# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_lys-20221013-14_auto
_database_code_depnum_ccdc_archive 'CCDC 2324222'
loop_
_audit_author_name
_audit_author_address
'yanshu '
;Shangdong University
China
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2023-12-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C174 H122 Cs2 O86 Ti14, 2(C2 H3 N), 2(C3 H6 O), 4[C3H6O]'
_chemical_formula_sum            'C196 H164 Cs2 N2 O92 Ti14'
_chemical_formula_weight         4955.70
_chemical_melting_point          ?
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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.9180(3)
_cell_length_b                   18.7743(3)
_cell_length_c                   18.7972(3)
_cell_angle_alpha                119.575(2)
_cell_angle_beta                 100.0970(10)
_cell_angle_gamma                91.7900(10)
_cell_volume                     5063.54(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    58483
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.608
_cell_measurement_theta_min      2.732
_shelx_estimated_absorpt_T_max   76.608
_shelx_estimated_absorpt_T_min   2.732
_exptl_absorpt_coefficient_mu    8.070
_exptl_absorpt_correction_T_max  76.608
_exptl_absorpt_correction_T_min  2.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58483
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.608
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  CCDC
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16859
_reflns_number_total             20017
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.921
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1318
_refine_ls_number_reflns         20017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.041
_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)+(0.0569P)²+10.0193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1304
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C58(H58), C68(H68), C71(H71), C70(H70), C59(H59), C46(H46), C69(H69),
 C43(H43), C13(H13), C61(H61), C36(H36), C60(H60), C102(H102), C35(H35),
 C10(H10), C91(H91), C25(H25), C22(H22), C132(H132), C34(H34), C45(H45),
 C92(H92), C77(H77), C33(H33), C12(H12), C112(H112), C44(H44), C101(H101),
 C23(H23), C80(H80), C11(H11), C99(H99), C24(H24), C111(H111), C90(H90),
 C78(H78), C131(H131), C109(H109), C130(H130), C110(H110), C100(H100), C89(H89),
  C129(H129), C118(H118), C121(H121), C79(H79), C119(H119), C120(H120)
2.b Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C54(H54A,H54B,H54C), C142(H14A,H14B,H14C), C1(H1A,H1B,
 H1C), C2(H2A,H2B,H2C)
2.c Idealised tetrahedral OH refined as rotating group:
 O106(H106), O126(H126), O85(H85), O116(H116), O136(H136), O96(H96), O31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cs1 Cs 0.40107(2) 0.38130(2) 0.39533(2) 0.02084(7) Uani 1 1 d . . . . .
Ti2 Ti 0.58509(4) 0.37932(4) 0.56749(4) 0.01618(13) Uani 1 1 d . . . . .
Ti3 Ti 0.45287(4) 0.18903(4) 0.45327(4) 0.01726(13) Uani 1 1 d . . . . .
Ti4 Ti 0.43037(4) 0.49829(4) 0.65179(4) 0.01754(13) Uani 1 1 d . . . . .
Ti5 Ti 0.26155(4) 0.21353(4) 0.39402(4) 0.01845(13) Uani 1 1 d . . . . .
Ti6 Ti 0.59384(4) 0.83335(4) 0.85969(4) 0.01945(14) Uani 1 1 d . . . . .
Ti7 Ti 0.17296(4) 0.30500(4) 0.28474(4) 0.01768(13) Uani 1 1 d . . . . .
Ti8 Ti 0.23765(4) 0.49324(4) 0.32205(4) 0.01891(13) Uani 1 1 d . . . . .
O17 O 0.34004(15) 0.41227(16) 0.55989(16) 0.0213(5) Uani 1 1 d . . . . .
O19 O 0.32812(15) 0.53260(15) 0.39606(16) 0.0197(5) Uani 1 1 d . . . . .
O20 O 0.36997(15) 0.23924(15) 0.42856(15) 0.0198(5) Uani 1 1 d . . . . .
O29 O 0.39119(16) 0.59900(16) 0.31229(16) 0.0229(5) Uani 1 1 d . . . . .
O39 O 0.69919(16) 0.79607(16) 0.82575(16) 0.0234(5) Uani 1 1 d . . . . .
O49 O 0.41880(16) 0.55351(15) 0.57904(16) 0.0201(5) Uani 1 1 d . . . . .
O52 O 0.52015(16) 0.10199(16) 0.46661(17) 0.0251(6) Uani 1 1 d . . . . .
O63 O 0.52485(17) 0.57656(16) 0.73550(16) 0.0241(6) Uani 1 1 d . . . . .
O51 O 0.36043(17) 0.57094(16) 0.70572(16) 0.0245(6) Uani 1 1 d . . . . .
O73 O 0.56375(16) 0.82689(17) 0.74602(16) 0.0234(5) Uani 1 1 d . . . . .
O83 O 0.26674(17) 0.09811(16) 0.30239(17) 0.0266(6) Uani 1 1 d . . . . .
O86 O 0.24041(14) 0.38143(15) 0.28877(15) 0.0186(5) Uani 1 1 d . . . . .
O74 O 0.49288(16) 0.83382(16) 0.63991(16) 0.0239(5) Uani 1 1 d . . . . .
O95 O 0.07737(15) 0.33395(16) 0.22369(17) 0.0231(5) Uani 1 1 d . . . . .
O40 O 0.82941(16) 0.79020(16) 0.82806(16) 0.0248(6) Uani 1 1 d . . . . .
O105 O 0.13834(16) 0.17182(17) 0.36118(17) 0.0261(6) Uani 1 1 d . . . . .
O115 O 0.14433(17) 0.38464(16) 0.39641(17) 0.0248(6) Uani 1 1 d . . . . .
O124 O 0.31290(16) 0.69440(16) 0.44261(17) 0.0244(6) Uani 1 1 d . . . . .
O50 O 0.41135(16) 0.65276(15) 0.54905(15) 0.0206(5) Uani 1 1 d . . . . .
O135 O 0.39328(16) 0.17681(16) 0.53283(16) 0.0237(5) Uani 1 1 d . . . . .
O137 O 0.52293(15) 0.27428(15) 0.52917(16) 0.0201(5) Uani 1 1 d . . . . .
O138 O 0.24538(15) 0.26160(15) 0.33185(16) 0.0207(5) Uani 1 1 d . . . . .
O16 O 0.24045(15) 0.30841(16) 0.49789(16) 0.0239(6) Uani 1 1 d . . . . .
O84 O 0.38219(17) 0.07247(16) 0.35847(17) 0.0262(6) Uani 1 1 d . . . . .
O75 O 0.49678(16) 0.87428(17) 0.87696(16) 0.0240(5) Uani 1 1 d . . . . .
O64 O 0.54917(16) 0.70989(16) 0.78359(15) 0.0223(5) Uani 1 1 d . . . . .
O139 O 0.50604(15) 0.43902(15) 0.58406(15) 0.0200(5) Uani 1 1 d . . . . .
O18 O 0.41941(16) 0.44059(16) 0.70671(16) 0.0230(5) Uani 1 1 d . . . . .
O104 O 0.08028(16) 0.22766(16) 0.28723(18) 0.0248(6) Uani 1 1 d . . . . .
O41 O 0.65362(16) 0.93976(16) 0.92053(17) 0.0244(6) Uani 1 1 d . . . . .
O94 O 0.12520(16) 0.45059(17) 0.23084(18) 0.0276(6) Uani 1 1 d . . . . .
O65 O 0.60937(17) 0.80852(16) 0.94522(16) 0.0249(6) Uani 1 1 d . . . . .
O28 O 0.28511(16) 0.49941(17) 0.23404(16) 0.0248(6) Uani 1 1 d . . . . .
O114 O 0.16784(18) 0.50444(17) 0.40175(19) 0.0297(6) Uani 1 1 d . . . . .
O134 O 0.26343(16) 0.15548(18) 0.46748(18) 0.0271(6) Uani 1 1 d . . . . .
O125 O 0.20457(17) 0.60583(16) 0.34992(18) 0.0282(6) Uani 1 1 d . . . . .
O106 O -0.0668(2) 0.1742(2) 0.2030(2) 0.0428(8) Uani 1 1 d . . . . .
H106 H -0.0241 0.2082 0.2271 0.064 Uiso 1 1 calc R U . . .
O126 O 0.2958(2) 0.8453(2) 0.5451(2) 0.0446(8) Uani 1 1 d . . . . .
H126 H 0.3215 0.8049 0.5246 0.067 Uiso 1 1 calc R U . . .
O85 O 0.4256(2) -0.0728(2) 0.2891(3) 0.0496(9) Uani 1 1 d . . . . .
H85 H 0.4297 -0.0240 0.3290 0.074 Uiso 1 1 calc R U . . .
C38 C 0.7714(2) 0.8313(2) 0.8515(2) 0.0218(7) Uani 1 1 d . . . . .
O116 O 0.0919(2) 0.3861(2) 0.5228(3) 0.0489(9) Uani 1 1 d . . . . .
H116 H 0.1051 0.3631 0.4761 0.073 Uiso 1 1 calc R U . . .
C15 C 0.2883(2) 0.3649(2) 0.5643(2) 0.0199(7) Uani 1 1 d . . . . .
C62 C 0.5437(2) 0.6508(2) 0.7975(2) 0.0201(7) Uani 1 1 d . . . . .
O136 O 0.1496(2) 0.1237(3) 0.5278(3) 0.0588(11) Uani 1 1 d . . . . .
H136 H 0.1688 0.1278 0.4914 0.088 Uiso 1 1 calc R U . . .
C57 C 0.5929(2) 0.7423(2) 0.9523(2) 0.0224(7) Uani 1 1 d . . . . .
C72 C 0.5062(2) 0.8525(2) 0.7157(2) 0.0200(7) Uani 1 1 d . . . . .
C82 C 0.3159(2) 0.0492(2) 0.3049(2) 0.0223(8) Uani 1 1 d . . . . .
C67 C 0.4513(2) 0.9152(2) 0.8469(2) 0.0213(7) Uani 1 1 d . . . . .
C113 C 0.1451(2) 0.4626(2) 0.4321(2) 0.0230(8) Uani 1 1 d . . . . .
O96 O 0.0199(2) 0.5375(2) 0.2042(3) 0.0617(12) Uani 1 1 d . . . . .
H96 H 0.0670 0.5272 0.2149 0.093 Uiso 1 1 calc R U . . .
C58 C 0.6099(3) 0.7519(3) 1.0325(2) 0.0280(8) Uani 1 1 d . . . . .
H58 H 0.6327 0.8043 1.0800 0.034 Uiso 1 1 calc R U . . .
C48 C 0.3933(2) 0.6205(2) 0.5908(2) 0.0173(7) Uani 1 1 d . . . . .
C47 C 0.3302(2) 0.6366(2) 0.7076(2) 0.0223(7) Uani 1 1 d . . . . .
O31 O 0.4701(3) 0.6614(3) 0.2421(3) 0.0562(10) Uani 1 1 d . . . . .
H31 H 0.4649 0.6536 0.2814 0.084 Uiso 1 1 calc R U . . .
C56 C 0.5598(2) 0.6642(2) 0.8824(2) 0.0218(7) Uani 1 1 d . . . . .
C27 C 0.3405(2) 0.5531(2) 0.2437(2) 0.0208(7) Uani 1 1 d . . . . .
C68 C 0.4005(2) 0.9659(2) 0.8951(3) 0.0266(8) Uani 1 1 d . . . . .
H68 H 0.4001 0.9727 0.9486 0.032 Uiso 1 1 calc R U . . .
C103 C 0.0800(2) 0.1743(2) 0.3096(2) 0.0223(8) Uani 1 1 d . . . . .
C9 C 0.2830(2) 0.3720(2) 0.6447(2) 0.0225(8) Uani 1 1 d . . . . .
C14 C 0.3506(2) 0.4083(2) 0.7129(2) 0.0225(7) Uani 1 1 d . . . . .
C93 C 0.0690(2) 0.3925(2) 0.2088(2) 0.0207(7) Uani 1 1 d . . . . .
C21 C 0.3466(2) 0.5627(2) 0.1716(2) 0.0241(8) Uani 1 1 d . . . . .
C66 C 0.4528(2) 0.9059(2) 0.7683(2) 0.0222(7) Uani 1 1 d . . . . .
C71 C 0.4014(2) 0.9467(2) 0.7385(3) 0.0263(8) Uani 1 1 d . . . . .
H71 H 0.4015 0.9403 0.6851 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4099(2) 0.6147(3) 0.1753(3) 0.0267(8) Uani 1 1 d . . . . .
C42 C 0.3451(2) 0.6638(2) 0.6533(2) 0.0213(7) Uani 1 1 d . . . . .
C70 C 0.3502(3) 0.9968(3) 0.7863(3) 0.0324(9) Uani 1 1 d . . . . .
H70 H 0.3151 1.0242 0.7657 0.039 Uiso 1 1 calc R U . . .
C59 C 0.5938(3) 0.6854(3) 1.0429(3) 0.0322(9) Uani 1 1 d . . . . .
H59 H 0.6061 0.6924 1.0974 0.039 Uiso 1 1 calc R U . . .
C46 C 0.2841(3) 0.6788(3) 0.7662(3) 0.0310(9) Uani 1 1 d . . . . .
H46 H 0.2737 0.6602 0.8029 0.037 Uiso 1 1 calc R U . . .
C123 C 0.2374(2) 0.6763(2) 0.4126(3) 0.0240(8) Uani 1 1 d . . . . .
C98 C -0.0605(2) 0.1135(3) 0.2214(3) 0.0288(8) Uani 1 1 d . . . . .
C76 C 0.2953(3) -0.0400(2) 0.2430(2) 0.0299(9) Uani 1 1 d . . . . .
C127 C 0.2929(3) 0.1528(3) 0.5935(3) 0.0289(9) Uani 1 1 d . . . . .
C32 C 0.7917(2) 0.9211(2) 0.9089(2) 0.0243(8) Uani 1 1 d . . . . .
C69 C 0.3506(3) 1.0063(3) 0.8648(3) 0.0321(9) Uani 1 1 d . . . . .
H69 H 0.3161 1.0411 0.8979 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3129(2) 0.7341(2) 0.6593(3) 0.0264(8) Uani 1 1 d . . . . .
H43 H 0.3227 0.7529 0.6227 0.032 Uiso 1 1 calc R U . . .
C133 C 0.3178(2) 0.1625(2) 0.5272(2) 0.0230(8) Uani 1 1 d . . . . .
C13 C 0.3466(3) 0.4092(3) 0.7864(3) 0.0300(9) Uani 1 1 d . . . . .
H13 H 0.3923 0.4322 0.8321 0.036 Uiso 1 1 calc R U . . .
C37 C 0.7321(2) 0.9706(2) 0.9399(2) 0.0226(8) Uani 1 1 d . . . . .
C53 C 0.5737(3) 0.1040(3) 0.5223(3) 0.0319(9) Uani 1 1 d . . . . .
C61 C 0.5434(3) 0.5982(3) 0.8949(3) 0.0288(8) Uani 1 1 d . . . . .
H61 H 0.5205 0.5454 0.8480 0.035 Uiso 1 1 calc R U . . .
C107 C 0.1170(2) 0.5070(3) 0.5107(2) 0.0287(9) Uani 1 1 d . . . . .
C55 C 0.5984(4) 0.1721(3) 0.5991(3) 0.0481(13) Uani 1 1 d . . . . .
H55A H 0.5871 0.2214 0.5956 0.072 Uiso 1 1 calc R U . . .
H55B H 0.6568 0.1760 0.6192 0.072 Uiso 1 1 calc R U . . .
H55C H 0.5692 0.1685 0.6381 0.072 Uiso 1 1 calc R U . . .
C97 C 0.0083(2) 0.1101(2) 0.2727(3) 0.0260(8) Uani 1 1 d . . . . .
C36 C 0.7540(3) 1.0562(2) 0.9939(3) 0.0311(9) Uani 1 1 d . . . . .
H36 H 0.7141 1.0904 1.0158 0.037 Uiso 1 1 calc R U . . .
C60 C 0.5598(3) 0.6083(3) 0.9742(3) 0.0349(10) Uani 1 1 d . . . . .
H60 H 0.5480 0.5631 0.9818 0.042 Uiso 1 1 calc R U . . .
C81 C 0.3498(3) -0.0955(3) 0.2400(3) 0.0367(10) Uani 1 1 d . . . . .
C102 C 0.0099(3) 0.0439(3) 0.2872(3) 0.0401(11) Uani 1 1 d . . . . .
H102 H 0.0563 0.0411 0.3220 0.048 Uiso 1 1 calc R U . . .
C35 C 0.8338(3) 1.0904(3) 1.0150(3) 0.0374(10) Uani 1 1 d . . . . .
H35 H 0.8485 1.1483 1.0521 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2124(3) 0.3385(3) 0.6526(3) 0.0290(9) Uani 1 1 d . . . . .
H10 H 0.1671 0.3133 0.6065 0.035 Uiso 1 1 calc R U . . .
C91 C -0.1501(3) 0.3290(3) 0.0958(3) 0.0364(10) Uani 1 1 d . . . . .
H91 H -0.1897 0.2813 0.0689 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4132(3) 0.6219(3) 0.1053(3) 0.0368(10) Uani 1 1 d . . . . .
H25 H 0.4568 0.6564 0.1073 0.044 Uiso 1 1 calc R U . . .
C87 C -0.0121(2) 0.3948(2) 0.1657(3) 0.0265(8) Uani 1 1 d . . . . .
C22 C 0.2856(3) 0.5197(3) 0.0976(3) 0.0343(10) Uani 1 1 d . . . . .
H22 H 0.2418 0.4848 0.0946 0.041 Uiso 1 1 calc R U . . .
C132 C 0.3511(3) 0.1647(3) 0.6625(3) 0.0379(10) Uani 1 1 d . . . . .
H132 H 0.4068 0.1779 0.6656 0.045 Uiso 1 1 calc R U . . .
C34 C 0.8936(3) 1.0419(3) 0.9829(3) 0.0397(11) Uani 1 1 d . . . . .
H34 H 0.9482 1.0663 0.9971 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2530(3) 0.7486(3) 0.7710(3) 0.0335(9) Uani 1 1 d . . . . .
H45 H 0.2218 0.7776 0.8113 0.040 Uiso 1 1 calc R U . . .
C92 C -0.0721(3) 0.3255(3) 0.1285(3) 0.0285(8) Uani 1 1 d . . . . .
H92 H -0.0585 0.2757 0.1261 0.034 Uiso 1 1 calc R U . . .
C77 C 0.2195(3) -0.0694(3) 0.1889(3) 0.0394(11) Uani 1 1 d . . . . .
H77 H 0.1825 -0.0318 0.1906 0.047 Uiso 1 1 calc R U . . .
C117 C 0.1830(3) 0.7384(3) 0.4515(3) 0.0342(10) Uani 1 1 d . . . . .
C122 C 0.2159(3) 0.8189(3) 0.5162(3) 0.0386(10) Uani 1 1 d . . . . .
C108 C 0.0927(3) 0.4674(3) 0.5509(3) 0.0357(10) Uani 1 1 d . . . . .
C33 C 0.8718(3) 0.9575(3) 0.9300(3) 0.0328(9) Uani 1 1 d . . . . .
H33 H 0.9120 0.9238 0.9078 0.039 Uiso 1 1 calc R U . . .
C88 C -0.0332(3) 0.4679(3) 0.1691(3) 0.0375(10) Uani 1 1 d . . . . .
C12 C 0.2753(3) 0.3761(3) 0.7927(3) 0.0368(10) Uani 1 1 d . . . . .
H12 H 0.2724 0.3769 0.8431 0.044 Uiso 1 1 calc R U . . .
C112 C 0.1131(3) 0.5916(3) 0.5448(3) 0.0378(11) Uani 1 1 d . . . . .
H112 H 0.1299 0.6183 0.5171 0.045 Uiso 1 1 calc R U . . .
C44 C 0.2672(3) 0.7763(3) 0.7175(3) 0.0319(9) Uani 1 1 d . . . . .
H44 H 0.2456 0.8238 0.7210 0.038 Uiso 1 1 calc R U . . .
C101 C -0.0562(3) -0.0180(4) 0.2510(4) 0.0543(15) Uani 1 1 d . . . . .
H101 H -0.0550 -0.0635 0.2600 0.065 Uiso 1 1 calc R U . . .
C128 C 0.2101(3) 0.1336(3) 0.5894(4) 0.0418(11) Uani 1 1 d . . . . .
C23 C 0.2895(3) 0.5284(4) 0.0292(3) 0.0457(12) Uani 1 1 d . . . . .
H23 H 0.2483 0.4996 -0.0206 0.055 Uiso 1 1 calc R U . . .
N140 N 0.3665(3) -0.2751(4) -0.0303(4) 0.0668(14) Uani 1 1 d . . . . .
