#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/16/4311650.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_4311650
loop_
_publ_author_name
'Sou Kamimura'
'Tsukasa Matsunaga'
'Shigeki Kuwata'
'Masakazu Iwasaki'
'Youichi Ishii'
_publ_contact_author_email       ishii@chem.chuo-u.ac.jp
_publ_contact_author_fax         +81-3-3817-1895
_publ_contact_author_name        'Youichi Ishii'
_publ_contact_author_phone       +81-3-3817-1901
_publ_section_title
;
 Synthesis, Structures, and Solution Behavior of Di- and Trinuclear
 Titanium(IV)-Cyclophosphato Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6127
_journal_page_last               6129
_journal_paper_doi               10.1021/ic049206h
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C67 H77 Cl2 N O12 P5 Ti3 '
_chemical_formula_sum            'C67 H77 Cl2 N O12 P5 Ti3'
_chemical_formula_weight         1457.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.55(4)
_cell_angle_beta                 97.81(4)
_cell_angle_gamma                92.84(4)
_cell_formula_units_Z            2
_cell_length_a                   11.44(1)
_cell_length_b                   14.128(4)
_cell_length_c                   22.247(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294.1
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      18.4
_cell_volume                     3544(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16918
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        -0.96
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1514.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     888
_refine_ls_number_reflns         7048
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0440
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0003Fo² + 1.0000σ²(Fo) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                7048
_reflns_number_total             16258
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic049206hsi20040618_024436_1.cif
_cod_data_source_block           '_(PPN)[(Cp*TiO)3Cl(P3O9)](4)'
_cod_original_cell_volume        3544.6(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C67 H77 Cl2 N O12 P5 Ti3 '
_cod_database_code               4311650
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti -0.43921(8) 0.80838(7) 0.35763(4) 0.0333(3) Uani 1.00 1 d . . .
Ti2 Ti -0.39553(8) 0.58894(7) 0.32086(4) 0.0325(3) Uani 1.00 1 d . . .
Ti3 Ti -0.17962(8) 0.70445(7) 0.41005(5) 0.0353(3) Uani 1.00 1 d . . .
Cl1 Cl -0.2055(2) 0.6631(1) 0.50641(8) 0.0708(6) Uani 1.00 1 d . . .
Cl2 Cl 0.3221(3) 0.4964(3) 0.0184(2) 0.150(1) Uani 1.00 1 d . . .
P1 P -0.5910(1) 0.7978(1) 0.21367(8) 0.0510(5) Uani 1.00 1 d . . .
P2 P -0.3925(1) 0.6935(1) 0.18882(7) 0.0445(5) Uani 1.00 1 d . . .
P3 P -0.3689(2) 0.8955(1) 0.23157(8) 0.0488(5) Uani 1.00 1 d . . .
P4 P 0.0002(1) 0.2933(1) 0.12903(7) 0.0395(4) Uani 1.00 1 d . . .
P5 P 0.1961(1) 0.1639(1) 0.12013(7) 0.0402(4) Uani 1.00 1 d . . .
O1 O -0.5287(4) 0.7147(3) 0.1769(2) 0.051(1) Uani 1.00 1 d . . .
O2 O -0.3569(4) 0.6410(3) 0.1359(2) 0.065(2) Uani 1.00 1 d . . .
O3 O -0.3279(4) 0.7978(3) 0.2000(2) 0.050(1) Uani 1.00 1 d . . .
O4 O -0.3060(4) 0.9764(3) 0.2114(2) 0.070(2) Uani 1.00 1 d . . .
O5 O -0.5068(4) 0.8884(3) 0.2033(2) 0.054(1) Uani 1.00 1 d . . .
O6 O -0.7106(4) 0.8052(4) 0.1837(2) 0.076(2) Uani 1.00 1 d . . .
O7 O -0.5671(3) 0.7834(3) 0.2798(2) 0.045(1) Uani 1.00 1 d . . .
O8 O -0.3714(3) 0.6495(3) 0.2486(2) 0.050(1) Uani 1.00 1 d . . .
O9 O -0.3623(3) 0.8847(3) 0.2987(2) 0.046(1) Uani 1.00 1 d . . .
O10 O -0.2804(3) 0.7930(3) 0.3931(2) 0.037(1) Uani 1.00 1 d . . .
O11 O -0.4719(3) 0.6769(2) 0.3600(2) 0.036(1) Uani 1.00 1 d . . .
O12 O -0.2462(3) 0.5997(3) 0.3618(2) 0.040(1) Uani 1.00 1 d . . .
N1 N 0.1212(4) 0.2546(3) 0.1139(2) 0.048(2) Uani 1.00 1 d . . .
C1 C -0.5188(6) 0.8282(5) 0.4503(3) 0.051(2) Uani 1.00 1 d . . .
C2 C -0.6077(5) 0.8476(5) 0.4029(3) 0.052(2) Uani 1.00 1 d . . .
C3 C -0.5699(5) 0.9312(4) 0.3785(3) 0.048(2) Uani 1.00 1 d . . .
C4 C -0.4584(6) 0.9620(4) 0.4093(3) 0.047(2) Uani 1.00 1 d . . .
C5 C -0.4272(6) 0.9002(5) 0.4547(3) 0.049(2) Uani 1.00 1 d . . .
C6 C -0.5235(8) 0.7476(5) 0.4902(3) 0.086(3) Uani 1.00 1 d . . .
C7 C -0.7220(6) 0.7917(6) 0.3832(4) 0.085(3) Uani 1.00 1 d . . .
C8 C -0.6397(6) 0.9799(5) 0.3288(3) 0.074(3) Uani 1.00 1 d . . .
C9 C -0.3845(7) 1.0492(5) 0.3986(4) 0.076(3) Uani 1.00 1 d . . .
C10 C -0.3187(6) 0.9135(6) 0.5008(3) 0.078(3) Uani 1.00 1 d . . .
C11 C -0.3938(5) 0.4278(4) 0.2808(3) 0.048(2) Uani 1.00 1 d . . .
C12 C -0.4993(5) 0.4615(4) 0.2550(3) 0.046(2) Uani 1.00 1 d . . .
C13 C -0.5674(5) 0.4852(4) 0.3011(3) 0.048(2) Uani 1.00 1 d . . .
C14 C -0.5013(6) 0.4655(4) 0.3567(3) 0.054(2) Uani 1.00 1 d . . .
C15 C -0.3947(6) 0.4301(4) 0.3441(3) 0.054(2) Uani 1.00 1 d . . .
C16 C -0.2946(7) 0.3978(6) 0.2463(5) 0.107(4) Uani 1.00 1 d . . .
C17 C -0.5374(8) 0.4653(5) 0.1881(3) 0.086(3) Uani 1.00 1 d . . .
C18 C -0.6885(6) 0.5224(6) 0.2940(5) 0.100(3) Uani 1.00 1 d . . .
C19 C -0.5406(9) 0.4792(6) 0.4182(4) 0.121(4) Uani 1.00 1 d . . .
C20 C -0.2988(8) 0.3971(6) 0.3899(4) 0.107(3) Uani 1.00 1 d . . .
C21 C -0.0362(5) 0.7347(5) 0.3473(3) 0.051(2) Uani 1.00 1 d . . .
C22 C 0.0034(5) 0.6580(5) 0.3800(4) 0.061(2) Uani 1.00 1 d . . .
C23 C 0.0290(5) 0.6912(6) 0.4409(4) 0.065(2) Uani 1.00 1 d . . .
C24 C 0.0063(6) 0.7880(5) 0.4463(3) 0.058(2) Uani 1.00 1 d . . .
C25 C -0.0312(5) 0.8145(4) 0.3891(3) 0.047(2) Uani 1.00 1 d . . .
C26 C -0.0692(7) 0.7318(8) 0.2799(4) 0.112(4) Uani 1.00 1 d . . .
C27 C 0.0153(7) 0.5583(6) 0.3525(6) 0.140(4) Uani 1.00 1 d . . .
C28 C 0.0807(7) 0.6342(8) 0.4910(5) 0.157(5) Uani 1.00 1 d . . .
C29 C 0.0270(8) 0.8524(8) 0.5049(4) 0.133(4) Uani 1.00 1 d . . .
C30 C -0.0600(7) 0.9145(5) 0.3737(5) 0.103(4) Uani 1.00 1 d . . .
C31 C -0.1224(5) 0.2554(4) 0.0715(3) 0.045(2) Uani 1.00 1 d . . .
C32 C -0.1019(6) 0.2367(5) 0.0115(3) 0.057(2) Uani 1.00 1 d . . .
C33 C -0.1950(7) 0.2175(5) -0.0349(3) 0.070(3) Uani 1.00 1 d . . .
C34 C -0.3078(7) 0.2176(5) -0.0228(4) 0.073(3) Uani 1.00 1 d . . .
C35 C -0.3307(7) 0.2337(5) 0.0358(4) 0.072(3) Uani 1.00 1 d . . .
C36 C -0.2385(6) 0.2537(5) 0.0835(3) 0.059(2) Uani 1.00 1 d . . .
C37 C 0.0143(5) 0.4207(4) 0.1311(3) 0.044(2) Uani 1.00 1 d . . .
C38 C 0.1224(6) 0.4671(5) 0.1310(4) 0.065(2) Uani 1.00 1 d . . .
C39 C 0.1342(7) 0.5660(5) 0.1326(4) 0.078(3) Uani 1.00 1 d . . .
C40 C 0.0355(7) 0.6164(5) 0.1338(4) 0.072(3) Uani 1.00 1 d . . .
C41 C -0.0724(7) 0.5723(5) 0.1323(4) 0.077(3) Uani 1.00 1 d . . .
C42 C -0.0848(6) 0.4745(5) 0.1310(3) 0.065(2) Uani 1.00 1 d . . .
C43 C -0.0363(5) 0.2622(4) 0.2018(3) 0.042(2) Uani 1.00 1 d . . .
C44 C 0.0084(5) 0.3202(5) 0.2536(3) 0.053(2) Uani 1.00 1 d . . .
C45 C -0.0038(7) 0.2899(5) 0.3100(3) 0.069(3) Uani 1.00 1 d . . .
C46 C -0.0618(8) 0.2037(6) 0.3149(4) 0.083(3) Uani 1.00 1 d . . .
C47 C -0.1076(7) 0.1467(5) 0.2640(4) 0.070(3) Uani 1.00 1 d . . .
C48 C -0.0944(5) 0.1748(4) 0.2073(3) 0.051(2) Uani 1.00 1 d . . .
C49 C 0.1131(5) 0.0576(4) 0.1319(3) 0.038(2) Uani 1.00 1 d . . .
C50 C 0.0175(6) 0.0248(5) 0.0887(3) 0.054(2) Uani 1.00 1 d . . .
C51 C -0.0528(6) -0.0530(5) 0.0976(4) 0.068(2) Uani 1.00 1 d . . .
C52 C -0.0300(6) -0.0980(5) 0.1493(4) 0.068(3) Uani 1.00 1 d . . .
C53 C 0.0651(6) -0.0677(5) 0.1918(4) 0.074(3) Uani 1.00 1 d . . .
C54 C 0.1361(6) 0.0090(5) 0.1833(3) 0.058(2) Uani 1.00 1 d . . .
C55 C 0.3170(6) 0.1837(4) 0.1817(3) 0.050(2) Uani 1.00 1 d . . .
C56 C 0.2977(7) 0.2310(5) 0.2355(3) 0.070(3) Uani 1.00 1 d . . .
C57 C 0.3871(9) 0.2443(5) 0.2844(4) 0.088(3) Uani 1.00 1 d . . .
C58 C 0.4943(9) 0.2103(6) 0.2797(5) 0.095(3) Uani 1.00 1 d . . .
C59 C 0.5146(7) 0.1627(6) 0.2264(5) 0.092(3) Uani 1.00 1 d . . .
C60 C 0.4269(6) 0.1482(5) 0.1776(4) 0.071(3) Uani 1.00 1 d . . .
C61 C 0.2611(5) 0.1412(4) 0.0518(3) 0.045(2) Uani 1.00 1 d . . .
C62 C 0.2960(6) 0.0512(5) 0.0351(3) 0.058(2) Uani 1.00 1 d . . .
C63 C 0.3505(7) 0.0360(6) -0.0161(4) 0.073(3) Uani 1.00 1 d . . .
C64 C 0.3697(7) 0.1091(7) -0.0509(4) 0.077(3) Uani 1.00 1 d . . .
C65 C 0.3345(6) 0.1983(6) -0.0355(3) 0.070(3) Uani 1.00 1 d . . .
C66 C 0.2804(5) 0.2152(5) 0.0165(3) 0.053(2) Uani 1.00 1 d . . .
C67 C 0.477(2) 0.529(1) -0.0095(8) 0.213(9) Uani 1.00 1 d . . .
H1 H -0.4530(8) 0.7509(5) 0.5185(3) 0.111(4) Uiso 1.00 1 c . . .
H2 H -0.5897(8) 0.7517(5) 0.5117(3) 0.111(4) Uiso 1.00 1 c . . .
H3 H -0.5301(8) 0.6891(5) 0.4656(3) 0.111(4) Uiso 1.00 1 c . . .
H4 H -0.7265(6) 0.7389(6) 0.4069(4) 0.104(3) Uiso 1.00 1 c . . .
H5 H -0.7858(6) 0.8307(6) 0.3885(4) 0.104(3) Uiso 1.00 1 c . . .
H6 H -0.7267(6) 0.7695(6) 0.3414(4) 0.104(3) Uiso 1.00 1 c . . .
H7 H -0.5955(6) 0.9832(5) 0.2958(3) 0.090(3) Uiso 1.00 1 c . . .
H8 H -0.7130(6) 0.9451(5) 0.3152(3) 0.090(3) Uiso 1.00 1 c . . .
H9 H -0.6539(6) 1.0424(5) 0.3441(3) 0.090(3) Uiso 1.00 1 c . . .
H10 H -0.3099(7) 1.0307(5) 0.3892(4) 0.091(3) Uiso 1.00 1 c . . .
H11 H -0.4236(7) 1.0796(5) 0.3656(4) 0.091(3) Uiso 1.00 1 c . . .
H12 H -0.3733(7) 1.0920(5) 0.4344(4) 0.091(3) Uiso 1.00 1 c . . .
H13 H -0.2505(6) 0.9134(6) 0.4807(3) 0.091(3) Uiso 1.00 1 c . . .
H14 H -0.3192(6) 0.9724(6) 0.5246(3) 0.091(3) Uiso 1.00 1 c . . .
H15 H -0.3173(6) 0.8630(6) 0.5266(3) 0.091(3) Uiso 1.00 1 c . . .
H16 H -0.2318(7) 0.3779(6) 0.2740(5) 0.132(5) Uiso 1.00 1 c . . .
H17 H -0.3230(7) 0.3466(6) 0.2168(5) 0.132(5) Uiso 1.00 1 c . . .
H18 H -0.2668(7) 0.4499(6) 0.2265(5) 0.132(5) Uiso 1.00 1 c . . .
H19 H -0.5417(8) 0.4030(5) 0.1681(3) 0.099(3) Uiso 1.00 1 c . . .
H20 H -0.6131(8) 0.4906(5) 0.1822(3) 0.099(3) Uiso 1.00 1 c . . .
H21 H -0.4823(8) 0.5048(5) 0.1716(3) 0.099(3) Uiso 1.00 1 c . . .
H22 H -0.6858(6) 0.5810(6) 0.2758(5) 0.117(4) Uiso 1.00 1 c . . .
H23 H -0.7418(6) 0.4778(6) 0.2686(5) 0.117(4) Uiso 1.00 1 c . . .
H24 H -0.7144(6) 0.5323(6) 0.3327(5) 0.117(4) Uiso 1.00 1 c . . .
H25 H -0.4859(9) 0.5225(6) 0.4440(4) 0.148(5) Uiso 1.00 1 c . . .
H26 H -0.6167(9) 0.5042(6) 0.4142(4) 0.148(5) Uiso 1.00 1 c . . .
H27 H -0.5443(9) 0.4199(6) 0.4354(4) 0.148(5) Uiso 1.00 1 c . . .
H28 H -0.2707(8) 0.4483(6) 0.4194(4) 0.123(4) Uiso 1.00 1 c . . .
H29 H -0.3292(8) 0.3458(6) 0.4095(4) 0.123(4) Uiso 1.00 1 c . . .
H30 H -0.2357(8) 0.3768(6) 0.3693(4) 0.123(4) Uiso 1.00 1 c . . .
H31 H -0.0651(7) 0.6689(8) 0.2622(4) 0.133(4) Uiso 1.00 1 c . . .
H32 H -0.1477(7) 0.7511(8) 0.2712(4) 0.133(4) Uiso 1.00 1 c . . .
H33 H -0.0168(7) 0.7737(8) 0.2634(4) 0.133(4) Uiso 1.00 1 c . . .
H34 H 0.0952(7) 0.5422(6) 0.3606(6) 0.167(6) Uiso 1.00 1 c . . .
H35 H -0.0338(7) 0.5147(6) 0.3697(6) 0.167(6) Uiso 1.00 1 c . . .
H36 H -0.0082(7) 0.5554(6) 0.3097(6) 0.167(6) Uiso 1.00 1 c . . .
H37 H 0.0899(7) 0.6739(8) 0.5280(5) 0.193(7) Uiso 1.00 1 c . . .
H38 H 0.0290(7) 0.5806(8) 0.4939(5) 0.193(7) Uiso 1.00 1 c . . .
H39 H 0.1555(7) 0.6134(8) 0.4835(5) 0.193(7) Uiso 1.00 1 c . . .
H40 H 0.0848(8) 0.9020(8) 0.5023(4) 0.151(5) Uiso 1.00 1 c . . .
H41 H -0.0450(8) 0.8791(8) 0.5119(4) 0.151(5) Uiso 1.00 1 c . . .
H42 H 0.0538(8) 0.8159(8) 0.5376(4) 0.151(5) Uiso 1.00 1 c . . .
H43 H -0.0844(7) 0.9141(5) 0.3311(5) 0.127(4) Uiso 1.00 1 c . . .
H44 H -0.1219(7) 0.9351(5) 0.3950(5) 0.127(4) Uiso 1.00 1 c . . .
H45 H 0.0081(7) 0.9566(5) 0.3852(5) 0.127(4) Uiso 1.00 1 c . . .
H46 H -0.0227(6) 0.2370(5) 0.0030(3) 0.067(2) Uiso 1.00 1 c . . .
