#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:47:36 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705102.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_7705102
loop_
_publ_author_name
'Santoro, Orlando'
'Elsegood, Mark R. J.'
'Bedwell, Elizabeth V.'
'Pryce, Jake A.'
'Redshaw, Carl'
_publ_section_title
;
 INSIGHTS into the structures adopted by titanocalix[6 and 8]arenes and
 their use in the ring opening polymerization of cyclic esters.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11978
_journal_page_last               11996
_journal_paper_doi               10.1039/d0dt02130j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C180 H214 F20 N2 Na O16 Ti8 3-, C177 H209.5 F20 N0.5 Na O16 Ti8 3-, 6(Na +), 15.5(C2 H3 N)'
_chemical_formula_sum            'C388 H470 F40 N18 Na8 O32 Ti16'
_chemical_formula_weight         7608.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-08 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.9496(8)
_cell_angle_beta                 99.4528(9)
_cell_angle_gamma                97.6499(9)
_cell_formula_units_Z            2
_cell_length_a                   20.3323(2)
_cell_length_b                   28.7880(3)
_cell_length_c                   36.5201(3)
_cell_measurement_reflns_used    66250
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.79
_cell_measurement_theta_min      2.28
_cell_volume                     20673.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11
goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            340686
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         2.230
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    3.207
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019) 
Numerical absorption correction based on gaussian integration over 
 a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             7960
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4870
_refine_ls_number_reflns         75256
_refine_ls_number_restraints     2321
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0986
_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)+(0.2030P)²+14.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2816
_refine_ls_wR_factor_ref         0.3205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                47212
_reflns_number_total             75256
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02130j2.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 7705091--7705102.cif.'
_cod_database_code               7705102
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.427
_shelx_estimated_absorpt_t_max   0.953
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.11182(5) 0.25621(4) 0.11088(3) 0.0563(2) Uani 1 1 d . . . . .
Ti2 Ti 0.30334(5) 0.28529(3) 0.11694(3) 0.0487(2) Uani 1 1 d . . . . .
Ti3 Ti 0.31948(5) 0.15613(3) 0.13694(3) 0.0483(2) Uani 1 1 d . . . . .
Ti4 Ti 0.12374(5) 0.13156(4) 0.13517(3) 0.0602(3) Uani 1 1 d . . . . .
Ti5 Ti 0.32529(5) 0.33057(3) 0.22363(3) 0.0529(2) Uani 1 1 d . . . . .
Ti6 Ti 0.48043(5) 0.32956(3) 0.17670(3) 0.0511(2) Uani 1 1 d . . . . .
Ti7 Ti 0.49981(5) 0.20337(3) 0.19077(3) 0.0518(2) Uani 1 1 d . . . . .
Ti8 Ti 0.34823(5) 0.20186(3) 0.24446(3) 0.0523(2) Uani 1 1 d . . . . .
O1 O 0.02655(19) 0.24473(15) 0.11527(12) 0.0632(10) Uani 1 1 d . . . . .
O2 O 0.10599(19) 0.30463(13) 0.08358(11) 0.0576(9) Uani 1 1 d . . . . .
O3 O 0.28815(18) 0.34060(13) 0.10242(10) 0.0539(9) Uani 1 1 d . . . . .
O4 O 0.31459(18) 0.25931(13) 0.07223(11) 0.0545(9) Uani 1 1 d . . . . .
O5 O 0.32147(19) 0.14611(12) 0.08764(10) 0.0525(8) Uani 1 1 d . . . . .
O6 O 0.32181(19) 0.09667(12) 0.14434(11) 0.0554(9) Uani 1 1 d . . . . .
O7 O 0.1331(2) 0.07094(13) 0.14110(12) 0.0612(10) Uani 1 1 d . . . . .
O8 O 0.0380(2) 0.12947(14) 0.14157(13) 0.0665(11) Uani 1 1 d . . . . .
O9 O 0.3550(2) 0.34519(13) 0.27354(11) 0.0606(9) Uani 1 1 d . . . . .
O10 O 0.31905(19) 0.39011(13) 0.21513(11) 0.0580(9) Uani 1 1 d . . . . .
O11 O 0.48311(19) 0.39049(13) 0.17063(12) 0.0598(9) Uani 1 1 d . . . . .
O12 O 0.52868(18) 0.31498(12) 0.14212(11) 0.0545(9) Uani 1 1 d . . . . .
O13 O 0.54080(18) 0.20698(12) 0.15069(11) 0.0538(9) Uani 1 1 d . . . . .
O14 O 0.51663(19) 0.14627(13) 0.19927(12) 0.0593(9) Uani 1 1 d . . . . .
O15 O 0.35105(19) 0.14190(13) 0.25642(10) 0.0553(9) Uani 1 1 d . . . . .
O16 O 0.3883(2) 0.23277(13) 0.28974(11) 0.0612(9) Uani 1 1 d . . . . .
F1 F 0.14208(18) 0.29502(12) 0.15834(10) 0.0705(9) Uani 1 1 d . . . . .
F2 F 0.0988(2) 0.20713(14) 0.06258(12) 0.0827(10) Uani 1 1 d . . . . .
F3 F 0.10632(18) 0.12423(12) 0.08217(10) 0.0692(9) Uani 1 1 d . . . . .
F4 F 0.1587(2) 0.15122(14) 0.19206(12) 0.0858(11) Uani 1 1 d . . . . .
F5 F 0.2284(2) 0.31172(15) 0.22568(13) 0.0914(12) Uani 1 1 d . . . . .
F6 F 0.55575(19) 0.33468(14) 0.22125(11) 0.0794(10) Uani 1 1 d . . . . .
F7 F 0.56791(16) 0.24279(12) 0.22676(10) 0.0654(8) Uani 1 1 d . . . . .
F8 F 0.25873(17) 0.20041(12) 0.25011(10) 0.0686(9) Uani 1 1 d . . . . .
F9 F 0.20879(14) 0.25963(10) 0.10691(9) 0.0542(7) Uani 1 1 d . . . . .
F10 F 0.31658(14) 0.22497(10) 0.13624(8) 0.0526(7) Uani 1 1 d . . . . .
F11 F 0.22114(14) 0.14625(10) 0.12955(9) 0.0543(7) Uani 1 1 d . . . . .
F12 F 0.13209(16) 0.20134(11) 0.13619(10) 0.0645(8) Uani 1 1 d . . . . .
F13 F 0.29270(14) 0.30793(10) 0.16900(8) 0.0513(7) Uani 1 1 d . . . . .
F14 F 0.39808(14) 0.31004(10) 0.13766(9) 0.0533(7) Uani 1 1 d . . . . .
F15 F 0.41554(14) 0.17479(10) 0.15411(9) 0.0534(7) Uani 1 1 d . . . . .
F16 F 0.31154(15) 0.17429(10) 0.19146(8) 0.0523(7) Uani 1 1 d . . . . .
F17 F 0.41708(14) 0.33844(10) 0.21269(9) 0.0535(7) Uani 1 1 d . . . . .
F18 F 0.46301(15) 0.26351(10) 0.18427(9) 0.0553(7) Uani 1 1 d . . . . .
F19 F 0.43575(14) 0.20309(10) 0.22811(9) 0.0535(7) Uani 1 1 d . . . . .
F20 F 0.34077(16) 0.26417(11) 0.22553(9) 0.0586(7) Uani 1 1 d . . . . .
C1 C -0.0409(3) 0.2436(2) 0.11329(17) 0.0553(13) Uani 1 1 d . . . . .
C2 C -0.0720(3) 0.22307(19) 0.13987(17) 0.0554(13) Uani 1 1 d . . . . .
C3 C -0.1401(3) 0.2244(2) 0.13778(18) 0.0610(14) Uani 1 1 d . . . . .
H3 H -0.162222 0.211225 0.155999 0.073 Uiso 1 1 calc R U . . .
C4 C -0.1779(3) 0.2443(2) 0.10990(18) 0.0622(14) Uani 1 1 d . . . . .
C5 C -0.1445(3) 0.2634(2) 0.08359(18) 0.0613(14) Uani 1 1 d . . . . .
H5 H -0.169354 0.276970 0.064360 0.074 Uiso 1 1 calc R U . . .
C6 C -0.0761(3) 0.2634(2) 0.08445(17) 0.0578(13) Uani 1 1 d . . . . .
C7 C -0.2544(3) 0.2451(2) 0.1075(2) 0.0738(18) Uani 1 1 d . . . . .
C8 C -0.2782(4) 0.2331(3) 0.1431(2) 0.090(2) Uani 1 1 d . . . . .
H8A H -0.271537 0.200654 0.146456 0.134 Uiso 1 1 calc R U . . .
H8B H -0.326234 0.235581 0.140977 0.134 Uiso 1 1 calc R U . . .
H8C H -0.252201 0.255219 0.164664 0.134 Uiso 1 1 calc R U . . .
C9 C -0.2921(4) 0.2078(3) 0.0736(3) 0.095(2) Uani 1 1 d . . . . .
H9A H -0.272709 0.213199 0.051306 0.142 Uiso 1 1 calc R U . . .
H9B H -0.340043 0.210945 0.068811 0.142 Uiso 1 1 calc R U . . .
H9C H -0.287250 0.175923 0.079261 0.142 Uiso 1 1 calc R U . . .
C10 C -0.2718(4) 0.2940(3) 0.1010(3) 0.102(3) Uani 1 1 d . . . . .
H10A H -0.257598 0.302230 0.077873 0.153 Uiso 1 1 calc R U . . .
H10B H -0.248378 0.317741 0.122225 0.153 Uiso 1 1 calc R U . . .
H10C H -0.320685 0.293356 0.098587 0.153 Uiso 1 1 calc R U . . .
C11 C -0.0395(3) 0.2851(2) 0.05612(17) 0.0650(15) Uani 1 1 d . . . . .
H11A H -0.008195 0.263799 0.048362 0.078 Uiso 1 1 calc R U . . .
H11B H -0.073006 0.286829 0.033584 0.078 Uiso 1 1 calc R U . . .
C12 C 0.0711(3) 0.34162(19) 0.08250(16) 0.0531(12) Uani 1 1 d . . . . .
C13 C 0.0002(3) 0.3339(2) 0.07031(17) 0.0592(14) Uani 1 1 d . . . . .
C14 C -0.0316(3) 0.3739(2) 0.07169(19) 0.0681(17) Uani 1 1 d . . . . .
H14 H -0.079244 0.369333 0.063974 0.082 Uiso 1 1 calc R U . . .
C15 C 0.0007(3) 0.4190(2) 0.0833(2) 0.0724(18) Uani 1 1 d . . . . .
C16 C 0.0715(3) 0.4253(2) 0.09493(19) 0.0649(15) Uani 1 1 d . . . . .
H16 H 0.095521 0.456411 0.103557 0.078 Uiso 1 1 calc R U . . .
C17 C 0.1068(3) 0.3874(2) 0.09409(16) 0.0546(13) Uani 1 1 d . . . . .
C18 C -0.0393(11) 0.4599(8) 0.0793(6) 0.081(5) Uani 0.62(3) 1 d D U P A 1
C19 C -0.1140(10) 0.4452(10) 0.0746(7) 0.086(5) Uani 0.62(3) 1 d D U P A 1
H19A H -0.130051 0.422682 0.051429 0.130 Uiso 0.62(3) 1 calc R U P A 1
H19B H -0.124304 0.430081 0.096047 0.130 Uiso 0.62(3) 1 calc R U P A 1
H19C H -0.136556 0.473114 0.073141 0.130 Uiso 0.62(3) 1 calc R U P A 1
C20 C -0.0224(9) 0.4832(7) 0.0458(7) 0.091(5) Uani 0.62(3) 1 d D U P A 1
H20A H 0.026582 0.492725 0.049147 0.136 Uiso 0.62(3) 1 calc R U P A 1
H20B H -0.038143 0.460656 0.022683 0.136 Uiso 0.62(3) 1 calc R U P A 1
H20C H -0.044720 0.511229 0.044126 0.136 Uiso 0.62(3) 1 calc R U P A 1
C21 C -0.0166(9) 0.4944(6) 0.1151(7) 0.090(4) Uani 0.62(3) 1 d D U P A 1
H21A H 0.032303 0.504593 0.118758 0.136 Uiso 0.62(3) 1 calc R U P A 1
H21B H -0.039732 0.522036 0.113378 0.136 Uiso 0.62(3) 1 calc R U P A 1
H21C H -0.027479 0.479003 0.136284 0.136 Uiso 0.62(3) 1 calc R U P A 1
C18X C -0.0279(17) 0.4662(17) 0.0921(12) 0.085(6) Uani 0.38(3) 1 d D U P A 2
C19X C -0.1043(17) 0.4573(15) 0.0870(12) 0.086(7) Uani 0.38(3) 1 d D U P A 2
H19D H -0.118117 0.434148 0.102952 0.129 Uiso 0.38(3) 1 calc R U P A 2
H19E H -0.120511 0.487088 0.094164 0.129 Uiso 0.38(3) 1 calc R U P A 2
H19F H -0.123492 0.445027 0.060705 0.129 Uiso 0.38(3) 1 calc R U P A 2
C20X C -0.0055(15) 0.5022(12) 0.0676(12) 0.095(7) Uani 0.38(3) 1 d D U P A 2
H20D H 0.043873 0.507635 0.071096 0.143 Uiso 0.38(3) 1 calc R U P A 2
H20E H -0.024496 0.489965 0.041215 0.143 Uiso 0.38(3) 1 calc R U P A 2
H20F H -0.021514 0.532027 0.074674 0.143 Uiso 0.38(3) 1 calc R U P A 2
C21X C -0.0058(16) 0.4930(10) 0.1345(10) 0.092(6) Uani 0.38(3) 1 d D U P A 2
H21D H 0.043572 0.500547 0.140849 0.138 Uiso 0.38(3) 1 calc R U P A 2
H21E H -0.025214 0.522370 0.136886 0.138 Uiso 0.38(3) 1 calc R U P A 2
H21F H -0.022169 0.472470 0.151703 0.138 Uiso 0.38(3) 1 calc R U P A 2
C22 C 0.1824(3) 0.39447(19) 0.10641(16) 0.0530(12) Uani 1 1 d . . . . .
H22A H 0.196638 0.425179 0.123091 0.064 Uiso 1 1 calc R U . . .
H22B H 0.193915 0.369282 0.121421 0.064 Uiso 1 1 calc R U . . .
C23 C 0.2755(3) 0.36753(18) 0.07452(16) 0.0515(12) Uani 1 1 d . . . . .
C24 C 0.2228(3) 0.39396(18) 0.07533(16) 0.0532(12) Uani 1 1 d . . . . .
C25 C 0.2098(3) 0.42109(19) 0.04605(16) 0.0572(13) Uani 1 1 d . . . . .
H25 H 0.173113 0.438474 0.045472 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2483(3) 0.4235(2) 0.01795(16) 0.0584(14) Uani 1 1 d . . . . .
C27 C 0.3013(3) 0.39738(19) 0.01945(17) 0.0576(13) Uani 1 1 d . . . . .
H27 H 0.328535 0.398945 0.000722 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3162(3) 0.36929(19) 0.04684(16) 0.0546(13) Uani 1 1 d . . . . .
C29 C 0.2298(4) 0.4533(2) -0.0133(2) 0.0744(18) Uani 1 1 d . . . . .
C30 C 0.2349(6) 0.5040(3) 0.0030(3) 0.109(3) Uani 1 1 d . . . . .
H30A H 0.282081 0.516789 0.014051 0.163 Uiso 1 1 calc R U . . .
H30B H 0.207119 0.506444 0.022459 0.163 Uiso 1 1 calc R U . . .
H30C H 0.218961 0.522133 -0.016821 0.163 Uiso 1 1 calc R U . . .
C31 C 0.1582(4) 0.4325(3) -0.0339(2) 0.098(2) Uani 1 1 d . . . . .
H31A H 0.154374 0.398029 -0.039595 0.146 Uiso 1 1 calc R U . . .
H31B H 0.148630 0.445865 -0.057291 0.146 Uiso 1 1 calc R U . . .
H31C H 0.125711 0.440420 -0.017949 0.146 Uiso 1 1 calc R U . . .
C32 C 0.2759(5) 0.4495(3) -0.0427(2) 0.096(2) Uani 1 1 d . . . . .
H32A H 0.271773 0.416276 -0.053902 0.144 Uiso 1 1 calc R U . . .
H32B H 0.322802 0.461217 -0.030590 0.144 Uiso 1 1 calc R U . . .
H32C H 0.262301 0.468484 -0.062353 0.144 Uiso 1 1 calc R U . . .
C33 C 0.3725(3) 0.3399(2) 0.04491(18) 0.0587(14) Uani 1 1 d . . . . .
H33A H 0.391492 0.334430 0.070491 0.070 Uiso 1 1 calc R U . . .
H33B H 0.408976 0.357403 0.034738 0.070 Uiso 1 1 calc R U . . .
C34 C 0.3141(3) 0.25448(19) 0.03455(16) 0.0539(13) Uani 1 1 d . . . . .
C35 C 0.3465(3) 0.2924(2) 0.02006(17) 0.0584(14) Uani 1 1 d . . . . .
C36 C 0.3489(3) 0.2854(3) -0.01797(19) 0.0711(17) Uani 1 1 d . . . . .
H36 H 0.371147 0.310506 -0.028289 0.085 Uiso 1 1 calc R U . . .
C37 C 0.3202(4) 0.2434(3) -0.04182(18) 0.0716(17) Uani 1 1 d . . . . .
C38 C 0.2862(3) 0.2085(2) -0.02581(18) 0.0657(15) Uani 1 1 d . . . . .
H38 H 0.264614 0.179931 -0.041478 0.079 Uiso 1 1 calc R U . . .
C39 C 0.2820(3) 0.2131(2) 0.01218(16) 0.0551(13) Uani 1 1 d . . . . .
C40 C 0.3269(5) 0.2340(3) -0.0831(2) 0.099(3) Uani 1 1 d . . . . .
C41 C 0.3535(5) 0.2803(3) -0.0969(2) 0.103(3) Uani 1 1 d . . . . .
H41A H 0.325972 0.304569 -0.090759 0.154 Uiso 1 1 calc R U . . .
H41B H 0.350749 0.274372 -0.124180 0.154 Uiso 1 1 calc R U . . .
H41C H 0.400534 0.291204 -0.084679 0.154 Uiso 1 1 calc R U . . .
C42 C 0.2597(7) 0.2130(5) -0.1078(3) 0.150(5) Uani 1 1 d . . . . .
H42A H 0.224657 0.230857 -0.100798 0.225 Uiso 1 1 calc R U . . .
H42B H 0.248063 0.179839 -0.104518 0.225 Uiso 1 1 calc R U . . .
H42C H 0.262737 0.214831 -0.134110 0.225 Uiso 1 1 calc R U . . .
C43 C 0.3770(8) 0.1997(4) -0.0861(3) 0.144(5) Uani 1 1 d . . . . .
H43A H 0.421051 0.214223 -0.071110 0.216 Uiso 1 1 calc R U . . .
H43B H 0.381384 0.192260 -0.112431 0.216 Uiso 1 1 calc R U . . .
H43C H 0.360949 0.170557 -0.076804 0.216 Uiso 1 1 calc R U . . .
C44 C 0.2389(3) 0.17539(19) 0.02757(17) 0.0553(13) Uani 1 1 d . . . . .
H44A H 0.238401 0.186543 0.054233 0.066 Uiso 1 1 calc R U . . .
H44B H 0.191967 0.170990 0.013614 0.066 Uiso 1 1 calc R U . . .
C45 C 0.3061(3) 0.11558(19) 0.05473(16) 0.0544(12) Uani 1 1 d . . . . .
C46 C 0.2643(3) 0.1281(2) 0.02464(17) 0.0582(13) Uani 1 1 d . . . . .
C47 C 0.2461(3) 0.0968(2) -0.00850(17) 0.0665(15) Uani 1 1 d . . . . .
H47 H 0.215721 0.104776 -0.028592 0.080 Uiso 1 1 calc R U . . .
C48 C 0.2707(4) 0.0539(2) -0.01354(19) 0.0705(16) Uani 1 1 d . . . . .
C49 C 0.3138(3) 0.0431(2) 0.01690(19) 0.0697(16) Uani 1 1 d . . . . .
H49 H 0.331441 0.014217 0.014144 0.084 Uiso 1 1 calc R U . . .
C50 C 0.3322(3) 0.0727(2) 0.05124(17) 0.0592(14) Uani 1 1 d . . . . .
C51 C 0.2508(4) 0.0216(3) -0.0520(2) 0.094(2) Uani 1 1 d D U . . .
C52 C 0.2724(9) 0.0507(5) -0.0829(4) 0.113(4) Uani 0.638(13) 1 d D U P B 1
H52A H 0.321550 0.060090 -0.077640 0.170 Uiso 0.638(13) 1 calc R U P B 1
H52B H 0.258678 0.031073 -0.107546 0.170 Uiso 0.638(13) 1 calc R U P B 1
H52C H 0.250577 0.079051 -0.082762 0.170 Uiso 0.638(13) 1 calc R U P B 1
C53 C 0.1754(7) 0.0099(6) -0.0637(4) 0.107(4) Uani 0.638(13) 1 d D U P B 1
H53A H 0.155753 0.039236 -0.062328 0.160 Uiso 0.638(13) 1 calc R U P B 1
H53B H 0.164084 -0.006782 -0.089434 0.160 Uiso 0.638(13) 1 calc R U P B 1
H53C H 0.157199 -0.010340 -0.046797 0.160 Uiso 0.638(13) 1 calc R U P B 1
C54 C 0.2827(9) -0.0226(5) -0.0537(4) 0.113(5) Uani 0.638(13) 1 d D U P B 1
H54A H 0.331723 -0.014147 -0.046015 0.169 Uiso 0.638(13) 1 calc R U P B 1
H54B H 0.265069 -0.043088 -0.036800 0.169 Uiso 0.638(13) 1 calc R U P B 1
H54C H 0.271954 -0.039530 -0.079437 0.169 Uiso 0.638(13) 1 calc R U P B 1
C52X C 0.3144(9) 0.0190(8) -0.0689(6) 0.097(6) Uani 0.362(13) 1 d D U P B 2
H52D H 0.349667 0.010202 -0.050464 0.145 Uiso 0.362(13) 1 calc R U P B 2
H52E H 0.304166 -0.004874 -0.091400 0.145 Uiso 0.362(13) 1 calc R U P B 2
H52F H 0.330322 0.049938 -0.075598 0.145 Uiso 0.362(13) 1 calc R U P B 2
C53X C 0.1968(13) 0.0349(11) -0.0794(7) 0.120(7) Uani 0.362(13) 1 d D U P B 2
H53D H 0.156371 0.036454 -0.068259 0.179 Uiso 0.362(13) 1 calc R U P B 2
H53E H 0.212280 0.065894 -0.086182 0.179 Uiso 0.362(13) 1 calc R U P B 2
H53F H 0.186125 0.011083 -0.101984 0.179 Uiso 0.362(13) 1 calc R U P B 2
C54X C 0.2279(16) -0.0295(6) -0.0441(7) 0.112(6) Uani 0.362(13) 1 d D U P B 2
H54D H 0.263309 -0.038535 -0.025983 0.168 Uiso 0.362(13) 1 calc R U P B 2
H54E H 0.186224 -0.030359 -0.033842 0.168 Uiso 0.362(13) 1 calc R U P B 2
H54F H 0.219794 -0.051620 -0.067553 0.168 Uiso 0.362(13) 1 calc R U P B 2
C55 C 0.3772(3) 0.0575(2) 0.08337(17) 0.0583(13) Uani 1 1 d . . . . .
H55A H 0.409834 0.039154 0.073313 0.070 Uiso 1 1 calc R U . . .
H55B H 0.403057 0.085914 0.100103 0.070 Uiso 1 1 calc R U . . .
C56 C 0.3095(3) 0.04875(17) 0.13488(17) 0.0554(13) Uani 1 1 d . . . . .
C57 C 0.3371(3) 0.02750(18) 0.10578(18) 0.0570(13) Uani 1 1 d . . . . .
C58 C 0.3225(3) -0.0215(2) 0.0966(2) 0.0684(16) Uani 1 1 d . . . . .
H58 H 0.340403 -0.036355 0.076599 0.082 Uiso 1 1 calc R U . . .
C59 C 0.2823(3) -0.0498(2) 0.1158(2) 0.0715(17) Uani 1 1 d . . . . .
C60 C 0.2577(3) -0.0265(2) 0.1454(2) 0.0709(17) Uani 1 1 d . . . . .
H60 H 0.230937 -0.045092 0.158953 0.085 Uiso 1 1 calc R U . . .
C61 C 0.2702(3) 0.0219(2) 0.15586(18) 0.0599(14) Uani 1 1 d . . . . .
C62 C 0.2636(4) -0.1035(2) 0.1045(3) 0.097(2) Uani 1 1 d D U . . .
C63 C 0.2946(9) -0.1233(4) 0.0739(5) 0.109(4) Uani 0.610(12) 1 d D U P C 1
H63A H 0.280166 -0.157625 0.068473 0.164 Uiso 0.610(12) 1 calc R U P C 1
H63B H 0.280620 -0.108919 0.051466 0.164 Uiso 0.610(12) 1 calc R U P C 1
H63C H 0.343884 -0.116441 0.081325 0.164 Uiso 0.610(12) 1 calc R U P C 1
C64 C 0.1836(7) -0.1155(5) 0.0932(6) 0.130(5) Uani 0.610(12) 1 d D U P C 1
H64A H 0.163157 -0.102257 0.113759 0.195 Uiso 0.610(12) 1 calc R U P C 1
H64B H 0.168550 -0.101776 0.070575 0.195 Uiso 0.610(12) 1 calc R U P C 1
H64C H 0.169898 -0.149990 0.088183 0.195 Uiso 0.610(12) 1 calc R U P C 1
C65 C 0.2815(8) -0.1268(4) 0.1398(4) 0.114(4) Uani 0.610(12) 1 d D U P C 1
H65A H 0.260137 -0.112991 0.159827 0.171 Uiso 0.610(12) 1 calc R U P C 1
H65B H 0.265265 -0.160977 0.134054 0.171 Uiso 0.610(12) 1 calc R U P C 1
H65C H 0.330624 -0.121372 0.148170 0.171 Uiso 0.610(12) 1 calc R U P C 1
C63X C 0.3262(10) -0.1270(8) 0.1071(8) 0.110(5) Uani 0.390(12) 1 d D U P C 2
H63D H 0.360145 -0.108855 0.096014 0.166 Uiso 0.390(12) 1 calc R U P C 2
H63E H 0.344470 -0.128121 0.133479 0.166 Uiso 0.390(12) 1 calc R U P C 2
H63F H 0.314553 -0.159354 0.093436 0.166 Uiso 0.390(12) 1 calc R U P C 2
C64X C 0.2361(12) -0.1108(7) 0.0601(4) 0.110(5) Uani 0.390(12) 1 d D U P C 2
H64D H 0.270429 -0.095324 0.047731 0.165 Uiso 0.390(12) 1 calc R U P C 2
H64E H 0.226219 -0.144692 0.050450 0.165 Uiso 0.390(12) 1 calc R U P C 2
H64F H 0.194806 -0.096681 0.055114 0.165 Uiso 0.390(12) 1 calc R U P C 2
C65X C 0.2086(11) -0.1279(7) 0.1204(8) 0.109(6) Uani 0.390(12) 1 d D U P C 2
H65D H 0.170092 -0.110597 0.117683 0.163 Uiso 0.390(12) 1 calc R U P C 2
H65E H 0.194620 -0.160233 0.107021 0.163 Uiso 0.390(12) 1 calc R U P C 2
H65F H 0.224538 -0.129000 0.147065 0.163 Uiso 0.390(12) 1 calc R U P C 2
C66 C 0.2443(3) 0.0464(2) 0.18809(18) 0.0638(15) Uani 1 1 d . . . . .
H66A H 0.247926 0.080675 0.186197 0.077 Uiso 1 1 calc R U . . .
H66B H 0.273325 0.043026 0.211889 0.077 Uiso 1 1 calc R U . . .
C67 C 0.1186(3) 0.0387(2) 0.16443(19) 0.0653(15) Uani 1 1 d . . . . .
C68 C 0.1717(3) 0.0271(2) 0.1893(2) 0.0696(17) Uani 1 1 d . . . . .
C69 C 0.1576(4) -0.0024(2) 0.2147(2) 0.081(2) Uani 1 1 d . . . . .
H69 H 0.193829 -0.010000 0.231682 0.097 Uiso 1 1 calc R U . . .
C70 C 0.0923(4) -0.0216(3) 0.2162(3) 0.091(2) Uani 1 1 d . . . . .
C71 C 0.0404(4) -0.0120(3) 0.1893(2) 0.085(2) Uani 1 1 d . . . . .
H71 H -0.004460 -0.027159 0.188271 0.102 Uiso 1 1 calc R U . . .
C72 C 0.0527(3) 0.0190(2) 0.1642(2) 0.0700(16) Uani 1 1 d . . . . .
C73 C 0.0757(5) -0.0525(4) 0.2458(3) 0.128(4) Uani 1 1 d D . . . .
C74 C 0.1290(8) -0.0473(6) 0.2787(4) 0.176(5) Uani 1 1 d . U . . .
H74A H 0.146998 -0.013615 0.286715 0.264 Uiso 1 1 calc R U . . .
H74B H 0.165310 -0.064261 0.272423 0.264 Uiso 1 1 calc R U . . .
H74C H 0.110575 -0.060441 0.299082 0.264 Uiso 1 1 calc R U . . .
C75 C 0.0342(9) -0.0980(4) 0.2272(4) 0.190(7) Uani 1 1 d D . . . .
H75A H 0.000201 -0.092109 0.206681 0.286 Uiso 1 1 calc R U . . .
H75B H 0.011738 -0.113013 0.245493 0.286 Uiso 1 1 calc R U . . .
H75C H 0.063287 -0.118923 0.217139 0.286 Uiso 1 1 calc R U . . .
C76 C 0.0241(8) -0.0316(5) 0.2680(4) 0.174(6) Uani 1 1 d D . . . .
H76A H -0.021266 -0.039344 0.252635 0.260 Uiso 1 1 calc R U . . .
H76B H 0.036781 0.002838 0.273939 0.260 Uiso 1 1 calc R U . . .
H76C H 0.024551 -0.045354 0.291294 0.260 Uiso 1 1 calc R U . . .
C77 C -0.0056(3) 0.0307(2) 0.1365(2) 0.0714(17) Uani 1 1 d . . . . .
H77A H 0.012041 0.042278 0.114996 0.086 Uiso 1 1 calc R U . . .
H77B H -0.038522 0.001521 0.126756 0.086 Uiso 1 1 calc R U . . .
C78 C -0.0185(3) 0.1159(2) 0.15580(18) 0.0618(14) Uani 1 1 d . . . . .
C79 C -0.0406(3) 0.0676(2) 0.15450(18) 0.0635(15) Uani 1 1 d . . . . .
C80 C -0.0963(3) 0.0546(2) 0.17179(19) 0.0686(16) Uani 1 1 d . . . . .
H80 H -0.112487 0.021875 0.170846 0.082 Uiso 1 1 calc R U . . .
C81 C -0.1279(3) 0.0873(2) 0.18991(18) 0.0668(16) Uani 1 1 d . . . . .
C82 C -0.1060(3) 0.1347(2) 0.18905(18) 0.0653(15) Uani 1 1 d . . . . .
H82 H -0.128607 0.157561 0.200681 0.078 Uiso 1 1 calc R U . . .
C83 C -0.0527(3) 0.1507(2) 0.17212(17) 0.0621(14) Uani 1 1 d . . . . .
C84 C -0.1854(3) 0.0708(2) 0.2098(2) 0.0767(16) Uani 1 1 d D U . . .
C85 C -0.1573(7) 0.0501(5) 0.2450(3) 0.088(3) Uani 0.598(10) 1 d D U P D 1
H85A H -0.120262 0.072985 0.260541 0.132 Uiso 0.598(10) 1 calc R U P D 1
H85B H -0.193248 0.043498 0.259434 0.132 Uiso 0.598(10) 1 calc R U P D 1
H85C H -0.140605 0.020662 0.237500 0.132 Uiso 0.598(10) 1 calc R U P D 1
C86 C -0.2415(5) 0.0397(5) 0.1841(3) 0.082(3) Uani 0.598(10) 1 d D U P D 1
H86A H -0.277177 0.029990 0.197939 0.122 Uiso 0.598(10) 1 calc R U P D 1
H86B H -0.259598 0.056758 0.164001 0.122 Uiso 0.598(10) 1 calc R U P D 1
H86C H -0.225277 0.011570 0.173148 0.122 Uiso 0.598(10) 1 calc R U P D 1
C87 C -0.2189(6) 0.1148(4) 0.2271(4) 0.083(3) Uani 0.598(10) 1 d D U P D 1
H87A H -0.184037 0.137232 0.244682 0.124 Uiso 0.598(10) 1 calc R U P D 1
H87B H -0.238516 0.130841 0.206736 0.124 Uiso 0.598(10) 1 calc R U P D 1
H87C H -0.254341 0.102803 0.240337 0.124 Uiso 0.598(10) 1 calc R U P D 1
C85X C -0.1965(9) 0.0141(5) 0.2062(6) 0.084(4) Uani 0.402(10) 1 d D U P D 2
H85D H -0.156302 0.003980 0.219715 0.126 Uiso 0.402(10) 1 calc R U P D 2
H85E H -0.235784 0.003275 0.217086 0.126 Uiso 0.402(10) 1 calc R U P D 2
H85F H -0.204126 0.000318 0.179698 0.126 Uiso 0.402(10) 1 calc R U P D 2
C86X C -0.2473(7) 0.0834(7) 0.1890(5) 0.080(4) Uani 0.402(10) 1 d D U P D 2
H86D H -0.255355 0.067679 0.162953 0.120 Uiso 0.402(10) 1 calc R U P D 2
H86E H -0.285614 0.073024 0.200757 0.120 Uiso 0.402(10) 1 calc R U P D 2
H86F H -0.242049 0.117778 0.189432 0.120 Uiso 0.402(10) 1 calc R U P D 2
C87X C -0.1602(10) 0.0899(7) 0.2508(4) 0.090(5) Uani 0.402(10) 1 d D U P D 2
H87D H -0.118634 0.077658 0.259655 0.135 Uiso 0.402(10) 1 calc R U P D 2
H87E H -0.151045 0.124580 0.254014 0.135 Uiso 0.402(10) 1 calc R U P D 2
H87F H -0.194609 0.079825 0.265339 0.135 Uiso 0.402(10) 1 calc R U P D 2
C88 C -0.0312(3) 0.2028(2) 0.17141(18) 0.0603(14) Uani 1 1 d . . . . .