C80 C 0.3276(4) -0.1803(3) 0.1812(4) 0.0512(13) Uani 1 1 d . . . . .
H80 H 0.3646 -0.2182 0.1780 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2079(3) 0.3417(3) 0.7260(3) 0.0352(10) Uani 1 1 d . . . . .
H11 H 0.1590 0.3206 0.7315 0.042 Uiso 1 1 calc R U . . .
C54 C 0.6140(3) 0.0287(3) 0.5025(4) 0.0507(13) Uani 1 1 d . . . . .
H54A H 0.5844 -0.0178 0.4486 0.076 Uiso 1 1 calc R U . . .
H54B H 0.6141 0.0152 0.5467 0.076 Uiso 1 1 calc R U . . .
H54C H 0.6700 0.0392 0.4992 0.076 Uiso 1 1 calc R U . . .
C99 C -0.1268(3) 0.0518(3) 0.1870(3) 0.0427(12) Uani 1 1 d . . . . .
H99 H -0.1741 0.0548 0.1534 0.051 Uiso 1 1 calc R U . . .
C141 C 0.4014(3) -0.2109(4) 0.0097(4) 0.0462(12) Uani 1 1 d . . . . .
C24 C 0.3537(3) 0.5793(3) 0.0338(3) 0.0430(12) Uani 1 1 d . . . . .
H24 H 0.3564 0.5846 -0.0135 0.052 Uiso 1 1 calc R U . . .
C111 C 0.0858(3) 0.6372(3) 0.6164(3) 0.0471(13) Uani 1 1 d . . . . .
H111 H 0.0826 0.6944 0.6381 0.056 Uiso 1 1 calc R U . . .
C90 C -0.1706(3) 0.4021(4) 0.1022(4) 0.0519(14) Uani 1 1 d . . . . .
H90 H -0.2251 0.4052 0.0818 0.062 Uiso 1 1 calc R U . . .
C78 C 0.1975(4) -0.1538(3) 0.1322(3) 0.0538(15) Uani 1 1 d . . . . .
H78 H 0.1451 -0.1742 0.0963 0.065 Uiso 1 1 calc R U . . .
C142 C 0.4468(4) -0.1282(4) 0.0601(4) 0.0583(15) Uani 1 1 d . . . . .
H14A H 0.4744 -0.1158 0.0250 0.087 Uiso 1 1 calc R U . . .
H14B H 0.4871 -0.1253 0.1061 0.087 Uiso 1 1 calc R U . . .
H14C H 0.4096 -0.0878 0.0831 0.087 Uiso 1 1 calc R U . . .
C131 C 0.3289(4) 0.1576(3) 0.7261(3) 0.0530(15) Uani 1 1 d . . . . .
H131 H 0.3689 0.1656 0.7727 0.064 Uiso 1 1 calc R U . . .
C109 C 0.0664(3) 0.5153(4) 0.6265(3) 0.0494(14) Uani 1 1 d . . . . .
H109 H 0.0513 0.4904 0.6564 0.059 Uiso 1 1 calc R U . . .
C130 C 0.2472(4) 0.1385(4) 0.7215(4) 0.0583(16) Uani 1 1 d . . . . .
H130 H 0.2316 0.1340 0.7654 0.070 Uiso 1 1 calc R U . . .
C110 C 0.0630(3) 0.5979(4) 0.6563(3) 0.0499(14) Uani 1 1 d . . . . .
H110 H 0.0442 0.6291 0.7064 0.060 Uiso 1 1 calc R U . . .
C100 C -0.1242(3) -0.0122(4) 0.2013(4) 0.0516(14) Uani 1 1 d . . . . .
H100 H -0.1697 -0.0540 0.1768 0.062 Uiso 1 1 calc R U . . .
C89 C -0.1130(3) 0.4711(3) 0.1379(4) 0.0538(14) Uani 1 1 d . . . . .
H89 H -0.1280 0.5208 0.1410 0.065 Uiso 1 1 calc R U . . .
C129 C 0.1895(4) 0.1263(4) 0.6545(4) 0.0580(16) Uani 1 1 d . . . . .
H129 H 0.1342 0.1125 0.6521 0.070 Uiso 1 1 calc R U . . .
C118 C 0.1000(3) 0.7162(4) 0.4241(5) 0.0594(16) Uani 1 1 d . . . . .
H118 H 0.0783 0.6620 0.3792 0.071 Uiso 1 1 calc R U . . .
C121 C 0.1634(4) 0.8763(4) 0.5527(4) 0.0695(19) Uani 1 1 d . . . . .
H121 H 0.1845 0.9314 0.5958 0.083 Uiso 1 1 calc R U . . .
C79 C 0.2528(4) -0.2078(3) 0.1288(4) 0.0580(16) Uani 1 1 d . . . . .
H79 H 0.2382 -0.2651 0.0891 0.070 Uiso 1 1 calc R U . . .
C119 C 0.0476(4) 0.7729(5) 0.4621(7) 0.097(3) Uani 1 1 d . . . . .
H119 H -0.0095 0.7573 0.4446 0.116 Uiso 1 1 calc R U . . .
C120 C 0.0805(5) 0.8519(5) 0.5253(6) 0.099(3) Uani 1 1 d . . . . .
H120 H 0.0452 0.8908 0.5509 0.119 Uiso 1 1 calc R U . . .
O2 O -0.1362(9) -0.2309(7) 0.0990(6) 0.213(6) Uani 1 1 d . . . . .
C1 C -0.2017(5) -0.2911(7) -0.0433(6) 0.094(3) Uani 1 1 d . . . . .
H1A H -0.2328 -0.3292 -0.0337 0.142 Uiso 1 1 calc R U . . .
H1B H -0.1906 -0.3210 -0.0996 0.142 Uiso 1 1 calc R U . . .
H1C H -0.2329 -0.2464 -0.0384 0.142 Uiso 1 1 calc R U . . .
C2 C -0.0693(6) -0.2006(7) 0.0155(7) 0.104(3) Uani 1 1 d . . . . .
H2A H -0.0853 -0.1451 0.0418 0.155 Uiso 1 1 calc R U . . .
H2B H -0.0668 -0.2186 -0.0426 0.155 Uiso 1 1 calc R U . . .
H2C H -0.0158 -0.1994 0.0466 0.155 Uiso 1 1 calc R U . . .
C3 C -0.1282(13) -0.2576(12) 0.0166(8) 0.223(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cs1 O17 3.218(3) . ?
Cs1 O19 3.127(2) . ?
Cs1 O20 3.074(2) . ?
Cs1 O49 3.320(2) . ?
Cs1 O49 3.112(3) 2_666 ?
Cs1 O63 3.344(3) 2_666 ?
Cs1 O86 3.082(2) . ?
Cs1 O50 3.346(3) 2_666 ?
Cs1 O138 3.048(2) . ?
Cs1 O64 3.217(3) 2_666 ?
Cs1 O139 3.488(2) 2_666 ?
Cs1 O139 3.285(2) . ?
Ti2 Cs1 4.1856(6) 2_666 ?
Ti2 Ti8 3.3901(9) 2_666 ?
Ti2 O19 1.933(3) 2_666 ?
Ti2 O29 2.049(3) 2_666 ?
Ti2 O124 2.221(3) 2_666 ?
Ti2 O50 1.978(3) 2_666 ?
Ti2 O137 1.928(3) . ?
Ti2 O139 1.743(3) . ?
Ti3 O20 1.832(3) . ?
Ti3 O52 2.109(3) . ?
Ti3 O74 1.985(3) 2_666 ?
Ti3 O135 2.039(3) . ?
Ti3 O137 1.742(3) . ?
Ti3 O84 2.153(3) . ?
Ti4 Cs1 4.0605(6) 2_666 ?
Ti4 O17 2.023(3) . ?
Ti4 O49 2.074(3) . ?
Ti4 O63 1.970(3) . ?
Ti4 O51 1.856(3) . ?
Ti4 O139 1.939(3) . ?
Ti4 O18 1.853(3) . ?
Ti5 O20 1.799(3) . ?
Ti5 O83 2.013(3) . ?
Ti5 O105 2.076(3) . ?
Ti5 O138 1.789(3) . ?
Ti5 O16 1.991(3) . ?
Ti5 O134 2.137(3) . ?
Ti6 Cs1 4.5083(7) 2_666 ?
Ti6 O39 2.027(3) . ?
Ti6 O73 2.049(3) . ?
Ti6 O75 1.847(3) . ?
Ti6 O64 2.056(3) . ?
Ti6 O41 1.880(3) . ?
Ti6 O65 1.863(3) . ?
Ti7 O86 1.768(3) . ?
Ti7 O95 2.061(3) . ?
Ti7 O40 1.979(3) 2_666 ?
Ti7 O115 2.044(3) . ?
Ti7 O138 1.829(3) . ?
Ti7 O104 2.126(3) . ?
Ti8 O19 1.730(3) . ?
Ti8 O86 1.876(3) . ?
Ti8 O94 2.146(3) . ?
Ti8 O28 2.011(3) . ?
Ti8 O114 2.002(3) . ?
Ti8 O125 2.034(3) . ?
O17 C15 1.270(4) . ?
O19 Ti2 1.933(3) 2_666 ?
O29 Ti2 2.049(3) 2_666 ?
O29 C27 1.269(4) . ?
O39 C38 1.261(5) . ?
O49 Cs1 3.112(3) 2_666 ?
O49 C48 1.269(4) . ?
O52 C53 1.244(5) . ?
O63 Cs1 3.344(3) 2_666 ?
O63 C62 1.281(4) . ?
O51 C47 1.336(5) . ?
O73 Cs1 3.625(3) 2_666 ?
O73 C72 1.268(5) . ?
O83 C82 1.270(5) . ?
O74 Ti3 1.985(3) 2_666 ?
O74 C72 1.263(4) . ?
O95 C93 1.268(5) . ?
O40 Ti7 1.979(3) 2_666 ?
O40 C38 1.271(5) . ?
O105 C103 1.275(5) . ?
O115 C113 1.273(5) . ?
O124 Ti2 2.221(3) 2_666 ?
O124 C123 1.263(5) . ?
O50 Cs1 3.346(3) 2_666 ?
O50 Ti2 1.978(3) 2_666 ?
O50 C48 1.271(4) . ?
O135 C133 1.271(5) . ?
O16 C15 1.274(4) . ?
O84 C82 1.265(5) . ?
O75 C67 1.346(5) . ?
O64 Cs1 3.217(3) 2_666 ?
O64 C62 1.263(5) . ?
O139 Cs1 3.488(2) 2_666 ?
O18 C14 1.345(5) . ?
O104 C103 1.264(5) . ?
O41 C37 1.343(5) . ?
O94 C93 1.272(5) . ?
O65 C57 1.339(5) . ?
O28 C27 1.275(5) . ?
O114 C113 1.261(5) . ?
O134 C133 1.269(5) . ?
O125 C123 1.278(5) . ?
O106 H106 0.8400 . ?
O106 C98 1.347(5) . ?
O126 H126 0.8400 . ?
O126 C122 1.342(6) . ?
O85 H85 0.8400 . ?
O85 C81 1.356(6) . ?
C38 C32 1.471(5) . ?
O116 H116 0.8400 . ?
O116 C108 1.345(6) . ?
C15 C9 1.471(5) . ?
C62 Cs1 3.666(4) 2_666 ?
C62 C56 1.461(5) . ?
O136 H136 0.8400 . ?
O136 C128 1.336(7) . ?
C57 C58 1.402(5) . ?
C57 C56 1.408(5) . ?
C72 C66 1.480(5) . ?
C82 C76 1.476(5) . ?
C67 C68 1.393(6) . ?
C67 C66 1.405(5) . ?
C113 C107 1.469(5) . ?
O96 H96 0.8400 . ?
O96 C88 1.349(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(6) . ?
C48 Cs1 3.444(4) 2_666 ?
C48 C42 1.464(5) . ?
C47 C42 1.401(5) . ?
C47 C46 1.389(6) . ?
O31 H31 0.8400 . ?
O31 C26 1.338(6) . ?
C56 C61 1.398(6) . ?
C27 C21 1.473(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.382(6) . ?
C103 C97 1.482(5) . ?
C9 C14 1.410(6) . ?
C9 C10 1.396(6) . ?
C14 C13 1.388(5) . ?
C93 C87 1.479(5) . ?
C21 C26 1.395(6) . ?
C21 C22 1.409(6) . ?
C66 C71 1.397(6) . ?
C71 H71 0.9500 . ?
C71 C70 1.391(6) . ?
C26 C25 1.399(6) . ?
C42 C43 1.404(5) . ?
C70 H70 0.9500 . ?
C70 C69 1.393(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.395(6) . ?
C123 C117 1.484(6) . ?
C98 C97 1.399(6) . ?
C98 C99 1.394(6) . ?
C76 C81 1.400(6) . ?
C76 C77 1.388(7) . ?
C127 C133 1.471(5) . ?
C127 C132 1.398(7) . ?
C127 C128 1.415(7) . ?
C32 C37 1.396(6) . ?
C32 C33 1.396(6) . ?
C69 H69 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.380(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(6) . ?
C37 C36 1.405(5) . ?
C53 C55 1.351(7) . ?
C53 C54 1.494(6) . ?
C61 H61 0.9500 . ?
C61 C60 1.380(6) . ?
C107 C108 1.393(6) . ?
C107 C112 1.399(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C97 C102 1.399(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.378(6) . ?
C60 H60 0.9500 . ?
C81 C80 1.406(7) . ?
C102 H102 0.9500 . ?
C102 C101 1.390(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.394(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.373(6) . ?
C91 C90 1.379(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.369(7) . ?
C87 C92 1.409(6) . ?
C87 C88 1.403(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(6) . ?
C132 H132 0.9500 . ?
C132 C131 1.379(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.389(7) . ?
C92 H92 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.395(7) . ?
C117 C122 1.404(7) . ?
C117 C118 1.382(7) . ?
C122 C121 1.402(7) . ?
C108 C109 1.417(7) . ?
C33 H33 0.9500 . ?
C88 C89 1.391(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(7) . ?
C112 H112 0.9500 . ?
C112 C111 1.366(7) . ?
C44 H44 0.9500 . ?
C101 H101 0.9500 . ?
C101 C100 1.393(8) . ?
C128 C129 1.397(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(8) . ?
N140 C141 1.128(8) . ?
C80 H80 0.9500 . ?
C80 C79 1.364(9) . ?
C11 H11 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C99 H99 0.9500 . ?
C99 C100 1.356(8) . ?
C141 C142 1.454(8) . ?
C24 H24 0.9500 . ?
C111 H111 0.9500 . ?
C111 C110 1.372(9) . ?
C90 H90 0.9500 . ?
C90 C89 1.382(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.385(9) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C131 H131 0.9500 . ?
C131 C130 1.394(9) . ?
C109 H109 0.9500 . ?
C109 C110 1.372(9) . ?
C130 H130 0.9500 . ?
C130 C129 1.364(10) . ?
C110 H110 0.9500 . ?
C100 H100 0.9500 . ?
C89 H89 0.9500 . ?
C129 H129 0.9500 . ?
C118 H118 0.9500 . ?
C118 C119 1.400(9) . ?
C121 H121 0.9500 . ?
C121 C120 1.384(11) . ?
C79 H79 0.9500 . ?
C119 H119 0.9500 . ?
C119 C120 1.377(12) . ?
C120 H120 0.9500 . ?
O2 C3 1.408(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.403(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.450(15) . ?

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
O17 Cs1 O49 49.87(6) . . ?
O17 Cs1 O63 159.28(6) . 2_666 ?
O17 Cs1 O50 97.19(6) . 2_666 ?
O17 Cs1 O139 50.10(6) . . ?
O17 Cs1 O139 113.23(6) . 2_666 ?
O19 Cs1 O17 93.34(7) . . ?
O19 Cs1 O49 62.20(6) . . ?
O19 Cs1 O63 70.48(7) . 2_666 ?
O19 Cs1 O50 133.99(6) . 2_666 ?
O19 Cs1 O64 101.99(7) . 2_666 ?
O19 Cs1 O139 49.02(6) . 2_666 ?
O19 Cs1 O139 109.32(6) . . ?
O20 Cs1 O17 58.70(7) . . ?
O20 Cs1 O19 143.17(7) . . ?
O20 Cs1 O49 116.87(7) . 2_666 ?
O20 Cs1 O49 105.40(6) . . ?
O20 Cs1 O63 141.38(6) . 2_666 ?
O20 Cs1 O86 105.79(7) . . ?
O20 Cs1 O50 77.28(6) . 2_666 ?
O20 Cs1 O64 103.08(7) . 2_666 ?
O20 Cs1 O139 159.77(6) . 2_666 ?
O20 Cs1 O139 72.57(6) . . ?
O49 Cs1 O17 116.91(6) 2_666 . ?
O49 Cs1 O19 96.42(6) 2_666 . ?
O49 Cs1 O49 81.71(7) 2_666 . ?
O49 Cs1 O63 54.90(7) 2_666 2_666 ?
O49 Cs1 O63 109.72(6) . 2_666 ?
O49 Cs1 O50 91.93(6) . 2_666 ?
O49 Cs1 O50 39.59(6) 2_666 2_666 ?
O49 Cs1 O64 71.69(7) 2_666 2_666 ?
O49 Cs1 O139 68.00(6) 2_666 . ?
O49 Cs1 O139 63.39(6) . 2_666 ?
O49 Cs1 O139 47.40(6) 2_666 2_666 ?
O63 Cs1 O50 85.89(6) 2_666 2_666 ?
O63 Cs1 O139 46.35(6) 2_666 2_666 ?
O86 Cs1 O17 99.61(7) . . ?
O86 Cs1 O19 51.82(7) . . ?
O86 Cs1 O49 104.18(6) . . ?
O86 Cs1 O49 133.75(6) . 2_666 ?
O86 Cs1 O63 80.83(7) . 2_666 ?
O86 Cs1 O50 161.82(6) . 2_666 ?
O86 Cs1 O64 82.44(7) . 2_666 ?
O86 Cs1 O139 93.64(6) . 2_666 ?
O86 Cs1 O139 146.67(6) . . ?
O50 Cs1 O139 86.02(6) 2_666 2_666 ?
O138 Cs1 O17 74.13(7) . . ?
O138 Cs1 O19 99.45(7) . . ?
O138 Cs1 O20 52.71(7) . . ?
O138 Cs1 O49 116.38(7) . . ?
O138 Cs1 O49 160.12(7) . 2_666 ?
O138 Cs1 O63 120.19(7) . 2_666 ?
O138 Cs1 O86 53.11(7) . . ?
O138 Cs1 O50 126.52(6) . 2_666 ?
O138 Cs1 O64 93.24(7) . 2_666 ?
O138 Cs1 O139 117.02(7) . . ?
O138 Cs1 O139 146.54(6) . 2_666 ?
O64 Cs1 O17 161.64(7) 2_666 . ?
O64 Cs1 O49 147.55(6) 2_666 . ?
O64 Cs1 O63 39.05(6) 2_666 2_666 ?
O64 Cs1 O50 79.43(6) 2_666 2_666 ?
O64 Cs1 O139 84.70(6) 2_666 2_666 ?
O64 Cs1 O139 130.80(7) 2_666 . ?
O139 Cs1 O49 47.79(6) . . ?
O139 Cs1 O63 121.94(6) . 2_666 ?
O139 Cs1 O50 51.51(6) . 2_666 ?
O139 Cs1 O139 88.16(6) . 2_666 ?
Cs1 Ti2 Cs1 72.004(11) . 2_666 ?
Ti8 Ti2 Cs1 62.353(15) 2_666 2_666 ?
Ti8 Ti2 Cs1 131.07(2) 2_666 . ?
O19 Ti2 Cs1 110.20(8) 2_666 . ?
O19 Ti2 Cs1 44.83(7) 2_666 2_666 ?
O19 Ti2 Ti8 20.98(7) 2_666 2_666 ?
O19 Ti2 O29 87.69(11) 2_666 2_666 ?
O19 Ti2 O124 82.58(10) 2_666 2_666 ?
O19 Ti2 O50 87.54(11) 2_666 2_666 ?
O29 Ti2 Cs1 140.14(8) 2_666 . ?
O29 Ti2 Cs1 102.47(8) 2_666 2_666 ?
O29 Ti2 Ti8 69.95(7) 2_666 2_666 ?
O29 Ti2 O124 82.34(11) 2_666 2_666 ?
O124 Ti2 Cs1 126.16(7) 2_666 2_666 ?
O124 Ti2 Cs1 133.65(8) 2_666 . ?
O124 Ti2 Ti8 69.93(7) 2_666 2_666 ?
O50 Ti2 Cs1 83.60(7) 2_666 2_666 ?
O50 Ti2 Cs1 54.19(8) 2_666 . ?