H47 H -0.1800(7) 0.2037(5) -0.0756(3) 0.081(3) Uiso 1.00 1 c . . .
H48 H -0.3717(7) 0.2067(5) -0.0551(4) 0.085(3) Uiso 1.00 1 c . . .
H49 H -0.4101(7) 0.2313(5) 0.0441(4) 0.085(3) Uiso 1.00 1 c . . .
H50 H -0.2542(6) 0.2667(5) 0.1241(3) 0.069(2) Uiso 1.00 1 c . . .
H51 H 0.1897(6) 0.4307(5) 0.1294(4) 0.078(3) Uiso 1.00 1 c . . .
H52 H 0.2096(7) 0.5977(5) 0.1332(4) 0.093(3) Uiso 1.00 1 c . . .
H53 H 0.0430(7) 0.6839(5) 0.1357(4) 0.089(3) Uiso 1.00 1 c . . .
H54 H -0.1401(7) 0.6087(5) 0.1318(4) 0.096(3) Uiso 1.00 1 c . . .
H55 H -0.1608(6) 0.4433(5) 0.1298(3) 0.080(3) Uiso 1.00 1 c . . .
H56 H 0.0472(5) 0.3801(5) 0.2499(3) 0.063(2) Uiso 1.00 1 c . . .
H57 H 0.0277(7) 0.3291(5) 0.3458(3) 0.081(3) Uiso 1.00 1 c . . .
H58 H -0.0692(8) 0.1835(6) 0.3540(4) 0.103(3) Uiso 1.00 1 c . . .
H59 H -0.1495(7) 0.0882(5) 0.2675(4) 0.085(3) Uiso 1.00 1 c . . .
H60 H -0.1241(5) 0.1349(4) 0.1716(3) 0.061(2) Uiso 1.00 1 c . . .
H61 H 0.0013(6) 0.0567(5) 0.0527(3) 0.064(2) Uiso 1.00 1 c . . .
H62 H -0.1178(6) -0.0753(5) 0.0677(4) 0.079(3) Uiso 1.00 1 c . . .
H63 H -0.0800(6) -0.1509(5) 0.1558(4) 0.082(3) Uiso 1.00 1 c . . .
H64 H 0.0822(6) -0.1005(5) 0.2273(4) 0.091(3) Uiso 1.00 1 c . . .
H65 H 0.2021(6) 0.0301(5) 0.2129(3) 0.070(2) Uiso 1.00 1 c . . .
H66 H 0.2222(7) 0.2544(5) 0.2388(3) 0.081(3) Uiso 1.00 1 c . . .
H67 H 0.3740(9) 0.2774(5) 0.3215(4) 0.099(3) Uiso 1.00 1 c . . .
H68 H 0.5557(9) 0.2195(6) 0.3133(5) 0.106(4) Uiso 1.00 1 c . . .
H69 H 0.5903(7) 0.1394(6) 0.2237(5) 0.106(4) Uiso 1.00 1 c . . .
H70 H 0.4407(6) 0.1141(5) 0.1409(4) 0.084(3) Uiso 1.00 1 c . . .
H71 H 0.2827(6) 0.0008(5) 0.0597(3) 0.073(3) Uiso 1.00 1 c . . .
H72 H 0.3749(7) -0.0256(6) -0.0270(4) 0.092(3) Uiso 1.00 1 c . . .
H73 H 0.4062(7) 0.0981(7) -0.0865(4) 0.094(3) Uiso 1.00 1 c . . .
H74 H 0.3469(6) 0.2482(6) -0.0606(3) 0.086(3) Uiso 1.00 1 c . . .
H75 H 0.2583(5) 0.2772(5) 0.0282(3) 0.064(2) Uiso 1.00 1 c . . .
H76 H 0.464(2) 0.508(1) -0.0516(8) 0.266(9) Uiso 1.00 1 c . . .
H77 H 0.496(2) 0.596(1) -0.0045(8) 0.266(9) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.174 0.200
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ti Ti 0.300 0.529
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ti2 . Ti1 . O7 . 80.93(12) yes
Ti2 . Ti1 . O9 . 105.89(12) yes
O7 . Ti1 . O9 . 79.84(17) yes
Ti2 . Ti1 . O10 . 75.41(13) yes
O7 . Ti1 . O10 . 146.62(16) yes
O9 . Ti1 . O10 . 84.34(18) yes
Ti2 . Ti1 . O11 . 27.9(1) yes
O7 . Ti1 . O11 . 80.68(16) yes
O9 . Ti1 . O11 . 132.38(16) yes
O10 . Ti1 . O11 . 88.83(17) yes
Ti2 . Ti1 . C1 . 112.10(16) yes
O7 . Ti1 . C1 . 114.2(2) yes
O9 . Ti1 . C1 . 141.0(2) yes
O10 . Ti1 . C1 . 96.6(2) yes
O11 . Ti1 . C1 . 86.6(2) yes
Ti2 . Ti1 . C2 . 120.03(17) yes
O7 . Ti1 . C2 . 81.4(2) yes
O9 . Ti1 . C2 . 126.3(2) yes
O10 . Ti1 . C2 . 131.0(2) yes
O11 . Ti1 . C2 . 92.7(2) yes
Ti2 . Ti1 . C3 . 150.56(17) yes
O7 . Ti1 . C3 . 80.16(19) yes
O9 . Ti1 . C3 . 92.7(2) yes
O10 . Ti1 . C3 . 130.08(19) yes
O11 . Ti1 . C3 . 125.8(2) yes
Ti2 . Ti1 . C4 . 166.33(16) yes
O7 . Ti1 . C4 . 110.5(2) yes
O9 . Ti1 . C4 . 84.06(19) yes
O10 . Ti1 . C4 . 96.7(2) yes
O11 . Ti1 . C4 . 143.56(19) yes
Ti2 . Ti1 . C5 . 132.42(16) yes
O7 . Ti1 . C5 . 135.16(19) yes
O9 . Ti1 . C5 . 109.9(2) yes
O10 . Ti1 . C5 . 77.94(19) yes
O11 . Ti1 . C5 . 114.6(2) yes
C1 . Ti1 . C2 . 34.8(2) yes
C1 . Ti1 . C3 . 57.2(2) yes
C2 . Ti1 . C3 . 34.4(2) yes
C1 . Ti1 . C4 . 57.0(2) yes
C2 . Ti1 . C4 . 56.9(2) yes
C3 . Ti1 . C4 . 33.7(2) yes
C1 . Ti1 . C5 . 34.3(2) yes
C2 . Ti1 . C5 . 57.1(2) yes
C3 . Ti1 . C5 . 56.3(2) yes
C4 . Ti1 . C5 . 33.9(2) yes
Ti1 . Ti2 . Ti3 . 65.19(6) yes
Ti1 . Ti2 . O8 . 77.20(14) yes
Ti3 . Ti2 . O8 . 96.47(14) yes
Ti1 . Ti2 . O11 . 29.44(11) yes
Ti3 . Ti2 . O11 . 78.55(14) yes
O8 . Ti2 . O11 . 101.39(17) yes
Ti1 . Ti2 . O12 . 92.56(14) yes
Ti3 . Ti2 . O12 . 27.55(12) yes
O8 . Ti2 . O12 . 100.54(18) yes
O11 . Ti2 . O12 . 104.35(18) yes
Ti1 . Ti2 . C11 . 169.83(17) yes
Ti3 . Ti2 . C11 . 124.77(17) yes
O8 . Ti2 . C11 . 98.4(2) yes
O11 . Ti2 . C11 . 147.26(18) yes
O12 . Ti2 . C11 . 97.3(2) yes
Ti1 . Ti2 . C12 . 136.06(16) yes
Ti3 . Ti2 . C12 . 158.43(16) yes
O8 . Ti2 . C12 . 87.1(2) yes
O11 . Ti2 . C12 . 121.7(2) yes
O12 . Ti2 . C12 . 130.9(2) yes
Ti1 . Ti2 . C13 . 115.36(16) yes
Ti3 . Ti2 . C13 . 153.11(17) yes
O8 . Ti2 . C13 . 110.0(2) yes
O11 . Ti2 . C13 . 91.40(19) yes
O12 . Ti2 . C13 . 142.0(2) yes
Ti1 . Ti2 . C14 . 121.34(18) yes
Ti3 . Ti2 . C14 . 119.56(18) yes
O8 . Ti2 . C14 . 143.5(2) yes
O11 . Ti2 . C14 . 91.9(2) yes
O12 . Ti2 . C14 . 108.9(2) yes
Ti1 . Ti2 . C15 . 150.05(19) yes
Ti3 . Ti2 . C15 . 107.11(16) yes
O8 . Ti2 . C15 . 132.6(2) yes
O11 . Ti2 . C15 . 123.0(2) yes
O12 . Ti2 . C15 . 85.0(2) yes
C11 . Ti2 . C12 . 33.9(2) yes
C11 . Ti2 . C13 . 57.2(2) yes
C12 . Ti2 . C13 . 34.3(2) yes
C11 . Ti2 . C14 . 57.5(2) yes
C12 . Ti2 . C14 . 57.3(2) yes
C13 . Ti2 . C14 . 35.1(2) yes
C11 . Ti2 . C15 . 34.7(2) yes
C12 . Ti2 . C15 . 57.1(2) yes
C13 . Ti2 . C15 . 57.8(2) yes
C14 . Ti2 . C15 . 34.8(2) yes
Ti2 . Ti3 . Cl1 . 104.20(8) yes
Ti2 . Ti3 . O10 . 76.60(13) yes
Cl1 . Ti3 . O10 . 105.87(14) yes
Ti2 . Ti3 . O12 . 27.36(11) yes
Cl1 . Ti3 . O12 . 101.93(15) yes
O10 . Ti3 . O12 . 103.40(17) yes
Ti2 . Ti3 . C21 . 104.82(17) yes
Cl1 . Ti3 . C21 . 143.22(17) yes
O10 . Ti3 . C21 . 102.5(2) yes
O12 . Ti3 . C21 . 93.7(2) yes
Ti2 . Ti3 . C22 . 109.1(2) yes
Cl1 . Ti3 . C22 . 113.1(2) yes
O10 . Ti3 . C22 . 137.1(2) yes
O12 . Ti3 . C22 . 85.7(2) yes
C21 . Ti3 . C22 . 34.7(2) yes
Ti2 . Ti3 . C23 . 138.6(2) yes
Cl1 . Ti3 . C23 . 86.55(19) yes
O10 . Ti3 . C23 . 139.5(2) yes
O12 . Ti3 . C23 . 111.6(3) yes
C21 . Ti3 . C23 . 56.7(2) yes
Ti2 . Ti3 . C24 . 161.67(17) yes
Cl1 . Ti3 . C24 . 92.70(19) yes
O10 . Ti3 . C24 . 105.9(2) yes
O12 . Ti3 . C24 . 142.1(2) yes
C21 . Ti3 . C24 . 56.8(2) yes
Ti2 . Ti3 . C25 . 130.78(17) yes
Cl1 . Ti3 . C25 . 124.93(18) yes
O10 . Ti3 . C25 . 86.5(2) yes
O12 . Ti3 . C25 . 127.6(2) yes
C21 . Ti3 . C25 . 34.6(2) yes
C22 . Ti3 . C23 . 33.5(2) yes
C22 . Ti3 . C24 . 56.4(2) yes
C23 . Ti3 . C24 . 34.0(2) yes
C22 . Ti3 . C25 . 56.9(2) yes
C23 . Ti3 . C25 . 56.2(2) yes
C24 . Ti3 . C25 . 33.6(2) yes
O1 . P1 . O5 . 99.3(2) yes
O1 . P1 . O6 . 109.2(3) yes
O5 . P1 . O6 . 110.9(3) yes
O1 . P1 . O7 . 107.7(2) yes
O5 . P1 . O7 . 106.5(2) yes
O6 . P1 . O7 . 121.0(3) yes
O1 . P2 . O2 . 110.9(3) yes
O1 . P2 . O3 . 102.9(2) yes
O2 . P2 . O3 . 110.9(2) yes
O1 . P2 . O8 . 107.5(2) yes
O2 . P2 . O8 . 117.1(3) yes
O3 . P2 . O8 . 106.6(2) yes
O3 . P3 . O4 . 109.6(3) yes
O3 . P3 . O5 . 99.9(2) yes
O4 . P3 . O5 . 111.4(3) yes
O3 . P3 . O9 . 107.4(2) yes
O4 . P3 . O9 . 119.3(3) yes
O5 . P3 . O9 . 107.4(2) yes
N1 . P4 . C31 . 113.1(3) yes
N1 . P4 . C37 . 107.4(3) yes
C31 . P4 . C37 . 106.2(3) yes
N1 . P4 . C43 . 113.2(3) yes
C31 . P4 . C43 . 108.6(3) yes
C37 . P4 . C43 . 108.0(3) yes
N1 . P5 . C49 . 114.6(3) yes
N1 . P5 . C55 . 111.4(3) yes
C49 . P5 . C55 . 107.5(3) yes
N1 . P5 . C61 . 108.7(3) yes
C49 . P5 . C61 . 107.7(3) yes
C55 . P5 . C61 . 106.5(3) yes
P1 . O1 . P2 . 125.3(3) yes
P2 . O3 . P3 . 130.5(3) yes
P1 . O5 . P3 . 120.0(3) yes
Ti1 . O7 . P1 . 143.3(2) yes
Ti2 . O8 . P2 . 162.7(3) yes
Ti1 . O9 . P3 . 140.8(2) yes
Ti1 . O10 . Ti3 . 141.8(2) yes
Ti1 . O11 . Ti2 . 122.68(19) yes
Ti2 . O12 . Ti3 . 125.1(2) yes
P4 . N1 . P5 . 140.8(3) yes
Ti1 . C1 . C2 . 72.4(3) yes
Ti1 . C1 . C5 . 74.6(3) yes
C2 . C1 . C5 . 107.6(6) yes
Ti1 . C1 . C6 . 120.5(4) yes
C2 . C1 . C6 . 126.0(7) yes
C5 . C1 . C6 . 126.3(7) yes
Ti1 . C2 . C1 . 72.8(3) yes
Ti1 . C2 . C3 . 74.4(3) yes
C1 . C2 . C3 . 107.7(6) yes
Ti1 . C2 . C7 . 119.9(4) yes
C1 . C2 . C7 . 126.4(7) yes
C3 . C2 . C7 . 125.8(7) yes
Ti1 . C3 . C2 . 71.2(3) yes
Ti1 . C3 . C4 . 73.3(3) yes
C2 . C3 . C4 . 108.2(6) yes
Ti1 . C3 . C8 . 122.5(4) yes
C2 . C3 . C8 . 125.7(6) yes
C4 . C3 . C8 . 126.1(6) yes
Ti1 . C4 . C3 . 73.0(3) yes
Ti1 . C4 . C5 . 73.3(3) yes
C3 . C4 . C5 . 108.4(6) yes
Ti1 . C4 . C9 . 121.9(4) yes
C3 . C4 . C9 . 126.5(6) yes
C5 . C4 . C9 . 125.0(6) yes
Ti1 . C5 . C1 . 71.0(3) yes
Ti1 . C5 . C4 . 72.8(3) yes
C1 . C5 . C4 . 107.9(6) yes
Ti1 . C5 . C10 . 124.2(4) yes
C1 . C5 . C10 . 127.1(6) yes
C4 . C5 . C10 . 124.9(6) yes
C1 . C6 . H1 . 109.2(9) no
C1 . C6 . H2 . 110.2(9) no
H1 . C6 . H2 . 109.5(1) no
C1 . C6 . H3 . 109.0(9) no
H1 . C6 . H3 . 109.5(1) no
H2 . C6 . H3 . 109.5(1) no
C2 . C7 . H4 . 109.5(9) no
C2 . C7 . H5 . 109.8(9) no
H4 . C7 . H5 . 109.5(1) no
C2 . C7 . H6 . 109.2(9) no
H4 . C7 . H6 . 109.5(1) no
H5 . C7 . H6 . 109.5(1) no
C3 . C8 . H7 . 109.0(8) no
C3 . C8 . H8 . 110.0(8) no
H7 . C8 . H8 . 109.5(9) no
C3 . C8 . H9 . 109.4(8) no
H7 . C8 . H9 . 109.5(9) no
H8 . C8 . H9 . 109.5(9) no
C4 . C9 . H10 . 109.3(8) no
C4 . C9 . H11 . 109.7(8) no
H10 . C9 . H11 . 109.5(9) no
C4 . C9 . H12 . 109.4(8) no
H10 . C9 . H12 . 109.5(9) no
H11 . C9 . H12 . 109.5(9) no
C5 . C10 . H13 . 109.6(8) no
C5 . C10 . H14 . 109.5(8) no
H13 . C10 . H14 . 109.5(9) no
C5 . C10 . H15 . 109.3(8) no
H13 . C10 . H15 . 109.5(9) no
H14 . C10 . H15 . 109.5(9) no
Ti2 . C11 . C12 . 73.3(3) yes
Ti2 . C11 . C15 . 71.3(3) yes
C12 . C11 . C15 . 107.9(6) yes
Ti2 . C11 . C16 . 119.5(4) yes
C12 . C11 . C16 . 125.2(7) yes
C15 . C11 . C16 . 126.9(7) yes
Ti2 . C12 . C11 . 72.8(3) yes
Ti2 . C12 . C13 . 71.9(3) yes
C11 . C12 . C13 . 109.0(6) yes
Ti2 . C12 . C17 . 124.7(4) yes
C11 . C12 . C17 . 125.3(6) yes
C13 . C12 . C17 . 125.6(6) yes
Ti2 . C13 . C12 . 73.7(3) yes
Ti2 . C13 . C14 . 71.1(3) yes
C12 . C13 . C14 . 107.0(5) yes
Ti2 . C13 . C18 . 121.4(5) yes
C12 . C13 . C18 . 127.3(7) yes
C14 . C13 . C18 . 125.7(7) yes
Ti2 . C14 . C13 . 73.8(3) yes
Ti2 . C14 . C15 . 73.2(3) yes
C13 . C14 . C15 . 108.2(6) yes
Ti2 . C14 . C19 . 119.5(5) yes
C13 . C14 . C19 . 125.5(7) yes
C15 . C14 . C19 . 126.3(8) yes
Ti2 . C15 . C11 . 74.1(3) yes
Ti2 . C15 . C14 . 72.0(3) yes
C11 . C15 . C14 . 107.9(6) yes
Ti2 . C15 . C20 . 121.1(4) yes
C11 . C15 . C20 . 125.9(7) yes
C14 . C15 . C20 . 126.2(7) yes
C11 . C16 . H16 . 109.4(9) no
C11 . C16 . H17 . 109.4(9) no
