uani 1 1 d . . . . .
H18 H 0.605018 0.667394 0.899942 0.099 Uiso 1 1 calc R U . . .
O19 O 0.5494(2) 0.4547(2) 0.69349(13) 0.0758(11) Uani 1 1 d . . . . .
C1A C 0.8970(2) 0.6833(2) 0.92965(13) 0.0448(10) Uani 1 1 d . . . . .
C2A C 0.8411(2) 0.6918(3) 0.95631(13) 0.0476(11) Uani 1 1 d . . . . .
C3A C 0.8517(3) 0.7532(3) 0.98793(16) 0.0571(13) Uani 1 1 d . . . . .
H3A H 0.814310 0.760166 1.006307 0.069 Uiso 1 1 calc R U . . .
C4A C 0.9151(3) 0.8056(3) 0.99402(16) 0.0612(13) Uani 1 1 d . . . . .
C5A C 0.9670(3) 0.7947(3) 0.96546(14) 0.0525(12) Uani 1 1 d . . . . .
H5A H 1.009567 0.829708 0.968233 0.063 Uiso 1 1 calc R U . . .
C6A C 0.9593(2) 0.7348(2) 0.93306(13) 0.0457(10) Uani 1 1 d . . . . .
C7A C 0.9271(4) 0.8694(3) 1.0323(2) 0.0729(16) Uani 1 1 d . . . . .
C8A C 0.8628(5) 0.9055(4) 1.0252(3) 0.117(3) Uani 1 1 d . . . . .
H8D H 0.862945 0.918852 0.997415 0.176 Uiso 1 1 calc R U . . .
H8E H 0.868825 0.945913 1.049759 0.176 Uiso 1 1 calc R U . . .
H8F H 0.814491 0.875281 1.023842 0.176 Uiso 1 1 calc R U . . .
C9A C 0.9280(5) 0.8503(4) 1.0764(2) 0.097(2) Uani 1 1 d . . . . .
H9D H 0.878510 0.823099 1.076564 0.146 Uiso 1 1 calc R U . . .
H9E H 0.938072 0.891621 1.100659 0.146 Uiso 1 1 calc R U . . .
H9F H 0.967876 0.824096 1.080247 0.146 Uiso 1 1 calc R U . . .
C10A C 1.0031(5) 0.9164(4) 1.0355(3) 0.113(3) Uani 1 1 d . . . . .
H10D H 1.043706 0.890059 1.033996 0.169 Uiso 1 1 calc R U . . .
H10E H 1.013845 0.951267 1.063665 0.169 Uiso 1 1 calc R U . . .
H10F H 1.000358 0.938059 1.011018 0.169 Uiso 1 1 calc R U . . .
C11A C 1.0180(2) 0.7255(3) 0.90302(13) 0.0477(11) Uani 1 1 d . . . . .
H11C H 1.022143 0.677184 0.895039 0.057 Uiso 1 1 calc R U . . .
H11D H 1.068171 0.752029 0.919241 0.057 Uiso 1 1 calc R U . . .
C12A C 0.9582(2) 0.7010(2) 0.82213(14) 0.0448(10) Uani 1 1 d . . . . .
C13A C 0.9986(2) 0.7478(2) 0.86081(13) 0.0443(10) Uani 1 1 d . . . . .
C14A C 1.0217(3) 0.8134(3) 0.85861(15) 0.0511(11) Uani 1 1 d . . . . .
H14A H 1.049123 0.845807 0.884510 0.061 Uiso 1 1 calc R U . . .
C15A C 1.0068(3) 0.8342(3) 0.82011(16) 0.0537(12) Uani 1 1 d . . . . .
C16A C 0.9712(3) 0.7849(3) 0.78202(15) 0.0506(11) Uani 1 1 d . . . . .
H16A H 0.962498 0.797652 0.755063 0.061 Uiso 1 1 calc R U . . .
C17A C 0.9482(2) 0.7184(2) 0.78185(13) 0.0429(10) Uani 1 1 d . . . . .
C18A C 1.0293(4) 0.9076(3) 0.8182(2) 0.0757(17) Uani 1 1 d . . . . .
C19A C 1.0614(5) 0.9550(3) 0.8629(2) 0.109(3) Uani 1 1 d . . . . .
H19G H 1.024464 0.951432 0.882873 0.164 Uiso 1 1 calc R U . . .
H19H H 1.072157 1.001572 0.860056 0.164 Uiso 1 1 calc R U . . .
H19I H 1.108549 0.942914 0.874889 0.164 Uiso 1 1 calc R U . . .
C20A C 0.9568(6) 0.9304(5) 0.8003(5) 0.156(5) Uani 1 1 d . . . . .
H20G H 0.921842 0.931766 0.821744 0.234 Uiso 1 1 calc R U . . .
H20H H 0.931902 0.898395 0.772227 0.234 Uiso 1 1 calc R U . . .
H20I H 0.970604 0.975662 0.795625 0.234 Uiso 1 1 calc R U . . .
C21A C 1.0872(5) 0.9126(3) 0.7868(2) 0.101(3) Uani 1 1 d . . . . .
H21G H 1.103591 0.960098 0.786974 0.152 Uiso 1 1 calc R U . . .
H21H H 1.063627 0.886402 0.756771 0.152 Uiso 1 1 calc R U . . .
H21I H 1.131428 0.894405 0.796618 0.152 Uiso 1 1 calc R U . . .
C22A C 0.9138(3) 0.6621(3) 0.74036(14) 0.0530(12) Uani 1 1 d . . . . .
H22C H 0.861695 0.642282 0.743201 0.064 Uiso 1 1 calc R U . . .
H22D H 0.944252 0.625980 0.738178 0.064 Uiso 1 1 calc R U . . .
C23A C 0.8505(3) 0.7131(3) 0.68385(15) 0.0559(13) Uani 1 1 d . . . . .
C24A C 0.9102(3) 0.6854(3) 0.69778(15) 0.0569(13) Uani 1 1 d . . . . .
C25A C 0.9678(3) 0.6820(4) 0.67348(17) 0.0705(17) Uani 1 1 d . . . . .
H25A H 1.009580 0.663203 0.683066 0.085 Uiso 1 1 calc R U . . .
C26A C 0.9677(3) 0.7050(4) 0.63499(19) 0.0761(18) Uani 1 1 d . . . . .
C27A C 0.9038(3) 0.7302(3) 0.62153(17) 0.0730(18) Uani 1 1 d . . . . .
H27A H 0.901598 0.745340 0.595291 0.088 Uiso 1 1 calc R U . . .
C28A C 0.8440(3) 0.7340(3) 0.64434(16) 0.0615(14) Uani 1 1 d . . . . .
C29A C 1.0321(4) 0.7030(5) 0.6085(2) 0.107(3) Uani 1 1 d . . . . .
C30A C 1.0950(4) 0.6697(6) 0.6264(3) 0.116(3) Uani 1 1 d . . . . .
H30D H 1.137468 0.674688 0.610159 0.173 Uiso 1 1 calc R U . . .
H30E H 1.074944 0.621515 0.622545 0.173 Uiso 1 1 calc R U . . .
H30F H 1.112732 0.691680 0.657848 0.173 Uiso 1 1 calc R U . . .
C31A C 1.0628(5) 0.7733(6) 0.6045(4) 0.140(4) Uani 1 1 d . . . . .
H31D H 1.085214 0.802783 0.633891 0.210 Uiso 1 1 calc R U . . .
H31E H 1.021339 0.791744 0.591490 0.210 Uiso 1 1 calc R U . . .
H31F H 1.101855 0.771010 0.585550 0.210 Uiso 1 1 calc R U . . .
C32A C 0.9995(5) 0.6539(6) 0.5601(2) 0.130(4) Uani 1 1 d . . . . .
H32D H 0.956874 0.670121 0.546218 0.196 Uiso 1 1 calc R U . . .
H32E H 0.981919 0.607815 0.562459 0.196 Uiso 1 1 calc R U . . .
H32F H 1.039750 0.653804 0.541954 0.196 Uiso 1 1 calc R U . . .
C33A C 0.7737(3) 0.7571(3) 0.62734(17) 0.0623(14) Uani 1 1 d . . . . .
H33C H 0.786368 0.785760 0.607177 0.075 Uiso 1 1 calc R U . . .
H33D H 0.755514 0.784845 0.652472 0.075 Uiso 1 1 calc R U . . .
C34A C 0.6541(3) 0.6703(3) 0.62425(15) 0.0485(11) Uani 1 1 d . . . . .
C35A C 0.7106(3) 0.6973(3) 0.60283(15) 0.0493(11) Uani 1 1 d . . . . .
C36A C 0.7100(3) 0.6646(3) 0.55889(15) 0.0494(11) Uani 1 1 d . . . . .
H36A H 0.748182 0.682081 0.544220 0.059 Uiso 1 1 calc R U . . .
C37A C 0.6567(2) 0.6079(2) 0.53550(14) 0.0459(10) Uani 1 1 d . . . . .
C38A C 0.6018(2) 0.5833(3) 0.55842(14) 0.0472(11) Uani 1 1 d . . . . .
H38A H 0.564254 0.544544 0.543187 0.057 Uiso 1 1 calc R U . . .
C39A C 0.5998(2) 0.6128(2) 0.60223(14) 0.0439(10) Uani 1 1 d . . . . .
C40A C 0.6557(3) 0.5712(3) 0.48751(15) 0.0532(12) Uani 1 1 d . . . . .
C41A C 0.7252(3) 0.5999(3) 0.46959(18) 0.0658(14) Uani 1 1 d . . . . .
H41D H 0.771681 0.595521 0.487486 0.099 Uiso 1 1 calc R U . . .
H41E H 0.725847 0.647814 0.470996 0.099 Uiso 1 1 calc R U . . .
H41F H 0.722519 0.574760 0.438840 0.099 Uiso 1 1 calc R U . . .
C42A C 0.5839(3) 0.5786(3) 0.45867(15) 0.0596(13) Uani 1 1 d . . . . .
H42D H 0.582502 0.554058 0.427931 0.089 Uiso 1 1 calc R U . . .
H42E H 0.584890 0.626659 0.460399 0.089 Uiso 1 1 calc R U . . .
H42F H 0.538716 0.559905 0.469296 0.089 Uiso 1 1 calc R U . . .
C43A C 0.6552(3) 0.4955(3) 0.48331(17) 0.0665(14) Uani 1 1 d . . . . .
H43D H 0.699658 0.490514 0.502673 0.100 Uiso 1 1 calc R U . . .
H43E H 0.656900 0.472760 0.452623 0.100 Uiso 1 1 calc R U . . .
H43F H 0.608707 0.474944 0.491977 0.100 Uiso 1 1 calc R U . . .
C44A C 0.5438(2) 0.5805(3) 0.62693(15) 0.0477(11) Uani 1 1 d . . . . .
H44C H 0.533123 0.530931 0.613869 0.057 Uiso 1 1 calc R U . . .
H44D H 0.568925 0.588739 0.657942 0.057 Uiso 1 1 calc R U . . .
C45A C 0.4167(2) 0.5728(2) 0.64940(13) 0.0416(10) Uani 1 1 d . . . . .
C46A C 0.4688(2) 0.6036(2) 0.62741(13) 0.0442(10) Uani 1 1 d . . . . .
C47A C 0.4469(3) 0.6525(3) 0.60732(14) 0.0504(11) Uani 1 1 d . . . . .
H47A H 0.481949 0.675116 0.593019 0.061 Uiso 1 1 calc R U . . .
C48A C 0.3745(3) 0.6692(3) 0.60754(15) 0.0522(12) Uani 1 1 d . . . . .
C49A C 0.3236(3) 0.6340(3) 0.62761(14) 0.0488(11) Uani 1 1 d . . . . .
H49A H 0.273661 0.643296 0.626815 0.059 Uiso 1 1 calc R U . . .
C50A C 0.3430(2) 0.5860(2) 0.64868(13) 0.0440(10) Uani 1 1 d . . . . .
C51A C 0.3481(3) 0.7204(3) 0.58452(18) 0.0634(14) Uani 1 1 d . . . . .
C52A C 0.4094(4) 0.7568(4) 0.5666(2) 0.086(2) Uani 1 1 d . . . . .
H52D H 0.448341 0.785254 0.591104 0.129 Uiso 1 1 calc R U . . .
H52E H 0.387853 0.785365 0.549475 0.129 Uiso 1 1 calc R U . . .
H52F H 0.432332 0.723924 0.547492 0.129 Uiso 1 1 calc R U . . .
C53A C 0.2819(4) 0.6829(4) 0.5457(2) 0.088(2) Uani 1 1 d . . . . .
H53D H 0.259650 0.716170 0.533384 0.132 Uiso 1 1 calc R U . . .
H53E H 0.242831 0.655847 0.556766 0.132 Uiso 1 1 calc R U . . .
H53F H 0.301557 0.653054 0.522712 0.132 Uiso 1 1 calc R U . . .
C54A C 0.3150(4) 0.7722(3) 0.6168(2) 0.0794(17) Uani 1 1 d . . . . .
H54D H 0.353927 0.795335 0.642711 0.119 Uiso 1 1 calc R U . . .
H54E H 0.271116 0.748587 0.626213 0.119 Uiso 1 1 calc R U . . .
H54F H 0.298875 0.805574 0.601932 0.119 Uiso 1 1 calc R U . . .
C55A C 0.2860(2) 0.5472(3) 0.66897(13) 0.0443(10) Uani 1 1 d . . . . .
H55C H 0.292811 0.499505 0.662917 0.053 Uiso 1 1 calc R U . . .
H55D H 0.234213 0.547357 0.654402 0.053 Uiso 1 1 calc R U . . .
C56A C 0.3296(2) 0.5465(2) 0.74874(14) 0.0432(10) Uani 1 1 d . . . . .
C57A C 0.2919(2) 0.5749(2) 0.71881(13) 0.0414(10) Uani 1 1 d . . . . .
C58A C 0.2561(2) 0.6285(2) 0.73447(13) 0.0435(10) Uani 1 1 d . . . . .
H58A H 0.230547 0.648005 0.713899 0.052 Uiso 1 1 calc R U . . .
C59A C 0.2566(2) 0.6544(3) 0.77980(14) 0.0475(11) Uani 1 1 d . . . . .
C60A C 0.2955(2) 0.6245(3) 0.80858(14) 0.0481(11) Uani 1 1 d . . . . .
H60A H 0.296954 0.641523 0.839411 0.058 Uiso 1 1 calc R U . . .
C61A C 0.3321(2) 0.5715(2) 0.79477(13) 0.0444(10) Uani 1 1 d . . . . .
C62A C 0.2146(3) 0.7105(3) 0.79641(16) 0.0657(14) Uani 1 1 d D . . . .