O50 Ti2 Ti8 102.25(8) 2_666 2_666 ?
O50 Ti2 O29 165.49(11) 2_666 2_666 ?
O50 Ti2 O124 83.46(11) 2_666 2_666 ?
O137 Ti2 Cs1 81.14(8) . . ?
O137 Ti2 Cs1 150.37(8) . 2_666 ?
O137 Ti2 Ti8 146.85(8) . 2_666 ?
O137 Ti2 O19 164.29(11) . 2_666 ?
O137 Ti2 O29 90.05(11) . 2_666 ?
O137 Ti2 O124 81.71(10) . 2_666 ?
O137 Ti2 O50 90.84(11) . 2_666 ?
O139 Ti2 Cs1 50.85(8) . . ?
O139 Ti2 Cs1 54.89(8) . 2_666 ?
O139 Ti2 Ti8 108.56(9) . 2_666 ?
O139 Ti2 O19 97.37(11) . 2_666 ?
O139 Ti2 O29 92.87(11) . 2_666 ?
O139 Ti2 O124 175.21(11) . 2_666 ?
O139 Ti2 O50 101.33(11) . 2_666 ?
O139 Ti2 O137 98.27(12) . . ?
O20 Ti3 Cs1 37.19(8) . . ?
O20 Ti3 O52 162.95(11) . . ?
O20 Ti3 O74 98.91(11) . 2_666 ?
O20 Ti3 O135 89.08(11) . . ?
O20 Ti3 O84 87.49(11) . . ?
O52 Ti3 Cs1 157.14(8) . . ?
O52 Ti3 O84 76.93(10) . . ?
O74 Ti3 Cs1 74.92(8) 2_666 . ?
O74 Ti3 O52 85.64(11) 2_666 . ?
O74 Ti3 O135 163.68(11) 2_666 . ?
O74 Ti3 O84 81.12(11) 2_666 . ?
O135 Ti3 Cs1 118.54(8) . . ?
O135 Ti3 O52 82.79(11) . . ?
O135 Ti3 O84 85.07(11) . . ?
O137 Ti3 Cs1 75.73(8) . . ?
O137 Ti3 O20 101.39(12) . . ?
O137 Ti3 O52 94.52(11) . . ?
O137 Ti3 O74 95.10(12) . 2_666 ?
O137 Ti3 O135 97.24(11) . . ?
O137 Ti3 O84 170.83(12) . . ?
O84 Ti3 Cs1 111.01(8) . . ?
Cs1 Ti4 Cs1 73.051(11) 2_666 . ?
O17 Ti4 Cs1 50.08(7) . . ?
O17 Ti4 Cs1 122.21(7) . 2_666 ?
O17 Ti4 O49 84.60(10) . . ?
O49 Ti4 Cs1 53.20(7) . . ?
O49 Ti4 Cs1 48.77(7) . 2_666 ?
O63 Ti4 Cs1 126.14(8) . . ?
O63 Ti4 Cs1 54.96(8) . 2_666 ?
O63 Ti4 O17 175.09(11) . . ?
O63 Ti4 O49 95.06(11) . . ?
O51 Ti4 Cs1 120.90(9) . . ?
O51 Ti4 Cs1 108.99(9) . 2_666 ?
O51 Ti4 O17 93.91(12) . . ?
O51 Ti4 O49 83.15(11) . . ?
O51 Ti4 O63 90.91(12) . . ?
O51 Ti4 O139 166.31(12) . . ?
O139 Ti4 Cs1 51.58(8) . . ?
O139 Ti4 Cs1 59.12(7) . 2_666 ?
O139 Ti4 O17 88.03(11) . . ?
O139 Ti4 O49 83.54(10) . . ?
O139 Ti4 O63 87.06(11) . . ?
O18 Ti4 Cs1 122.16(8) . . ?
O18 Ti4 Cs1 142.32(9) . 2_666 ?
O18 Ti4 O17 85.29(11) . . ?
O18 Ti4 O49 168.68(11) . . ?
O18 Ti4 O63 95.46(12) . . ?
O18 Ti4 O51 92.49(12) . . ?
O18 Ti4 O139 101.18(12) . . ?
O20 Ti5 Cs1 51.18(8) . . ?
O20 Ti5 O83 93.67(12) . . ?
O20 Ti5 O105 171.36(11) . . ?
O20 Ti5 O16 93.96(11) . . ?
O20 Ti5 O134 89.06(11) . . ?
O83 Ti5 Cs1 113.43(9) . . ?
O83 Ti5 O105 83.24(12) . . ?
O83 Ti5 O134 82.92(12) . . ?
O105 Ti5 Cs1 137.41(8) . . ?
O105 Ti5 O134 82.57(11) . . ?
O138 Ti5 Cs1 50.26(8) . . ?
O138 Ti5 O20 98.51(11) . . ?
O138 Ti5 O83 98.55(12) . . ?
O138 Ti5 O105 89.95(11) . . ?
O138 Ti5 O16 96.01(12) . . ?
O138 Ti5 O134 172.16(11) . . ?
O16 Ti5 Cs1 83.60(8) . . ?
O16 Ti5 O83 162.38(12) . . ?
O16 Ti5 O105 86.90(11) . . ?
O16 Ti5 O134 81.34(12) . . ?
O134 Ti5 Cs1 136.10(8) . . ?
O39 Ti6 Cs1 58.01(7) . 2_666 ?
O39 Ti6 O73 84.88(11) . . ?
O39 Ti6 O64 83.96(11) . . ?
O73 Ti6 Cs1 51.96(8) . 2_666 ?
O73 Ti6 O64 79.86(11) . . ?
O75 Ti6 Cs1 118.11(9) . 2_666 ?
O75 Ti6 O39 169.47(12) . . ?
O75 Ti6 O73 85.47(11) . . ?
O75 Ti6 O64 98.48(12) . . ?
O75 Ti6 O41 92.61(12) . . ?
O75 Ti6 O65 96.43(12) . . ?
O64 Ti6 Cs1 40.00(7) . 2_666 ?
O41 Ti6 Cs1 130.37(8) . 2_666 ?
O41 Ti6 O39 84.50(11) . . ?
O41 Ti6 O73 97.59(12) . . ?
O41 Ti6 O64 168.35(12) . . ?
O65 Ti6 Cs1 114.48(8) . 2_666 ?
O65 Ti6 O39 94.01(12) . . ?
O65 Ti6 O73 164.17(12) . . ?
O65 Ti6 O64 84.32(11) . . ?
O65 Ti6 O41 98.02(12) . . ?
O86 Ti7 Cs1 50.29(8) . . ?
O86 Ti7 O95 90.88(11) . . ?
O86 Ti7 O40 101.75(12) . 2_666 ?
O86 Ti7 O115 93.74(11) . . ?
O86 Ti7 O138 99.25(11) . . ?
O86 Ti7 O104 171.15(11) . . ?
O95 Ti7 Cs1 140.82(8) . . ?
O95 Ti7 O104 83.33(11) . . ?
O40 Ti7 Cs1 105.99(8) 2_666 . ?
O40 Ti7 O95 84.59(11) 2_666 . ?
O40 Ti7 O115 163.41(11) 2_666 . ?
O40 Ti7 O104 84.43(11) 2_666 . ?
O115 Ti7 Cs1 88.45(8) . . ?
O115 Ti7 O95 89.29(11) . . ?
O115 Ti7 O104 79.55(11) . . ?
O138 Ti7 Cs1 49.66(8) . . ?
O138 Ti7 O95 169.38(11) . . ?
O138 Ti7 O40 90.21(12) . 2_666 ?
O138 Ti7 O115 93.18(11) . . ?
O138 Ti7 O104 86.96(11) . . ?
O104 Ti7 Cs1 134.39(8) . . ?
O19 Ti8 Cs1 48.88(8) . . ?
O19 Ti8 O86 97.52(11) . . ?
O19 Ti8 O94 177.03(11) . . ?
O19 Ti8 O28 93.94(12) . . ?
O19 Ti8 O114 95.90(13) . . ?
O19 Ti8 O125 94.90(11) . . ?
O86 Ti8 Cs1 48.65(7) . . ?
O86 Ti8 O94 85.40(11) . . ?
O86 Ti8 O28 100.61(11) . . ?
O86 Ti8 O114 90.55(11) . . ?
O86 Ti8 O125 165.83(11) . . ?
O94 Ti8 Cs1 134.03(8) . . ?
O28 Ti8 Cs1 100.41(8) . . ?
O28 Ti8 O94 84.99(11) . . ?
O28 Ti8 O125 85.26(12) . . ?
O114 Ti8 Cs1 95.54(9) . . ?
O114 Ti8 O94 84.56(12) . . ?
O114 Ti8 O28 164.03(12) . . ?
O114 Ti8 O125 81.39(12) . . ?
O125 Ti8 Cs1 143.39(8) . . ?
O125 Ti8 O94 82.26(11) . . ?
Ti4 O17 Cs1 101.09(9) . . ?
C15 O17 Cs1 126.9(2) . . ?
C15 O17 Ti4 128.8(2) . . ?
Ti2 O19 Cs1 109.33(10) 2_666 . ?
Ti8 O19 Cs1 106.50(10) . . ?
Ti8 O19 Ti2 135.43(14) . 2_666 ?
Ti3 O20 Cs1 121.69(11) . . ?
Ti5 O20 Cs1 101.70(10) . . ?
Ti5 O20 Ti3 135.08(14) . . ?
C27 O29 Ti2 138.1(2) . 2_666 ?
C38 O39 Ti6 133.4(2) . . ?
Cs1 O49 Cs1 98.29(7) 2_666 . ?
Ti4 O49 Cs1 96.78(8) . . ?
Ti4 O49 Cs1 101.16(9) . 2_666 ?
C48 O49 Cs1 94.1(2) . 2_666 ?
C48 O49 Cs1 126.2(2) . . ?
C48 O49 Ti4 131.6(2) . . ?
C53 O52 Ti3 135.5(3) . . ?
Ti4 O63 Cs1 96.21(9) . 2_666 ?
C62 O63 Cs1 94.1(2) . 2_666 ?
C62 O63 Ti4 141.2(3) . . ?
C47 O51 Ti4 138.2(2) . . ?
Ti6 O73 Cs1 101.60(9) . 2_666 ?
C72 O73 Cs1 114.9(2) . 2_666 ?
C72 O73 Ti6 131.3(2) . . ?
C82 O83 Ti5 127.6(2) . . ?
Ti7 O86 Cs1 103.51(10) . . ?
Ti7 O86 Ti8 133.59(14) . . ?
Ti8 O86 Cs1 104.15(10) . . ?
C72 O74 Ti3 143.0(3) . 2_666 ?
C93 O95 Ti7 133.5(2) . . ?
C38 O40 Ti7 126.4(2) . 2_666 ?
C103 O105 Ti5 132.1(2) . . ?
C113 O115 Ti7 129.4(2) . . ?
C123 O124 Ti2 134.1(2) . 2_666 ?
Ti2 O50 Cs1 97.17(9) 2_666 2_666 ?
C48 O50 Cs1 83.6(2) . 2_666 ?
C48 O50 Ti2 139.9(2) . 2_666 ?
C133 O135 Ti3 130.3(2) . . ?
Ti3 O137 Ti2 150.88(15) . . ?
Ti5 O138 Cs1 102.93(10) . . ?
Ti5 O138 Ti7 146.20(15) . . ?
Ti7 O138 Cs1 103.13(10) . . ?
C15 O16 Ti5 131.7(2) . . ?
C82 O84 Ti3 136.2(2) . . ?
C67 O75 Ti6 133.1(2) . . ?
Ti6 O64 Cs1 115.74(10) . 2_666 ?
C62 O64 Cs1 100.6(2) . 2_666 ?
C62 O64 Ti6 132.7(2) . . ?
Cs1 O139 Cs1 91.84(6) . 2_666 ?
Ti2 O139 Cs1 100.98(10) . 2_666 ?
Ti2 O139 Cs1 104.85(10) . . ?
Ti2 O139 Ti4 150.46(15) . . ?
Ti4 O139 Cs1 92.38(9) . 2_666 ?
Ti4 O139 Cs1 100.87(10) . . ?
C14 O18 Ti4 128.0(2) . . ?
C103 O104 Ti7 134.2(2) . . ?
C37 O41 Ti6 135.4(2) . . ?
C93 O94 Ti8 131.1(3) . . ?
C57 O65 Ti6 136.7(2) . . ?
C27 O28 Ti8 128.6(2) . . ?
C113 O114 Ti8 137.4(3) . . ?
C133 O134 Ti5 130.3(2) . . ?
C123 O125 Ti8 127.5(3) . . ?
C98 O106 H106 109.5 . . ?
C122 O126 H126 109.5 . . ?
C81 O85 H85 109.5 . . ?
O39 C38 O40 120.9(3) . . ?
O39 C38 C32 121.5(3) . . ?
O40 C38 C32 117.6(3) . . ?
C108 O116 H116 109.5 . . ?
O17 C15 O16 120.2(3) . . ?
O17 C15 C9 121.6(3) . . ?
O16 C15 C9 118.2(3) . . ?
O63 C62 Cs1 65.50(19) . 2_666 ?
O63 C62 C56 118.5(3) . . ?
O64 C62 Cs1 59.63(19) . 2_666 ?
O64 C62 O63 119.4(3) . . ?
O64 C62 C56 122.0(3) . . ?
C56 C62 Cs1 154.9(2) . 2_666 ?
C128 O136 H136 109.5 . . ?
O65 C57 C58 118.3(3) . . ?
O65 C57 C56 122.4(3) . . ?
C58 C57 C56 119.3(4) . . ?
O73 C72 C66 121.1(3) . . ?
O74 C72 O73 121.2(3) . . ?
O74 C72 C66 117.7(3) . . ?
O83 C82 C76 119.0(3) . . ?
O84 C82 O83 123.6(3) . . ?
O84 C82 C76 117.3(3) . . ?
O75 C67 C68 118.2(3) . . ?
O75 C67 C66 121.6(3) . . ?
C68 C67 C66 120.2(4) . . ?
O115 C113 C107 120.0(4) . . ?
O114 C113 O115 122.5(3) . . ?
O114 C113 C107 117.5(4) . . ?
C88 O96 H96 109.5 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.3(4) . . ?
C59 C58 H58 119.8 . . ?
O49 C48 Cs1 64.33(18) . 2_666 ?
O49 C48 O50 119.9(3) . . ?
O49 C48 C42 121.8(3) . . ?
O50 C48 Cs1 74.9(2) . 2_666 ?
O50 C48 C42 118.4(3) . . ?
C42 C48 Cs1 132.6(2) . 2_666 ?
O51 C47 C42 121.6(3) . . ?
O51 C47 C46 118.2(4) . . ?
C46 C47 C42 120.1(4) . . ?
C26 O31 H31 109.5 . . ?
C57 C56 C62 121.1(3) . . ?
C61 C56 C62 119.8(3) . . ?
C61 C56 C57 119.1(4) . . ?
O29 C27 O28 123.6(3) . . ?
O29 C27 C21 117.7(3) . . ?
O28 C27 C21 118.7(3) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.7(4) . . ?
C69 C68 H68 120.1 . . ?
O105 C103 C97 118.2(3) . . ?
O104 C103 O105 123.9(3) . . ?
O104 C103 C97 117.9(3) . . ?
C14 C9 C15 120.3(3) . . ?
C10 C9 C15 120.1(4) . . ?
C10 C9 C14 119.5(4) . . ?
O18 C14 C9 120.7(3) . . ?
O18 C14 C13 119.7(4) . . ?
C13 C14 C9 119.7(4) . . ?
O95 C93 O94 124.1(3) . . ?
O95 C93 C87 117.8(3) . . ?
O94 C93 C87 118.1(3) . . ?
C26 C21 C27 121.8(3) . . ?
C26 C21 C22 119.2(4) . . ?
C22 C21 C27 119.0(4) . . ?
C67 C66 C72 121.5(3) . . ?
C71 C66 C72 119.4(3) . . ?
C71 C66 C67 119.1(4) . . ?
C66 C71 H71 119.7 . . ?
C70 C71 C66 120.5(4) . . ?
C70 C71 H71 119.7 . . ?
O31 C26 C21 125.8(4) . . ?
O31 C26 C25 114.4(4) . . ?
C21 C26 C25 119.8(4) . . ?
C47 C42 C48 121.4(3) . . ?
C47 C42 C43 119.1(3) . . ?
C43 C42 C48 119.5(3) . . ?
C71 C70 H70 120.3 . . ?
C71 C70 C69 119.5(4) . . ?
C69 C70 H70 120.3 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.6(4) . . ?
C60 C59 H59 119.7 . . ?
C47 C46 H46 120.2 . . ?
C47 C46 C45 119.7(4) . . ?
C45 C46 H46 120.2 . . ?
O124 C123 O125 123.1(4) . . ?
O124 C123 C117 119.5(4) . . ?
O125 C123 C117 117.4(4) . . ?
O106 C98 C97 123.4(4) . . ?
O106 C98 C99 117.0(4) . . ?
C99 C98 C97 119.6(4) . . ?
C81 C76 C82 121.0(4) . . ?
C77 C76 C82 119.2(4) . . ?
C77 C76 C81 119.7(4) . . ?
C132 C127 C133 120.0(4) . . ?
C132 C127 C128 119.3(4) . . ?
C128 C127 C133 120.7(4) . . ?
C37 C32 C38 121.4(4) . . ?
C33 C32 C38 118.9(4) . . ?
C33 C32 C37 119.7(4) . . ?
C68 C69 C70 120.9(4) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
O135 C133 C127 117.8(4) . . ?
O134 C133 O135 123.5(3) . . ?
O134 C133 C127 118.7(4) . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.5(4) . . ?
C12 C13 H13 120.2 . . ?
O41 C37 C32 122.7(3) . . ?
O41 C37 C36 117.8(4) . . ?
C32 C37 C36 119.5(4) . . ?
O52 C53 C55 122.6(4) . . ?
O52 C53 C54 118.5(4) . . ?
C55 C53 C54 118.9(4) . . ?
C56 C61 H61 119.4 . . ?
C60 C61 C56 121.1(4) . . ?
C60 C61 H61 119.4 . . ?
C108 C107 C113 122.4(4) . . ?
C108 C107 C112 119.3(4) . . ?
C112 C107 C113 118.3(4) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C98 C97 C103 120.9(4) . . ?
C102 C97 C103 119.7(4) . . ?
C102 C97 C98 119.3(4) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.7(4) . . ?
C35 C36 H36 120.2 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.5(4) . . ?
C61 C60 H60 120.2 . . ?
O85 C81 C76 124.1(4) . . ?
O85 C81 C80 116.3(4) . . ?
C76 C81 C80 119.5(5) . . ?
C97 C102 H102 119.9 . . ?
C101 C102 C97 120.3(4) . . ?
C101 C102 H102 119.9 . . ?
C36 C35 H35 119.3 . . ?
C36 C35 C34 121.4(4) . . ?
C34 C35 H35 119.3 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C92 C91 H91 120.2 . . ?
C92 C91 C90 119.6(4) . . ?
C90 C91 H91 120.2 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C92 C87 C93 119.7(4) . . ?
C88 C87 C93 121.0(4) . . ?
C88 C87 C92 119.0(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C127 C132 H132 119.5 . . ?
C131 C132 C127 120.9(5) . . ?
C131 C132 H132 119.5 . . ?
C35 C34 H34 120.6 . . ?
C33 C34 C35 118.8(4) . . ?
C33 C34 H34 120.6 . . ?
C46 C45 H45 119.5 . . ?
C44 C45 C46 120.9(4) . . ?
C44 C45 H45 119.5 . . ?
C91 C92 C87 120.8(4) . . ?
C91 C92 H92 119.6 . . ?
C87 C92 H92 119.6 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.2(5) . . ?
C78 C77 H77 119.9 . . ?
C122 C117 C123 120.0(4) . . ?
C118 C117 C123 119.6(4) . . ?
C118 C117 C122 120.4(4) . . ?
O126 C122 C117 123.7(4) . . ?
O126 C122 C121 117.2(5) . . ?
C121 C122 C117 119.0(5) . . ?
O116 C108 C107 124.4(4) . . ?
O116 C108 C109 117.3(4) . . ?
C107 C108 C109 118.4(5) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
O96 C88 C87 123.2(4) . . ?
O96 C88 C89 117.3(4) . . ?
C89 C88 C87 119.5(4) . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C107 C112 H112 118.9 . . ?
C111 C112 C107 122.2(5) . . ?
C111 C112 H112 118.9 . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C102 C101 H101 120.5 . . ?
C102 C101 C100 119.0(5) . . ?
C100 C101 H101 120.5 . . ?
O136 C128 C127 124.0(4) . . ?
O136 C128 C129 117.4(5) . . ?
C129 C128 C127 118.5(5) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C81 C80 H80 120.1 . . ?