H16 . C16 . H17 . 109.5(1) no
C11 . C16 . H18 . 109.6(9) no
H16 . C16 . H18 . 109.5(1) no
H17 . C16 . H18 . 109.5(1) no
C12 . C17 . H19 . 109.7(8) no
C12 . C17 . H20 . 108.9(8) no
H19 . C17 . H20 . 109.5(1) no
C12 . C17 . H21 . 109.8(8) no
H19 . C17 . H21 . 109.5(1) no
H20 . C17 . H21 . 109.5(1) no
C13 . C18 . H22 . 109.1(9) no
C13 . C18 . H23 . 109.4(9) no
H22 . C18 . H23 . 109.5(1) no
C13 . C18 . H24 . 109.9(9) no
H22 . C18 . H24 . 109.5(1) no
H23 . C18 . H24 . 109.5(1) no
C14 . C19 . H25 . 109.4(1) no
C14 . C19 . H26 . 109.4(1) no
H25 . C19 . H26 . 109.5(1) no
C14 . C19 . H27 . 109.6(1) no
H25 . C19 . H27 . 109.5(1) no
H26 . C19 . H27 . 109.5(1) no
C15 . C20 . H28 . 109.4(9) no
C15 . C20 . H29 . 110.0(9) no
H28 . C20 . H29 . 109.5(1) no
C15 . C20 . H30 . 109.0(9) no
H28 . C20 . H30 . 109.5(1) no
H29 . C20 . H30 . 109.5(1) no
Ti3 . C21 . C22 . 74.6(4) yes
Ti3 . C21 . C25 . 73.7(3) yes
C22 . C21 . C25 . 107.5(6) yes
Ti3 . C21 . C26 . 120.6(4) yes
C22 . C21 . C26 . 125.9(7) yes
C25 . C21 . C26 . 126.5(7) yes
Ti3 . C22 . C21 . 70.7(3) yes
Ti3 . C22 . C23 . 74.1(4) yes
C21 . C22 . C23 . 107.6(6) yes
Ti3 . C22 . C27 . 120.8(4) yes
C21 . C22 . C27 . 125.4(8) yes
C23 . C22 . C27 . 127.0(8) yes
Ti3 . C23 . C22 . 72.3(4) yes
Ti3 . C23 . C24 . 72.1(4) yes
C22 . C23 . C24 . 108.2(6) yes
Ti3 . C23 . C28 . 124.9(5) yes
C22 . C23 . C28 . 125.0(9) yes
C24 . C23 . C28 . 126.6(9) yes
Ti3 . C24 . C23 . 74.0(4) yes
Ti3 . C24 . C25 . 72.2(3) yes
C23 . C24 . C25 . 108.2(6) yes
Ti3 . C24 . C29 . 122.4(5) yes
C23 . C24 . C29 . 125.3(8) yes
C25 . C24 . C29 . 126.4(8) yes
Ti3 . C25 . C21 . 71.7(3) yes
Ti3 . C25 . C24 . 74.1(4) yes
C21 . C25 . C24 . 108.5(6) yes
Ti3 . C25 . C30 . 121.1(4) yes
C21 . C25 . C30 . 125.8(7) yes
C24 . C25 . C30 . 125.7(7) yes
C21 . C26 . H31 . 109.5(1) no
C21 . C26 . H32 . 108.9(1) no
H31 . C26 . H32 . 109.5(1) no
C21 . C26 . H33 . 110.0(1) no
H31 . C26 . H33 . 109.5(1) no
H32 . C26 . H33 . 109.5(1) no
C22 . C27 . H34 . 109.6(1) no
C22 . C27 . H35 . 109.6(1) no
H34 . C27 . H35 . 109.5(1) no
C22 . C27 . H36 . 109.2(1) no
H34 . C27 . H36 . 109.5(1) no
H35 . C27 . H36 . 109.5(1) no
C23 . C28 . H37 . 107.8(1) no
C23 . C28 . H38 . 110.0(1) no
H37 . C28 . H38 . 109.5(1) no
C23 . C28 . H39 . 110.6(1) no
H37 . C28 . H39 . 109.5(1) no
H38 . C28 . H39 . 109.5(1) no
C24 . C29 . H40 . 110.2(1) no
C24 . C29 . H41 . 109.3(1) no
H40 . C29 . H41 . 109.5(1) no
C24 . C29 . H42 . 108.9(1) no
H40 . C29 . H42 . 109.5(1) no
H41 . C29 . H42 . 109.5(1) no
C25 . C30 . H43 . 109.3(9) no
C25 . C30 . H44 . 109.4(9) no
H43 . C30 . H44 . 109.5(1) no
C25 . C30 . H45 . 109.7(9) no
H43 . C30 . H45 . 109.5(1) no
H44 . C30 . H45 . 109.5(1) no
P4 . C31 . C32 . 119.0(5) yes
P4 . C31 . C36 . 122.2(5) yes
C32 . C31 . C36 . 118.5(6) yes
C31 . C32 . C33 . 120.6(7) yes
C31 . C32 . H46 . 119.0(8) no
C33 . C32 . H46 . 120.4(8) no
C32 . C33 . C34 . 120.3(7) yes
C32 . C33 . H47 . 119.9(9) no
C34 . C33 . H47 . 119.7(9) no
C33 . C34 . C35 . 120.5(7) yes
C33 . C34 . H48 . 120.0(1) no
C35 . C34 . H48 . 119.5(1) no
C34 . C35 . C36 . 120.4(7) yes
C34 . C35 . H49 . 120.0(9) no
C36 . C35 . H49 . 119.6(9) no
C31 . C36 . C35 . 119.7(7) yes
C31 . C36 . H50 . 119.6(8) no
C35 . C36 . H50 . 120.7(8) no
P4 . C37 . C38 . 120.6(5) yes
P4 . C37 . C42 . 120.8(5) yes
C38 . C37 . C42 . 118.6(6) yes
C37 . C38 . C39 . 121.0(6) yes
C37 . C38 . H51 . 119.0(8) no
C39 . C38 . H51 . 120.0(9) no
C38 . C39 . C40 . 118.8(7) yes
C38 . C39 . H52 . 120.5(9) no
C40 . C39 . H52 . 120.7(9) no
C39 . C40 . C41 . 121.4(7) yes
C39 . C40 . H53 . 119.4(9) no
C41 . C40 . H53 . 119.3(9) no
C40 . C41 . C42 . 120.2(7) yes
C40 . C41 . H54 . 119.9(1) no
C42 . C41 . H54 . 119.9(9) no
C37 . C42 . C41 . 120.0(7) yes
C37 . C42 . H55 . 119.6(8) no
C41 . C42 . H55 . 120.3(9) no
P4 . C43 . C44 . 118.9(5) yes
P4 . C43 . C48 . 120.9(5) yes
C44 . C43 . C48 . 119.6(6) yes
C43 . C44 . C45 . 119.2(6) yes
C43 . C44 . H56 . 119.7(8) no
C45 . C44 . H56 . 121.1(8) no
C44 . C45 . C46 . 120.6(7) yes
C44 . C45 . H57 . 119.6(9) no
C46 . C45 . H57 . 119.7(9) no
C45 . C46 . C47 . 120.4(7) yes
C45 . C46 . H58 . 119.8(1) no
C47 . C46 . H58 . 119.8(1) no
C46 . C47 . C48 . 119.9(7) yes
C46 . C47 . H59 . 120.1(1) no
C48 . C47 . H59 . 119.9(9) no
C43 . C48 . C47 . 120.2(6) yes
C43 . C48 . H60 . 119.2(7) no
C47 . C48 . H60 . 120.6(8) no
P5 . C49 . C50 . 118.5(5) yes
P5 . C49 . C54 . 123.2(5) yes
C50 . C49 . C54 . 118.2(5) yes
C49 . C50 . C51 . 120.5(6) yes
C49 . C50 . H61 . 119.3(7) no
C51 . C50 . H61 . 120.2(8) no
C50 . C51 . C52 . 120.1(7) yes
C50 . C51 . H62 . 120.1(9) no
C52 . C51 . H62 . 119.9(9) no
C51 . C52 . C53 . 120.1(7) yes
C51 . C52 . H63 . 119.9(9) no
C53 . C52 . H63 . 120.0(9) no
C52 . C53 . C54 . 120.4(7) yes
C52 . C53 . H64 . 119.9(9) no
C54 . C53 . H64 . 119.7(9) no
C49 . C54 . C53 . 120.7(6) yes
C49 . C54 . H65 . 119.0(8) no
C53 . C54 . H65 . 120.3(8) no
P5 . C55 . C56 . 118.9(5) yes
P5 . C55 . C60 . 122.0(6) yes
C56 . C55 . C60 . 119.0(6) yes
C55 . C56 . C57 . 120.4(8) yes
C55 . C56 . H66 . 119.4(9) no
C57 . C56 . H66 . 120.3(9) no
C56 . C57 . C58 . 120.2(9) yes
C56 . C57 . H67 . 120.5(1) no
C58 . C57 . H67 . 119.4(1) no
C57 . C58 . C59 . 120.0(8) yes
C57 . C58 . H68 . 120.1(1) no
C59 . C58 . H68 . 119.8(1) no
C58 . C59 . C60 . 120.7(9) yes
C58 . C59 . H69 . 119.1(1) no
C60 . C59 . H69 . 120.2(1) no
C55 . C60 . C59 . 119.7(8) yes
C55 . C60 . H70 . 119.7(9) no
C59 . C60 . H70 . 120.5(1) no
P5 . C61 . C62 . 120.9(5) yes
P5 . C61 . C66 . 119.4(5) yes
C62 . C61 . C66 . 119.6(6) yes
C61 . C62 . C63 . 120.1(6) yes
C61 . C62 . H71 . 119.1(8) no
C63 . C62 . H71 . 120.8(8) no
C62 . C63 . C64 . 120.2(7) yes
C62 . C63 . H72 . 119.7(9) no
C64 . C63 . H72 . 120.1(9) no
C63 . C64 . C65 . 120.5(7) yes
C63 . C64 . H73 . 119.9(1) no
C65 . C64 . H73 . 119.6(1) no
C64 . C65 . C66 . 120.1(7) yes
C64 . C65 . H74 . 119.7(9) no
C66 . C65 . H74 . 120.3(9) no
C61 . C66 . C65 . 119.5(6) yes
C61 . C66 . H75 . 119.9(8) no
C65 . C66 . H75 . 120.6(8) no
Cl2 . C67 . H76 . 104.0(2) no
Cl2 . C67 . H77 . 111.8(2) no
H76 . C67 . H77 . 109.5(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 . Ti2 . 3.2238(18) yes
Ti1 . O7 . 2.103(4) yes
Ti1 . O9 . 2.025(4) yes
Ti1 . O10 . 1.910(4) yes
Ti1 . O11 . 1.882(4) yes
Ti1 . C1 . 2.367(6) yes
Ti1 . C2 . 2.362(6) yes
Ti1 . C3 . 2.404(6) yes
Ti1 . C4 . 2.408(6) yes
Ti1 . C5 . 2.414(6) yes
Ti2 . Ti3 . 3.234(3) yes
Ti2 . O8 . 1.926(4) yes
Ti2 . O11 . 1.791(4) yes
Ti2 . O12 . 1.816(4) yes
Ti2 . C11 . 2.380(6) yes
Ti2 . C12 . 2.386(6) yes
Ti2 . C13 . 2.363(6) yes
Ti2 . C14 . 2.328(6) yes
Ti2 . C15 . 2.343(6) yes
Ti3 . Cl1 . 2.319(2) yes
Ti3 . O10 . 1.771(4) yes
Ti3 . O12 . 1.828(4) yes
Ti3 . C21 . 2.339(6) yes
Ti3 . C22 . 2.390(6) yes
Ti3 . C23 . 2.412(7) yes
Ti3 . C24 . 2.388(6) yes
Ti3 . C25 . 2.364(6) yes
Cl2 . C67 . 2.00(2) yes
P1 . O1 . 1.627(4) yes
P1 . O5 . 1.614(5) yes
P1 . O6 . 1.451(5) yes
P1 . O7 . 1.492(4) yes
P2 . O1 . 1.593(4) yes
P2 . O2 . 1.457(4) yes
P2 . O3 . 1.600(4) yes
P2 . O8 . 1.507(4) yes
P3 . O3 . 1.619(4) yes
P3 . O4 . 1.455(4) yes
P3 . O5 . 1.612(5) yes
P3 . O9 . 1.505(4) yes
P4 . N1 . 1.582(5) yes
P4 . C31 . 1.794(6) yes
P4 . C37 . 1.796(6) yes
P4 . C43 . 1.808(6) yes
P5 . N1 . 1.582(5) yes
P5 . C49 . 1.793(5) yes
P5 . C55 . 1.804(6) yes
P5 . C61 . 1.793(6) yes
C1 . C2 . 1.416(9) yes
C1 . C5 . 1.412(9) yes
C1 . C6 . 1.501(9) yes
C2 . C3 . 1.412(9) yes
C2 . C7 . 1.488(9) yes
C3 . C4 . 1.396(8) yes
C3 . C8 . 1.506(8) yes
C4 . C5 . 1.407(8) yes
C4 . C9 . 1.513(9) yes
C5 . C10 . 1.493(9) yes
C6 . H1 . 0.95(2) no
C6 . H2 . 0.95(2) no
C6 . H3 . 0.95(2) no
C7 . H4 . 0.95(2) no
C7 . H5 . 0.95(2) no
C7 . H6 . 0.95(2) no
C8 . H7 . 0.95(2) no
C8 . H8 . 0.95(2) no
C8 . H9 . 0.95(2) no
C9 . H10 . 0.95(2) no
C9 . H11 . 0.95(2) no
C9 . H12 . 0.95(2) no
C10 . H13 . 0.95(2) no
C10 . H14 . 0.95(2) no
C10 . H15 . 0.95(2) no
C11 . C12 . 1.388(8) yes
C11 . C15 . 1.407(9) yes
C11 . C16 . 1.513(9) yes
C12 . C13 . 1.401(8) yes
C12 . C17 . 1.499(9) yes
C13 . C14 . 1.413(9) yes
C13 . C18 . 1.499(9) yes
C14 . C15 . 1.396(9) yes
C14 . C19 . 1.499(9) yes
C15 . C20 . 1.510(9) yes
C16 . H16 . 0.95(2) no
C16 . H17 . 0.95(3) no
C16 . H18 . 0.95(2) no
C17 . H19 . 0.95(2) no
C17 . H20 . 0.95(2) no
C17 . H21 . 0.95(2) no
C18 . H22 . 0.95(2) no
C18 . H23 . 0.95(3) no
C18 . H24 . 0.95(2) no
C19 . H25 . 0.95(3) no
C19 . H26 . 0.95(2) no
C19 . H27 . 0.95(2) no
C20 . H28 . 0.95(3) no
C20 . H29 . 0.95(2) no
C20 . H30 . 0.95(2) no
C21 . C22 . 1.411(9) yes
C21 . C25 . 1.397(8) yes
C21 . C26 . 1.493(9) yes
C22 . C23 . 1.39(1) yes
C22 . C27 . 1.510(9) yes
C23 . C24 . 1.40(1) yes
C23 . C28 . 1.50(1) yes
C24 . C25 . 1.375(9) yes
C24 . C29 . 1.51(1) yes
C25 . C30 . 1.521(9) yes
C26 . H31 . 0.95(2) no
C26 . H32 . 0.95(2) no
C26 . H33 . 0.95(2) no
C27 . H34 . 0.95(1) no
C27 . H35 . 0.95(2) no
C27 . H36 . 0.95(2) no
C28 . H37 . 0.95(2) no
C28 . H38 . 0.95(2) no
C28 . H39 . 0.95(2) no
C29 . H40 . 0.95(2) no
C29 . H41 . 0.95(2) no
C29 . H42 . 0.95(2) no
C30 . H43 . 0.95(2) no
C30 . H44 . 0.95(2) no
C30 . H45 . 0.95(2) no
C31 . C32 . 1.395(8) yes
C31 . C36 . 1.389(8) yes
C32 . C33 . 1.378(9) yes
C32 . H46 . 0.95(1) no
C33 . C34 . 1.35(1) yes
C33 . H47 . 0.95(1) no
C34 . C35 . 1.37(1) yes
C34 . H48 . 0.95(2) no
C35 . C36 . 1.392(9) yes
C35 . H49 . 0.95(1) no
C36 . H50 . 0.95(1) no
C37 . C38 . 1.371(8) yes
C37 . C42 . 1.395(8) yes
C38 . C39 . 1.395(9) yes
C38 . H51 . 0.95(2) no
C39 . C40 . 1.367(9) yes
C39 . H52 . 0.95(2) no
C40 . C41 . 1.35(1) yes
C40 . H53 . 0.95(1) no
C41 . C42 . 1.379(9) yes
C41 . H54 . 0.95(2) no
C42 . H55 . 0.95(2) no
C43 . C44 . 1.381(8) yes
C43 . C48 . 1.396(8) yes
C44 . C45 . 1.381(9) yes
C44 . H56 . 0.95(2) no
C45 . C46 . 1.38(1) yes
C45 . H57 . 0.95(2) no
C46 . C47 . 1.36(1) yes
C46 . H58 . 0.95(2) no
C47 . C48 . 1.376(9) yes
C47 . H59 . 0.95(2) no
C48 . H60 . 0.95(2) no
C49 . C50 . 1.389(8) yes
C49 . C54 . 1.382(8) yes
C50 . C51 . 1.373(9) yes
C50 . H61 . 0.95(2) no
C51 . C52 . 1.360(9) yes