H88A H 0.016947 0.207989 0.168991 0.072 Uiso 1 1 calc R U . . .
H88B H -0.034901 0.220644 0.195725 0.072 Uiso 1 1 calc R U . . .
C89 C 0.3952(3) 0.3793(2) 0.30023(17) 0.0622(14) Uani 1 1 d . . . . .
C90 C 0.4563(3) 0.3689(2) 0.31848(19) 0.0641(15) Uani 1 1 d . . . . .
C91 C 0.4984(4) 0.4043(2) 0.3442(2) 0.080(2) Uani 1 1 d . . . . .
H91 H 0.541011 0.398100 0.355821 0.096 Uiso 1 1 calc R U . . .
C92 C 0.4804(4) 0.4489(2) 0.3536(2) 0.085(2) Uani 1 1 d . . . . .
C93 C 0.4176(4) 0.4571(2) 0.3360(2) 0.0777(19) Uani 1 1 d . . . . .
H93 H 0.403491 0.486548 0.342840 0.093 Uiso 1 1 calc R U . . .
C94 C 0.3749(3) 0.4237(2) 0.30888(19) 0.0673(15) Uani 1 1 d . . . . .
C95 C 0.5267(5) 0.4863(3) 0.3835(3) 0.107(3) Uani 1 1 d D . . . .
C96 C 0.5986(7) 0.4919(6) 0.3754(5) 0.200(8) Uani 1 1 d . . . . .
H96A H 0.611759 0.460607 0.370166 0.300 Uiso 1 1 calc R U . . .
H96B H 0.629727 0.510354 0.397234 0.300 Uiso 1 1 calc R U . . .
H96C H 0.600433 0.508475 0.353551 0.300 Uiso 1 1 calc R U . . .
C97 C 0.5369(10) 0.4665(6) 0.4207(4) 0.204(8) Uani 1 1 d . . . . .
H97A H 0.540895 0.432825 0.415912 0.305 Uiso 1 1 calc R U . . .
H97B H 0.498233 0.470133 0.433044 0.305 Uiso 1 1 calc R U . . .
H97C H 0.578242 0.483811 0.436980 0.305 Uiso 1 1 calc R U . . .
C98 C 0.5041(8) 0.5331(4) 0.3860(6) 0.235(11) Uani 1 1 d D . . . .
H98A H 0.494622 0.542129 0.360896 0.353 Uiso 1 1 calc R U . . .
H98B H 0.539654 0.556803 0.401988 0.353 Uiso 1 1 calc R U . . .
H98C H 0.463044 0.531532 0.396945 0.353 Uiso 1 1 calc R U . . .
C99 C 0.3130(3) 0.4379(2) 0.28667(18) 0.0668(16) Uani 1 1 d . . . . .
H99A H 0.279401 0.409280 0.275996 0.080 Uiso 1 1 calc R U . . .
H99B H 0.292162 0.458802 0.303411 0.080 Uiso 1 1 calc R U . . .
C100 C 0.3377(3) 0.43807(18) 0.22105(18) 0.0590(14) Uani 1 1 d . . . . .
C101 C 0.3325(3) 0.4632(2) 0.25571(18) 0.0642(15) Uani 1 1 d . . . . .
C102 C 0.3514(4) 0.5126(2) 0.2611(2) 0.0739(18) Uani 1 1 d . . . . .
H102 H 0.347279 0.530221 0.284079 0.089 Uiso 1 1 calc R U . . .
C103 C 0.3757(4) 0.5367(2) 0.2342(2) 0.0792(19) Uani 1 1 d . . . . .
C104 C 0.3815(4) 0.5098(2) 0.2006(2) 0.0748(18) Uani 1 1 d . . . . .
H104 H 0.399344 0.525541 0.182106 0.090 Uiso 1 1 calc R U . . .
C105 C 0.3620(3) 0.4607(2) 0.19337(19) 0.0646(15) Uani 1 1 d . . . . .
C106 C 0.3974(5) 0.5906(2) 0.2399(2) 0.099(3) Uani 1 1 d . . . . .
C107 C 0.4754(6) 0.6001(3) 0.2361(4) 0.140(4) Uani 1 1 d . . . . .
H07A H 0.480149 0.587412 0.210685 0.210 Uiso 1 1 calc R U . . .
H07B H 0.501856 0.584285 0.254360 0.210 Uiso 1 1 calc R U . . .
H07C H 0.491838 0.634199 0.240959 0.210 Uiso 1 1 calc R U . . .
C108 C 0.3936(6) 0.6129(3) 0.2783(3) 0.116(3) Uani 1 1 d . . . . .
H08A H 0.419606 0.597368 0.296894 0.174 Uiso 1 1 calc R U . . .
H08B H 0.346405 0.609425 0.281520 0.174 Uiso 1 1 calc R U . . .
H08C H 0.412392 0.646659 0.281722 0.174 Uiso 1 1 calc R U . . .
C109 C 0.3609(6) 0.6131(3) 0.2091(3) 0.107(3) Uani 1 1 d . . . . .
H09A H 0.365024 0.596614 0.184680 0.160 Uiso 1 1 calc R U . . .
H09B H 0.380839 0.646513 0.211532 0.160 Uiso 1 1 calc R U . . .
H09C H 0.313125 0.610846 0.211036 0.160 Uiso 1 1 calc R U . . .
C110 C 0.3652(3) 0.4327(2) 0.15587(18) 0.0639(15) Uani 1 1 d . . . . .
H10D H 0.361900 0.398774 0.158723 0.077 Uiso 1 1 calc R U . . .
H10E H 0.325233 0.436244 0.137491 0.077 Uiso 1 1 calc R U . . .
C111 C 0.4840(3) 0.42335(18) 0.14665(17) 0.0572(13) Uani 1 1 d . . . . .
C112 C 0.4276(3) 0.44662(19) 0.13984(17) 0.0583(14) Uani 1 1 d . . . . .
C113 C 0.4304(3) 0.48165(19) 0.11688(18) 0.0635(15) Uani 1 1 d . . . . .
H113 H 0.392463 0.497533 0.112072 0.076 Uiso 1 1 calc R U . . .
C114 C 0.4863(3) 0.4946(2) 0.10053(18) 0.0661(16) Uani 1 1 d . . . . .
C115 C 0.5392(3) 0.46872(19) 0.10622(18) 0.0625(15) Uani 1 1 d . . . . .
H115 H 0.576849 0.475895 0.094378 0.075 Uiso 1 1 calc R U . . .
C116 C 0.5395(3) 0.43251(18) 0.12865(17) 0.0578(13) Uani 1 1 d . . . . .
C117 C 0.4873(3) 0.5351(2) 0.07718(19) 0.0740(15) Uani 1 1 d D U . . .
C118 C 0.4806(8) 0.5801(3) 0.1015(3) 0.094(3) Uani 0.686(12) 1 d D U P E 1
H18A H 0.518221 0.587417 0.122914 0.140 Uiso 0.686(12) 1 calc R U P E 1
H18B H 0.481540 0.606355 0.086703 0.140 Uiso 0.686(12) 1 calc R U P E 1
H18C H 0.437846 0.575786 0.110641 0.140 Uiso 0.686(12) 1 calc R U P E 1
C119 C 0.4307(7) 0.5216(5) 0.0434(3) 0.098(4) Uani 0.686(12) 1 d D U P E 1
H19G H 0.437221 0.492329 0.028576 0.146 Uiso 0.686(12) 1 calc R U P E 1
H19H H 0.387345 0.516500 0.051823 0.146 Uiso 0.686(12) 1 calc R U P E 1
H19I H 0.431040 0.547069 0.027886 0.146 Uiso 0.686(12) 1 calc R U P E 1
C120 C 0.5551(5) 0.5446(4) 0.0627(4) 0.084(3) Uani 0.686(12) 1 d D U P E 1
H20G H 0.592503 0.553458 0.084195 0.127 Uiso 0.686(12) 1 calc R U P E 1
H20H H 0.561817 0.515907 0.047351 0.127 Uiso 0.686(12) 1 calc R U P E 1
H20I H 0.553737 0.570483 0.047621 0.127 Uiso 0.686(12) 1 calc R U P E 1
C18Y C 0.4325(11) 0.5668(8) 0.0856(7) 0.076(5) Uani 0.314(12) 1 d D U P E 2
H18D H 0.440177 0.578346 0.112603 0.114 Uiso 0.314(12) 1 calc R U P E 2
H18E H 0.435956 0.593886 0.071768 0.114 Uiso 0.314(12) 1 calc R U P E 2
H18F H 0.387432 0.548018 0.077817 0.114 Uiso 0.314(12) 1 calc R U P E 2
C19Y C 0.4762(16) 0.5179(9) 0.0371(5) 0.092(6) Uani 0.314(12) 1 d D U P E 2
H19J H 0.477158 0.544866 0.023098 0.138 Uiso 0.314(12) 1 calc R U P E 2
H19K H 0.511729 0.499616 0.031744 0.138 Uiso 0.314(12) 1 calc R U P E 2
H19L H 0.432106 0.497591 0.029493 0.138 Uiso 0.314(12) 1 calc R U P E 2
C20Y C 0.5519(10) 0.5717(7) 0.0930(8) 0.093(6) Uani 0.314(12) 1 d D U P E 2
H20J H 0.554625 0.580931 0.119996 0.140 Uiso 0.314(12) 1 calc R U P E 2
H20K H 0.591709 0.557555 0.088684 0.140 Uiso 0.314(12) 1 calc R U P E 2
H20L H 0.550142 0.599746 0.080319 0.140 Uiso 0.314(12) 1 calc R U P E 2
C121 C 0.5964(3) 0.4034(2) 0.13126(19) 0.0635(15) Uani 1 1 d . . . . .
H21G H 0.604053 0.393072 0.156304 0.076 Uiso 1 1 calc R U . . .
H21H H 0.638392 0.423064 0.128279 0.076 Uiso 1 1 calc R U . . .
C122 C 0.5425(3) 0.31846(19) 0.10689(17) 0.0524(12) Uani 1 1 d . . . . .
C123 C 0.5795(3) 0.36026(19) 0.10112(18) 0.0582(14) Uani 1 1 d . . . . .
C124 C 0.5974(3) 0.3619(2) 0.0660(2) 0.0681(16) Uani 1 1 d . . . . .
H124 H 0.623317 0.389917 0.061527 0.082 Uiso 1 1 calc R U . . .
C125 C 0.5786(4) 0.3239(2) 0.0374(2) 0.0707(17) Uani 1 1 d . . . . .
C126 C 0.5373(3) 0.2840(2) 0.04401(18) 0.0624(15) Uani 1 1 d . . . . .
H126 H 0.521319 0.258640 0.024014 0.075 Uiso 1 1 calc R U . . .
C127 C 0.5189(3) 0.27991(19) 0.07849(17) 0.0534(13) Uani 1 1 d . . . . .
C128 C 0.5990(4) 0.3246(3) -0.0013(2) 0.084(2) Uani 1 1 d . . . . .
C129 C 0.6489(6) 0.3694(3) -0.0022(3) 0.122(4) Uani 1 1 d . . . . .
H29A H 0.627731 0.397534 0.003146 0.182 Uiso 1 1 calc R U . . .
H29B H 0.661283 0.368445 -0.027083 0.182 Uiso 1 1 calc R U . . .
H29C H 0.689550 0.370865 0.016780 0.182 Uiso 1 1 calc R U . . .
C130 C 0.5345(6) 0.3248(4) -0.0304(2) 0.111(3) Uani 1 1 d . . . . .
H30D H 0.508344 0.348084 -0.020527 0.166 Uiso 1 1 calc R U . . .
H30E H 0.507125 0.293282 -0.035349 0.166 Uiso 1 1 calc R U . . .
H30F H 0.547166 0.333275 -0.053805 0.166 Uiso 1 1 calc R U . . .
C131 C 0.6296(6) 0.2813(3) -0.0125(3) 0.107(3) Uani 1 1 d . . . . .
H31D H 0.646514 0.284137 -0.035845 0.160 Uiso 1 1 calc R U . . .
H31E H 0.595182 0.253018 -0.016174 0.160 Uiso 1 1 calc R U . . .
H31F H 0.667003 0.278478 0.007423 0.160 Uiso 1 1 calc R U . . .
C132 C 0.4724(3) 0.23710(18) 0.08481(17) 0.0529(12) Uani 1 1 d . . . . .
H32D H 0.431334 0.231122 0.065054 0.063 Uiso 1 1 calc R U . . .
H32E H 0.458265 0.243886 0.109338 0.063 Uiso 1 1 calc R U . . .
C133 C 0.5396(3) 0.17985(19) 0.11655(18) 0.0561(13) Uani 1 1 d . . . . .
C134 C 0.5060(3) 0.19292(19) 0.08418(17) 0.0563(13) Uani 1 1 d . . . . .
C135 C 0.5054(3) 0.1651(2) 0.04994(18) 0.0592(14) Uani 1 1 d . . . . .
H135 H 0.480650 0.173095 0.027772 0.071 Uiso 1 1 calc R U . . .
C136 C 0.5388(3) 0.1269(2) 0.0469(2) 0.0678(16) Uani 1 1 d . . . . .
C137 C 0.5716(3) 0.1145(2) 0.07993(19) 0.0636(15) Uani 1 1 d . . . . .
H137 H 0.593964 0.087607 0.078458 0.076 Uiso 1 1 calc R U . . .
C138 C 0.5731(3) 0.14017(19) 0.11555(19) 0.0597(14) Uani 1 1 d . . . . .
C139 C 0.5389(4) 0.1004(3) 0.0075(2) 0.084(2) Uani 1 1 d D . . . .
C140 C 0.5652(8) 0.1374(4) -0.0171(4) 0.155(5) Uani 1 1 d . . . . .
H40A H 0.539835 0.164046 -0.015847 0.233 Uiso 1 1 calc R U . . .
H40B H 0.558997 0.122278 -0.043255 0.233 Uiso 1 1 calc R U . . .
H40C H 0.613299 0.149096 -0.007694 0.233 Uiso 1 1 calc R U . . .
C141 C 0.4689(7) 0.0840(6) -0.0126(3) 0.176(7) Uani 1 1 d . . . . .
H41D H 0.438821 0.103916 -0.002234 0.265 Uiso 1 1 calc R U . . .
H41E H 0.455039 0.051034 -0.009466 0.265 Uiso 1 1 calc R U . . .
H41F H 0.466350 0.086331 -0.039306 0.265 Uiso 1 1 calc R U . . .
C142 C 0.5844(11) 0.0653(8) 0.0077(4) 0.273(14) Uani 1 1 d D . . . .
H42D H 0.626980 0.078359 0.024769 0.409 Uiso 1 1 calc R U . . .
H42E H 0.593215 0.057189 -0.017727 0.409 Uiso 1 1 calc R U . . .
H42F H 0.563521 0.036773 0.016088 0.409 Uiso 1 1 calc R U . . .
C143 C 0.6094(3) 0.1255(2) 0.15051(19) 0.0635(15) Uani 1 1 d . . . . .
H43D H 0.623129 0.153674 0.170115 0.076 Uiso 1 1 calc R U . . .
H43E H 0.650937 0.113869 0.145088 0.076 Uiso 1 1 calc R U . . .
C144 C 0.5200(3) 0.09974(18) 0.18830(17) 0.0563(13) Uani 1 1 d . . . . .
C145 C 0.5672(3) 0.08731(19) 0.16560(18) 0.0586(14) Uani 1 1 d . . . . .
C146 C 0.5717(3) 0.0399(2) 0.15708(18) 0.0629(14) Uani 1 1 d . . . . .
H146 H 0.603411 0.031332 0.142074 0.075 Uiso 1 1 calc R U . . .
C147 C 0.5323(3) 0.0046(2) 0.16935(18) 0.0647(15) Uani 1 1 d . . . . .
C148 C 0.4836(3) 0.01803(19) 0.18977(17) 0.0593(14) Uani 1 1 d . . . . .
H148 H 0.453617 -0.005942 0.197008 0.071 Uiso 1 1 calc R U . . .
C149 C 0.4775(3) 0.06534(19) 0.19982(16) 0.0558(13) Uani 1 1 d . . . . .
C150 C 0.5401(4) -0.0475(2) 0.1602(2) 0.0804(17) Uani 1 1 d D U . . .
C151 C 0.5213(7) -0.0605(4) 0.1176(3) 0.094(3) Uani 0.643(10) 1 d D U P F 1
H51A H 0.475004 -0.055098 0.109201 0.141 Uiso 0.643(10) 1 calc R U P F 1
H51B H 0.552340 -0.040799 0.105815 0.141 Uiso 0.643(10) 1 calc R U P F 1
H51C H 0.524427 -0.093972 0.110578 0.141 Uiso 0.643(10) 1 calc R U P F 1
C152 C 0.4892(8) -0.0806(4) 0.1775(5) 0.111(4) Uani 0.643(10) 1 d D U P F 1
H52G H 0.443010 -0.075602 0.168360 0.166 Uiso 0.643(10) 1 calc R U P F 1
H52H H 0.493455 -0.113802 0.170063 0.166 Uiso 0.643(10) 1 calc R U P F 1
H52I H 0.499527 -0.073079 0.204948 0.166 Uiso 0.643(10) 1 calc R U P F 1
C153 C 0.6107(6) -0.0553(4) 0.1742(4) 0.094(3) Uani 0.643(10) 1 d D U P F 1
H53G H 0.621513 -0.046686 0.201588 0.140 Uiso 0.643(10) 1 calc R U P F 1
H53H H 0.614459 -0.088723 0.167555 0.140 Uiso 0.643(10) 1 calc R U P F 1
H53I H 0.642373 -0.035550 0.162793 0.140 Uiso 0.643(10) 1 calc R U P F 1
C51Y C 0.5940(11) -0.0565(7) 0.1359(6) 0.090(5) Uani 0.357(10) 1 d D U P F 2
H51D H 0.595674 -0.090534 0.131339 0.136 Uiso 0.357(10) 1 calc R U P F 2
H51E H 0.582207 -0.044971 0.111825 0.136 Uiso 0.357(10) 1 calc R U P F 2
H51F H 0.638241 -0.039657 0.149014 0.136 Uiso 0.357(10) 1 calc R U P F 2
C52Y C 0.4736(10) -0.0789(8) 0.1397(7) 0.109(6) Uani 0.357(10) 1 d D U P F 2
H52J H 0.481229 -0.111718 0.134500 0.164 Uiso 0.357(10) 1 calc R U P F 2
H52K H 0.439279 -0.077273 0.155605 0.164 Uiso 0.357(10) 1 calc R U P F 2
H52L H 0.457994 -0.067495 0.116051 0.164 Uiso 0.357(10) 1 calc R U P F 2
C53Y C 0.5640(13) -0.0646(7) 0.1976(5) 0.095(5) Uani 0.357(10) 1 d D U P F 2
H53J H 0.569616 -0.097953 0.192915 0.143 Uiso 0.357(10) 1 calc R U P F 2
H53K H 0.607229 -0.045515 0.210002 0.143 Uiso 0.357(10) 1 calc R U P F 2
H53L H 0.530381 -0.061229 0.213728 0.143 Uiso 0.357(10) 1 calc R U P F 2
C154 C 0.4210(3) 0.0786(2) 0.21927(16) 0.0567(13) Uani 1 1 d . . . . .
H54G H 0.401896 0.104076 0.207273 0.068 Uiso 1 1 calc R U . . .
H54H H 0.384934 0.050735 0.214790 0.068 Uiso 1 1 calc R U . . .
C155 C 0.4001(3) 0.12378(19) 0.27861(16) 0.0569(13) Uani 1 1 d . . . . .
C156 C 0.4394(3) 0.0949(2) 0.26083(17) 0.0571(13) Uani 1 1 d . . . . .
C157 C 0.4917(3) 0.0791(2) 0.28349(19) 0.0694(16) Uani 1 1 d . . . . .
H157 H 0.519075 0.059752 0.271919 0.083 Uiso 1 1 calc R U . . .
C158 C 0.5051(3) 0.0907(2) 0.32256(18) 0.0680(16) Uani 1 1 d . . . . .
C159 C 0.4621(3) 0.1172(2) 0.33864(19) 0.0692(16) Uani 1 1 d . . . . .
H159 H 0.468851 0.124118 0.365210 0.083 Uiso 1 1 calc R U . . .
C160 C 0.4094(3) 0.1343(2) 0.31728(18) 0.0612(14) Uani 1 1 d . . . . .
C161 C 0.5614(4) 0.0726(3) 0.3471(2) 0.0794(19) Uani 1 1 d . . . . .
C162 C 0.6140(4) 0.0576(4) 0.3248(3) 0.106(3) Uani 1 1 d . . . . .
H62A H 0.648513 0.045127 0.341182 0.158 Uiso 1 1 calc R U . . .
H62B H 0.635151 0.085041 0.315143 0.158 Uiso 1 1 calc R U . . .
H62C H 0.592203 0.033002 0.303803 0.158 Uiso 1 1 calc R U . . .
C163 C 0.5288(4) 0.0304(3) 0.3632(2) 0.082(2) Uani 1 1 d . . . . .
H63G H 0.497678 0.041029 0.379066 0.123 Uiso 1 1 calc R U . . .
H63H H 0.563962 0.016850 0.378139 0.123 Uiso 1 1 calc R U . . .
H63I H 0.503805 0.006253 0.342548 0.123 Uiso 1 1 calc R U . . .
C164 C 0.5990(4) 0.1111(3) 0.3791(3) 0.101(3) Uani 1 1 d . . . . .
H64G H 0.567020 0.121936 0.394364 0.151 Uiso 1 1 calc R U . . .
H64H H 0.620083 0.137887 0.368661 0.151 Uiso 1 1 calc R U . . .
H64I H 0.633894 0.098153 0.394811 0.151 Uiso 1 1 calc R U . . .
C165 C 0.3669(3) 0.1645(2) 0.33706(16) 0.0592(14) Uani 1 1 d . . . . .
H65G H 0.325395 0.166944 0.319461 0.071 Uiso 1 1 calc R U . . .
H65H H 0.353497 0.149539 0.358308 0.071 Uiso 1 1 calc R U . . .
C166 C 0.4187(3) 0.2449(2) 0.32602(17) 0.0595(14) Uani 1 1 d . . . . .
C167 C 0.4060(3) 0.2126(2) 0.35122(17) 0.0618(14) Uani 1 1 d . . . . .
C168 C 0.4370(4) 0.2262(2) 0.38828(19) 0.0732(17) Uani 1 1 d . . . . .
H168 H 0.427689 0.205691 0.405962 0.088 Uiso 1 1 calc R U . . .
C169 C 0.4812(4) 0.2686(3) 0.4010(2) 0.084(2) Uani 1 1 d . . . . .
C170 C 0.4921(4) 0.2976(2) 0.37477(19) 0.0768(19) Uani 1 1 d . . . . .
H170 H 0.522529 0.326391 0.382861 0.092 Uiso 1 1 calc R U . . .
C171 C 0.4618(3) 0.2878(2) 0.33741(18) 0.0663(15) Uani 1 1 d . . . . .
C172 C 0.5199(5) 0.2793(3) 0.4419(2) 0.105(3) Uani 1 1 d . . . . .
C173 C 0.5880(6) 0.2617(4) 0.4429(3) 0.144(5) Uani 1 1 d . . . . .
H73A H 0.580363 0.227572 0.434061 0.216 Uiso 1 1 calc R U . . .
H73B H 0.613495 0.268014 0.468654 0.216 Uiso 1 1 calc R U . . .
H73C H 0.613719 0.278299 0.426576 0.216 Uiso 1 1 calc R U . . .
C174 C 0.4787(9) 0.2555(4) 0.4681(3) 0.184(8) Uani 1 1 d . . . . .
H74D H 0.461910 0.222413 0.457261 0.276 Uiso 1 1 calc R U . . .
H74E H 0.440524 0.272190 0.471110 0.276 Uiso 1 1 calc R U . . .
H74F H 0.507510 0.256820 0.492622 0.276 Uiso 1 1 calc R U . . .
C175 C 0.5337(5) 0.3326(3) 0.4550(3) 0.111(3) Uani 1 1 d . . . . .
H75D H 0.558165 0.348452 0.437840 0.167 Uiso 1 1 calc R U . . .
H75E H 0.561088 0.339140 0.480357 0.167 Uiso 1 1 calc R U . . .
H75F H 0.490849 0.344545 0.455386 0.167 Uiso 1 1 calc R U . . .
C176 C 0.4775(3) 0.3211(2) 0.3096(2) 0.0680(16) Uani 1 1 d . . . . .
H76D H 0.526625 0.325628 0.309602 0.082 Uiso 1 1 calc R U . . .
H76E H 0.454037 0.306377 0.284084 0.082 Uiso 1 1 calc R U . . .
Ti9 Ti 0.21647(6) 0.73494(4) 0.27452(3) 0.0681(3) Uani 1 1 d . . . . .
Ti10 Ti 0.05747(6) 0.68271(4) 0.31260(3) 0.0612(3) Uani 1 1 d . . . . .
Ti11 Ti 0.13711(5) 0.75406(3) 0.41261(3) 0.0500(2) Uani 1 1 d . . . . .
Ti12 Ti 0.29412(5) 0.80191(4) 0.37264(3) 0.0558(2) Uani 1 1 d . . . . .
Ti13 Ti 0.13237(6) 0.57105(4) 0.33820(3) 0.0607(3) Uani 1 1 d . . . . .
Ti14 Ti -0.04000(5) 0.59103(4) 0.36044(3) 0.0565(2) Uani 1 1 d . . . . .
Ti15 Ti 0.03411(5) 0.66266(3) 0.45757(3) 0.0500(2) Uani 1 1 d . . . . .
Ti16 Ti 0.21179(5) 0.64092(4) 0.43865(3) 0.0554(2) Uani 1 1 d . . . . .
O17 O 0.2963(3) 0.7549(2) 0.26371(13) 0.0922(16) Uani 1 1 d . . . . .
O18 O 0.1704(3) 0.71265(15) 0.22778(12) 0.0736(12) Uani 1 1 d . . . . .
O19 O 0.0226(2) 0.65349(14) 0.26561(12) 0.0684(11) Uani 1 1 d . . . . .
O20 O 0.0099(2) 0.73045(14) 0.31042(12) 0.0681(11) Uani 1 1 d . . . . .
O21 O 0.08012(19) 0.79333(12) 0.39837(10) 0.0540(8) Uani 1 1 d . . . . .
O22 O 0.17941(18) 0.78934(12) 0.45602(10) 0.0523(8) Uani 1 1 d . . . . .
O23 O 0.31872(18) 0.84582(13) 0.41461(10) 0.0532(8) Uani 1 1 d . . . . .
O24 O 0.3699(2) 0.81326(15) 0.35509(12) 0.0694(11) Uani 1 1 d . . . . .
O25 O 0.1515(2) 0.52179(14) 0.36159(13) 0.0689(11) Uani 1 1 d . . . . .
O26 O 0.0908(2) 0.53729(14) 0.29365(12) 0.0652(10) Uani 1 1 d . . . . .
O27 O -0.0802(2) 0.55247(13) 0.31744(11) 0.0618(10) Uani 1 1 d . . . . .
O28 O -0.1087(2) 0.62053(14) 0.36595(12) 0.0643(10) Uani 1 1 d . . . . .
O29 O -0.04485(18) 0.68442(12) 0.45097(10) 0.0533(8) Uani 1 1 d . . . . .
O30 O 0.06877(19) 0.69400(13) 0.50342(10) 0.0557(9) Uani 1 1 d . . . . .
O31 O 0.25507(19) 0.66953(13) 0.48498(12) 0.0604(9) Uani 1 1 d . . . . .
O32 O 0.2117(2) 0.58171(14) 0.44804(12) 0.0641(10) Uani 1 1 d . . . . .
F21 F 0.2378(3) 0.67109(17) 0.28319(14) 0.1241(19) Uani 1 1 d . . . . .
F22 F 0.18689(19) 0.79679(12) 0.27793(10) 0.0705(9) Uani 1 1 d . . . . .
F23 F 0.2434(2) 0.84430(12) 0.34318(10) 0.0739(9) Uani 1 1 d . . . . .
F24 F 0.3228(2) 0.74968(14) 0.39816(11) 0.0821(10) Uani 1 1 d . . . . .
F25 F 0.2192(2) 0.58742(17) 0.32608(14) 0.1011(14) Uani 1 1 d . . . . .
F26 F -0.0533(2) 0.54618(18) 0.39623(15) 0.1076(15) Uani 1 1 d . . . . .
F27 F 0.0019(2) 0.60302(13) 0.46802(14) 0.0892(12) Uani 1 1 d . . . . .
F28 F 0.29043(19) 0.64966(16) 0.41738(12) 0.0854(11) Uani 1 1 d . . . . .
F29 F 0.13404(19) 0.71632(12) 0.29631(9) 0.0703(9) Uani 1 1 d . . . . .
F30 F 0.10394(17) 0.71021(10) 0.36454(8) 0.0591(8) Uani 1 1 d . . . . .
F31 F 0.20499(16) 0.78146(10) 0.38637(9) 0.0572(7) Uani 1 1 d . . . . .
F32 F 0.25564(17) 0.75172(11) 0.32882(9) 0.0627(8) Uani 1 1 d . . . . .
F33 F 0.11308(17) 0.63167(11) 0.31948(9) 0.0621(8) Uani 1 1 d . . . . .
F34 F -0.00509(17) 0.64271(11) 0.33435(11) 0.0686(9) Uani 1 1 d . . . . .
F35 F 0.07270(15) 0.71691(10) 0.43452(9) 0.0566(7) Uani 1 1 d . . . . .
F36 F 0.19609(15) 0.70426(10) 0.42320(8) 0.0542(7) Uani 1 1 d . . . . .
F37 F 0.04545(16) 0.56711(10) 0.35521(9) 0.0578(7) Uani 1 1 d . . . . .
F38 F 0.01658(17) 0.63198(14) 0.40473(10) 0.0764(10) Uani 1 1 d . . . . .
F39 F 0.12403(15) 0.64170(10) 0.45409(8) 0.0540(7) Uani 1 1 d . . . . .
F40 F 0.16370(16) 0.61583(10) 0.38621(9) 0.0588(7) Uani 1 1 d . . . . .
C177 C 0.3471(4) 0.7534(2) 0.24334(19) 0.0727(17) Uani 1 1 d . . . . .
C178 C 0.4115(4) 0.7522(2) 0.26193(19) 0.0711(17) Uani 1 1 d . . . . .
C179 C 0.4614(4) 0.7477(2) 0.2399(2) 0.078(2) Uani 1 1 d . . . . .
H179 H 0.505552 0.745082 0.252023 0.094 Uiso 1 1 calc R U . . .
C180 C 0.4491(4) 0.7471(2) 0.2011(2) 0.083(2) Uani 1 1 d . . . . .
C181 C 0.3845(4) 0.7512(2) 0.1844(2) 0.080(2) Uani 1 1 d . . . . .
H181 H 0.375302 0.752800 0.158294 0.096 Uiso 1 1 calc R U . . .
C182 C 0.3324(4) 0.7532(2) 0.2048(2) 0.0777(19) Uani 1 1 d . . . . .
C183 C 0.5050(4) 0.7430(3) 0.1781(2) 0.092(2) Uani 1 1 d D U . . .
C184 C 0.5252(10) 0.6939(4) 0.1794(5) 0.124(5) Uani 0.584(11) 1 d D U P G 1
H84A H 0.485295 0.669627 0.170276 0.185 Uiso 0.584(11) 1 calc R U P G 1
H84B H 0.558975 0.689571 0.163530 0.185 Uiso 0.584(11) 1 calc R U P G 1
H84C H 0.544253 0.690850 0.205333 0.185 Uiso 0.584(11) 1 calc R U P G 1
C185 C 0.5609(6) 0.7827(4) 0.1913(4) 0.081(3) Uani 0.584(11) 1 d D U P G 1
H85G H 0.596240 0.779571 0.176258 0.122 Uiso 0.584(11) 1 calc R U P G 1
H85H H 0.544046 0.812708 0.188576 0.122 Uiso 0.584(11) 1 calc R U P G 1
H85I H 0.579524 0.782288 0.217713 0.122 Uiso 0.584(11) 1 calc R U P G 1
C186 C 0.4785(9) 0.7460(8) 0.1353(4) 0.132(5) Uani 0.584(11) 1 d D U P G 1
H86G H 0.441050 0.720121 0.125172 0.199 Uiso 0.584(11) 1 calc R U P G 1
H86H H 0.462892 0.776428 0.133077 0.199 Uiso 0.584(11) 1 calc R U P G 1
H86I H 0.515205 0.743113 0.121220 0.199 Uiso 0.584(11) 1 calc R U P G 1
C84Y C 0.5735(8) 0.7345(8) 0.2037(5) 0.110(5) Uani 0.416(11) 1 d D U P G 2
H84D H 0.564480 0.705738 0.215169 0.165 Uiso 0.416(11) 1 calc R U P G 2
H84E H 0.607811 0.730738 0.188098 0.165 Uiso 0.416(11) 1 calc R U P G 2
H84F H 0.589813 0.761686 0.223482 0.165 Uiso 0.416(11) 1 calc R U P G 2
C85Y C 0.5220(14) 0.7865(6) 0.1619(7) 0.128(6) Uani 0.416(11) 1 d D U P G 2
H85J H 0.557966 0.782579 0.147390 0.193 Uiso 0.416(11) 1 calc R U P G 2
H85K H 0.481961 0.792544 0.145316 0.193 Uiso 0.416(11) 1 calc R U P G 2
H85L H 0.537472 0.813339 0.182059 0.193 Uiso 0.416(11) 1 calc R U P G 2
C86Y C 0.4879(11) 0.6962(6) 0.1509(6) 0.092(5) Uani 0.416(11) 1 d D U P G 2
H86J H 0.477545 0.669880 0.164771 0.138 Uiso 0.416(11) 1 calc R U P G 2
H86K H 0.448710 0.697493 0.131667 0.138 Uiso 0.416(11) 1 calc R U P G 2
H86L H 0.526638 0.691301 0.138844 0.138 Uiso 0.416(11) 1 calc R U P G 2
C187 C 0.2613(4) 0.7543(3) 0.1844(2) 0.082(2) Uani 1 1 d . . . . .