C79 C80 C81 119.8(5) . . ?
C79 C80 H80 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C98 C99 H99 119.8 . . ?
C100 C99 C98 120.4(5) . . ?
C100 C99 H99 119.8 . . ?
N140 C141 C142 179.1(7) . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C112 C111 H111 120.9 . . ?
C112 C111 C110 118.1(5) . . ?
C110 C111 H111 120.9 . . ?
C91 C90 H90 119.5 . . ?
C91 C90 C89 121.1(5) . . ?
C89 C90 H90 119.5 . . ?
C77 C78 H78 120.3 . . ?
C79 C78 C77 119.4(5) . . ?
C79 C78 H78 120.3 . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C132 C131 H131 120.3 . . ?
C132 C131 C130 119.4(6) . . ?
C130 C131 H131 120.3 . . ?
C108 C109 H109 120.2 . . ?
C110 C109 C108 119.6(5) . . ?
C110 C109 H109 120.2 . . ?
C131 C130 H130 119.7 . . ?
C129 C130 C131 120.7(5) . . ?
C129 C130 H130 119.7 . . ?
C111 C110 H110 118.8 . . ?
C109 C110 C111 122.4(5) . . ?
C109 C110 H110 118.8 . . ?
C101 C100 H100 119.3 . . ?
C99 C100 C101 121.3(4) . . ?
C99 C100 H100 119.3 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0(5) . . ?
C90 C89 H89 120.0 . . ?
C128 C129 H129 119.4 . . ?
C130 C129 C128 121.3(6) . . ?
C130 C129 H129 119.4 . . ?
C117 C118 H118 119.7 . . ?
C117 C118 C119 120.5(6) . . ?
C119 C118 H118 119.7 . . ?
C122 C121 H121 120.3 . . ?
C120 C121 C122 119.4(6) . . ?
C120 C121 H121 120.3 . . ?
C80 C79 C78 121.4(5) . . ?
C80 C79 H79 119.3 . . ?
C78 C79 H79 119.3 . . ?
C118 C119 H119 120.7 . . ?
C120 C119 C118 118.7(7) . . ?
C120 C119 H119 120.7 . . ?
C121 C120 H120 119.0 . . ?
C119 C120 C121 122.0(6) . . ?
C119 C120 H120 119.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
O2 C3 C2 110.8(11) . . ?
C1 C3 O2 114.0(15) . . ?
C1 C3 C2 121.0(13) . . ?

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
Cs1 Ti2 O139 Cs1 -94.90(9) . . . 2_666 ?
Cs1 Ti2 O139 Cs1 94.90(9) 2_666 . . . ?
Cs1 Ti2 O139 Ti4 -115.4(3) 2_666 . . . ?
Cs1 Ti2 O139 Ti4 149.7(4) . . . . ?
Cs1 Ti3 O20 Ti5 163.0(3) . . . . ?
Cs1 Ti3 O137 Ti2 -22.4(3) . . . . ?
Cs1 Ti4 O51 C47 -50.5(4) . . . . ?
Cs1 Ti4 O51 C47 30.7(4) 2_666 . . . ?
Cs1 Ti4 O18 C14 -77.7(3) . . . . ?
Cs1 Ti4 O18 C14 177.8(2) 2_666 . . . ?
Cs1 Ti5 O20 Ti3 -165.3(3) . . . . ?
Cs1 Ti5 O138 Ti7 -139.6(3) . . . . ?
Cs1 Ti6 O75 C67 -68.1(3) 2_666 . . . ?
Cs1 Ti6 O41 C37 -47.3(4) 2_666 . . . ?
Cs1 Ti6 O65 C57 -31.3(4) 2_666 . . . ?
Cs1 Ti7 O86 Ti8 -125.2(2) . . . . ?
Cs1 Ti7 O138 Ti5 139.6(3) . . . . ?
Cs1 Ti8 O19 Ti2 142.4(3) . . . 2_666 ?
Cs1 Ti8 O86 Ti7 124.9(2) . . . . ?
Cs1 O17 C15 O16 -17.2(5) . . . . ?
Cs1 O17 C15 C9 161.2(2) . . . . ?
Cs1 O49 C48 Cs1 -103.4(2) . . . 2_666 ?
Cs1 O49 C48 O50 52.4(3) 2_666 . . . ?
Cs1 O49 C48 O50 -51.0(4) . . . . ?
Cs1 O49 C48 C42 130.7(3) . . . . ?
Cs1 O49 C48 C42 -125.9(3) 2_666 . . . ?
Cs1 O63 C62 O64 26.5(3) 2_666 . . . ?
Cs1 O63 C62 C56 -152.3(3) 2_666 . . . ?
Cs1 O73 C72 O74 -37.0(4) 2_666 . . . ?
Cs1 O73 C72 C66 143.5(3) 2_666 . . . ?
Cs1 O50 C48 O49 -47.7(3) 2_666 . . . ?
Cs1 O50 C48 C42 130.6(3) 2_666 . . . ?
Cs1 O64 C62 O63 -28.1(4) 2_666 . . . ?
Cs1 O64 C62 C56 150.7(3) 2_666 . . . ?
Cs1 C62 C56 C57 77.2(7) 2_666 . . . ?
Cs1 C62 C56 C61 -101.8(6) 2_666 . . . ?
Cs1 C48 C42 C47 -77.8(4) 2_666 . . . ?
Cs1 C48 C42 C43 102.1(4) 2_666 . . . ?
Ti2 O29 C27 O28 -2.6(6) 2_666 . . . ?
Ti2 O29 C27 C21 177.6(3) 2_666 . . . ?
Ti2 O124 C123 O125 -17.6(6) 2_666 . . . ?
Ti2 O124 C123 C117 161.7(3) 2_666 . . . ?
Ti2 O50 C48 Cs1 93.6(3) 2_666 . . 2_666 ?
Ti2 O50 C48 O49 45.8(5) 2_666 . . . ?
Ti2 O50 C48 C42 -135.8(3) 2_666 . . . ?
Ti3 O52 C53 C55 5.7(7) . . . . ?
Ti3 O52 C53 C54 -172.4(3) . . . . ?
Ti3 O74 C72 O73 -33.3(6) 2_666 . . . ?
Ti3 O74 C72 C66 146.2(3) 2_666 . . . ?
Ti3 O135 C133 O134 -2.5(6) . . . . ?
Ti3 O135 C133 C127 177.0(3) . . . . ?
Ti3 O84 C82 O83 -8.9(6) . . . . ?
Ti3 O84 C82 C76 171.7(3) . . . . ?
Ti4 O17 C15 O16 -173.0(2) . . . . ?
Ti4 O17 C15 C9 5.5(5) . . . . ?
Ti4 O49 C48 Cs1 108.9(3) . . . 2_666 ?
Ti4 O49 C48 O50 161.3(2) . . . . ?
Ti4 O49 C48 C42 -17.0(5) . . . . ?
Ti4 O63 C62 Cs1 -105.2(4) . . . 2_666 ?
Ti4 O63 C62 O64 -78.6(5) . . . . ?
Ti4 O63 C62 C56 102.5(4) . . . . ?
Ti4 O51 C47 C42 5.8(6) . . . . ?
Ti4 O51 C47 C46 -173.3(3) . . . . ?
Ti4 O18 C14 C9 37.3(5) . . . . ?
Ti4 O18 C14 C13 -144.0(3) . . . . ?
Ti5 O83 C82 O84 -18.2(6) . . . . ?
Ti5 O83 C82 C76 161.3(3) . . . . ?
Ti5 O105 C103 O104 -25.5(6) . . . . ?
Ti5 O105 C103 C97 153.5(3) . . . . ?
Ti5 O16 C15 O17 58.1(5) . . . . ?
Ti5 O16 C15 C9 -120.4(3) . . . . ?
Ti5 O134 C133 O135 -31.6(6) . . . . ?
Ti5 O134 C133 C127 148.9(3) . . . . ?
Ti6 O39 C38 O40 169.1(3) . . . . ?
Ti6 O39 C38 C32 -11.5(6) . . . . ?
Ti6 O73 C72 O74 -171.7(2) . . . . ?
Ti6 O73 C72 C66 8.8(5) . . . . ?
Ti6 O75 C67 C68 -154.3(3) . . . . ?
Ti6 O75 C67 C66 27.4(5) . . . . ?
Ti6 O64 C62 Cs1 -140.7(3) . . . 2_666 ?
Ti6 O64 C62 O63 -168.8(2) . . . . ?
Ti6 O64 C62 C56 10.0(5) . . . . ?
Ti6 O41 C37 C32 4.8(6) . . . . ?
Ti6 O41 C37 C36 -175.0(3) . . . . ?
Ti6 O65 C57 C58 -175.0(3) . . . . ?
Ti6 O65 C57 C56 5.4(6) . . . . ?
Ti7 O95 C93 O94 0.8(6) . . . . ?
Ti7 O95 C93 C87 -176.9(3) . . . . ?
Ti7 O40 C38 O39 37.1(5) 2_666 . . . ?
Ti7 O40 C38 C32 -142.3(3) 2_666 . . . ?
Ti7 O115 C113 O114 -2.5(6) . . . . ?
Ti7 O115 C113 C107 176.2(3) . . . . ?
Ti7 O104 C103 O105 22.7(6) . . . . ?
Ti7 O104 C103 C97 -156.3(3) . . . . ?
Ti8 Ti2 O139 Cs1 128.34(6) 2_666 . . . ?
Ti8 Ti2 O139 Cs1 33.44(8) 2_666 . . 2_666 ?
Ti8 Ti2 O139 Ti4 -81.9(3) 2_666 . . . ?
Ti8 O94 C93 O95 -17.7(6) . . . . ?
Ti8 O94 C93 C87 160.0(3) . . . . ?
Ti8 O28 C27 O29 20.9(6) . . . . ?
Ti8 O28 C27 C21 -159.3(3) . . . . ?
Ti8 O114 C113 O115 -22.6(6) . . . . ?
Ti8 O114 C113 C107 158.7(3) . . . . ?
Ti8 O125 C123 O124 36.7(5) . . . . ?
Ti8 O125 C123 C117 -142.6(3) . . . . ?
O17 Ti4 O51 C47 -95.3(4) . . . . ?
O17 Ti4 O18 C14 -42.0(3) . . . . ?
O17 C15 C9 C14 -23.3(5) . . . . ?
O17 C15 C9 C10 160.4(4) . . . . ?
O19 Ti2 O139 Cs1 15.20(10) 2_666 . . 2_666 ?
O19 Ti2 O139 Cs1 110.10(10) 2_666 . . . ?
O19 Ti2 O139 Ti4 -100.2(3) 2_666 . . . ?
O19 Ti8 O86 Cs1 -0.88(12) . . . . ?
O19 Ti8 O86 Ti7 124.1(2) . . . . ?
O20 Ti3 O137 Ti2 -49.5(3) . . . . ?
O20 Ti5 O138 Cs1 -18.41(12) . . . . ?
O20 Ti5 O138 Ti7 -158.0(3) . . . . ?
O29 Ti2 O139 Cs1 -161.86(10) 2_666 . . . ?
O29 Ti2 O139 Cs1 103.24(9) 2_666 . . 2_666 ?
O29 Ti2 O139 Ti4 -12.1(3) 2_666 . . . ?
O29 C27 C21 C26 5.7(6) . . . . ?
O29 C27 C21 C22 -172.6(4) . . . . ?
O39 Ti6 O75 C67 -2.4(8) . . . . ?
O39 Ti6 O41 C37 -8.6(3) . . . . ?
O39 Ti6 O65 C57 -87.8(4) . . . . ?
O39 C38 C32 C37 2.7(6) . . . . ?
O39 C38 C32 C33 -174.9(4) . . . . ?
O49 Ti4 O51 C47 -11.3(4) . . . . ?
O49 Ti4 O18 C14 -15.3(8) . . . . ?
O49 C48 C42 C47 5.2(5) . . . . ?
O49 C48 C42 C43 -174.9(3) . . . . ?
O52 Ti3 O20 Cs1 -154.4(3) . . . . ?
O52 Ti3 O20 Ti5 8.6(5) . . . . ?
O52 Ti3 O137 Ti2 136.6(3) . . . . ?
O63 Ti4 O51 C47 83.7(4) . . . . ?
O63 Ti4 O18 C14 142.8(3) . . . . ?
O63 C62 C56 C57 170.0(3) . . . . ?
O63 C62 C56 C61 -9.0(5) . . . . ?
O51 Ti4 O18 C14 51.7(3) . . . . ?
O51 C47 C42 C48 1.0(6) . . . . ?
O51 C47 C42 C43 -178.9(3) . . . . ?
O51 C47 C46 C45 178.7(4) . . . . ?
O73 Ti6 O75 C67 -26.1(3) . . . . ?
O73 Ti6 O41 C37 -92.7(3) . . . . ?
O73 Ti6 O65 C57 -2.5(7) . . . . ?
O73 C72 C66 C67 -14.5(5) . . . . ?
O73 C72 C66 C71 166.8(3) . . . . ?
O83 Ti5 O20 Cs1 117.38(10) . . . . ?
O83 Ti5 O20 Ti3 -47.9(2) . . . . ?
O83 Ti5 O138 Cs1 -113.45(11) . . . . ?
O83 Ti5 O138 Ti7 106.9(3) . . . . ?
O83 C82 C76 C81 176.0(4) . . . . ?
O83 C82 C76 C77 -6.3(6) . . . . ?
O86 Ti7 O138 Cs1 9.06(12) . . . . ?
O86 Ti7 O138 Ti5 148.6(3) . . . . ?
O86 Ti8 O19 Cs1 0.87(12) . . . . ?
O86 Ti8 O19 Ti2 143.3(2) . . . 2_666 ?
O74 Ti3 O20 Cs1 -50.04(14) 2_666 . . . ?
O74 Ti3 O20 Ti5 113.0(2) 2_666 . . . ?
O74 Ti3 O137 Ti2 50.6(3) 2_666 . . . ?
O74 C72 C66 C67 166.0(3) . . . . ?
O74 C72 C66 C71 -12.7(5) . . . . ?
O95 Ti7 O86 Cs1 174.21(10) . . . . ?
O95 Ti7 O86 Ti8 49.0(2) . . . . ?
O95 Ti7 O138 Cs1 171.5(6) . . . . ?
O95 Ti7 O138 Ti5 -48.9(8) . . . . ?
O95 C93 C87 C92 -12.3(6) . . . . ?
O95 C93 C87 C88 160.6(4) . . . . ?
O40 Ti7 O86 Cs1 -101.14(10) 2_666 . . . ?
O40 Ti7 O86 Ti8 133.71(19) 2_666 . . . ?
O40 Ti7 O138 Cs1 111.00(11) 2_666 . . . ?
O40 Ti7 O138 Ti5 -109.4(3) 2_666 . . . ?
O40 C38 C32 C37 -177.9(4) . . . . ?
O40 C38 C32 C33 4.5(6) . . . . ?
O105 Ti5 O138 Cs1 163.39(11) . . . . ?
O105 Ti5 O138 Ti7 23.8(3) . . . . ?
O105 C103 C97 C98 174.5(4) . . . . ?
O105 C103 C97 C102 -7.3(6) . . . . ?
O115 Ti7 O86 Cs1 84.86(11) . . . . ?
O115 Ti7 O86 Ti8 -40.3(2) . . . . ?
O115 Ti7 O138 Cs1 -85.25(10) . . . . ?
O115 Ti7 O138 Ti5 54.3(3) . . . . ?
O115 C113 C107 C108 3.1(6) . . . . ?
O115 C113 C107 C112 -175.3(4) . . . . ?
O124 C123 C117 C122 5.7(6) . . . . ?
O124 C123 C117 C118 -173.7(5) . . . . ?
O50 Ti2 O139 Cs1 -73.75(10) 2_666 . . 2_666 ?
O50 Ti2 O139 Cs1 21.15(11) 2_666 . . . ?
O50 Ti2 O139 Ti4 170.9(3) 2_666 . . . ?
O50 C48 C42 C47 -173.2(3) . . . . ?
O50 C48 C42 C43 6.8(5) . . . . ?
O135 Ti3 O20 Cs1 144.25(13) . . . . ?
O135 Ti3 O20 Ti5 -52.7(2) . . . . ?
O135 Ti3 O137 Ti2 -140.1(3) . . . . ?
O137 Ti2 O139 Cs1 -166.29(9) . . . 2_666 ?
O137 Ti2 O139 Cs1 -71.39(11) . . . . ?
O137 Ti2 O139 Ti4 78.4(3) . . . . ?
O137 Ti3 O20 Cs1 47.04(14) . . . . ?
O137 Ti3 O20 Ti5 -149.9(2) . . . . ?
O138 Ti5 O20 Cs1 18.16(11) . . . . ?
O138 Ti5 O20 Ti3 -147.1(2) . . . . ?
O138 Ti7 O86 Cs1 -8.98(12) . . . . ?
O138 Ti7 O86 Ti8 -134.14(19) . . . . ?
O16 Ti5 O20 Cs1 -78.52(11) . . . . ?
O16 Ti5 O20 Ti3 116.2(2) . . . . ?
O16 Ti5 O138 Cs1 76.51(10) . . . . ?
O16 Ti5 O138 Ti7 -63.1(3) . . . . ?
O16 C15 C9 C14 155.1(3) . . . . ?
O16 C15 C9 C10 -21.2(5) . . . . ?
O84 Ti3 O20 Cs1 -130.65(13) . . . . ?
O84 Ti3 O20 Ti5 32.4(2) . . . . ?
O84 C82 C76 C81 -4.5(6) . . . . ?
O84 C82 C76 C77 173.2(4) . . . . ?
O75 Ti6 O41 C37 -178.5(3) . . . . ?
O75 Ti6 O65 C57 93.6(4) . . . . ?
O75 C67 C68 C69 -177.5(3) . . . . ?
O75 C67 C66 C72 -1.8(5) . . . . ?
O75 C67 C66 C71 176.9(3) . . . . ?
O64 Ti6 O75 C67 -105.1(3) . . . . ?
O64 Ti6 O41 C37 -16.2(8) . . . . ?
O64 Ti6 O65 C57 -4.3(4) . . . . ?
O64 C62 C56 C57 -8.8(6) . . . . ?
O64 C62 C56 C61 172.2(4) . . . . ?
O139 Ti4 O51 C47 2.4(8) . . . . ?
O139 Ti4 O18 C14 -129.1(3) . . . . ?
O18 Ti4 O51 C47 179.2(4) . . . . ?
O18 C14 C13 C12 179.7(4) . . . . ?
O104 Ti7 O138 Cs1 -164.59(11) . . . . ?
O104 Ti7 O138 Ti5 -25.0(3) . . . . ?
O104 C103 C97 C98 -6.5(6) . . . . ?
O104 C103 C97 C102 171.7(4) . . . . ?
O41 Ti6 O75 C67 71.3(3) . . . . ?
O41 Ti6 O65 C57 -172.8(4) . . . . ?
O41 C37 C36 C35 -179.6(4) . . . . ?
O94 Ti8 O86 Cs1 178.61(11) . . . . ?
O94 Ti8 O86 Ti7 -56.5(2) . . . . ?
O94 C93 C87 C92 169.9(4) . . . . ?
O94 C93 C87 C88 -17.2(6) . . . . ?
O65 Ti6 O75 C67 169.7(3) . . . . ?
O65 Ti6 O41 C37 84.7(4) . . . . ?
O65 C57 C58 C59 179.9(4) . . . . ?
O65 C57 C56 C62 1.7(6) . . . . ?
O65 C57 C56 C61 -179.3(4) . . . . ?
O28 Ti8 O19 Cs1 -100.39(11) . . . . ?
O28 Ti8 O19 Ti2 42.1(2) . . . 2_666 ?
O28 Ti8 O86 Cs1 94.59(10) . . . . ?
O28 Ti8 O86 Ti7 -140.48(19) . . . . ?
O28 C27 C21 C26 -174.1(4) . . . . ?
O28 C27 C21 C22 7.6(6) . . . . ?
O114 Ti8 O19 Cs1 92.21(11) . . . . ?
O114 Ti8 O19 Ti2 -125.3(2) . . . 2_666 ?
O114 Ti8 O86 Cs1 -96.90(11) . . . . ?
O114 Ti8 O86 Ti7 28.0(2) . . . . ?
O114 C113 C107 C108 -178.2(4) . . . . ?
O114 C113 C107 C112 3.4(6) . . . . ?
O134 Ti5 O20 Cs1 -159.77(10) . . . . ?
O134 Ti5 O20 Ti3 34.9(2) . . . . ?
O125 Ti8 O19 Cs1 174.04(11) . . . . ?
O125 Ti8 O19 Ti2 -43.5(2) . . . 2_666 ?
O125 Ti8 O86 Cs1 -151.9(4) . . . . ?