C51 . H62 . 0.95(2) no
C52 . C53 . 1.368(9) yes
C52 . H63 . 0.95(2) no
C53 . C54 . 1.363(9) yes
C53 . H64 . 0.95(2) no
C54 . H65 . 0.95(2) no
C55 . C56 . 1.372(9) yes
C55 . C60 . 1.389(9) yes
C56 . C57 . 1.38(1) yes
C56 . H66 . 0.95(2) no
C57 . C58 . 1.353(12) yes
C57 . H67 . 0.95(2) no
C58 . C59 . 1.370(12) yes
C58 . H68 . 0.95(2) no
C59 . C60 . 1.37(1) yes
C59 . H69 . 0.95(2) no
C60 . H70 . 0.95(2) no
C61 . C62 . 1.390(8) yes
C61 . C66 . 1.384(8) yes
C62 . C63 . 1.378(9) yes
C62 . H71 . 0.95(2) no
C63 . C64 . 1.37(1) yes
C63 . H72 . 0.95(2) no
C64 . C65 . 1.37(1) yes
C64 . H73 . 0.95(2) no
C65 . C66 . 1.394(9) yes
C65 . H74 . 0.95(2) no
C66 . H75 . 0.95(2) no
C67 . H76 . 0.95(3) no
C67 . H77 . 0.95(2) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Ti1 . Ti2 . 3.2238(18) yes
Ti1 . Ti3 . 3.478(3) yes
Ti1 . P1 . 3.418(2) yes
Ti1 . P3 . 3.330(2) yes
Ti1 . O7 . 2.103(4) yes
Ti1 . O8 . 3.369(4) yes
Ti1 . O9 . 2.025(4) yes
Ti1 . O10 . 1.910(4) yes
Ti1 . O11 . 1.882(4) yes
Ti1 . C1 . 2.367(6) yes
Ti1 . C2 . 2.362(6) yes
Ti1 . C3 . 2.404(6) yes
Ti1 . C4 . 2.408(6) yes
Ti1 . C5 . 2.414(6) yes
Ti1 . C6 . 3.386(7) yes
Ti1 . C7 . 3.361(7) yes
Ti1 . C8 . 3.455(7) yes
Ti1 . C9 . 3.455(7) yes
Ti1 . C10 . 3.480(7) yes
Ti1 . H3 . 3.3(2) no
Ti1 . H6 . 3.27(9) no
Ti1 . H7 . 3.4(2) no
Ti1 . H10 . 3.4(2) no
Ti1 . H13 . 3.4(3) no
Ti2 . Ti3 . 3.234(3) yes
Ti2 . P2 . 3.395(2) yes
Ti2 . O7 . 3.561(4) yes
Ti2 . O8 . 1.926(4) yes
Ti2 . O10 . 3.307(4) yes
Ti2 . O11 . 1.791(4) yes
Ti2 . O12 . 1.816(4) yes
Ti2 . C11 . 2.380(6) yes
Ti2 . C12 . 2.386(6) yes
Ti2 . C13 . 2.363(6) yes
Ti2 . C14 . 2.328(6) yes
Ti2 . C15 . 2.343(6) yes
Ti2 . C16 . 3.391(7) yes
Ti2 . C17 . 3.465(7) yes
Ti2 . C18 . 3.395(8) yes
Ti2 . C19 . 3.332(7) yes
Ti2 . C20 . 3.379(7) yes
Ti2 . H18 . 3.3(2) no
Ti2 . H21 . 3.4(2) no
Ti2 . H22 . 3.3(1) no
Ti2 . H25 . 3.2(2) no
Ti2 . H28 . 3.3(2) no
Ti3 . Cl1 . 2.319(2) yes
Ti3 . O10 . 1.771(4) yes
Ti3 . O11 . 3.371(5) yes
Ti3 . O12 . 1.828(4) yes
Ti3 . C21 . 2.339(6) yes
Ti3 . C22 . 2.390(6) yes
Ti3 . C23 . 2.412(7) yes
Ti3 . C24 . 2.388(6) yes
Ti3 . C25 . 2.364(6) yes
Ti3 . C26 . 3.354(8) yes
Ti3 . C27 . 3.419(7) yes
Ti3 . C28 . 3.495(8) yes
Ti3 . C29 . 3.445(8) yes
Ti3 . C30 . 3.408(8) yes
Ti3 . H13 . 3.4(2) no
Ti3 . H32 . 3.3(1) no
Ti3 . H35 . 3.4(2) no
Ti3 . H38 . 3.5(3) no
Ti3 . H41 . 3.4(3) no
Ti3 . H44 . 3.3(1) no
Cl1 . O10 . 3.280(4) yes
Cl1 . O12 . 3.236(4) yes
Cl1 . C23 . 3.244(7) yes
Cl1 . C24 . 3.406(7) yes
Cl1 . C28 . 3.38(1) yes
Cl1 . H1 . 3.2(1) no
Cl1 . H15 . 3.2(2) no
Cl1 . H27 2_466 3.5(6) no
Cl1 . H28 . 3.5(3) no
Cl1 . H37 . 3.34(7) no
Cl1 . H38 . 3.0(1) no
Cl1 . H41 . 3.5(2) no
Cl1 . H42 . 3.5(3) no
Cl2 . C67 . 2.00(2) yes
Cl2 . C67 2_665 2.38(2) yes
Cl2 . H51 . 3.2(2) no
Cl2 . H52 . 3.3(2) no
Cl2 . H75 . 3.18(9) no
Cl2 . H76 . 2.4(1) no
Cl2 . H76 2_665 2.5(1) no
Cl2 . H77 . 2.5(1) no
Cl2 . H77 2_665 2.6(1) no
P1 . P2 . 2.860(3) yes
P1 . P3 . 2.794(3) yes
P1 . O1 . 1.627(4) yes
P1 . O3 . 3.066(5) yes
P1 . O5 . 1.614(5) yes
P1 . O6 . 1.451(5) yes
P1 . O7 . 1.492(4) yes
P1 . O8 . 3.400(5) yes
P1 . O9 . 3.147(5) yes
P1 . H6 . 3.5(2) no
P1 . H7 . 3.1(2) no
P1 . H8 . 3.4(3) no
P1 . H48 2_465 3.5(2) no
P2 . P3 . 2.923(3) yes
P2 . O1 . 1.593(4) yes
P2 . O2 . 1.457(4) yes
P2 . O3 . 1.600(4) yes
P2 . O5 . 3.119(4) yes
P2 . O7 . 3.263(4) yes
P2 . O8 . 1.507(4) yes
P2 . O9 . 3.467(4) yes
P2 . C17 . 3.550(8) yes
P2 . H21 . 2.8(1) no
P2 . H32 . 3.2(2) no
P2 . H54 . 3.5(2) no
P2 . H74 2_565 3.1(3) no
P3 . O1 . 3.128(5) yes
P3 . O3 . 1.619(4) yes
P3 . O4 . 1.455(4) yes
P3 . O5 . 1.612(5) yes
P3 . O7 . 3.062(5) yes
P3 . O8 . 3.525(4) yes
P3 . O9 . 1.505(4) yes
P3 . H7 . 3.4(2) no
P3 . H32 . 3.4(2) no
P3 . H59 1_565 3.6(1) no
P3 . H69 1_465 3.5(5) no
P3 . H73 2_565 3.2(6) no
P4 . P5 . 2.980(3) yes
P4 . N1 . 1.582(5) yes
P4 . C31 . 1.794(6) yes
P4 . C32 . 2.755(7) yes
P4 . C36 . 2.793(7) yes
P4 . C37 . 1.796(6) yes
P4 . C38 . 2.758(7) yes
P4 . C42 . 2.782(7) yes
P4 . C43 . 1.808(6) yes
P4 . C44 . 2.755(7) yes
P4 . C48 . 2.794(6) yes
P4 . H46 . 2.8(1) no
P4 . H50 . 2.90(5) no
P4 . H51 . 2.8(2) no
P4 . H55 . 2.9(2) no
P4 . H56 . 2.8(2) no
P4 . H60 . 2.9(2) no
P4 . H66 . 3.4(3) no
P5 . N1 . 1.582(5) yes
P5 . C49 . 1.793(5) yes
P5 . C50 . 2.743(7) yes
P5 . C54 . 2.800(6) yes
P5 . C55 . 1.804(6) yes
P5 . C56 . 2.744(7) yes
P5 . C60 . 2.800(7) yes
P5 . C61 . 1.793(6) yes
P5 . C62 . 2.776(6) yes
P5 . C66 . 2.752(6) yes
P5 . H61 . 2.8(2) no
P5 . H65 . 2.9(2) no
P5 . H66 . 2.8(1) no
P5 . H70 . 2.90(9) no
P5 . H71 . 2.9(2) no
P5 . H75 . 2.8(2) no
O1 . O2 . 2.513(6) yes
O1 . O3 . 2.497(6) yes
O1 . O5 . 2.471(6) yes
O1 . O6 . 2.511(6) yes
O1 . O7 . 2.520(6) yes
O1 . O8 . 2.500(6) yes
O1 . C17 . 3.550(9) yes
O1 . H20 . 3.3(1) no
O1 . H21 . 3.04(7) no
O1 . H48 2_465 3.1(2) no
O1 . H52 1_455 3.3(6) no
O1 . H74 2_565 3.6(4) no
O2 . O3 . 2.519(6) yes
O2 . O8 . 2.528(6) yes
O2 . C17 . 3.518(9) yes
O2 . C41 . 3.452(9) yes
O2 . C65 2_565 3.333(8) yes
O2 . H21 . 2.6(1) no
O2 . H54 . 2.56(5) no
O2 . H74 2_565 2.4(2) no
O2 . H76 2_565 2.8(2) no
O2 . H77 1_455 3.3(1) no
O3 . O4 . 2.513(6) yes
O3 . O5 . 2.474(6) yes
O3 . O7 . 3.465(6) yes
O3 . O8 . 2.491(5) yes
O3 . O9 . 2.518(5) yes
O3 . C26 . 3.45(1) yes
O3 . H32 . 2.6(1) no
O3 . H63 1_565 3.2(2) no
O3 . H73 2_565 3.1(5) no
O3 . H74 2_565 3.1(3) no
O4 . O5 . 2.535(7) yes
O4 . O9 . 2.555(6) yes
O4 . C47 1_565 3.256(9) yes
O4 . C59 1_465 3.440(11) yes
O4 . H59 1_565 2.5(1) no
O4 . H60 1_565 3.2(1) no
O4 . H63 1_565 3.5(2) no
O4 . H69 1_465 2.6(5) no
O4 . H73 2_565 2.9(6) no
O5 . O6 . 2.526(7) yes
O5 . O7 . 2.490(6) yes
O5 . O9 . 2.514(6) yes
O5 . C8 . 3.544(8) yes
O5 . H7 . 2.7(2) no
O5 . H48 2_465 3.5(3) no
O5 . H73 2_565 3.0(6) no
O6 . O7 . 2.562(6) yes
O6 . C33 2_465 3.325(8) yes
O6 . C53 1_465 3.221(9) yes
O6 . C54 1_465 3.445(8) yes
O6 . H7 . 3.5(3) no
O6 . H8 . 3.4(2) no
O6 . H47 2_465 2.5(3) no
O6 . H48 2_465 3.1(2) no
O6 . H52 1_455 3.1(1) no
O6 . H53 1_455 3.2(7) no
O6 . H64 1_465 3.0(5) no
O6 . H65 1_465 3.4(4) no
O7 . O8 . 3.116(6) yes
O7 . O9 . 2.649(6) yes
O7 . O11 . 2.585(5) yes
O7 . C2 . 2.920(7) yes
O7 . C3 . 2.911(7) yes
O7 . C7 . 3.087(8) yes
O7 . C8 . 3.095(8) yes
O7 . H6 . 2.4(1) no
O7 . H7 . 2.86(6) no
O7 . H8 . 3.0(2) no
O7 . H22 . 3.1(2) no
O8 . O9 . 3.412(6) yes
O8 . O11 . 2.878(5) yes
O8 . O12 . 2.879(5) yes
O8 . C11 . 3.273(7) yes
O8 . C12 . 2.990(7) yes
O8 . C13 . 3.523(7) yes
O8 . C17 . 3.232(8) yes
O8 . C26 . 3.551(9) yes
O8 . H18 . 3.1(1) no
O8 . H20 . 3.6(3) no
O8 . H21 . 2.7(2) no
O8 . H31 . 3.47(6) no
O8 . H32 . 2.8(2) no
O9 . O10 . 2.642(5) yes
O9 . O11 . 3.575(5) yes
O9 . C3 . 3.216(7) yes
O9 . C4 . 2.981(7) yes
O9 . C9 . 3.130(8) yes
O9 . H7 . 3.1(1) no
O9 . H10 . 2.7(2) no
O9 . H11 . 3.2(2) no
O9 . H32 . 3.3(2) no
O9 . H43 . 3.2(1) no
O9 . H44 . 3.3(2) no
O10 . O11 . 2.654(5) yes
O10 . O12 . 2.824(5) yes
O10 . C1 . 3.206(7) yes
O10 . C4 . 3.244(7) yes
O10 . C5 . 2.747(7) yes
O10 . C10 . 2.924(8) yes
O10 . C21 . 3.223(7) yes
O10 . C24 . 3.339(8) yes
O10 . C25 . 2.867(7) yes
O10 . C30 . 3.079(9) yes
O10 . H10 . 3.40(5) no
O10 . H13 . 2.5(1) no
O10 . H15 . 3.1(1) no
O10 . H32 . 3.3(2) no
O10 . H41 . 3.6(3) no
O10 . H43 . 3.3(2) no
O10 . H44 . 2.6(1) no
O11 . O12 . 2.850(5) yes
O11 . C1 . 2.935(7) yes
O11 . C2 . 3.089(7) yes
O11 . C6 . 3.132(8) yes
O11 . C7 . 3.437(8) yes
O11 . C13 . 3.000(7) yes
O11 . C14 . 2.984(7) yes
O11 . C18 . 3.320(8) yes
O11 . C19 . 3.276(9) yes
O11 . H1 . 3.6(2) no
O11 . H3 . 2.52(7) no
O11 . H4 . 3.4(2) no
O11 . H6 . 3.2(2) no
O11 . H22 . 3.1(2) no
O11 . H24 . 3.3(2) no
O11 . H25 . 3.0(2) no
O11 . H26 . 3.3(2) no
O12 . C11 . 3.172(7) yes
O12 . C14 . 3.385(7) yes
O12 . C15 . 2.837(7) yes
O12 . C20 . 3.026(8) yes
O12 . C21 . 3.060(7) yes
O12 . C22 . 2.898(7) yes
O12 . C23 . 3.523(8) yes
O12 . C26 . 3.474(9) yes
O12 . C27 . 3.107(8) yes
O12 . H16 . 3.6(3) no
O12 . H18 . 3.5(3) no
O12 . H28 . 2.6(1) no
O12 . H30 . 3.17(4) no
O12 . H31 . 3.4(2) no
O12 . H32 . 3.3(2) no
O12 . H35 . 2.8(1) no
O12 . H36 . 3.2(1) no
N1 . C31 . 2.818(8) yes
N1 . C32 . 3.168(8) yes
N1 . C37 . 2.724(7) yes
N1 . C38 . 2.995(8) yes
N1 . C43 . 2.833(7) yes
N1 . C44 . 3.596(8) yes
N1 . C49 . 2.842(7) yes
N1 . C50 . 3.378(8) yes
N1 . C55 . 2.800(8) yes
N1 . C56 . 3.198(9) yes
N1 . C61 . 2.746(8) yes
N1 . C66 . 3.051(8) yes
N1 . H46 . 2.8(2) no
N1 . H51 . 2.55(9) no
N1 . H61 . 3.2(2) no
N1 . H66 . 2.9(1) no
N1 . H75 . 2.7(1) no
C1 . C2 . 1.416(9) yes
C1 . C3 . 2.283(9) yes
C1 . C4 . 2.279(9) yes
C1 . C5 . 1.412(9) yes
C1 . C6 . 1.501(9) yes
C1 . C7 . 2.59(1) yes
C1 . C10 . 2.60(1) yes
C1 . H1 . 2.02(9) no
C1 . H2 . 2.04(9) no
C1 . H3 . 2.02(4) no
C1 . H4 . 2.7(2) no
C1 . H5 . 3.2(2) no
C1 . H6 . 3.2(2) no
C1 . H12 2_476 3.1(2) no
C1 . H13 . 3.2(2) no
C1 . H14 . 3.2(3) no
C1 . H14 2_476 3.5(3) no
C1 . H15 . 2.7(2) no
C2 . C3 . 1.412(9) yes
C2 . C4 . 2.274(9) yes
C2 . C5 . 2.283(9) yes
C2 . C6 . 2.60(1) yes
C2 . C7 . 1.488(9) yes
C2 . C8 . 2.60(1) yes
C2 . H1 . 3.3(2) no
C2 . H2 . 2.9(1) no
C2 . H3 . 2.9(2) no
C2 . H4 . 2.02(8) no
C2 . H5 . 2.02(4) no
C2 . H6 . 2.0(1) no
C2 . H7 . 3.2(2) no
C2 . H8 . 2.7(2) no
C2 . H9 . 3.2(2) no
C2 . H14 2_476 3.1(5) no
C3 . C4 . 1.396(8) yes
C3 . C5 . 2.273(9) yes
C3 . C7 . 2.58(1) yes
C3 . C8 . 1.506(8) yes
C3 . C9 . 2.60(1) yes
C3 . H4 . 3.3(2) no
C3 . H5 . 2.8(1) no
C3 . H6 . 2.8(2) no
C3 . H7 . 2.03(7) no
C3 . H8 . 2.04(9) no
C3 . H9 . 2.03(8) no
C3 . H10 . 3.2(2) no
C3 . H11 . 2.7(1) no
C3 . H12 . 3.2(3) no
C3 . H14 2_476 2.9(4) no
C4 . C5 . 1.407(8) yes
C4 . C8 . 2.587(9) yes
C4 . C9 . 1.513(9) yes
C4 . C10 . 2.57(1) yes
C4 . H7 . 2.8(2) no
C4 . H8 . 3.3(2) no
C4 . H9 . 2.8(2) no
C4 . H10 . 2.04(7) no
C4 . H11 . 2.04(8) no
C4 . H12 . 2.04(9) no
C4 . H13 . 2.8(2) no
C4 . H14 . 2.8(2) no
C4 . H14 2_476 3.3(2) no
C4 . H15 . 3.3(2) no
C5 . C6 . 2.60(1) yes
C5 . C9 . 2.59(1) yes
C5 . C10 . 1.493(9) yes
C5 . H1 . 2.7(1) no
C5 . H2 . 3.2(2) no
C5 . H3 . 3.2(1) no
C5 . H10 . 2.8(2) no
C5 . H11 . 3.3(2) no
C5 . H12 . 2.83(9) no