H87G H 0.238073 0.773923 0.200712 0.099 Uiso 1 1 calc R U . . .
H87H H 0.263569 0.768866 0.161381 0.099 Uiso 1 1 calc R U . . .
C188 C 0.1773(4) 0.6864(2) 0.19497(18) 0.0762(18) Uani 1 1 d . . . . .
C189 C 0.2217(4) 0.7050(3) 0.1741(2) 0.083(2) Uani 1 1 d . . . . .
C190 C 0.2306(5) 0.6747(3) 0.1422(2) 0.102(3) Uani 1 1 d . . . . .
H190 H 0.260780 0.686468 0.127045 0.122 Uiso 1 1 calc R U . . .
C191 C 0.1967(6) 0.6281(3) 0.1323(2) 0.106(3) Uani 1 1 d . . . . .
C192 C 0.1502(5) 0.6130(3) 0.1530(3) 0.103(3) Uani 1 1 d . . . . .
H192 H 0.125123 0.581980 0.145936 0.123 Uiso 1 1 calc R U . . .
C193 C 0.1379(5) 0.6417(3) 0.1847(2) 0.091(2) Uani 1 1 d . . . . .
C194 C 0.2103(6) 0.5954(3) 0.0990(3) 0.114(3) Uani 1 1 d D . . . .
C195 C 0.1440(8) 0.5917(5) 0.0677(3) 0.167(6) Uani 1 1 d . . . . .
H95A H 0.104082 0.580537 0.077926 0.250 Uiso 1 1 calc R U . . .
H95B H 0.146947 0.569285 0.045790 0.250 Uiso 1 1 calc R U . . .
H95C H 0.140337 0.622926 0.060185 0.250 Uiso 1 1 calc R U . . .
C196 C 0.2173(6) 0.5470(3) 0.1090(3) 0.127(4) Uani 1 1 d . . . . .
H96D H 0.175441 0.533073 0.116100 0.191 Uiso 1 1 calc R U . . .
H96E H 0.254869 0.549589 0.130101 0.191 Uiso 1 1 calc R U . . .
H96F H 0.226182 0.526871 0.087317 0.191 Uiso 1 1 calc R U . . .
C197 C 0.2680(9) 0.6157(4) 0.0832(4) 0.204(9) Uani 1 1 d D . . . .
H97D H 0.256171 0.642504 0.070709 0.307 Uiso 1 1 calc R U . . .
H97E H 0.279177 0.591474 0.065025 0.307 Uiso 1 1 calc R U . . .
H97F H 0.307078 0.626677 0.103469 0.307 Uiso 1 1 calc R U . . .
C198 C 0.0866(4) 0.6244(3) 0.2064(2) 0.086(2) Uani 1 1 d . . . . .
H98D H 0.107097 0.630737 0.233389 0.103 Uiso 1 1 calc R U . . .
H98E H 0.074483 0.589611 0.199372 0.103 Uiso 1 1 calc R U . . .
C199 C -0.0086(4) 0.6574(2) 0.23116(17) 0.0699(17) Uani 1 1 d . . . . .
C200 C 0.0230(4) 0.6459(2) 0.20101(19) 0.0772(19) Uani 1 1 d . . . . .
C201 C -0.0059(5) 0.6548(3) 0.1656(2) 0.090(2) Uani 1 1 d . . . . .
H201 H 0.015650 0.647687 0.144840 0.108 Uiso 1 1 calc R U . . .
C202 C -0.0656(6) 0.6739(3) 0.1600(2) 0.098(3) Uani 1 1 d . . . . .
C203 C -0.0990(4) 0.6805(3) 0.1901(2) 0.085(2) Uani 1 1 d . . . . .
H203 H -0.141956 0.690514 0.185888 0.103 Uiso 1 1 calc R U . . .
C204 C -0.0722(4) 0.6731(2) 0.22646(19) 0.0717(17) Uani 1 1 d . . . . .
C205 C -0.0953(5) 0.6885(4) 0.1227(2) 0.116(3) Uani 1 1 d . . . . .
C206 C -0.0864(8) 0.7417(5) 0.1265(4) 0.168(6) Uani 1 1 d . . . . .
H06A H -0.109155 0.751193 0.103437 0.253 Uiso 1 1 calc R U . . .
H06B H -0.038212 0.754516 0.130910 0.253 Uiso 1 1 calc R U . . .
H06C H -0.106134 0.754113 0.147735 0.253 Uiso 1 1 calc R U . . .
C207 C -0.1691(5) 0.6663(4) 0.1101(3) 0.119(3) Uani 1 1 d . . . . .
H07D H -0.173066 0.631751 0.108138 0.178 Uiso 1 1 calc R U . . .
H07E H -0.186330 0.674882 0.085517 0.178 Uiso 1 1 calc R U . . .
H07F H -0.195531 0.677977 0.128388 0.178 Uiso 1 1 calc R U . . .
C208 C -0.0544(6) 0.6707(6) 0.0918(3) 0.170(6) Uani 1 1 d . . . . .
H08D H -0.050542 0.637253 0.092621 0.255 Uiso 1 1 calc R U . . .
H08E H -0.009148 0.689520 0.096773 0.255 Uiso 1 1 calc R U . . .
H08F H -0.078081 0.674349 0.066963 0.255 Uiso 1 1 calc R U . . .
C209 C -0.1070(4) 0.6827(2) 0.25893(18) 0.0736(18) Uani 1 1 d . . . . .
H09D H -0.089352 0.665472 0.279372 0.088 Uiso 1 1 calc R U . . .
H09E H -0.156031 0.671150 0.251080 0.088 Uiso 1 1 calc R U . . .
C210 C -0.0356(3) 0.7575(2) 0.29657(16) 0.0578(13) Uani 1 1 d . . . . .
C211 C -0.0953(3) 0.7356(2) 0.27302(17) 0.0658(15) Uani 1 1 d . . . . .
C212 C -0.1408(3) 0.7639(2) 0.2595(2) 0.0737(17) Uani 1 1 d . . . . .
H212 H -0.182513 0.749352 0.244069 0.088 Uiso 1 1 calc R U . . .
C213 C -0.1275(3) 0.8129(2) 0.2677(2) 0.0714(16) Uani 1 1 d . . . . .
C214 C -0.0677(3) 0.8334(2) 0.29105(17) 0.0623(14) Uani 1 1 d . . . . .
H214 H -0.058456 0.866874 0.297304 0.075 Uiso 1 1 calc R U . . .
C215 C -0.0198(3) 0.8062(2) 0.30598(15) 0.0542(12) Uani 1 1 d . . . . .
C216 C -0.1773(4) 0.8434(3) 0.2495(2) 0.091(2) Uani 1 1 d . . . . .
C217 C -0.1732(5) 0.8909(3) 0.2724(3) 0.122(4) Uani 1 1 d . . . . .
H17A H -0.127421 0.908464 0.275419 0.182 Uiso 1 1 calc R U . . .
H17B H -0.183723 0.886603 0.297114 0.182 Uiso 1 1 calc R U . . .
H17C H -0.205595 0.908638 0.259613 0.182 Uiso 1 1 calc R U . . .
C218 C -0.2495(4) 0.8190(3) 0.2410(3) 0.116(3) Uani 1 1 d . . . . .
H18G H -0.255106 0.792805 0.220362 0.173 Uiso 1 1 calc R U . . .
H18H H -0.279373 0.841682 0.233789 0.173 Uiso 1 1 calc R U . . .
H18I H -0.261028 0.806544 0.263359 0.173 Uiso 1 1 calc R U . . .
C219 C -0.1578(8) 0.8516(6) 0.2110(4) 0.175(6) Uani 1 1 d . . . . .
H19M H -0.112525 0.870255 0.215223 0.262 Uiso 1 1 calc R U . . .
H19N H -0.190397 0.868763 0.197685 0.262 Uiso 1 1 calc R U . . .
H19O H -0.158103 0.820972 0.195950 0.262 Uiso 1 1 calc R U . . .
C220 C 0.0477(3) 0.83014(19) 0.32966(15) 0.0542(12) Uani 1 1 d . . . . .
H20M H 0.077308 0.805839 0.333667 0.065 Uiso 1 1 calc R U . . .
H20N H 0.069592 0.853072 0.315507 0.065 Uiso 1 1 calc R U . . .
C221 C 0.0576(3) 0.83632(18) 0.40036(15) 0.0511(12) Uani 1 1 d . . . . .
C222 C 0.0423(3) 0.85585(18) 0.36744(15) 0.0523(12) Uani 1 1 d . . . . .
C223 C 0.0238(3) 0.90055(19) 0.37073(16) 0.0546(13) Uani 1 1 d . . . . .
H223 H 0.015321 0.914749 0.348612 0.066 Uiso 1 1 calc R U . . .
C224 C 0.0169(3) 0.92601(19) 0.40454(17) 0.0567(13) Uani 1 1 d . . . . .
C225 C 0.0312(3) 0.9041(2) 0.43638(16) 0.0543(12) Uani 1 1 d . . . . .
H225 H 0.026203 0.920071 0.459866 0.065 Uiso 1 1 calc R U . . .
C226 C 0.0523(3) 0.86031(19) 0.43533(15) 0.0509(12) Uani 1 1 d . . . . .
C227 C -0.0037(3) 0.9755(2) 0.40564(18) 0.0646(15) Uani 1 1 d . . . . .
C228 C -0.0132(4) 0.9958(2) 0.44456(19) 0.0713(17) Uani 1 1 d . . . . .
H28A H 0.026597 0.993399 0.463040 0.107 Uiso 1 1 calc R U . . .
H28B H -0.053334 0.977876 0.450731 0.107 Uiso 1 1 calc R U . . .
H28C H -0.018791 1.029111 0.444965 0.107 Uiso 1 1 calc R U . . .
C229 C -0.0690(4) 0.9726(2) 0.3777(2) 0.0754(18) Uani 1 1 d . . . . .
H29D H -0.062280 0.960504 0.352556 0.113 Uiso 1 1 calc R U . . .
H29E H -0.081830 1.004234 0.377727 0.113 Uiso 1 1 calc R U . . .
H29F H -0.104808 0.951229 0.384865 0.113 Uiso 1 1 calc R U . . .
C230 C 0.0530(4) 1.0086(2) 0.3939(2) 0.0799(19) Uani 1 1 d . . . . .
H30G H 0.060296 0.995473 0.369152 0.120 Uiso 1 1 calc R U . . .
H30H H 0.094734 1.011249 0.412317 0.120 Uiso 1 1 calc R U . . .
H30I H 0.039885 1.040031 0.392910 0.120 Uiso 1 1 calc R U . . .
C231 C 0.0732(3) 0.84018(18) 0.47141(15) 0.0494(11) Uani 1 1 d . . . . .
H31G H 0.045221 0.849877 0.489908 0.059 Uiso 1 1 calc R U . . .
H31H H 0.065623 0.805143 0.466188 0.059 Uiso 1 1 calc R U . . .
C232 C 0.1980(3) 0.83237(17) 0.47903(14) 0.0483(11) Uani 1 1 d . . . . .
C233 C 0.1471(3) 0.85809(18) 0.48747(14) 0.0467(11) Uani 1 1 d . . . . .
C234 C 0.1665(3) 0.90269(18) 0.50846(14) 0.0490(11) Uani 1 1 d . . . . .
H234 H 0.132469 0.920372 0.514432 0.059 Uiso 1 1 calc R U . . .
C235 C 0.2340(3) 0.92272(17) 0.52120(14) 0.0468(11) Uani 1 1 d . . . . .
C236 C 0.2824(3) 0.89439(17) 0.51363(14) 0.0470(11) Uani 1 1 d . . . . .
H236 H 0.328721 0.906407 0.523034 0.056 Uiso 1 1 calc R U . . .
C237 C 0.2653(3) 0.84908(17) 0.49275(14) 0.0453(11) Uani 1 1 d . . . . .
C238 C 0.2527(3) 0.97419(18) 0.54051(16) 0.0525(12) Uani 1 1 d . . . . .
C239 C 0.3282(3) 0.98848(19) 0.55247(18) 0.0606(14) Uani 1 1 d . . . . .
H39A H 0.349809 0.984847 0.530422 0.091 Uiso 1 1 calc R U . . .
H39B H 0.345506 0.968235 0.570341 0.091 Uiso 1 1 calc R U . . .
H39C H 0.338258 1.021623 0.564415 0.091 Uiso 1 1 calc R U . . .
C240 C 0.2182(4) 0.9822(2) 0.57415(19) 0.0726(17) Uani 1 1 d . . . . .
H40D H 0.170005 0.969379 0.566796 0.109 Uiso 1 1 calc R U . . .
H40E H 0.223580 1.016232 0.583060 0.109 Uiso 1 1 calc R U . . .
H40F H 0.238648 0.966133 0.594275 0.109 Uiso 1 1 calc R U . . .
C241 C 0.2280(3) 1.0056(2) 0.51138(19) 0.0671(16) Uani 1 1 d . . . . .
H41G H 0.249873 1.000358 0.489569 0.101 Uiso 1 1 calc R U . . .
H41H H 0.239491 1.038981 0.522644 0.101 Uiso 1 1 calc R U . . .
H41I H 0.178945 0.997404 0.503435 0.101 Uiso 1 1 calc R U . . .
C242 C 0.3208(3) 0.82021(17) 0.48622(16) 0.0486(11) Uani 1 1 d . . . . .
H42G H 0.302281 0.793528 0.465791 0.058 Uiso 1 1 calc R U . . .
H42H H 0.335941 0.806706 0.509257 0.058 Uiso 1 1 calc R U . . .
C243 C 0.3765(3) 0.86210(18) 0.43954(15) 0.0495(12) Uani 1 1 d . . . . .
C244 C 0.3813(3) 0.84959(17) 0.47586(15) 0.0478(11) Uani 1 1 d . . . . .
C245 C 0.4398(3) 0.86615(17) 0.50197(15) 0.0488(11) Uani 1 1 d . . . . .
H245 H 0.443078 0.857472 0.526410 0.059 Uiso 1 1 calc R U . . .
C246 C 0.4945(3) 0.89544(18) 0.49333(15) 0.0510(12) Uani 1 1 d . . . . .
C247 C 0.4870(3) 0.90750(19) 0.45764(16) 0.0529(12) Uani 1 1 d . . . . .
H247 H 0.523040 0.927779 0.451378 0.064 Uiso 1 1 calc R U . . .
C248 C 0.4295(3) 0.89148(17) 0.43033(16) 0.0512(12) Uani 1 1 d . . . . .
C249 C 0.5587(3) 0.9162(2) 0.52283(17) 0.0583(13) Uani 1 1 d . . . . .
C250 C 0.6209(3) 0.9058(3) 0.5069(2) 0.0792(19) Uani 1 1 d . . . . .
H50A H 0.620104 0.917857 0.482925 0.119 Uiso 1 1 calc R U . . .
H50B H 0.620870 0.871514 0.503076 0.119 Uiso 1 1 calc R U . . .
H50C H 0.661718 0.921339 0.524612 0.119 Uiso 1 1 calc R U . . .
C251 C 0.5595(4) 0.8959(3) 0.5593(2) 0.081(2) Uani 1 1 d . . . . .
H51G H 0.562532 0.862079 0.554853 0.121 Uiso 1 1 calc R U . . .
H51H H 0.517854 0.900139 0.568643 0.121 Uiso 1 1 calc R U . . .
H51I H 0.598478 0.912409 0.577857 0.121 Uiso 1 1 calc R U . . .
C252 C 0.5624(4) 0.9701(2) 0.5313(2) 0.0754(18) Uani 1 1 d . . . . .
H52M H 0.559524 0.983544 0.507789 0.113 Uiso 1 1 calc R U . . .
H52N H 0.605270 0.983770 0.547916 0.113 Uiso 1 1 calc R U . . .
H52O H 0.524829 0.977280 0.543546 0.113 Uiso 1 1 calc R U . . .
C253 C 0.4246(3) 0.9064(2) 0.39165(16) 0.0596(14) Uani 1 1 d . . . . .
H53M H 0.444502 0.940241 0.394401 0.071 Uiso 1 1 calc R U . . .
H53N H 0.376291 0.903454 0.380167 0.071 Uiso 1 1 calc R U . . .
C254 C 0.4304(3) 0.8323(2) 0.34752(17) 0.0625(14) Uani 1 1 d . . . . .
C255 C 0.4600(3) 0.8775(2) 0.36500(16) 0.0620(14) Uani 1 1 d . . . . .
C256 C 0.5235(4) 0.8941(3) 0.3589(2) 0.0767(18) Uani 1 1 d . . . . .
H256 H 0.545017 0.924714 0.371025 0.092 Uiso 1 1 calc R U . . .
C257 C 0.5575(4) 0.8677(3) 0.3356(2) 0.081(2) Uani 1 1 d . . . . .
C258 C 0.5245(4) 0.8237(3) 0.3187(2) 0.086(2) Uani 1 1 d . . . . .
H258 H 0.546657 0.805295 0.302639 0.103 Uiso 1 1 calc R U . . .
C259 C 0.4609(3) 0.8047(2) 0.32349(18) 0.0681(16) Uani 1 1 d . . . . .
C260 C 0.6282(4) 0.8863(3) 0.3284(3) 0.098(3) Uani 1 1 d . . . . .
C261 C 0.6235(6) 0.8870(6) 0.2869(4) 0.168(6) Uani 1 1 d . . . . .
H61A H 0.605038 0.855234 0.273351 0.252 Uiso 1 1 calc R U . . .
H61B H 0.668566 0.896740 0.281597 0.252 Uiso 1 1 calc R U . . .
H61C H 0.593805 0.909432 0.278883 0.252 Uiso 1 1 calc R U . . .
C262 C 0.6780(7) 0.8514(7) 0.3372(5) 0.203(8) Uani 1 1 d . . . . .
H62D H 0.702955 0.860559 0.363020 0.305 Uiso 1 1 calc R U . . .
H62E H 0.709864 0.852188 0.319782 0.305 Uiso 1 1 calc R U . . .
H62F H 0.652970 0.819274 0.334507 0.305 Uiso 1 1 calc R U . . .
C263 C 0.6553(8) 0.9343(6) 0.3472(6) 0.256(13) Uani 1 1 d . . . . .
H63J H 0.650671 0.936724 0.373616 0.384 Uiso 1 1 calc R U . . .
H63K H 0.630230 0.956799 0.335030 0.384 Uiso 1 1 calc R U . . .
H63L H 0.703064 0.941519 0.345517 0.384 Uiso 1 1 calc R U . . .
C264 C 0.4295(3) 0.7557(2) 0.3040(2) 0.0723(17) Uani 1 1 d . . . . .
H64J H 0.388096 0.745718 0.313874 0.087 Uiso 1 1 calc R U . . .
H64K H 0.461324 0.733395 0.310202 0.087 Uiso 1 1 calc R U . . .
C265 C 0.1229(4) 0.4763(2) 0.3639(2) 0.0734(18) Uani 1 1 d . . . . .
C266 C 0.0946(4) 0.4671(2) 0.3953(2) 0.0762(18) Uani 1 1 d . . . . .
C267 C 0.0611(4) 0.4216(3) 0.3963(2) 0.087(2) Uani 1 1 d . . . . .
H267 H 0.041316 0.416132 0.417498 0.105 Uiso 1 1 calc R U . . .
C268 C 0.0557(5) 0.3847(3) 0.3680(3) 0.093(2) Uani 1 1 d . . . . .
C269 C 0.0885(5) 0.3944(3) 0.3375(3) 0.097(3) Uani 1 1 d . . . . .
H269 H 0.088925 0.368889 0.318463 0.116 Uiso 1 1 calc R U . . .
C270 C 0.1206(4) 0.4402(2) 0.3341(2) 0.081(2) Uani 1 1 d . . . . .
C271 C 0.0193(5) 0.3337(3) 0.3692(2) 0.094(2) Uani 1 1 d . . . . .
C272 C -0.0230(5) 0.3343(3) 0.3990(3) 0.104(3) Uani 1 1 d . . . . .
H72A H -0.056741 0.355111 0.393891 0.157 Uiso 1 1 calc R U . . .
H72B H 0.005825 0.345963 0.423469 0.157 Uiso 1 1 calc R U . . .
H72C H -0.045842 0.302081 0.399049 0.157 Uiso 1 1 calc R U . . .
C273 C 0.0760(6) 0.3044(3) 0.3774(3) 0.126(4) Uani 1 1 d . . . . .
H73D H 0.098917 0.301120 0.355836 0.190 Uiso 1 1 calc R U . . .
H73E H 0.056961 0.272976 0.381918 0.190 Uiso 1 1 calc R U . . .
H73F H 0.108407 0.320404 0.399652 0.190 Uiso 1 1 calc R U . . .
C274 C -0.0252(6) 0.3149(3) 0.3308(3) 0.121(3) Uani 1 1 d . . . . .
H74G H 0.003175 0.312861 0.311609 0.181 Uiso 1 1 calc R U . . .
H74H H -0.057501 0.336561 0.324840 0.181 Uiso 1 1 calc R U . . .
H74I H -0.049780 0.283443 0.331417 0.181 Uiso 1 1 calc R U . . .
C275 C 0.1413(4) 0.4506(3) 0.2973(3) 0.094(2) Uani 1 1 d . . . . .
H75G H 0.173930 0.480312 0.301689 0.112 Uiso 1 1 calc R U . . .
H75H H 0.163132 0.424513 0.286869 0.112 Uiso 1 1 calc R U . . .
C276 C 0.0527(3) 0.4979(2) 0.27123(18) 0.0662(16) Uani 1 1 d . . . . .
C277 C 0.0790(4) 0.4552(2) 0.2703(2) 0.0730(17) Uani 1 1 d . . . . .
C278 C 0.0413(5) 0.4162(2) 0.2461(2) 0.083(2) Uani 1 1 d . . . . .
H278 H 0.059151 0.387315 0.244832 0.099 Uiso 1 1 calc R U . . .
C279 C -0.0201(5) 0.4168(2) 0.2240(2) 0.082(2) Uani 1 1 d . . . . .
C280 C -0.0441(4) 0.4605(2) 0.22622(18) 0.0731(18) Uani 1 1 d . . . . .
H280 H -0.086381 0.462315 0.211391 0.088 Uiso 1 1 calc R U . . .
C281 C -0.0080(4) 0.5014(2) 0.24942(17) 0.0650(15) Uani 1 1 d . . . . .
C282 C -0.0583(6) 0.3720(3) 0.1987(3) 0.110(3) Uani 1 1 d . . . . .
C283 C -0.0728(6) 0.3333(3) 0.2223(3) 0.123(4) Uani 1 1 d . . . . .
H83A H -0.030185 0.327305 0.236447 0.185 Uiso 1 1 calc R U . . .
H83B H -0.095736 0.304215 0.205866 0.185 Uiso 1 1 calc R U . . .
H83C H -0.101664 0.343287 0.239772 0.185 Uiso 1 1 calc R U . . .
C284 C -0.0101(8) 0.3559(3) 0.1707(3) 0.163(6) Uani 1 1 d . . . . .
H84G H 0.030929 0.347909 0.185105 0.244 Uiso 1 1 calc R U . . .
H84H H 0.002197 0.381815 0.156788 0.244 Uiso 1 1 calc R U . . .
H84I H -0.033723 0.328063 0.152995 0.244 Uiso 1 1 calc R U . . .
C285 C -0.1240(7) 0.3812(3) 0.1756(3) 0.152(5) Uani 1 1 d . . . . .
H85M H -0.145188 0.352491 0.158200 0.228 Uiso 1 1 calc R U . . .
H85N H -0.114007 0.407193 0.161376 0.228 Uiso 1 1 calc R U . . .
H85O H -0.154706 0.389726 0.192448 0.228 Uiso 1 1 calc R U . . .
C286 C -0.0348(3) 0.5480(2) 0.24883(18) 0.0670(16) Uani 1 1 d . . . . .
H86M H -0.007435 0.570940 0.269968 0.080 Uiso 1 1 calc R U . . .
H86N H -0.027192 0.560073 0.225371 0.080 Uiso 1 1 calc R U . . .
C287 C -0.1283(3) 0.55062(19) 0.28583(18) 0.0604(14) Uani 1 1 d . . . . .
C288 C -0.1083(4) 0.5477(2) 0.25132(18) 0.0682(16) Uani 1 1 d . . . . .
C289 C -0.1552(4) 0.5478(2) 0.21971(19) 0.0722(17) Uani 1 1 d . . . . .
H289 H -0.140882 0.546644 0.196164 0.087 Uiso 1 1 calc R U . . .
C290 C -0.2232(4) 0.5494(2) 0.2209(2) 0.0779(19) Uani 1 1 d . . . . .
C291 C -0.2410(4) 0.5514(2) 0.2563(2) 0.0750(18) Uani 1 1 d . . . . .
H291 H -0.286950 0.552248 0.257901 0.090 Uiso 1 1 calc R U . . .
C292 C -0.1956(3) 0.5521(2) 0.28917(18) 0.0686(16) Uani 1 1 d . . . . .
C293 C -0.2744(5) 0.5511(3) 0.1858(2) 0.104(2) Uani 1 1 d D U . . .
C294 C -0.2590(16) 0.5996(8) 0.1714(9) 0.137(8) Uani 0.54(4) 1 d D U P H 1
H94A H -0.211387 0.605518 0.169040 0.206 Uiso 0.54(4) 1 calc R U P H 1
H94B H -0.287533 0.598790 0.146856 0.206 Uiso 0.54(4) 1 calc R U P H 1
H94C H -0.268440 0.625031 0.189262 0.206 Uiso 0.54(4) 1 calc R U P H 1
C295 C -0.3470(9) 0.5407(10) 0.1898(9) 0.096(6) Uani 0.54(4) 1 d D U P H 1
H95D H -0.376205 0.542568 0.165970 0.144 Uiso 0.54(4) 1 calc R U P H 1
H95E H -0.356372 0.508833 0.196423 0.144 Uiso 0.54(4) 1 calc R U P H 1
H95F H -0.355943 0.563983 0.209537 0.144 Uiso 0.54(4) 1 calc R U P H 1
C296 C -0.2628(10) 0.5108(8) 0.1540(5) 0.101(5) Uani 0.54(4) 1 d D U P H 1
H96G H -0.215755 0.516291 0.150521 0.151 Uiso 0.54(4) 1 calc R U P H 1
H96H H -0.272648 0.479643 0.161864 0.151 Uiso 0.54(4) 1 calc R U P H 1
H96I H -0.292855 0.511939 0.130373 0.151 Uiso 0.54(4) 1 calc R U P H 1
C94X C -0.2848(16) 0.6047(5) 0.1894(9) 0.118(7) Uani 0.46(4) 1 d D U P H 2
H94D H -0.317452 0.609388 0.167719 0.177 Uiso 0.46(4) 1 calc R U P H 2
H94E H -0.301917 0.613217 0.212476 0.177 Uiso 0.46(4) 1 calc R U P H 2
H94F H -0.241648 0.624901 0.190192 0.177 Uiso 0.46(4) 1 calc R U P H 2
C95X C -0.3426(10) 0.5239(9) 0.1891(11) 0.085(6) Uani 0.46(4) 1 d D U P H 2
H95G H -0.375867 0.524791 0.166647 0.128 Uiso 0.46(4) 1 calc R U P H 2
H95H H -0.337956 0.490930 0.191629 0.128 Uiso 0.46(4) 1 calc R U P H 2
H95I H -0.357626 0.538592 0.211309 0.128 Uiso 0.46(4) 1 calc R U P H 2
C96X C -0.2532(16) 0.5326(14) 0.1488(6) 0.126(7) Uani 0.46(4) 1 d D U P H 2
H96J H -0.288487 0.534790 0.127622 0.190 Uiso 0.46(4) 1 calc R U P H 2
H96K H -0.210838 0.551703 0.146484 0.190 Uiso 0.46(4) 1 calc R U P H 2
H96L H -0.246696 0.499452 0.148824 0.190 Uiso 0.46(4) 1 calc R U P H 2
C297 C -0.2192(3) 0.5561(2) 0.32596(19) 0.0682(16) Uani 1 1 d . . . . .
H97G H -0.187527 0.543703 0.344569 0.082 Uiso 1 1 calc R U . . .
H97H H -0.264192 0.536567 0.322967 0.082 Uiso 1 1 calc R U . . .
C298 C -0.1664(3) 0.6382(2) 0.35831(16) 0.0553(13) Uani 1 1 d . . . . .
C299 C -0.2235(3) 0.6069(2) 0.34024(18) 0.0656(15) Uani 1 1 d . . . . .
C300 C -0.2845(4) 0.6239(3) 0.3344(2) 0.093(2) Uani 1 1 d . . . . .
H300 H -0.324635 0.603081 0.322732 0.111 Uiso 1 1 calc R U . . .
C301 C -0.2870(5) 0.6718(4) 0.3457(3) 0.116(4) Uani 1 1 d . . . . .
C302 C -0.2276(4) 0.7017(3) 0.3619(2) 0.102(3) Uani 1 1 d . . . . .
H302 H -0.229632 0.734223 0.369070 0.122 Uiso 1 1 calc R U . . .
C303 C -0.1648(3) 0.6865(2) 0.36807(17) 0.0660(15) Uani 1 1 d . . . . .
C304 C -0.3576(6) 0.6865(4) 0.3405(4) 0.173(7) Uani 1 1 d D . . . .
C305 C -0.3736(9) 0.6954(7) 0.3000(4) 0.241(12) Uani 1 1 d D . . . .
H05A H -0.373053 0.666310 0.283139 0.361 Uiso 1 1 calc R U . . .
H05B H -0.418423 0.704831 0.295162 0.361 Uiso 1 1 calc R U . . .
H05C H -0.339730 0.720675 0.295727 0.361 Uiso 1 1 calc R U . . .
C306 C -0.3592(7) 0.7328(5) 0.3655(4) 0.210(9) Uani 1 1 d D . . . .
H06D H -0.340434 0.730449 0.391628 0.316 Uiso 1 1 calc R U . . .
H06E H -0.405877 0.738709 0.363756 0.316 Uiso 1 1 calc R U . . .
H06F H -0.332162 0.759031 0.357280 0.316 Uiso 1 1 calc R U . . .
C307 C -0.4136(7) 0.6490(7) 0.3489(6) 0.250(12) Uani 1 1 d D . . . .
H07G H -0.420779 0.620705 0.329994 0.375 Uiso 1 1 calc R U . . .
H07H H -0.455641 0.662277 0.348118 0.375 Uiso 1 1 calc R U . . .
H07I H -0.399558 0.640423 0.373847 0.375 Uiso 1 1 calc R U . . .
C308 C -0.1006(3) 0.7204(2) 0.38491(17) 0.0622(14) Uani 1 1 d . . . . .
H08G H -0.061939 0.702730 0.385132 0.075 Uiso 1 1 calc R U . . .
H08H H -0.094558 0.745001 0.368497 0.075 Uiso 1 1 calc R U . . .
C309 C -0.0733(3) 0.72548(18) 0.45548(17) 0.0530(12) Uani 1 1 d . . . . .
C310 C -0.0985(3) 0.7444(2) 0.42408(18) 0.0584(13) Uani 1 1 d . . . . .
C311 C -0.1230(3) 0.7872(2) 0.42975(18) 0.0619(14) Uani 1 1 d . . . . .
H311 H -0.138444 0.801600 0.408526 0.074 Uiso 1 1 calc R U . . .
C312 C -0.1256(3) 0.8098(2) 0.46534(18) 0.0626(14) Uani 1 1 d . . . . .
C313 C -0.1024(3) 0.7884(2) 0.49576(18) 0.0600(14) Uani 1 1 d . . . . .
H313 H -0.105606 0.802609 0.520146 0.072 Uiso 1 1 calc R U . . .
C314 C -0.0744(3) 0.74674(19) 0.49205(17) 0.0557(13) Uani 1 1 d . . . . .
C315 C -0.1562(3) 0.8562(2) 0.4711(2) 0.0722(17) Uani 1 1 d . . . . .
C316 C -0.1084(4) 0.8918(2) 0.5012(2) 0.084(2) Uani 1 1 d . . . . .
H16A H -0.063660 0.896587 0.494259 0.126 Uiso 1 1 calc R U . . .
H16B H -0.104977 0.879712 0.525268 0.126 Uiso 1 1 calc R U . . .
H16C H -0.125743 0.921963 0.503329 0.126 Uiso 1 1 calc R U . . .
C317 C -0.2233(4) 0.8447(3) 0.4829(3) 0.110(3) Uani 1 1 d . . . . .
H17D H -0.217288 0.829596 0.505647 0.165 Uiso 1 1 calc R U . . .
H17E H -0.254375 0.823058 0.462750 0.165 Uiso 1 1 calc R U . . .
H17F H -0.242109 0.873942 0.488048 0.165 Uiso 1 1 calc R U . . .
C318 C -0.1642(4) 0.8784(3) 0.4354(2) 0.092(2) Uani 1 1 d . . . . .
H18J H -0.122785 0.878686 0.424923 0.138 Uiso 1 1 calc R U . . .