O125 Ti8 O86 Ti7 -27.0(6) . . . . ?
O125 C123 C117 C122 -175.0(4) . . . . ?
O125 C123 C117 C118 5.6(7) . . . . ?
O106 C98 C97 C103 -0.8(7) . . . . ?
O106 C98 C97 C102 -179.0(4) . . . . ?
O106 C98 C99 C100 178.6(5) . . . . ?
O126 C122 C121 C120 -179.7(7) . . . . ?
O85 C81 C80 C79 -179.1(5) . . . . ?
C38 C32 C37 O41 0.9(6) . . . . ?
C38 C32 C37 C36 -179.3(4) . . . . ?
C38 C32 C33 C34 179.1(4) . . . . ?
O116 C108 C109 C110 -177.5(5) . . . . ?
C15 C9 C14 O18 3.3(5) . . . . ?
C15 C9 C14 C13 -175.4(4) . . . . ?
C15 C9 C10 C11 177.3(4) . . . . ?
C62 C56 C61 C60 178.3(4) . . . . ?
O136 C128 C129 C130 -177.5(6) . . . . ?
C57 C58 C59 C60 -0.6(7) . . . . ?
C57 C56 C61 C60 -0.7(6) . . . . ?
C72 C66 C71 C70 179.5(4) . . . . ?
C82 C76 C81 O85 -3.5(7) . . . . ?
C82 C76 C81 C80 178.8(4) . . . . ?
C82 C76 C77 C78 -177.4(5) . . . . ?
C67 C68 C69 C70 0.3(6) . . . . ?
C67 C66 C71 C70 0.8(6) . . . . ?
C113 C107 C108 O116 -0.2(7) . . . . ?
C113 C107 C108 C109 -179.9(4) . . . . ?
C113 C107 C112 C111 178.3(4) . . . . ?
O96 C88 C89 C90 -179.1(6) . . . . ?
C58 C57 C56 C62 -177.9(4) . . . . ?
C58 C57 C56 C61 1.2(6) . . . . ?
C58 C59 C60 C61 1.1(7) . . . . ?
C48 C42 C43 C44 -180.0(4) . . . . ?
C47 C42 C43 C44 0.0(6) . . . . ?
C47 C46 C45 C44 0.4(7) . . . . ?
O31 C26 C25 C24 -177.9(5) . . . . ?
C56 C57 C58 C59 -0.5(6) . . . . ?
C56 C61 C60 C59 -0.4(7) . . . . ?
C27 C21 C26 O31 -0.9(7) . . . . ?
C27 C21 C26 C25 -179.9(4) . . . . ?
C27 C21 C22 C23 179.3(4) . . . . ?
C68 C67 C66 C72 179.9(3) . . . . ?
C68 C67 C66 C71 -1.3(5) . . . . ?
C103 C97 C102 C101 -178.2(5) . . . . ?
C9 C14 C13 C12 -1.6(6) . . . . ?
C9 C10 C11 C12 -2.3(7) . . . . ?
C14 C9 C10 C11 1.0(6) . . . . ?
C14 C13 C12 C11 0.3(7) . . . . ?
C93 C87 C92 C91 173.3(4) . . . . ?
C93 C87 C88 O96 6.4(8) . . . . ?
C93 C87 C88 C89 -171.3(5) . . . . ?
C21 C26 C25 C24 1.2(7) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C66 C67 C68 C69 0.8(6) . . . . ?
C66 C71 C70 C69 0.3(6) . . . . ?
C71 C70 C69 C68 -0.8(6) . . . . ?
C26 C21 C22 C23 0.9(7) . . . . ?
C26 C25 C24 C23 -0.1(8) . . . . ?
C42 C47 C46 C45 -0.4(6) . . . . ?
C42 C43 C44 C45 0.1(7) . . . . ?
C46 C47 C42 C48 -179.9(4) . . . . ?
C46 C47 C42 C43 0.2(6) . . . . ?
C46 C45 C44 C43 -0.3(7) . . . . ?
C123 C117 C122 O126 1.8(7) . . . . ?
C123 C117 C122 C121 -179.3(5) . . . . ?
C123 C117 C118 C119 177.6(7) . . . . ?
C98 C97 C102 C101 0.0(8) . . . . ?
C98 C99 C100 C101 0.7(10) . . . . ?
C76 C81 C80 C79 -1.3(8) . . . . ?
C76 C77 C78 C79 -1.8(8) . . . . ?
C127 C132 C131 C130 -0.3(8) . . . . ?
C127 C128 C129 C130 1.0(8) . . . . ?
C32 C37 C36 C35 0.6(6) . . . . ?
C133 C127 C132 C131 178.8(4) . . . . ?
C133 C127 C128 O136 -0.8(7) . . . . ?
C133 C127 C128 C129 -179.1(4) . . . . ?
C13 C12 C11 C10 1.7(7) . . . . ?
C37 C32 C33 C34 1.5(7) . . . . ?
C37 C36 C35 C34 0.9(7) . . . . ?
C107 C108 C109 C110 2.2(7) . . . . ?
C107 C112 C111 C110 1.1(8) . . . . ?
C97 C98 C99 C100 -1.7(8) . . . . ?
C97 C102 C101 C100 -1.0(9) . . . . ?
C36 C35 C34 C33 -1.2(8) . . . . ?
C81 C76 C77 C78 0.4(7) . . . . ?
C81 C80 C79 C78 -0.2(9) . . . . ?
C102 C101 C100 C99 0.6(10) . . . . ?
C35 C34 C33 C32 0.0(7) . . . . ?
C10 C9 C14 O18 179.7(3) . . . . ?
C10 C9 C14 C13 1.0(6) . . . . ?
C91 C90 C89 C88 -1.0(10) . . . . ?
C87 C88 C89 C90 -1.3(9) . . . . ?
C22 C21 C26 O31 177.4(4) . . . . ?
C22 C21 C26 C25 -1.6(6) . . . . ?
C22 C23 C24 C25 -0.6(8) . . . . ?
C132 C127 C133 O135 4.1(6) . . . . ?
C132 C127 C133 O134 -176.4(4) . . . . ?
C132 C127 C128 O136 177.7(5) . . . . ?
C132 C127 C128 C129 -0.6(7) . . . . ?
C132 C131 C130 C129 0.6(9) . . . . ?
C92 C91 C90 C89 2.8(9) . . . . ?
C92 C87 C88 O96 179.3(5) . . . . ?
C92 C87 C88 C89 1.6(7) . . . . ?
C77 C76 C81 O85 178.8(5) . . . . ?
C77 C76 C81 C80 1.1(7) . . . . ?
C77 C78 C79 C80 1.7(9) . . . . ?
C117 C122 C121 C120 1.3(11) . . . . ?
C117 C118 C119 C120 2.0(14) . . . . ?
C122 C117 C118 C119 -1.8(11) . . . . ?
C122 C121 C120 C119 -1.0(15) . . . . ?
C108 C107 C112 C111 -0.2(7) . . . . ?
C108 C109 C110 C111 -1.3(8) . . . . ?
C33 C32 C37 O41 178.4(4) . . . . ?
C33 C32 C37 C36 -1.8(6) . . . . ?
C88 C87 C92 C91 0.3(7) . . . . ?
C112 C107 C108 O116 178.2(4) . . . . ?
C112 C107 C108 C109 -1.5(7) . . . . ?
C112 C111 C110 C109 -0.4(8) . . . . ?
C128 C127 C133 O135 -177.5(4) . . . . ?
C128 C127 C133 O134 2.0(6) . . . . ?
C128 C127 C132 C131 0.3(7) . . . . ?
C99 C98 C97 C103 179.5(4) . . . . ?
C99 C98 C97 C102 1.3(7) . . . . ?
C90 C91 C92 C87 -2.5(7) . . . . ?
C131 C130 C129 C128 -0.9(9) . . . . ?
C118 C117 C122 O126 -178.9(5) . . . . ?
C118 C117 C122 C121 0.1(8) . . . . ?
C118 C119 C120 C121 -0.6(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.748 -0.248 528.0 122.4 '4 C3H6O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lys-20230630-9_auto
_database_code_depnum_ccdc_archive 'CCDC 2324223'
loop_
_audit_author_name
_audit_author_address
'yanshu '
;Shangdong University
China
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C196 H172 N4 O92 Ti14'
_chemical_formula_weight         4725.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.8649(4)
_cell_length_b                   18.7159(4)
_cell_length_c                   18.7422(5)
_cell_angle_alpha                119.555(2)
_cell_angle_beta                 100.296(2)
_cell_angle_gamma                91.512(2)
_cell_volume                     5017.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             2420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.361
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56994
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.687
_diffrn_reflns_theta_max         76.673
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             19808
_reflns_number_gt                16090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+14.6426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19808
_refine_ls_number_parameters     1351
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1611
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.56502(4) 0.50092(4) 0.34880(4) 0.02072(15) Uani 1 1 d . . . . .
Ti2 Ti 0.41371(4) 0.62214(4) 0.43447(4) 0.01910(14) Uani 1 1 d . . . . .
Ti3 Ti 0.73550(4) 0.78512(4) 0.60456(4) 0.02178(15) Uani 1 1 d . . . . .
Ti4 Ti 0.40538(4) 0.16655(4) 0.14206(4) 0.02287(15) Uani 1 1 d . . . . .
Ti5 Ti 0.54451(4) 0.81158(4) 0.54497(4) 0.02006(15) Uani 1 1 d . . . . .
Ti6 Ti 0.76226(4) 0.50659(4) 0.67735(5) 0.02341(16) Uani 1 1 d . . . . .
Ti7 Ti 0.82578(4) 0.69451(4) 0.71432(4) 0.02109(15) Uani 1 1 d . . . . .
O1 O 0.65737(17) 0.58500(17) 0.44057(17) 0.0247(6) Uani 1 1 d . . . . .
O26 O 0.60988(17) 0.40002(17) 0.68653(17) 0.0251(6) Uani 1 1 d . . . . .
O29 O 0.75183(16) 0.73694(16) 0.66742(17) 0.0240(6) Uani 1 1 d . . . . .
O30 O 0.67199(17) 0.46673(16) 0.60169(17) 0.0238(6) Uani 1 1 d . . . . .
O39 O 0.30002(17) 0.20296(17) 0.17525(17) 0.0270(6) Uani 1 1 d . . . . .
O41 O 0.49327(17) 0.56288(16) 0.42001(17) 0.0234(6) Uani 1 1 d . . . . .
O42 O 0.62699(16) 0.75956(15) 0.57032(16) 0.0221(5) Uani 1 1 d . . . . .
O50 O 0.60478(17) 0.82112(17) 0.46420(17) 0.0267(6) Uani 1 1 d . . . . .
O60 O 0.92209(16) 0.66516(17) 0.77560(18) 0.0259(6) Uani 1 1 d . . . . .
O63 O 0.75792(16) 0.61806(16) 0.71016(17) 0.0234(6) Uani 1 1 d . . . . .
O38 O 0.16911(17) 0.20948(17) 0.17239(18) 0.0282(6) Uani 1 1 d . . . . .
O71 O 0.85421(18) 0.61475(17) 0.60251(18) 0.0282(6) Uani 1 1 d . . . . .
O74 O 0.47429(16) 0.72668(16) 0.46871(16) 0.0216(5) Uani 1 1 d . . . . .
O83 O 0.73142(18) 0.90110(17) 0.69656(18) 0.0297(6) Uani 1 1 d . . . . .
O93 O 0.57487(17) 0.44178(16) 0.41783(17) 0.0240(6) Uani 1 1 d . . . . .
O103 O 0.43713(17) 0.17270(17) 0.25574(17) 0.0267(6) Uani 1 1 d . . . . .
O113 O 0.46900(18) 0.42486(16) 0.26636(17) 0.0272(6) Uani 1 1 d . . . . .
O17 O 0.57548(17) 0.55977(17) 0.29432(17) 0.0255(6) Uani 1 1 d . . . . .
O82 O 0.61642(18) 0.92726(17) 0.63883(18) 0.0295(6) Uani 1 1 d . . . . .
O123 O 0.91890(17) 0.77111(17) 0.71148(19) 0.0286(6) Uani 1 1 d . . . . .
O92 O 0.58797(17) 0.34252(16) 0.44812(17) 0.0250(6) Uani 1 1 d . . . . .
O125 O 0.47860(18) 0.89831(17) 0.53053(18) 0.0286(6) Uani 1 1 d . . . . .
O61 O 0.87428(17) 0.54900(18) 0.7698(2) 0.0322(7) Uani 1 1 d . . . . .
O15 O 0.75724(17) 0.68897(18) 0.50151(17) 0.0281(6) Uani 1 1 d . . . . .
O122 O 0.85965(17) 0.82656(18) 0.63672(18) 0.0288(6) Uani 1 1 d . . . . .
O137 O 0.68933(17) 0.30444(17) 0.55580(18) 0.0283(6) Uani 1 1 d . . . . .
O104 O 0.50329(18) 0.12674(17) 0.12444(17) 0.0276(6) Uani 1 1 d . . . . .
O25 O 0.71456(18) 0.50105(18) 0.76580(18) 0.0292(6) Uani 1 1 d . . . . .
O51 O 0.73462(17) 0.84225(18) 0.53059(19) 0.0298(6) Uani 1 1 d . . . . .
O94 O 0.63478(18) 0.42820(17) 0.29268(18) 0.0268(6) Uani 1 1 d . . . . .
O102 O 0.50909(18) 0.16380(17) 0.36119(17) 0.0274(6) Uani 1 1 d . . . . .
O112 O 0.44694(17) 0.29157(17) 0.21961(17) 0.0263(6) Uani 1 1 d . . . . .
O40 O 0.34629(18) 0.06000(17) 0.08112(18) 0.0280(6) Uani 1 1 d . . . . .
O114 O 0.38915(18) 0.19204(17) 0.05662(17) 0.0285(6) Uani 1 1 d . . . . .
O136 O 0.79614(18) 0.39391(18) 0.6509(2) 0.0328(7) Uani 1 1 d . . . . .
O72 O 0.8326(2) 0.49491(18) 0.5981(2) 0.0350(7) Uani 1 1 d . . . . .
O138 O 0.7088(2) 0.1536(2) 0.4547(2) 0.0496(9) Uani 1 1 d . . . . .
H138 H 0.6822 0.1917 0.4814 0.074 Uiso 1 1 calc R U . . .
O124 O 1.0643(2) 0.8261(2) 0.7976(3) 0.0510(9) Uani 1 1 d . . . . .
H124 H 1.0200 0.7944 0.7769 0.077 Uiso 1 1 calc R U . . .
O73 O 0.9081(3) 0.6130(3) 0.4769(3) 0.0570(11) Uani 1 1 d . . . . .
H73 H 0.8886 0.6349 0.5201 0.086 Uiso 1 1 calc R U . . .
C86 C 0.6668(2) 0.3630(2) 0.2905(3) 0.0260(8) Uani 1 1 d . . . . .
O84 O 0.5725(3) 1.0733(2) 0.7084(3) 0.0560(10) Uani 1 1 d . . . . .
O52 O 0.8492(2) 0.8717(3) 0.4705(3) 0.0640(12) Uani 1 1 d . . . . .
H52 H 0.8697 0.9217 0.5008 0.096 Uiso 1 1 calc R U . . .
C111 C 0.4524(2) 0.3504(2) 0.2048(2) 0.0213(7) Uani 1 1 d . . . . .
C85 C 0.6535(2) 0.3344(2) 0.3445(2) 0.0231(8) Uani 1 1 d . . . . .
C14 C 0.7085(2) 0.6324(2) 0.4357(2) 0.0228(8) Uani 1 1 d . . . . .
C81 C 0.6825(3) 0.9506(2) 0.6933(3) 0.0270(8) Uani 1 1 d . . . . .
C37 C 0.2272(3) 0.1680(2) 0.1488(2) 0.0258(8) Uani 1 1 d . . . . .
C121 C 0.9178(2) 0.8248(2) 0.6882(3) 0.0247(8) Uani 1 1 d . . . . .
C49 C 0.6799(2) 0.8353(2) 0.4700(3) 0.0254(8) Uani 1 1 d . . . . .
C91 C 0.6038(2) 0.3756(2) 0.4063(2) 0.0210(7) Uani 1 1 d . . . . .
C100 C 0.5496(2) 0.0857(2) 0.1540(2) 0.0251(8) Uani 1 1 d . . . . .
C90 C 0.6877(3) 0.2648(2) 0.3388(3) 0.0284(9) Uani 1 1 d . . . . .
H90 H 0.6784 0.2452 0.3751 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6538(3) 0.4375(3) 0.8281(3) 0.0278(8) Uani 1 1 d . . . . .
C105 C 0.4378(2) 0.3363(2) 0.1190(3) 0.0248(8) Uani 1 1 d . . . . .
C36 C 0.2678(3) 0.0285(3) 0.0605(3) 0.0274(8) Uani 1 1 d . . . . .
C101 C 0.4950(2) 0.1464(2) 0.2852(2) 0.0231(8) Uani 1 1 d . . . . .
C24 C 0.6600(2) 0.4467(2) 0.7556(2) 0.0237(8) Uani 1 1 d . . . . .
C8 C 0.7130(2) 0.6250(2) 0.3549(3) 0.0246(8) Uani 1 1 d . . . . .
C135 C 0.7646(2) 0.3235(2) 0.5877(3) 0.0272(8) Uani 1 1 d . . . . .
C13 C 0.6449(3) 0.5905(2) 0.2874(3) 0.0248(8) Uani 1 1 d . . . . .
C110 C 0.4065(3) 0.2574(2) 0.0490(3) 0.0260(8) Uani 1 1 d . . . . .
C75 C 0.7028(3) 1.0398(3) 0.7553(3) 0.0338(10) Uani 1 1 d . . . . .
C43 C 0.7062(3) 0.8451(3) 0.4041(3) 0.0309(9) Uani 1 1 d . . . . .
C115 C 0.9901(2) 0.8882(3) 0.7252(3) 0.0283(9) Uani 1 1 d . . . . .
C95 C 0.5492(2) 0.0938(2) 0.2323(3) 0.0255(8) Uani 1 1 d . . . . .
O62 O 0.9797(3) 0.4631(3) 0.7987(4) 0.0766(15) Uani 1 1 d . . . . .
H62 H 0.9320 0.4749 0.7958 0.115 Uiso 1 1 calc R U . . .
C99 C 0.6004(3) 0.0346(3) 0.1049(3) 0.0311(9) Uani 1 1 d . . . . .
H99 H 0.6000 0.0279 0.0512 0.037 Uiso 1 1 calc R U . . .
C109 C 0.3904(3) 0.2478(3) -0.0315(3) 0.0320(9) Uani 1 1 d . . . . .
H109 H 0.3674 0.1953 -0.0791 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2073(3) 0.0782(2) 0.0913(3) 0.0261(8) Uani 1 1 d . . . . .
O28 O 0.5321(3) 0.3361(3) 0.7562(3) 0.0645(11) Uani 1 1 d . . . . .
H28 H 0.5342 0.3476 0.7185 0.097 Uiso 1 1 calc R U . . .
C53 C 1.0116(3) 0.6052(3) 0.8352(3) 0.0316(9) Uani 1 1 d . . . . .
C70 C 0.8550(2) 0.5366(3) 0.5672(3) 0.0273(8) Uani 1 1 d . . . . .
C59 C 0.9302(2) 0.6073(3) 0.7915(3) 0.0271(8) Uani 1 1 d . . . . .
C64 C 0.8837(3) 0.4927(3) 0.4894(3) 0.0329(10) Uani 1 1 d . . . . .
C96 C 0.6013(3) 0.0526(3) 0.2614(3) 0.0313(9) Uani 1 1 d . . . . .
H96 H 0.6015 0.0581 0.3146 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6480(3) 0.5897(3) 0.2129(3) 0.0330(9) Uani 1 1 d . . . . .
C48 C 0.6480(3) 0.8346(3) 0.3352(3) 0.0401(11) Uani 1 1 d . . . . .
H48 H 0.5921 0.8221 0.3319 0.048 Uiso 1 1 calc R U . . .
C89 C 0.7346(3) 0.2245(3) 0.2811(3) 0.0346(10) Uani 1 1 d . . . . .
H89 H 0.7581 0.1777 0.2779 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5900(3) 0.3848(3) 0.8237(3) 0.0302(9) Uani 1 1 d . . . . .
C87 C 0.7140(3) 0.3218(3) 0.2320(3) 0.0337(10) Uani 1 1 d . . . . .
H87 H 0.7234 0.3407 0.1952 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1269(3) 0.0413(3) 0.0690(3) 0.0366(10) Uani 1 1 d . . . . .
H32 H 0.0860 0.0747 0.0903 0.044 Uiso 1 1 calc R U . . .