C63A C 0.1611(7) 0.7245(7) 0.7612(3) 0.077(4) Uani 0.555(10) 1 d D . P C 1
H63D H 0.128582 0.681924 0.743427 0.116 Uiso 0.555(10) 1 calc R U P C 1
H63E H 0.129408 0.755051 0.774767 0.116 Uiso 0.555(10) 1 calc R U P C 1
H63F H 0.190134 0.745780 0.742108 0.116 Uiso 0.555(10) 1 calc R U P C 1
C64A C 0.2678(7) 0.7699(6) 0.8262(4) 0.085(4) Uani 0.555(10) 1 d D . P C 1
H64D H 0.300195 0.755060 0.847940 0.128 Uiso 0.555(10) 1 calc R U P C 1
H64E H 0.299684 0.792343 0.808833 0.128 Uiso 0.555(10) 1 calc R U P C 1
H64F H 0.238958 0.801614 0.841492 0.128 Uiso 0.555(10) 1 calc R U P C 1
C65A C 0.1612(7) 0.6815(7) 0.8277(4) 0.090(4) Uani 0.555(10) 1 d D . P C 1
H65D H 0.124096 0.641658 0.809952 0.134 Uiso 0.555(10) 1 calc R U P C 1
H65E H 0.192628 0.668829 0.850912 0.134 Uiso 0.555(10) 1 calc R U P C 1
H65F H 0.134298 0.716506 0.841241 0.134 Uiso 0.555(10) 1 calc R U P C 1
C63X C 0.2428(8) 0.7721(6) 0.7747(4) 0.076(4) Uani 0.445(10) 1 d D . P C 2
H63G H 0.236319 0.754818 0.742551 0.114 Uiso 0.445(10) 1 calc R U P C 2
H63H H 0.212390 0.807227 0.781908 0.114 Uiso 0.445(10) 1 calc R U P C 2
H63I H 0.296513 0.791357 0.786616 0.114 Uiso 0.445(10) 1 calc R U P C 2
C64X C 0.2271(9) 0.7427(9) 0.8448(4) 0.078(5) Uani 0.445(10) 1 d D . P C 2
H64G H 0.196376 0.777895 0.850578 0.118 Uiso 0.445(10) 1 calc R U P C 2
H64H H 0.212064 0.708368 0.860453 0.118 Uiso 0.445(10) 1 calc R U P C 2
H64I H 0.280984 0.763134 0.855150 0.118 Uiso 0.445(10) 1 calc R U P C 2
C65X C 0.1304(6) 0.6913(9) 0.7765(4) 0.077(4) Uani 0.445(10) 1 d D . P C 2
H65G H 0.124533 0.670274 0.744788 0.115 Uiso 0.445(10) 1 calc R U P C 2
H65H H 0.104605 0.659169 0.790890 0.115 Uiso 0.445(10) 1 calc R U P C 2
H65I H 0.108026 0.732009 0.781149 0.115 Uiso 0.445(10) 1 calc R U P C 2
C66A C 0.3669(3) 0.5350(3) 0.82620(14) 0.0542(12) Uani 1 1 d . . . . .
H66C H 0.333051 0.490900 0.822603 0.065 Uiso 1 1 calc R U . . .
H66D H 0.416161 0.525766 0.818117 0.065 Uiso 1 1 calc R U . . .
C67A C 0.4451(3) 0.6229(3) 0.89372(14) 0.0515(12) Uani 1 1 d . . . . .
C68A C 0.3800(3) 0.5741(3) 0.87396(14) 0.0506(11) Uani 1 1 d . . . . .
C69A C 0.3223(3) 0.5670(3) 0.89855(15) 0.0560(13) Uani 1 1 d . . . . .
H69A H 0.277902 0.533512 0.885583 0.067 Uiso 1 1 calc R U . . .
C70A C 0.3260(3) 0.6066(3) 0.94148(15) 0.0578(13) Uani 1 1 d . . . . .
C71A C 0.3939(3) 0.6527(3) 0.95987(15) 0.0574(13) Uani 1 1 d . . . . .
H71A H 0.399201 0.679275 0.989403 0.069 Uiso 1 1 calc R U . . .
C72A C 0.4544(3) 0.6618(3) 0.93691(14) 0.0519(12) Uani 1 1 d . . . . .
C73A C 0.2582(3) 0.5991(3) 0.96586(17) 0.0702(17) Uani 1 1 d . . . . .
C74A C 0.1837(4) 0.5990(7) 0.9354(2) 0.146(5) Uani 1 1 d . . . . .
H74D H 0.141192 0.596433 0.951834 0.218 Uiso 1 1 calc R U . . .
H74E H 0.173938 0.559822 0.909709 0.218 Uiso 1 1 calc R U . . .
H74F H 0.188839 0.640741 0.925479 0.218 Uiso 1 1 calc R U . . .
C75A C 0.2536(5) 0.5343(4) 0.9814(2) 0.102(3) Uani 1 1 d . . . . .
H75D H 0.301191 0.536120 1.000731 0.153 Uiso 1 1 calc R U . . .
H75E H 0.245392 0.495227 0.955756 0.153 Uiso 1 1 calc R U . . .
H75F H 0.211170 0.530046 0.997772 0.153 Uiso 1 1 calc R U . . .
C76A C 0.2649(3) 0.6592(3) 1.0061(2) 0.0747(16) Uani 1 1 d . . . . .
H76D H 0.309221 0.660527 1.027843 0.112 Uiso 1 1 calc R U . . .
H76E H 0.218819 0.654060 1.019393 0.112 Uiso 1 1 calc R U . . .
H76F H 0.270802 0.701415 0.996722 0.112 Uiso 1 1 calc R U . . .
C77A C 0.5249(3) 0.7156(3) 0.95867(16) 0.0573(13) Uani 1 1 d . . . . .
H77C H 0.510539 0.750242 0.981892 0.069 Uiso 1 1 calc R U . . .
H77D H 0.541916 0.738183 0.936190 0.069 Uiso 1 1 calc R U . . .
C78A C 0.6500(3) 0.6724(3) 0.95645(14) 0.0544(12) Uani 1 1 d . . . . .
C79A C 0.5920(3) 0.6905(3) 0.97947(15) 0.0532(12) Uani 1 1 d . . . . .
C80A C 0.5992(3) 0.6889(3) 1.02328(15) 0.0601(14) Uani 1 1 d . . . . .
H80A H 0.560114 0.701361 1.039219 0.072 Uiso 1 1 calc R U . . .
C81A C 0.6613(3) 0.6699(3) 1.04546(16) 0.0637(15) Uani 1 1 d . . . . .
C82A C 0.7167(3) 0.6504(3) 1.02065(15) 0.0560(12) Uani 1 1 d . . . . .
H82A H 0.758521 0.635705 1.034337 0.067 Uiso 1 1 calc R U . . .
C83A C 0.7125(3) 0.6519(3) 0.97622(15) 0.0524(12) Uani 1 1 d . . . . .
C84A C 0.6704(3) 0.6730(4) 1.09524(18) 0.0869(19) Uani 1 1 d D . . . .
C85A C 0.6637(14) 0.6065(8) 1.1049(6) 0.117(5) Uani 0.516(19) 1 d D U P D 1
H85D H 0.699411 0.581603 1.090348 0.175 Uiso 0.516(19) 1 calc R U P D 1
H85E H 0.675526 0.612567 1.136872 0.175 Uiso 0.516(19) 1 calc R U P D 1
H85F H 0.611684 0.580989 1.093803 0.175 Uiso 0.516(19) 1 calc R U P D 1
C86A C 0.6181(10) 0.7157(11) 1.1159(7) 0.080(5) Uani 0.516(19) 1 d D U P D 1
H86D H 0.625748 0.759150 1.108101 0.120 Uiso 0.516(19) 1 calc R U P D 1
H86E H 0.565269 0.692171 1.105055 0.120 Uiso 0.516(19) 1 calc R U P D 1
H86F H 0.629111 0.723749 1.148125 0.120 Uiso 0.516(19) 1 calc R U P D 1
C87A C 0.7530(7) 0.7175(13) 1.1183(4) 0.119(7) Uani 0.516(19) 1 d D U P D 1
H87D H 0.757922 0.762057 1.112053 0.178 Uiso 0.516(19) 1 calc R U P D 1
H87E H 0.758876 0.723148 1.150348 0.178 Uiso 0.516(19) 1 calc R U P D 1
H87F H 0.792346 0.694444 1.106657 0.178 Uiso 0.516(19) 1 calc R U P D 1
C85X C 0.6184(11) 0.6023(7) 1.0962(6) 0.098(5) Uani 0.484(19) 1 d D U P D 2
H85G H 0.634805 0.564452 1.077124 0.146 Uiso 0.484(19) 1 calc R U P D 2
H85H H 0.623815 0.597439 1.126518 0.146 Uiso 0.484(19) 1 calc R U P D 2
H85I H 0.564989 0.602070 1.085456 0.146 Uiso 0.484(19) 1 calc R U P D 2
C86X C 0.6451(12) 0.7276(10) 1.1235(7) 0.085(5) Uani 0.484(19) 1 d D U P D 2
H86G H 0.653908 0.724112 1.154061 0.128 Uiso 0.484(19) 1 calc R U P D 2
H86H H 0.673489 0.771047 1.121642 0.128 Uiso 0.484(19) 1 calc R U P D 2
H86I H 0.590689 0.724898 1.113916 0.128 Uiso 0.484(19) 1 calc R U P D 2
C87X C 0.7473(9) 0.6528(15) 1.1112(5) 0.115(7) Uani 0.484(19) 1 d D U P D 2
H87G H 0.756518 0.615155 1.088521 0.172 Uiso 0.484(19) 1 calc R U P D 2
H87H H 0.789008 0.691742 1.116433 0.172 Uiso 0.484(19) 1 calc R U P D 2
H87I H 0.744346 0.639012 1.138730 0.172 Uiso 0.484(19) 1 calc R U P D 2
C88A C 0.7757(3) 0.6330(3) 0.95176(15) 0.0543(12) Uani 1 1 d . . . . .
H88C H 0.754323 0.613727 0.920026 0.065 Uiso 1 1 calc R U . . .
H88D H 0.796054 0.597154 0.962864 0.065 Uiso 1 1 calc R U . . .
N1A N 0.8250(2) 0.4836(2) 0.86392(13) 0.0559(10) Uani 1 1 d D . . . .
C89A C 0.7943(3) 0.4396(3) 0.87602(16) 0.0585(13) Uani 1 1 d D . . . .
C90A C 0.7568(4) 0.3839(3) 0.8903(2) 0.0794(18) Uani 1 1 d D . . . .
H90G H 0.724734 0.350514 0.864771 0.119 Uiso 1 1 calc R U . . .
H90H H 0.725234 0.400475 0.911917 0.119 Uiso 1 1 calc R U . . .
H90I H 0.795016 0.362687 0.903901 0.119 Uiso 1 1 calc R U . . .
N2A N 0.8579(3) 0.5043(2) 0.77827(13) 0.0723(14) Uani 1 1 d D . . . .
C91A C 0.8508(4) 0.4815(4) 0.7406(2) 0.091(2) Uani 1 1 d D . . . .
C92A C 0.8421(7) 0.4555(5) 0.6925(2) 0.136(4) Uani 1 1 d D . . . .
H92D H 0.800988 0.415611 0.682521 0.205 Uiso 1 1 calc R U . . .
H92E H 0.889665 0.443013 0.684747 0.205 Uiso 1 1 calc R U . . .
H92F H 0.829659 0.490627 0.678189 0.205 Uiso 1 1 calc R U . . .
N3A N 0.5936(2) 0.6903(2) 0.74438(12) 0.0497(9) Uani 1 1 d D U . . .
C93A C 0.5272(4) 0.7184(4) 0.7357(2) 0.0873(18) Uani 1 1 d D U . . .
C94A C 0.4880(8) 0.7425(8) 0.7783(5) 0.208(6) Uani 1 1 d D U . . .
N4A N 0.7440(2) 0.7117(2) 0.79024(11) 0.0531(10) Uani 1 1 d D U . . .
C95A C 0.7209(7) 0.7405(6) 0.8291(3) 0.086(3) Uani 0.592(12) 1 d D U P E 1
C96A C 0.7654(12) 0.7860(7) 0.8655(4) 0.147(6) Uani 0.592(12) 1 d D U P E 1
H96D H 0.748285 0.829394 0.869883 0.221 Uiso 0.592(12) 1 calc R U P E 1
H96E H 0.818503 0.792528 0.861070 0.221 Uiso 0.592(12) 1 calc R U P E 1
H96F H 0.761224 0.768647 0.891672 0.221 Uiso 0.592(12) 1 calc R U P E 1
C95X C 0.7851(9) 0.7647(7) 0.8239(4) 0.079(4) Uani 0.408(12) 1 d D U P E 2
C96X C 0.8141(10) 0.8218(10) 0.8615(6) 0.106(6) Uani 0.408(12) 1 d D U P E 2
H96G H 0.789701 0.814978 0.886594 0.158 Uiso 0.408(12) 1 calc R U P E 2
H96H H 0.803116 0.863197 0.854196 0.158 Uiso 0.408(12) 1 calc R U P E 2
H96I H 0.869215 0.826057 0.869399 0.158 Uiso 0.408(12) 1 calc R U P E 2
N5A N 0.4607(2) 0.4046(2) 0.75079(13) 0.0568(10) Uani 1 1 d D . . . .
C97A C 0.4695(3) 0.3664(3) 0.77142(15) 0.0548(12) Uani 1 1 d D . . . .
C98A C 0.4807(3) 0.3179(3) 0.79699(18) 0.0690(16) Uani 1 1 d D . . . .
H98G H 0.435990 0.281184 0.789286 0.103 Uiso 1 1 calc R U . . .
H98H H 0.487916 0.340460 0.828569 0.103 Uiso 1 1 calc R U . . .
H98I H 0.525787 0.299132 0.790411 0.103 Uiso 1 1 calc R U . . .
N4 N 1.0308(9) 0.0986(5) 0.7721(5) 0.233(7) Uani 1 1 d D . . . .
C95 C 1.0363(6) 0.1526(5) 0.7914(4) 0.123(3) Uani 1 1 d D . . . .
C96 C 1.0426(4) 0.2204(4) 0.8152(2) 0.093(2) Uani 1 1 d D . . . .
H96A H 1.043412 0.249392 0.794645 0.140 Uiso 1 1 calc R U . . .
H96B H 1.089777 0.234408 0.836806 0.140 Uiso 1 1 calc R U . . .
H96C H 0.999060 0.224548 0.830552 0.140 Uiso 1 1 calc R U . . .