H18K H -0.172930 0.910923 0.440977 0.138 Uiso 1 1 calc R U . . .
H18L H -0.202210 0.859870 0.417103 0.138 Uiso 1 1 calc R U . . .
C319 C -0.0469(3) 0.7266(2) 0.52678(17) 0.0602(14) Uani 1 1 d . . . . .
H19P H -0.075971 0.731591 0.545702 0.072 Uiso 1 1 calc R U . . .
H19Q H -0.048437 0.692024 0.520210 0.072 Uiso 1 1 calc R U . . .
C320 C 0.0798(3) 0.73269(18) 0.53076(15) 0.0542(13) Uani 1 1 d . . . . .
C321 C 0.0244(3) 0.74905(19) 0.54350(16) 0.0546(13) Uani 1 1 d . . . . .
C322 C 0.0382(3) 0.7867(2) 0.57254(16) 0.0613(14) Uani 1 1 d . . . . .
H322 H 0.001377 0.798016 0.581763 0.074 Uiso 1 1 calc R U . . .
C323 C 0.1036(3) 0.8089(2) 0.58898(17) 0.0611(14) Uani 1 1 d . . . . .
C324 C 0.1561(3) 0.7921(2) 0.57404(17) 0.0616(14) Uani 1 1 d . . . . .
H324 H 0.201010 0.807388 0.583873 0.074 Uiso 1 1 calc R U . . .
C325 C 0.1459(3) 0.75411(19) 0.54544(16) 0.0563(13) Uani 1 1 d . . . . .
C326 C 0.1148(4) 0.8490(2) 0.62170(19) 0.0719(17) Uani 1 1 d . . . . .
C327 C 0.1897(4) 0.8704(3) 0.6338(2) 0.094(2) Uani 1 1 d . . . . .
H27A H 0.194540 0.897556 0.653498 0.141 Uiso 1 1 calc R U . . .
H27B H 0.207171 0.880747 0.612177 0.141 Uiso 1 1 calc R U . . .
H27C H 0.215104 0.846412 0.643434 0.141 Uiso 1 1 calc R U . . .
C328 C 0.0903(6) 0.8299(3) 0.6550(2) 0.110(3) Uani 1 1 d . . . . .
H28D H 0.098175 0.855452 0.676294 0.165 Uiso 1 1 calc R U . . .
H28E H 0.114964 0.804341 0.661977 0.165 Uiso 1 1 calc R U . . .
H28F H 0.041890 0.817653 0.648161 0.165 Uiso 1 1 calc R U . . .
C329 C 0.0761(5) 0.8887(3) 0.6099(3) 0.100(3) Uani 1 1 d . . . . .
H29G H 0.079992 0.913255 0.631521 0.149 Uiso 1 1 calc R U . . .
H29H H 0.028440 0.875623 0.600587 0.149 Uiso 1 1 calc R U . . .
H29I H 0.095217 0.902561 0.589959 0.149 Uiso 1 1 calc R U . . .
C330 C 0.2039(3) 0.73794(19) 0.52934(17) 0.0581(13) Uani 1 1 d . . . . .
H30J H 0.241422 0.764880 0.533802 0.070 Uiso 1 1 calc R U . . .
H30K H 0.189471 0.729141 0.501848 0.070 Uiso 1 1 calc R U . . .
C331 C 0.2575(3) 0.66368(19) 0.52147(17) 0.0564(13) Uani 1 1 d . . . . .
C332 C 0.2305(3) 0.6959(2) 0.54541(18) 0.0601(14) Uani 1 1 d . . . . .
C333 C 0.2339(3) 0.6900(2) 0.58214(18) 0.0640(15) Uani 1 1 d . . . . .
H333 H 0.215746 0.711652 0.597926 0.077 Uiso 1 1 calc R U . . .
C334 C 0.2625(3) 0.6539(2) 0.59780(18) 0.0694(16) Uani 1 1 d . . . . .
C335 C 0.2890(3) 0.6228(2) 0.5737(2) 0.0729(17) Uani 1 1 d . . . . .
H335 H 0.309075 0.597819 0.583425 0.088 Uiso 1 1 calc R U . . .
C336 C 0.2870(3) 0.6269(2) 0.53603(18) 0.0643(15) Uani 1 1 d . . . . .
C337 C 0.2673(4) 0.6499(3) 0.6393(2) 0.089(2) Uani 1 1 d . . . . .
C338 C 0.2856(12) 0.6058(6) 0.6498(4) 0.237(11) Uani 1 1 d . . . . .
H38A H 0.325405 0.599009 0.639436 0.355 Uiso 1 1 calc R U . . .
H38B H 0.247926 0.580019 0.639841 0.355 Uiso 1 1 calc R U . . .
H38C H 0.295877 0.608396 0.677205 0.355 Uiso 1 1 calc R U . . .
C339 C 0.2080(4) 0.6622(3) 0.6545(2) 0.094(2) Uani 1 1 d . . . . .
H39D H 0.197586 0.692392 0.647106 0.141 Uiso 1 1 calc R U . . .
H39E H 0.217858 0.665106 0.681941 0.141 Uiso 1 1 calc R U . . .
H39F H 0.169241 0.637287 0.644591 0.141 Uiso 1 1 calc R U . . .
C340 C 0.3255(6) 0.6904(8) 0.6609(3) 0.215(10) Uani 1 1 d . . . . .
H40G H 0.326640 0.717744 0.647275 0.322 Uiso 1 1 calc R U . . .
H40H H 0.368864 0.678725 0.662550 0.322 Uiso 1 1 calc R U . . .
H40I H 0.317154 0.699856 0.686175 0.322 Uiso 1 1 calc R U . . .
C341 C 0.3153(3) 0.5910(2) 0.51062(19) 0.0682(16) Uani 1 1 d . . . . .
H41J H 0.325847 0.604982 0.488411 0.082 Uiso 1 1 calc R U . . .
H41K H 0.357622 0.583316 0.524497 0.082 Uiso 1 1 calc R U . . .
C342 C 0.2122(3) 0.5448(2) 0.46807(17) 0.0593(14) Uani 1 1 d . . . . .
C343 C 0.2647(3) 0.5463(2) 0.49807(18) 0.0635(15) Uani 1 1 d . . . . .
C344 C 0.2666(3) 0.5076(2) 0.51713(19) 0.0651(15) Uani 1 1 d . . . . .
H344 H 0.302981 0.508379 0.537305 0.078 Uiso 1 1 calc R U . . .
C345 C 0.2176(3) 0.4678(2) 0.50787(18) 0.0649(15) Uani 1 1 d . . . . .
C346 C 0.1642(3) 0.4686(2) 0.47906(18) 0.0653(15) Uani 1 1 d . . . . .
H346 H 0.128695 0.442387 0.473156 0.078 Uiso 1 1 calc R U . . .
C347 C 0.1602(3) 0.5061(2) 0.45835(18) 0.0610(14) Uani 1 1 d . . . . .
C348 C 0.2218(3) 0.4259(3) 0.5302(2) 0.0756(18) Uani 1 1 d . . . . .
C349 C 0.1679(4) 0.3837(3) 0.5133(3) 0.098(3) Uani 1 1 d . . . . .
H49A H 0.173352 0.372708 0.487641 0.147 Uiso 1 1 calc R U . . .
H49B H 0.123176 0.393092 0.512731 0.147 Uiso 1 1 calc R U . . .
H49C H 0.172352 0.358163 0.528498 0.147 Uiso 1 1 calc R U . . .
C350 C 0.2167(5) 0.4417(4) 0.5709(3) 0.106(3) Uani 1 1 d . . . . .
H50D H 0.255188 0.466165 0.582508 0.159 Uiso 1 1 calc R U . . .
H50E H 0.216909 0.414526 0.584622 0.159 Uiso 1 1 calc R U . . .
H50F H 0.174614 0.454658 0.571672 0.159 Uiso 1 1 calc R U . . .
C351 C 0.2904(4) 0.4093(3) 0.5287(3) 0.095(3) Uani 1 1 d . . . . .
H51J H 0.292562 0.397523 0.502648 0.143 Uiso 1 1 calc R U . . .
H51K H 0.295338 0.383890 0.544017 0.143 Uiso 1 1 calc R U . . .
H51L H 0.326804 0.435967 0.538402 0.143 Uiso 1 1 calc R U . . .
C352 C 0.0994(3) 0.5055(2) 0.42796(18) 0.0675(16) Uani 1 1 d . . . . .
H52P H 0.057887 0.500691 0.438766 0.081 Uiso 1 1 calc R U . . .
H52Q H 0.102330 0.536587 0.418872 0.081 Uiso 1 1 calc R U . . .
Na1 Na 0.6739(5) 0.3940(4) 0.2330(2) 0.256(4) Uani 1 1 d . . . . .
Na2 Na 0.3276(5) 0.5886(5) 0.3681(3) 0.167(5) Uani 0.518(13) 1 d . U P I 1
Na3 Na 0.2451(7) 0.6781(4) 0.3650(4) 0.075(5) Uani 0.192(9) 1 d . U P I 2
Na4 Na 0.3254(9) 0.6675(4) 0.3457(4) 0.123(6) Uani 0.285(11) 1 d . U P I 3
N1 N 0.2662(5) 1.0070(4) 0.4036(3) 0.155(4) Uani 1 1 d D U . . .
C353 C 0.2432(4) 0.9679(3) 0.4074(2) 0.094(2) Uani 1 1 d D U . . .
C354 C 0.2095(3) 0.9244(2) 0.41410(19) 0.0732(16) Uani 1 1 d D U . . .
H54I H 0.197430 0.902192 0.390618 0.110 Uiso 1 1 calc R U . . .
H54J H 0.168406 0.929715 0.423682 0.110 Uiso 1 1 calc R U . . .
H54K H 0.239223 0.911087 0.432637 0.110 Uiso 1 1 calc R U . . .
N2 N 0.2952(5) 0.9319(3) 0.3260(3) 0.134(3) Uani 1 1 d D U . . .
C355 C 0.3068(6) 0.9728(3) 0.3231(3) 0.118(3) Uani 1 1 d D U . . .
C356 C 0.3248(7) 1.0200(3) 0.3181(3) 0.133(4) Uani 1 1 d D U . . .
H56A H 0.348579 1.038538 0.341979 0.200 Uiso 1 1 calc R U . . .
H56B H 0.284031 1.033222 0.309256 0.200 Uiso 1 1 calc R U . . .
H56C H 0.354415 1.021386 0.299448 0.200 Uiso 1 1 calc R U . . .
N3 N 0.1025(5) 0.7954(4) 0.1621(3) 0.135(3) Uani 1 1 d D U . . .
C357 C 0.0765(5) 0.7874(3) 0.1880(3) 0.103(2) Uani 1 1 d D U . . .
C358 C 0.0455(5) 0.7769(3) 0.2187(2) 0.093(2) Uani 1 1 d D U . . .
H58A H 0.034470 0.742501 0.217379 0.140 Uiso 1 1 calc R U . . .
H58B H 0.004010 0.790992 0.217677 0.140 Uiso 1 1 calc R U . . .
H58C H 0.076489 0.790032 0.242268 0.140 Uiso 1 1 calc R U . . .
N4 N -0.0973(7) 0.4641(4) 0.4123(3) 0.166(4) Uani 1 1 d D U . . .
C359 C -0.1034(5) 0.4417(3) 0.4374(3) 0.118(3) Uani 1 1 d D U . . .
C360 C -0.1106(4) 0.4142(3) 0.4656(2) 0.0822(18) Uani 1 1 d D U . . .
H60A H -0.151161 0.419704 0.475621 0.123 Uiso 1 1 calc R U . . .
H60B H -0.070924 0.422788 0.485696 0.123 Uiso 1 1 calc R U . . .
H60C H -0.114813 0.380632 0.455309 0.123 Uiso 1 1 calc R U . . .
N5 N 0.8064(6) 0.4122(7) 0.2669(4) 0.232(6) Uani 1 1 d D U . . .
C361 C 0.8581(7) 0.4244(7) 0.2904(5) 0.196(6) Uani 1 1 d D U . . .
C362 C 0.9237(5) 0.4383(4) 0.3161(3) 0.118(3) Uani 1 1 d D U . . .
H62G H 0.952794 0.414495 0.311547 0.177 Uiso 1 1 calc R U . . .
H62H H 0.916602 0.440447 0.342125 0.177 Uiso 1 1 calc R U . . .
H62I H 0.945222 0.469142 0.311711 0.177 Uiso 1 1 calc R U . . .
N6 N -0.1589(4) 0.7112(3) -0.0032(2) 0.110(2) Uani 1 1 d D U . . .
C363 C -0.1149(12) 0.7475(6) 0.0136(6) 0.129(6) Uani 0.544(18) 1 d D U P J 1
C364 C -0.0890(13) 0.7900(7) 0.0351(5) 0.149(8) Uani 0.544(18) 1 d D U P J 1
H64L H -0.040355 0.796860 0.035364 0.224 Uiso 0.544(18) 1 calc R U P J 1
H64M H -0.111135 0.814998 0.024672 0.224 Uiso 0.544(18) 1 calc R U P J 1
H64N H -0.096768 0.788887 0.060780 0.224 Uiso 0.544(18) 1 calc R U P J 1
C63Y C -0.0962(8) 0.7214(11) 0.0106(8) 0.133(6) Uani 0.456(18) 1 d D U P J 2
C64Y C -0.0371(9) 0.7518(9) 0.0240(5) 0.119(7) Uani 0.456(18) 1 d D U P J 2
H64O H -0.000955 0.733663 0.031517 0.178 Uiso 0.456(18) 1 calc R U P J 2
H64P H -0.025502 0.770045 0.004315 0.178 Uiso 0.456(18) 1 calc R U P J 2
H64Q H -0.042550 0.773548 0.045717 0.178 Uiso 0.456(18) 1 calc R U P J 2
N7 N 0.3481(7) 0.9624(4) 0.2411(3) 0.174(5) Uani 1 1 d D U . . .
C365 C 0.3572(11) 0.9223(4) 0.2452(4) 0.193(6) Uani 1 1 d D U . . .
C366 C 0.3630(13) 0.8744(4) 0.2517(4) 0.244(9) Uani 1 1 d D U . . .
H66C H 0.388309 0.860038 0.233831 0.365 Uiso 1 1 calc R U . . .
H66D H 0.317853 0.855803 0.248249 0.365 Uiso 1 1 calc R U . . .
H66E H 0.386855 0.874759 0.277340 0.365 Uiso 1 1 calc R U . . .
N8 N 0.1748(6) 0.5006(4) 0.2021(3) 0.071(2) Uani 0.5 1 d D U P . .
C367 C 0.1933(9) 0.5394(5) 0.2242(5) 0.057(4) Uani 0.298(9) 1 d D U P K 1
C368 C 0.2177(8) 0.5811(4) 0.2495(4) 0.044(3) Uani 0.298(9) 1 d D U P K 1
H68A H 0.210316 0.575781 0.274622 0.066 Uiso 0.298(9) 1 calc R U P K 1
H68B H 0.193614 0.606532 0.241558 0.066 Uiso 0.298(9) 1 calc R U P K 1
H68C H 0.266049 0.590064 0.250010 0.066 Uiso 0.298(9) 1 calc R U P K 1
C67X C 0.1665(10) 0.4597(5) 0.1973(6) 0.043(4) Uani 0.202(9) 1 d D U P K 2
C68X C 0.1593(11) 0.4107(6) 0.1956(6) 0.044(4) Uani 0.202(9) 1 d D U P K 2
H68D H 0.139988 0.395627 0.169896 0.066 Uiso 0.202(9) 1 calc R U P K 2
H68E H 0.203599 0.401378 0.203256 0.066 Uiso 0.202(9) 1 calc R U P K 2
H68F H 0.129266 0.400548 0.212555 0.066 Uiso 0.202(9) 1 calc R U P K 2
N9 N 0.6341(6) 0.4735(7) 0.2819(5) 0.261(7) Uani 1 1 d D U . . .
C369 C 0.5751(5) 0.4775(7) 0.2706(4) 0.205(6) Uani 1 1 d D U . . .
C370 C 0.5091(4) 0.4560(3) 0.2555(3) 0.106(3) Uani 1 1 d D U . . .
H37A H 0.477811 0.477617 0.261545 0.158 Uiso 1 1 calc R U . . .
H37B H 0.499023 0.426745 0.266055 0.158 Uiso 1 1 calc R U . . .
H37C H 0.504167 0.448555 0.228157 0.158 Uiso 1 1 calc R U . . .
N10 N 0.1607(5) 0.0198(3) 0.0596(3) 0.122(3) Uani 1 1 d D U . . .
C371 C 0.1174(9) -0.0145(6) 0.0601(6) 0.222(7) Uani 1 1 d D U . . .
C372 C 0.0645(11) -0.0401(6) 0.0708(7) 0.260(10) Uani 1 1 d D U . . .
H72D H 0.063849 -0.073903 0.062759 0.390 Uiso 1 1 calc R U . . .
H72E H 0.022222 -0.030717 0.059291 0.390 Uiso 1 1 calc R U . . .
H72F H 0.069415 -0.034094 0.098214 0.390 Uiso 1 1 calc R U . . .
N11 N 0.3089(8) 0.5035(8) 0.3967(5) 0.129(5) Uani 0.5 1 d D U P . .
C373 C 0.2855(10) 0.4646(8) 0.4032(6) 0.117(5) Uani 0.5 1 d D U P I .
C374 C 0.2566(12) 0.4200(9) 0.4086(8) 0.146(7) Uani 0.5 1 d D U P . .
H74J H 0.210070 0.420909 0.412265 0.219 Uiso 0.5 1 calc R U P I .
H74K H 0.282710 0.410667 0.430764 0.219 Uiso 0.5 1 calc R U P . .
H74L H 0.256502 0.396960 0.386486 0.219 Uiso 0.5 1 calc R U P . .
N12 N 0.0376(13) -0.0413(10) -0.0294(7) 0.338(12) Uani 1 1 d D U . . .
C375 C -0.0023(14) -0.0608(10) -0.0118(9) 0.292(10) Uani 1 1 d D U . . .
C376 C -0.0473(10) -0.0828(8) 0.0086(6) 0.235(8) Uani 1 1 d D U . . .
H76F H -0.049982 -0.060814 0.030785 0.353 Uiso 1 1 calc R U . . .
H76G H -0.031111 -0.111275 0.016478 0.353 Uiso 1 1 calc R U . . .
H76H H -0.092119 -0.091658 -0.007263 0.353 Uiso 1 1 calc R U . . .
N13 N -0.1405(9) 0.2312(6) 0.2527(5) 0.120(5) Uani 0.5 1 d D U P . .
C377 C -0.1978(10) 0.2403(7) 0.2514(5) 0.110(5) Uani 0.5 1 d D U P . .
C378 C -0.2629(11) 0.2526(10) 0.2453(5) 0.150(8) Uani 0.5 1 d D U P . .
H78A H -0.284653 0.246740 0.266713 0.226 Uiso 0.5 1 calc R U P . .
H78B H -0.259700 0.286280 0.242638 0.226 Uiso 0.5 1 calc R U P . .
H78C H -0.289685 0.233490 0.222397 0.226 Uiso 0.5 1 calc R U P . .
N14 N -0.1024(12) -0.0970(8) 0.1337(7) 0.163(7) Uani 0.5 1 d D U P . .
C379 C -0.0652(14) -0.1168(11) 0.1149(9) 0.171(8) Uani 0.5 1 d D U P . .
C380 C -0.0048(13) -0.1308(10) 0.1076(8) 0.160(7) Uani 0.5 1 d D U P . .
H80A H -0.014226 -0.154938 0.085252 0.240 Uiso 0.5 1 calc R U P . .
H80B H 0.016866 -0.144060 0.129153 0.240 Uiso 0.5 1 calc R U P . .
H80C H 0.025455 -0.103348 0.103323 0.240 Uiso 0.5 1 calc R U P . .
N15 N 0.4378(4) 0.7948(3) 0.6956(3) 0.120(3) Uani 1 1 d D U . . .
C381 C 0.3773(6) 0.8047(5) 0.6939(5) 0.179(6) Uani 1 1 d D U . . .
C382 C 0.3200(6) 0.8220(6) 0.6999(5) 0.207(7) Uani 1 1 d D U . . .
H82A H 0.282128 0.806924 0.680019 0.310 Uiso 1 1 calc R U . . .
H82B H 0.326663 0.856348 0.699850 0.310 Uiso 1 1 calc R U . . .
H82C H 0.310006 0.815217 0.724283 0.310 Uiso 1 1 calc R U . . .
N16 N 0.0339(6) 0.8283(4) -0.0251(4) 0.171(4) Uani 1 1 d D U . . .
C383 C 0.0822(9) 0.8469(6) -0.0365(6) 0.215(8) Uani 1 1 d D U . . .
C384 C 0.1353(10) 0.8663(6) -0.0530(6) 0.245(9) Uani 1 1 d D U . . .
H84J H 0.130252 0.850337 -0.078753 0.368 Uiso 1 1 calc R U . . .
H84K H 0.178474 0.862024 -0.038430 0.368 Uiso 1 1 calc R U . . .
H84L H 0.134152 0.900233 -0.053206 0.368 Uiso 1 1 calc R U . . .
N17 N 0.1188(9) 0.1739(7) 0.4028(5) 0.250(7) Uani 1 1 d D U . . .
C385 C 0.1596(14) 0.1450(10) 0.4026(9) 0.313(10) Uani 1 1 d D U . . .
C386 C 0.2083(13) 0.1132(9) 0.3987(9) 0.316(12) Uani 1 1 d D U . . .
H86O H 0.211562 0.094819 0.419700 0.474 Uiso 1 1 calc R U . . .
H86P H 0.193756 0.091588 0.375032 0.474 Uiso 1 1 calc R U . . .
H86Q H 0.252472 0.131623 0.398874 0.474 Uiso 1 1 calc R U . . .
N18 N 0.2311(12) 0.7422(9) 0.0604(10) 0.399(14) Uani 1 1 d D U . . .
C387 C 0.1699(12) 0.7400(8) 0.0585(9) 0.337(12) Uani 1 1 d D U . . .
C388 C 0.1098(12) 0.7447(9) 0.0710(9) 0.360(15) Uani 1 1 d D U . . .
H88C H 0.071769 0.733896 0.050176 0.540 Uiso 1 1 calc R U . . .
H88D H 0.105422 0.725405 0.091123 0.540 Uiso 1 1 calc R U . . .
H88E H 0.109937 0.777973 0.080613 0.540 Uiso 1 1 calc R U . . .
N19 N 0.4623(10) 0.7431(7) 0.4079(6) 0.252(6) Uani 1 1 d D U . . .
C389 C 0.5043(9) 0.7778(6) 0.4247(5) 0.171(5) Uani 1 1 d D U . . .
C390 C 0.5713(10) 0.7941(8) 0.4392(6) 0.245(7) Uani 1 1 d D U . . .
H90A H 0.575120 0.820851 0.459169 0.367 Uiso 1 1 calc R U . . .
H90B H 0.594203 0.804400 0.419313 0.367 Uiso 1 1 calc R U . . .
H90C H 0.592268 0.768587 0.449530 0.367 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Na Na 0.1353 0.1239 '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
O1 Ti1 O2 98.04(18) . . ?
O1 Ti1 F1 95.97(19) . . ?
O2 Ti1 F1 96.04(17) . . ?
O1 Ti1 F12 91.16(16) . . ?
O2 Ti1 F12 169.65(16) . . ?
F1 Ti1 F12 87.65(15) . . ?
O1 Ti1 F9 171.83(16) . . ?
O2 Ti1 F9 89.36(15) . . ?
F1 Ti1 F9 86.64(15) . . ?
F12 Ti1 F9 81.19(12) . . ?
O1 Ti1 F2 93.64(19) . . ?
O2 Ti1 F2 91.56(17) . . ?
F1 Ti1 F2 166.79(16) . . ?
F12 Ti1 F2 83.10(16) . . ?
F9 Ti1 F2 82.65(15) . . ?
O4 Ti2 O3 94.91(17) . . ?
O4 Ti2 F9 92.34(16) . . ?
O3 Ti2 F9 92.90(14) . . ?
O4 Ti2 F14 97.63(15) . . ?
O3 Ti2 F14 92.20(14) . . ?
F9 Ti2 F14 168.37(14) . . ?
O4 Ti2 F10 89.10(15) . . ?
O3 Ti2 F10 175.67(16) . . ?
F9 Ti2 F10 85.29(12) . . ?
F14 Ti2 F10 88.87(12) . . ?
O4 Ti2 F13 173.84(14) . . ?
O3 Ti2 F13 91.25(15) . . ?
F9 Ti2 F13 87.46(13) . . ?
F14 Ti2 F13 81.99(13) . . ?
F10 Ti2 F13 84.74(12) . . ?
O6 Ti3 O5 95.98(17) . . ?
O6 Ti3 F15 93.27(15) . . ?
O5 Ti3 F15 96.96(16) . . ?
O6 Ti3 F11 91.50(15) . . ?
O5 Ti3 F11 94.08(16) . . ?
F15 Ti3 F11 167.45(14) . . ?
O6 Ti3 F10 171.98(16) . . ?
O5 Ti3 F10 92.04(14) . . ?
F15 Ti3 F10 85.71(12) . . ?
F11 Ti3 F10 87.95(12) . . ?
O6 Ti3 F16 90.27(15) . . ?
O5 Ti3 F16 173.06(14) . . ?
F15 Ti3 F16 85.64(13) . . ?
F11 Ti3 F16 82.73(13) . . ?
F10 Ti3 F16 81.72(12) . . ?
O8 Ti4 O7 98.37(18) . . ?
O8 Ti4 F3 97.17(19) . . ?
O7 Ti4 F3 98.81(18) . . ?
O8 Ti4 F12 89.89(16) . . ?
O7 Ti4 F12 167.85(17) . . ?
F3 Ti4 F12 88.92(15) . . ?
O8 Ti4 F11 170.03(16) . . ?
O7 Ti4 F11 91.19(15) . . ?
F3 Ti4 F11 84.08(14) . . ?
F12 Ti4 F11 80.24(12) . . ?
O8 Ti4 F4 91.3(2) . . ?
O7 Ti4 F4 88.75(18) . . ?
F3 Ti4 F4 167.64(16) . . ?
F12 Ti4 F4 82.12(16) . . ?
F11 Ti4 F4 86.02(15) . . ?
O10 Ti5 O9 96.12(18) . . ?
O10 Ti5 F17 89.49(15) . . ?
O9 Ti5 F17 92.86(16) . . ?
O10 Ti5 F20 169.95(17) . . ?
O9 Ti5 F20 90.56(15) . . ?
F17 Ti5 F20 82.67(13) . . ?
O10 Ti5 F5 96.39(18) . . ?
O9 Ti5 F5 96.89(19) . . ?
F17 Ti5 F5 168.00(17) . . ?
F20 Ti5 F5 90.23(16) . . ?
O10 Ti5 F13 89.36(15) . . ?
O9 Ti5 F13 174.52(15) . . ?
F17 Ti5 F13 87.28(13) . . ?
F20 Ti5 F13 84.03(12) . . ?
F5 Ti5 F13 82.35(16) . . ?
O12 Ti6 O11 95.90(18) . . ?
O12 Ti6 F18 91.08(15) . . ?
O11 Ti6 F18 171.05(16) . . ?
O12 Ti6 F14 88.40(15) . . ?
O11 Ti6 F14 92.04(15) . . ?
F18 Ti6 F14 82.54(12) . . ?
O12 Ti6 F17 172.43(15) . . ?
O11 Ti6 F17 89.12(16) . . ?
F18 Ti6 F17 83.40(12) . . ?
F14 Ti6 F17 85.76(13) . . ?
O12 Ti6 F6 96.24(17) . . ?
O11 Ti6 F6 100.81(17) . . ?
F18 Ti6 F6 83.93(14) . . ?
F14 Ti6 F6 165.77(14) . . ?
F17 Ti6 F6 88.34(15) . . ?
O14 Ti7 O13 97.49(17) . . ?
O14 Ti7 F7 101.33(17) . . ?
O13 Ti7 F7 97.76(17) . . ?
O14 Ti7 F18 168.38(16) . . ?
O13 Ti7 F18 91.84(14) . . ?
F7 Ti7 F18 84.17(14) . . ?
O14 Ti7 F15 90.96(16) . . ?
O13 Ti7 F15 86.77(15) . . ?
F7 Ti7 F15 166.18(14) . . ?
F18 Ti7 F15 82.63(12) . . ?
O14 Ti7 F19 90.51(15) . . ?
O13 Ti7 F19 167.08(15) . . ?
F7 Ti7 F19 90.55(14) . . ?
F18 Ti7 F19 79.13(12) . . ?
F15 Ti7 F19 82.95(13) . . ?
O16 Ti8 O15 96.34(17) . . ?
O16 Ti8 F8 98.73(18) . . ?
O15 Ti8 F8 93.13(16) . . ?
O16 Ti8 F19 91.10(17) . . ?
O15 Ti8 F19 90.95(15) . . ?
F8 Ti8 F19 168.86(15) . . ?
O16 Ti8 F16 172.12(16) . . ?
O15 Ti8 F16 89.59(14) . . ?
F8 Ti8 F16 86.08(15) . . ?
F19 Ti8 F16 83.59(13) . . ?
O16 Ti8 F20 89.97(15) . . ?
O15 Ti8 F20 173.68(16) . . ?
F8 Ti8 F20 86.28(14) . . ?
F19 Ti8 F20 88.52(12) . . ?
F16 Ti8 F20 84.09(12) . . ?
C1 O1 Ti1 166.7(4) . . ?
C12 O2 Ti1 136.1(4) . . ?
C23 O3 Ti2 150.0(4) . . ?
C34 O4 Ti2 158.2(3) . . ?
C45 O5 Ti3 148.0(3) . . ?
C56 O6 Ti3 155.7(4) . . ?
C67 O7 Ti4 139.6(4) . . ?
C78 O8 Ti4 157.1(4) . . ?
C89 O9 Ti5 142.2(4) . . ?
C100 O10 Ti5 155.1(4) . . ?
C111 O11 Ti6 147.7(4) . . ?
C122 O12 Ti6 148.8(3) . . ?
C133 O13 Ti7 137.9(3) . . ?
C144 O14 Ti7 153.4(4) . . ?
C155 O15 Ti8 131.0(3) . . ?
C166 O16 Ti8 165.5(4) . . ?
Ti6 F6 Na1 125.2(2) . . ?
Ti2 F9 Ti1 157.05(18) . . ?
Ti2 F10 Ti3 160.26(17) . . ?
Ti3 F11 Ti4 165.40(17) . . ?
Ti1 F12 Ti4 149.4(2) . . ?
Ti2 F13 Ti5 154.82(16) . . ?
Ti2 F14 Ti6 157.24(18) . . ?
Ti3 F15 Ti7 156.06(18) . . ?
Ti8 F16 Ti3 153.43(17) . . ?
Ti5 F17 Ti6 150.09(17) . . ?
Ti6 F18 Ti7 147.65(17) . . ?
Ti8 F19 Ti7 156.16(17) . . ?
Ti5 F20 Ti8 160.75(18) . . ?
O1 C1 C2 119.0(5) . . ?
O1 C1 C6 118.1(5) . . ?
C2 C1 C6 122.9(5) . . ?
C3 C2 C1 117.1(5) . . ?
C3 C2 C88 121.7(5) . . ?
C1 C2 C88 121.0(5) . . ?
C2 C3 C4 122.7(6) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 117.6(5) . . ?
C5 C4 C7 120.1(5) . . ?
C3 C4 C7 122.3(6) . . ?
C6 C5 C4 122.2(6) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 117.4(5) . . ?
C5 C6 C11 122.1(5) . . ?
C1 C6 C11 120.5(5) . . ?
C8 C7 C10 108.1(7) . . ?
C8 C7 C4 112.0(6) . . ?
C10 C7 C4 110.8(5) . . ?
C8 C7 C9 109.5(6) . . ?
C10 C7 C9 108.8(7) . . ?
C4 C7 C9 107.5(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 114.4(5) . . ?
C13 C11 H11A 108.7 . . ?
C6 C11 H11A 108.7 . . ?
C13 C11 H11B 108.7 . . ?
C6 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O2 C12 C17 118.3(5) . . ?
O2 C12 C13 120.8(5) . . ?
C17 C12 C13 120.9(5) . . ?
C14 C13 C12 116.6(6) . . ?
C14 C13 C11 121.2(5) . . ?
C12 C13 C11 122.2(5) . . ?
C15 C14 C13 124.6(6) . . ?
C15 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
C14 C15 C16 117.2(5) . . ?
C14 C15 C18 119.0(9) . . ?
C16 C15 C18 123.5(9) . . ?
C14 C15 C18X 130.6(14) . . ?
C16 C15 C18X 111.5(15) . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C12 119.0(5) . . ?
C16 C17 C22 121.3(5) . . ?
C12 C17 C22 119.6(5) . . ?
C19 C18 C21 107.9(14) . . ?
C19 C18 C15 113.5(16) . . ?
C21 C18 C15 106.5(13) . . ?
C19 C18 C20 110.1(13) . . ?
C21 C18 C20 110.2(13) . . ?
C15 C18 C20 108.5(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19X C18X C20X 110(2) . . ?
C19X C18X C15 111(3) . . ?
C20X C18X C15 111(3) . . ?
C19X C18X C21X 103(2) . . ?
C20X C18X C21X 105(3) . . ?
C15 C18X C21X 116(2) . . ?
C18X C19X H19D 109.5 . . ?
C18X C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18X C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18X C20X H20D 109.5 . . ?
C18X C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18X C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18X C21X H21D 109.5 . . ?
C18X C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18X C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C24 C22 C17 115.7(5) . . ?
C24 C22 H22A 108.4 . . ?
C17 C22 H22A 108.4 . . ?
C24 C22 H22B 108.4 . . ?
C17 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
O3 C23 C24 117.7(5) . . ?
O3 C23 C28 120.3(5) . . ?
C24 C23 C28 122.0(5) . . ?