C98 C 0.6507(3) -0.0056(3) 0.1344(3) 0.0352(10) Uani 1 1 d . . . . .
H98 H 0.6848 -0.0405 0.1004 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7136(3) 0.4814(3) 0.9030(3) 0.0381(10) Uani 1 1 d . . . . .
H19 H 0.7573 0.5168 0.9065 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7846(3) 0.6575(3) 0.3461(3) 0.0338(10) Uani 1 1 d . . . . .
C106 C 0.4558(3) 0.4020(3) 0.1065(3) 0.0317(9) Uani 1 1 d . . . . .
H106 H 0.4781 0.4550 0.1537 0.038 Uiso 1 1 calc R U . . .
C88 C 0.7472(3) 0.2533(3) 0.2275(3) 0.0378(10) Uani 1 1 d . . . . .
H88 H 0.7791 0.2253 0.1873 0.045 Uiso 1 1 calc R U . . .
C120 C 1.0584(3) 0.8861(3) 0.7777(3) 0.0335(10) Uani 1 1 d . . . . .
C10 C 0.7878(3) 0.6543(3) 0.2720(3) 0.0392(11) Uani 1 1 d . . . . .
C22 C 0.5869(3) 0.3782(3) 0.8941(3) 0.0411(11) Uani 1 1 d . . . . .
C129 C 0.8193(3) 0.2611(3) 0.5510(3) 0.0388(11) Uani 1 1 d . . . . .
C107 C 0.4418(3) 0.3911(3) 0.0271(3) 0.0399(11) Uani 1 1 d . . . . .
H107 H 0.4552 0.4361 0.0193 0.048 Uiso 1 1 calc R U . . .
C58 C 1.0720(3) 0.6733(3) 0.8714(3) 0.0335(9) Uani 1 1 d . . . . .
H58 H 1.0585 0.7230 0.8730 0.040 Uiso 1 1 calc R U . . .
C69 C 0.9071(3) 0.5318(3) 0.4484(3) 0.0399(11) Uani 1 1 d . . . . .
C126 C 0.4224(3) 0.8957(3) 0.4755(3) 0.0353(10) Uani 1 1 d D . . . .
C97 C 0.6530(3) 0.0033(3) 0.2126(3) 0.0378(10) Uani 1 1 d . . . . .
H97 H 0.6895 -0.0238 0.2328 0.045 Uiso 1 1 calc R U . . .
C134 C 0.7885(3) 0.1804(3) 0.4862(3) 0.0435(12) Uani 1 1 d . . . . .
C11 C 0.7198(3) 0.6218(3) 0.2063(3) 0.0388(11) Uani 1 1 d . . . . .
C128 C 0.3961(3) 0.8262(3) 0.4006(3) 0.0440(12) Uani 1 1 d D . . . .
H12A H 0.3384 0.8251 0.3793 0.066 Uiso 1 1 calc R U . . .
H12B H 0.4033 0.7778 0.4072 0.066 Uiso 1 1 calc R U . . .
H12C H 0.4275 0.8249 0.3609 0.066 Uiso 1 1 calc R U . . .
C80 C 0.7788(3) 1.0697(3) 0.8098(3) 0.0440(12) Uani 1 1 d . . . . .
H80 H 0.8166 1.0323 0.8076 0.053 Uiso 1 1 calc R U . . .
C54 C 1.0323(3) 0.5323(3) 0.8331(4) 0.0468(13) Uani 1 1 d . . . . .
C57 C 1.1501(3) 0.6700(3) 0.9046(4) 0.0445(12) Uani 1 1 d . . . . .
C35 C 0.2454(3) -0.0567(3) 0.0065(3) 0.0333(9) Uani 1 1 d . . . . .
H35 H 0.2854 -0.0911 -0.0157 0.040 Uiso 1 1 calc R U . . .
C33 C 0.1064(3) -0.0434(3) 0.0162(3) 0.0441(12) Uani 1 1 d . . . . .
H33 H 0.0518 -0.0684 0.0016 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1658(3) -0.0908(3) -0.0147(3) 0.0412(11) Uani 1 1 d . . . . .
H34 H 0.1516 -0.1488 -0.0519 0.049 Uiso 1 1 calc R U . . .
C108 C 0.4078(3) 0.3140(3) -0.0418(3) 0.0389(11) Uani 1 1 d . . . . .
H108 H 0.3965 0.3068 -0.0966 0.047 Uiso 1 1 calc R U . . .
C116 C 0.9885(3) 0.9539(3) 0.7090(4) 0.0454(12) Uani 1 1 d . . . . .
H116 H 0.9421 0.9560 0.6733 0.054 Uiso 1 1 calc R U . . .
C44 C 0.7888(3) 0.8635(3) 0.4085(4) 0.0446(12) Uani 1 1 d . . . . .
C76 C 0.6475(4) 1.0954(3) 0.7583(3) 0.0426(12) Uani 1 1 d . . . . .
C65 C 0.8873(3) 0.4073(3) 0.4553(3) 0.0447(12) Uani 1 1 d . . . . .
H65 H 0.8701 0.3806 0.4829 0.054 Uiso 1 1 calc R U . . .
C21 C 0.6456(4) 0.4218(4) 0.9663(3) 0.0488(13) Uani 1 1 d . . . . .
H21 H 0.6426 0.4166 1.0137 0.059 Uiso 1 1 calc R U . . .
C119 C 1.1248(3) 0.9479(3) 0.8126(4) 0.0477(13) Uani 1 1 d . . . . .
C47 C 0.6709(4) 0.8423(4) 0.2721(3) 0.0538(15) Uani 1 1 d . . . . .
H47 H 0.6311 0.8356 0.2257 0.065 Uiso 1 1 calc R U . . .
C141 C 0.5978(3) 0.2099(4) 0.9889(4) 0.0531(14) Uani 1 1 d . . . . .
C68 C 0.9335(3) 0.4840(4) 0.3736(4) 0.0545(15) Uani 1 1 d . . . . .
H68 H 0.9492 0.5090 0.3439 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7091(4) 0.4732(4) 0.9715(3) 0.0523(14) Uani 1 1 d . . . . .
C66 C 0.9151(3) 0.3618(4) 0.3835(4) 0.0541(15) Uani 1 1 d . . . . .
H66 H 0.9191 0.3046 0.3621 0.065 Uiso 1 1 calc R U . . .
C127 C 0.3823(4) 0.9705(3) 0.4939(4) 0.0516(14) Uani 1 1 d D . . . .
H12D H 0.4219 1.0150 0.5028 0.077 Uiso 1 1 calc R U . . .
H12E H 0.3610 0.9885 0.5447 0.077 Uiso 1 1 calc R U . . .
H12F H 0.3374 0.9576 0.4464 0.077 Uiso 1 1 calc R U . . .
C67 C 0.9367(4) 0.4008(4) 0.3434(3) 0.0574(16) Uani 1 1 d . . . . .
H67 H 0.9546 0.3693 0.2927 0.069 Uiso 1 1 calc R U . . .
C118 C 1.1217(3) 1.0124(4) 0.7967(4) 0.0560(15) Uani 1 1 d . . . . .
C117 C 1.0542(3) 1.0158(4) 0.7448(5) 0.0570(16) Uani 1 1 d . . . . .
C79 C 0.8000(4) 1.1536(3) 0.8673(4) 0.0606(17) Uani 1 1 d . . . . .
H79 H 0.8520 1.1738 0.9045 0.073 Uiso 1 1 calc R U . . .
C45 C 0.8108(4) 0.8706(4) 0.3437(5) 0.0646(18) Uani 1 1 d . . . . .
H45 H 0.8665 0.8831 0.3458 0.078 Uiso 1 1 calc R U . . .
C56 C 1.1698(3) 0.5980(4) 0.9004(5) 0.0614(17) Uani 1 1 d . . . . .
C142 C 0.5528(4) 0.1270(4) 0.9371(5) 0.0654(17) Uani 1 1 d . . . . .
H14A H 0.5176 0.1227 0.8871 0.098 Uiso 1 1 calc R U . . .
H14B H 0.5195 0.1162 0.9694 0.098 Uiso 1 1 calc R U . . .
H14C H 0.5911 0.0863 0.9197 0.098 Uiso 1 1 calc R U . . .
C77 C 0.6706(5) 1.1796(3) 0.8166(4) 0.0577(16) Uani 1 1 d . . . . .
C130 C 0.9045(4) 0.2836(4) 0.5815(5) 0.0628(17) Uani 1 1 d . . . . .
H130 H 0.9257 0.3381 0.6264 0.075 Uiso 1 1 calc R U . . .
C55 C 1.1126(4) 0.5293(4) 0.8650(5) 0.0663(19) Uani 1 1 d . . . . .
H55 H 1.1278 0.4797 0.8624 0.080 Uiso 1 1 calc R U . . .
C46 C 0.7520(5) 0.8596(4) 0.2768(4) 0.069(2) Uani 1 1 d . . . . .
H46 H 0.7677 0.8642 0.2329 0.083 Uiso 1 1 calc R U . . .
C78 C 0.7446(5) 1.2078(4) 0.8701(4) 0.069(2) Uani 1 1 d . . . . .
C133 C 0.8433(5) 0.1240(4) 0.4521(5) 0.081(2) Uani 1 1 d . . . . .
H133 H 0.8234 0.0690 0.4076 0.097 Uiso 1 1 calc R U . . .
C131 C 0.9570(4) 0.2274(5) 0.5468(6) 0.092(3) Uani 1 1 d . . . . .
H131 H 1.0141 0.2434 0.5669 0.110 Uiso 1 1 calc R U . . .
C132 C 0.9266(5) 0.1484(6) 0.4834(6) 0.096(3) Uani 1 1 d . . . . .
H132 H 0.9631 0.1096 0.4603 0.116 Uiso 1 1 calc R U . . .
H10 H 0.836(4) 0.679(4) 0.271(4) 0.048(16) Uiso 1 1 d . . . . .
H12 H 0.601(3) 0.564(3) 0.167(3) 0.031(12) Uiso 1 1 d . . . . .
H84 H 0.561(4) 1.014(5) 0.671(5) 0.07(2) Uiso 1 1 d . . . . .
H9 H 0.832(3) 0.681(3) 0.392(3) 0.037(13) Uiso 1 1 d . . . . .
H22 H 0.546(5) 0.342(5) 0.888(5) 0.08(2) Uiso 1 1 d . . . . .
H11 H 0.728(3) 0.622(3) 0.157(4) 0.044(15) Uiso 1 1 d . . . . .
H57 H 1.192(4) 0.724(4) 0.937(4) 0.062(18) Uiso 1 1 d . . . . .
H20 H 0.757(5) 0.505(5) 1.024(5) 0.09(2) Uiso 1 1 d . . . . .
H56 H 1.230(4) 0.593(4) 0.914(4) 0.07(2) Uiso 1 1 d . . . . .
H117 H 1.044(4) 1.065(4) 0.738(4) 0.061(18) Uiso 1 1 d . . . . .
H77 H 0.633(5) 1.212(5) 0.817(5) 0.07(2) Uiso 1 1 d . . . . .
H78 H 0.757(4) 1.265(5) 0.908(4) 0.07(2) Uiso 1 1 d . . . . .
H119 H 1.169(5) 0.950(5) 0.860(5) 0.08(2) Uiso 1 1 d . . . . .
H118 H 1.168(4) 1.062(4) 0.833(4) 0.065(19) Uiso 1 1 d . . . . .
N2 N 0.3987(3) 0.3813(3) 0.3958(3) 0.0341(9) Uani 1 1 d . . . . .
N3 N 0.6331(4) 0.2745(4) 1.0288(4) 0.0731(16) Uani 1 1 d . . . . .
H2A H 0.442(5) 0.411(5) 0.426(5) 0.07(2) Uiso 1 1 d . . . . .
H2B H 0.399(6) 0.348(7) 0.356(7) 0.11(4) Uiso 1 1 d . . . . .
H2C H 0.391(7) 0.377(7) 0.431(8) 0.13(4) Uiso 1 1 d . . . . .
H2D H 0.362(9) 0.403(9) 0.384(10) 0.18(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O17 1.858(3) . ?
Ti1 O94 1.859(3) . ?
Ti1 O41 1.927(3) . ?
Ti1 O113 1.962(3) . ?
Ti1 O1 2.026(3) . ?
Ti1 O93 2.067(3) . ?
Ti2 O41 1.737(3) . ?
Ti2 O74 1.925(3) . ?
Ti2 O30 1.930(3) 2_666 ?
Ti2 O92 1.967(3) 2_666 ?
Ti2 O26 2.053(3) 2_666 ?
Ti2 O137 2.221(3) 2_666 ?
Ti2 Ti6 3.3798(9) 2_666 ?
Ti3 O42 1.795(3) . ?
Ti3 O29 1.795(3) . ?
Ti3 O15 1.990(3) . ?
Ti3 O83 2.012(3) . ?
Ti3 O122 2.086(3) . ?
Ti3 O51 2.126(3) . ?
Ti3 Ti5 3.3483(10) . ?
Ti4 O104 1.846(3) . ?
Ti4 O114 1.863(3) . ?
Ti4 O40 1.875(3) . ?
Ti4 O39 2.012(3) . ?
Ti4 O103 2.046(3) . ?
Ti4 O112 2.067(3) . ?
Ti5 O74 1.739(3) . ?
Ti5 O42 1.844(3) . ?
Ti5 O102 1.978(3) 2_666 ?
Ti5 O50 2.041(3) . ?
Ti5 O125 2.089(3) . ?
Ti5 O82 2.143(3) . ?
Ti6 O30 1.735(3) . ?
Ti6 O63 1.869(3) . ?
Ti6 O72 1.995(3) . ?
Ti6 O25 2.012(3) . ?
Ti6 O136 2.038(3) . ?
Ti6 O61 2.144(3) . ?
Ti6 Ti7 3.3360(9) . ?
Ti6 Ti2 3.3798(9) 2_666 ?
Ti7 O63 1.771(3) . ?
Ti7 O29 1.819(3) . ?
Ti7 O38 1.977(3) 2_666 ?
Ti7 O71 2.040(3) . ?
Ti7 O60 2.064(3) . ?
Ti7 O123 2.124(3) . ?
O1 C14 1.268(5) . ?
O26 C24 1.268(5) . ?
O26 Ti2 2.053(3) 2_666 ?
O30 Ti2 1.930(3) 2_666 ?
O39 C37 1.266(5) . ?
O50 C49 1.261(5) . ?
O60 C59 1.261(5) . ?
O38 C37 1.270(5) . ?
O38 Ti7 1.977(3) 2_666 ?
O71 C70 1.276(5) . ?
O83 C81 1.274(5) . ?
O93 C91 1.274(5) . ?
O103 C101 1.266(5) . ?
O113 C111 1.276(5) . ?
O17 C13 1.345(5) . ?
O82 C81 1.266(5) . ?
O123 C121 1.278(5) . ?
O92 C91 1.271(5) . ?
O92 Ti2 1.967(3) 2_666 ?
O125 C126 1.251(5) . ?
O61 C59 1.272(5) . ?
O15 C14 1.274(5) . ?
O122 C121 1.260(5) . ?
O137 C135 1.262(5) . ?
O137 Ti2 2.221(3) 2_666 ?
O104 C100 1.343(5) . ?
O25 C24 1.269(5) . ?
O51 C49 1.278(5) . ?
O94 C86 1.333(5) . ?
O102 C101 1.268(5) . ?
O102 Ti5 1.978(3) 2_666 ?
O112 C111 1.267(5) . ?
O40 C36 1.341(5) . ?
O114 C110 1.332(5) . ?
O136 C135 1.273(5) . ?
O72 C70 1.263(5) . ?
O138 C134 1.340(6) . ?
O138 H138 0.8400 . ?
O124 C120 1.348(6) . ?
O124 H124 0.8400 . ?
O73 C69 1.338(7) . ?
O73 H73 0.8400 . ?
C86 C87 1.394(6) . ?
C86 C85 1.404(6) . ?
O84 C76 1.346(7) . ?
O84 H84 0.96(8) . ?
O52 C44 1.342(7) . ?
O52 H52 0.8400 . ?
C111 C105 1.466(6) . ?
C85 C90 1.402(6) . ?
C85 C91 1.462(5) . ?
C14 C8 1.467(6) . ?
C81 C75 1.471(6) . ?
C37 C31 1.467(5) . ?
C121 C115 1.477(5) . ?
C49 C43 1.472(6) . ?
C100 C99 1.396(6) . ?
C100 C95 1.401(6) . ?
C90 C89 1.378(6) . ?
C90 H90 0.9500 . ?
C18 C23 1.405(6) . ?
C18 C19 1.405(6) . ?
C18 C24 1.473(6) . ?
C105 C106 1.396(6) . ?
C105 C110 1.407(6) . ?
C36 C35 1.396(6) . ?
C36 C31 1.404(6) . ?
C101 C95 1.483(6) . ?
C8 C13 1.405(6) . ?
C8 C9 1.410(6) . ?
C135 C129 1.475(6) . ?
C13 C12 1.398(6) . ?
C110 C109 1.401(6) . ?
C75 C80 1.389(7) . ?
C75 C76 1.404(7) . ?
C43 C48 1.398(7) . ?
C43 C44 1.405(7) . ?
C115 C120 1.391(6) . ?
C115 C116 1.404(7) . ?
C95 C96 1.393(6) . ?
O62 C54 1.339(6) . ?
O62 H62 0.8400 . ?
C99 C98 1.367(7) . ?
C99 H99 0.9500 . ?
C109 C108 1.376(7) . ?
C109 H109 0.9500 . ?
C31 C32 1.397(6) . ?
O28 C23 1.325(6) . ?
O28 H28 0.8400 . ?
C53 C58 1.398(6) . ?
C53 C54 1.401(7) . ?
C53 C59 1.479(6) . ?
C70 C64 1.458(6) . ?
C64 C69 1.389(7) . ?
C64 C65 1.406(7) . ?
C96 C97 1.394(6) . ?
C96 H96 0.9500 . ?
C12 C11 1.389(7) . ?
C12 H12 0.96(5) . ?
C48 C47 1.378(7) . ?
C48 H48 0.9500 . ?
C89 C88 1.396(7) . ?
C89 H89 0.9500 . ?
C23 C22 1.394(7) . ?
C87 C88 1.383(7) . ?
C87 H87 0.9500 . ?
C32 C33 1.383(7) . ?
C32 H32 0.9500 . ?
C98 C97 1.384(7) . ?
C98 H98 0.9500 . ?
C19 C20 1.380(7) . ?
C19 H19 0.9500 . ?
C9 C10 1.372(7) . ?
C9 H9 0.96(6) . ?
C106 C107 1.373(6) . ?
C106 H106 0.9500 . ?
C88 H88 0.9500 . ?
C120 C119 1.394(6) . ?
C10 C11 1.386(7) . ?
C10 H10 0.93(6) . ?
C22 C21 1.366(8) . ?
C22 H22 0.89(8) . ?
C129 C134 1.397(7) . ?
C129 C130 1.417(8) . ?
C107 C108 1.391(7) . ?
C107 H107 0.9500 . ?
C58 C57 1.369(7) . ?
C58 H58 0.9500 . ?
C69 C68 1.404(7) . ?
C126 C128 1.343(6) . ?
C126 C127 1.481(6) . ?
C97 H97 0.9500 . ?
C134 C133 1.405(8) . ?
C11 H11 0.95(6) . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C80 C79 1.384(7) . ?
C80 H80 0.9500 . ?
C54 C55 1.393(8) . ?
C57 C56 1.365(8) . ?
C57 H57 1.05(7) . ?
C35 C34 1.371(7) . ?
C35 H35 0.9500 . ?
C33 C34 1.369(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C108 H108 0.9500 . ?
C116 C117 1.385(7) . ?
C116 H116 0.9500 . ?
C44 C45 1.397(8) . ?
C76 C77 1.395(7) . ?
C65 C66 1.368(7) . ?
C65 H65 0.9500 . ?
C21 C20 1.377(8) . ?
C21 H21 0.9500 . ?
C119 C118 1.378(8) . ?
C119 H119 1.04(8) . ?
C47 C46 1.373(10) . ?
C47 H47 0.9500 . ?
C141 N3 1.133(8) . ?
C141 C142 1.454(9) . ?
C68 C67 1.377(9) . ?
C68 H68 0.9500 . ?
C20 H20 1.04(8) . ?
C66 C67 1.360(9) . ?
C66 H66 0.9500 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C67 H67 0.9500 . ?
C118 C117 1.384(9) . ?
C118 H118 1.04(7) . ?
C117 H117 1.01(7) . ?
C79 C78 1.387(10) . ?
C79 H79 0.9500 . ?
C45 C46 1.374(11) . ?
C45 H45 0.9500 . ?
C56 C55 1.375(9) . ?
C56 H56 1.01(7) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C77 C78 1.354(10) . ?