N5 N 0.5780(4) 0.3998(4) 0.6130(2) 0.108(2) Uani 1 1 d D . . . .
C97 C 0.5949(3) 0.3578(3) 0.58834(19) 0.0690(15) Uani 1 1 d D . . . .
C98 C 0.6156(4) 0.3053(3) 0.55631(19) 0.0720(15) Uani 1 1 d D . . . .
H98A H 0.625390 0.321644 0.530413 0.108 Uiso 1 1 calc R U . . .
H98B H 0.574061 0.265711 0.547343 0.108 Uiso 1 1 calc R U . . .
H98C H 0.661645 0.292541 0.569278 0.108 Uiso 1 1 calc R U . . .
N6 N 0.7783(5) 0.4161(4) 0.5715(3) 0.129(3) Uani 1 1 d D . . . .
C99 C 0.7826(4) 0.4726(4) 0.5880(2) 0.090(2) Uani 1 1 d D . . . .
C100 C 0.7873(5) 0.5426(4) 0.6095(2) 0.104(3) Uani 1 1 d D . . . .
H10G H 0.761452 0.564341 0.589045 0.155 Uiso 1 1 calc R U . . .
H10H H 0.840809 0.565158 0.618329 0.155 Uiso 1 1 calc R U . . .
H10I H 0.762812 0.546186 0.635699 0.155 Uiso 1 1 calc R U . . .
O20 O 0.6700(4) 0.4433(4) 0.7525(3) 0.157(3) 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'
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'
N N 0.0311 0.0180 '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 O1 97.23(14) . . ?
O2 Ti1 O9 148.34(14) . . ?
O1 Ti1 O9 107.79(14) . . ?
O2 Ti1 O3 81.17(12) . . ?
O1 Ti1 O3 174.06(15) . . ?
O9 Ti1 O3 71.94(12) . . ?
O2 Ti1 N1 85.10(14) . . ?
O1 Ti1 N1 82.19(15) . . ?
O9 Ti1 N1 79.55(14) . . ?
O3 Ti1 N1 91.96(13) . . ?
O2 Ti1 Cl1 102.51(12) . . ?
O1 Ti1 Cl1 96.52(12) . . ?
O9 Ti1 Cl1 93.78(12) . . ?
O3 Ti1 Cl1 89.41(9) . . ?
N1 Ti1 Cl1 172.39(10) . . ?
O2 Ti1 Ti2 116.33(10) . . ?
O1 Ti1 Ti2 143.61(11) . . ?
O9 Ti1 Ti2 35.88(9) . . ?
O3 Ti1 Ti2 36.17(8) . . ?
N1 Ti1 Ti2 86.86(10) . . ?
Cl1 Ti1 Ti2 89.85(4) . . ?
O4 Ti2 O10 94.90(13) . . ?
O4 Ti2 O3 95.74(13) . . ?
O10 Ti2 O3 138.66(14) . . ?
O4 Ti2 O9 152.83(16) . . ?
O10 Ti2 O9 75.92(12) . . ?
O3 Ti2 O9 76.55(12) . . ?
O4 Ti2 Cl2 104.96(12) . . ?
O10 Ti2 Cl2 109.54(13) . . ?
O3 Ti2 Cl2 105.99(12) . . ?
O9 Ti2 Cl2 102.21(13) . . ?
O4 Ti2 Ti3 133.04(10) . . ?
O10 Ti2 Ti3 39.97(9) . . ?
O3 Ti2 Ti3 111.36(9) . . ?
O9 Ti2 Ti3 36.97(9) . . ?
Cl2 Ti2 Ti3 103.37(7) . . ?
O4 Ti2 Ti1 130.32(11) . . ?
O10 Ti2 Ti1 104.89(9) . . ?
O3 Ti2 Ti1 41.56(9) . . ?
O9 Ti2 Ti1 35.10(9) . . ?
Cl2 Ti2 Ti1 110.16(7) . . ?
Ti3 Ti2 Ti1 70.28(3) . . ?
O8 Ti3 O9 95.62(14) . . ?
O8 Ti3 O7 95.16(13) . . ?
O9 Ti3 O7 140.79(14) . . ?
O8 Ti3 O10 153.21(15) . . ?
O9 Ti3 O10 76.46(12) . . ?
O7 Ti3 O10 77.06(12) . . ?
O8 Ti3 Cl3 104.34(11) . . ?
O9 Ti3 Cl3 109.18(13) . . ?
O7 Ti3 Cl3 104.38(11) . . ?
O10 Ti3 Cl3 102.43(11) . . ?
O8 Ti3 Ti2 133.65(10) . . ?
O9 Ti3 Ti2 39.85(9) . . ?
O7 Ti3 Ti2 112.88(9) . . ?
O10 Ti3 Ti2 37.64(8) . . ?
Cl3 Ti3 Ti2 103.34(5) . . ?
O8 Ti3 Ti4 131.39(10) . . ?
O9 Ti3 Ti4 106.66(10) . . ?
O7 Ti3 Ti4 42.17(8) . . ?
O10 Ti3 Ti4 34.91(9) . . ?
Cl3 Ti3 Ti4 107.93(6) . . ?
Ti2 Ti3 Ti4 71.35(3) . . ?
O6 Ti4 O5 97.18(13) . . ?
O6 Ti4 O10 145.86(14) . . ?
O5 Ti4 O10 108.17(13) . . ?
O6 Ti4 O7 81.26(11) . . ?
O5 Ti4 O7 175.19(13) . . ?
O10 Ti4 O7 71.58(11) . . ?
O6 Ti4 N2 82.42(13) . . ?
O5 Ti4 N2 80.40(14) . . ?
O10 Ti4 N2 79.76(14) . . ?
O7 Ti4 N2 94.87(13) . . ?
O6 Ti4 Cl4 102.40(11) . . ?
O5 Ti4 Cl4 96.47(11) . . ?
O10 Ti4 Cl4 97.19(11) . . ?
O7 Ti4 Cl4 88.31(9) . . ?
N2 Ti4 Cl4 174.61(10) . . ?
O6 Ti4 Ti3 114.94(9) . . ?
O5 Ti4 Ti3 143.81(10) . . ?
O10 Ti4 Ti3 35.76(8) . . ?
O7 Ti4 Ti3 35.83(7) . . ?
N2 Ti4 Ti3 87.45(11) . . ?
Cl4 Ti4 Ti3 92.63(4) . . ?
C1 O1 Ti1 148.0(3) . . ?
C12 O2 Ti1 138.8(3) . . ?
C23 O3 Ti2 132.3(3) . . ?
C23 O3 Ti1 124.8(3) . . ?
Ti2 O3 Ti1 102.27(12) . . ?
C34 O4 Ti2 162.4(3) . . ?
C45 O5 Ti4 146.4(3) . . ?
C56 O6 Ti4 138.8(3) . . ?
C67 O7 Ti3 131.5(2) . . ?
C67 O7 Ti4 126.5(2) . . ?
Ti3 O7 Ti4 102.00(12) . . ?
C78 O8 Ti3 165.5(3) . . ?
Ti3 O9 Ti1 140.13(19) . . ?
Ti3 O9 Ti2 103.18(14) . . ?
Ti1 O9 Ti2 109.02(14) . . ?
Ti2 O10 Ti4 142.96(18) . . ?
Ti2 O10 Ti3 102.39(14) . . ?
Ti4 O10 Ti3 109.33(13) . . ?
O1 C1 C6 121.2(4) . . ?
O1 C1 C2 117.2(4) . . ?
C6 C1 C2 121.6(4) . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 C88 121.1(4) . . ?
C1 C2 C88 120.4(4) . . ?
C2 C3 C4 122.0(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 117.2(5) . . ?
C5 C4 C7 123.2(6) . . ?
C3 C4 C7 119.5(5) . . ?
C4 C5 C6 124.2(5) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C1 C6 C5 116.5(5) . . ?
C1 C6 C11 124.4(4) . . ?
C5 C6 C11 119.1(4) . . ?
C10 C7 C8 111.0(7) . . ?
C10 C7 C4 111.8(6) . . ?
C8 C7 C4 106.2(7) . . ?
C10 C7 C9 109.8(8) . . ?
C8 C7 C9 110.0(7) . . ?
C4 C7 C9 107.9(6) . . ?
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 . . ?
C6 C11 C13 111.8(5) . . ?
C6 C11 H11A 109.3 . . ?
C13 C11 H11A 109.3 . . ?
C6 C11 H11B 109.3 . . ?
C13 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 C17 118.5(4) . . ?
O2 C12 C13 118.0(4) . . ?
C17 C12 C13 123.4(4) . . ?
C12 C13 C14 117.0(5) . . ?
C12 C13 C11 120.3(4) . . ?
C14 C13 C11 122.6(4) . . ?
C13 C14 C15 122.0(5) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 117.3(5) . . ?
C16 C15 C18 121.7(5) . . ?
C14 C15 C18 121.0(5) . . ?
C17 C16 C15 122.5(5) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C12 C17 C16 117.6(5) . . ?
C12 C17 C22 119.8(4) . . ?
C16 C17 C22 122.6(5) . . ?
C20X C18 C15 113.9(10) . . ?
C19 C18 C15 110.7(7) . . ?
C19 C18 C20 113.0(8) . . ?
C15 C18 C20 113.4(6) . . ?
C20X C18 C21X 112.9(11) . . ?
C15 C18 C21X 112.2(7) . . ?
C20X C18 C19X 110.8(12) . . ?
C15 C18 C19X 103.2(7) . . ?
C21X C18 C19X 102.8(13) . . ?
C19 C18 C21 110.2(9) . . ?
C15 C18 C21 106.9(6) . . ?
C20 C18 C21 102.2(8) . . ?
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 . . ?
C18 C19X H19D 109.5 . . ?
C18 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18 C20X H20D 109.5 . . ?
C18 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18 C21X H21D 109.5 . . ?
C18 C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18 C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C17 C22 C24 113.2(4) . . ?
C17 C22 H22A 108.9 . . ?
C24 C22 H22A 108.9 . . ?
C17 C22 H22B 108.9 . . ?
C24 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
O3 C23 C24 119.3(4) . . ?
O3 C23 C28 119.9(4) . . ?
C24 C23 C28 120.7(4) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 C22 117.9(4) . . ?
C23 C24 C22 123.7(4) . . ?
C26 C25 C24 122.8(4) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C27 117.3(4) . . ?
C25 C26 C29 121.9(4) . . ?
C27 C26 C29 120.8(4) . . ?
C26 C27 C28 122.4(4) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C23 118.4(4) . . ?
C27 C28 C33 117.2(4) . . ?
C23 C28 C33 124.4(4) . . ?
C30 C29 C31 113.4(6) . . ?
C30 C29 C26 113.2(5) . . ?
C31 C29 C26 108.6(5) . . ?
C30 C29 C32 106.8(6) . . ?
C31 C29 C32 105.4(7) . . ?
C26 C29 C32 109.1(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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 . . ?
C35 C33 C28 112.8(4) . . ?
C35 C33 H33A 109.0 . . ?
C28 C33 H33A 109.0 . . ?
C35 C33 H33B 109.0 . . ?
C28 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
O4 C34 C39 119.5(4) . . ?
O4 C34 C35 118.0(4) . . ?
C39 C34 C35 122.5(4) . . ?
C36 C35 C34 118.3(4) . . ?
C36 C35 C33 122.0(4) . . ?
C34 C35 C33 119.8(4) . . ?
C35 C36 C37 121.6(4) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 117.6(4) . . ?
C38 C37 C40 124.1(4) . . ?
C36 C37 C40 118.3(4) . . ?
C37 C38 C39 122.9(4) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C34 C39 C38 117.0(4) . . ?
C34 C39 C44 121.3(4) . . ?
C38 C39 C44 121.7(4) . . ?
C43 C40 C42 109.0(5) . . ?
C43 C40 C37 111.3(4) . . ?
C42 C40 C37 111.1(4) . . ?
C43 C40 C41 108.8(5) . . ?
C42 C40 C41 108.8(4) . . ?
C37 C40 C41 107.8(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 . . ?
C39 C44 C46 113.4(4) . . ?
C39 C44 H44A 108.9 . . ?
C46 C44 H44A 108.9 . . ?
C39 C44 H44B 108.9 . . ?
C46 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
O5 C45 C46 117.7(4) . . ?
O5 C45 C50 122.3(4) . . ?
C46 C45 C50 120.1(4) . . ?
C47 C46 C45 119.0(4) . . ?
C47 C46 C44 120.9(4) . . ?
C45 C46 C44 120.1(4) . . ?
C46 C47 C48 122.0(4) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C49 C48 C47 116.8(4) . . ?
C49 C48 C51 119.6(4) . . ?
C47 C48 C51 123.6(4) . . ?
C50 C49 C48 123.7(4) . . ?
C50 C49 H49 118.2 . . ?
C48 C49 H49 118.2 . . ?
C49 C50 C45 118.3(4) . . ?
C49 C50 C55 117.9(4) . . ?
C45 C50 C55 123.8(4) . . ?
C54 C51 C52 110.9(5) . . ?
C54 C51 C48 112.7(4) . . ?
C52 C51 C48 109.9(5) . . ?
C54 C51 C53 107.3(5) . . ?
C52 C51 C53 106.8(6) . . ?
C48 C51 C53 109.1(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C50 112.1(4) . . ?
C57 C55 H55A 109.2 . . ?
C50 C55 H55A 109.2 . . ?
C57 C55 H55B 109.2 . . ?
C50 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
O6 C56 C57 119.2(4) . . ?
O6 C56 C61 117.9(4) . . ?
C57 C56 C61 122.8(4) . . ?
C56 C57 C58 117.0(4) . . ?
C56 C57 C55 118.6(4) . . ?
C58 C57 C55 124.3(4) . . ?
C59 C58 C57 122.4(4) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C58 C59 C60 118.3(4) . . ?
C58 C59 C62 123.6(4) . . ?
C60 C59 C62 118.1(4) . . ?
C61 C60 C59 122.0(4) . . ?
C61 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
C60 C61 C56 117.4(4) . . ?
C60 C61 C66 123.0(4) . . ?
C56 C61 C66 119.4(4) . . ?
C63 C62 C64 110.2(5) . . ?
C63 C62 C59 111.5(4) . . ?
C64 C62 C59 110.3(4) . . ?
C63 C62 C65 109.0(5) . . ?
C64 C62 C65 107.8(5) . . ?
C59 C62 C65 108.0(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 C68 114.3(4) . . ?
C61 C66 H66A 108.7 . . ?
C68 C66 H66A 108.7 . . ?
C61 C66 H66B 108.7 . . ?
C68 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
O7 C67 C72 120.5(4) . . ?
O7 C67 C68 119.0(4) . . ?