C23 C24 C25 117.0(5) . . ?
C23 C24 C22 121.8(5) . . ?
C25 C24 C22 121.2(5) . . ?
C26 C25 C24 122.8(5) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C27 C26 C25 117.2(5) . . ?
C27 C26 C29 123.4(6) . . ?
C25 C26 C29 119.4(5) . . ?
C28 C27 C26 123.2(6) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C27 C28 C23 117.7(5) . . ?
C27 C28 C33 119.4(5) . . ?
C23 C28 C33 122.8(5) . . ?
C30 C29 C31 111.9(7) . . ?
C30 C29 C26 110.2(6) . . ?
C31 C29 C26 107.4(6) . . ?
C30 C29 C32 109.3(7) . . ?
C31 C29 C32 106.4(7) . . ?
C26 C29 C32 111.6(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 110.9(5) . . ?
C28 C33 H33A 109.5 . . ?
C35 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C35 C33 H33B 109.5 . . ?
H33A C33 H33B 108.0 . . ?
O4 C34 C39 119.4(5) . . ?
O4 C34 C35 118.2(5) . . ?
C39 C34 C35 122.4(5) . . ?
C36 C35 C34 117.0(6) . . ?
C36 C35 C33 122.5(5) . . ?
C34 C35 C33 120.3(5) . . ?
C35 C36 C37 123.2(6) . . ?
C35 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C38 C37 C36 116.3(6) . . ?
C38 C37 C40 120.0(7) . . ?
C36 C37 C40 123.6(6) . . ?
C37 C38 C39 123.3(6) . . ?
C37 C38 H38 118.4 . . ?
C39 C38 H38 118.4 . . ?
C34 C39 C38 117.6(5) . . ?
C34 C39 C44 121.3(5) . . ?
C38 C39 C44 120.9(6) . . ?
C42 C40 C43 109.9(10) . . ?
C42 C40 C37 111.3(8) . . ?
C43 C40 C37 107.5(8) . . ?
C42 C40 C41 108.0(8) . . ?
C43 C40 C41 109.1(8) . . ?
C37 C40 C41 111.0(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C39 112.9(5) . . ?
C46 C44 H44A 109.0 . . ?
C39 C44 H44A 109.0 . . ?
C46 C44 H44B 109.0 . . ?
C39 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
O5 C45 C46 118.2(5) . . ?
O5 C45 C50 120.9(5) . . ?
C46 C45 C50 120.8(5) . . ?
C47 C46 C45 119.0(5) . . ?
C47 C46 C44 119.9(5) . . ?
C45 C46 C44 121.1(5) . . ?
C46 C47 C48 122.5(6) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C49 C48 C47 116.8(6) . . ?
C49 C48 C51 123.5(6) . . ?
C47 C48 C51 119.7(6) . . ?
C48 C49 C50 123.1(6) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 H49 118.5 . . ?
C49 C50 C45 117.7(6) . . ?
C49 C50 C55 119.7(5) . . ?
C45 C50 C55 122.5(5) . . ?
C53 C51 C54 110.9(10) . . ?
C53X C51 C52X 110.4(14) . . ?
C53X C51 C48 116.3(12) . . ?
C53 C51 C48 111.1(8) . . ?
C54 C51 C48 113.8(8) . . ?
C52X C51 C48 108.3(10) . . ?
C53X C51 C54X 108.9(15) . . ?
C52X C51 C54X 105.4(14) . . ?
C48 C51 C54X 107.0(11) . . ?
C53 C51 C52 103.3(10) . . ?
C54 C51 C52 108.6(10) . . ?
C48 C51 C52 108.5(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52X H52D 109.5 . . ?
C51 C52X H52E 109.5 . . ?
H52D C52X H52E 109.5 . . ?
C51 C52X H52F 109.5 . . ?
H52D C52X H52F 109.5 . . ?
H52E C52X H52F 109.5 . . ?
C51 C53X H53D 109.5 . . ?
C51 C53X H53E 109.5 . . ?
H53D C53X H53E 109.5 . . ?
C51 C53X H53F 109.5 . . ?
H53D C53X H53F 109.5 . . ?
H53E C53X H53F 109.5 . . ?
C51 C54X H54D 109.5 . . ?
C51 C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C51 C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C57 C55 C50 111.9(5) . . ?
C57 C55 H55A 109.2 . . ?
C50 C55 H55A 109.2 . . ?
C57 C55 H55B 109.2 . . ?
C50 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
O6 C56 C57 119.7(5) . . ?
O6 C56 C61 118.1(5) . . ?
C57 C56 C61 122.2(5) . . ?
C58 C57 C56 117.9(5) . . ?
C58 C57 C55 121.5(6) . . ?
C56 C57 C55 120.5(5) . . ?
C57 C58 C59 122.5(6) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C60 C59 C58 117.0(6) . . ?
C60 C59 C62 120.5(6) . . ?
C58 C59 C62 122.5(6) . . ?
C61 C60 C59 123.4(6) . . ?
C61 C60 H60 118.3 . . ?
C59 C60 H60 118.3 . . ?
C60 C61 C56 117.0(6) . . ?
C60 C61 C66 123.0(5) . . ?
C56 C61 C66 120.0(5) . . ?
C65X C62 C63X 114.5(14) . . ?
C63 C62 C59 114.6(7) . . ?
C65X C62 C59 117.4(10) . . ?
C63X C62 C59 110.9(11) . . ?
C63 C62 C65 111.2(10) . . ?
C59 C62 C65 107.9(8) . . ?
C63 C62 C64 109.9(11) . . ?
C59 C62 C64 107.7(7) . . ?
C65 C62 C64 105.0(10) . . ?
C65X C62 C64X 105.2(13) . . ?
C63X C62 C64X 102.4(12) . . ?
C59 C62 C64X 104.6(9) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C63X H63D 109.5 . . ?
C62 C63X H63E 109.5 . . ?
H63D C63X H63E 109.5 . . ?
C62 C63X H63F 109.5 . . ?
H63D C63X H63F 109.5 . . ?
H63E C63X H63F 109.5 . . ?
C62 C64X H64D 109.5 . . ?
C62 C64X H64E 109.5 . . ?
H64D C64X H64E 109.5 . . ?
C62 C64X H64F 109.5 . . ?
H64D C64X H64F 109.5 . . ?
H64E C64X H64F 109.5 . . ?
C62 C65X H65D 109.5 . . ?
C62 C65X H65E 109.5 . . ?
H65D C65X H65E 109.5 . . ?
C62 C65X H65F 109.5 . . ?
H65D C65X H65F 109.5 . . ?
H65E C65X H65F 109.5 . . ?
C61 C66 C68 113.2(5) . . ?
C61 C66 H66A 108.9 . . ?
C68 C66 H66A 108.9 . . ?
C61 C66 H66B 108.9 . . ?
C68 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
O7 C67 C72 120.8(6) . . ?
O7 C67 C68 118.5(5) . . ?
C72 C67 C68 120.6(6) . . ?
C69 C68 C67 119.1(6) . . ?
C69 C68 C66 120.2(6) . . ?
C67 C68 C66 120.7(5) . . ?
C68 C69 C70 122.1(7) . . ?
C68 C69 H69 118.9 . . ?
C70 C69 H69 118.9 . . ?
C69 C70 C71 117.5(7) . . ?
C69 C70 C73 122.6(8) . . ?
C71 C70 C73 120.0(7) . . ?
C72 C71 C70 121.7(7) . . ?
C72 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
C67 C72 C71 118.7(6) . . ?
C67 C72 C77 120.8(6) . . ?
C71 C72 C77 120.5(6) . . ?
C74 C73 C75 124.8(11) . . ?
C74 C73 C70 114.2(8) . . ?
C75 C73 C70 109.9(9) . . ?
C74 C73 C76 94.4(12) . . ?
C75 C73 C76 99.8(10) . . ?
C70 C73 C76 110.5(8) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 C72 111.8(6) . . ?
C79 C77 H77A 109.3 . . ?
C72 C77 H77A 109.3 . . ?
C79 C77 H77B 109.3 . . ?
C72 C77 H77B 109.3 . . ?
H77A C77 H77B 107.9 . . ?
O8 C78 C79 118.7(6) . . ?
O8 C78 C83 120.0(5) . . ?
C79 C78 C83 121.4(5) . . ?
C78 C79 C80 117.5(6) . . ?
C78 C79 C77 121.6(6) . . ?
C80 C79 C77 120.9(5) . . ?
C81 C80 C79 122.7(6) . . ?
C81 C80 H80 118.7 . . ?
C79 C80 H80 118.7 . . ?
C80 C81 C82 117.6(6) . . ?
C80 C81 C84 120.0(6) . . ?
C82 C81 C84 122.4(6) . . ?
C81 C82 C83 123.5(6) . . ?
C81 C82 H82 118.2 . . ?
C83 C82 H82 118.2 . . ?
C82 C83 C78 117.1(6) . . ?
C82 C83 C88 121.6(6) . . ?
C78 C83 C88 121.3(5) . . ?
C86X C84 C87X 121.4(12) . . ?
C86 C84 C81 112.2(7) . . ?
C86X C84 C81 106.9(8) . . ?
C87X C84 C81 105.3(8) . . ?
C86 C84 C85 114.7(8) . . ?
C81 C84 C85 109.8(7) . . ?
C86X C84 C85X 106.5(10) . . ?
C87X C84 C85X 107.0(10) . . ?
C81 C84 C85X 109.4(8) . . ?
C86 C84 C87 104.9(8) . . ?
C81 C84 C87 112.1(6) . . ?
C85 C84 C87 102.6(8) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C85X H85D 109.5 . . ?
C84 C85X H85E 109.5 . . ?
H85D C85X H85E 109.5 . . ?
C84 C85X H85F 109.5 . . ?
H85D C85X H85F 109.5 . . ?
H85E C85X H85F 109.5 . . ?
C84 C86X H86D 109.5 . . ?
C84 C86X H86E 109.5 . . ?
H86D C86X H86E 109.5 . . ?
C84 C86X H86F 109.5 . . ?
H86D C86X H86F 109.5 . . ?
H86E C86X H86F 109.5 . . ?
C84 C87X H87D 109.5 . . ?
C84 C87X H87E 109.5 . . ?
H87D C87X H87E 109.5 . . ?
C84 C87X H87F 109.5 . . ?
H87D C87X H87F 109.5 . . ?
H87E C87X H87F 109.5 . . ?
C83 C88 C2 114.7(5) . . ?
C83 C88 H88A 108.6 . . ?
C2 C88 H88A 108.6 . . ?
C83 C88 H88B 108.6 . . ?
C2 C88 H88B 108.6 . . ?
H88A C88 H88B 107.6 . . ?
O9 C89 C90 118.3(5) . . ?
O9 C89 C94 120.3(5) . . ?
C90 C89 C94 121.3(6) . . ?
C91 C90 C89 118.1(6) . . ?
C91 C90 C176 120.6(6) . . ?
C89 C90 C176 121.3(5) . . ?
C90 C91 C92 122.5(6) . . ?
C90 C91 H91 118.8 . . ?
C92 C91 H91 118.8 . . ?
C93 C92 C91 117.4(6) . . ?
C93 C92 C95 121.5(7) . . ?
C91 C92 C95 121.0(6) . . ?
C94 C93 C92 122.4(6) . . ?
C94 C93 H93 118.8 . . ?
C92 C93 H93 118.8 . . ?
C93 C94 C89 118.1(6) . . ?
C93 C94 C99 119.2(6) . . ?
C89 C94 C99 122.3(6) . . ?
C98 C95 C97 114.2(13) . . ?
C98 C95 C92 113.3(7) . . ?
C97 C95 C92 108.9(8) . . ?
C98 C95 C96 108.8(12) . . ?
C97 C95 C96 101.0(12) . . ?
C92 C95 C96 109.9(9) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C101 C99 C94 109.6(6) . . ?
C101 C99 H99A 109.7 . . ?
C94 C99 H99A 109.7 . . ?
C101 C99 H99B 109.7 . . ?
C94 C99 H99B 109.7 . . ?
H99A C99 H99B 108.2 . . ?
O10 C100 C105 119.8(5) . . ?
O10 C100 C101 118.3(5) . . ?
C105 C100 C101 121.9(5) . . ?
C102 C101 C100 117.4(6) . . ?
C102 C101 C99 121.3(6) . . ?
C100 C101 C99 121.1(5) . . ?
C103 C102 C101 122.8(6) . . ?
C103 C102 H102 118.6 . . ?
C101 C102 H102 118.6 . . ?
C102 C103 C104 117.5(6) . . ?
C102 C103 C106 123.4(7) . . ?
C104 C103 C106 119.1(7) . . ?
C105 C104 C103 122.2(7) . . ?
C105 C104 H104 118.9 . . ?
C103 C104 H104 118.9 . . ?
C100 C105 C104 118.3(6) . . ?
C100 C105 C110 120.6(5) . . ?
C104 C105 C110 121.1(6) . . ?
C108 C106 C109 113.7(8) . . ?
C108 C106 C103 111.9(7) . . ?
C109 C106 C103 111.9(7) . . ?
C108 C106 C107 106.4(8) . . ?
C109 C106 C107 105.2(9) . . ?
C103 C106 C107 107.1(7) . . ?
C106 C107 H07A 109.5 . . ?
C106 C107 H07B 109.5 . . ?
H07A C107 H07B 109.5 . . ?
C106 C107 H07C 109.5 . . ?
H07A C107 H07C 109.5 . . ?
H07B C107 H07C 109.5 . . ?
C106 C108 H08A 109.5 . . ?
C106 C108 H08B 109.5 . . ?
H08A C108 H08B 109.5 . . ?
C106 C108 H08C 109.5 . . ?
H08A C108 H08C 109.5 . . ?
H08B C108 H08C 109.5 . . ?
C106 C109 H09A 109.5 . . ?
C106 C109 H09B 109.5 . . ?
H09A C109 H09B 109.5 . . ?
C106 C109 H09C 109.5 . . ?
H09A C109 H09C 109.5 . . ?
H09B C109 H09C 109.5 . . ?
C112 C110 C105 115.8(5) . . ?
C112 C110 H10D 108.3 . . ?
C105 C110 H10D 108.3 . . ?
C112 C110 H10E 108.3 . . ?
C105 C110 H10E 108.3 . . ?
H10D C110 H10E 107.4 . . ?
O11 C111 C112 118.3(5) . . ?
O11 C111 C116 120.3(5) . . ?
C112 C111 C116 121.4(5) . . ?
C113 C112 C111 117.9(6) . . ?
C113 C112 C110 121.1(5) . . ?
C111 C112 C110 121.0(5) . . ?
C112 C113 C114 123.0(6) . . ?
C112 C113 H113 118.5 . . ?
C114 C113 H113 118.5 . . ?
C115 C114 C113 117.1(5) . . ?
C115 C114 C117 122.7(6) . . ?
C113 C114 C117 120.2(6) . . ?
C114 C115 C116 122.9(6) . . ?
C114 C115 H115 118.6 . . ?
C116 C115 H115 118.6 . . ?
C115 C116 C111 117.5(5) . . ?
C115 C116 C121 120.0(6) . . ?
C111 C116 C121 122.5(5) . . ?
C119 C117 C118 112.5(8) . . ?
C19Y C117 C114 112.0(11) . . ?
C119 C117 C114 108.4(7) . . ?
C118 C117 C114 109.1(7) . . ?
C19Y C117 C20Y 115.9(15) . . ?
C114 C117 C20Y 108.9(9) . . ?
C119 C117 C120 108.1(8) . . ?
C118 C117 C120 107.1(8) . . ?
C114 C117 C120 111.7(6) . . ?
C19Y C117 C18Y 109.7(13) . . ?
C114 C117 C18Y 110.5(9) . . ?
C20Y C117 C18Y 99.1(14) . . ?
C117 C118 H18A 109.5 . . ?
C117 C118 H18B 109.5 . . ?
H18A C118 H18B 109.5 . . ?
C117 C118 H18C 109.5 . . ?
H18A C118 H18C 109.5 . . ?
H18B C118 H18C 109.5 . . ?
C117 C119 H19G 109.5 . . ?
C117 C119 H19H 109.5 . . ?
H19G C119 H19H 109.5 . . ?
C117 C119 H19I 109.5 . . ?
H19G C119 H19I 109.5 . . ?
H19H C119 H19I 109.5 . . ?
C117 C120 H20G 109.5 . . ?
C117 C120 H20H 109.5 . . ?
H20G C120 H20H 109.5 . . ?
C117 C120 H20I 109.5 . . ?
H20G C120 H20I 109.5 . . ?
H20H C120 H20I 109.5 . . ?
C117 C18Y H18D 109.5 . . ?
C117 C18Y H18E 109.5 . . ?
H18D C18Y H18E 109.5 . . ?
C117 C18Y H18F 109.5 . . ?
H18D C18Y H18F 109.5 . . ?
H18E C18Y H18F 109.5 . . ?
C117 C19Y H19J 109.5 . . ?
C117 C19Y H19K 109.5 . . ?
H19J C19Y H19K 109.5 . . ?
C117 C19Y H19L 109.5 . . ?
H19J C19Y H19L 109.5 . . ?
H19K C19Y H19L 109.5 . . ?
C117 C20Y H20J 109.5 . . ?
C117 C20Y H20K 109.5 . . ?
H20J C20Y H20K 109.5 . . ?
C117 C20Y H20L 109.5 . . ?
H20J C20Y H20L 109.5 . . ?
H20K C20Y H20L 109.5 . . ?
C116 C121 C123 110.7(5) . . ?
C116 C121 H21G 109.5 . . ?
C123 C121 H21G 109.5 . . ?
C116 C121 H21H 109.5 . . ?
C123 C121 H21H 109.5 . . ?
H21G C121 H21H 108.1 . . ?
O12 C122 C123 118.3(5) . . ?
O12 C122 C127 118.8(4) . . ?
C123 C122 C127 122.9(5) . . ?
C122 C123 C124 117.5(6) . . ?
C122 C123 C121 121.0(6) . . ?
C124 C123 C121 121.3(5) . . ?
C125 C124 C123 122.1(6) . . ?
C125 C124 H124 118.9 . . ?
C123 C124 H124 118.9 . . ?
C124 C125 C126 117.7(6) . . ?
C124 C125 C128 122.9(6) . . ?
C126 C125 C128 119.4(7) . . ?
C127 C126 C125 122.9(6) . . ?
C127 C126 H126 118.6 . . ?
C125 C126 H126 118.6 . . ?
C126 C127 C122 116.7(5) . . ?
C126 C127 C132 122.1(6) . . ?
C122 C127 C132 121.2(5) . . ?
C131 C128 C129 109.5(7) . . ?
C131 C128 C125 111.0(6) . . ?
C129 C128 C125 111.7(7) . . ?
C131 C128 C130 108.7(8) . . ?
C129 C128 C130 107.8(7) . . ?
C125 C128 C130 107.9(6) . . ?
C128 C129 H29A 109.5 . . ?
C128 C129 H29B 109.5 . . ?
H29A C129 H29B 109.5 . . ?
C128 C129 H29C 109.5 . . ?
H29A C129 H29C 109.5 . . ?
H29B C129 H29C 109.5 . . ?
C128 C130 H30D 109.5 . . ?
C128 C130 H30E 109.5 . . ?
H30D C130 H30E 109.5 . . ?
C128 C130 H30F 109.5 . . ?
H30D C130 H30F 109.5 . . ?
H30E C130 H30F 109.5 . . ?
C128 C131 H31D 109.5 . . ?
C128 C131 H31E 109.5 . . ?
H31D C131 H31E 109.5 . . ?
C128 C131 H31F 109.5 . . ?
H31D C131 H31F 109.5 . . ?
H31E C131 H31F 109.5 . . ?
C127 C132 C134 112.2(4) . . ?
C127 C132 H32D 109.2 . . ?
C134 C132 H32D 109.2 . . ?
C127 C132 H32E 109.2 . . ?
C134 C132 H32E 109.2 . . ?
H32D C132 H32E 107.9 . . ?
O13 C133 C134 118.9(5) . . ?
O13 C133 C138 119.3(5) . . ?
C134 C133 C138 121.7(6) . . ?
C133 C134 C135 118.2(5) . . ?
C133 C134 C132 122.1(5) . . ?
C135 C134 C132 119.7(5) . . ?
C136 C135 C134 123.0(6) . . ?
C136 C135 H135 118.5 . . ?
C134 C135 H135 118.5 . . ?
C135 C136 C137 117.3(6) . . ?
C135 C136 C139 119.0(6) . . ?
C137 C136 C139 123.7(6) . . ?
C136 C137 C138 122.9(5) . . ?
C136 C137 H137 118.5 . . ?
C138 C137 H137 118.5 . . ?
C133 C138 C137 116.8(6) . . ?
C133 C138 C143 122.2(6) . . ?
C137 C138 C143 121.0(5) . . ?
C142 C139 C141 116.4(12) . . ?
C142 C139 C136 113.5(8) . . ?
C141 C139 C136 109.9(7) . . ?
C142 C139 C140 105.8(12) . . ?
C141 C139 C140 101.7(11) . . ?
C136 C139 C140 108.4(7) . . ?
C139 C140 H40A 109.5 . . ?
C139 C140 H40B 109.5 . . ?
H40A C140 H40B 109.5 . . ?
C139 C140 H40C 109.5 . . ?
H40A C140 H40C 109.5 . . ?
H40B C140 H40C 109.5 . . ?
C139 C141 H41D 109.5 . . ?
C139 C141 H41E 109.5 . . ?
H41D C141 H41E 109.5 . . ?
C139 C141 H41F 109.5 . . ?
H41D C141 H41F 109.5 . . ?
H41E C141 H41F 109.5 . . ?
C139 C142 H42D 109.5 . . ?
C139 C142 H42E 109.5 . . ?
H42D C142 H42E 109.5 . . ?
C139 C142 H42F 109.5 . . ?
H42D C142 H42F 109.5 . . ?
H42E C142 H42F 109.5 . . ?
C138 C143 C145 113.4(5) . . ?
C138 C143 H43D 108.9 . . ?
C145 C143 H43D 108.9 . . ?
C138 C143 H43E 108.9 . . ?
C145 C143 H43E 108.9 . . ?
H43D C143 H43E 107.7 . . ?
O14 C144 C149 119.0(5) . . ?
O14 C144 C145 120.1(5) . . ?
C149 C144 C145 120.9(5) . . ?
C146 C145 C144 118.1(5) . . ?
C146 C145 C143 121.9(5) . . ?
C144 C145 C143 120.0(5) . . ?
C147 C146 C145 122.9(6) . . ?
C147 C146 H146 118.6 . . ?
C145 C146 H146 118.6 . . ?
C146 C147 C148 117.4(5) . . ?
C146 C147 C150 121.3(6) . . ?
C148 C147 C150 121.3(5) . . ?
C149 C148 C147 122.3(5) . . ?
C149 C148 H148 118.9 . . ?
C147 C148 H148 118.9 . . ?
C144 C149 C148 118.4(5) . . ?
C144 C149 C154 120.3(5) . . ?
C148 C149 C154 121.0(5) . . ?
C153 C150 C151 111.2(8) . . ?
C153 C150 C147 111.3(7) . . ?
C151 C150 C147 106.8(6) . . ?
C147 C150 C53Y 106.9(8) . . ?
C147 C150 C52Y 112.7(11) . . ?
C53Y C150 C52Y 109.6(13) . . ?
C147 C150 C51Y 114.8(9) . . ?
C53Y C150 C51Y 105.9(13) . . ?
C52Y C150 C51Y 106.6(12) . . ?
C153 C150 C152 109.3(8) . . ?
C151 C150 C152 107.1(9) . . ?
C147 C150 C152 111.1(7) . . ?
C150 C151 H51A 109.5 . . ?
C150 C151 H51B 109.5 . . ?
H51A C151 H51B 109.5 . . ?
C150 C151 H51C 109.5 . . ?
H51A C151 H51C 109.5 . . ?
H51B C151 H51C 109.5 . . ?
C150 C152 H52G 109.5 . . ?
C150 C152 H52H 109.5 . . ?
H52G C152 H52H 109.5 . . ?
C150 C152 H52I 109.5 . . ?
H52G C152 H52I 109.5 . . ?
H52H C152 H52I 109.5 . . ?
C150 C153 H53G 109.5 . . ?
C150 C153 H53H 109.5 . . ?
H53G C153 H53H 109.5 . . ?
C150 C153 H53I 109.5 . . ?
H53G C153 H53I 109.5 . . ?
H53H C153 H53I 109.5 . . ?
C150 C51Y H51D 109.5 . . ?
C150 C51Y H51E 109.5 . . ?
H51D C51Y H51E 109.5 . . ?
C150 C51Y H51F 109.5 . . ?
H51D C51Y H51F 109.5 . . ?
H51E C51Y H51F 109.5 . . ?
C150 C52Y H52J 109.5 . . ?
C150 C52Y H52K 109.5 . . ?
H52J C52Y H52K 109.5 . . ?
C150 C52Y H52L 109.5 . . ?
H52J C52Y H52L 109.5 . . ?
H52K C52Y H52L 109.5 . . ?
C150 C53Y H53J 109.5 . . ?
C150 C53Y H53K 109.5 . . ?
H53J C53Y H53K 109.5 . . ?
C150 C53Y H53L 109.5 . . ?
H53J C53Y H53L 109.5 . . ?
H53K C53Y H53L 109.5 . . ?
C156 C154 C149 116.4(5) . . ?
C156 C154 H54G 108.2 . . ?
C149 C154 H54G 108.2 . . ?
C156 C154 H54H 108.2 . . ?
C149 C154 H54H 108.2 . . ?
H54G C154 H54H 107.3 . . ?
O15 C155 C160 119.9(5) . . ?
O15 C155 C156 118.1(5) . . ?
C160 C155 C156 122.0(5) . . ?
C157 C156 C155 117.6(6) . . ?
C157 C156 C154 122.2(5) . . ?
C155 C156 C154 120.0(5) . . ?
C156 C157 C158 122.5(6) . . ?
C156 C157 H157 118.8 . . ?
C158 C157 H157 118.8 . . ?
C159 C158 C157 117.2(6) . . ?
C159 C158 C161 120.6(6) . . ?
C157 C158 C161 122.1(6) . . ?
C158 C159 C160 122.7(6) . . ?
C158 C159 H159 118.7 . . ?
C160 C159 H159 118.7 . . ?
C155 C160 C159 118.0(6) . . ?
C155 C160 C165 122.9(5) . . ?
C159 C160 C165 119.1(6) . . ?
C162 C161 C158 111.6(6) . . ?
C162 C161 C164 106.4(7) . . ?
C158 C161 C164 111.4(6) . . ?
C162 C161 C163 110.2(7) . . ?
C158 C161 C163 107.3(6) . . ?
C164 C161 C163 109.8(6) . . ?
C161 C162 H62A 109.5 . . ?
C161 C162 H62B 109.5 . . ?
H62A C162 H62B 109.5 . . ?
C161 C162 H62C 109.5 . . ?
H62A C162 H62C 109.5 . . ?
H62B C162 H62C 109.5 . . ?
C161 C163 H63G 109.5 . . ?
C161 C163 H63H 109.5 . . ?
H63G C163 H63H 109.5 . . ?
C161 C163 H63I 109.5 . . ?
H63G C163 H63I 109.5 . . ?
H63H C163 H63I 109.5 . . ?
C161 C164 H64G 109.5 . . ?
C161 C164 H64H 109.5 . . ?
H64G C164 H64H 109.5 . . ?
C161 C164 H64I 109.5 . . ?
H64G C164 H64I 109.5 . . ?
H64H C164 H64I 109.5 . . ?
C167 C165 C160 109.8(5) . . ?
C167 C165 H65G 109.7 . . ?
C160 C165 H65G 109.7 . . ?
C167 C165 H65H 109.7 . . ?
C160 C165 H65H 109.7 . . ?
H65G C165 H65H 108.2 . . ?
O16 C166 C171 119.8(5) . . ?
O16 C166 C167 118.1(5) . . ?
C171 C166 C167 122.1(6) . . ?
C168 C167 C166 117.0(6) . . ?
C168 C167 C165 122.3(5) . . ?
C166 C167 C165 120.4(5) . . ?
C167 C168 C169 123.0(6) . . ?
C167 C168 H168 118.5 . . ?
C169 C168 H168 118.5 . . ?
C170 C169 C168 116.7(6) . . ?
C170 C169 C172 122.7(7) . . ?
C168 C169 C172 120.4(7) . . ?
C169 C170 C171 124.5(6) . . ?
C169 C170 H170 117.7 . . ?
C171 C170 H170 117.7 . . ?
C170 C171 C166 116.7(6) . . ?
C170 C171 C176 121.7(6) . . ?
C166 C171 C176 121.5(6) . . ?
C175 C172 C173 108.0(8) . . ?
C175 C172 C174 108.6(9) . . ?
C173 C172 C174 111.4(10) . . ?
C175 C172 C169 110.2(7) . . ?
C173 C172 C169 107.9(8) . . ?
C174 C172 C169 110.7(7) . . ?
C172 C173 H73A 109.5 . . ?
C172 C173 H73B 109.5 . . ?
H73A C173 H73B 109.5 . . ?
C172 C173 H73C 109.5 . . ?
H73A C173 H73C 109.5 . . ?
H73B C173 H73C 109.5 . . ?
C172 C174 H74D 109.5 . . ?
C172 C174 H74E 109.5 . . ?
H74D C174 H74E 109.5 . . ?
C172 C174 H74F 109.5 . . ?
H74D C174 H74F 109.5 . . ?
H74E C174 H74F 109.5 . . ?
C172 C175 H75D 109.5 . . ?
C172 C175 H75E 109.5 . . ?
H75D C175 H75E 109.5 . . ?
C172 C175 H75F 109.5 . . ?
H75D C175 H75F 109.5 . . ?
H75E C175 H75F 109.5 . . ?
C90 C176 C171 112.8(6) . . ?
C90 C176 H76D 109.0 . . ?
C171 C176 H76D 109.0 . . ?
C90 C176 H76E 109.0 . . ?
C171 C176 H76E 109.0 . . ?
H76D C176 H76E 107.8 . . ?
O17 Ti9 O18 99.4(2) . . ?
O17 Ti9 F22 95.7(2) . . ?
O18 Ti9 F22 96.40(18) . . ?
O17 Ti9 F32 89.51(19) . . ?
O18 Ti9 F32 170.16(19) . . ?
F22 Ti9 F32 86.71(14) . . ?
O17 Ti9 F21 94.5(3) . . ?
O18 Ti9 F21 92.3(2) . . ?
F22 Ti9 F21 165.4(2) . . ?
F32 Ti9 F21 82.86(17) . . ?
O17 Ti9 F29 169.79(19) . . ?
O18 Ti9 F29 90.77(19) . . ?
F22 Ti9 F29 83.31(16) . . ?
F32 Ti9 F29 80.29(14) . . ?
F21 Ti9 F29 84.9(2) . . ?
O20 Ti10 O19 95.6(2) . . ?
O20 Ti10 F34 96.07(18) . . ?
O19 Ti10 F34 92.75(18) . . ?
O20 Ti10 F29 94.22(19) . . ?
O19 Ti10 F29 92.00(18) . . ?
F34 Ti10 F29 168.18(17) . . ?
O20 Ti10 F33 175.28(17) . . ?
O19 Ti10 F33 89.05(17) . . ?
F34 Ti10 F33 83.13(14) . . ?
F29 Ti10 F33 86.14(15) . . ?
O20 Ti10 F30 90.68(16) . . ?
O19 Ti10 F30 173.52(19) . . ?
F34 Ti10 F30 88.02(15) . . ?
F29 Ti10 F30 86.07(14) . . ?
F33 Ti10 F30 84.65(13) . . ?
O21 Ti11 O22 97.61(17) . . ?
O21 Ti11 F35 93.55(16) . . ?
O22 Ti11 F35 95.17(16) . . ?
O21 Ti11 F31 92.96(16) . . ?
O22 Ti11 F31 91.08(15) . . ?
F35 Ti11 F31 170.31(14) . . ?
O21 Ti11 F30 90.91(15) . . ?
O22 Ti11 F30 170.60(16) . . ?
F35 Ti11 F30 88.22(14) . . ?
F31 Ti11 F30 84.50(13) . . ?
O21 Ti11 F36 173.19(15) . . ?
O22 Ti11 F36 89.19(15) . . ?
F35 Ti11 F36 85.45(13) . . ?
F31 Ti11 F36 87.25(13) . . ?
F30 Ti11 F36 82.33(13) . . ?
O24 Ti12 O23 96.74(18) . . ?
O24 Ti12 F24 93.9(2) . . ?
O23 Ti12 F24 94.25(17) . . ?
O24 Ti12 F31 171.79(16) . . ?
O23 Ti12 F31 91.43(15) . . ?
F24 Ti12 F31 84.65(16) . . ?
O24 Ti12 F32 90.77(17) . . ?
O23 Ti12 F32 172.49(16) . . ?
F24 Ti12 F32 85.25(15) . . ?
F31 Ti12 F32 81.07(13) . . ?
O24 Ti12 F23 96.6(2) . . ?
O23 Ti12 F23 93.85(16) . . ?
F24 Ti12 F23 165.94(17) . . ?
F31 Ti12 F23 83.67(15) . . ?
F32 Ti12 F23 85.22(14) . . ?
O25 Ti13 O26 97.2(2) . . ?
O25 Ti13 F25 96.6(2) . . ?
O26 Ti13 F25 98.3(2) . . ?
O25 Ti13 F37 89.94(17) . . ?
O26 Ti13 F37 89.74(16) . . ?
F25 Ti13 F37 168.84(17) . . ?
O25 Ti13 F40 91.01(17) . . ?
O26 Ti13 F40 168.84(17) . . ?
F25 Ti13 F40 88.19(17) . . ?
F37 Ti13 F40 82.67(13) . . ?
O25 Ti13 F33 171.70(17) . . ?
O26 Ti13 F33 90.68(17) . . ?
F25 Ti13 F33 84.77(19) . . ?
