#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:58:02 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573158.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573158
loop_
_publ_author_name
'Wang, Dexin'
'Liu, Yanshu'
'Zhang, Guanyun'
'Chu, Menghui'
'Gao, Fangfang'
'Chen, Guanjie'
'Wang, Guo'
'Tung, Chen-Ho'
'Wang, Yifeng'
_publ_section_title
;
 Guest modulating the photoactivity of a titanium-oxide cage.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              19952
_journal_page_last               19961
_journal_paper_doi               10.1039/d4sc04983g
_journal_volume                  15
_journal_year                    2024
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-12-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-09 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                119.575(2)
_cell_angle_beta                 100.0970(10)
_cell_angle_gamma                91.7900(10)
_cell_formula_units_Z            1
_cell_length_a                   16.9180(3)
_cell_length_b                   18.7743(3)
_cell_length_c                   18.7972(3)
_cell_measurement_reflns_used    58483
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.608
_cell_measurement_theta_min      2.732
_cell_volume                     5063.55(18)
_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)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  CCDC
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_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
_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_crystal_colour            'clear reddish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_refine_diff_density_max         1.921
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.107
_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_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0479
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16859
_reflns_number_total             20017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04983g3.cif
_cod_data_source_block           lys-20221013-14_auto
_cod_depositor_comments
'Adding full bibliography for 1573158--1573159.cif.'
_cod_original_cell_volume        5063.54(17)
_cod_database_code               1573158
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   76.608
_shelx_estimated_absorpt_t_min   2.732
_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)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .
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'
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_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_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) . . . . ?
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'