C72 C67 C68 120.5(4) . . ?
C69 C68 C67 118.6(4) . . ?
C69 C68 C66 118.2(4) . . ?
C67 C68 C66 123.2(4) . . ?
C68 C69 C70 122.6(4) . . ?
C68 C69 H69 118.7 . . ?
C70 C69 H69 118.7 . . ?
C71 C70 C69 117.2(4) . . ?
C71 C70 C73 123.1(4) . . ?
C69 C70 C73 119.8(4) . . ?
C70 C71 C72 122.5(4) . . ?
C70 C71 H71 118.7 . . ?
C72 C71 H71 118.7 . . ?
C67 C72 C71 118.5(4) . . ?
C67 C72 C77 123.9(4) . . ?
C71 C72 C77 117.6(4) . . ?
C76 C73 C75 108.5(4) . . ?
C76 C73 C70 111.4(4) . . ?
C75 C73 C70 110.0(4) . . ?
C76 C73 C74 109.1(4) . . ?
C75 C73 C74 109.2(4) . . ?
C70 C73 C74 108.6(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 C79 111.0(3) . . ?
C72 C77 H77A 109.4 . . ?
C79 C77 H77A 109.4 . . ?
C72 C77 H77B 109.4 . . ?
C79 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
O8 C78 C79 118.9(4) . . ?
O8 C78 C83 118.7(4) . . ?
C79 C78 C83 122.4(4) . . ?
C80 C79 C78 118.1(4) . . ?
C80 C79 C77 121.9(4) . . ?
C78 C79 C77 120.0(4) . . ?
C79 C80 C81 122.0(4) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 H80 119.0 . . ?
C82 C81 C80 117.3(4) . . ?
C82 C81 C84 122.8(4) . . ?
C80 C81 C84 119.9(4) . . ?
C83 C82 C81 122.4(4) . . ?
C83 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C82 C83 C78 117.6(4) . . ?
C82 C83 C88 120.3(4) . . ?
C78 C83 C88 122.1(4) . . ?
C85 C84 C81 109.4(4) . . ?
C85 C84 C86 109.9(5) . . ?
C81 C84 C86 112.4(5) . . ?
C85 C84 C87 107.9(5) . . ?
C81 C84 C87 109.3(4) . . ?
C86 C84 C87 107.8(5) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C2 C88 C83 111.1(4) . . ?
C2 C88 H88A 109.4 . . ?
C83 C88 H88A 109.4 . . ?
C2 C88 H88B 109.4 . . ?
C83 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
C89 N1 Ti1 167.8(5) . . ?
N1 C89 C90X 167(2) . . ?
N1 C89 C90 151(2) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C90X H90D 109.5 . . ?
C89 C90X H90E 109.5 . . ?
H90D C90X H90E 109.5 . . ?
C89 C90X H90F 109.5 . . ?
H90D C90X H90F 109.5 . . ?
H90E C90X H90F 109.5 . . ?
C91 N2 Ti4 143.3(4) . . ?
N2 C91 C92 177.4(6) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O12 Ti5 O11 99.31(15) . . ?
O12 Ti5 N2A 88.58(16) . . ?
O11 Ti5 N2A 169.49(18) . . ?
O12 Ti5 N1A 171.89(15) . . ?
O11 Ti5 N1A 88.65(15) . . ?
N2A Ti5 N1A 83.33(16) . . ?
O12 Ti5 Cl6 94.75(13) . . ?
O11 Ti5 Cl6 99.78(11) . . ?
N2A Ti5 Cl6 86.36(16) . . ?
N1A Ti5 Cl6 85.34(12) . . ?
O12 Ti5 Cl5 96.83(13) . . ?
O11 Ti5 Cl5 90.70(11) . . ?
N2A Ti5 Cl5 81.42(16) . . ?
N1A Ti5 Cl5 81.43(12) . . ?
Cl6 Ti5 Cl5 162.91(7) . . ?
O13 Ti6 O14 96.12(15) . . ?
O13 Ti6 N4A 92.75(15) . . ?
O14 Ti6 N4A 169.60(16) . . ?
O13 Ti6 N3A 173.17(16) . . ?
O14 Ti6 N3A 88.97(15) . . ?
N4A Ti6 N3A 81.77(15) . . ?
O13 Ti6 Cl8 96.65(14) . . ?
O14 Ti6 Cl8 97.96(13) . . ?
N4A Ti6 Cl8 86.35(13) . . ?
N3A Ti6 Cl8 87.12(12) . . ?
O13 Ti6 Cl7 90.62(13) . . ?
O14 Ti6 Cl7 93.15(12) . . ?
N4A Ti6 Cl7 81.32(12) . . ?
N3A Ti6 Cl7 84.54(12) . . ?
Cl8 Ti6 Cl7 165.98(7) . . ?
O15 Ti7 O16 98.42(15) . . ?
O15 Ti7 O19 92.65(15) . . ?
O16 Ti7 O19 164.48(15) . . ?
O15 Ti7 N5A 173.91(15) . . ?
O16 Ti7 N5A 87.47(15) . . ?
O19 Ti7 N5A 81.27(16) . . ?
O15 Ti7 Cl10 94.56(11) . . ?
O16 Ti7 Cl10 99.14(11) . . ?
O19 Ti7 Cl10 90.73(13) . . ?
N5A Ti7 Cl10 85.99(12) . . ?
O15 Ti7 Cl9 95.39(12) . . ?
O16 Ti7 Cl9 87.20(10) . . ?
O19 Ti7 Cl9 80.94(13) . . ?
N5A Ti7 Cl9 83.29(12) . . ?
Cl10 Ti7 Cl9 167.29(6) . . ?
C1A O11 Ti5 149.3(3) . . ?
C12A O12 Ti5 155.4(3) . . ?
C23A O13 Ti6 157.5(3) . . ?
C34A O14 Ti6 141.5(3) . . ?
C45A O15 Ti7 163.2(3) . . ?
C56A O16 Ti7 139.9(3) . . ?
C67A O17 H17 109.5 . . ?
C78A O18 H18 109.5 . . ?
O11 C1A C6A 119.6(4) . . ?
O11 C1A C2A 118.2(4) . . ?
C6A C1A C2A 122.1(4) . . ?
C3A C2A C1A 116.9(4) . . ?
C3A C2A C88A 123.4(4) . . ?
C1A C2A C88A 119.5(4) . . ?
C2A C3A C4A 123.1(5) . . ?
C2A C3A H3A 118.4 . . ?
C4A C3A H3A 118.4 . . ?
C5A C4A C3A 116.8(5) . . ?
C5A C4A C7A 122.7(5) . . ?
C3A C4A C7A 120.4(5) . . ?
C6A C5A C4A 122.7(5) . . ?
C6A C5A H5A 118.6 . . ?
C4A C5A H5A 118.6 . . ?
C5A C6A C1A 118.2(4) . . ?
C5A C6A C11A 120.4(4) . . ?
C1A C6A C11A 121.4(4) . . ?
C8A C7A C10A 110.1(7) . . ?
C8A C7A C9A 109.3(6) . . ?
C10A C7A C9A 107.0(6) . . ?
C8A C7A C4A 108.3(6) . . ?
C10A C7A C4A 111.8(5) . . ?
C9A C7A C4A 110.4(5) . . ?
C7A C8A H8D 109.5 . . ?
C7A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C7A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C7A C9A H9D 109.5 . . ?
C7A C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
C7A C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C6A C11A C13A 112.7(4) . . ?
C6A C11A H11C 109.0 . . ?
C13A C11A H11C 109.0 . . ?
C6A C11A H11D 109.0 . . ?
C13A C11A H11D 109.0 . . ?
H11C C11A H11D 107.8 . . ?
O12 C12A C17A 118.5(4) . . ?
O12 C12A C13A 120.2(4) . . ?
C17A C12A C13A 121.4(4) . . ?
C14A C13A C12A 117.4(4) . . ?
C14A C13A C11A 121.9(4) . . ?
C12A C13A C11A 120.6(4) . . ?
C13A C14A C15A 122.8(4) . . ?
C13A C14A H14A 118.6 . . ?
C15A C14A H14A 118.6 . . ?
C16A C15A C14A 117.4(5) . . ?
C16A C15A C18A 119.8(5) . . ?
C14A C15A C18A 122.8(5) . . ?
C17A C16A C15A 122.5(4) . . ?
C17A C16A H16A 118.8 . . ?
C15A C16A H16A 118.8 . . ?
C16A C17A C12A 118.1(4) . . ?
C16A C17A C22A 124.0(4) . . ?
C12A C17A C22A 117.9(4) . . ?
C19A C18A C15A 112.8(5) . . ?
C19A C18A C21A 109.7(6) . . ?
C15A C18A C21A 109.9(5) . . ?
C19A C18A C20A 107.2(7) . . ?
C15A C18A C20A 107.9(6) . . ?
C21A C18A C20A 109.3(7) . . ?
C18A C19A H19G 109.5 . . ?
C18A C19A H19H 109.5 . . ?
H19G C19A H19H 109.5 . . ?
C18A C19A H19I 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
C18A C20A H20G 109.5 . . ?
C18A C20A H20H 109.5 . . ?
H20G C20A H20H 109.5 . . ?
C18A C20A H20I 109.5 . . ?
H20G C20A H20I 109.5 . . ?
H20H C20A H20I 109.5 . . ?
C18A C21A H21G 109.5 . . ?
C18A C21A H21H 109.5 . . ?
H21G C21A H21H 109.5 . . ?
C18A C21A H21I 109.5 . . ?
H21G C21A H21I 109.5 . . ?
H21H C21A H21I 109.5 . . ?
C17A C22A C24A 113.9(4) . . ?
C17A C22A H22C 108.8 . . ?
C24A C22A H22C 108.8 . . ?
C17A C22A H22D 108.8 . . ?
C24A C22A H22D 108.8 . . ?
H22C C22A H22D 107.7 . . ?
O13 C23A C24A 118.9(4) . . ?
O13 C23A C28A 118.5(5) . . ?
C24A C23A C28A 122.7(5) . . ?
C25A C24A C23A 118.0(4) . . ?
C25A C24A C22A 121.2(5) . . ?
C23A C24A C22A 120.7(5) . . ?
C24A C25A C26A 122.9(5) . . ?
C24A C25A H25A 118.6 . . ?
C26A C25A H25A 118.6 . . ?
C27A C26A C25A 116.3(5) . . ?
C27A C26A C29A 120.5(5) . . ?
C25A C26A C29A 123.2(5) . . ?
C28A C27A C26A 123.3(5) . . ?
C28A C27A H27A 118.4 . . ?
C26A C27A H27A 118.4 . . ?
C27A C28A C23A 116.7(5) . . ?
C27A C28A C33A 121.9(4) . . ?
C23A C28A C33A 121.4(5) . . ?
C31A C29A C26A 110.1(8) . . ?
C31A C29A C30A 112.1(7) . . ?
C26A C29A C30A 113.4(5) . . ?
C31A C29A C32A 109.3(7) . . ?
C26A C29A C32A 108.3(6) . . ?
C30A C29A C32A 103.3(8) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C28A C33A C35A 111.6(5) . . ?
C28A C33A H33C 109.3 . . ?
C35A C33A H33C 109.3 . . ?
C28A C33A H33D 109.3 . . ?
C35A C33A H33D 109.3 . . ?
H33C C33A H33D 108.0 . . ?
O14 C34A C39A 118.4(4) . . ?
O14 C34A C35A 120.6(4) . . ?
C39A C34A C35A 121.1(4) . . ?
C36A C35A C34A 117.6(4) . . ?
C36A C35A C33A 120.6(4) . . ?
C34A C35A C33A 121.7(4) . . ?
C37A C36A C35A 123.5(4) . . ?
C37A C36A H36A 118.3 . . ?
C35A C36A H36A 118.3 . . ?
C36A C37A C38A 116.5(4) . . ?
C36A C37A C40A 124.1(4) . . ?
C38A C37A C40A 119.4(4) . . ?
C39A C38A C37A 123.0(4) . . ?
C39A C38A H38A 118.5 . . ?
C37A C38A H38A 118.5 . . ?
C38A C39A C34A 118.4(4) . . ?
C38A C39A C44A 121.0(4) . . ?
C34A C39A C44A 120.4(4) . . ?
C37A C40A C41A 112.1(4) . . ?
C37A C40A C42A 109.4(4) . . ?
C41A C40A C42A 108.1(4) . . ?
C37A C40A C43A 110.1(4) . . ?
C41A C40A C43A 107.9(5) . . ?
C42A C40A C43A 109.2(4) . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A C43A H43D 109.5 . . ?
C40A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C40A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C46A C44A C39A 117.2(4) . . ?
C46A C44A H44C 108.0 . . ?
C39A C44A H44C 108.0 . . ?
C46A C44A H44D 108.0 . . ?
C39A C44A H44D 108.0 . . ?
H44C C44A H44D 107.2 . . ?
O15 C45A C50A 119.7(4) . . ?
O15 C45A C46A 118.3(4) . . ?
C50A C45A C46A 122.0(4) . . ?
C47A C46A C45A 117.5(4) . . ?
C47A C46A C44A 125.4(4) . . ?
C45A C46A C44A 117.1(4) . . ?
C46A C47A C48A 122.0(4) . . ?
C46A C47A H47A 119.0 . . ?
C48A C47A H47A 119.0 . . ?
C49A C48A C47A 117.8(4) . . ?
C49A C48A C51A 119.0(4) . . ?
C47A C48A C51A 123.1(4) . . ?
C50A C49A C48A 122.4(4) . . ?
C50A C49A H49A 118.8 . . ?
C48A C49A H49A 118.8 . . ?
C49A C50A C45A 118.1(4) . . ?
C49A C50A C55A 121.3(4) . . ?
C45A C50A C55A 120.6(4) . . ?
C52A C51A C48A 113.2(5) . . ?
C52A C51A C54A 109.5(5) . . ?
C48A C51A C54A 109.8(4) . . ?
C52A C51A C53A 108.7(5) . . ?
C48A C51A C53A 108.9(5) . . ?
C54A C51A C53A 106.5(5) . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51A C53A H53D 109.5 . . ?
C51A C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C51A C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C51A C54A H54D 109.5 . . ?
C51A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C51A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C50A C55A C57A 114.3(4) . . ?
C50A C55A H55C 108.7 . . ?
C57A C55A H55C 108.7 . . ?
C50A C55A H55D 108.7 . . ?
C57A C55A H55D 108.7 . . ?
H55C C55A H55D 107.6 . . ?
O16 C56A C57A 121.1(4) . . ?
O16 C56A C61A 118.2(4) . . ?
C57A C56A C61A 120.6(4) . . ?
C56A C57A C58A 119.3(4) . . ?