F37 Ti13 F33 87.45(14) . . ?
F40 Ti13 F33 80.85(13) . . ?
O28 Ti14 O27 96.82(19) . . ?
O28 Ti14 F26 97.6(2) . . ?
O27 Ti14 F26 98.8(2) . . ?
O28 Ti14 F38 90.87(17) . . ?
O27 Ti14 F38 171.42(18) . . ?
F26 Ti14 F38 83.9(2) . . ?
O28 Ti14 F34 88.41(18) . . ?
O27 Ti14 F34 94.13(17) . . ?
F26 Ti14 F34 165.0(2) . . ?
F38 Ti14 F34 82.25(17) . . ?
O28 Ti14 F37 171.59(17) . . ?
O27 Ti14 F37 88.50(17) . . ?
F26 Ti14 F37 87.95(16) . . ?
F38 Ti14 F37 83.43(13) . . ?
F34 Ti14 F37 84.71(14) . . ?
O30 Ti15 O29 98.39(17) . . ?
O30 Ti15 F27 102.0(2) . . ?
O29 Ti15 F27 97.44(17) . . ?
O30 Ti15 F38 167.07(17) . . ?
O29 Ti15 F38 91.26(16) . . ?
F27 Ti15 F38 85.2(2) . . ?
O30 Ti15 F35 90.51(16) . . ?
O29 Ti15 F35 88.26(15) . . ?
F27 Ti15 F35 165.30(18) . . ?
F38 Ti15 F35 81.16(16) . . ?
O30 Ti15 F39 89.74(15) . . ?
O29 Ti15 F39 167.88(16) . . ?
F27 Ti15 F39 89.58(15) . . ?
F38 Ti15 F39 79.45(13) . . ?
F35 Ti15 F39 82.66(13) . . ?
O32 Ti16 O31 96.40(18) . . ?
O32 Ti16 F28 100.2(2) . . ?
O31 Ti16 F28 93.52(18) . . ?
O32 Ti16 F39 90.52(16) . . ?
O31 Ti16 F39 90.83(16) . . ?
F28 Ti16 F39 167.89(17) . . ?
O32 Ti16 F40 89.30(16) . . ?
O31 Ti16 F40 174.30(16) . . ?
F28 Ti16 F40 85.49(16) . . ?
F39 Ti16 F40 89.07(13) . . ?
O32 Ti16 F36 170.44(16) . . ?
O31 Ti16 F36 90.92(15) . . ?
F28 Ti16 F36 85.42(16) . . ?
F39 Ti16 F36 83.22(12) . . ?
F40 Ti16 F36 83.41(13) . . ?
C177 O17 Ti9 154.5(5) . . ?
C188 O18 Ti9 140.8(5) . . ?
C199 O19 Ti10 147.1(4) . . ?
C210 O20 Ti10 159.5(4) . . ?
C221 O21 Ti11 153.5(3) . . ?
C232 O22 Ti11 151.1(3) . . ?
C243 O23 Ti12 135.4(3) . . ?
C254 O24 Ti12 165.7(4) . . ?
C265 O25 Ti13 139.7(4) . . ?
C276 O26 Ti13 153.6(4) . . ?
C287 O27 Ti14 141.4(4) . . ?
C298 O28 Ti14 161.6(4) . . ?
C309 O29 Ti15 142.6(3) . . ?
C320 O30 Ti15 153.5(3) . . ?
C331 O31 Ti16 139.3(4) . . ?
C342 O32 Ti16 158.9(4) . . ?
Ti9 F21 Na4 116.5(3) . . ?
Ti9 F21 Na3 100.8(3) . . ?
Ti12 F24 Na3 105.1(3) . . ?
Ti12 F24 Na4 111.7(3) . . ?
Ti13 F25 Na2 125.4(4) . . ?
Ti13 F25 Na3 96.2(3) . . ?
Ti13 F25 Na4 136.0(4) . . ?
Ti16 F28 Na3 97.9(4) . . ?
Ti16 F28 Na2 126.7(3) . . ?
Ti16 F28 Na4 137.8(4) . . ?
Ti10 F29 Ti9 165.9(2) . . ?
Ti10 F30 Ti11 162.88(18) . . ?
Ti11 F31 Ti12 161.19(19) . . ?
Ti9 F32 Ti12 148.59(18) . . ?
Ti9 F32 Na3 112.4(4) . . ?
Ti12 F32 Na3 98.6(4) . . ?
Ti10 F33 Ti13 152.73(19) . . ?
Ti10 F33 Na3 106.3(3) . . ?
Ti13 F33 Na3 87.7(3) . . ?
Ti10 F34 Ti14 159.5(2) . . ?
Ti11 F35 Ti15 157.53(18) . . ?
Ti11 F36 Ti16 152.34(17) . . ?
Ti11 F36 Na3 110.1(3) . . ?
Ti16 F36 Na3 85.9(3) . . ?
Ti13 F37 Ti14 152.00(18) . . ?
Ti14 F38 Ti15 152.9(2) . . ?
Ti16 F39 Ti15 157.76(17) . . ?
Ti16 F40 Ti13 159.27(17) . . ?
Ti16 F40 Na3 86.7(4) . . ?
Ti13 F40 Na3 100.3(4) . . ?
O17 C177 C178 118.6(6) . . ?
O17 C177 C182 119.3(7) . . ?
C178 C177 C182 122.1(6) . . ?
C177 C178 C179 117.1(7) . . ?
C177 C178 C264 122.9(6) . . ?
C179 C178 C264 120.0(7) . . ?
C180 C179 C178 123.0(8) . . ?
C180 C179 H179 118.5 . . ?
C178 C179 H179 118.5 . . ?
C181 C180 C179 117.0(6) . . ?
C181 C180 C183 121.4(7) . . ?
C179 C180 C183 121.5(8) . . ?
C180 C181 C182 122.1(7) . . ?
C180 C181 H181 119.0 . . ?
C182 C181 H181 119.0 . . ?
C177 C182 C181 118.5(8) . . ?
C177 C182 C187 121.9(6) . . ?
C181 C182 C187 119.6(7) . . ?
C185 C183 C180 110.6(7) . . ?
C85Y C183 C180 111.9(12) . . ?
C185 C183 C184 114.8(10) . . ?
C180 C183 C184 107.8(8) . . ?
C85Y C183 C86Y 116.8(13) . . ?
C180 C183 C86Y 109.4(9) . . ?
C185 C183 C186 106.2(9) . . ?
C180 C183 C186 111.1(9) . . ?
C184 C183 C186 106.3(11) . . ?
C85Y C183 C84Y 106.7(13) . . ?
C180 C183 C84Y 111.3(9) . . ?
C86Y C183 C84Y 100.2(12) . . ?
C183 C184 H84A 109.5 . . ?
C183 C184 H84B 109.5 . . ?
H84A C184 H84B 109.5 . . ?
C183 C184 H84C 109.5 . . ?
H84A C184 H84C 109.5 . . ?
H84B C184 H84C 109.5 . . ?
C183 C185 H85G 109.5 . . ?
C183 C185 H85H 109.5 . . ?
H85G C185 H85H 109.5 . . ?
C183 C185 H85I 109.5 . . ?
H85G C185 H85I 109.5 . . ?
H85H C185 H85I 109.5 . . ?
C183 C186 H86G 109.5 . . ?
C183 C186 H86H 109.5 . . ?
H86G C186 H86H 109.5 . . ?
C183 C186 H86I 109.5 . . ?
H86G C186 H86I 109.5 . . ?
H86H C186 H86I 109.5 . . ?
C183 C84Y H84D 109.5 . . ?
C183 C84Y H84E 109.5 . . ?
H84D C84Y H84E 109.5 . . ?
C183 C84Y H84F 109.5 . . ?
H84D C84Y H84F 109.5 . . ?
H84E C84Y H84F 109.5 . . ?
C183 C85Y H85J 109.5 . . ?
C183 C85Y H85K 109.5 . . ?
H85J C85Y H85K 109.5 . . ?
C183 C85Y H85L 109.5 . . ?
H85J C85Y H85L 109.5 . . ?
H85K C85Y H85L 109.5 . . ?
C183 C86Y H86J 109.5 . . ?
C183 C86Y H86K 109.5 . . ?
H86J C86Y H86K 109.5 . . ?
C183 C86Y H86L 109.5 . . ?
H86J C86Y H86L 109.5 . . ?
H86K C86Y H86L 109.5 . . ?
C189 C187 C182 111.0(7) . . ?
C189 C187 H87G 109.4 . . ?
C182 C187 H87G 109.4 . . ?
C189 C187 H87H 109.4 . . ?
C182 C187 H87H 109.4 . . ?
H87G C187 H87H 108.0 . . ?
C189 C188 O18 119.2(6) . . ?
C189 C188 C193 123.4(6) . . ?
O18 C188 C193 117.4(7) . . ?
C188 C189 C190 116.5(7) . . ?
C188 C189 C187 123.0(6) . . ?
C190 C189 C187 120.6(7) . . ?
C191 C190 C189 122.6(8) . . ?
C191 C190 H190 118.7 . . ?
C189 C190 H190 118.7 . . ?
C192 C191 C190 117.7(7) . . ?
C192 C191 C194 121.0(8) . . ?
C190 C191 C194 121.3(8) . . ?
C191 C192 C193 122.5(8) . . ?
C191 C192 H192 118.8 . . ?
C193 C192 H192 118.8 . . ?
C188 C193 C192 117.0(8) . . ?
C188 C193 C198 121.7(6) . . ?
C192 C193 C198 121.2(7) . . ?
C197 C194 C196 112.1(10) . . ?
C197 C194 C191 113.1(8) . . ?
C196 C194 C191 111.0(8) . . ?
C197 C194 C195 107.2(11) . . ?
C196 C194 C195 109.1(9) . . ?
C191 C194 C195 103.9(9) . . ?
C194 C195 H95A 109.5 . . ?
C194 C195 H95B 109.5 . . ?
H95A C195 H95B 109.5 . . ?
C194 C195 H95C 109.5 . . ?
H95A C195 H95C 109.5 . . ?
H95B C195 H95C 109.5 . . ?
C194 C196 H96D 109.5 . . ?
C194 C196 H96E 109.5 . . ?
H96D C196 H96E 109.5 . . ?
C194 C196 H96F 109.5 . . ?
H96D C196 H96F 109.5 . . ?
H96E C196 H96F 109.5 . . ?
C194 C197 H97D 109.5 . . ?
C194 C197 H97E 109.5 . . ?
H97D C197 H97E 109.5 . . ?
C194 C197 H97F 109.5 . . ?
H97D C197 H97F 109.5 . . ?
H97E C197 H97F 109.5 . . ?
C193 C198 C200 115.3(7) . . ?
C193 C198 H98D 108.5 . . ?
C200 C198 H98D 108.5 . . ?
C193 C198 H98E 108.5 . . ?
C200 C198 H98E 108.5 . . ?
H98D C198 H98E 107.5 . . ?
O19 C199 C200 118.3(7) . . ?
O19 C199 C204 119.4(6) . . ?
C200 C199 C204 122.2(6) . . ?
C199 C200 C201 118.4(8) . . ?
C199 C200 C198 120.8(7) . . ?
C201 C200 C198 120.8(7) . . ?
C202 C201 C200 121.4(8) . . ?
C202 C201 H201 119.3 . . ?
C200 C201 H201 119.3 . . ?
C201 C202 C203 118.1(8) . . ?
C201 C202 C205 123.1(9) . . ?
C203 C202 C205 118.7(10) . . ?
C202 C203 C204 123.0(8) . . ?
C202 C203 H203 118.5 . . ?
C204 C203 H203 118.5 . . ?
C203 C204 C199 116.3(7) . . ?
C203 C204 C209 122.4(7) . . ?
C199 C204 C209 121.3(6) . . ?
C206 C205 C207 111.7(11) . . ?
C206 C205 C202 109.3(8) . . ?
C207 C205 C202 111.1(8) . . ?
C206 C205 C208 107.5(10) . . ?
C207 C205 C208 108.4(8) . . ?
C202 C205 C208 108.7(10) . . ?
C205 C206 H06A 109.5 . . ?
C205 C206 H06B 109.5 . . ?
H06A C206 H06B 109.5 . . ?
C205 C206 H06C 109.5 . . ?
H06A C206 H06C 109.5 . . ?
H06B C206 H06C 109.5 . . ?
C205 C207 H07D 109.5 . . ?
C205 C207 H07E 109.5 . . ?
H07D C207 H07E 109.5 . . ?
C205 C207 H07F 109.5 . . ?
H07D C207 H07F 109.5 . . ?
H07E C207 H07F 109.5 . . ?
C205 C208 H08D 109.5 . . ?
C205 C208 H08E 109.5 . . ?
H08D C208 H08E 109.5 . . ?
C205 C208 H08F 109.5 . . ?
H08D C208 H08F 109.5 . . ?
H08E C208 H08F 109.5 . . ?
C204 C209 C211 109.8(5) . . ?
C204 C209 H09D 109.7 . . ?
C211 C209 H09D 109.7 . . ?
C204 C209 H09E 109.7 . . ?
C211 C209 H09E 109.7 . . ?
H09D C209 H09E 108.2 . . ?
O20 C210 C215 118.3(5) . . ?
O20 C210 C211 119.3(5) . . ?
C215 C210 C211 122.4(6) . . ?
C212 C211 C210 118.1(6) . . ?
C212 C211 C209 120.5(6) . . ?
C210 C211 C209 121.1(6) . . ?
C211 C212 C213 122.0(6) . . ?
C211 C212 H212 119.0 . . ?
C213 C212 H212 119.0 . . ?
C214 C213 C212 118.2(6) . . ?
C214 C213 C216 121.5(6) . . ?
C212 C213 C216 120.3(6) . . ?
C213 C214 C215 122.2(6) . . ?
C213 C214 H214 118.9 . . ?
C215 C214 H214 118.9 . . ?
C210 C215 C214 117.1(5) . . ?
C210 C215 C220 122.2(5) . . ?
C214 C215 C220 120.7(5) . . ?
C217 C216 C218 109.2(7) . . ?
C217 C216 C213 112.9(7) . . ?
C218 C216 C213 113.2(7) . . ?
C217 C216 C219 108.0(10) . . ?
C218 C216 C219 106.4(9) . . ?
C213 C216 C219 106.9(7) . . ?
C216 C217 H17A 109.5 . . ?
C216 C217 H17B 109.5 . . ?
H17A C217 H17B 109.5 . . ?
C216 C217 H17C 109.5 . . ?
H17A C217 H17C 109.5 . . ?
H17B C217 H17C 109.5 . . ?
C216 C218 H18G 109.5 . . ?
C216 C218 H18H 109.5 . . ?
H18G C218 H18H 109.5 . . ?
C216 C218 H18I 109.5 . . ?
H18G C218 H18I 109.5 . . ?
H18H C218 H18I 109.5 . . ?
C216 C219 H19M 109.5 . . ?
C216 C219 H19N 109.5 . . ?
H19M C219 H19N 109.5 . . ?
C216 C219 H19O 109.5 . . ?
H19M C219 H19O 109.5 . . ?
H19N C219 H19O 109.5 . . ?
C222 C220 C215 114.1(5) . . ?
C222 C220 H20M 108.7 . . ?
C215 C220 H20M 108.7 . . ?
C222 C220 H20N 108.7 . . ?
C215 C220 H20N 108.7 . . ?
H20M C220 H20N 107.6 . . ?
O21 C221 C222 118.9(5) . . ?
O21 C221 C226 119.7(5) . . ?
C222 C221 C226 121.4(5) . . ?
C223 C222 C221 117.4(5) . . ?
C223 C222 C220 121.0(5) . . ?
C221 C222 C220 121.7(5) . . ?
C222 C223 C224 124.0(5) . . ?
C222 C223 H223 118.0 . . ?
C224 C223 H223 118.0 . . ?
C223 C224 C225 115.9(5) . . ?
C223 C224 C227 120.6(5) . . ?
C225 C224 C227 123.5(5) . . ?
C226 C225 C224 123.1(5) . . ?
C226 C225 H225 118.5 . . ?
C224 C225 H225 118.5 . . ?
C225 C226 C221 118.1(5) . . ?
C225 C226 C231 120.7(5) . . ?
C221 C226 C231 121.1(5) . . ?
C229 C227 C228 109.7(6) . . ?
C229 C227 C224 108.9(5) . . ?
C228 C227 C224 112.3(5) . . ?
C229 C227 C230 109.4(6) . . ?
C228 C227 C230 108.7(5) . . ?
C224 C227 C230 107.7(5) . . ?
C227 C228 H28A 109.5 . . ?
C227 C228 H28B 109.5 . . ?
H28A C228 H28B 109.5 . . ?
C227 C228 H28C 109.5 . . ?
H28A C228 H28C 109.5 . . ?
H28B C228 H28C 109.5 . . ?
C227 C229 H29D 109.5 . . ?
C227 C229 H29E 109.5 . . ?
H29D C229 H29E 109.5 . . ?
C227 C229 H29F 109.5 . . ?
H29D C229 H29F 109.5 . . ?
H29E C229 H29F 109.5 . . ?
C227 C230 H30G 109.5 . . ?
C227 C230 H30H 109.5 . . ?
H30G C230 H30H 109.5 . . ?
C227 C230 H30I 109.5 . . ?
H30G C230 H30I 109.5 . . ?
H30H C230 H30I 109.5 . . ?
C233 C231 C226 110.0(4) . . ?
C233 C231 H31G 109.7 . . ?
C226 C231 H31G 109.7 . . ?
C233 C231 H31H 109.7 . . ?
C226 C231 H31H 109.7 . . ?
H31G C231 H31H 108.2 . . ?
C237 C232 O22 119.6(5) . . ?
C237 C232 C233 121.9(5) . . ?
O22 C232 C233 118.5(4) . . ?
C234 C233 C232 117.9(5) . . ?
C234 C233 C231 120.1(5) . . ?
C232 C233 C231 121.7(5) . . ?
C233 C234 C235 122.7(5) . . ?
C233 C234 H234 118.6 . . ?
C235 C234 H234 118.6 . . ?
C234 C235 C236 116.7(5) . . ?
C234 C235 C238 120.4(4) . . ?
C236 C235 C238 122.8(5) . . ?
C237 C236 C235 122.6(5) . . ?
C237 C236 H236 118.7 . . ?
C235 C236 H236 118.7 . . ?
C232 C237 C236 118.0(5) . . ?
C232 C237 C242 122.6(4) . . ?
C236 C237 C242 119.4(4) . . ?
C239 C238 C240 110.0(5) . . ?
C239 C238 C235 111.8(4) . . ?
C240 C238 C235 110.9(5) . . ?
C239 C238 C241 107.8(5) . . ?
C240 C238 C241 109.2(5) . . ?
C235 C238 C241 107.0(5) . . ?
C238 C239 H39A 109.5 . . ?
C238 C239 H39B 109.5 . . ?
H39A C239 H39B 109.5 . . ?
C238 C239 H39C 109.5 . . ?
H39A C239 H39C 109.5 . . ?
H39B C239 H39C 109.5 . . ?
C238 C240 H40D 109.5 . . ?
C238 C240 H40E 109.5 . . ?
H40D C240 H40E 109.5 . . ?
C238 C240 H40F 109.5 . . ?
H40D C240 H40F 109.5 . . ?
H40E C240 H40F 109.5 . . ?
C238 C241 H41G 109.5 . . ?
C238 C241 H41H 109.5 . . ?
H41G C241 H41H 109.5 . . ?
C238 C241 H41I 109.5 . . ?
H41G C241 H41I 109.5 . . ?
H41H C241 H41I 109.5 . . ?
C237 C242 C244 112.6(4) . . ?
C237 C242 H42G 109.1 . . ?
C244 C242 H42G 109.1 . . ?
C237 C242 H42H 109.1 . . ?
C244 C242 H42H 109.1 . . ?
H42G C242 H42H 107.8 . . ?
O23 C243 C248 121.6(5) . . ?
O23 C243 C244 118.2(5) . . ?
C248 C243 C244 120.1(5) . . ?
C245 C244 C243 119.2(5) . . ?
C245 C244 C242 121.4(5) . . ?
C243 C244 C242 119.3(5) . . ?
C244 C245 C246 121.8(5) . . ?
C244 C245 H245 119.1 . . ?
C246 C245 H245 119.1 . . ?
C247 C246 C245 117.0(5) . . ?
C247 C246 C249 120.6(5) . . ?
C245 C246 C249 122.4(5) . . ?
C246 C247 C248 123.4(5) . . ?
C246 C247 H247 118.3 . . ?
C248 C247 H247 118.3 . . ?
C247 C248 C243 118.4(5) . . ?
C247 C248 C253 120.6(5) . . ?
C243 C248 C253 120.9(5) . . ?
C251 C249 C250 108.9(6) . . ?
C251 C249 C252 108.5(6) . . ?
C250 C249 C252 108.6(5) . . ?
C251 C249 C246 112.4(5) . . ?
C250 C249 C246 109.3(5) . . ?
C252 C249 C246 109.1(5) . . ?
C249 C250 H50A 109.5 . . ?
C249 C250 H50B 109.5 . . ?
H50A C250 H50B 109.5 . . ?
C249 C250 H50C 109.5 . . ?
H50A C250 H50C 109.5 . . ?
H50B C250 H50C 109.5 . . ?
C249 C251 H51G 109.5 . . ?
C249 C251 H51H 109.5 . . ?
H51G C251 H51H 109.5 . . ?
C249 C251 H51I 109.5 . . ?
H51G C251 H51I 109.5 . . ?
H51H C251 H51I 109.5 . . ?
C249 C252 H52M 109.5 . . ?
C249 C252 H52N 109.5 . . ?
H52M C252 H52N 109.5 . . ?
C249 C252 H52O 109.5 . . ?
H52M C252 H52O 109.5 . . ?
H52N C252 H52O 109.5 . . ?
C248 C253 C255 114.1(5) . . ?
C248 C253 H53M 108.7 . . ?
C255 C253 H53M 108.7 . . ?
C248 C253 H53N 108.7 . . ?
C255 C253 H53N 108.7 . . ?
H53M C253 H53N 107.6 . . ?
O24 C254 C255 119.0(5) . . ?
O24 C254 C259 118.1(5) . . ?
C255 C254 C259 122.8(5) . . ?
C256 C255 C254 117.4(5) . . ?
C256 C255 C253 121.7(5) . . ?
C254 C255 C253 120.9(5) . . ?
C255 C256 C257 122.6(6) . . ?
C255 C256 H256 118.7 . . ?
C257 C256 H256 118.7 . . ?
C258 C257 C256 116.7(6) . . ?
C258 C257 C260 120.5(6) . . ?
C256 C257 C260 122.9(6) . . ?
C257 C258 C259 124.0(6) . . ?
C257 C258 H258 118.0 . . ?
C259 C258 H258 118.0 . . ?
C258 C259 C254 116.5(6) . . ?
C258 C259 C264 119.8(5) . . ?
C254 C259 C264 123.7(5) . . ?
C263 C260 C261 107.2(12) . . ?
C263 C260 C257 113.8(7) . . ?
C261 C260 C257 108.2(8) . . ?
C263 C260 C262 111.8(13) . . ?
C261 C260 C262 103.7(10) . . ?
C257 C260 C262 111.4(9) . . ?
C260 C261 H61A 109.5 . . ?
C260 C261 H61B 109.5 . . ?
H61A C261 H61B 109.5 . . ?
C260 C261 H61C 109.5 . . ?
H61A C261 H61C 109.5 . . ?
H61B C261 H61C 109.5 . . ?
C260 C262 H62D 109.5 . . ?
C260 C262 H62E 109.5 . . ?
H62D C262 H62E 109.5 . . ?
C260 C262 H62F 109.5 . . ?
H62D C262 H62F 109.5 . . ?
H62E C262 H62F 109.5 . . ?
C260 C263 H63J 109.5 . . ?
C260 C263 H63K 109.5 . . ?
H63J C263 H63K 109.5 . . ?
C260 C263 H63L 109.5 . . ?
H63J C263 H63L 109.5 . . ?
H63K C263 H63L 109.5 . . ?
C259 C264 C178 113.8(6) . . ?
C259 C264 H64J 108.8 . . ?
C178 C264 H64J 108.8 . . ?
C259 C264 H64K 108.8 . . ?
C178 C264 H64K 108.8 . . ?
H64J C264 H64K 107.7 . . ?
O25 C265 C266 119.8(6) . . ?
O25 C265 C270 119.3(7) . . ?
C266 C265 C270 120.9(7) . . ?
C267 C266 C265 119.6(7) . . ?
C267 C266 C352 119.4(7) . . ?
C265 C266 C352 120.9(6) . . ?
C268 C267 C266 122.8(8) . . ?
C268 C267 H267 118.6 . . ?
C266 C267 H267 118.6 . . ?
C267 C268 C269 116.4(8) . . ?
C267 C268 C271 123.0(8) . . ?
C269 C268 C271 120.6(7) . . ?
C270 C269 C268 123.3(7) . . ?
C270 C269 H269 118.3 . . ?
C268 C269 H269 118.3 . . ?
C265 C270 C269 116.8(8) . . ?
C265 C270 C275 121.8(7) . . ?
C269 C270 C275 120.8(7) . . ?
C272 C271 C273 111.5(8) . . ?
C272 C271 C274 109.9(9) . . ?
C273 C271 C274 111.1(8) . . ?
C272 C271 C268 110.7(7) . . ?
C273 C271 C268 105.2(8) . . ?
C274 C271 C268 108.4(7) . . ?
C271 C272 H72A 109.5 . . ?
C271 C272 H72B 109.5 . . ?
H72A C272 H72B 109.5 . . ?
C271 C272 H72C 109.5 . . ?
H72A C272 H72C 109.5 . . ?
H72B C272 H72C 109.5 . . ?
C271 C273 H73D 109.5 . . ?
C271 C273 H73E 109.5 . . ?
H73D C273 H73E 109.5 . . ?
C271 C273 H73F 109.5 . . ?
H73D C273 H73F 109.5 . . ?
H73E C273 H73F 109.5 . . ?
C271 C274 H74G 109.5 . . ?
C271 C274 H74H 109.5 . . ?
H74G C274 H74H 109.5 . . ?
C271 C274 H74I 109.5 . . ?
H74G C274 H74I 109.5 . . ?
H74H C274 H74I 109.5 . . ?
C277 C275 C270 108.4(7) . . ?
C277 C275 H75G 110.0 . . ?
C270 C275 H75G 110.0 . . ?
C277 C275 H75H 110.0 . . ?
C270 C275 H75H 110.0 . . ?
H75G C275 H75H 108.4 . . ?
O26 C276 C281 120.1(6) . . ?
O26 C276 C277 117.9(6) . . ?
C281 C276 C277 121.9(6) . . ?
C278 C277 C276 117.2(7) . . ?
C278 C277 C275 121.4(7) . . ?
C276 C277 C275 121.1(6) . . ?
C279 C278 C277 124.2(7) . . ?
C279 C278 H278 117.9 . . ?
C277 C278 H278 117.9 . . ?
C278 C279 C280 116.2(6) . . ?
C278 C279 C282 120.4(7) . . ?
C280 C279 C282 123.4(8) . . ?
C281 C280 C279 122.7(7) . . ?
C281 C280 H280 118.7 . . ?
C279 C280 H280 118.7 . . ?
C276 C281 C280 117.9(6) . . ?
C276 C281 C286 122.1(5) . . ?
C280 C281 C286 120.0(6) . . ?
C283 C282 C279 109.7(7) . . ?
C283 C282 C285 110.5(10) . . ?
C279 C282 C285 111.6(7) . . ?
C283 C282 C284 109.3(8) . . ?
C279 C282 C284 106.9(8) . . ?
C285 C282 C284 108.8(9) . . ?
C282 C283 H83A 109.5 . . ?
C282 C283 H83B 109.5 . . ?
H83A C283 H83B 109.5 . . ?
C282 C283 H83C 109.5 . . ?
H83A C283 H83C 109.5 . . ?
H83B C283 H83C 109.5 . . ?
C282 C284 H84G 109.5 . . ?
C282 C284 H84H 109.5 . . ?
H84G C284 H84H 109.5 . . ?
C282 C284 H84I 109.5 . . ?
H84G C284 H84I 109.5 . . ?
H84H C284 H84I 109.5 . . ?
C282 C285 H85M 109.5 . . ?
C282 C285 H85N 109.5 . . ?
H85M C285 H85N 109.5 . . ?
C282 C285 H85O 109.5 . . ?
H85M C285 H85O 109.5 . . ?
H85N C285 H85O 109.5 . . ?
C288 C286 C281 117.5(5) . . ?
C288 C286 H86M 107.9 . . ?
C281 C286 H86M 107.9 . . ?
C288 C286 H86N 107.9 . . ?
C281 C286 H86N 107.9 . . ?
H86M C286 H86N 107.2 . . ?
O27 C287 C288 118.5(6) . . ?
O27 C287 C292 119.9(6) . . ?
C288 C287 C292 121.6(6) . . ?
C289 C288 C287 119.3(7) . . ?
C289 C288 C286 120.4(6) . . ?
C287 C288 C286 120.2(6) . . ?
C288 C289 C290 122.3(7) . . ?
C288 C289 H289 118.8 . . ?
C290 C289 H289 118.8 . . ?
C291 C290 C289 116.2(6) . . ?
C291 C290 C293 121.9(8) . . ?
C289 C290 C293 121.9(7) . . ?
C292 C291 C290 123.9(7) . . ?
C292 C291 H291 118.0 . . ?
C290 C291 H291 118.0 . . ?
C291 C292 C287 116.7(6) . . ?
C291 C292 C297 119.9(7) . . ?
C287 C292 C297 123.3(6) . . ?
C295 C293 C290 115.1(15) . . ?
C290 C293 C95X 108.9(16) . . ?
C290 C293 C96X 114.3(14) . . ?
C95X C293 C96X 110.8(15) . . ?
C295 C293 C294 111.2(13) . . ?
C290 C293 C294 109.7(10) . . ?
C290 C293 C94X 103.4(10) . . ?
C95X C293 C94X 104.6(13) . . ?
C96X C293 C94X 114.1(14) . . ?
C295 C293 C296 106.8(11) . . ?
C290 C293 C296 106.7(11) . . ?
C294 C293 C296 107.0(14) . . ?
C293 C294 H94A 109.5 . . ?
C293 C294 H94B 109.5 . . ?
H94A C294 H94B 109.5 . . ?
C293 C294 H94C 109.5 . . ?
H94A C294 H94C 109.5 . . ?
H94B C294 H94C 109.5 . . ?
C293 C295 H95D 109.5 . . ?
C293 C295 H95E 109.5 . . ?
H95D C295 H95E 109.5 . . ?
C293 C295 H95F 109.5 . . ?
H95D C295 H95F 109.5 . . ?
H95E C295 H95F 109.5 . . ?
C293 C296 H96G 109.5 . . ?
C293 C296 H96H 109.5 . . ?
H96G C296 H96H 109.5 . . ?
C293 C296 H96I 109.5 . . ?
H96G C296 H96I 109.5 . . ?
H96H C296 H96I 109.5 . . ?
C293 C94X H94D 109.5 . . ?
C293 C94X H94E 109.5 . . ?
H94D C94X H94E 109.5 . . ?
C293 C94X H94F 109.5 . . ?
H94D C94X H94F 109.5 . . ?
H94E C94X H94F 109.5 . . ?
C293 C95X H95G 109.5 . . ?
C293 C95X H95H 109.5 . . ?
H95G C95X H95H 109.5 . . ?
C293 C95X H95I 109.5 . . ?
H95G C95X H95I 109.5 . . ?
H95H C95X H95I 109.5 . . ?
C293 C96X H96J 109.5 . . ?
C293 C96X H96K 109.5 . . ?
H96J C96X H96K 109.5 . . ?
C293 C96X H96L 109.5 . . ?
H96J C96X H96L 109.5 . . ?
H96K C96X H96L 109.5 . . ?
C292 C297 C299 111.3(5) . . ?
C292 C297 H97G 109.4 . . ?
C299 C297 H97G 109.4 . . ?
C292 C297 H97H 109.4 . . ?
C299 C297 H97H 109.4 . . ?
H97G C297 H97H 108.0 . . ?
O28 C298 C299 117.4(5) . . ?
O28 C298 C303 118.1(5) . . ?
C299 C298 C303 124.4(5) . . ?
C298 C299 C300 118.1(6) . . ?
C298 C299 C297 121.1(5) . . ?
C300 C299 C297 120.8(6) . . ?
C299 C300 C301 120.2(7) . . ?
C299 C300 H300 119.9 . . ?
C301 C300 H300 119.9 . . ?
C302 C301 C300 118.8(7) . . ?
C302 C301 C304 124.9(8) . . ?
C300 C301 C304 116.2(9) . . ?
C301 C302 C303 123.4(8) . . ?
C301 C302 H302 118.3 . . ?
C303 C302 H302 118.3 . . ?
C298 C303 C302 114.8(6) . . ?
C298 C303 C308 123.2(5) . . ?
C302 C303 C308 122.0(6) . . ?
C305 C304 C306 107.2(11) . . ?
C305 C304 C301 106.1(11) . . ?
C306 C304 C301 112.3(9) . . ?
C305 C304 C307 110.5(13) . . ?
C306 C304 C307 106.7(12) . . ?
C301 C304 C307 114.0(10) . . ?
C304 C305 H05A 109.5 . . ?
C304 C305 H05B 109.5 . . ?
H05A C305 H05B 109.5 . . ?
C304 C305 H05C 109.5 . . ?
H05A C305 H05C 109.5 . . ?
H05B C305 H05C 109.5 . . ?
C304 C306 H06D 109.5 . . ?
C304 C306 H06E 109.5 . . ?
H06D C306 H06E 109.5 . . ?
C304 C306 H06F 109.5 . . ?
H06D C306 H06F 109.5 . . ?
H06E C306 H06F 109.5 . . ?
C304 C307 H07G 109.5 . . ?
C304 C307 H07H 109.5 . . ?
H07G C307 H07H 109.5 . . ?