C5 . H12 2_476 3.58(9) no
C5 . H13 . 2.02(5) no
C5 . H14 . 2.0(1) no
C5 . H14 2_476 3.5(1) no
C5 . H15 . 2.02(9) no
C6 . C7 . 3.181(12) yes
C6 . C10 . 3.203(12) yes
C6 . H1 . 0.95(2) no
C6 . H2 . 0.95(2) no
C6 . H3 . 0.95(2) no
C6 . H4 . 2.8(2) no
C6 . H12 2_476 3.1(4) no
C6 . H15 . 2.8(2) no
C6 . H25 . 3.3(2) no
C6 . H27 2_466 3.1(3) no
C6 . H29 2_466 3.3(7) no
C7 . C8 . 3.161(11) yes
C7 . C22 1_455 3.573(9) yes
C7 . C23 1_455 3.56(1) yes
C7 . C24 1_455 3.58(1) yes
C7 . C25 1_455 3.586(9) yes
C7 . H2 . 3.2(2) no
C7 . H3 . 3.1(2) no
C7 . H4 . 0.95(2) no
C7 . H5 . 0.95(2) no
C7 . H6 . 0.95(2) no
C7 . H8 . 2.7(1) no
C8 . C9 . 3.184(11) yes
C8 . H5 . 3.1(2) no
C8 . H6 . 3.1(1) no
C8 . H7 . 0.95(2) no
C8 . H8 . 0.95(2) no
C8 . H9 . 0.95(2) no
C8 . H11 . 2.8(2) no
C8 . H14 2_476 3.4(6) no
C8 . H65 1_465 3.1(5) no
C9 . C10 . 3.128(11) yes
C9 . H2 2_476 3.4(6) no
C9 . H7 . 3.1(2) no
C9 . H9 . 3.1(1) no
C9 . H10 . 0.95(2) no
C9 . H11 . 0.95(2) no
C9 . H12 . 0.95(2) no
C9 . H13 . 3.1(2) no
C9 . H14 . 3.1(2) no
C9 . H44 . 3.5(2) no
C9 . H68 1_465 3.2(5) no
C10 . H1 . 2.8(1) no
C10 . H9 2_476 3.5(6) no
C10 . H10 . 3.1(2) no
C10 . H12 . 3.1(2) no
C10 . H13 . 0.95(2) no
C10 . H14 . 0.95(2) no
C10 . H15 . 0.95(2) no
C10 . H41 . 3.17(8) no
C10 . H44 . 3.5(2) no
C11 . C12 . 1.388(8) yes
C11 . C13 . 2.270(9) yes
C11 . C14 . 2.266(9) yes
C11 . C15 . 1.407(9) yes
C11 . C16 . 1.513(9) yes
C11 . C17 . 2.56(1) yes
C11 . C20 . 2.60(1) yes
C11 . C57 1_455 3.53(1) yes
C11 . C58 1_455 3.267(9) yes
C11 . H16 . 2.04(6) no
C11 . H17 . 2.04(9) no
C11 . H18 . 2.04(8) no
C11 . H19 . 2.8(2) no
C11 . H20 . 3.3(2) no
C11 . H21 . 2.8(2) no
C11 . H28 . 3.2(2) no
C11 . H29 . 3.2(2) no
C11 . H30 . 2.7(2) no
C11 . H67 1_455 3.6(8) no
C11 . H68 1_455 3.1(1) no
C12 . C13 . 1.401(8) yes
C12 . C14 . 2.262(9) yes
C12 . C15 . 2.260(9) yes
C12 . C16 . 2.58(1) yes
C12 . C17 . 1.499(9) yes
C12 . C18 . 2.60(1) yes
C12 . C57 1_455 3.42(1) yes
C12 . H16 . 3.3(2) no
C12 . H17 . 2.8(2) no
C12 . H18 . 2.83(7) no
C12 . H19 . 2.03(8) no
C12 . H20 . 2.02(9) no
C12 . H21 . 2.03(5) no
C12 . H22 . 2.9(1) no
C12 . H23 . 2.85(5) no
C12 . H24 . 3.3(2) no
C12 . H67 1_455 3.5(1) no
C13 . C14 . 1.413(9) yes
C13 . C15 . 2.276(9) yes
C13 . C17 . 2.58(1) yes
C13 . C18 . 1.499(9) yes
C13 . C19 . 2.59(1) yes
C13 . C57 1_455 3.40(1) yes
C13 . H19 . 3.1(2) no
C13 . H20 . 2.63(6) no
C13 . H21 . 3.2(1) no
C13 . H22 . 2.02(8) no
C13 . H23 . 2.02(6) no
C13 . H24 . 2.03(7) no
C13 . H25 . 3.2(1) no
C13 . H26 . 2.65(7) no
C13 . H27 . 3.2(1) no
C13 . H67 1_455 3.1(1) no
C14 . C15 . 1.396(9) yes
C14 . C18 . 2.591(11) yes
C14 . C19 . 1.499(9) yes
C14 . C20 . 2.591(11) yes
C14 . C57 1_455 3.50(1) yes
C14 . H22 . 3.2(2) no
C14 . H23 . 3.2(2) no
C14 . H24 . 2.7(1) no
C14 . H25 . 2.02(7) no
C14 . H26 . 2.02(8) no
C14 . H27 . 2.03(6) no
C14 . H28 . 2.8(1) no
C14 . H29 . 2.9(2) no
C14 . H30 . 3.3(2) no
C14 . H67 1_455 3.0(1) no
C15 . C16 . 2.612(11) yes
C15 . C19 . 2.583(11) yes
C15 . C20 . 1.510(9) yes
C15 . C57 1_455 3.57(1) yes
C15 . C58 1_455 3.42(1) yes
C15 . H16 . 2.7(1) no
C15 . H17 . 3.2(2) no
C15 . H18 . 3.2(2) no
C15 . H25 . 2.8(2) no
C15 . H26 . 3.3(2) no
C15 . H27 . 2.8(1) no
C15 . H28 . 2.0(1) no
C15 . H29 . 2.04(9) no
C15 . H30 . 2.03(7) no
C15 . H67 1_455 3.3(8) no
C15 . H68 1_455 3.0(1) no
C16 . C17 . 3.127(13) yes
C16 . C20 . 3.202(14) yes
C16 . H16 . 0.95(2) no
C16 . H17 . 0.95(3) no
C16 . H18 . 0.95(2) no
C16 . H19 . 3.1(2) no
C16 . H21 . 3.1(2) no
C16 . H30 . 2.77(9) no
C16 . H50 . 3.3(2) no
C16 . H55 . 3.3(2) no
C16 . H68 1_455 3.5(1) no
C17 . C18 . 3.183(12) yes
C17 . H17 . 3.1(2) no
C17 . H18 . 3.1(1) no
C17 . H19 . 0.95(2) no
C17 . H20 . 0.95(2) no
C17 . H21 . 0.95(2) no
C17 . H22 . 3.2(2) no
C17 . H23 . 3.1(2) no
C17 . H51 1_455 3.2(5) no
C17 . H76 2_565 3.3(2) no
C18 . C19 . 3.158(14) yes
C18 . H20 . 2.8(1) no
C18 . H22 . 0.95(2) no
C18 . H23 . 0.95(3) no
C18 . H24 . 0.95(2) no
C18 . H26 . 2.7(1) no
C18 . H34 1_455 3.1(5) no
C18 . H56 1_455 3.5(7) no
C19 . C20 . 3.174(14) yes
C19 . H3 . 3.1(1) no
C19 . H24 . 2.7(2) no
C19 . H25 . 0.95(3) no
C19 . H25 2_466 3.04(3) no
C19 . H26 . 0.95(2) no
C19 . H27 . 0.95(2) no
C19 . H27 2_466 3.44(2) no
C19 . H28 . 3.14(7) no
C19 . H29 . 3.2(2) no
C19 . H67 1_455 3.4(2) no
C20 . C28 2_566 3.457(11) yes
C20 . H2 2_466 3.5(9) no
C20 . H16 . 2.79(9) no
C20 . H25 . 3.1(2) no
C20 . H27 . 3.1(1) no
C20 . H28 . 0.95(3) no
C20 . H29 . 0.95(2) no
C20 . H30 . 0.95(2) no
C20 . H35 . 3.5(2) no
C20 . H37 2_566 3.1(1) no
C20 . H39 2_566 3.1(8) no
C20 . H68 1_455 3.2(1) no
C21 . C22 . 1.411(9) yes
C21 . C23 . 2.257(9) yes
C21 . C24 . 2.250(9) yes
C21 . C25 . 1.397(8) yes
C21 . C26 . 1.493(9) yes
C21 . C27 . 2.596(11) yes
C21 . C30 . 2.598(11) yes
C21 . H5 1_655 3.1(6) no
C21 . H6 1_655 3.6(2) no
C21 . H31 . 2.02(8) no
C21 . H32 . 2.01(9) no
C21 . H33 . 2.02(5) no
C21 . H34 . 3.2(2) no
C21 . H35 . 3.19(8) no
C21 . H36 . 2.6(1) no
C21 . H43 . 2.66(7) no
C21 . H44 . 3.2(2) no
C21 . H45 . 3.2(1) no
C22 . C23 . 1.39(1) yes
C22 . C24 . 2.26(1) yes
C22 . C25 . 2.264(9) yes
C22 . C26 . 2.586(12) yes
C22 . C27 . 1.510(9) yes
C22 . C28 . 2.561(13) yes
C22 . H4 1_655 3.2(4) no
C22 . H5 1_655 3.3(9) no
C22 . H31 . 2.65(9) no
C22 . H32 . 3.2(2) no
C22 . H33 . 3.2(2) no
C22 . H34 . 2.04(8) no
C22 . H35 . 2.04(4) no
C22 . H36 . 2.0(1) no
C22 . H37 . 3.3(1) no
C22 . H38 . 2.8(1) no
C22 . H39 . 2.8(2) no
C23 . C24 . 1.40(1) yes
C23 . C25 . 2.249(9) yes
C23 . C27 . 2.592(13) yes
C23 . C28 . 1.50(1) yes
C23 . C29 . 2.591(13) yes
C23 . H4 1_655 3.1(4) no
C23 . H5 1_655 3.2(8) no
C23 . H34 . 2.9(2) no
C23 . H35 . 2.9(2) no
C23 . H36 . 3.3(3) no
C23 . H37 . 2.01(6) no
C23 . H38 . 2.03(8) no
C23 . H39 . 2.0(1) no
C23 . H40 . 3.2(2) no
C23 . H41 . 3.2(2) no
C23 . H42 . 2.6(2) no
C24 . C25 . 1.375(9) yes
C24 . C28 . 2.594(12) yes
C24 . C29 . 1.51(1) yes
C24 . C30 . 2.577(11) yes
C24 . H4 1_655 3.4(4) no
C24 . H5 1_655 2.9(5) no
C24 . H37 . 2.6(2) no
C24 . H38 . 3.2(1) no
C24 . H39 . 3.2(2) no
C24 . H40 . 2.0(1) no
C24 . H41 . 2.04(9) no
C24 . H42 . 2.03(6) no
C24 . H43 . 3.3(2) no
C24 . H44 . 2.8(2) no
C24 . H45 . 2.8(1) no
C25 . C26 . 2.582(11) yes
C25 . C29 . 2.579(11) yes
C25 . C30 . 1.521(9) yes
C25 . H5 1_655 2.8(1) no
C25 . H31 . 3.3(3) no
C25 . H32 . 2.8(2) no
C25 . H33 . 2.84(8) no
C25 . H40 . 2.8(2) no
C25 . H41 . 2.8(1) no
C25 . H42 . 3.3(1) no
C25 . H43 . 2.04(9) no
C25 . H44 . 2.04(7) no
C25 . H45 . 2.05(4) no
C26 . C27 . 3.161(15) yes
C26 . C30 . 3.175(13) yes
C26 . H31 . 0.95(2) no
C26 . H32 . 0.95(2) no
C26 . H33 . 0.95(2) no
C26 . H36 . 2.7(1) no
C26 . H43 . 2.8(1) no
C26 . H54 . 3.6(3) no
C26 . H63 1_565 3.3(2) no
C26 . H64 1_565 3.2(1) no
C27 . C28 . 3.157(16) yes
C27 . H24 1_655 3.2(2) no
C27 . H31 . 2.7(2) no
C27 . H34 . 0.95(1) no
C27 . H35 . 0.95(2) no
C27 . H36 . 0.95(2) no
C27 . H38 . 3.12(7) no
C27 . H39 . 3.1(2) no
C27 . H56 . 3.3(3) no
C27 . H57 . 3.24(4) no
C28 . C29 . 3.173(16) yes
C28 . H4 1_655 3.4(9) no
C28 . H28 2_566 3.1(5) no
C28 . H29 2_566 3.3(9) no
C28 . H30 2_566 3.4(8) no
C28 . H34 . 3.1(2) no
C28 . H35 . 3.2(3) no
C28 . H37 . 0.95(2) no
C28 . H38 . 0.95(2) no
C28 . H38 2_566 3.29(2) no
C28 . H39 . 0.95(2) no
C28 . H42 . 2.7(1) no
C29 . C30 . 3.161(14) yes
C29 . H5 1_655 3.6(9) no
C29 . H13 . 3.3(1) no
C29 . H37 . 2.7(1) no
C29 . H40 . 0.95(2) no
C29 . H41 . 0.95(2) no
C29 . H42 . 0.95(2) no
C29 . H44 . 3.1(2) no
C29 . H45 . 3.1(2) no
C29 . H45 2_576 3.6(2) no
C29 . H58 2_566 3.2(1) no
C30 . H5 1_655 3.4(4) no
C30 . H10 . 3.4(2) no
C30 . H13 . 3.4(2) no
C30 . H32 . 3.1(3) no
C30 . H33 . 3.1(2) no
C30 . H40 . 3.1(2) no
C30 . H41 . 3.14(8) no
C30 . H43 . 0.95(2) no
C30 . H44 . 0.95(2) no
C30 . H45 . 0.95(2) no
C31 . C32 . 1.395(8) yes
C31 . C33 . 2.409(9) yes
C31 . C34 . 2.77(1) yes
C31 . C35 . 2.405(9) yes
C31 . C36 . 1.389(8) yes
C31 . C37 . 2.870(8) yes
C31 . C42 . 3.252(9) yes
C31 . C43 . 2.924(8) yes
C31 . C48 . 3.293(9) yes
C31 . H46 . 2.03(7) no
C31 . H47 . 3.3(1) no
C31 . H49 . 3.26(9) no
C31 . H50 . 2.03(7) no
C31 . H55 . 2.9(2) no
C31 . H60 . 2.9(2) no
C31 . H61 . 3.2(2) no
C32 . C33 . 1.378(9) yes
C32 . C34 . 2.370(11) yes
C32 . C35 . 2.744(11) yes
C32 . C36 . 2.39(1) yes
C32 . H46 . 0.95(1) no
C32 . H47 . 2.03(8) no
C32 . H48 . 3.2(2) no
C32 . H50 . 3.3(2) no
C32 . H61 . 3.0(2) no
C33 . C34 . 1.35(1) yes
C33 . C35 . 2.363(12) yes
C33 . C36 . 2.76(1) yes
C33 . H46 . 2.03(7) no
C33 . H47 . 0.95(1) no
C33 . H48 . 2.01(4) no
C33 . H49 . 3.2(2) no
C33 . H52 2_565 3.5(1) no
C33 . H53 2_565 3.4(1) no
C33 . H71 2_555 3.2(8) no
C34 . C35 . 1.37(1) yes
C34 . C36 . 2.39(1) yes
C34 . H46 . 3.23(9) no
C34 . H47 . 2.00(7) no
C34 . H48 . 0.95(2) no
C34 . H49 . 2.02(7) no
C34 . H50 . 3.3(1) no
C34 . H71 2_555 3.2(1) no
C34 . H72 2_555 3.1(1) no
C34 . H77 2_565 3.5(2) no
C35 . C36 . 1.392(9) yes
C35 . H47 . 3.2(2) no
C35 . H48 . 2.01(5) no
C35 . H49 . 0.95(1) no
C35 . H50 . 2.05(8) no
C35 . H72 2_555 2.9(1) no
C35 . H77 2_565 3.2(2) no
C36 . C42 . 3.52(1) yes
C36 . C43 . 3.250(9) yes
C36 . C48 . 3.315(9) yes
C36 . H17 . 3.4(2) no
C36 . H46 . 3.3(2) no
C36 . H48 . 3.3(2) no
C36 . H49 . 2.04(7) no
C36 . H50 . 0.95(1) no
C36 . H55 . 2.9(2) no
C36 . H60 . 2.9(2) no
C36 . H72 2_555 3.6(1) no
C37 . C38 . 1.371(8) yes
C37 . C39 . 2.407(9) yes
C37 . C40 . 2.758(9) yes
C37 . C41 . 2.403(9) yes
C37 . C42 . 1.395(8) yes
C37 . C43 . 2.916(8) yes
C37 . C44 . 3.178(9) yes
C37 . H51 . 2.01(2) no
C37 . H52 . 3.3(2) no
C37 . H54 . 3.3(2) no
C37 . H55 . 2.04(3) no
C37 . H56 . 2.73(8) no
C38 . C39 . 1.395(9) yes
C38 . C40 . 2.376(9) yes
C38 . C41 . 2.74(1) yes
C38 . C42 . 2.38(1) yes
C38 . H20 1_655 3.1(4) no
C38 . H23 1_655 3.2(1) no
C38 . H51 . 0.95(2) no
C38 . H52 . 2.05(7) no
C38 . H53 . 3.2(1) no
C38 . H55 . 3.24(5) no
C38 . H56 . 3.2(2) no
C39 . C40 . 1.367(9) yes
C39 . C41 . 2.369(11) yes
C39 . C42 . 2.76(1) yes
C39 . H20 1_655 3.2(5) no
C39 . H22 1_655 3.5(1) no
C39 . H23 1_655 3.5(1) no
C39 . H51 . 2.04(5) no
C39 . H52 . 0.95(2) no
C39 . H53 . 2.01(7) no