C56A C57A C55A 121.5(4) . . ?
C58A C57A C55A 119.1(4) . . ?
C57A C58A C59A 121.9(4) . . ?
C57A C58A H58A 119.0 . . ?
C59A C58A H58A 119.0 . . ?
C60A C59A C58A 116.8(4) . . ?
C60A C59A C62A 121.6(4) . . ?
C58A C59A C62A 121.6(4) . . ?
C61A C60A C59A 123.6(4) . . ?
C61A C60A H60A 118.2 . . ?
C59A C60A H60A 118.2 . . ?
C60A C61A C56A 117.8(4) . . ?
C60A C61A C66A 122.6(4) . . ?
C56A C61A C66A 119.3(4) . . ?
C64A C62A C63A 116.2(8) . . ?
C64A C62A C59A 110.5(6) . . ?
C64X C62A C59A 118.6(7) . . ?
C63A C62A C59A 114.0(6) . . ?
C64X C62A C65X 111.8(8) . . ?
C59A C62A C65X 111.7(7) . . ?
C64A C62A C65A 105.0(8) . . ?
C63A C62A C65A 105.0(8) . . ?
C59A C62A C65A 104.8(6) . . ?
C64X C62A C63X 104.4(9) . . ?
C59A C62A C63X 107.1(6) . . ?
C65X C62A C63X 101.3(9) . . ?
C62A C63A H63D 109.5 . . ?
C62A C63A H63E 109.5 . . ?
H63D C63A H63E 109.5 . . ?
C62A C63A H63F 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62A C64A H64D 109.5 . . ?
C62A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C62A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C62A C65A H65D 109.5 . . ?
C62A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C62A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62A C63X H63G 109.5 . . ?
C62A C63X H63H 109.5 . . ?
H63G C63X H63H 109.5 . . ?
C62A C63X H63I 109.5 . . ?
H63G C63X H63I 109.5 . . ?
H63H C63X H63I 109.5 . . ?
C62A C64X H64G 109.5 . . ?
C62A C64X H64H 109.5 . . ?
H64G C64X H64H 109.5 . . ?
C62A C64X H64I 109.5 . . ?
H64G C64X H64I 109.5 . . ?
H64H C64X H64I 109.5 . . ?
C62A C65X H65G 109.5 . . ?
C62A C65X H65H 109.5 . . ?
H65G C65X H65H 109.5 . . ?
C62A C65X H65I 109.5 . . ?
H65G C65X H65I 109.5 . . ?
H65H C65X H65I 109.5 . . ?
C68A C66A C61A 113.6(4) . . ?
C68A C66A H66C 108.9 . . ?
C61A C66A H66C 108.9 . . ?
C68A C66A H66D 108.9 . . ?
C61A C66A H66D 108.9 . . ?
H66C C66A H66D 107.7 . . ?
O17 C67A C72A 117.1(4) . . ?
O17 C67A C68A 120.5(4) . . ?
C72A C67A C68A 122.4(4) . . ?
C69A C68A C67A 117.5(4) . . ?
C69A C68A C66A 119.4(4) . . ?
C67A C68A C66A 122.7(4) . . ?
C68A C69A C70A 123.4(4) . . ?
C68A C69A H69A 118.3 . . ?
C70A C69A H69A 118.3 . . ?
C71A C70A C69A 116.1(5) . . ?
C71A C70A C73A 123.1(5) . . ?
C69A C70A C73A 120.8(4) . . ?
C70A C71A C72A 123.2(5) . . ?
C70A C71A H71A 118.4 . . ?
C72A C71A H71A 118.4 . . ?
C67A C72A C71A 117.3(4) . . ?
C67A C72A C77A 122.8(4) . . ?
C71A C72A C77A 119.8(4) . . ?
C75A C73A C76A 108.7(5) . . ?
C75A C73A C70A 109.2(6) . . ?
C76A C73A C70A 112.1(4) . . ?
C75A C73A C74A 111.5(7) . . ?
C76A C73A C74A 105.0(6) . . ?
C70A C73A C74A 110.3(4) . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C73A C75A H75D 109.5 . . ?
C73A C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C73A C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C73A C76A H76D 109.5 . . ?
C73A C76A H76E 109.5 . . ?
H76D C76A H76E 109.5 . . ?
C73A C76A H76F 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C72A C77A C79A 115.9(5) . . ?
C72A C77A H77C 108.3 . . ?
C79A C77A H77C 108.3 . . ?
C72A C77A H77D 108.3 . . ?
C79A C77A H77D 108.3 . . ?
H77C C77A H77D 107.4 . . ?
O18 C78A C83A 116.2(4) . . ?
O18 C78A C79A 121.9(4) . . ?
C83A C78A C79A 121.9(4) . . ?
C80A C79A C78A 117.8(4) . . ?
C80A C79A C77A 119.9(4) . . ?
C78A C79A C77A 122.2(4) . . ?
C79A C80A C81A 123.3(5) . . ?
C79A C80A H80A 118.4 . . ?
C81A C80A H80A 118.4 . . ?
C82A C81A C80A 116.7(4) . . ?
C82A C81A C84A 121.1(5) . . ?
C80A C81A C84A 122.2(5) . . ?
C81A C82A C83A 122.2(5) . . ?
C81A C82A H82A 118.9 . . ?
C83A C82A H82A 118.9 . . ?
C78A C83A C82A 118.1(4) . . ?
C78A C83A C88A 122.2(4) . . ?
C82A C83A C88A 119.7(4) . . ?
C85A C84A C86A 114.1(12) . . ?
C86X C84A C81A 117.2(12) . . ?
C85A C84A C81A 114.0(9) . . ?
C86A C84A C81A 109.0(10) . . ?
C86X C84A C87X 119.3(10) . . ?
C81A C84A C87X 110.6(7) . . ?
C85A C84A C87A 108.9(11) . . ?
C86A C84A C87A 102.3(10) . . ?
C81A C84A C87A 107.7(7) . . ?
C86X C84A C85X 108.3(12) . . ?
C81A C84A C85X 103.0(8) . . ?
C87X C84A C85X 94.4(11) . . ?
C84A C85A H85D 109.5 . . ?
C84A C85A H85E 109.5 . . ?
H85D C85A H85E 109.5 . . ?
C84A C85A H85F 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
C84A C86A H86D 109.5 . . ?
C84A C86A H86E 109.5 . . ?
H86D C86A H86E 109.5 . . ?
C84A C86A H86F 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C84A C87A H87D 109.5 . . ?
C84A C87A H87E 109.5 . . ?
H87D C87A H87E 109.5 . . ?
C84A C87A H87F 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C84A C85X H85G 109.5 . . ?
C84A C85X H85H 109.5 . . ?
H85G C85X H85H 109.5 . . ?
C84A C85X H85I 109.5 . . ?
H85G C85X H85I 109.5 . . ?
H85H C85X H85I 109.5 . . ?
C84A C86X H86G 109.5 . . ?
C84A C86X H86H 109.5 . . ?
H86G C86X H86H 109.5 . . ?
C84A C86X H86I 109.5 . . ?
H86G C86X H86I 109.5 . . ?
H86H C86X H86I 109.5 . . ?
C84A C87X H87G 109.5 . . ?
C84A C87X H87H 109.5 . . ?
H87G C87X H87H 109.5 . . ?
C84A C87X H87I 109.5 . . ?
H87G C87X H87I 109.5 . . ?
H87H C87X H87I 109.5 . . ?
C83A C88A C2A 114.1(4) . . ?
C83A C88A H88C 108.7 . . ?
C2A C88A H88C 108.7 . . ?
C83A C88A H88D 108.7 . . ?
C2A C88A H88D 108.7 . . ?
H88C C88A H88D 107.6 . . ?
C89A N1A Ti5 176.1(4) . . ?
N1A C89A C90A 178.6(6) . . ?
C89A C90A H90G 109.5 . . ?
C89A C90A H90H 109.5 . . ?
H90G C90A H90H 109.5 . . ?
C89A C90A H90I 109.5 . . ?
H90G C90A H90I 109.5 . . ?
H90H C90A H90I 109.5 . . ?
C91A N2A Ti5 164.2(5) . . ?
N2A C91A C92A 177.6(8) . . ?
C91A C92A H92D 109.5 . . ?
C91A C92A H92E 109.5 . . ?
H92D C92A H92E 109.5 . . ?
C91A C92A H92F 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
C93A N3A Ti6 128.6(4) . . ?
N3A C93A C94A 114.4(6) . . ?
C95X N4A Ti6 128.9(8) . . ?
C95A N4A Ti6 130.4(6) . . ?
C96A C95A N4A 126.7(11) . . ?
C95A C96A H96D 109.5 . . ?
C95A C96A H96E 109.5 . . ?
H96D C96A H96E 109.5 . . ?
C95A C96A H96F 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
N4A C95X C96X 168.9(15) . . ?
C95X C96X H96G 109.5 . . ?
C95X C96X H96H 109.5 . . ?
H96G C96X H96H 109.5 . . ?
C95X C96X H96I 109.5 . . ?
H96G C96X H96I 109.5 . . ?
H96H C96X H96I 109.5 . . ?
C97A N5A Ti7 177.1(4) . . ?
N5A C97A C98A 179.4(6) . . ?
C97A C98A H98G 109.5 . . ?
C97A C98A H98H 109.5 . . ?
H98G C98A H98H 109.5 . . ?
C97A C98A H98I 109.5 . . ?
H98G C98A H98I 109.5 . . ?
H98H C98A H98I 109.5 . . ?
N4 C95 C96 179.2(17) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N5 C97 C98 178.6(7) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N6 C99 C100 178.5(10) . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 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 O2 1.796(3) . ?
Ti1 O1 1.798(3) . ?
Ti1 O9 1.958(3) . ?
Ti1 O3 2.185(3) . ?
Ti1 N1 2.269(5) . ?
Ti1 Cl1 2.3109(17) . ?
Ti1 Ti2 3.2186(12) . ?
Ti2 O4 1.769(3) . ?
Ti2 O10 1.896(3) . ?
Ti2 O3 1.944(3) . ?
Ti2 O9 1.995(3) . ?
Ti2 Cl2 2.133(3) . ?
Ti2 Ti3 3.0318(10) . ?
Ti3 O8 1.772(3) . ?
Ti3 O9 1.873(3) . ?
Ti3 O7 1.927(3) . ?
Ti3 O10 1.994(3) . ?
Ti3 Cl3 2.2096(18) . ?
Ti3 Ti4 3.2195(11) . ?
Ti4 O6 1.814(3) . ?
Ti4 O5 1.818(3) . ?
Ti4 O10 1.952(3) . ?
Ti4 O7 2.210(3) . ?
Ti4 N2 2.275(4) . ?
Ti4 Cl4 2.2843(15) . ?
O1 C1 1.382(5) . ?
O2 C12 1.367(5) . ?
O3 C23 1.396(5) . ?
O4 C34 1.377(5) . ?
O5 C45 1.366(5) . ?
O6 C56 1.359(5) . ?
O7 C67 1.391(5) . ?
O8 C78 1.363(5) . ?
C1 C6 1.391(7) . ?
C1 C2 1.404(7) . ?
C2 C3 1.384(7) . ?
C2 C88 1.506(7) . ?
C3 C4 1.396(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(8) . ?
C4 C7 1.568(8) . ?
C5 C6 1.402(7) . ?
C5 H5 0.9500 . ?
C6 C11 1.510(7) . ?
C7 C10 1.484(11) . ?
C7 C8 1.551(13) . ?
C7 C9 1.569(12) . ?
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 1.517(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.379(7) . ?
C12 C13 1.384(7) . ?
C13 C14 1.399(7) . ?
C14 C15 1.406(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(8) . ?
C15 C18 1.533(7) . ?
C16 C17 1.387(7) . ?
C16 H16 0.9500 . ?
C17 C22 1.510(7) . ?
C18 C20X 1.443(17) . ?
C18 C19 1.487(12) . ?
C18 C20 1.536(12) . ?
C18 C21X 1.562(14) . ?
C18 C19X 1.593(14) . ?
C18 C21 1.597(11) . ?
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 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.515(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.400(6) . ?
C23 C28 1.400(6) . ?
C24 C25 1.393(6) . ?
C25 C26 1.386(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(6) . ?
C26 C29 1.534(6) . ?
C27 C28 1.397(6) . ?
C27 H27 0.9500 . ?
C28 C33 1.513(6) . ?
C29 C30 1.474(8) . ?
C29 C31 1.492(9) . ?
C29 C32 1.537(10) . ?
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 1.509(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.390(6) . ?
C34 C35 1.397(6) . ?
C35 C36 1.381(6) . ?
C36 C37 1.408(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(7) . ?
C37 C40 1.548(7) . ?
C38 C39 1.395(6) . ?
C38 H38 0.9500 . ?
C39 C44 1.500(6) . ?
C40 C43 1.522(9) . ?
C40 C42 1.541(7) . ?
C40 C41 1.548(8) . ?
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 . ?
C44 C46 1.522(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.407(6) . ?
C45 C50 1.407(6) . ?
C46 C47 1.392(6) . ?
C47 C48 1.396(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(6) . ?
C48 C51 1.521(6) . ?
C49 C50 1.374(6) . ?
C49 H49 0.9500 . ?
C50 C55 1.527(6) . ?
C51 C54 1.512(7) . ?
C51 C52 1.518(9) . ?
C51 C53 1.574(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.504(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.389(6) . ?
C56 C61 1.409(6) . ?
C57 C58 1.399(6) . ?
C58 C59 1.391(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(6) . ?
C59 C62 1.542(6) . ?
C60 C61 1.386(6) . ?
C60 H60 0.9500 . ?
C61 C66 1.500(6) . ?
C62 C63 1.529(8) . ?
C62 C64 1.537(8) . ?
C62 C65 1.545(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.515(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.399(6) . ?
C67 C68 1.402(6) . ?
C68 C69 1.387(6) . ?
C69 C70 1.399(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.382(6) . ?
C70 C73 1.538(6) . ?
C71 C72 1.402(6) . ?
C71 H71 0.9500 . ?
C72 C77 1.516(6) . ?
C73 C76 1.509(7) . ?
C73 C75 1.528(7) . ?
C73 C74 1.540(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.523(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.385(6) . ?
C78 C83 1.396(6) . ?
C79 C80 1.384(6) . ?
C80 C81 1.407(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.396(7) . ?
C81 C84 1.531(7) . ?
C82 C83 1.387(7) . ?
C82 H82 0.9500 . ?
C83 C88 1.507(7) . ?
C84 C85 1.522(7) . ?
C84 C86 1.538(8) . ?
C84 C87 1.548(8) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N1 C89 1.037(8) . ?
C89 C90X 1.547(15) . ?