C77 H77 0.89(7) . ?
C130 C131 1.375(9) . ?
C130 H130 0.9500 . ?
C55 H55 0.9500 . ?
C46 H46 0.9500 . ?
C78 H78 0.94(7) . ?
C133 C132 1.391(12) . ?
C133 H133 0.9500 . ?
C131 C132 1.368(12) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
N2 H2A 0.83(8) . ?
N2 H2B 0.70(11) . ?
N2 H2C 0.74(13) . ?
N2 H2D 0.80(16) . ?

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
O17 Ti1 O94 91.85(12) . . ?
O17 Ti1 O41 100.83(12) . . ?
O94 Ti1 O41 167.27(12) . . ?
O17 Ti1 O113 95.45(12) . . ?
O94 Ti1 O113 91.76(13) . . ?
O41 Ti1 O113 88.12(12) . . ?
O17 Ti1 O1 85.62(12) . . ?
O94 Ti1 O1 93.19(12) . . ?
O41 Ti1 O1 86.79(11) . . ?
O113 Ti1 O1 174.90(12) . . ?
O17 Ti1 O93 170.03(12) . . ?
O94 Ti1 O93 83.51(11) . . ?
O41 Ti1 O93 83.80(11) . . ?
O113 Ti1 O93 93.51(12) . . ?
O1 Ti1 O93 85.83(11) . . ?
O41 Ti2 O74 98.68(12) . . ?
O41 Ti2 O30 96.76(12) . 2_666 ?
O74 Ti2 O30 164.28(12) . 2_666 ?
O41 Ti2 O92 100.61(12) . 2_666 ?
O74 Ti2 O92 91.07(11) . 2_666 ?
O30 Ti2 O92 89.02(12) 2_666 2_666 ?
O41 Ti2 O26 93.66(12) . 2_666 ?
O74 Ti2 O26 88.00(11) . 2_666 ?
O30 Ti2 O26 88.04(11) 2_666 2_666 ?
O92 Ti2 O26 165.67(12) 2_666 2_666 ?
O41 Ti2 O137 176.27(12) . 2_666 ?
O74 Ti2 O137 81.42(11) . 2_666 ?
O30 Ti2 O137 82.98(11) 2_666 2_666 ?
O92 Ti2 O137 83.12(12) 2_666 2_666 ?
O26 Ti2 O137 82.61(11) 2_666 2_666 ?
O41 Ti2 Ti6 108.40(9) . 2_666 ?
O74 Ti2 Ti6 145.55(8) . 2_666 ?
O30 Ti2 Ti6 21.51(8) 2_666 2_666 ?
O92 Ti2 Ti6 104.07(8) 2_666 2_666 ?
O26 Ti2 Ti6 69.77(8) 2_666 2_666 ?
O137 Ti2 Ti6 70.19(7) 2_666 2_666 ?
O42 Ti3 O29 98.20(12) . . ?
O42 Ti3 O15 94.31(12) . . ?
O29 Ti3 O15 95.22(13) . . ?
O42 Ti3 O83 94.21(12) . . ?
O29 Ti3 O83 98.39(12) . . ?
O15 Ti3 O83 162.73(13) . . ?
O42 Ti3 O122 171.33(12) . . ?
O29 Ti3 O122 90.33(12) . . ?
O15 Ti3 O122 86.45(12) . . ?
O83 Ti3 O122 82.92(12) . . ?
O42 Ti3 O51 89.81(12) . . ?
O29 Ti3 O51 171.64(12) . . ?
O15 Ti3 O51 81.70(12) . . ?
O83 Ti3 O51 83.33(12) . . ?
O122 Ti3 O51 81.75(11) . . ?
O42 Ti3 Ti5 23.37(8) . . ?
O29 Ti3 Ti5 117.56(9) . . ?
O15 Ti3 Ti5 104.17(9) . . ?
O83 Ti3 Ti5 78.79(9) . . ?
O122 Ti3 Ti5 148.42(8) . . ?
O51 Ti3 Ti5 70.79(8) . . ?
O104 Ti4 O114 96.00(13) . . ?
O104 Ti4 O40 93.00(13) . . ?
O114 Ti4 O40 98.21(13) . . ?
O104 Ti4 O39 170.20(13) . . ?
O114 Ti4 O39 93.72(13) . . ?
O40 Ti4 O39 84.38(12) . . ?
O104 Ti4 O103 85.37(12) . . ?
O114 Ti4 O103 163.91(12) . . ?
O40 Ti4 O103 97.73(12) . . ?
O39 Ti4 O103 85.63(12) . . ?
O104 Ti4 O112 99.45(12) . . ?
O114 Ti4 O112 84.29(11) . . ?
O40 Ti4 O112 166.99(12) . . ?
O39 Ti4 O112 82.72(11) . . ?
O103 Ti4 O112 79.67(11) . . ?
O74 Ti5 O42 100.96(12) . . ?
O74 Ti5 O102 95.91(12) . 2_666 ?
O42 Ti5 O102 98.42(12) . 2_666 ?
O74 Ti5 O50 96.42(12) . . ?
O42 Ti5 O50 89.07(12) . . ?
O102 Ti5 O50 164.09(12) 2_666 . ?
O74 Ti5 O125 94.43(12) . . ?
O42 Ti5 O125 163.41(12) . . ?
O102 Ti5 O125 86.01(12) 2_666 . ?
O50 Ti5 O125 83.05(12) . . ?
O74 Ti5 O82 171.26(12) . . ?
O42 Ti5 O82 87.63(12) . . ?
O102 Ti5 O82 81.08(12) 2_666 . ?
O50 Ti5 O82 85.24(12) . . ?
O125 Ti5 O82 77.22(11) . . ?
O74 Ti5 Ti3 120.08(9) . . ?
O42 Ti5 Ti3 22.71(8) . . ?
O102 Ti5 Ti3 106.51(9) 2_666 . ?
O50 Ti5 Ti3 75.65(8) . . ?
O125 Ti5 Ti3 140.81(9) . . ?
O82 Ti5 Ti3 68.65(8) . . ?
O30 Ti6 O63 97.09(12) . . ?
O30 Ti6 O72 95.38(14) . . ?
O63 Ti6 O72 91.19(12) . . ?
O30 Ti6 O25 94.67(12) . . ?
O63 Ti6 O25 100.08(12) . . ?
O72 Ti6 O25 163.86(13) . . ?
O30 Ti6 O136 95.11(12) . . ?
O63 Ti6 O136 166.31(12) . . ?
O72 Ti6 O136 81.48(13) . . ?
O25 Ti6 O136 85.06(13) . . ?
O30 Ti6 O61 176.79(12) . . ?
O63 Ti6 O61 86.11(12) . . ?
O72 Ti6 O61 84.88(13) . . ?
O25 Ti6 O61 84.40(12) . . ?
O136 Ti6 O61 81.76(12) . . ?
O30 Ti6 Ti7 109.16(9) . . ?
O63 Ti6 Ti7 22.91(8) . . ?
O72 Ti6 Ti7 71.10(9) . . ?
O25 Ti6 Ti7 117.11(9) . . ?
O136 Ti6 Ti7 144.53(9) . . ?
O61 Ti6 Ti7 73.96(8) . . ?
O30 Ti6 Ti2 24.08(9) . 2_666 ?
O63 Ti6 Ti2 115.83(9) . 2_666 ?
O72 Ti6 Ti2 108.64(10) . 2_666 ?
O25 Ti6 Ti2 76.87(8) . 2_666 ?
O136 Ti6 Ti2 77.61(9) . 2_666 ?
O61 Ti6 Ti2 153.11(8) . 2_666 ?
Ti7 Ti6 Ti2 131.92(3) . 2_666 ?
O63 Ti7 O29 98.04(13) . . ?
O63 Ti7 O38 102.79(13) . 2_666 ?
O29 Ti7 O38 90.88(12) . 2_666 ?
O63 Ti7 O71 93.73(12) . . ?
O29 Ti7 O71 93.38(12) . . ?
O38 Ti7 O71 162.19(12) 2_666 . ?
O63 Ti7 O60 91.11(12) . . ?
O29 Ti7 O60 170.26(12) . . ?
O38 Ti7 O60 83.83(12) 2_666 . ?
O71 Ti7 O60 89.31(12) . . ?
O63 Ti7 O123 170.93(13) . . ?
O29 Ti7 O123 88.24(12) . . ?
O38 Ti7 O123 83.56(12) 2_666 . ?
O71 Ti7 O123 79.31(12) . . ?
O60 Ti7 O123 83.06(11) . . ?
O63 Ti7 Ti6 24.27(9) . . ?
O29 Ti7 Ti6 114.51(9) . . ?
O38 Ti7 Ti6 118.14(9) 2_666 . ?
O71 Ti7 Ti6 75.51(8) . . ?
O60 Ti7 Ti6 75.22(8) . . ?
O123 Ti7 Ti6 146.66(9) . . ?
C14 O1 Ti1 128.2(3) . . ?
C24 O26 Ti2 138.1(3) . 2_666 ?
Ti3 O29 Ti7 145.09(17) . . ?
Ti6 O30 Ti2 134.41(15) . 2_666 ?
C37 O39 Ti4 133.9(3) . . ?
Ti2 O41 Ti1 148.10(16) . . ?
Ti3 O42 Ti5 133.92(15) . . ?
C49 O50 Ti5 130.4(3) . . ?
C59 O60 Ti7 133.4(3) . . ?
Ti7 O63 Ti6 132.82(16) . . ?
C37 O38 Ti7 125.4(3) . 2_666 ?
C70 O71 Ti7 129.6(3) . . ?
Ti5 O74 Ti2 148.44(16) . . ?
C81 O83 Ti3 127.0(3) . . ?
C91 O93 Ti1 131.8(2) . . ?
C101 O103 Ti4 131.3(3) . . ?
C111 O113 Ti1 138.2(3) . . ?
C13 O17 Ti1 127.3(3) . . ?
C81 O82 Ti5 136.7(3) . . ?
C121 O123 Ti7 133.0(3) . . ?
C91 O92 Ti2 137.8(2) . 2_666 ?
C126 O125 Ti5 135.5(3) . . ?
C59 O61 Ti6 130.2(3) . . ?
C14 O15 Ti3 130.6(3) . . ?
C121 O122 Ti3 132.2(3) . . ?
C135 O137 Ti2 133.6(3) . 2_666 ?
C100 O104 Ti4 133.0(3) . . ?
C24 O25 Ti6 127.9(3) . . ?
C49 O51 Ti3 130.2(3) . . ?
C86 O94 Ti1 138.1(3) . . ?
C101 O102 Ti5 142.6(3) . 2_666 ?
C111 O112 Ti4 132.0(2) . . ?
C36 O40 Ti4 135.7(3) . . ?
C110 O114 Ti4 137.0(3) . . ?
C135 O136 Ti6 127.3(3) . . ?
C70 O72 Ti6 137.2(3) . . ?
C134 O138 H138 109.5 . . ?
C120 O124 H124 109.5 . . ?
C69 O73 H73 109.5 . . ?
O94 C86 C87 118.6(4) . . ?
O94 C86 C85 122.0(4) . . ?
C87 C86 C85 119.5(4) . . ?
C76 O84 H84 111(4) . . ?
C44 O52 H52 109.5 . . ?
O112 C111 O113 119.1(4) . . ?
O112 C111 C105 122.3(3) . . ?
O113 C111 C105 118.6(3) . . ?
C90 C85 C86 119.7(4) . . ?
C90 C85 C91 119.3(4) . . ?
C86 C85 C91 121.0(4) . . ?
O1 C14 O15 120.6(4) . . ?
O1 C14 C8 121.6(3) . . ?
O15 C14 C8 117.8(3) . . ?
O82 C81 O83 123.3(4) . . ?
O82 C81 C75 117.5(4) . . ?
O83 C81 C75 119.2(4) . . ?
O39 C37 O38 121.0(4) . . ?
O39 C37 C31 121.1(4) . . ?
O38 C37 C31 117.9(4) . . ?
O122 C121 O123 124.1(4) . . ?
O122 C121 C115 119.3(4) . . ?
O123 C121 C115 116.6(4) . . ?
O50 C49 O51 123.3(4) . . ?
O50 C49 C43 118.7(4) . . ?
O51 C49 C43 118.0(4) . . ?
O92 C91 O93 119.6(3) . . ?
O92 C91 C85 118.0(3) . . ?
O93 C91 C85 122.4(3) . . ?
O104 C100 C99 118.3(4) . . ?
O104 C100 C95 122.0(4) . . ?
C99 C100 C95 119.7(4) . . ?
C89 C90 C85 120.7(4) . . ?
C89 C90 H90 119.7 . . ?
C85 C90 H90 119.7 . . ?
C23 C18 C19 119.1(4) . . ?
C23 C18 C24 121.4(4) . . ?
C19 C18 C24 119.5(4) . . ?
C106 C105 C110 119.4(4) . . ?
C106 C105 C111 119.5(4) . . ?
C110 C105 C111 121.1(4) . . ?
O40 C36 C35 119.0(4) . . ?
O40 C36 C31 122.3(4) . . ?
C35 C36 C31 118.7(4) . . ?
O103 C101 O102 121.5(4) . . ?
O103 C101 C95 121.4(3) . . ?
O102 C101 C95 117.1(4) . . ?
O26 C24 O25 123.9(4) . . ?
O26 C24 C18 117.7(3) . . ?
O25 C24 C18 118.4(3) . . ?
C13 C8 C9 119.2(4) . . ?
C13 C8 C14 120.7(3) . . ?
C9 C8 C14 120.0(4) . . ?
O137 C135 O136 123.3(4) . . ?
O137 C135 C129 118.8(4) . . ?
O136 C135 C129 117.9(4) . . ?
O17 C13 C12 119.4(4) . . ?
O17 C13 C8 120.5(3) . . ?
C12 C13 C8 120.1(4) . . ?
O114 C110 C109 118.7(4) . . ?
O114 C110 C105 122.3(4) . . ?
C109 C110 C105 119.0(4) . . ?
C80 C75 C76 119.5(4) . . ?
C80 C75 C81 119.6(4) . . ?
C76 C75 C81 120.9(4) . . ?
C48 C43 C44 119.3(4) . . ?
C48 C43 C49 119.5(4) . . ?
C44 C43 C49 121.2(4) . . ?
C120 C115 C116 119.1(4) . . ?
C120 C115 C121 121.9(4) . . ?
C116 C115 C121 118.9(4) . . ?
C96 C95 C100 119.5(4) . . ?
C96 C95 C101 119.5(4) . . ?
C100 C95 C101 121.0(4) . . ?
C54 O62 H62 109.5 . . ?
C98 C99 C100 119.9(4) . . ?
C98 C99 H99 120.1 . . ?
C100 C99 H99 120.1 . . ?
C108 C109 C110 120.2(4) . . ?
C108 C109 H109 119.9 . . ?
C110 C109 H109 119.9 . . ?
C32 C31 C36 119.5(4) . . ?
C32 C31 C37 119.2(4) . . ?
C36 C31 C37 121.3(4) . . ?
C23 O28 H28 109.5 . . ?
C58 C53 C54 118.7(4) . . ?
C58 C53 C59 120.2(4) . . ?
C54 C53 C59 120.8(4) . . ?
O72 C70 O71 122.0(4) . . ?
O72 C70 C64 117.9(4) . . ?
O71 C70 C64 120.0(4) . . ?
O60 C59 O61 124.6(4) . . ?
O60 C59 C53 117.6(4) . . ?
O61 C59 C53 117.7(4) . . ?
C69 C64 C65 119.4(4) . . ?
C69 C64 C70 122.7(4) . . ?
C65 C64 C70 117.8(4) . . ?
C95 C96 C97 120.2(4) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12 123(3) . . ?
C13 C12 H12 118(3) . . ?
C47 C48 C43 120.8(5) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C90 C89 C88 119.2(4) . . ?
C90 C89 H89 120.4 . . ?
C88 C89 H89 120.4 . . ?
O28 C23 C22 114.8(4) . . ?
O28 C23 C18 125.9(4) . . ?
C22 C23 C18 119.2(4) . . ?
C88 C87 C86 119.9(4) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C99 C98 C97 121.5(4) . . ?
C99 C98 H98 119.3 . . ?
C97 C98 H98 119.3 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 120(3) . . ?
C8 C9 H9 120(3) . . ?
C107 C106 C105 120.9(4) . . ?
C107 C106 H106 119.5 . . ?
C105 C106 H106 119.5 . . ?
C87 C88 C89 121.2(4) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 H88 119.4 . . ?
O124 C120 C115 122.9(4) . . ?
O124 C120 C119 117.0(4) . . ?
C115 C120 C119 120.1(4) . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 116(4) . . ?
C11 C10 H10 124(4) . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 H22 123(5) . . ?
C23 C22 H22 116(5) . . ?
C134 C129 C130 119.3(5) . . ?
C134 C129 C135 121.2(4) . . ?
C130 C129 C135 119.5(5) . . ?
C106 C107 C108 119.6(4) . . ?
C106 C107 H107 120.2 . . ?
C108 C107 H107 120.2 . . ?
C57 C58 C53 121.5(4) . . ?
C57 C58 H58 119.3 . . ?
C53 C58 H58 119.3 . . ?
O73 C69 C64 124.0(4) . . ?
O73 C69 C68 117.6(5) . . ?
C64 C69 C68 118.3(5) . . ?
O125 C126 C128 121.6(4) . . ?
O125 C126 C127 119.3(4) . . ?
C128 C126 C127 119.0(5) . . ?
C98 C97 C96 119.3(4) . . ?
C98 C97 H97 120.4 . . ?
C96 C97 H97 120.4 . . ?
O138 C134 C129 123.2(4) . . ?
O138 C134 C133 118.0(5) . . ?
C129 C134 C133 118.8(6) . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 114(3) . . ?
C12 C11 H11 125(3) . . ?
C126 C128 H12A 109.5 . . ?
C126 C128 H12B 109.5 . . ?
H12A C128 H12B 109.5 . . ?
C126 C128 H12C 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C79 C80 C75 120.6(5) . . ?
C79 C80 H80 119.7 . . ?
C75 C80 H80 119.7 . . ?
O62 C54 C55 117.2(5) . . ?
O62 C54 C53 123.6(5) . . ?
C55 C54 C53 119.1(5) . . ?
C56 C57 C58 119.2(5) . . ?
C56 C57 H57 121(4) . . ?
C58 C57 H57 119(4) . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C34 C33 C32 119.1(4) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 121.7(4) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C109 C108 C107 120.8(4) . . ?
C109 C108 H108 119.6 . . ?
C107 C108 H108 119.6 . . ?
C117 C116 C115 120.5(5) . . ?
C117 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
O52 C44 C45 117.3(5) . . ?
O52 C44 C43 123.6(4) . . ?
C45 C44 C43 119.1(6) . . ?
O84 C76 C77 116.9(5) . . ?
O84 C76 C75 124.5(4) . . ?
C77 C76 C75 118.6(5) . . ?
C66 C65 C64 121.6(6) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C118 C119 C120 119.9(5) . . ?
C118 C119 H119 122(4) . . ?
C120 C119 H119 116(4) . . ?
C46 C47 C48 119.3(6) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
N3 C141 C142 179.4(7) . . ?
C67 C68 C69 119.9(6) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20 124(4) . . ?
C19 C20 H20 116(5) . . ?
C67 C66 C65 118.2(6) . . ?
C67 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
C126 C127 H12D 109.5 . . ?
C126 C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C126 C127 H12F 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C66 C67 C68 122.5(5) . . ?
C66 C67 H67 118.7 . . ?
C68 C67 H67 118.7 . . ?
C119 C118 C117 120.9(5) . . ?
C119 C118 H118 117(4) . . ?
C117 C118 H118 122(4) . . ?
C118 C117 C116 119.5(5) . . ?
C118 C117 H117 125(4) . . ?
C116 C117 H117 115(4) . . ?
C80 C79 C78 119.3(6) . . ?
C80 C79 H79 120.3 . . ?
C78 C79 H79 120.3 . . ?
C46 C45 C44 120.0(6) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C57 C56 C55 121.4(5) . . ?
C57 C56 H56 117(4) . . ?
C55 C56 H56 120(4) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C78 C77 C76 121.2(6) . . ?
C78 C77 H77 124(5) . . ?
C76 C77 H77 115(5) . . ?
C131 C130 C129 120.8(6) . . ?
C131 C130 H130 119.6 . . ?
C129 C130 H130 119.6 . . ?
C56 C55 C54 120.2(5) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C47 C46 C45 121.6(5) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C77 C78 C79 120.7(5) . . ?
C77 C78 H78 118(4) . . ?
C79 C78 H78 121(4) . . ?
C132 C133 C134 120.2(7) . . ?
C132 C133 H133 119.9 . . ?
C134 C133 H133 119.9 . . ?