C39 . H54 . 3.22(8) no
C40 . C41 . 1.35(1) yes
C40 . C42 . 2.37(1) yes
C40 . H31 . 3.3(2) no
C40 . H47 2_565 3.4(1) no
C40 . H51 . 3.2(2) no
C40 . H52 . 2.02(3) no
C40 . H53 . 0.95(1) no
C40 . H54 . 2.00(3) no
C40 . H55 . 3.2(2) no
C41 . C42 . 1.379(9) yes
C41 . H31 . 3.1(2) no
C41 . H52 . 3.23(6) no
C41 . H53 . 2.00(8) no
C41 . H54 . 0.95(2) no
C41 . H55 . 2.03(7) no
C42 . C43 . 3.530(9) yes
C42 . H18 . 3.2(2) no
C42 . H50 . 3.4(2) no
C42 . H51 . 3.24(8) no
C42 . H53 . 3.2(2) no
C42 . H54 . 2.03(5) no
C42 . H55 . 0.95(2) no
C42 . H56 . 3.3(2) no
C43 . C44 . 1.381(8) yes
C43 . C45 . 2.383(9) yes
C43 . C46 . 2.76(1) yes
C43 . C47 . 2.402(9) yes
C43 . C48 . 1.396(8) yes
C43 . H16 . 3.3(2) no
C43 . H17 . 3.6(2) no
C43 . H50 . 2.8(2) no
C43 . H55 . 3.4(2) no
C43 . H56 . 2.0(1) no
C43 . H57 . 3.2(2) no
C43 . H59 . 3.3(2) no
C43 . H60 . 2.04(9) no
C43 . H66 . 3.0(1) no
C44 . C45 . 1.381(9) yes
C44 . C46 . 2.40(1) yes
C44 . C47 . 2.77(1) yes
C44 . C48 . 2.400(9) yes
C44 . H16 . 3.0(1) no
C44 . H23 1_655 3.5(7) no
C44 . H36 . 3.5(2) no
C44 . H56 . 0.95(2) no
C44 . H57 . 2.03(3) no
C44 . H58 . 3.3(2) no
C44 . H60 . 3.3(3) no
C44 . H66 . 2.7(1) no
C45 . C46 . 1.38(1) yes
C45 . C47 . 2.38(1) yes
C45 . C48 . 2.75(1) yes
C45 . H16 . 3.0(2) no
C45 . H30 . 3.4(2) no
C45 . H35 . 3.4(2) no
C45 . H56 . 2.04(9) no
C45 . H57 . 0.95(2) no
C45 . H58 . 2.02(8) no
C45 . H59 . 3.2(2) no
C45 . H66 . 3.3(2) no
C46 . C47 . 1.36(1) yes
C46 . C48 . 2.371(11) yes
C46 . H16 . 3.3(2) no
C46 . H30 . 3.5(2) no
C46 . H42 2_566 3.3(2) no
C46 . H56 . 3.3(2) no
C46 . H57 . 2.02(9) no
C46 . H58 . 0.95(2) no
C46 . H59 . 2.0(1) no
C46 . H60 . 3.2(2) no
C47 . C48 . 1.376(9) yes
C47 . H57 . 3.2(3) no
C47 . H58 . 2.01(6) no
C47 . H59 . 0.95(2) no
C47 . H60 . 2.03(3) no
C47 . H69 1_455 3.4(3) no
C48 . C49 . 3.496(8) yes
C48 . H50 . 2.9(2) no
C48 . H56 . 3.3(2) no
C48 . H58 . 3.23(5) no
C48 . H59 . 2.02(9) no
C48 . H60 . 0.95(2) no
C49 . C50 . 1.389(8) yes
C49 . C51 . 2.399(9) yes
C49 . C52 . 2.760(9) yes
C49 . C53 . 2.385(8) yes
C49 . C54 . 1.382(8) yes
C49 . C55 . 2.901(8) yes
C49 . C61 . 2.897(8) yes
C49 . C62 . 3.199(9) yes
C49 . H60 . 3.2(2) no
C49 . H61 . 2.03(9) no
C49 . H62 . 3.3(3) no
C49 . H64 . 3.2(2) no
C49 . H65 . 2.02(8) no
C49 . H66 . 3.6(3) no
C49 . H71 . 2.8(1) no
C50 . C51 . 1.373(9) yes
C50 . C52 . 2.368(9) yes
C50 . C53 . 2.73(1) yes
C50 . C54 . 2.378(9) yes
C50 . C61 . 3.394(9) yes
C50 . C62 . 3.562(9) yes
C50 . H60 . 3.0(2) no
C50 . H61 . 0.95(2) no
C50 . H61 2_555 3.24(2) no
C50 . H62 . 2.02(9) no
C50 . H63 . 3.2(2) no
C50 . H65 . 3.2(2) no
C50 . H71 . 3.21(9) no
C51 . C52 . 1.360(9) yes
C51 . C53 . 2.36(1) yes
C51 . C54 . 2.74(1) yes
C51 . H46 2_555 3.5(4) no
C51 . H47 2_555 3.6(7) no
C51 . H60 . 3.2(2) no
C51 . H61 . 2.02(8) no
C51 . H61 2_555 3.47(8) no
C51 . H62 . 0.95(2) no
C51 . H63 . 2.01(8) no
C51 . H64 . 3.2(2) no
C52 . C53 . 1.368(9) yes
C52 . C54 . 2.37(1) yes
C52 . H33 1_545 3.2(1) no
C52 . H47 2_555 3.4(1) no
C52 . H53 1_545 3.2(4) no
C52 . H60 . 3.5(2) no
C52 . H61 . 3.2(2) no
C52 . H62 . 2.01(8) no
C52 . H63 . 0.95(2) no
C52 . H64 . 2.02(9) no
C52 . H65 . 3.2(3) no
C53 . C54 . 1.363(9) yes
C53 . H8 1_645 3.5(5) no
C53 . H33 1_545 3.0(9) no
C53 . H47 2_555 3.5(1) no
C53 . H62 . 3.2(2) no
C53 . H63 . 2.0(1) no
C53 . H64 . 0.95(2) no
C53 . H65 . 2.02(9) no
C54 . C55 . 3.146(9) yes
C54 . C56 . 3.59(1) yes
C54 . H8 1_645 3.4(5) no
C54 . H60 . 3.5(2) no
C54 . H61 . 3.2(2) no
C54 . H63 . 3.2(2) no
C54 . H64 . 2.01(8) no
C54 . H65 . 0.95(2) no
C54 . H71 . 3.4(2) no
C55 . C56 . 1.372(9) yes
C55 . C57 . 2.39(1) yes
C55 . C58 . 2.76(1) yes
C55 . C59 . 2.39(1) yes
C55 . C60 . 1.389(9) yes
C55 . C61 . 2.882(9) yes
C55 . H19 1_655 3.5(1) no
C55 . H65 . 2.7(1) no
C55 . H66 . 2.02(9) no
C55 . H67 . 3.2(2) no
C55 . H69 . 3.3(1) no
C55 . H70 . 2.03(8) no
C55 . H71 . 3.6(3) no
C56 . C57 . 1.38(1) yes
C56 . C58 . 2.372(12) yes
C56 . C59 . 2.734(12) yes
C56 . C60 . 2.379(11) yes
C56 . H19 1_655 3.5(1) no
C56 . H23 1_655 3.6(2) no
C56 . H65 . 3.0(1) no
C56 . H66 . 0.95(2) no
C56 . H67 . 2.04(9) no
C56 . H68 . 3.2(2) no
C56 . H70 . 3.2(2) no
C57 . C58 . 1.353(12) yes
C57 . C59 . 2.359(14) yes
C57 . C60 . 2.745(13) yes
C57 . H9 1_645 3.3(5) no
C57 . H66 . 2.04(8) no
C57 . H67 . 0.95(2) no
C57 . H68 . 2.01(6) no
C57 . H69 . 3.2(2) no
C58 . C59 . 1.370(12) yes
C58 . C60 . 2.380(12) yes
C58 . H7 1_645 3.4(5) no
C58 . H9 1_645 3.4(6) no
C58 . H11 1_645 2.9(5) no
C58 . H17 1_655 3.3(9) no
C58 . H66 . 3.2(1) no
C58 . H67 . 2.00(8) no
C58 . H68 . 0.95(2) no
C58 . H69 . 2.01(9) no
C58 . H70 . 3.2(2) no
C59 . C60 . 1.37(1) yes
C59 . H7 1_645 3.4(6) no
C59 . H11 1_645 3.4(6) no
C59 . H17 1_655 3.2(1) no
C59 . H67 . 3.2(2) no
C59 . H68 . 2.02(8) no
C59 . H69 . 0.95(2) no
C59 . H70 . 2.02(9) no
C60 . C61 . 3.15(1) yes
C60 . C62 . 3.463(11) yes
C60 . H65 . 3.2(2) no
C60 . H66 . 3.2(2) no
C60 . H68 . 3.2(2) no
C60 . H69 . 2.02(8) no
C60 . H70 . 0.95(2) no
C60 . H71 . 3.4(3) no
C61 . C62 . 1.390(8) yes
C61 . C63 . 2.399(9) yes
C61 . C64 . 2.764(9) yes
C61 . C65 . 2.399(9) yes
C61 . C66 . 1.384(8) yes
C61 . H61 . 3.2(1) no
C61 . H62 2_555 3.0(5) no
C61 . H70 . 2.7(2) no
C61 . H71 . 2.03(3) no
C61 . H72 . 3.3(2) no
C61 . H74 . 3.3(2) no
C61 . H75 . 2.03(5) no
C62 . C63 . 1.378(9) yes
C62 . C64 . 2.38(1) yes
C62 . C65 . 2.76(1) yes
C62 . C66 . 2.398(9) yes
C62 . H61 . 3.45(6) no
C62 . H62 2_555 2.9(4) no
C62 . H70 . 2.8(2) no
C62 . H71 . 0.95(2) no
C62 . H72 . 2.02(9) no
C62 . H73 . 3.2(2) no
C62 . H75 . 3.26(6) no
C63 . C64 . 1.37(1) yes
C63 . C65 . 2.379(11) yes
C63 . C66 . 2.77(1) yes
C63 . H62 2_555 2.9(5) no
C63 . H70 . 3.6(2) no
C63 . H71 . 2.04(7) no
C63 . H72 . 0.95(2) no
C63 . H72 2_655 3.17(2) no
C63 . H73 . 2.02(8) no
C63 . H74 . 3.2(1) no
C64 . C65 . 1.37(1) yes
C64 . C66 . 2.40(1) yes
C64 . H48 1_655 3.2(5) no
C64 . H49 1_655 3.4(1) no
C64 . H62 2_555 2.9(8) no
C64 . H71 . 3.2(2) no
C64 . H72 . 2.02(5) no
C64 . H72 2_655 3.50(5) no
C64 . H73 . 0.95(2) no
C64 . H74 . 2.02(4) no
C64 . H75 . 3.3(2) no
C65 . C66 . 1.394(9) yes
C65 . H48 1_655 3.4(2) no
C65 . H49 1_655 3.2(6) no
C65 . H62 2_555 2.9(1) no
C65 . H72 . 3.24(7) no
C65 . H73 . 2.02(9) no
C65 . H74 . 0.95(2) no
C65 . H75 . 2.05(9) no
C65 . H77 2_665 3.4(4) no
C66 . H46 . 3.47(7) no
C66 . H49 1_655 3.5(2) no
C66 . H62 2_555 3.0(8) no
C66 . H70 . 3.5(3) no
C66 . H71 . 3.3(1) no
C66 . H73 . 3.3(2) no
C66 . H74 . 2.04(7) no
C66 . H75 . 0.95(2) no
C67 . H76 . 0.95(3) no
C67 . H76 2_665 1.58(3) no
C67 . H77 . 0.95(2) no
C67 . H77 2_665 1.86(2) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O9 . Ti1 . O7 . P1 . 8.0(9) yes
O10 . Ti1 . O7 . P1 . -55.0(1) yes
O11 . Ti1 . O7 . P1 . -128.3(9) yes
C1 . Ti1 . O7 . P1 . 149.7(9) yes
C2 . Ti1 . O7 . P1 . 137.5(1) yes
C3 . Ti1 . O7 . P1 . 102.6(1) yes
C4 . Ti1 . O7 . P1 . 87.7(1) yes
C5 . Ti1 . O7 . P1 . 116.0(1) yes
O7 . Ti1 . O9 . P3 . -17.1(9) yes
O10 . Ti1 . O9 . P3 . 133.4(8) yes
O11 . Ti1 . O9 . P3 . 50.2(1) yes
C1 . Ti1 . O9 . P3 . -133.2(1) yes
C2 . Ti1 . O9 . P3 . -88.4(1) yes
C3 . Ti1 . O9 . P3 . -96.6(1) yes
C4 . Ti1 . O9 . P3 . -129.2(9) yes
C5 . Ti1 . O9 . P3 . -151.6(8) yes
O7 . Ti1 . O10 . Ti3 . -58.6(1) yes
O9 . Ti1 . O10 . Ti3 . -120.4(7) yes
O11 . Ti1 . O10 . Ti3 . 12.4(8) yes
C1 . Ti1 . O10 . Ti3 . 98.9(9) yes
C2 . Ti1 . O10 . Ti3 . 105.0(1) yes
C3 . Ti1 . O10 . Ti3 . 150.9(7) yes
C4 . Ti1 . O10 . Ti3 . 156.3(7) yes
C5 . Ti1 . O10 . Ti3 . 127.9(8) yes
O7 . Ti1 . O11 . Ti2 . 88.2(5) yes
O9 . Ti1 . O11 . Ti2 . 21.3(8) yes
O10 . Ti1 . O11 . Ti2 . -60.0(5) yes
C1 . Ti1 . O11 . Ti2 . -156.6(5) yes
C2 . Ti1 . O11 . Ti2 . 169.1(5) yes
C3 . Ti1 . O11 . Ti2 . 158.8(6) yes
C4 . Ti1 . O11 . Ti2 . -159.7(8) yes
C5 . Ti1 . O11 . Ti2 . -136.2(6) yes
O7 . Ti1 . C1 . C2 . -21.5(9) yes
O7 . Ti1 . C1 . C5 . -136.1(7) yes
O7 . Ti1 . C1 . C6 . 100.5(1) yes
O9 . Ti1 . C1 . C2 . 82.8(1) yes
O9 . Ti1 . C1 . C5 . -31.8(1) yes
O9 . Ti1 . C1 . C6 . -155.3(9) yes
O10 . Ti1 . C1 . C2 . 171.9(7) yes
O10 . Ti1 . C1 . C5 . 57.3(7) yes
O10 . Ti1 . C1 . C6 . -66.2(1) yes
O11 . Ti1 . C1 . C2 . -99.7(7) yes
O11 . Ti1 . C1 . C5 . 145.7(7) yes
O11 . Ti1 . C1 . C6 . 22.3(1) yes
C2 . Ti1 . C1 . C2 . 0.0(5) yes
C2 . Ti1 . C1 . C5 . -114.6(1) yes
C2 . Ti1 . C1 . C6 . 121.9(1) yes
C3 . Ti1 . C1 . C2 . 37.7(6) yes
C3 . Ti1 . C1 . C5 . -76.9(8) yes
C3 . Ti1 . C1 . C6 . 159.6(1) yes
C4 . Ti1 . C1 . C2 . 78.1(8) yes
C4 . Ti1 . C1 . C5 . -36.5(6) yes
C4 . Ti1 . C1 . C6 . -160.0(1) yes
C5 . Ti1 . C1 . C2 . 114.6(1) yes
C5 . Ti1 . C1 . C5 . 0.0(5) yes
C5 . Ti1 . C1 . C6 . -123.4(1) yes
O7 . Ti1 . C2 . C1 . 160.3(8) yes
O7 . Ti1 . C2 . C3 . -85.1(7) yes
O7 . Ti1 . C2 . C7 . 37.7(1) yes
O9 . Ti1 . C2 . C1 . -129.1(8) yes
O9 . Ti1 . C2 . C3 . -14.5(1) yes
O9 . Ti1 . C2 . C7 . 108.3(1) yes
O10 . Ti1 . C2 . C1 . -10.7(1) yes
O10 . Ti1 . C2 . C3 . 104.0(9) yes
O10 . Ti1 . C2 . C7 . -133.3(1) yes
O11 . Ti1 . C2 . C1 . 80.1(7) yes
O11 . Ti1 . C2 . C3 . -165.2(7) yes
O11 . Ti1 . C2 . C7 . -42.5(1) yes
C1 . Ti1 . C2 . C1 . 0.0(5) yes
C1 . Ti1 . C2 . C3 . 114.7(1) yes
C1 . Ti1 . C2 . C7 . -122.6(1) yes
C3 . Ti1 . C2 . C1 . -114.7(1) yes
C3 . Ti1 . C2 . C3 . 0.0(5) yes
C3 . Ti1 . C2 . C7 . 122.7(1) yes
C4 . Ti1 . C2 . C1 . -78.4(8) yes
C4 . Ti1 . C2 . C3 . 36.3(6) yes
C4 . Ti1 . C2 . C7 . 159.1(1) yes
C5 . Ti1 . C2 . C1 . -37.7(6) yes
C5 . Ti1 . C2 . C3 . 77.0(8) yes
C5 . Ti1 . C2 . C7 . -160.2(1) yes
O7 . Ti1 . C3 . C2 . 89.2(7) yes
O7 . Ti1 . C3 . C4 . -154.2(8) yes
O7 . Ti1 . C3 . C8 . -31.7(1) yes
O9 . Ti1 . C3 . C2 . 168.4(7) yes
O9 . Ti1 . C3 . C4 . -75.0(7) yes
O9 . Ti1 . C3 . C8 . 47.5(1) yes
O10 . Ti1 . C3 . C2 . -106.7(8) yes
O10 . Ti1 . C3 . C4 . 9.8(1) yes
O10 . Ti1 . C3 . C8 . 132.4(1) yes
O11 . Ti1 . C3 . C2 . 18.3(1) yes
O11 . Ti1 . C3 . C4 . 134.9(8) yes
O11 . Ti1 . C3 . C8 . -102.5(1) yes
C1 . Ti1 . C3 . C2 . -38.1(7) yes
C1 . Ti1 . C3 . C4 . 78.4(8) yes
C1 . Ti1 . C3 . C8 . -159.0(1) yes
C2 . Ti1 . C3 . C2 . 0.0(5) yes
C2 . Ti1 . C3 . C4 . 116.6(1) yes