C89 C90 1.575(17) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90X H90D 0.9800 . ?
C90X H90E 0.9800 . ?
C90X H90F 0.9800 . ?
N2 C91 1.180(6) . ?
C91 C92 1.444(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
Ti5 O12 1.769(3) . ?
Ti5 O11 1.780(3) . ?
Ti5 N2A 2.205(4) . ?
Ti5 N1A 2.233(4) . ?
Ti5 Cl6 2.3331(17) . ?
Ti5 Cl5 2.3707(19) . ?
Ti6 O13 1.785(4) . ?
Ti6 O14 1.815(3) . ?
Ti6 N4A 2.158(4) . ?
Ti6 N3A 2.165(4) . ?
Ti6 Cl8 2.3229(19) . ?
Ti6 Cl7 2.3904(17) . ?
Ti7 O15 1.776(3) . ?
Ti7 O16 1.803(3) . ?
Ti7 O19 2.104(4) . ?
Ti7 N5A 2.237(4) . ?
Ti7 Cl10 2.3155(16) . ?
Ti7 Cl9 2.4734(15) . ?
O11 C1A 1.369(5) . ?
O12 C12A 1.358(6) . ?
O13 C23A 1.361(6) . ?
O14 C34A 1.365(6) . ?
O15 C45A 1.350(5) . ?
O16 C56A 1.358(6) . ?
O17 C67A 1.387(5) . ?
O17 H17 0.8400 . ?
O18 C78A 1.378(5) . ?
O18 H18 0.8400 . ?
C1A C6A 1.398(6) . ?
C1A C2A 1.401(6) . ?
C2A C3A 1.390(7) . ?
C2A C88A 1.524(7) . ?
C3A C4A 1.409(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(7) . ?
C4A C7A 1.534(8) . ?
C5A C6A 1.385(7) . ?
C5A H5A 0.9500 . ?
C6A C11A 1.514(6) . ?
C7A C8A 1.497(11) . ?
C7A C10A 1.531(9) . ?
C7A C9A 1.531(9) . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C13A 1.526(6) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C17A 1.398(6) . ?
C12A C13A 1.402(6) . ?
C13A C14A 1.377(7) . ?
C14A C15A 1.390(7) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.389(7) . ?
C15A C18A 1.526(8) . ?
C16A C17A 1.372(7) . ?
C16A H16A 0.9500 . ?
C17A C22A 1.522(6) . ?
C18A C19A 1.503(9) . ?
C18A C21A 1.538(9) . ?
C18A C20A 1.546(12) . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?
C20A H20G 0.9800 . ?
C20A H20H 0.9800 . ?
C20A H20I 0.9800 . ?
C21A H21G 0.9800 . ?
C21A H21H 0.9800 . ?
C21A H21I 0.9800 . ?
C22A C24A 1.527(6) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A C24A 1.369(7) . ?
C23A C28A 1.409(7) . ?
C24A C25A 1.369(7) . ?
C25A C26A 1.404(7) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.396(8) . ?
C26A C29A 1.515(9) . ?
C27A C28A 1.374(8) . ?
C27A H27A 0.9500 . ?
C28A C33A 1.506(8) . ?
C29A C31A 1.514(13) . ?
C29A C30A 1.532(11) . ?
C29A C32A 1.606(12) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A C35A 1.522(7) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C39A 1.393(6) . ?
C34A C35A 1.408(6) . ?
C35A C36A 1.393(7) . ?
C36A C37A 1.382(6) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.400(6) . ?
C37A C40A 1.525(6) . ?
C38A C39A 1.384(6) . ?
C38A H38A 0.9500 . ?
C39A C44A 1.519(6) . ?
C40A C41A 1.534(7) . ?
C40A C42A 1.537(7) . ?
C40A C43A 1.540(8) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A C46A 1.505(6) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C50A 1.399(6) . ?
C45A C46A 1.399(6) . ?
C46A C47A 1.393(7) . ?
C47A C48A 1.405(7) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.388(7) . ?
C48A C51A 1.517(7) . ?
C49A C50A 1.381(6) . ?
C49A H49A 0.9500 . ?
C50A C55A 1.504(6) . ?
C51A C52A 1.485(8) . ?
C51A C54A 1.547(8) . ?
C51A C53A 1.559(9) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A C57A 1.528(5) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C57A 1.388(6) . ?
C56A C61A 1.417(6) . ?
C57A C58A 1.392(6) . ?
C58A C59A 1.405(6) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.392(6) . ?
C59A C62A 1.513(7) . ?
C60A C61A 1.381(7) . ?
C60A H60A 0.9500 . ?
C61A C66A 1.513(6) . ?
C62A C64A 1.478(11) . ?
C62A C64X 1.490(11) . ?
C62A C63A 1.491(9) . ?
C62A C65X 1.522(11) . ?
C62A C65A 1.612(10) . ?
C62A C63X 1.626(12) . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C63X H63G 0.9800 . ?
C63X H63H 0.9800 . ?
C63X H63I 0.9800 . ?
C64X H64G 0.9800 . ?
C64X H64H 0.9800 . ?
C64X H64I 0.9800 . ?
C65X H65G 0.9800 . ?
C65X H65H 0.9800 . ?
C65X H65I 0.9800 . ?
C66A C68A 1.505(6) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C67A C72A 1.387(6) . ?
C67A C68A 1.393(7) . ?
C68A C69A 1.385(7) . ?
C69A C70A 1.398(7) . ?
C69A H69A 0.9500 . ?
C70A C71A 1.396(7) . ?
C70A C73A 1.534(7) . ?
C71A C72A 1.398(6) . ?
C71A H71A 0.9500 . ?
C72A C77A 1.521(6) . ?
C73A C75A 1.525(10) . ?
C73A C76A 1.534(9) . ?
C73A C74A 1.552(9) . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C77A C79A 1.525(7) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A C83A 1.393(7) . ?
C78A C79A 1.398(7) . ?
C79A C80A 1.381(6) . ?
C80A C81A 1.405(7) . ?
C80A H80A 0.9500 . ?
C81A C82A 1.397(7) . ?
C81A C84A 1.544(7) . ?
C82A C83A 1.403(6) . ?
C82A H82A 0.9500 . ?
C83A C88A 1.508(7) . ?
C84A C86X 1.441(15) . ?
C84A C85A 1.467(13) . ?
C84A C86A 1.500(14) . ?
C84A C87X 1.568(12) . ?
C84A C87A 1.608(12) . ?
C84A C85X 1.620(13) . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C85X H85G 0.9800 . ?
C85X H85H 0.9800 . ?
C85X H85I 0.9800 . ?
C86X H86G 0.9800 . ?
C86X H86H 0.9800 . ?
C86X H86I 0.9800 . ?
C87X H87G 0.9800 . ?
C87X H87H 0.9800 . ?
C87X H87I 0.9800 . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
N1A C89A 1.157(6) . ?
C89A C90A 1.437(7) . ?
C90A H90G 0.9800 . ?
C90A H90H 0.9800 . ?
C90A H90I 0.9800 . ?
N2A C91A 1.155(7) . ?
C91A C92A 1.466(8) . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
N3A C93A 1.436(7) . ?
C93A C94A 1.612(10) . ?
N4A C95X 1.373(10) . ?
N4A C95A 1.379(9) . ?
C95A C96A 1.371(12) . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C95X C96X 1.442(13) . ?
C96X H96G 0.9800 . ?
C96X H96H 0.9800 . ?
C96X H96I 0.9800 . ?
N5A C97A 1.152(6) . ?
C97A C98A 1.449(7) . ?
C98A H98G 0.9800 . ?
C98A H98H 0.9800 . ?
C98A H98I 0.9800 . ?
N4 C95 1.124(10) . ?
C95 C96 1.408(11) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N5 C97 1.133(7) . ?
C97 C98 1.433(8) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N6 C99 1.149(8) . ?
C99 C100 1.434(9) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C90X H90F Cl8 0.98 2.82 3.47(4) 124.4 1_545 yes
O17 H17 Cl9 0.84 2.53 3.277(4) 148.1 . yes
O18 H18 O17 0.84 1.90 2.732(4) 172.1 . yes
C90A H90G Cl1 0.98 2.73 3.669(7) 160.8 . yes
C92A H92D Cl4 0.98 2.59 3.540(10) 163.4 . yes
C98A H98I Cl1 0.98 2.51 3.460(6) 163.5 . yes
C98 H98C O6 0.98 2.46 3.218(7) 133.9 . yes
C100 H10I Cl7 0.98 2.86 3.821(9) 165.6 . yes
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
O2 Ti1 O1 C1 -41.6(6) . . . . ?
O9 Ti1 O1 C1 118.8(6) . . . . ?
N1 Ti1 O1 C1 42.5(6) . . . . ?
Cl1 Ti1 O1 C1 -145.1(6) . . . . ?
Ti2 Ti1 O1 C1 116.2(6) . . . . ?
O1 Ti1 O2 C12 62.2(5) . . . . ?
O9 Ti1 O2 C12 -80.2(5) . . . . ?
O3 Ti1 O2 C12 -112.0(5) . . . . ?
N1 Ti1 O2 C12 -19.2(4) . . . . ?
Cl1 Ti1 O2 C12 160.6(4) . . . . ?
Ti2 Ti1 O2 C12 -103.3(4) . . . . ?
O10 Ti2 O4 C34 74.6(9) . . . . ?
O3 Ti2 O4 C34 -65.4(9) . . . . ?
O9 Ti2 O4 C34 6.2(10) . . . . ?
Cl2 Ti2 O4 C34 -173.7(8) . . . . ?
Ti3 Ti2 O4 C34 61.1(9) . . . . ?
Ti1 Ti2 O4 C34 -39.7(9) . . . . ?
O6 Ti4 O5 C45 -42.6(5) . . . . ?
O10 Ti4 O5 C45 114.2(5) . . . . ?
N2 Ti4 O5 C45 38.4(5) . . . . ?
Cl4 Ti4 O5 C45 -146.0(5) . . . . ?
Ti3 Ti4 O5 C45 110.5(5) . . . . ?
O5 Ti4 O6 C56 63.6(4) . . . . ?
O10 Ti4 O6 C56 -74.6(5) . . . . ?
O7 Ti4 O6 C56 -111.8(4) . . . . ?
N2 Ti4 O6 C56 -15.7(4) . . . . ?
Cl4 Ti4 O6 C56 161.8(4) . . . . ?
Ti3 Ti4 O6 C56 -99.3(4) . . . . ?
O9 Ti3 O8 C78 89.5(11) . . . . ?
O7 Ti3 O8 C78 -52.7(11) . . . . ?
O10 Ti3 O8 C78 18.6(12) . . . . ?
Cl3 Ti3 O8 C78 -159.0(11) . . . . ?
Ti2 Ti3 O8 C78 76.0(11) . . . . ?
Ti4 Ti3 O8 C78 -28.5(11) . . . . ?
O8 Ti3 O9 Ti1 -21.3(3) . . . . ?
O7 Ti3 O9 Ti1 83.9(3) . . . . ?
O10 Ti3 O9 Ti1 132.7(3) . . . . ?
Cl3 Ti3 O9 Ti1 -128.7(3) . . . . ?
Ti2 Ti3 O9 Ti1 143.4(4) . . . . ?
Ti4 Ti3 O9 Ti1 115.0(3) . . . . ?
O8 Ti3 O9 Ti2 -164.72(16) . . . . ?
O7 Ti3 O9 Ti2 -59.4(3) . . . . ?
O10 Ti3 O9 Ti2 -10.70(15) . . . . ?
Cl3 Ti3 O9 Ti2 87.96(15) . . . . ?
Ti4 Ti3 O9 Ti2 -28.42(17) . . . . ?
O4 Ti2 O10 Ti4 -16.0(3) . . . . ?
O3 Ti2 O10 Ti4 88.5(3) . . . . ?
O9 Ti2 O10 Ti4 138.1(3) . . . . ?
Cl2 Ti2 O10 Ti4 -123.7(3) . . . . ?
Ti3 Ti2 O10 Ti4 148.6(4) . . . . ?
Ti1 Ti2 O10 Ti4 118.0(3) . . . . ?
O4 Ti2 O10 Ti3 -164.60(16) . . . . ?
O3 Ti2 O10 Ti3 -60.2(3) . . . . ?
O9 Ti2 O10 Ti3 -10.56(15) . . . . ?
Cl2 Ti2 O10 Ti3 87.62(14) . . . . ?
Ti1 Ti2 O10 Ti3 -30.59(15) . . . . ?
Ti1 O1 C1 C6 57.2(9) . . . . ?
Ti1 O1 C1 C2 -122.8(5) . . . . ?
O1 C1 C2 C3 -179.7(5) . . . . ?
C6 C1 C2 C3 0.3(8) . . . . ?
O1 C1 C2 C88 -3.2(7) . . . . ?
C6 C1 C2 C88 176.9(5) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C88 C2 C3 C4 -175.9(6) . . . . ?
C2 C3 C4 C5 -2.1(11) . . . . ?
C2 C3 C4 C7 173.4(7) . . . . ?
C3 C4 C5 C6 2.8(11) . . . . ?
C7 C4 C5 C6 -172.5(7) . . . . ?
O1 C1 C6 C5 -179.7(5) . . . . ?
C2 C1 C6 C5 0.3(8) . . . . ?
O1 C1 C6 C11 0.3(8) . . . . ?
C2 C1 C6 C11 -179.8(5) . . . . ?
C4 C5 C6 C1 -1.9(10) . . . . ?
C4 C5 C6 C11 178.1(7) . . . . ?
C5 C4 C7 C10 -4.8(12) . . . . ?
C3 C4 C7 C10 179.9(8) . . . . ?
C5 C4 C7 C8 -126.0(8) . . . . ?
C3 C4 C7 C8 58.7(9) . . . . ?
C5 C4 C7 C9 116.0(8) . . . . ?
C3 C4 C7 C9 -59.3(10) . . . . ?
C1 C6 C11 C13 -87.2(6) . . . . ?
C5 C6 C11 C13 92.8(6) . . . . ?
Ti1 O2 C12 C17 90.9(5) . . . . ?
Ti1 O2 C12 C13 -86.9(6) . . . . ?
O2 C12 C13 C14 -179.1(5) . . . . ?
C17 C12 C13 C14 3.2(8) . . . . ?
O2 C12 C13 C11 3.0(7) . . . . ?
C17 C12 C13 C11 -174.7(5) . . . . ?
C6 C11 C13 C12 91.7(6) . . . . ?
C6 C11 C13 C14 -86.1(6) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C11 C13 C14 C15 177.7(5) . . . . ?
C13 C14 C15 C16 -2.7(8) . . . . ?
C13 C14 C15 C18 177.0(6) . . . . ?