C132 C131 C130 119.7(7) . . ?
C132 C131 H131 120.2 . . ?
C130 C131 H131 120.2 . . ?
C131 C132 C133 121.2(6) . . ?
C131 C132 H132 119.4 . . ?
C133 C132 H132 119.4 . . ?
H2A N2 H2B 119(9) . . ?
H2A N2 H2C 90(9) . . ?
H2B N2 H2C 125(10) . . ?
H2A N2 H2D 118(10) . . ?
H2B N2 H2D 101(10) . . ?
H2C N2 H2D 106(10) . . ?

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
O42 Ti3 O29 Ti7 158.6(3) . . . . ?
O15 Ti3 O29 Ti7 63.4(3) . . . . ?
O83 Ti3 O29 Ti7 -105.9(3) . . . . ?
O122 Ti3 O29 Ti7 -23.0(3) . . . . ?
Ti5 Ti3 O29 Ti7 172.4(2) . . . . ?
O63 Ti7 O29 Ti3 -149.0(3) . . . . ?
O38 Ti7 O29 Ti3 108.0(3) 2_666 . . . ?
O71 Ti7 O29 Ti3 -54.7(3) . . . . ?
O123 Ti7 O29 Ti3 24.4(3) . . . . ?
Ti6 Ti7 O29 Ti3 -130.3(2) . . . . ?
O63 Ti6 O30 Ti2 -142.9(2) . . . 2_666 ?
O72 Ti6 O30 Ti2 125.2(2) . . . 2_666 ?
O25 Ti6 O30 Ti2 -42.2(2) . . . 2_666 ?
O136 Ti6 O30 Ti2 43.3(2) . . . 2_666 ?
Ti7 Ti6 O30 Ti2 -162.98(18) . . . 2_666 ?
O74 Ti2 O41 Ti1 -80.6(3) . . . . ?
O30 Ti2 O41 Ti1 96.3(3) 2_666 . . . ?
O92 Ti2 O41 Ti1 -173.4(3) 2_666 . . . ?
O26 Ti2 O41 Ti1 7.9(3) 2_666 . . . ?
Ti6 Ti2 O41 Ti1 77.8(3) 2_666 . . . ?
O29 Ti3 O42 Ti5 147.7(2) . . . . ?
O15 Ti3 O42 Ti5 -116.4(2) . . . . ?
O83 Ti3 O42 Ti5 48.6(2) . . . . ?
O51 Ti3 O42 Ti5 -34.7(2) . . . . ?
O74 Ti5 O42 Ti3 149.3(2) . . . . ?
O102 Ti5 O42 Ti3 -113.0(2) 2_666 . . . ?
O50 Ti5 O42 Ti3 52.9(2) . . . . ?
O125 Ti5 O42 Ti3 -8.5(6) . . . . ?
O82 Ti5 O42 Ti3 -32.4(2) . . . . ?
O29 Ti7 O63 Ti6 134.9(2) . . . . ?
O38 Ti7 O63 Ti6 -132.3(2) 2_666 . . . ?
O71 Ti7 O63 Ti6 41.0(2) . . . . ?
O60 Ti7 O63 Ti6 -48.4(2) . . . . ?
O30 Ti6 O63 Ti7 -123.7(2) . . . . ?
O72 Ti6 O63 Ti7 -28.2(2) . . . . ?
O25 Ti6 O63 Ti7 140.2(2) . . . . ?
O136 Ti6 O63 Ti7 29.1(7) . . . . ?
O61 Ti6 O63 Ti7 56.6(2) . . . . ?
Ti2 Ti6 O63 Ti7 -139.60(17) 2_666 . . . ?
O42 Ti5 O74 Ti2 49.0(3) . . . . ?
O102 Ti5 O74 Ti2 -50.8(3) 2_666 . . . ?
O50 Ti5 O74 Ti2 139.3(3) . . . . ?
O125 Ti5 O74 Ti2 -137.2(3) . . . . ?
Ti3 Ti5 O74 Ti2 62.2(3) . . . . ?
O94 Ti1 O17 C13 -50.6(3) . . . . ?
O41 Ti1 O17 C13 128.4(3) . . . . ?
O113 Ti1 O17 C13 -142.5(3) . . . . ?
O1 Ti1 O17 C13 42.5(3) . . . . ?
O114 Ti4 O104 C100 -169.5(3) . . . . ?
O40 Ti4 O104 C100 -70.9(3) . . . . ?
O103 Ti4 O104 C100 26.6(3) . . . . ?
O112 Ti4 O104 C100 105.3(3) . . . . ?
O17 Ti1 O94 C86 178.8(4) . . . . ?
O41 Ti1 O94 C86 3.6(8) . . . . ?
O113 Ti1 O94 C86 -85.7(4) . . . . ?
O1 Ti1 O94 C86 93.1(4) . . . . ?
O93 Ti1 O94 C86 7.7(4) . . . . ?
O104 Ti4 O40 C36 -179.9(4) . . . . ?
O114 Ti4 O40 C36 -83.4(4) . . . . ?
O39 Ti4 O40 C36 9.5(4) . . . . ?
O103 Ti4 O40 C36 94.3(4) . . . . ?
O112 Ti4 O40 C36 16.8(8) . . . . ?
O104 Ti4 O114 C110 -91.2(4) . . . . ?
O40 Ti4 O114 C110 174.9(4) . . . . ?
O39 Ti4 O114 C110 90.1(4) . . . . ?
O103 Ti4 O114 C110 2.9(8) . . . . ?
O112 Ti4 O114 C110 7.8(4) . . . . ?
Ti1 O94 C86 C87 175.4(3) . . . . ?
Ti1 O94 C86 C85 -3.7(6) . . . . ?
Ti4 O112 C111 O113 169.4(3) . . . . ?
Ti4 O112 C111 C105 -8.6(5) . . . . ?
Ti1 O113 C111 O112 80.0(5) . . . . ?
Ti1 O113 C111 C105 -102.0(4) . . . . ?
O94 C86 C85 C90 179.1(4) . . . . ?
C87 C86 C85 C90 0.0(6) . . . . ?
O94 C86 C85 C91 -0.5(6) . . . . ?
C87 C86 C85 C91 -179.6(4) . . . . ?
Ti1 O1 C14 O15 171.7(3) . . . . ?
Ti1 O1 C14 C8 -7.6(5) . . . . ?
Ti3 O15 C14 O1 -59.6(5) . . . . ?
Ti3 O15 C14 C8 119.6(3) . . . . ?
Ti5 O82 C81 O83 9.9(7) . . . . ?
Ti5 O82 C81 C75 -170.2(3) . . . . ?
Ti3 O83 C81 O82 18.1(6) . . . . ?
Ti3 O83 C81 C75 -161.9(3) . . . . ?
Ti4 O39 C37 O38 -168.7(3) . . . . ?
Ti4 O39 C37 C31 12.5(6) . . . . ?
Ti7 O38 C37 O39 -35.6(5) 2_666 . . . ?
Ti7 O38 C37 C31 143.1(3) 2_666 . . . ?
Ti3 O122 C121 O123 26.6(6) . . . . ?
Ti3 O122 C121 C115 -153.2(3) . . . . ?
Ti7 O123 C121 O122 -23.3(6) . . . . ?
Ti7 O123 C121 C115 156.5(3) . . . . ?
Ti5 O50 C49 O51 4.1(6) . . . . ?
Ti5 O50 C49 C43 -175.4(3) . . . . ?
Ti3 O51 C49 O50 30.8(6) . . . . ?
Ti3 O51 C49 C43 -149.6(3) . . . . ?
Ti2 O92 C91 O93 -46.1(6) 2_666 . . . ?
Ti2 O92 C91 C85 135.6(3) 2_666 . . . ?
Ti1 O93 C91 O92 -165.4(3) . . . . ?
Ti1 O93 C91 C85 12.9(5) . . . . ?
C90 C85 C91 O92 -5.7(5) . . . . ?
C86 C85 C91 O92 173.8(4) . . . . ?
C90 C85 C91 O93 176.0(4) . . . . ?
C86 C85 C91 O93 -4.5(6) . . . . ?
Ti4 O104 C100 C99 153.3(3) . . . . ?
Ti4 O104 C100 C95 -27.7(5) . . . . ?
C86 C85 C90 C89 0.3(6) . . . . ?
C91 C85 C90 C89 179.9(4) . . . . ?
O112 C111 C105 C106 -171.0(4) . . . . ?
O113 C111 C105 C106 11.0(6) . . . . ?
O112 C111 C105 C110 8.4(6) . . . . ?
O113 C111 C105 C110 -169.6(4) . . . . ?
Ti4 O40 C36 C35 174.5(3) . . . . ?
Ti4 O40 C36 C31 -5.7(6) . . . . ?
Ti4 O103 C101 O102 172.8(3) . . . . ?
Ti4 O103 C101 C95 -7.2(5) . . . . ?
Ti5 O102 C101 O103 30.6(6) 2_666 . . . ?
Ti5 O102 C101 C95 -149.5(3) 2_666 . . . ?
Ti2 O26 C24 O25 2.5(7) 2_666 . . . ?
Ti2 O26 C24 C18 -178.0(3) 2_666 . . . ?
Ti6 O25 C24 O26 -21.3(6) . . . . ?
Ti6 O25 C24 C18 159.2(3) . . . . ?
C23 C18 C24 O26 -6.1(6) . . . . ?
C19 C18 C24 O26 172.9(4) . . . . ?
C23 C18 C24 O25 173.5(4) . . . . ?
C19 C18 C24 O25 -7.5(6) . . . . ?
O1 C14 C8 C13 25.0(6) . . . . ?
O15 C14 C8 C13 -154.2(4) . . . . ?
O1 C14 C8 C9 -158.9(4) . . . . ?
O15 C14 C8 C9 21.8(6) . . . . ?
Ti2 O137 C135 O136 16.4(6) 2_666 . . . ?
Ti2 O137 C135 C129 -164.3(3) 2_666 . . . ?
Ti6 O136 C135 O137 -37.3(6) . . . . ?
Ti6 O136 C135 C129 143.4(3) . . . . ?
Ti1 O17 C13 C12 143.5(3) . . . . ?
Ti1 O17 C13 C8 -38.2(5) . . . . ?
C9 C8 C13 O17 -179.3(4) . . . . ?
C14 C8 C13 O17 -3.3(6) . . . . ?
C9 C8 C13 C12 -1.0(6) . . . . ?
C14 C8 C13 C12 175.0(4) . . . . ?
Ti4 O114 C110 C109 173.1(3) . . . . ?
Ti4 O114 C110 C105 -9.2(7) . . . . ?
C106 C105 C110 O114 179.1(4) . . . . ?
C111 C105 C110 O114 -0.4(6) . . . . ?
C106 C105 C110 C109 -3.2(6) . . . . ?
C111 C105 C110 C109 177.4(4) . . . . ?
O82 C81 C75 C80 -172.3(4) . . . . ?
O83 C81 C75 C80 7.6(6) . . . . ?
O82 C81 C75 C76 5.5(6) . . . . ?
O83 C81 C75 C76 -174.6(4) . . . . ?
O50 C49 C43 C48 -3.0(6) . . . . ?
O51 C49 C43 C48 177.5(4) . . . . ?
O50 C49 C43 C44 178.0(4) . . . . ?
O51 C49 C43 C44 -1.5(6) . . . . ?
O122 C121 C115 C120 -175.4(4) . . . . ?
O123 C121 C115 C120 4.8(6) . . . . ?
O122 C121 C115 C116 6.7(6) . . . . ?
O123 C121 C115 C116 -173.1(4) . . . . ?
O104 C100 C95 C96 -177.1(4) . . . . ?
C99 C100 C95 C96 1.8(6) . . . . ?
O104 C100 C95 C101 2.1(6) . . . . ?
C99 C100 C95 C101 -178.9(4) . . . . ?
O103 C101 C95 C96 -167.2(4) . . . . ?
O102 C101 C95 C96 12.8(5) . . . . ?
O103 C101 C95 C100 13.5(6) . . . . ?
O102 C101 C95 C100 -166.4(4) . . . . ?
O104 C100 C99 C98 177.5(4) . . . . ?
C95 C100 C99 C98 -1.5(6) . . . . ?
O114 C110 C109 C108 -179.8(4) . . . . ?
C105 C110 C109 C108 2.4(7) . . . . ?
O40 C36 C31 C32 -178.5(4) . . . . ?
C35 C36 C31 C32 1.4(6) . . . . ?
O40 C36 C31 C37 -0.4(6) . . . . ?
C35 C36 C31 C37 179.5(4) . . . . ?
O39 C37 C31 C32 174.9(4) . . . . ?
O38 C37 C31 C32 -3.8(6) . . . . ?
O39 C37 C31 C36 -3.2(6) . . . . ?
O38 C37 C31 C36 178.1(4) . . . . ?
Ti6 O72 C70 O71 22.3(7) . . . . ?
Ti6 O72 C70 C64 -158.6(3) . . . . ?
Ti7 O71 C70 O72 3.8(6) . . . . ?
Ti7 O71 C70 C64 -175.2(3) . . . . ?
Ti7 O60 C59 O61 0.6(7) . . . . ?
Ti7 O60 C59 C53 177.7(3) . . . . ?
Ti6 O61 C59 O60 17.3(6) . . . . ?
Ti6 O61 C59 C53 -159.8(3) . . . . ?
C58 C53 C59 O60 12.0(6) . . . . ?
C54 C53 C59 O60 -160.8(5) . . . . ?
C58 C53 C59 O61 -170.6(4) . . . . ?
C54 C53 C59 O61 16.5(7) . . . . ?
O72 C70 C64 C69 177.6(4) . . . . ?
O71 C70 C64 C69 -3.2(6) . . . . ?
O72 C70 C64 C65 -2.3(6) . . . . ?
O71 C70 C64 C65 176.8(4) . . . . ?
C100 C95 C96 C97 -0.4(6) . . . . ?
C101 C95 C96 C97 -179.6(4) . . . . ?
O17 C13 C12 C11 179.7(4) . . . . ?
C8 C13 C12 C11 1.4(7) . . . . ?
C44 C43 C48 C47 -0.1(7) . . . . ?
C49 C43 C48 C47 -179.1(4) . . . . ?
C85 C90 C89 C88 -0.6(7) . . . . ?
C19 C18 C23 O28 -175.9(5) . . . . ?
C24 C18 C23 O28 3.1(7) . . . . ?
C19 C18 C23 C22 0.9(7) . . . . ?
C24 C18 C23 C22 179.9(4) . . . . ?
O94 C86 C87 C88 -179.1(4) . . . . ?
C85 C86 C87 C88 0.0(7) . . . . ?
C36 C31 C32 C33 -0.6(7) . . . . ?
C37 C31 C32 C33 -178.8(4) . . . . ?
C100 C99 C98 C97 -0.4(7) . . . . ?
C23 C18 C19 C20 -0.6(7) . . . . ?
C24 C18 C19 C20 -179.7(5) . . . . ?
C13 C8 C9 C10 -0.8(7) . . . . ?
C14 C8 C9 C10 -176.9(4) . . . . ?
C110 C105 C106 C107 1.4(7) . . . . ?
C111 C105 C106 C107 -179.1(4) . . . . ?
C86 C87 C88 C89 -0.3(7) . . . . ?
C90 C89 C88 C87 0.6(7) . . . . ?
C116 C115 C120 O124 178.8(5) . . . . ?
C121 C115 C120 O124 0.9(7) . . . . ?
C116 C115 C120 C119 -0.9(7) . . . . ?
C121 C115 C120 C119 -178.8(5) . . . . ?
C8 C9 C10 C11 2.2(7) . . . . ?
O28 C23 C22 C21 176.6(5) . . . . ?
C18 C23 C22 C21 -0.6(7) . . . . ?
O137 C135 C129 C134 -4.6(7) . . . . ?
O136 C135 C129 C134 174.7(5) . . . . ?
O137 C135 C129 C130 174.7(5) . . . . ?
O136 C135 C129 C130 -6.0(7) . . . . ?
C105 C106 C107 C108 1.2(8) . . . . ?
C54 C53 C58 C57 -0.2(8) . . . . ?
C59 C53 C58 C57 -173.2(5) . . . . ?
C65 C64 C69 O73 -178.0(5) . . . . ?
C70 C64 C69 O73 2.1(7) . . . . ?
C65 C64 C69 C68 0.2(7) . . . . ?
C70 C64 C69 C68 -179.8(4) . . . . ?
Ti5 O125 C126 C128 -7.6(7) . . . . ?
Ti5 O125 C126 C127 170.8(4) . . . . ?
C99 C98 C97 C96 1.8(7) . . . . ?
C95 C96 C97 C98 -1.4(7) . . . . ?
C130 C129 C134 O138 178.9(6) . . . . ?
C135 C129 C134 O138 -1.8(8) . . . . ?
C130 C129 C134 C133 -0.9(9) . . . . ?
C135 C129 C134 C133 178.4(6) . . . . ?
C9 C10 C11 C12 -1.9(8) . . . . ?
C13 C12 C11 C10 0.0(7) . . . . ?
C76 C75 C80 C79 0.6(8) . . . . ?
C81 C75 C80 C79 178.4(5) . . . . ?
C58 C53 C54 O62 -178.8(6) . . . . ?
C59 C53 C54 O62 -5.9(9) . . . . ?
C58 C53 C54 C55 -1.6(9) . . . . ?
C59 C53 C54 C55 171.4(6) . . . . ?
C53 C58 C57 C56 1.7(9) . . . . ?
O40 C36 C35 C34 179.0(4) . . . . ?
C31 C36 C35 C34 -0.9(7) . . . . ?
C31 C32 C33 C34 -0.7(8) . . . . ?
C32 C33 C34 C35 1.2(8) . . . . ?
C36 C35 C34 C33 -0.4(8) . . . . ?
C110 C109 C108 C107 0.2(8) . . . . ?
C106 C107 C108 C109 -2.0(8) . . . . ?
C120 C115 C116 C117 0.1(8) . . . . ?
C121 C115 C116 C117 178.0(5) . . . . ?
C48 C43 C44 O52 -177.6(5) . . . . ?
C49 C43 C44 O52 1.4(8) . . . . ?
C48 C43 C44 C45 -0.2(7) . . . . ?
C49 C43 C44 C45 178.8(5) . . . . ?
C80 C75 C76 O84 179.9(5) . . . . ?
C81 C75 C76 O84 2.1(8) . . . . ?
C80 C75 C76 C77 -0.3(8) . . . . ?
C81 C75 C76 C77 -178.1(5) . . . . ?
C69 C64 C65 C66 1.4(8) . . . . ?
C70 C64 C65 C66 -178.6(5) . . . . ?
C23 C22 C21 C20 0.0(9) . . . . ?
O124 C120 C119 C118 -178.1(6) . . . . ?
C115 C120 C119 C118 1.6(9) . . . . ?
C43 C48 C47 C46 0.6(8) . . . . ?
O73 C69 C68 C67 177.4(5) . . . . ?
C64 C69 C68 C67 -0.8(8) . . . . ?
C22 C21 C20 C19 0.3(9) . . . . ?
C18 C19 C20 C21 0.0(9) . . . . ?
C64 C65 C66 C67 -2.3(8) . . . . ?
C65 C66 C67 C68 1.7(9) . . . . ?
C69 C68 C67 C66 -0.1(9) . . . . ?
C120 C119 C118 C117 -1.4(10) . . . . ?
C119 C118 C117 C116 0.6(11) . . . . ?
C115 C116 C117 C118 0.1(10) . . . . ?
C75 C80 C79 C78 -0.1(9) . . . . ?
O52 C44 C45 C46 177.5(6) . . . . ?
C43 C44 C45 C46 -0.1(9) . . . . ?
C58 C57 C56 C55 -1.4(11) . . . . ?
O84 C76 C77 C78 179.4(6) . . . . ?
C75 C76 C77 C78 -0.4(9) . . . . ?
C134 C129 C130 C131 1.2(10) . . . . ?
C135 C129 C130 C131 -178.1(7) . . . . ?
C57 C56 C55 C54 -0.4(12) . . . . ?
O62 C54 C55 C56 179.3(7) . . . . ?
C53 C54 C55 C56 1.9(11) . . . . ?
C48 C47 C46 C45 -0.8(10) . . . . ?
C44 C45 C46 C47 0.6(10) . . . . ?
C76 C77 C78 C79 1.0(11) . . . . ?
C80 C79 C78 C77 -0.7(11) . . . . ?
O138 C134 C133 C132 -179.1(8) . . . . ?
C129 C134 C133 C132 0.6(12) . . . . ?
C129 C130 C131 C132 -1.3(14) . . . . ?
C130 C131 C132 C133 1.0(16) . . . . ?
C134 C133 C132 C131 -0.7(15) . . . . ?

_refine_diff_density_max         2.299
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.100