C2 . Ti1 . C3 . C8 . -120.9(1) yes
C4 . Ti1 . C3 . C2 . -116.6(1) yes
C4 . Ti1 . C3 . C4 . 0.0(5) yes
C4 . Ti1 . C3 . C8 . 122.6(1) yes
C5 . Ti1 . C3 . C2 . -79.5(8) yes
C5 . Ti1 . C3 . C4 . 37.1(6) yes
C5 . Ti1 . C3 . C8 . 159.7(1) yes
O7 . Ti1 . C4 . C3 . 27.2(8) yes
O7 . Ti1 . C4 . C5 . 143.2(7) yes
O7 . Ti1 . C4 . C9 . -95.7(1) yes
O9 . Ti1 . C4 . C3 . 104.0(7) yes
O9 . Ti1 . C4 . C5 . -140.0(8) yes
O9 . Ti1 . C4 . C9 . -18.9(1) yes
O10 . Ti1 . C4 . C3 . -172.4(7) yes
O10 . Ti1 . C4 . C5 . -56.5(7) yes
O10 . Ti1 . C4 . C9 . 64.7(1) yes
O11 . Ti1 . C4 . C3 . -75.3(1) yes
O11 . Ti1 . C4 . C5 . 40.7(1) yes
O11 . Ti1 . C4 . C9 . 161.9(9) yes
C1 . Ti1 . C4 . C3 . -79.0(8) yes
C1 . Ti1 . C4 . C5 . 37.0(7) yes
C1 . Ti1 . C4 . C9 . 158.2(1) yes
C2 . Ti1 . C4 . C3 . -37.1(6) yes
C2 . Ti1 . C4 . C5 . 78.8(8) yes
C2 . Ti1 . C4 . C9 . -160.0(1) yes
C3 . Ti1 . C4 . C3 . 0.0(5) yes
C3 . Ti1 . C4 . C5 . 115.9(1) yes
C3 . Ti1 . C4 . C9 . -122.9(1) yes
C5 . Ti1 . C4 . C3 . -115.9(1) yes
C5 . Ti1 . C4 . C5 . 0.0(5) yes
C5 . Ti1 . C4 . C9 . 121.2(1) yes
O7 . Ti1 . C5 . C1 . 63.8(1) yes
O7 . Ti1 . C5 . C4 . -52.8(1) yes
O7 . Ti1 . C5 . C10 . -173.7(9) yes
O9 . Ti1 . C5 . C1 . 159.3(7) yes
O9 . Ti1 . C5 . C4 . 42.8(8) yes
O9 . Ti1 . C5 . C10 . -78.1(1) yes
O10 . Ti1 . C5 . C1 . -121.3(8) yes
O10 . Ti1 . C5 . C4 . 122.1(8) yes
O10 . Ti1 . C5 . C10 . 1.2(1) yes
O11 . Ti1 . C5 . C1 . -38.2(9) yes
O11 . Ti1 . C5 . C4 . -154.8(7) yes
O11 . Ti1 . C5 . C10 . 84.3(1) yes
C1 . Ti1 . C5 . C1 . 0.0(5) yes
C1 . Ti1 . C5 . C4 . -116.6(1) yes
C1 . Ti1 . C5 . C10 . 122.5(2) yes
C2 . Ti1 . C5 . C1 . 38.2(7) yes
C2 . Ti1 . C5 . C4 . -78.3(8) yes
C2 . Ti1 . C5 . C10 . 160.8(1) yes
C3 . Ti1 . C5 . C1 . 79.7(8) yes
C3 . Ti1 . C5 . C4 . -36.9(6) yes
C3 . Ti1 . C5 . C10 . -157.8(1) yes
C4 . Ti1 . C5 . C1 . 116.6(1) yes
C4 . Ti1 . C5 . C4 . 0.0(5) yes
C4 . Ti1 . C5 . C10 . -120.9(1) yes
O11 . Ti2 . O8 . P2 . -64.5(2) yes
O12 . Ti2 . O8 . P2 . -171.7(2) yes
C11 . Ti2 . O8 . P2 . 89.2(2) yes
C12 . Ti2 . O8 . P2 . 57.2(2) yes
C13 . Ti2 . O8 . P2 . 31.2(2) yes
C14 . Ti2 . O8 . P2 . 44.7(3) yes
C15 . Ti2 . O8 . P2 . 95.4(2) yes
O8 . Ti2 . O11 . Ti1 . -35.2(6) yes
O12 . Ti2 . O11 . Ti1 . 68.9(5) yes
C11 . Ti2 . O11 . Ti1 . -161.3(9) yes
C12 . Ti2 . O11 . Ti1 . -128.9(6) yes
C13 . Ti2 . O11 . Ti1 . -146.0(5) yes
C14 . Ti2 . O11 . Ti1 . 179.0(5) yes
C15 . Ti2 . O11 . Ti1 . 162.3(6) yes
O8 . Ti2 . O12 . Ti3 . 83.8(6) yes
O11 . Ti2 . O12 . Ti3 . -21.0(6) yes
C11 . Ti2 . O12 . Ti3 . -176.2(5) yes
C12 . Ti2 . O12 . Ti3 . 179.1(6) yes
C13 . Ti2 . O12 . Ti3 . -132.7(9) yes
C14 . Ti2 . O12 . Ti3 . -118.1(7) yes
C15 . Ti2 . O12 . Ti3 . -143.8(6) yes
O8 . Ti2 . C11 . C12 . -71.9(7) yes
O8 . Ti2 . C11 . C15 . 172.0(7) yes
O8 . Ti2 . C11 . C16 . 49.6(1) yes
O11 . Ti2 . C11 . C12 . 54.9(1) yes
O11 . Ti2 . C11 . C15 . -61.2(1) yes
O11 . Ti2 . C11 . C16 . 176.4(9) yes
O12 . Ti2 . C11 . C12 . -173.7(7) yes
O12 . Ti2 . C11 . C15 . 70.1(7) yes
O12 . Ti2 . C11 . C16 . -52.3(1) yes
C12 . Ti2 . C11 . C12 . 0.0(5) yes
C12 . Ti2 . C11 . C15 . -116.2(1) yes
C12 . Ti2 . C11 . C16 . 121.4(1) yes
C13 . Ti2 . C11 . C12 . 36.6(6) yes
C13 . Ti2 . C11 . C15 . -79.6(8) yes
C13 . Ti2 . C11 . C16 . 158.0(1) yes
C14 . Ti2 . C11 . C12 . 78.5(8) yes
C14 . Ti2 . C11 . C15 . -37.7(7) yes
C14 . Ti2 . C11 . C16 . -160.1(1) yes
C15 . Ti2 . C11 . C12 . 116.2(1) yes
C15 . Ti2 . C11 . C15 . 0.0(5) yes
C15 . Ti2 . C11 . C16 . -122.4(1) yes
O8 . Ti2 . C12 . C11 . 109.7(7) yes
O8 . Ti2 . C12 . C13 . -133.0(7) yes
O8 . Ti2 . C12 . C17 . -11.7(1) yes
O11 . Ti2 . C12 . C11 . -148.7(7) yes
O11 . Ti2 . C12 . C13 . -31.4(9) yes
O11 . Ti2 . C12 . C17 . 90.0(1) yes
O12 . Ti2 . C12 . C11 . 8.3(1) yes
O12 . Ti2 . C12 . C13 . 125.6(8) yes
O12 . Ti2 . C12 . C17 . -113.1(1) yes
C11 . Ti2 . C12 . C11 . 0.0(5) yes
C11 . Ti2 . C12 . C13 . 117.3(1) yes
C11 . Ti2 . C12 . C17 . -121.4(1) yes
C13 . Ti2 . C12 . C11 . -117.3(1) yes
C13 . Ti2 . C12 . C13 . 0.0(5) yes
C13 . Ti2 . C12 . C17 . 121.3(1) yes
C14 . Ti2 . C12 . C11 . -79.1(8) yes
C14 . Ti2 . C12 . C13 . 38.2(6) yes
C14 . Ti2 . C12 . C17 . 159.5(1) yes
C15 . Ti2 . C12 . C11 . -37.4(6) yes
C15 . Ti2 . C12 . C13 . 79.8(8) yes
C15 . Ti2 . C12 . C17 . -158.8(1) yes
O8 . Ti2 . C13 . C12 . 51.0(8) yes
O8 . Ti2 . C13 . C14 . 166.0(7) yes
O8 . Ti2 . C13 . C18 . -73.1(1) yes
O11 . Ti2 . C13 . C12 . 153.7(7) yes
O11 . Ti2 . C13 . C14 . -91.3(7) yes
O11 . Ti2 . C13 . C18 . 29.5(1) yes
O12 . Ti2 . C13 . C12 . -90.5(1) yes
O12 . Ti2 . C13 . C14 . 24.4(1) yes
O12 . Ti2 . C13 . C18 . 145.3(1) yes
C11 . Ti2 . C13 . C12 . -36.1(6) yes
C11 . Ti2 . C13 . C14 . 78.9(8) yes
C11 . Ti2 . C13 . C18 . -160.3(1) yes
C12 . Ti2 . C13 . C12 . 0.0(5) yes
C12 . Ti2 . C13 . C14 . 115.0(1) yes
C12 . Ti2 . C13 . C18 . -124.2(1) yes
C14 . Ti2 . C13 . C12 . -115.0(1) yes
C14 . Ti2 . C13 . C14 . 0.0(5) yes
C14 . Ti2 . C13 . C18 . 120.9(1) yes
C15 . Ti2 . C13 . C12 . -77.4(8) yes
C15 . Ti2 . C13 . C14 . 37.5(7) yes
C15 . Ti2 . C13 . C18 . 158.4(1) yes
O8 . Ti2 . C14 . C13 . -22.5(1) yes
O8 . Ti2 . C14 . C15 . 92.9(1) yes
O8 . Ti2 . C14 . C19 . -144.5(1) yes
O11 . Ti2 . C14 . C13 . 89.7(7) yes
O11 . Ti2 . C14 . C15 . -155.0(8) yes
O11 . Ti2 . C14 . C19 . -32.3(1) yes
O12 . Ti2 . C14 . C13 . -164.4(7) yes
O12 . Ti2 . C14 . C15 . -49.1(8) yes
O12 . Ti2 . C14 . C19 . 73.5(1) yes
C11 . Ti2 . C14 . C13 . -77.8(8) yes
C11 . Ti2 . C14 . C15 . 37.5(7) yes
C11 . Ti2 . C14 . C19 . 160.2(1) yes
C12 . Ti2 . C14 . C13 . -37.4(6) yes
C12 . Ti2 . C14 . C15 . 77.9(8) yes
C12 . Ti2 . C14 . C19 . -159.4(1) yes
C13 . Ti2 . C14 . C13 . 0.0(5) yes
C13 . Ti2 . C14 . C15 . 115.3(1) yes
C13 . Ti2 . C14 . C19 . -122.1(1) yes
C15 . Ti2 . C14 . C13 . -115.3(1) yes
C15 . Ti2 . C14 . C15 . 0.0(5) yes
C15 . Ti2 . C14 . C19 . 122.6(1) yes
O8 . Ti2 . C15 . C11 . -10.8(1) yes
O8 . Ti2 . C15 . C14 . -126.2(9) yes
O8 . Ti2 . C15 . C20 . 111.9(1) yes
O11 . Ti2 . C15 . C11 . 145.6(7) yes
O11 . Ti2 . C15 . C14 . 30.2(9) yes
O11 . Ti2 . C15 . C20 . -91.7(1) yes
O12 . Ti2 . C15 . C11 . -110.5(7) yes
O12 . Ti2 . C15 . C14 . 134.1(8) yes
O12 . Ti2 . C15 . C20 . 12.2(1) yes
C11 . Ti2 . C15 . C11 . 0.0(5) yes
C11 . Ti2 . C15 . C14 . -115.3(1) yes
C11 . Ti2 . C15 . C20 . 122.7(1) yes
C12 . Ti2 . C15 . C11 . 36.6(6) yes
C12 . Ti2 . C15 . C14 . -78.8(8) yes
C12 . Ti2 . C15 . C20 . 159.3(1) yes
C13 . Ti2 . C15 . C11 . 77.5(8) yes
C13 . Ti2 . C15 . C14 . -37.8(7) yes
C13 . Ti2 . C15 . C20 . -159.7(1) yes
C14 . Ti2 . C15 . C11 . 115.3(1) yes
C14 . Ti2 . C15 . C14 . 0.0(5) yes
C14 . Ti2 . C15 . C20 . -121.9(1) yes
Cl1 . Ti3 . O10 . Ti1 . -89.0(6) yes
O12 . Ti3 . O10 . Ti1 . 17.8(8) yes
C21 . Ti3 . O10 . Ti1 . 114.7(8) yes
C22 . Ti3 . O10 . Ti1 . 116.0(1) yes
C23 . Ti3 . O10 . Ti1 . 167.3(7) yes
C24 . Ti3 . O10 . Ti1 . 173.4(7) yes
C25 . Ti3 . O10 . Ti1 . 145.6(7) yes
Cl1 . Ti3 . O12 . Ti2 . 97.9(4) yes
O10 . Ti3 . O12 . Ti2 . -11.8(6) yes
C21 . Ti3 . O12 . Ti2 . -115.6(6) yes
C22 . Ti3 . O12 . Ti2 . -149.4(6) yes
C23 . Ti3 . O12 . Ti2 . -171.1(6) yes
C24 . Ti3 . O12 . Ti2 . -151.6(9) yes
C25 . Ti3 . O12 . Ti2 . -107.9(8) yes
Cl1 . Ti3 . C21 . C22 . 38.7(1) yes
Cl1 . Ti3 . C21 . C25 . -75.2(9) yes
Cl1 . Ti3 . C21 . C26 . 161.6(7) yes
O10 . Ti3 . C21 . C22 . 178.4(7) yes
O10 . Ti3 . C21 . C25 . 64.6(8) yes
O10 . Ti3 . C21 . C26 . -58.6(1) yes
O12 . Ti3 . C21 . C22 . -77.0(8) yes
O12 . Ti3 . C21 . C25 . 169.2(7) yes
O12 . Ti3 . C21 . C26 . 46.0(1) yes
C22 . Ti3 . C21 . C22 . 0.0(6) yes
C22 . Ti3 . C21 . C25 . -113.9(1) yes
C22 . Ti3 . C21 . C26 . 122.9(1) yes
C23 . Ti3 . C21 . C22 . 36.6(7) yes
C23 . Ti3 . C21 . C25 . -77.3(8) yes
C23 . Ti3 . C21 . C26 . 159.5(1) yes
C24 . Ti3 . C21 . C22 . 77.5(8) yes
C24 . Ti3 . C21 . C25 . -36.4(7) yes
C24 . Ti3 . C21 . C26 . -159.6(1) yes
C25 . Ti3 . C21 . C22 . 113.9(1) yes
C25 . Ti3 . C21 . C25 . 0.0(5) yes
C25 . Ti3 . C21 . C26 . -123.2(1) yes
Cl1 . Ti3 . C22 . C21 . -156.0(6) yes
Cl1 . Ti3 . C22 . C23 . -40.3(9) yes
Cl1 . Ti3 . C22 . C27 . 83.6(1) yes
O10 . Ti3 . C22 . C21 . -2.2(1) yes
O10 . Ti3 . C22 . C23 . 113.4(1) yes
O10 . Ti3 . C22 . C27 . -122.6(1) yes
O12 . Ti3 . C22 . C21 . 102.9(8) yes
O12 . Ti3 . C22 . C23 . -141.5(9) yes
O12 . Ti3 . C22 . C27 . -17.5(1) yes
C21 . Ti3 . C22 . C21 . 0.0(5) yes
C21 . Ti3 . C22 . C23 . 115.6(1) yes
C21 . Ti3 . C22 . C27 . -120.4(2) yes
C23 . Ti3 . C22 . C21 . -115.6(1) yes
C23 . Ti3 . C22 . C23 . 0.0(6) yes
C23 . Ti3 . C22 . C27 . 124.0(2) yes
C24 . Ti3 . C22 . C21 . -78.8(8) yes
C24 . Ti3 . C22 . C23 . 36.8(7) yes
C24 . Ti3 . C22 . C27 . 160.8(1) yes
C25 . Ti3 . C22 . C21 . -38.3(7) yes
C25 . Ti3 . C22 . C23 . 77.4(9) yes
C25 . Ti3 . C22 . C27 . -158.7(1) yes
Cl1 . Ti3 . C23 . C22 . 143.4(8) yes
Cl1 . Ti3 . C23 . C24 . -100.0(8) yes
Cl1 . Ti3 . C23 . C28 . 22.6(1) yes
O10 . Ti3 . C23 . C22 . -106.1(1) yes
O10 . Ti3 . C23 . C24 . 10.5(1) yes
O10 . Ti3 . C23 . C28 . 133.1(1) yes
O12 . Ti3 . C23 . C22 . 41.9(1) yes
O12 . Ti3 . C23 . C24 . 158.5(8) yes
O12 . Ti3 . C23 . C28 . -78.9(1) yes
C21 . Ti3 . C23 . C22 . -37.9(7) yes
C21 . Ti3 . C23 . C24 . 78.7(9) yes
C21 . Ti3 . C23 . C28 . -158.7(2) yes
C22 . Ti3 . C23 . C22 . 0.0(6) yes
C22 . Ti3 . C23 . C24 . 116.6(1) yes
C22 . Ti3 . C23 . C28 . -120.8(2) yes
C24 . Ti3 . C23 . C22 . -116.6(1) yes
C24 . Ti3 . C23 . C24 . 0.0(6) yes
C24 . Ti3 . C23 . C28 . 122.6(2) yes
C25 . Ti3 . C23 . C22 . -79.7(9) yes
C25 . Ti3 . C23 . C24 . 36.9(7) yes
C25 . Ti3 . C23 . C28 . 159.5(2) yes
Cl1 . Ti3 . C24 . C23 . 79.8(8) yes
Cl1 . Ti3 . C24 . C25 . -164.6(7) yes
Cl1 . Ti3 . C24 . C29 . -42.3(1) yes
O10 . Ti3 . C24 . C23 . -172.9(8) yes
O10 . Ti3 . C24 . C25 . -57.3(8) yes
O10 . Ti3 . C24 . C29 . 65.1(1) yes
O12 . Ti3 . C24 . C23 . -33.7(1) yes
O12 . Ti3 . C24 . C25 . 82.0(1) yes
O12 . Ti3 . C24 . C29 . -155.7(1) yes
C21 . Ti3 . C24 . C23 . -78.2(8) yes
C21 . Ti3 . C24 . C25 . 37.4(7) yes
C21 . Ti3 . C24 . C29 . 159.8(1) yes
C22 . Ti3 . C24 . C23 . -36.4(7) yes
C22 . Ti3 . C24 . C25 . 79.3(8) yes
C22 . Ti3 . C24 . C29 . -158.4(1) yes