C14 C15 C16 C17 2.7(8) . . . . ?
C18 C15 C16 C17 -177.0(6) . . . . ?
O2 C12 C17 C16 179.1(4) . . . . ?
C13 C12 C17 C16 -3.3(7) . . . . ?
O2 C12 C17 C22 -4.0(7) . . . . ?
C13 C12 C17 C22 173.7(5) . . . . ?
C15 C16 C17 C12 0.1(8) . . . . ?
C15 C16 C17 C22 -176.7(5) . . . . ?
C16 C15 C18 C20X 124.0(12) . . . . ?
C14 C15 C18 C20X -55.7(13) . . . . ?
C16 C15 C18 C19 -61.9(10) . . . . ?
C14 C15 C18 C19 118.4(9) . . . . ?
C16 C15 C18 C20 169.9(7) . . . . ?
C14 C15 C18 C20 -9.8(10) . . . . ?
C16 C15 C18 C21X -5.8(13) . . . . ?
C14 C15 C18 C21X 174.5(11) . . . . ?
C16 C15 C18 C19X -115.8(12) . . . . ?
C14 C15 C18 C19X 64.5(13) . . . . ?
C16 C15 C18 C21 58.1(10) . . . . ?
C14 C15 C18 C21 -121.6(8) . . . . ?
C12 C17 C22 C24 57.7(6) . . . . ?
C16 C17 C22 C24 -125.5(5) . . . . ?
Ti2 O3 C23 C24 -118.8(4) . . . . ?
Ti1 O3 C23 C24 72.0(5) . . . . ?
Ti2 O3 C23 C28 64.7(6) . . . . ?
Ti1 O3 C23 C28 -104.5(4) . . . . ?
O3 C23 C24 C25 -174.5(4) . . . . ?
C28 C23 C24 C25 2.0(7) . . . . ?
O3 C23 C24 C22 3.2(7) . . . . ?
C28 C23 C24 C22 179.7(4) . . . . ?
C17 C22 C24 C25 74.5(5) . . . . ?
C17 C22 C24 C23 -103.2(5) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C22 C24 C25 C26 -178.2(4) . . . . ?
C24 C25 C26 C27 -1.9(7) . . . . ?
C24 C25 C26 C29 179.4(5) . . . . ?
C25 C26 C27 C28 2.7(7) . . . . ?
C29 C26 C27 C28 -178.6(4) . . . . ?
C26 C27 C28 C23 -1.2(7) . . . . ?
C26 C27 C28 C33 177.3(4) . . . . ?
O3 C23 C28 C27 175.2(4) . . . . ?
C24 C23 C28 C27 -1.3(7) . . . . ?
O3 C23 C28 C33 -3.1(7) . . . . ?
C24 C23 C28 C33 -179.6(4) . . . . ?
C25 C26 C29 C30 -19.1(7) . . . . ?
C27 C26 C29 C30 162.2(5) . . . . ?
C25 C26 C29 C31 107.7(7) . . . . ?
C27 C26 C29 C31 -71.0(8) . . . . ?
C25 C26 C29 C32 -137.9(6) . . . . ?
C27 C26 C29 C32 43.4(8) . . . . ?
C27 C28 C33 C35 79.8(5) . . . . ?
C23 C28 C33 C35 -101.8(5) . . . . ?
Ti2 O4 C34 C39 -142.3(7) . . . . ?
Ti2 O4 C34 C35 38.3(10) . . . . ?
O4 C34 C35 C36 175.1(4) . . . . ?
C39 C34 C35 C36 -4.3(6) . . . . ?
O4 C34 C35 C33 -4.8(6) . . . . ?
C39 C34 C35 C33 175.9(4) . . . . ?
C28 C33 C35 C36 -101.8(5) . . . . ?
C28 C33 C35 C34 78.1(5) . . . . ?
C34 C35 C36 C37 1.2(6) . . . . ?
C33 C35 C36 C37 -178.9(4) . . . . ?
C35 C36 C37 C38 2.3(6) . . . . ?
C35 C36 C37 C40 -177.1(4) . . . . ?
C36 C37 C38 C39 -3.2(6) . . . . ?
C40 C37 C38 C39 176.2(4) . . . . ?
O4 C34 C39 C38 -175.9(4) . . . . ?
C35 C34 C39 C38 3.4(6) . . . . ?
O4 C34 C39 C44 6.2(6) . . . . ?
C35 C34 C39 C44 -174.5(4) . . . . ?
C37 C38 C39 C34 0.4(6) . . . . ?
C37 C38 C39 C44 178.3(4) . . . . ?
C38 C37 C40 C43 128.3(5) . . . . ?
C36 C37 C40 C43 -52.4(6) . . . . ?
C38 C37 C40 C42 6.6(7) . . . . ?
C36 C37 C40 C42 -174.0(5) . . . . ?
C38 C37 C40 C41 -112.5(5) . . . . ?
C36 C37 C40 C41 66.8(6) . . . . ?
C34 C39 C44 C46 122.3(4) . . . . ?
C38 C39 C44 C46 -55.6(5) . . . . ?
Ti4 O5 C45 C46 -122.2(5) . . . . ?
Ti4 O5 C45 C50 57.3(7) . . . . ?
O5 C45 C46 C47 176.8(4) . . . . ?
C50 C45 C46 C47 -2.7(7) . . . . ?
O5 C45 C46 C44 -2.9(6) . . . . ?
C50 C45 C46 C44 177.6(4) . . . . ?
C39 C44 C46 C47 115.0(5) . . . . ?
C39 C44 C46 C45 -65.3(5) . . . . ?
C45 C46 C47 C48 1.2(7) . . . . ?
C44 C46 C47 C48 -179.1(4) . . . . ?
C46 C47 C48 C49 1.7(7) . . . . ?
C46 C47 C48 C51 -177.1(5) . . . . ?
C47 C48 C49 C50 -3.2(8) . . . . ?
C51 C48 C49 C50 175.6(5) . . . . ?
C48 C49 C50 C45 1.7(7) . . . . ?
C48 C49 C50 C55 -176.7(5) . . . . ?
O5 C45 C50 C49 -178.2(4) . . . . ?
C46 C45 C50 C49 1.3(7) . . . . ?
O5 C45 C50 C55 0.1(7) . . . . ?
C46 C45 C50 C55 179.6(4) . . . . ?
C49 C48 C51 C54 -173.7(5) . . . . ?
C47 C48 C51 C54 5.1(8) . . . . ?
C49 C48 C51 C52 62.1(7) . . . . ?
C47 C48 C51 C52 -119.1(6) . . . . ?
C49 C48 C51 C53 -54.7(7) . . . . ?
C47 C48 C51 C53 124.1(6) . . . . ?
C49 C50 C55 C57 89.7(5) . . . . ?
C45 C50 C55 C57 -88.6(5) . . . . ?
Ti4 O6 C56 C57 -87.3(5) . . . . ?
Ti4 O6 C56 C61 89.1(5) . . . . ?
O6 C56 C57 C58 178.9(4) . . . . ?
C61 C56 C57 C58 2.6(6) . . . . ?
O6 C56 C57 C55 2.5(6) . . . . ?
C61 C56 C57 C55 -173.7(4) . . . . ?
C50 C55 C57 C56 92.2(5) . . . . ?
C50 C55 C57 C58 -83.8(5) . . . . ?
C56 C57 C58 C59 -0.5(6) . . . . ?
C55 C57 C58 C59 175.6(4) . . . . ?
C57 C58 C59 C60 -1.0(7) . . . . ?
C57 C58 C59 C62 178.6(4) . . . . ?
C58 C59 C60 C61 0.5(7) . . . . ?
C62 C59 C60 C61 -179.2(4) . . . . ?
C59 C60 C61 C56 1.5(6) . . . . ?
C59 C60 C61 C66 -175.0(4) . . . . ?
O6 C56 C61 C60 -179.4(4) . . . . ?
C57 C56 C61 C60 -3.1(6) . . . . ?
O6 C56 C61 C66 -2.7(6) . . . . ?
C57 C56 C61 C66 173.5(4) . . . . ?
C58 C59 C62 C63 2.4(7) . . . . ?
C60 C59 C62 C63 -178.0(5) . . . . ?
C58 C59 C62 C64 125.1(5) . . . . ?
C60 C59 C62 C64 -55.2(6) . . . . ?
C58 C59 C62 C65 -117.3(5) . . . . ?
C60 C59 C62 C65 62.4(6) . . . . ?
C60 C61 C66 C68 -125.5(4) . . . . ?
C56 C61 C66 C68 58.0(5) . . . . ?
Ti3 O7 C67 C72 70.4(5) . . . . ?
Ti4 O7 C67 C72 -108.8(4) . . . . ?
Ti3 O7 C67 C68 -111.6(4) . . . . ?
Ti4 O7 C67 C68 69.3(5) . . . . ?
O7 C67 C68 C69 -173.7(4) . . . . ?
C72 C67 C68 C69 4.4(6) . . . . ?
O7 C67 C68 C66 5.3(6) . . . . ?
C72 C67 C68 C66 -176.6(4) . . . . ?
C61 C66 C68 C69 73.7(5) . . . . ?
C61 C66 C68 C67 -105.3(5) . . . . ?
C67 C68 C69 C70 -2.8(6) . . . . ?
C66 C68 C69 C70 178.2(4) . . . . ?
C68 C69 C70 C71 -0.2(6) . . . . ?
C68 C69 C70 C73 -179.8(4) . . . . ?
C69 C70 C71 C72 1.7(6) . . . . ?
C73 C70 C71 C72 -178.8(4) . . . . ?
O7 C67 C72 C71 175.1(4) . . . . ?
C68 C67 C72 C71 -3.0(6) . . . . ?
O7 C67 C72 C77 -5.8(6) . . . . ?
C68 C67 C72 C77 176.2(4) . . . . ?
C70 C71 C72 C67 -0.1(6) . . . . ?
C70 C71 C72 C77 -179.3(4) . . . . ?
C71 C70 C73 C76 -6.7(6) . . . . ?
C69 C70 C73 C76 172.9(4) . . . . ?
C71 C70 C73 C75 -127.1(5) . . . . ?
C69 C70 C73 C75 52.5(5) . . . . ?
C71 C70 C73 C74 113.5(5) . . . . ?
C69 C70 C73 C74 -66.9(6) . . . . ?
C67 C72 C77 C79 -99.2(5) . . . . ?
C71 C72 C77 C79 80.0(5) . . . . ?
Ti3 O8 C78 C79 28.4(13) . . . . ?
Ti3 O8 C78 C83 -153.7(9) . . . . ?
O8 C78 C79 C80 173.0(4) . . . . ?
C83 C78 C79 C80 -4.9(6) . . . . ?
O8 C78 C79 C77 -5.9(6) . . . . ?
C83 C78 C79 C77 176.2(4) . . . . ?
C72 C77 C79 C80 -99.4(5) . . . . ?
C72 C77 C79 C78 79.4(5) . . . . ?
C78 C79 C80 C81 1.6(6) . . . . ?
C77 C79 C80 C81 -179.6(4) . . . . ?
C79 C80 C81 C82 1.5(7) . . . . ?
C79 C80 C81 C84 -177.7(4) . . . . ?
C80 C81 C82 C83 -1.5(7) . . . . ?
C84 C81 C82 C83 177.8(4) . . . . ?
C81 C82 C83 C78 -1.6(6) . . . . ?
C81 C82 C83 C88 176.9(4) . . . . ?
O8 C78 C83 C82 -172.9(4) . . . . ?
C79 C78 C83 C82 4.9(6) . . . . ?
O8 C78 C83 C88 8.6(6) . . . . ?
C79 C78 C83 C88 -173.5(4) . . . . ?
C82 C81 C84 C85 -126.0(5) . . . . ?
C80 C81 C84 C85 53.2(6) . . . . ?
C82 C81 C84 C86 -3.6(7) . . . . ?
C80 C81 C84 C86 175.6(5) . . . . ?
C82 C81 C84 C87 116.0(5) . . . . ?
C80 C81 C84 C87 -64.8(6) . . . . ?
C3 C2 C88 C83 106.0(6) . . . . ?
C1 C2 C88 C83 -70.4(6) . . . . ?
C82 C83 C88 C2 -58.8(5) . . . . ?
C78 C83 C88 C2 119.6(5) . . . . ?
Ti1 N1 C89 C90X 92(7) . . . . ?
Ti1 N1 C89 C90 -75(4) . . . . ?
O12 Ti5 O11 C1A 23.8(6) . . . . ?
N2A Ti5 O11 C1A -114.5(10) . . . . ?
N1A Ti5 O11 C1A -154.7(6) . . . . ?
Cl6 Ti5 O11 C1A 120.3(5) . . . . ?
Cl5 Ti5 O11 C1A -73.3(6) . . . . ?
O11 Ti5 O12 C12A -13.8(8) . . . . ?
N2A Ti5 O12 C12A 159.2(8) . . . . ?
Cl6 Ti5 O12 C12A -114.5(8) . . . . ?
Cl5 Ti5 O12 C12A 78.1(8) . . . . ?
O14 Ti6 O13 C23A -30.5(9) . . . . ?
N4A Ti6 O13 C23A 144.1(9) . . . . ?
Cl8 Ti6 O13 C23A -129.3(9) . . . . ?
Cl7 Ti6 O13 C23A 62.7(9) . . . . ?
O13 Ti6 O14 C34A 38.3(5) . . . . ?
N4A Ti6 O14 C34A -110.1(10) . . . . ?
N3A Ti6 O14 C34A -137.1(5) . . . . ?
Cl8 Ti6 O14 C34A 135.9(5) . . . . ?
Cl7 Ti6 O14 C34A -52.6(5) . . . . ?
O16 Ti7 O15 C45A -9.3(11) . . . . ?
O19 Ti7 O15 C45A -178.4(10) . . . . ?
Cl10 Ti7 O15 C45A 90.7(10) . . . . ?
Cl9 Ti7 O15 C45A -97.3(10) . . . . ?
O15 Ti7 O16 C56A -34.0(4) . . . . ?
O19 Ti7 O16 C56A 101.1(7) . . . . ?
N5A Ti7 O16 C56A 144.4(4) . . . . ?
Cl10 Ti7 O16 C56A -130.0(4) . . . . ?
Cl9 Ti7 O16 C56A 61.0(4) . . . . ?
Ti5 O11 C1A C6A -58.1(7) . . . . ?
Ti5 O11 C1A C2A 124.1(5) . . . . ?
O11 C1A C2A C3A 175.1(4) . . . . ?
C6A C1A C2A C3A -2.6(7) . . . . ?
O11 C1A C2A C88A -0.6(6) . . . . ?