C304 C307 H07I 109.5 . . ?
H07G C307 H07I 109.5 . . ?
H07H C307 H07I 109.5 . . ?
C310 C308 C303 114.8(5) . . ?
C310 C308 H08G 108.6 . . ?
C303 C308 H08G 108.6 . . ?
C310 C308 H08H 108.6 . . ?
C303 C308 H08H 108.6 . . ?
H08G C308 H08H 107.5 . . ?
C310 C309 O29 119.1(5) . . ?
C310 C309 C314 122.3(5) . . ?
O29 C309 C314 118.6(5) . . ?
C309 C310 C311 117.6(6) . . ?
C309 C310 C308 122.3(5) . . ?
C311 C310 C308 120.1(6) . . ?
C312 C311 C310 122.5(6) . . ?
C312 C311 H311 118.7 . . ?
C310 C311 H311 118.7 . . ?
C313 C312 C311 117.7(5) . . ?
C313 C312 C315 120.3(6) . . ?
C311 C312 C315 122.0(6) . . ?
C312 C313 C314 122.5(6) . . ?
C312 C313 H313 118.8 . . ?
C314 C313 H313 118.8 . . ?
C313 C314 C309 117.3(5) . . ?
C313 C314 C319 119.6(5) . . ?
C309 C314 C319 123.1(5) . . ?
C317 C315 C318 110.7(7) . . ?
C317 C315 C316 110.4(7) . . ?
C318 C315 C316 107.2(6) . . ?
C317 C315 C312 108.5(6) . . ?
C318 C315 C312 110.6(6) . . ?
C316 C315 C312 109.4(5) . . ?
C315 C316 H16A 109.5 . . ?
C315 C316 H16B 109.5 . . ?
H16A C316 H16B 109.5 . . ?
C315 C316 H16C 109.5 . . ?
H16A C316 H16C 109.5 . . ?
H16B C316 H16C 109.5 . . ?
C315 C317 H17D 109.5 . . ?
C315 C317 H17E 109.5 . . ?
H17D C317 H17E 109.5 . . ?
C315 C317 H17F 109.5 . . ?
H17D C317 H17F 109.5 . . ?
H17E C317 H17F 109.5 . . ?
C315 C318 H18J 109.5 . . ?
C315 C318 H18K 109.5 . . ?
H18J C318 H18K 109.5 . . ?
C315 C318 H18L 109.5 . . ?
H18J C318 H18L 109.5 . . ?
H18K C318 H18L 109.5 . . ?
C321 C319 C314 112.2(5) . . ?
C321 C319 H19P 109.2 . . ?
C314 C319 H19P 109.2 . . ?
C321 C319 H19Q 109.2 . . ?
C314 C319 H19Q 109.2 . . ?
H19P C319 H19Q 107.9 . . ?
O30 C320 C325 118.8(5) . . ?
O30 C320 C321 119.2(5) . . ?
C325 C320 C321 122.0(5) . . ?
C322 C321 C320 117.0(5) . . ?
C322 C321 C319 121.3(5) . . ?
C320 C321 C319 121.7(5) . . ?
C321 C322 C323 123.5(6) . . ?
C321 C322 H322 118.3 . . ?
C323 C322 H322 118.3 . . ?
C324 C323 C322 116.5(6) . . ?
C324 C323 C326 123.1(6) . . ?
C322 C323 C326 120.4(6) . . ?
C325 C324 C323 122.9(6) . . ?
C325 C324 H324 118.5 . . ?
C323 C324 H324 118.5 . . ?
C324 C325 C320 117.9(6) . . ?
C324 C325 C330 121.3(5) . . ?
C320 C325 C330 120.7(5) . . ?
C323 C326 C328 109.1(6) . . ?
C323 C326 C327 111.8(6) . . ?
C328 C326 C327 108.4(7) . . ?
C323 C326 C329 109.3(6) . . ?
C328 C326 C329 110.4(7) . . ?
C327 C326 C329 107.7(6) . . ?
C326 C327 H27A 109.5 . . ?
C326 C327 H27B 109.5 . . ?
H27A C327 H27B 109.5 . . ?
C326 C327 H27C 109.5 . . ?
H27A C327 H27C 109.5 . . ?
H27B C327 H27C 109.5 . . ?
C326 C328 H28D 109.5 . . ?
C326 C328 H28E 109.5 . . ?
H28D C328 H28E 109.5 . . ?
C326 C328 H28F 109.5 . . ?
H28D C328 H28F 109.5 . . ?
H28E C328 H28F 109.5 . . ?
C326 C329 H29G 109.5 . . ?
C326 C329 H29H 109.5 . . ?
H29G C329 H29H 109.5 . . ?
C326 C329 H29I 109.5 . . ?
H29G C329 H29I 109.5 . . ?
H29H C329 H29I 109.5 . . ?
C325 C330 C332 114.8(5) . . ?
C325 C330 H30J 108.6 . . ?
C332 C330 H30J 108.6 . . ?
C325 C330 H30K 108.6 . . ?
C332 C330 H30K 108.6 . . ?
H30J C330 H30K 107.6 . . ?
O31 C331 C336 121.1(5) . . ?
O31 C331 C332 119.3(5) . . ?
C336 C331 C332 119.6(6) . . ?
C333 C332 C331 118.7(5) . . ?
C333 C332 C330 123.1(6) . . ?
C331 C332 C330 118.1(5) . . ?
C332 C333 C334 123.7(6) . . ?
C332 C333 H333 118.1 . . ?
C334 C333 H333 118.1 . . ?
C333 C334 C335 116.4(6) . . ?
C333 C334 C337 121.5(6) . . ?
C335 C334 C337 122.0(6) . . ?
C336 C335 C334 122.7(6) . . ?
C336 C335 H335 118.7 . . ?
C334 C335 H335 118.7 . . ?
C335 C336 C331 118.9(6) . . ?
C335 C336 C341 120.4(6) . . ?
C331 C336 C341 120.7(6) . . ?
C338 C337 C339 111.9(10) . . ?
C338 C337 C334 114.8(8) . . ?
C339 C337 C334 113.6(6) . . ?
C338 C337 C340 106.6(13) . . ?
C339 C337 C340 102.7(9) . . ?
C334 C337 C340 106.2(7) . . ?
C337 C338 H38A 109.5 . . ?
C337 C338 H38B 109.5 . . ?
H38A C338 H38B 109.5 . . ?
C337 C338 H38C 109.5 . . ?
H38A C338 H38C 109.5 . . ?
H38B C338 H38C 109.5 . . ?
C337 C339 H39D 109.5 . . ?
C337 C339 H39E 109.5 . . ?
H39D C339 H39E 109.5 . . ?
C337 C339 H39F 109.5 . . ?
H39D C339 H39F 109.5 . . ?
H39E C339 H39F 109.5 . . ?
C337 C340 H40G 109.5 . . ?
C337 C340 H40H 109.5 . . ?
H40G C340 H40H 109.5 . . ?
C337 C340 H40I 109.5 . . ?
H40G C340 H40I 109.5 . . ?
H40H C340 H40I 109.5 . . ?
C343 C341 C336 110.4(5) . . ?
C343 C341 H41J 109.6 . . ?
C336 C341 H41J 109.6 . . ?
C343 C341 H41K 109.6 . . ?
C336 C341 H41K 109.6 . . ?
H41J C341 H41K 108.1 . . ?
O32 C342 C343 119.2(5) . . ?
O32 C342 C347 119.9(5) . . ?
C343 C342 C347 120.9(6) . . ?
C344 C343 C342 118.8(6) . . ?
C344 C343 C341 121.7(6) . . ?
C342 C343 C341 119.4(6) . . ?
C345 C344 C343 122.5(6) . . ?
C345 C344 H344 118.8 . . ?
C343 C344 H344 118.8 . . ?
C344 C345 C346 117.0(6) . . ?
C344 C345 C348 120.4(6) . . ?
C346 C345 C348 122.6(6) . . ?
C345 C346 C347 123.2(6) . . ?
C345 C346 H346 118.4 . . ?
C347 C346 H346 118.4 . . ?
C346 C347 C342 117.5(5) . . ?
C346 C347 C352 120.6(5) . . ?
C342 C347 C352 121.8(5) . . ?
C349 C348 C350 110.2(7) . . ?
C349 C348 C345 112.5(6) . . ?
C350 C348 C345 109.8(7) . . ?
C349 C348 C351 106.7(7) . . ?
C350 C348 C351 109.5(7) . . ?
C345 C348 C351 108.0(6) . . ?
C348 C349 H49A 109.5 . . ?
C348 C349 H49B 109.5 . . ?
H49A C349 H49B 109.5 . . ?
C348 C349 H49C 109.5 . . ?
H49A C349 H49C 109.5 . . ?
H49B C349 H49C 109.5 . . ?
C348 C350 H50D 109.5 . . ?
C348 C350 H50E 109.5 . . ?
H50D C350 H50E 109.5 . . ?
C348 C350 H50F 109.5 . . ?
H50D C350 H50F 109.5 . . ?
H50E C350 H50F 109.5 . . ?
C348 C351 H51J 109.5 . . ?
C348 C351 H51K 109.5 . . ?
H51J C351 H51K 109.5 . . ?
C348 C351 H51L 109.5 . . ?
H51J C351 H51L 109.5 . . ?
H51K C351 H51L 109.5 . . ?
C266 C352 C347 112.5(6) . . ?
C266 C352 H52P 109.1 . . ?
C347 C352 H52P 109.1 . . ?
C266 C352 H52Q 109.1 . . ?
C347 C352 H52Q 109.1 . . ?
H52P C352 H52Q 107.8 . . ?
F6 Na1 N5 146.8(5) . . ?
F6 Na1 N9 97.4(4) . . ?
N5 Na1 N9 94.3(6) . . ?
F25 Na2 F28 88.6(4) . . ?
F25 Na2 N11 103.2(5) . . ?
F28 Na2 N11 103.7(5) . . ?
F28 Na3 F24 80.1(5) . . ?
F28 Na3 F40 66.1(3) . . ?
F24 Na3 F40 133.5(6) . . ?
F28 Na3 F36 66.2(4) . . ?
F24 Na3 F36 74.7(4) . . ?
F40 Na3 F36 63.1(3) . . ?
F28 Na3 F32 143.0(7) . . ?
F24 Na3 F32 63.3(3) . . ?
F40 Na3 F32 145.4(6) . . ?
F36 Na3 F32 106.2(5) . . ?
F28 Na3 F25 89.7(4) . . ?
F24 Na3 F25 152.2(6) . . ?
F40 Na3 F25 61.5(3) . . ?
F36 Na3 F25 124.5(5) . . ?
F32 Na3 F25 120.3(6) . . ?
F28 Na3 F21 144.0(6) . . ?
F24 Na3 F21 110.9(5) . . ?
F40 Na3 F21 115.3(5) . . ?
F36 Na3 F21 148.9(6) . . ?
F32 Na3 F21 56.0(3) . . ?
F25 Na3 F21 64.4(4) . . ?
F28 Na3 F33 120.8(5) . . ?
F24 Na3 F33 151.0(5) . . ?
F40 Na3 F33 55.7(3) . . ?
F36 Na3 F33 94.6(4) . . ?
F32 Na3 F33 95.3(4) . . ?
F25 Na3 F33 54.8(3) . . ?
F21 Na3 F33 65.3(3) . . ?
F28 Na3 Ti16 36.4(2) . . ?
F24 Na3 Ti16 95.0(5) . . ?
F40 Na3 Ti16 39.4(2) . . ?
F36 Na3 Ti16 39.8(2) . . ?
F32 Na3 Ti16 145.6(5) . . ?
F25 Na3 Ti16 91.6(3) . . ?
F21 Na3 Ti16 153.9(5) . . ?
F33 Na3 Ti16 93.1(4) . . ?
F28 Na3 Ti13 89.0(4) . . ?
F24 Na3 Ti13 167.2(5) . . ?
F40 Na3 Ti13 34.08(19) . . ?
F36 Na3 Ti13 95.0(4) . . ?
F32 Na3 Ti13 128.0(5) . . ?
F25 Na3 Ti13 32.57(17) . . ?
F21 Na3 Ti13 81.8(4) . . ?
F33 Na3 Ti13 34.89(16) . . ?
Ti16 Na3 Ti13 72.2(3) . . ?
F28 Na3 Ti12 111.5(5) . . ?
F24 Na3 Ti12 32.47(18) . . ?
F40 Na3 Ti12 142.1(5) . . ?
F36 Na3 Ti12 81.0(3) . . ?
F32 Na3 Ti12 33.94(17) . . ?
F25 Na3 Ti12 152.8(5) . . ?
F21 Na3 Ti12 88.9(3) . . ?
F33 Na3 Ti12 120.3(4) . . ?
Ti16 Na3 Ti12 115.6(4) . . ?
Ti13 Na3 Ti12 154.9(4) . . ?
F28 Na3 Ti11 96.0(5) . . ?
F24 Na3 Ti11 74.3(3) . . ?
F40 Na3 Ti11 78.4(4) . . ?
F36 Na3 Ti11 30.18(17) . . ?
F32 Na3 Ti11 79.6(3) . . ?
F25 Na3 Ti11 132.8(5) . . ?
F21 Na3 Ti11 119.8(4) . . ?
F33 Na3 Ti11 83.0(3) . . ?
Ti16 Na3 Ti11 68.4(3) . . ?
Ti13 Na3 Ti11 100.6(3) . . ?
Ti12 Na3 Ti11 64.1(2) . . ?
F21 Na4 F24 107.5(5) . . ?
F21 Na4 F25 66.4(4) . . ?
F24 Na4 F25 124.2(6) . . ?
F21 Na4 F28 125.8(6) . . ?
F24 Na4 F28 63.9(3) . . ?
F25 Na4 F28 76.1(4) . . ?
N1 C353 C354 172.5(11) . . ?
C353 C354 H54I 109.5 . . ?
C353 C354 H54J 109.5 . . ?
H54I C354 H54J 109.5 . . ?
C353 C354 H54K 109.5 . . ?
H54I C354 H54K 109.5 . . ?
H54J C354 H54K 109.5 . . ?
N2 C355 C356 175.2(14) . . ?
C355 C356 H56A 109.5 . . ?
C355 C356 H56B 109.5 . . ?
H56A C356 H56B 109.5 . . ?
C355 C356 H56C 109.5 . . ?
H56A C356 H56C 109.5 . . ?
H56B C356 H56C 109.5 . . ?
N3 C357 C358 178.9(10) . . ?
C357 C358 H58A 109.5 . . ?
C357 C358 H58B 109.5 . . ?
H58A C358 H58B 109.5 . . ?
C357 C358 H58C 109.5 . . ?
H58A C358 H58C 109.5 . . ?
H58B C358 H58C 109.5 . . ?
N4 C359 C360 178.0(12) . . ?
C359 C360 H60A 109.5 . . ?
C359 C360 H60B 109.5 . . ?
H60A C360 H60B 109.5 . . ?
C359 C360 H60C 109.5 . . ?
H60A C360 H60C 109.5 . . ?
H60B C360 H60C 109.5 . . ?
C361 N5 Na1 162.2(16) . . ?
N5 C361 C362 175(2) . . ?
C361 C362 H62G 109.5 . . ?
C361 C362 H62H 109.5 . . ?
H62G C362 H62H 109.5 . . ?
C361 C362 H62I 109.5 . . ?
H62G C362 H62I 109.5 . . ?
H62H C362 H62I 109.5 . . ?
N6 C363 C364 160(3) . . ?
C363 C364 H64L 109.5 . . ?
C363 C364 H64M 109.5 . . ?
H64L C364 H64M 109.5 . . ?
C363 C364 H64N 109.5 . . ?
H64L C364 H64N 109.5 . . ?
H64M C364 H64N 109.5 . . ?
N6 C63Y C64Y 154(3) . . ?
C63Y C64Y H64O 109.5 . . ?
C63Y C64Y H64P 109.5 . . ?
H64O C64Y H64P 109.5 . . ?
C63Y C64Y H64Q 109.5 . . ?
H64O C64Y H64Q 109.5 . . ?
H64P C64Y H64Q 109.5 . . ?
N7 C365 C366 174.9(18) . . ?
C365 C366 H66C 109.5 . . ?
C365 C366 H66D 109.5 . . ?
H66C C366 H66D 109.5 . . ?
C365 C366 H66E 109.5 . . ?
H66C C366 H66E 109.5 . . ?
H66D C366 H66E 109.5 . . ?
N8 C367 C368 176.2(19) . . ?
C367 C368 H68A 109.5 . . ?
C367 C368 H68B 109.5 . . ?
H68A C368 H68B 109.5 . . ?
C367 C368 H68C 109.5 . . ?
H68A C368 H68C 109.5 . . ?
H68B C368 H68C 109.5 . . ?
N8 C67X C68X 174(2) . . ?
C67X C68X H68D 109.5 . . ?
C67X C68X H68E 109.5 . . ?
H68D C68X H68E 109.5 . . ?
C67X C68X H68F 109.5 . . ?
H68D C68X H68F 109.5 . . ?
H68E C68X H68F 109.5 . . ?
C369 N9 Na1 109.9(12) . . ?
N9 C369 C370 148.9(18) . . ?
C369 C370 H37A 109.5 . . ?
C369 C370 H37B 109.5 . . ?
H37A C370 H37B 109.5 . . ?
C369 C370 H37C 109.5 . . ?
H37A C370 H37C 109.5 . . ?
H37B C370 H37C 109.5 . . ?
N10 C371 C372 158(2) . . ?
C371 C372 H72D 109.5 . . ?
C371 C372 H72E 109.5 . . ?
H72D C372 H72E 109.5 . . ?
C371 C372 H72F 109.5 . . ?
H72D C372 H72F 109.5 . . ?
H72E C372 H72F 109.5 . . ?
C373 N11 Na2 163.9(17) . . ?
N11 C373 C374 177(3) . . ?
C373 C374 H74J 109.5 . . ?
C373 C374 H74K 109.5 . . ?
H74J C374 H74K 109.5 . . ?
C373 C374 H74L 109.5 . . ?
H74J C374 H74L 109.5 . . ?
H74K C374 H74L 109.5 . . ?
N12 C375 C376 179(4) . . ?
C375 C376 H76F 109.5 . . ?
C375 C376 H76G 109.5 . . ?
H76F C376 H76G 109.5 . . ?
C375 C376 H76H 109.5 . . ?
H76F C376 H76H 109.5 . . ?
H76G C376 H76H 109.5 . . ?
N13 C377 C378 172.4(19) . . ?
C377 C378 H78A 109.5 . . ?
C377 C378 H78B 109.5 . . ?
H78A C378 H78B 109.5 . . ?
C377 C378 H78C 109.5 . . ?
H78A C378 H78C 109.5 . . ?
H78B C378 H78C 109.5 . . ?
N14 C379 C380 156(3) . . ?
C379 C380 H80A 109.5 . . ?
C379 C380 H80B 109.5 . . ?
H80A C380 H80B 109.5 . . ?
C379 C380 H80C 109.5 . . ?
H80A C380 H80C 109.5 . . ?
H80B C380 H80C 109.5 . . ?
N15 C381 C382 166(2) . . ?
C381 C382 H82A 109.5 . . ?
C381 C382 H82B 109.5 . . ?
H82A C382 H82B 109.5 . . ?
C381 C382 H82C 109.5 . . ?
H82A C382 H82C 109.5 . . ?
H82B C382 H82C 109.5 . . ?
N16 C383 C384 175(2) . . ?
C383 C384 H84J 109.5 . . ?
C383 C384 H84K 109.5 . . ?
H84J C384 H84K 109.5 . . ?
C383 C384 H84L 109.5 . . ?
H84J C384 H84L 109.5 . . ?
H84K C384 H84L 109.5 . . ?
N17 C385 C386 174(3) . . ?
C385 C386 H86O 109.5 . . ?
C385 C386 H86P 109.5 . . ?
H86O C386 H86P 109.5 . . ?
C385 C386 H86Q 109.5 . . ?
H86O C386 H86Q 109.5 . . ?
H86P C386 H86Q 109.5 . . ?
N18 C387 C388 157(3) . . ?
C387 C388 H88C 109.5 . . ?
C387 C388 H88D 109.5 . . ?
H88C C388 H88D 109.5 . . ?
C387 C388 H88E 109.5 . . ?
H88C C388 H88E 109.5 . . ?
H88D C388 H88E 109.5 . . ?
N19 C389 C390 145.3(19) . . ?
C389 C390 H90A 109.5 . . ?
C389 C390 H90B 109.5 . . ?
H90A C390 H90B 109.5 . . ?
C389 C390 H90C 109.5 . . ?
H90A C390 H90C 109.5 . . ?
H90B C390 H90C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.758(4) . ?
Ti1 O2 1.815(4) . ?
Ti1 F1 1.905(4) . ?
Ti1 F12 1.980(3) . ?
Ti1 F9 1.991(3) . ?
Ti1 F2 2.079(4) . ?
Ti2 O4 1.775(4) . ?
Ti2 O3 1.787(3) . ?
Ti2 F9 1.924(3) . ?
Ti2 F14 1.953(3) . ?
Ti2 F10 1.986(3) . ?
Ti2 F13 1.990(3) . ?
Ti3 O6 1.771(3) . ?
Ti3 O5 1.796(4) . ?
Ti3 F15 1.932(3) . ?
Ti3 F11 1.950(3) . ?
Ti3 F10 1.994(3) . ?
Ti3 F16 2.035(3) . ?
Ti4 O8 1.791(4) . ?
Ti4 O7 1.815(4) . ?
Ti4 F3 1.890(4) . ?
Ti4 F12 1.989(3) . ?
Ti4 F11 2.019(3) . ?
Ti4 F4 2.065(4) . ?
Ti5 O10 1.796(4) . ?
Ti5 O9 1.803(4) . ?
Ti5 F17 1.962(3) . ?
Ti5 F20 1.986(3) . ?
Ti5 F5 1.989(4) . ?
Ti5 F13 1.995(3) . ?
Ti6 O12 1.767(4) . ?
Ti6 O11 1.789(4) . ?
Ti6 F18 1.949(3) . ?
Ti6 F14 1.981(3) . ?
Ti6 F17 2.004(3) . ?
Ti6 F6 2.020(4) . ?
Ti7 O14 1.776(4) . ?
Ti7 O13 1.806(4) . ?
Ti7 F7 1.886(4) . ?
Ti7 F18 2.000(3) . ?
Ti7 F15 2.003(3) . ?
Ti7 F19 2.035(3) . ?
Ti8 O16 1.788(4) . ?
Ti8 O15 1.837(4) . ?
Ti8 F8 1.860(3) . ?
Ti8 F19 1.965(3) . ?
Ti8 F16 1.982(3) . ?
Ti8 F20 2.014(3) . ?
O1 C1 1.358(6) . ?
O2 C12 1.357(6) . ?
O3 C23 1.365(6) . ?
O4 C34 1.365(7) . ?
O5 C45 1.365(7) . ?
O6 C56 1.360(6) . ?
O7 C67 1.370(7) . ?
O8 C78 1.367(7) . ?
O9 C89 1.370(7) . ?
O10 C100 1.363(6) . ?
O11 C111 1.365(6) . ?
O12 C122 1.373(7) . ?
O13 C133 1.384(7) . ?
O14 C144 1.365(6) . ?
O15 C155 1.379(6) . ?
O16 C166 1.349(7) . ?
F6 Na1 2.696(10) . ?
C1 C2 1.389(8) . ?
C1 C6 1.397(8) . ?
C2 C3 1.381(8) . ?
C2 C88 1.527(8) . ?
C3 C4 1.400(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(9) . ?
C4 C7 1.546(8) . ?
C5 C6 1.387(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.516(8) . ?
C7 C8 1.520(11) . ?
C7 C10 1.535(10) . ?
C7 C9 1.555(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.511(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.397(8) . ?
C12 C13 1.415(8) . ?
C13 C14 1.393(8) . ?
C14 C15 1.357(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.413(9) . ?
C15 C18 1.53(2) . ?
C15 C18X 1.57(5) . ?
C16 C17 1.383(8) . ?
C16 H16 0.9500 . ?
C17 C22 1.510(8) . ?
C18 C19 1.496(16) . ?
C18 C21 1.508(19) . ?
C18 C20 1.53(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18X C19X 1.516(18) . ?
C18X C20X 1.52(4) . ?
C18X C21X 1.61(4) . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.505(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.396(7) . ?
C23 C28 1.409(8) . ?
C24 C25 1.410(7) . ?
C25 C26 1.393(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(8) . ?
C26 C29 1.537(8) . ?
C27 C28 1.381(7) . ?
C27 H27 0.9500 . ?
C28 C33 1.518(8) . ?
C29 C30 1.492(11) . ?
C29 C31 1.530(11) . ?
C29 C32 1.540(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.524(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.376(8) . ?
C34 C35 1.401(8) . ?
C35 C36 1.389(9) . ?
C36 C37 1.398(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(9) . ?
C37 C40 1.530(10) . ?
C38 C39 1.395(8) . ?
C38 H38 0.9500 . ?
C39 C44 1.523(8) . ?
C40 C42 1.514(15) . ?
C40 C43 1.518(15) . ?
C40 C41 1.543(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.517(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.389(8) . ?
C45 C50 1.407(8) . ?
C46 C47 1.384(8) . ?
C47 C48 1.396(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.391(9) . ?
C48 C51 1.548(10) . ?
C49 C50 1.393(9) . ?
C49 H49 0.9500 . ?
C50 C55 1.512(8) . ?
C51 C53X 1.481(18) . ?
C51 C53 1.502(15) . ?
C51 C54 1.505(12) . ?
C51 C52X 1.530(15) . ?
C51 C54X 1.558(15) . ?
C51 C52 1.568(13) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52X H52D 0.9800 . ?
C52X H52E 0.9800 . ?
C52X H52F 0.9800 . ?
C53X H53D 0.9800 . ?
C53X H53E 0.9800 . ?
C53X H53F 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55 C57 1.509(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.396(8) . ?
C56 C61 1.416(8) . ?
C57 C58 1.389(8) . ?
C58 C59 1.404(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.401(10) . ?
C59 C62 1.532(9) . ?
C60 C61 1.379(8) . ?
C60 H60 0.9500 . ?
C61 C66 1.503(9) . ?
C62 C63 1.464(13) . ?
C62 C65X 1.477(14) . ?
C62 C63X 1.514(15) . ?
C62 C65 1.538(13) . ?
C62 C64 1.590(15) . ?
C62 C64X 1.604(14) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C63X H63D 0.9800 . ?
C63X H63E 0.9800 . ?
C63X H63F 0.9800 . ?
C64X H64D 0.9800 . ?
C64X H64E 0.9800 . ?
C64X H64F 0.9800 . ?
C65X H65D 0.9800 . ?
C65X H65E 0.9800 . ?
C65X H65F 0.9800 . ?
C66 C68 1.516(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.382(9) . ?
C67 C68 1.396(9) . ?
C68 C69 1.370(9) . ?
C69 C70 1.380(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.400(11) . ?
C70 C73 1.531(11) . ?
C71 C72 1.383(9) . ?
C71 H71 0.9500 . ?
C72 C77 1.528(9) . ?
C73 C74 1.460(17) . ?
C73 C75 1.478(13) . ?
C73 C76 1.565(14) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.503(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.394(8) . ?
C78 C83 1.420(9) . ?
C79 C80 1.415(9) . ?
C80 C81 1.374(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.384(9) . ?
C81 C84 1.527(9) . ?
C82 C83 1.387(8) . ?
C82 H82 0.9500 . ?
C83 C88 1.511(8) . ?
C84 C86 1.469(12) . ?
C84 C86X 1.470(12) . ?
C84 C87X 1.512(14) . ?
C84 C85 1.541(11) . ?
C84 C85X 1.605(13) . ?
C84 C87 1.626(11) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C85X H85D 0.9800 . ?
C85X H85E 0.9800 . ?
C85X H85F 0.9800 . ?
C86X H86D 0.9800 . ?
C86X H86E 0.9800 . ?
C86X H86F 0.9800 . ?
C87X H87D 0.9800 . ?
C87X H87E 0.9800 . ?
C87X H87F 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.397(8) . ?
C89 C94 1.409(9) . ?
C90 C91 1.389(9) . ?
C90 C176 1.509(9) . ?
C91 C92 1.399(10) . ?
C91 H91 0.9500 . ?
C92 C93 1.396(10) . ?
C92 C95 1.531(11) . ?
C93 C94 1.386(9) . ?
C93 H93 0.9500 . ?
C94 C99 1.514(9) . ?
C95 C98 1.479(11) . ?
C95 C97 1.530(18) . ?
C95 C96 1.532(17) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C101 1.496(9) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C105 1.389(9) . ?
C100 C101 1.406(9) . ?
C101 C102 1.403(9) . ?
C102 C103 1.386(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.400(10) . ?
C103 C106 1.537(10) . ?
C104 C105 1.398(8) . ?
C104 H104 0.9500 . ?
C105 C110 1.518(9) . ?
C106 C108 1.489(13) . ?
C106 C109 1.503(12) . ?
C106 C107 1.604(15) . ?
C107 H07A 0.9800 . ?
C107 H07B 0.9800 . ?
C107 H07C 0.9800 . ?
C108 H08A 0.9800 . ?
C108 H08B 0.9800 . ?
C108 H08C 0.9800 . ?
C109 H09A 0.9800 . ?
C109 H09B 0.9800 . ?
C109 H09C 0.9800 . ?
C110 C112 1.510(9) . ?
C110 H10D 0.9900 . ?
C110 H10E 0.9900 . ?
C111 C112 1.404(8) . ?
C111 C116 1.409(8) . ?
C112 C113 1.388(8) . ?
C113 C114 1.398(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.391(9) . ?
C114 C117 1.525(8) . ?
C115 C116 1.402(8) . ?
C115 H115 0.9500 . ?
C116 C121 1.513(8) . ?
C117 C19Y 1.458(17) . ?
C117 C119 1.515(12) . ?
C117 C118 1.516(11) . ?
C117 C20Y 1.550(15) . ?
C117 C120 1.558(11) . ?
C117 C18Y 1.577(14) . ?
C118 H18A 0.9800 . ?
C118 H18B 0.9800 . ?
C118 H18C 0.9800 . ?
C119 H19G 0.9800 . ?
C119 H19H 0.9800 . ?
C119 H19I 0.9800 . ?
C120 H20G 0.9800 . ?
C120 H20H 0.9800 . ?
C120 H20I 0.9800 . ?
C18Y H18D 0.9800 . ?
C18Y H18E 0.9800 . ?
C18Y H18F 0.9800 . ?
C19Y H19J 0.9800 . ?
C19Y H19K 0.9800 . ?
C19Y H19L 0.9800 . ?
C20Y H20J 0.9800 . ?
C20Y H20K 0.9800 . ?
C20Y H20L 0.9800 . ?
C121 C123 1.517(9) . ?
C121 H21G 0.9900 . ?
C121 H21H 0.9900 . ?
C122 C123 1.390(7) . ?
C122 C127 1.398(8) . ?
C123 C124 1.395(9) . ?
C124 C125 1.382(10) . ?
C124 H124 0.9500 . ?
C125 C126 1.401(9) . ?
C125 C128 1.538(10) . ?
C126 C127 1.385(8) . ?
C126 H126 0.9500 . ?
C127 C132 1.516(7) . ?
C128 C131 1.509(11) . ?
C128 C129 1.538(12) . ?
C128 C130 1.548(13) . ?
C129 H29A 0.9800 . ?
C129 H29B 0.9800 . ?
C129 H29C 0.9800 . ?
C130 H30D 0.9800 . ?
C130 H30E 0.9800 . ?
C130 H30F 0.9800 . ?
C131 H31D 0.9800 . ?
C131 H31E 0.9800 . ?
C131 H31F 0.9800 . ?
C132 C134 1.522(7) . ?
C132 H32D 0.9900 . ?
C132 H32E 0.9900 . ?
C133 C134 1.384(8) . ?
C133 C138 1.405(8) . ?
C134 C135 1.398(9) . ?
C135 C136 1.372(8) . ?
C135 H135 0.9500 . ?
C136 C137 1.389(9) . ?
C136 C139 1.546(10) . ?
C137 C138 1.409(9) . ?
C137 H137 0.9500 . ?
C138 C143 1.502(9) . ?
C139 C142 1.457(12) . ?
C139 C141 1.477(14) . ?
C139 C140 1.572(14) . ?
C140 H40A 0.9800 . ?
C140 H40B 0.9800 . ?
C140 H40C 0.9800 . ?
C141 H41D 0.9800 . ?
C141 H41E 0.9800 . ?
C141 H41F 0.9800 . ?
C142 H42D 0.9800 . ?
C142 H42E 0.9800 . ?
C142 H42F 0.9800 . ?
C143 C145 1.517(8) . ?
C143 H43D 0.9900 . ?
C143 H43E 0.9900 . ?
C144 C149 1.377(8) . ?
C144 C145 1.420(8) . ?
C145 C146 1.381(8) . ?
C146 C147 1.373(8) . ?
C146 H146 0.9500 . ?
C147 C148 1.401(9) . ?
C147 C150 1.532(9) . ?
C148 C149 1.394(8) . ?
C148 H148 0.9500 . ?
C149 C154 1.513(8) . ?
C150 C153 1.498(12) . ?
C150 C151 1.525(11) . ?
C150 C53Y 1.534(14) . ?
C150 C52Y 1.544(18) . ?
C150 C51Y 1.547(14) . ?
C150 C152 1.575(13) . ?
C151 H51A 0.9800 . ?
C151 H51B 0.9800 . ?
C151 H51C 0.9800 . ?
C152 H52G 0.9800 . ?
C152 H52H 0.9800 . ?
C152 H52I 0.9800 . ?
C153 H53G 0.9800 . ?
C153 H53H 0.9800 . ?
C153 H53I 0.9800 . ?
C51Y H51D 0.9800 . ?
C51Y H51E 0.9800 . ?
C51Y H51F 0.9800 . ?
C52Y H52J 0.9800 . ?