C23 . Ti3 . C24 . C23 . 0.0(6) yes
C23 . Ti3 . C24 . C25 . 115.6(1) yes
C23 . Ti3 . C24 . C29 . -122.0(2) yes
C25 . Ti3 . C24 . C23 . -115.6(1) yes
C25 . Ti3 . C24 . C25 . 0.0(5) yes
C25 . Ti3 . C24 . C29 . 122.4(2) yes
Cl1 . Ti3 . C25 . C21 . 135.1(6) yes
Cl1 . Ti3 . C25 . C24 . 18.9(9) yes
Cl1 . Ti3 . C25 . C30 . -103.6(1) yes
O10 . Ti3 . C25 . C21 . -117.9(7) yes
O10 . Ti3 . C25 . C24 . 125.8(8) yes
O10 . Ti3 . C25 . C30 . 3.4(1) yes
O12 . Ti3 . C25 . C21 . -13.7(1) yes
O12 . Ti3 . C25 . C24 . -129.9(8) yes
O12 . Ti3 . C25 . C30 . 107.6(1) yes
C21 . Ti3 . C25 . C21 . 0.0(5) yes
C21 . Ti3 . C25 . C24 . -116.2(1) yes
C21 . Ti3 . C25 . C30 . 121.3(1) yes
C22 . Ti3 . C25 . C21 . 38.4(7) yes
C22 . Ti3 . C25 . C24 . -77.8(8) yes
C22 . Ti3 . C25 . C30 . 159.7(1) yes
C23 . Ti3 . C25 . C21 . 78.9(8) yes
C23 . Ti3 . C25 . C24 . -37.3(7) yes
C23 . Ti3 . C25 . C30 . -159.8(1) yes
C24 . Ti3 . C25 . C21 . 116.2(1) yes
C24 . Ti3 . C25 . C24 . 0.0(6) yes
C24 . Ti3 . C25 . C30 . -122.5(1) yes
O5 . P1 . O1 . P2 . 54.7(7) yes
O6 . P1 . O1 . P2 . 170.8(5) yes
O7 . P1 . O1 . P2 . -56.0(7) yes
O1 . P1 . O5 . P3 . -64.3(6) yes
O6 . P1 . O5 . P3 . -179.1(5) yes
O7 . P1 . O5 . P3 . 47.4(7) yes
O1 . P1 . O7 . Ti1 . 81.3(8) yes
O5 . P1 . O7 . Ti1 . -24.5(9) yes
O6 . P1 . O7 . Ti1 . -152.2(6) yes
O2 . P2 . O1 . P1 . -159.0(5) yes
O3 . P2 . O1 . P1 . -40.4(7) yes
O8 . P2 . O1 . P1 . 71.8(7) yes
O1 . P2 . O3 . P3 . 33.8(8) yes
O2 . P2 . O3 . P3 . 152.4(5) yes
O8 . P2 . O3 . P3 . -79.2(7) yes
O1 . P2 . O8 . Ti2 . 14.7(2) yes
O2 . P2 . O8 . Ti2 . -110.8(2) yes
O3 . P2 . O8 . Ti2 . 124.4(1) yes
O4 . P3 . O3 . P2 . -158.6(5) yes
O5 . P3 . O3 . P2 . -41.6(7) yes
O9 . P3 . O3 . P2 . 70.4(7) yes
O3 . P3 . O5 . P1 . 57.7(6) yes
O4 . P3 . O5 . P1 . 173.5(5) yes
O9 . P3 . O5 . P1 . -54.1(7) yes
O3 . P3 . O9 . Ti1 . -66.4(8) yes
O4 . P3 . O9 . Ti1 . 168.2(5) yes
O5 . P3 . O9 . Ti1 . 40.3(8) yes
C31 . P4 . N1 . P5 . -84.7(1) yes
C37 . P4 . N1 . P5 . 158.5(8) yes
C43 . P4 . N1 . P5 . 39.4(1) yes
N1 . P4 . C31 . C32 . -28.5(1) yes
N1 . P4 . C31 . C36 . 158.4(8) yes
C37 . P4 . C31 . C32 . 89.0(1) yes
C37 . P4 . C31 . C36 . -84.1(1) yes
C43 . P4 . C31 . C32 . -155.1(8) yes
C43 . P4 . C31 . C36 . 31.9(1) yes
N1 . P4 . C37 . C38 . -11.3(1) yes
N1 . P4 . C37 . C42 . 166.7(8) yes
C31 . P4 . C37 . C38 . -132.5(9) yes
C31 . P4 . C37 . C42 . 45.5(1) yes
C43 . P4 . C37 . C38 . 111.2(9) yes
C43 . P4 . C37 . C42 . -70.8(1) yes
N1 . P4 . C43 . C44 . 85.9(1) yes
N1 . P4 . C43 . C48 . -85.1(1) yes
C31 . P4 . C43 . C44 . -147.7(8) yes
C31 . P4 . C43 . C48 . 41.3(1) yes
C37 . P4 . C43 . C44 . -32.9(1) yes
C37 . P4 . C43 . C48 . 156.1(8) yes
C49 . P5 . N1 . P4 . 19.2(1) yes
C55 . P5 . N1 . P4 . -103.1(1) yes
C61 . P5 . N1 . P4 . 139.8(8) yes
N1 . P5 . C49 . C50 . 58.3(1) yes
N1 . P5 . C49 . C54 . -118.7(9) yes
C55 . P5 . C49 . C50 . -177.3(8) yes
C55 . P5 . C49 . C54 . 5.8(1) yes
C61 . P5 . C49 . C50 . -62.9(1) yes
C61 . P5 . C49 . C54 . 120.2(9) yes
N1 . P5 . C55 . C56 . 41.4(1) yes
N1 . P5 . C55 . C60 . -142.1(9) yes
C49 . P5 . C55 . C56 . -84.9(1) yes
C49 . P5 . C55 . C60 . 91.6(1) yes
C61 . P5 . C55 . C56 . 159.9(9) yes
C61 . P5 . C55 . C60 . -23.7(1) yes
N1 . P5 . C61 . C62 . -157.5(8) yes
N1 . P5 . C61 . C66 . 24.8(1) yes
C49 . P5 . C61 . C62 . -32.7(1) yes
C49 . P5 . C61 . C66 . 149.6(8) yes
C55 . P5 . C61 . C62 . 82.3(1) yes
C55 . P5 . C61 . C66 . -95.4(1) yes
Ti1 . C1 . C2 . Ti1 . 0.00(8) yes
Ti1 . C1 . C2 . C3 . -66.7(6) yes
Ti1 . C1 . C2 . C7 . 114.8(9) yes
C5 . C1 . C2 . Ti1 . 66.9(6) yes
C5 . C1 . C2 . C3 . 0.2(1) yes
C5 . C1 . C2 . C7 . -178.3(9) yes
C6 . C1 . C2 . Ti1 . -115.3(1) yes
C6 . C1 . C2 . C3 . 177.9(9) yes
C6 . C1 . C2 . C7 . -0.6(2) yes
Ti1 . C1 . C5 . Ti1 . 0.00(8) yes
Ti1 . C1 . C5 . C4 . 63.9(6) yes
Ti1 . C1 . C5 . C10 . -119.0(9) yes
C2 . C1 . C5 . Ti1 . -65.4(6) yes
C2 . C1 . C5 . C4 . -1.5(1) yes
C2 . C1 . C5 . C10 . 175.6(8) yes
C6 . C1 . C5 . Ti1 . 116.8(1) yes
C6 . C1 . C5 . C4 . -179.2(9) yes
C6 . C1 . C5 . C10 . -2.2(2) yes
Ti1 . C2 . C3 . Ti1 . 0.00(8) yes
Ti1 . C2 . C3 . C4 . -64.4(6) yes
Ti1 . C2 . C3 . C8 . 117.1(8) yes
C1 . C2 . C3 . Ti1 . 65.7(6) yes
C1 . C2 . C3 . C4 . 1.2(1) yes
C1 . C2 . C3 . C8 . -177.3(8) yes
C7 . C2 . C3 . Ti1 . -115.9(1) yes
C7 . C2 . C3 . C4 . 179.7(9) yes
C7 . C2 . C3 . C8 . 1.2(2) yes
Ti1 . C3 . C4 . Ti1 . 0.00(8) yes
Ti1 . C3 . C4 . C5 . -65.2(6) yes
Ti1 . C3 . C4 . C9 . 117.5(8) yes
C2 . C3 . C4 . Ti1 . 63.0(6) yes
C2 . C3 . C4 . C5 . -2.2(1) yes
C2 . C3 . C4 . C9 . -179.5(8) yes
C8 . C3 . C4 . Ti1 . -118.5(1) yes
C8 . C3 . C4 . C5 . 176.4(9) yes
C8 . C3 . C4 . C9 . -1.0(2) yes
Ti1 . C4 . C5 . Ti1 . 0.00(8) yes
Ti1 . C4 . C5 . C1 . -62.7(6) yes
Ti1 . C4 . C5 . C10 . 120.1(8) yes
C3 . C4 . C5 . Ti1 . 65.0(6) yes
C3 . C4 . C5 . C1 . 2.3(1) yes
C3 . C4 . C5 . C10 . -174.9(8) yes
C9 . C4 . C5 . Ti1 . -117.6(1) yes
C9 . C4 . C5 . C1 . 179.7(9) yes
C9 . C4 . C5 . C10 . 2.5(2) yes
Ti2 . C11 . C12 . Ti2 . 0.00(8) yes
Ti2 . C11 . C12 . C13 . -63.3(6) yes
Ti2 . C11 . C12 . C17 . 120.7(8) yes
C15 . C11 . C12 . Ti2 . 63.3(6) yes
C15 . C11 . C12 . C13 . -0.0(1) yes
C15 . C11 . C12 . C17 . -176.0(8) yes
C16 . C11 . C12 . Ti2 . -114.7(1) yes
C16 . C11 . C12 . C13 . -178.0(1) yes
C16 . C11 . C12 . C17 . 6.1(2) yes
Ti2 . C11 . C15 . Ti2 . 0.00(8) yes
Ti2 . C11 . C15 . C14 . 64.6(6) yes
Ti2 . C11 . C15 . C20 . -117.1(9) yes
C12 . C11 . C15 . Ti2 . -64.6(6) yes
C12 . C11 . C15 . C14 . -0.1(1) yes
C12 . C11 . C15 . C20 . 178.2(9) yes
C16 . C11 . C15 . Ti2 . 113.3(1) yes
C16 . C11 . C15 . C14 . 177.9(1) yes
C16 . C11 . C15 . C20 . -3.9(2) yes
Ti2 . C12 . C13 . Ti2 . 0.00(8) yes
Ti2 . C12 . C13 . C14 . -63.8(6) yes
Ti2 . C12 . C13 . C18 . 117.4(9) yes
C11 . C12 . C13 . Ti2 . 63.9(6) yes
C11 . C12 . C13 . C14 . 0.1(1) yes
C11 . C12 . C13 . C18 . -178.7(8) yes
C17 . C12 . C13 . Ti2 . -120.2(1) yes
C17 . C12 . C13 . C14 . 176.0(9) yes
C17 . C12 . C13 . C18 . -2.8(2) yes
Ti2 . C13 . C14 . Ti2 . 0.00(8) yes
Ti2 . C13 . C14 . C15 . -65.7(6) yes
Ti2 . C13 . C14 . C19 . 115.1(9) yes
C12 . C13 . C14 . Ti2 . 65.5(6) yes
C12 . C13 . C14 . C15 . -0.1(1) yes
C12 . C13 . C14 . C19 . -179.4(9) yes
C18 . C13 . C14 . Ti2 . -115.6(1) yes
C18 . C13 . C14 . C15 . 178.7(1) yes
C18 . C13 . C14 . C19 . -0.6(2) yes
Ti2 . C14 . C15 . Ti2 . 0.00(8) yes
Ti2 . C14 . C15 . C11 . -65.9(6) yes
Ti2 . C14 . C15 . C20 . 115.8(9) yes
C13 . C14 . C15 . Ti2 . 66.1(6) yes
C13 . C14 . C15 . C11 . 0.1(1) yes
C13 . C14 . C15 . C20 . -178.2(9) yes
C19 . C14 . C15 . Ti2 . -114.7(1) yes
C19 . C14 . C15 . C11 . 179.4(1) yes
C19 . C14 . C15 . C20 . 1.1(2) yes
Ti3 . C21 . C22 . Ti3 . 0.00(8) yes
Ti3 . C21 . C22 . C23 . -65.5(7) yes
Ti3 . C21 . C22 . C27 . 114.6(1) yes
C25 . C21 . C22 . Ti3 . 67.0(6) yes
C25 . C21 . C22 . C23 . 1.5(1) yes
C25 . C21 . C22 . C27 . -178.4(9) yes
C26 . C21 . C22 . Ti3 . -116.9(1) yes
C26 . C21 . C22 . C23 . 177.6(1) yes
C26 . C21 . C22 . C27 . -2.3(2) yes
Ti3 . C21 . C25 . Ti3 . 0.00(8) yes
Ti3 . C21 . C25 . C24 . 65.5(6) yes
Ti3 . C21 . C25 . C30 . -115.6(9) yes
C22 . C21 . C25 . Ti3 . -67.6(7) yes
C22 . C21 . C25 . C24 . -2.1(1) yes
C22 . C21 . C25 . C30 . 176.8(9) yes
C26 . C21 . C25 . Ti3 . 116.3(1) yes
C26 . C21 . C25 . C24 . -178.2(1) yes
C26 . C21 . C25 . C30 . 0.7(2) yes
Ti3 . C22 . C23 . Ti3 . 0.00(8) yes
Ti3 . C22 . C23 . C24 . -63.6(7) yes
Ti3 . C22 . C23 . C28 . 120.7(1) yes
C21 . C22 . C23 . Ti3 . 63.2(6) yes
C21 . C22 . C23 . C24 . -0.4(1) yes
C21 . C22 . C23 . C28 . -176.1(1) yes
C27 . C22 . C23 . Ti3 . -116.9(1) yes
C27 . C22 . C23 . C24 . 179.5(1) yes
C27 . C22 . C23 . C28 . 3.8(2) yes
Ti3 . C23 . C24 . Ti3 . 0.00(8) yes
Ti3 . C23 . C24 . C25 . -64.6(6) yes
Ti3 . C23 . C24 . C29 . 118.7(1) yes
C22 . C23 . C24 . Ti3 . 63.7(7) yes
C22 . C23 . C24 . C25 . -0.9(1) yes
C22 . C23 . C24 . C29 . -177.6(1) yes
C28 . C23 . C24 . Ti3 . -120.6(1) yes
C28 . C23 . C24 . C25 . 174.8(1) yes
C28 . C23 . C24 . C29 . -1.9(2) yes
Ti3 . C24 . C25 . Ti3 . 0.00(8) yes
Ti3 . C24 . C25 . C21 . -64.0(6) yes
Ti3 . C24 . C25 . C30 . 117.2(9) yes
C23 . C24 . C25 . Ti3 . 65.8(7) yes
C23 . C24 . C25 . C21 . 1.8(1) yes
C23 . C24 . C25 . C30 . -177.0(9) yes
C29 . C24 . C25 . Ti3 . -117.6(1) yes
C29 . C24 . C25 . C21 . 178.5(1) yes
C29 . C24 . C25 . C30 . -0.4(2) yes
P4 . C31 . C32 . C33 . -172.9(6) yes
C36 . C31 . C32 . C33 . 0.4(1) yes
P4 . C31 . C36 . C35 . 173.0(6) yes
C32 . C31 . C36 . C35 . -0.0(1) yes
C31 . C32 . C33 . C34 . 0.7(1) yes
C32 . C33 . C34 . C35 . -2.1(2) yes
C33 . C34 . C35 . C36 . 2.4(2) yes
C34 . C35 . C36 . C31 . -1.4(2) yes
P4 . C37 . C38 . C39 . 179.9(7) yes
C42 . C37 . C38 . C39 . 1.8(1) yes
P4 . C37 . C42 . C41 . -179.7(7) yes
C38 . C37 . C42 . C41 . -1.6(1) yes
C37 . C38 . C39 . C40 . -0.4(1) yes
C38 . C39 . C40 . C41 . -1.3(2) yes
C39 . C40 . C41 . C42 . 1.6(2) yes
C40 . C41 . C42 . C37 . -0.1(2) yes
P4 . C43 . C44 . C45 . -170.3(6) yes
C48 . C43 . C44 . C45 . 0.8(1) yes
P4 . C43 . C48 . C47 . 171.3(6) yes
C44 . C43 . C48 . C47 . 0.4(1) yes
C43 . C44 . C45 . C46 . -1.2(1) yes
C44 . C45 . C46 . C47 . 0.3(2) yes
C45 . C46 . C47 . C48 . 0.9(2) yes
C46 . C47 . C48 . C43 . -1.3(2) yes
P5 . C49 . C50 . C51 . -176.1(6) yes
C54 . C49 . C50 . C51 . 1.0(1) yes
P5 . C49 . C54 . C53 . 175.5(6) yes
C50 . C49 . C54 . C53 . -1.5(1) yes
C49 . C50 . C51 . C52 . 0.7(1) yes
C50 . C51 . C52 . C53 . -2.0(1) yes
C51 . C52 . C53 . C54 . 1.5(2) yes
C52 . C53 . C54 . C49 . 0.3(1) yes
P5 . C55 . C56 . C57 . 177.6(7) yes
C60 . C55 . C56 . C57 . 1.0(2) yes
P5 . C55 . C60 . C59 . -177.9(7) yes
C56 . C55 . C60 . C59 . -1.5(2) yes
C55 . C56 . C57 . C58 . -0.3(2) yes
C56 . C57 . C58 . C59 . 0.1(2) yes
C57 . C58 . C59 . C60 . -0.6(2) yes
C58 . C59 . C60 . C55 . 1.3(2) yes
P5 . C61 . C62 . C63 . -177.1(6) yes
C66 . C61 . C62 . C63 . 0.6(1) yes
P5 . C61 . C66 . C65 . 177.9(6) yes
C62 . C61 . C66 . C65 . 0.1(1) yes
C61 . C62 . C63 . C64 . -0.6(1) yes
C62 . C63 . C64 . C65 . -0.2(2) yes
C63 . C64 . C65 . C66 . 0.9(2) yes
C64 . C65 . C66 . C61 . -0.9(2) yes