C6A C1A C2A C88A -178.4(4) . . . . ?
C1A C2A C3A C4A -0.3(8) . . . . ?
C88A C2A C3A C4A 175.3(5) . . . . ?
C2A C3A C4A C5A 2.5(8) . . . . ?
C2A C3A C4A C7A -174.3(5) . . . . ?
C3A C4A C5A C6A -1.9(8) . . . . ?
C7A C4A C5A C6A 174.8(5) . . . . ?
C4A C5A C6A C1A -0.8(7) . . . . ?
C4A C5A C6A C11A -179.5(5) . . . . ?
O11 C1A C6A C5A -174.6(4) . . . . ?
C2A C1A C6A C5A 3.2(7) . . . . ?
O11 C1A C6A C11A 4.1(6) . . . . ?
C2A C1A C6A C11A -178.1(4) . . . . ?
C5A C4A C7A C8A 119.3(7) . . . . ?
C3A C4A C7A C8A -64.1(8) . . . . ?
C5A C4A C7A C10A -2.1(9) . . . . ?
C3A C4A C7A C10A 174.4(6) . . . . ?
C5A C4A C7A C9A -121.0(6) . . . . ?
C3A C4A C7A C9A 55.5(8) . . . . ?
C5A C6A C11A C13A -90.9(5) . . . . ?
C1A C6A C11A C13A 90.4(5) . . . . ?
Ti5 O12 C12A C17A -142.1(6) . . . . ?
Ti5 O12 C12A C13A 40.2(10) . . . . ?
O12 C12A C13A C14A -176.2(4) . . . . ?
C17A C12A C13A C14A 6.1(7) . . . . ?
O12 C12A C13A C11A 5.8(6) . . . . ?
C17A C12A C13A C11A -171.8(4) . . . . ?
C6A C11A C13A C14A 88.8(5) . . . . ?
C6A C11A C13A C12A -93.4(5) . . . . ?
C12A C13A C14A C15A -0.1(7) . . . . ?
C11A C13A C14A C15A 177.9(4) . . . . ?
C13A C14A C15A C16A -4.3(7) . . . . ?
C13A C14A C15A C18A 177.2(5) . . . . ?
C14A C15A C16A C17A 2.8(7) . . . . ?
C18A C15A C16A C17A -178.6(5) . . . . ?
C15A C16A C17A C12A 3.0(7) . . . . ?
C15A C16A C17A C22A -175.9(5) . . . . ?
O12 C12A C17A C16A 174.8(4) . . . . ?
C13A C12A C17A C16A -7.6(7) . . . . ?
O12 C12A C17A C22A -6.3(6) . . . . ?
C13A C12A C17A C22A 171.3(4) . . . . ?
C16A C15A C18A C19A 175.5(6) . . . . ?
C14A C15A C18A C19A -6.0(9) . . . . ?
C16A C15A C18A C21A -61.7(7) . . . . ?
C14A C15A C18A C21A 116.8(6) . . . . ?
C16A C15A C18A C20A 57.3(8) . . . . ?
C14A C15A C18A C20A -124.2(7) . . . . ?
C16A C17A C22A C24A 2.7(7) . . . . ?
C12A C17A C22A C24A -176.1(4) . . . . ?
Ti6 O13 C23A C24A -120.1(8) . . . . ?
Ti6 O13 C23A C28A 60.4(11) . . . . ?
O13 C23A C24A C25A -175.4(5) . . . . ?
C28A C23A C24A C25A 4.1(8) . . . . ?
O13 C23A C24A C22A 1.9(7) . . . . ?
C28A C23A C24A C22A -178.7(5) . . . . ?
C17A C22A C24A C25A 92.4(6) . . . . ?
C17A C22A C24A C23A -84.8(6) . . . . ?
C23A C24A C25A C26A -0.5(9) . . . . ?
C22A C24A C25A C26A -177.8(6) . . . . ?
C24A C25A C26A C27A -2.0(10) . . . . ?
C24A C25A C26A C29A 178.5(7) . . . . ?
C25A C26A C27A C28A 1.2(10) . . . . ?
C29A C26A C27A C28A -179.3(7) . . . . ?
C26A C27A C28A C23A 2.0(9) . . . . ?
C26A C27A C28A C33A -175.9(6) . . . . ?
O13 C23A C28A C27A 174.7(5) . . . . ?
C24A C23A C28A C27A -4.8(8) . . . . ?
O13 C23A C28A C33A -7.4(7) . . . . ?
C24A C23A C28A C33A 173.1(5) . . . . ?
C27A C26A C29A C31A 57.3(9) . . . . ?
C25A C26A C29A C31A -123.2(8) . . . . ?
C27A C26A C29A C30A -176.3(7) . . . . ?
C25A C26A C29A C30A 3.2(12) . . . . ?
C27A C26A C29A C32A -62.2(10) . . . . ?
C25A C26A C29A C32A 117.3(8) . . . . ?
C27A C28A C33A C35A 96.7(6) . . . . ?
C23A C28A C33A C35A -81.1(6) . . . . ?
Ti6 O14 C34A C39A 107.7(5) . . . . ?
Ti6 O14 C34A C35A -71.7(7) . . . . ?
O14 C34A C35A C36A 179.5(4) . . . . ?
C39A C34A C35A C36A 0.1(7) . . . . ?
O14 C34A C35A C33A 3.7(7) . . . . ?
C39A C34A C35A C33A -175.6(5) . . . . ?
C28A C33A C35A C36A -81.6(6) . . . . ?
C28A C33A C35A C34A 94.0(6) . . . . ?
C34A C35A C36A C37A 0.7(7) . . . . ?
C33A C35A C36A C37A 176.4(5) . . . . ?
C35A C36A C37A C38A -0.6(7) . . . . ?
C35A C36A C37A C40A -179.5(5) . . . . ?
C36A C37A C38A C39A -0.3(7) . . . . ?
C40A C37A C38A C39A 178.7(4) . . . . ?
C37A C38A C39A C34A 1.1(7) . . . . ?
C37A C38A C39A C44A -174.2(4) . . . . ?
O14 C34A C39A C38A 179.7(4) . . . . ?
C35A C34A C39A C38A -1.0(7) . . . . ?
O14 C34A C39A C44A -5.0(7) . . . . ?
C35A C34A C39A C44A 174.3(4) . . . . ?
C36A C37A C40A C41A 5.8(7) . . . . ?
C38A C37A C40A C41A -173.1(4) . . . . ?
C36A C37A C40A C42A -114.0(5) . . . . ?
C38A C37A C40A C42A 67.0(6) . . . . ?
C36A C37A C40A C43A 126.0(5) . . . . ?
C38A C37A C40A C43A -52.9(6) . . . . ?
C38A C39A C44A C46A -93.1(6) . . . . ?
C34A C39A C44A C46A 91.8(5) . . . . ?
Ti7 O15 C45A C50A -10.6(13) . . . . ?
Ti7 O15 C45A C46A 169.1(8) . . . . ?
O15 C45A C46A C47A -174.8(4) . . . . ?
C50A C45A C46A C47A 4.9(6) . . . . ?
O15 C45A C46A C44A 6.0(6) . . . . ?
C50A C45A C46A C44A -174.3(4) . . . . ?
C39A C44A C46A C47A -0.4(7) . . . . ?
C39A C44A C46A C45A 178.7(4) . . . . ?
C45A C46A C47A C48A -2.0(7) . . . . ?
C44A C46A C47A C48A 177.1(5) . . . . ?
C46A C47A C48A C49A -1.7(7) . . . . ?
C46A C47A C48A C51A -177.7(5) . . . . ?
C47A C48A C49A C50A 2.9(7) . . . . ?
C51A C48A C49A C50A 179.1(5) . . . . ?
C48A C49A C50A C45A -0.2(7) . . . . ?
C48A C49A C50A C55A -178.1(4) . . . . ?
O15 C45A C50A C49A 175.9(4) . . . . ?
C46A C45A C50A C49A -3.8(6) . . . . ?
O15 C45A C50A C55A -6.2(6) . . . . ?
C46A C45A C50A C55A 174.1(4) . . . . ?
C49A C48A C51A C52A 176.9(5) . . . . ?
C47A C48A C51A C52A -7.1(8) . . . . ?
C49A C48A C51A C54A 54.2(7) . . . . ?
C47A C48A C51A C54A -129.8(5) . . . . ?
C49A C48A C51A C53A -62.0(6) . . . . ?
C47A C48A C51A C53A 114.0(6) . . . . ?
C49A C50A C55A C57A -98.5(5) . . . . ?
C45A C50A C55A C57A 83.7(5) . . . . ?
Ti7 O16 C56A C57A 66.6(6) . . . . ?
Ti7 O16 C56A C61A -114.3(4) . . . . ?
O16 C56A C57A C58A 179.0(4) . . . . ?
C61A C56A C57A C58A -0.1(6) . . . . ?
O16 C56A C57A C55A 1.4(6) . . . . ?
C61A C56A C57A C55A -177.7(4) . . . . ?
C50A C55A C57A C56A -98.9(5) . . . . ?
C50A C55A C57A C58A 83.5(5) . . . . ?
C56A C57A C58A C59A -0.4(7) . . . . ?
C55A C57A C58A C59A 177.3(4) . . . . ?
C57A C58A C59A C60A 0.7(7) . . . . ?
C57A C58A C59A C62A -177.2(4) . . . . ?
C58A C59A C60A C61A -0.5(7) . . . . ?
C62A C59A C60A C61A 177.4(5) . . . . ?
C59A C60A C61A C56A 0.1(7) . . . . ?
C59A C60A C61A C66A -173.5(4) . . . . ?
O16 C56A C61A C60A -178.9(4) . . . . ?
C57A C56A C61A C60A 0.3(6) . . . . ?
O16 C56A C61A C66A -5.1(6) . . . . ?
C57A C56A C61A C66A 174.0(4) . . . . ?
C60A C59A C62A C64A 61.3(8) . . . . ?
C58A C59A C62A C64A -120.9(8) . . . . ?
C60A C59A C62A C64X 11.4(11) . . . . ?
C58A C59A C62A C64X -170.8(9) . . . . ?
C60A C59A C62A C63A -165.6(8) . . . . ?
C58A C59A C62A C63A 12.2(9) . . . . ?
C60A C59A C62A C65X -120.9(8) . . . . ?
C58A C59A C62A C65X 56.9(9) . . . . ?
C60A C59A C62A C65A -51.3(8) . . . . ?
C58A C59A C62A C65A 126.5(7) . . . . ?
C60A C59A C62A C63X 129.1(7) . . . . ?
C58A C59A C62A C63X -53.1(8) . . . . ?
C60A C61A C66A C68A -18.0(6) . . . . ?
C56A C61A C66A C68A 168.5(4) . . . . ?
O17 C67A C68A C69A -176.4(5) . . . . ?
C72A C67A C68A C69A 2.3(8) . . . . ?
O17 C67A C68A C66A -3.1(8) . . . . ?
C72A C67A C68A C66A 175.7(5) . . . . ?
C61A C66A C68A C69A 88.1(6) . . . . ?
C61A C66A C68A C67A -85.1(6) . . . . ?
C67A C68A C69A C70A 0.8(8) . . . . ?
C66A C68A C69A C70A -172.7(5) . . . . ?
C68A C69A C70A C71A -3.1(8) . . . . ?
C68A C69A C70A C73A 176.2(5) . . . . ?
C69A C70A C71A C72A 2.4(8) . . . . ?
C73A C70A C71A C72A -176.9(5) . . . . ?
O17 C67A C72A C71A 175.8(5) . . . . ?
C68A C67A C72A C71A -3.0(8) . . . . ?
O17 C67A C72A C77A -0.6(8) . . . . ?
C68A C67A C72A C77A -179.4(5) . . . . ?
C70A C71A C72A C67A 0.5(8) . . . . ?
C70A C71A C72A C77A 177.1(5) . . . . ?
C71A C70A C73A C75A -105.2(7) . . . . ?
C69A C70A C73A C75A 75.5(7) . . . . ?
C71A C70A C73A C76A 15.4(8) . . . . ?
C69A C70A C73A C76A -163.9(5) . . . . ?
C71A C70A C73A C74A 132.0(7) . . . . ?
C69A C70A C73A C74A -47.3(9) . . . . ?
C67A C72A C77A C79A -85.0(6) . . . . ?
C71A C72A C77A C79A 98.6(6) . . . . ?
O18 C78A C79A C80A -176.2(5) . . . . ?
C83A C78A C79A C80A 1.4(8) . . . . ?
O18 C78A C79A C77A 0.0(8) . . . . ?
C83A C78A C79A C77A 177.6(5) . . . . ?
C72A C77A C79A C80A -90.7(6) . . . . ?
C72A C77A C79A C78A 93.2(6) . . . . ?
C78A C79A C80A C81A -0.3(8) . . . . ?
C77A C79A C80A C81A -176.6(5) . . . . ?
C79A C80A C81A C82A -1.4(9) . . . . ?
C79A C80A C81A C84A 175.9(6) . . . . ?
C80A C81A C82A C83A 2.2(8) . . . . ?
C84A C81A C82A C83A -175.2(6) . . . . ?
O18 C78A C83A C82A 177.1(5) . . . . ?
C79A C78A C83A C82A -0.6(8) . . . . ?
O18 C78A C83A C88A -1.7(7) . . . . ?
C79A C78A C83A C88A -179.4(5) . . . . ?
C81A C82A C83A C78A -1.2(8) . . . . ?
C81A C82A C83A C88A 177.6(5) . . . . ?
C82A C81A C84A C86X 142.0(12) . . . . ?
C80A C81A C84A C86X -35.2(14) . . . . ?
C82A C81A C84A C85A -69.6(12) . . . . ?
C80A C81A C84A C85A 113.2(12) . . . . ?
C82A C81A C84A C86A 161.7(11) . . . . ?
C80A C81A C84A C86A -15.5(13) . . . . ?
C82A C81A C84A C87X 0.6(14) . . . . ?
C80A C81A C84A C87X -176.6(13) . . . . ?
C82A C81A C84A C87A 51.4(12) . . . . ?
C80A C81A C84A C87A -125.8(11) . . . . ?
C82A C81A C84A C85X -99.2(9) . . . . ?
C80A C81A C84A C85X 83.5(10) . . . . ?
C78A C83A C88A C2A 91.1(6) . . . . ?
C82A C83A C88A C2A -87.7(6) . . . . ?
C3A C2A C88A C83A 14.7(7) . . . . ?
C1A C2A C88A C83A -169.8(4) . . . . ?
Ti6 N3A C93A C94A -134.5(8) . . . . ?
Ti6 N4A C95A C96A -124.1(14) . . . . ?
Ti6 N4A C95X C96X 95(9) . . . . ?