C52Y H52K 0.9800 . ?
C52Y H52L 0.9800 . ?
C53Y H53J 0.9800 . ?
C53Y H53K 0.9800 . ?
C53Y H53L 0.9800 . ?
C154 C156 1.503(8) . ?
C154 H54G 0.9900 . ?
C154 H54H 0.9900 . ?
C155 C160 1.384(8) . ?
C155 C156 1.403(8) . ?
C156 C157 1.397(8) . ?
C157 C158 1.398(9) . ?
C157 H157 0.9500 . ?
C158 C159 1.390(10) . ?
C158 C161 1.521(9) . ?
C159 C160 1.398(8) . ?
C159 H159 0.9500 . ?
C160 C165 1.509(9) . ?
C161 C162 1.521(12) . ?
C161 C164 1.533(12) . ?
C161 C163 1.533(10) . ?
C162 H62A 0.9800 . ?
C162 H62B 0.9800 . ?
C162 H62C 0.9800 . ?
C163 H63G 0.9800 . ?
C163 H63H 0.9800 . ?
C163 H63I 0.9800 . ?
C164 H64G 0.9800 . ?
C164 H64H 0.9800 . ?
C164 H64I 0.9800 . ?
C165 C167 1.490(8) . ?
C165 H65G 0.9900 . ?
C165 H65H 0.9900 . ?
C166 C171 1.392(8) . ?
C166 C167 1.413(8) . ?
C167 C168 1.381(9) . ?
C168 C169 1.397(10) . ?
C168 H168 0.9500 . ?
C169 C170 1.367(10) . ?
C169 C172 1.545(11) . ?
C170 C171 1.380(9) . ?
C170 H170 0.9500 . ?
C171 C176 1.522(9) . ?
C172 C175 1.525(12) . ?
C172 C173 1.533(16) . ?
C172 C174 1.534(15) . ?
C173 H73A 0.9800 . ?
C173 H73B 0.9800 . ?
C173 H73C 0.9800 . ?
C174 H74D 0.9800 . ?
C174 H74E 0.9800 . ?
C174 H74F 0.9800 . ?
C175 H75D 0.9800 . ?
C175 H75E 0.9800 . ?
C175 H75F 0.9800 . ?
C176 H76D 0.9900 . ?
C176 H76E 0.9900 . ?
Ti9 O17 1.772(5) . ?
Ti9 O18 1.804(4) . ?
Ti9 F22 1.950(4) . ?
Ti9 F32 1.987(3) . ?
Ti9 F21 1.994(5) . ?
Ti9 F29 2.008(4) . ?
Ti10 O20 1.785(4) . ?
Ti10 O19 1.802(4) . ?
Ti10 F34 1.934(4) . ?
Ti10 F29 1.938(4) . ?
Ti10 F33 1.985(4) . ?
Ti10 F30 1.991(3) . ?
Ti11 O21 1.784(4) . ?
Ti11 O22 1.793(4) . ?
Ti11 F35 1.918(3) . ?
Ti11 F31 1.942(3) . ?
Ti11 F30 1.995(3) . ?
Ti11 F36 2.021(3) . ?
Ti12 O24 1.769(4) . ?
Ti12 O23 1.819(4) . ?
Ti12 F24 1.966(4) . ?
Ti12 F31 1.992(3) . ?
Ti12 F32 1.997(3) . ?
Ti12 F23 2.000(4) . ?
Ti13 O25 1.795(5) . ?
Ti13 O26 1.803(4) . ?
Ti13 F25 1.903(4) . ?
Ti13 F37 1.961(3) . ?
Ti13 F40 2.002(3) . ?
Ti13 F33 2.012(3) . ?
Ti14 O28 1.755(4) . ?
Ti14 O27 1.811(4) . ?
Ti14 F26 1.970(4) . ?
Ti14 F38 1.974(3) . ?
Ti14 F34 1.977(4) . ?
Ti14 F37 1.981(3) . ?
Ti15 O30 1.787(4) . ?
Ti15 O29 1.790(4) . ?
Ti15 F27 1.862(4) . ?
Ti15 F38 1.977(4) . ?
Ti15 F35 1.993(3) . ?
Ti15 F39 2.019(3) . ?
Ti16 O32 1.779(4) . ?
Ti16 O31 1.816(4) . ?
Ti16 F28 1.890(4) . ?
Ti16 F39 1.960(3) . ?
Ti16 F40 2.002(3) . ?
Ti16 F36 2.022(3) . ?
O17 C177 1.370(8) . ?
O18 C188 1.375(8) . ?
O19 C199 1.338(7) . ?
O20 C210 1.361(7) . ?
O21 C221 1.373(6) . ?
O22 C232 1.379(6) . ?
O23 C243 1.351(6) . ?
O24 C254 1.364(7) . ?
O25 C265 1.378(8) . ?
O26 C276 1.375(7) . ?
O27 C287 1.376(7) . ?
O28 C298 1.342(6) . ?
O29 C309 1.387(6) . ?
O30 C320 1.370(7) . ?
O31 C331 1.357(7) . ?
O32 C342 1.361(7) . ?
F21 Na4 2.675(15) . ?
F21 Na3 2.949(15) . ?
F24 Na3 2.473(15) . ?
F24 Na4 2.870(14) . ?
F25 Na2 2.464(12) . ?
F25 Na3 2.757(14) . ?
F25 Na4 2.874(14) . ?
F28 Na3 2.275(14) . ?
F28 Na2 2.635(13) . ?
F28 Na4 2.910(15) . ?
F32 Na3 2.634(12) . ?
F33 Na3 2.965(15) . ?
F36 Na3 2.566(15) . ?
F40 Na3 2.552(13) . ?
C177 C178 1.378(10) . ?
C177 C182 1.390(10) . ?
C178 C179 1.403(9) . ?
C178 C264 1.508(10) . ?
C179 C180 1.397(11) . ?
C179 H179 0.9500 . ?
C180 C181 1.381(12) . ?
C180 C183 1.527(10) . ?
C181 C182 1.395(10) . ?
C181 H181 0.9500 . ?
C182 C187 1.518(11) . ?
C183 C185 1.472(10) . ?
C183 C85Y 1.474(13) . ?
C183 C184 1.529(13) . ?
C183 C86Y 1.539(14) . ?
C183 C186 1.584(13) . ?
C183 C84Y 1.610(15) . ?
C184 H84A 0.9800 . ?
C184 H84B 0.9800 . ?
C184 H84C 0.9800 . ?
C185 H85G 0.9800 . ?
C185 H85H 0.9800 . ?
C185 H85I 0.9800 . ?
C186 H86G 0.9800 . ?
C186 H86H 0.9800 . ?
C186 H86I 0.9800 . ?
C84Y H84D 0.9800 . ?
C84Y H84E 0.9800 . ?
C84Y H84F 0.9800 . ?
C85Y H85J 0.9800 . ?
C85Y H85K 0.9800 . ?
C85Y H85L 0.9800 . ?
C86Y H86J 0.9800 . ?
C86Y H86K 0.9800 . ?
C86Y H86L 0.9800 . ?
C187 C189 1.507(10) . ?
C187 H87G 0.9900 . ?
C187 H87H 0.9900 . ?
C188 C189 1.370(10) . ?
C188 C193 1.397(10) . ?
C189 C190 1.419(11) . ?
C190 C191 1.399(11) . ?
C190 H190 0.9500 . ?
C191 C192 1.365(12) . ?
C191 C194 1.531(12) . ?
C192 C193 1.415(11) . ?
C192 H192 0.9500 . ?
C193 C198 1.481(11) . ?
C194 C197 1.473(13) . ?
C194 C196 1.501(13) . ?
C194 C195 1.602(17) . ?
C195 H95A 0.9800 . ?
C195 H95B 0.9800 . ?
C195 H95C 0.9800 . ?
C196 H96D 0.9800 . ?
C196 H96E 0.9800 . ?
C196 H96F 0.9800 . ?
C197 H97D 0.9800 . ?
C197 H97E 0.9800 . ?
C197 H97F 0.9800 . ?
C198 C200 1.501(11) . ?
C198 H98D 0.9900 . ?
C198 H98E 0.9900 . ?
C199 C200 1.391(10) . ?
C199 C204 1.415(10) . ?
C200 C201 1.399(11) . ?
C201 C202 1.392(13) . ?
C201 H201 0.9500 . ?
C202 C203 1.392(12) . ?
C202 C205 1.527(12) . ?
C203 C204 1.401(10) . ?
C203 H203 0.9500 . ?
C204 C209 1.494(10) . ?
C205 C206 1.506(17) . ?
C205 C207 1.523(14) . ?
C205 C208 1.584(17) . ?
C206 H06A 0.9800 . ?
C206 H06B 0.9800 . ?
C206 H06C 0.9800 . ?
C207 H07D 0.9800 . ?
C207 H07E 0.9800 . ?
C207 H07F 0.9800 . ?
C208 H08D 0.9800 . ?
C208 H08E 0.9800 . ?
C208 H08F 0.9800 . ?
C209 C211 1.523(9) . ?
C209 H09D 0.9900 . ?
C209 H09E 0.9900 . ?
C210 C215 1.382(8) . ?
C210 C211 1.391(8) . ?
C211 C212 1.383(9) . ?
C212 C213 1.386(9) . ?
C212 H212 0.9500 . ?
C213 C214 1.378(9) . ?
C213 C216 1.547(10) . ?
C214 C215 1.411(8) . ?
C214 H214 0.9500 . ?
C215 C220 1.524(8) . ?
C216 C217 1.499(12) . ?
C216 C218 1.506(11) . ?
C216 C219 1.557(15) . ?
C217 H17A 0.9800 . ?
C217 H17B 0.9800 . ?
C217 H17C 0.9800 . ?
C218 H18G 0.9800 . ?
C218 H18H 0.9800 . ?
C218 H18I 0.9800 . ?
C219 H19M 0.9800 . ?
C219 H19N 0.9800 . ?
C219 H19O 0.9800 . ?
C220 C222 1.513(8) . ?
C220 H20M 0.9900 . ?
C220 H20N 0.9900 . ?
C221 C222 1.395(8) . ?
C221 C226 1.404(8) . ?
C222 C223 1.385(7) . ?
C223 C224 1.396(8) . ?
C223 H223 0.9500 . ?
C224 C225 1.396(8) . ?
C224 C227 1.536(8) . ?
C225 C226 1.384(8) . ?
C225 H225 0.9500 . ?
C226 C231 1.522(7) . ?
C227 C229 1.520(9) . ?
C227 C228 1.521(9) . ?
C227 C230 1.545(10) . ?
C228 H28A 0.9800 . ?
C228 H28B 0.9800 . ?
C228 H28C 0.9800 . ?
C229 H29D 0.9800 . ?
C229 H29E 0.9800 . ?
C229 H29F 0.9800 . ?
C230 H30G 0.9800 . ?
C230 H30H 0.9800 . ?
C230 H30I 0.9800 . ?
C231 C233 1.516(7) . ?
C231 H31G 0.9900 . ?
C231 H31H 0.9900 . ?
C232 C237 1.377(7) . ?
C232 C233 1.402(7) . ?
C233 C234 1.386(7) . ?
C234 C235 1.396(7) . ?
C234 H234 0.9500 . ?
C235 C236 1.399(7) . ?
C235 C238 1.532(7) . ?
C236 C237 1.398(7) . ?
C236 H236 0.9500 . ?
C237 C242 1.521(7) . ?
C238 C239 1.512(8) . ?
C238 C240 1.521(8) . ?
C238 C241 1.542(8) . ?
C239 H39A 0.9800 . ?
C239 H39B 0.9800 . ?
C239 H39C 0.9800 . ?
C240 H40D 0.9800 . ?
C240 H40E 0.9800 . ?
C240 H40F 0.9800 . ?
C241 H41G 0.9800 . ?
C241 H41H 0.9800 . ?
C241 H41I 0.9800 . ?
C242 C244 1.525(7) . ?
C242 H42G 0.9900 . ?
C242 H42H 0.9900 . ?
C243 C248 1.392(7) . ?
C243 C244 1.407(7) . ?
C244 C245 1.385(7) . ?
C245 C246 1.406(7) . ?
C245 H245 0.9500 . ?
C246 C247 1.378(8) . ?
C246 C249 1.549(8) . ?
C247 C248 1.392(8) . ?
C247 H247 0.9500 . ?
C248 C253 1.517(8) . ?
C249 C251 1.516(9) . ?
C249 C250 1.524(9) . ?
C249 C252 1.532(9) . ?
C250 H50A 0.9800 . ?
C250 H50B 0.9800 . ?
C250 H50C 0.9800 . ?
C251 H51G 0.9800 . ?
C251 H51H 0.9800 . ?
C251 H51I 0.9800 . ?
C252 H52M 0.9800 . ?
C252 H52N 0.9800 . ?
C252 H52O 0.9800 . ?
C253 C255 1.534(8) . ?
C253 H53M 0.9900 . ?
C253 H53N 0.9900 . ?
C254 C255 1.388(8) . ?
C254 C259 1.388(8) . ?
C255 C256 1.380(9) . ?
C256 C257 1.399(9) . ?
C256 H256 0.9500 . ?
C257 C258 1.372(10) . ?
C257 C260 1.541(10) . ?
C258 C259 1.383(9) . ?
C258 H258 0.9500 . ?
C259 C264 1.507(9) . ?
C260 C263 1.458(14) . ?
C260 C261 1.505(15) . ?
C260 C262 1.543(17) . ?
C261 H61A 0.9800 . ?
C261 H61B 0.9800 . ?
C261 H61C 0.9800 . ?
C262 H62D 0.9800 . ?
C262 H62E 0.9800 . ?
C262 H62F 0.9800 . ?
C263 H63J 0.9800 . ?
C263 H63K 0.9800 . ?
C263 H63L 0.9800 . ?
C264 H64J 0.9900 . ?
C264 H64K 0.9900 . ?
C265 C266 1.402(11) . ?
C265 C270 1.402(10) . ?
C266 C267 1.400(10) . ?
C266 C352 1.505(10) . ?
C267 C268 1.369(11) . ?
C267 H267 0.9500 . ?
C268 C269 1.425(13) . ?
C268 C271 1.565(11) . ?
C269 C270 1.419(11) . ?
C269 H269 0.9500 . ?
C270 C275 1.524(12) . ?
C271 C272 1.492(13) . ?
C271 C273 1.527(14) . ?
C271 C274 1.532(12) . ?
C272 H72A 0.9800 . ?
C272 H72B 0.9800 . ?
C272 H72C 0.9800 . ?
C273 H73D 0.9800 . ?
C273 H73E 0.9800 . ?
C273 H73F 0.9800 . ?
C274 H74G 0.9800 . ?
C274 H74H 0.9800 . ?
C274 H74I 0.9800 . ?
C275 C277 1.504(11) . ?
C275 H75G 0.9900 . ?
C275 H75H 0.9900 . ?
C276 C281 1.379(10) . ?
C276 C277 1.403(9) . ?
C277 C278 1.391(10) . ?
C278 C279 1.375(11) . ?
C278 H278 0.9500 . ?
C279 C280 1.404(10) . ?
C279 C282 1.528(10) . ?
C280 C281 1.403(8) . ?
C280 H280 0.9500 . ?
C281 C286 1.514(9) . ?
C282 C283 1.516(12) . ?
C282 C285 1.530(16) . ?
C282 C284 1.601(17) . ?
C283 H83A 0.9800 . ?
C283 H83B 0.9800 . ?
C283 H83C 0.9800 . ?
C284 H84G 0.9800 . ?
C284 H84H 0.9800 . ?
C284 H84I 0.9800 . ?
C285 H85M 0.9800 . ?
C285 H85N 0.9800 . ?
C285 H85O 0.9800 . ?
C286 C288 1.511(10) . ?
C286 H86M 0.9900 . ?
C286 H86N 0.9900 . ?
C287 C288 1.383(9) . ?
C287 C292 1.401(9) . ?
C288 C289 1.371(9) . ?
C289 C290 1.398(10) . ?
C289 H289 0.9500 . ?
C290 C291 1.394(10) . ?
C290 C293 1.524(10) . ?
C291 C292 1.385(9) . ?
C291 H291 0.9500 . ?
C292 C297 1.496(10) . ?
C293 C295 1.503(17) . ?
C293 C95X 1.531(16) . ?
C293 C96X 1.539(15) . ?
C293 C294 1.562(14) . ?
C293 C94X 1.579(15) . ?
C293 C296 1.607(14) . ?
C294 H94A 0.9800 . ?
C294 H94B 0.9800 . ?
C294 H94C 0.9800 . ?
C295 H95D 0.9800 . ?
C295 H95E 0.9800 . ?
C295 H95F 0.9800 . ?
C296 H96G 0.9800 . ?
C296 H96H 0.9800 . ?
C296 H96I 0.9800 . ?
C94X H94D 0.9800 . ?
C94X H94E 0.9800 . ?
C94X H94F 0.9800 . ?
C95X H95G 0.9800 . ?
C95X H95H 0.9800 . ?
C95X H95I 0.9800 . ?
C96X H96J 0.9800 . ?
C96X H96K 0.9800 . ?
C96X H96L 0.9800 . ?
C297 C299 1.511(9) . ?
C297 H97G 0.9900 . ?
C297 H97H 0.9900 . ?
C298 C299 1.385(8) . ?
C298 C303 1.388(8) . ?
C299 C300 1.387(9) . ?
C300 C301 1.399(12) . ?
C300 H300 0.9500 . ?
C301 C302 1.384(13) . ?
C301 C304 1.537(12) . ?
C302 C303 1.397(10) . ?
C302 H302 0.9500 . ?
C303 C308 1.512(9) . ?
C304 C305 1.521(16) . ?
C304 C306 1.531(15) . ?
C304 C307 1.556(17) . ?
C305 H05A 0.9800 . ?
C305 H05B 0.9800 . ?
C305 H05C 0.9800 . ?
C306 H06D 0.9800 . ?
C306 H06E 0.9800 . ?
C306 H06F 0.9800 . ?
C307 H07G 0.9800 . ?
C307 H07H 0.9800 . ?
C307 H07I 0.9800 . ?
C308 C310 1.503(9) . ?
C308 H08G 0.9900 . ?
C308 H08H 0.9900 . ?
C309 C310 1.381(8) . ?
C309 C314 1.405(8) . ?
C310 C311 1.395(8) . ?
C311 C312 1.393(9) . ?
C311 H311 0.9500 . ?
C312 C313 1.380(9) . ?
C312 C315 1.553(8) . ?
C313 C314 1.396(8) . ?
C313 H313 0.9500 . ?
C314 C319 1.513(8) . ?
C315 C317 1.506(10) . ?
C315 C318 1.517(11) . ?
C315 C316 1.519(10) . ?
C316 H16A 0.9800 . ?
C316 H16B 0.9800 . ?
C316 H16C 0.9800 . ?
C317 H17D 0.9800 . ?
C317 H17E 0.9800 . ?
C317 H17F 0.9800 . ?
C318 H18J 0.9800 . ?
C318 H18K 0.9800 . ?
C318 H18L 0.9800 . ?
C319 C321 1.502(8) . ?
C319 H19P 0.9900 . ?
C319 H19Q 0.9900 . ?
C320 C325 1.392(8) . ?
C320 C321 1.403(8) . ?
C321 C322 1.386(8) . ?
C322 C323 1.398(9) . ?
C322 H322 0.9500 . ?
C323 C324 1.392(9) . ?
C323 C326 1.523(9) . ?
C324 C325 1.387(8) . ?
C324 H324 0.9500 . ?
C325 C330 1.505(8) . ?
C326 C328 1.523(11) . ?
C326 C327 1.534(11) . ?
C326 C329 1.536(10) . ?
C327 H27A 0.9800 . ?
C327 H27B 0.9800 . ?
C327 H27C 0.9800 . ?
C328 H28D 0.9800 . ?
C328 H28E 0.9800 . ?
C328 H28F 0.9800 . ?
C329 H29G 0.9800 . ?
C329 H29H 0.9800 . ?
C329 H29I 0.9800 . ?
C330 C332 1.530(8) . ?
C330 H30J 0.9900 . ?
C330 H30K 0.9900 . ?
C331 C336 1.402(8) . ?
C331 C332 1.423(8) . ?
C332 C333 1.365(9) . ?
C333 C334 1.393(9) . ?
C333 H333 0.9500 . ?
C334 C335 1.401(10) . ?
C334 C337 1.521(10) . ?
C335 C336 1.388(9) . ?
C335 H335 0.9500 . ?
C336 C341 1.537(9) . ?
C337 C338 1.449(13) . ?
C337 C339 1.473(11) . ?
C337 C340 1.576(16) . ?
C338 H38A 0.9800 . ?
C338 H38B 0.9800 . ?
C338 H38C 0.9800 . ?
C339 H39D 0.9800 . ?
C339 H39E 0.9800 . ?
C339 H39F 0.9800 . ?
C340 H40G 0.9800 . ?
C340 H40H 0.9800 . ?
C340 H40I 0.9800 . ?
C341 C343 1.506(9) . ?
C341 H41J 0.9900 . ?
C341 H41K 0.9900 . ?
C342 C343 1.392(8) . ?
C342 C347 1.398(8) . ?
C343 C344 1.386(9) . ?
C344 C345 1.383(9) . ?
C344 H344 0.9500 . ?
C345 C346 1.387(9) . ?
C345 C348 1.538(9) . ?
C346 C347 1.393(9) . ?
C346 H346 0.9500 . ?
C347 C352 1.515(8) . ?
C348 C349 1.515(10) . ?
C348 C350 1.526(12) . ?
C348 C351 1.540(10) . ?
C349 H49A 0.9800 . ?
C349 H49B 0.9800 . ?
C349 H49C 0.9800 . ?
C350 H50D 0.9800 . ?
C350 H50E 0.9800 . ?
C350 H50F 0.9800 . ?
C351 H51J 0.9800 . ?
C351 H51K 0.9800 . ?
C351 H51L 0.9800 . ?
C352 H52P 0.9900 . ?
C352 H52Q 0.9900 . ?
Na1 N5 2.727(15) . ?
Na1 N9 3.01(2) . ?
Na2 N11 2.78(3) . ?
N1 C353 1.193(9) . ?
C353 C354 1.414(9) . ?
C354 H54I 0.9800 . ?
C354 H54J 0.9800 . ?
C354 H54K 0.9800 . ?
N2 C355 1.192(9) . ?
C355 C356 1.401(9) . ?
C356 H56A 0.9800 . ?
C356 H56B 0.9800 . ?
C356 H56C 0.9800 . ?
N3 C357 1.187(9) . ?
C357 C358 1.418(9) . ?
C358 H58A 0.9800 . ?
C358 H58B 0.9800 . ?
C358 H58C 0.9800 . ?
N4 C359 1.194(9) . ?
C359 C360 1.388(8) . ?
C360 H60A 0.9800 . ?
C360 H60B 0.9800 . ?
C360 H60C 0.9800 . ?
N5 C361 1.224(11) . ?
C361 C362 1.474(11) . ?
C362 H62G 0.9800 . ?
C362 H62H 0.9800 . ?
C362 H62I 0.9800 . ?
N6 C63Y 1.271(12) . ?
N6 C363 1.299(12) . ?
C363 C364 1.361(13) . ?
C364 H64L 0.9800 . ?
C364 H64M 0.9800 . ?
C364 H64N 0.9800 . ?
C63Y C64Y 1.369(14) . ?
C64Y H64O 0.9800 . ?
C64Y H64P 0.9800 . ?
C64Y H64Q 0.9800 . ?
N7 C365 1.216(10) . ?
C365 C366 1.444(11) . ?
C366 H66C 0.9800 . ?
C366 H66D 0.9800 . ?
C366 H66E 0.9800 . ?
N8 C67X 1.153(12) . ?
N8 C367 1.268(12) . ?
C367 C368 1.401(12) . ?
C368 H68A 0.9800 . ?
C368 H68B 0.9800 . ?
C368 H68C 0.9800 . ?
C67X C68X 1.393(13) . ?
C68X H68D 0.9800 . ?
C68X H68E 0.9800 . ?
C68X H68F 0.9800 . ?
N9 C369 1.229(11) . ?
C369 C370 1.393(9) . ?
C370 H37A 0.9800 . ?
C370 H37B 0.9800 . ?
C370 H37C 0.9800 . ?
N10 C371 1.237(11) . ?
C371 C372 1.360(13) . ?
C372 H72D 0.9800 . ?
C372 H72E 0.9800 . ?
C372 H72F 0.9800 . ?
N11 C373 1.224(13) . ?
C373 C374 1.389(13) . ?
C374 H74J 0.9800 . ?
C374 H74K 0.9800 . ?
C374 H74L 0.9800 . ?
N12 C375 1.235(13) . ?
C375 C376 1.406(13) . ?
C376 H76F 0.9800 . ?
C376 H76G 0.9800 . ?
C376 H76H 0.9800 . ?
N13 C377 1.224(13) . ?
C377 C378 1.405(13) . ?
C378 H78A 0.9800 . ?
C378 H78B 0.9800 . ?
C378 H78C 0.9800 . ?
N14 C379 1.249(14) . ?
C379 C380 1.400(14) . ?
C380 H80A 0.9800 . ?
C380 H80B 0.9800 . ?
C380 H80C 0.9800 . ?
N15 C381 1.293(10) . ?
C381 C382 1.367(10) . ?
C382 H82A 0.9800 . ?
C382 H82B 0.9800 . ?
C382 H82C 0.9800 . ?
N16 C383 1.214(12) . ?
C383 C384 1.405(13) . ?
C384 H84J 0.9800 . ?
C384 H84K 0.9800 . ?
C384 H84L 0.9800 . ?
N17 C385 1.253(12) . ?
C385 C386 1.446(13) . ?
C386 H86O 0.9800 . ?
C386 H86P 0.9800 . ?
C386 H86Q 0.9800 . ?
N18 C387 1.227(14) . ?
C387 C388 1.390(13) . ?
C388 H88C 0.9800 . ?
C388 H88D 0.9800 . ?
C388 H88E 0.9800 . ?
N19 C389 1.247(12) . ?
C389 C390 1.375(13) . ?
C390 H90A 0.9800 . ?
C390 H90B 0.9800 . ?
C390 H90C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti1 O1 C1 4.9(18) . . . . ?
F1 Ti1 O1 C1 101.9(18) . . . . ?
F12 Ti1 O1 C1 -170.3(18) . . . . ?
F2 Ti1 O1 C1 -87.2(18) . . . . ?
O1 Ti1 O2 C12 36.8(5) . . . . ?
F1 Ti1 O2 C12 -60.2(5) . . . . ?
F12 Ti1 O2 C12 -170.7(8) . . . . ?
F9 Ti1 O2 C12 -146.7(5) . . . . ?
F2 Ti1 O2 C12 130.7(5) . . . . ?
O4 Ti2 O3 C23 11.0(7) . . . . ?
F9 Ti2 O3 C23 -81.6(7) . . . . ?
F14 Ti2 O3 C23 108.8(7) . . . . ?
F13 Ti2 O3 C23 -169.2(7) . . . . ?
O3 Ti2 O4 C34 -10.4(9) . . . . ?
F9 Ti2 O4 C34 82.8(9) . . . . ?
F14 Ti2 O4 C34 -103.2(9) . . . . ?
F10 Ti2 O4 C34 168.0(9) . . . . ?
O6 Ti3 O5 C45 28.8(7) . . . . ?
F15 Ti3 O5 C45 122.9(6) . . . . ?
F11 Ti3 O5 C45 -63.1(7) . . . . ?
F10 Ti3 O5 C45 -151.2(6) . . . . ?
O5 Ti3 O6 C56 -30.9(9) . . . . ?
F15 Ti3 O6 C56 -128.3(9) . . . . ?
F11 Ti3 O6 C56 63.3(9) . . . . ?
F16 Ti3 O6 C56 146.0(9) . . . . ?
O8 Ti4 O7 C67 -45.1(6) . . . . ?
F3 Ti4 O7 C67 -143.8(6) . . . . ?
F12 Ti4 O7 C67 87.2(10) . . . . ?
F11 Ti4 O7 C67 132.0(6) . . . . ?
F4 Ti4 O7 C67 46.0(6) . . . . ?
O7 Ti4 O8 C78 33.3(11) . . . . ?
F3 Ti4 O8 C78 133.3(11) . . . . ?
F12 Ti4 O8 C78 -137.8(11) . . . . ?
F4 Ti4 O8 C78 -55.7(11) . . . . ?
O10 Ti5 O9 C89 -36.0(6) . . . . ?
F17 Ti5 O9 C89 53.7(6) . . . . ?
F20 Ti5 O9 C89 136.4(6) . . . . ?
F5 Ti5 O9 C89 -133.3(6) . . . . ?
O9 Ti5 O10 C100 33.5(9) . . . . ?
F17 Ti5 O10 C100 -59.3(9) . . . . ?
F20 Ti5 O10 C100 -97.8(13) . . . . ?
F5 Ti5 O10 C100 131.2(9) . . . . ?
F13 Ti5 O10 C100 -146.6(9) . . . . ?
O12 Ti6 O11 C111 34.5(7) . . . . ?
F14 Ti6 O11 C111 -54.1(7) . . . . ?
F17 Ti6 O11 C111 -139.8(7) . . . . ?
F6 Ti6 O11 C111 132.0(7) . . . . ?
O11 Ti6 O12 C122 -43.2(7) . . . . ?
F18 Ti6 O12 C122 131.2(7) . . . . ?
F14 Ti6 O12 C122 48.7(7) . . . . ?
F6 Ti6 O12 C122 -144.8(7) . . . . ?
O14 Ti7 O13 C133 51.9(5) . . . . ?
F7 Ti7 O13 C133 154.5(5) . . . . ?
F18 Ti7 O13 C133 -121.2(5) . . . . ?
F15 Ti7 O13 C133 -38.7(5) . . . . ?
F19 Ti7 O13 C133 -75.9(8) . . . . ?
O13 Ti7 O14 C144 -44.7(8) . . . . ?
F7 Ti7 O14 C144 -144.2(8) . . . . ?
F18 Ti7 O14 C144 98.4(11) . . . . ?
F15 Ti7 O14 C144 42.2(8) . . . . ?
F19 Ti7 O14 C144 125.1(8) . . . . ?
O16 Ti8 O15 C155 -38.7(5) . . . . ?
F8 Ti8 O15 C155 -137.8(5) . . . . ?
F19 Ti8 O15 C155 52.6(5) . . . . ?
F16 Ti8 O15 C155 136.1(5) . . . . ?
O15 Ti8 O16 C166 -0.8(16) . . . . ?
F8 Ti8 O16 C166 93.3(16) . . . . ?
F19 Ti8 O16 C166 -91.9(16) . . . . ?
Ti1 O1 C1 C2 -163.2(15) . . . . ?
Ti1 O1 C1 C6 17(2) . . . . ?
O1 C1 C2 C3 177.4(5) . . . . ?
C6 C1 C2 C3 -2.4(9) . . . . ?
O1 C1 C2 C88 1.1(8) . . . . ?
C6 C1 C2 C88 -178.6(5) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
C88 C2 C3 C4 177.7(6) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C2 C3 C4 C7 179.2(6) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C7 C4 C5 C6 -179.7(6) . . . . ?
C4 C5 C6 C1 -0.5(9) . . . . ?
C4 C5 C6 C11 -178.9(6) . . . . ?
O1 C1 C6 C5 -177.9(5) . . . . ?
C2 C1 C6 C5 1.9(9) . . . . ?
O1 C1 C6 C11 0.6(8) . . . . ?
C2 C1 C6 C11 -179.6(5) . . . . ?
C5 C4 C7 C8 -167.1(6) . . . . ?
C3 C4 C7 C8 13.6(9) . . . . ?
C5 C4 C7 C10 -46.2(9) . . . . ?
C3 C4 C7 C10 134.5(7) . . . . ?
C5 C4 C7 C9 72.6(8) . . . . ?
C3 C4 C7 C9 -106.7(7) . . . . ?
C5 C6 C11 C13 100.3(7) . . . . ?
C1 C6 C11 C13 -78.0(7) . . . . ?
Ti1 O2 C12 C17 111.4(6) . . . . ?
Ti1 O2 C12 C13 -68.0(7) . . . . ?
O2 C12 C13 C14 177.3(5) . . . . ?
C17 C12 C13 C14 -2.0(8) . . . . ?
O2 C12 C13 C11 -3.2(8) . . . . ?
C17 C12 C13 C11 177.5(5) . . . . ?
C6 C11 C13 C14 -79.4(7) . . . . ?
C6 C11 C13 C12 101.2(7) . . . . ?
C12 C13 C14 C15 1.0(9) . . . . ?
C11 C13 C14 C15 -178.5(6) . . . . ?
C13 C14 C15 C16 -0.4(10) . . . . ?
C13 C14 C15 C18 173.3(11) . . . . ?
C13 C14 C15 C18X -170(2) . . . . ?
C14 C15 C16 C17 0.9(10) . . . . ?
C18 C15 C16 C17 -172.5(12) . . . . ?
C18X C15 C16 C17 172.2(17) . . . . ?
C15 C16 C17 C12 -2.0(9) . . . . ?
C15 C16 C17 C22 179.7(6) . . . . ?
O2 C12 C17 C16 -176.8(5) . . . . ?
C13 C12 C17 C16 2.5(8) . . . . ?
O2 C12 C17 C22 1.5(8) . . . . ?
C13 C12 C17 C22 -179.1(5) . . . . ?
C14 C15 C18 C19 19.0(17) . . . . ?
C16 C15 C18 C19 -167.7(11) . . . . ?
C14 C15 C18 C21 137.6(11) . . . . ?
C16 C15 C18 C21 -49.1(16) . . . . ?
C14 C15 C18 C20 -103.7(12) . . . . ?
C16 C15 C18 C20 69.5(14) . . . . ?
C14 C15 C18X C19X 1(3) . . . . ?
C16 C15 C18X C19X -168(2) . . . . ?
C14 C15 C18X C20X -122(2) . . . . ?
C16 C15 C18X C20X 69(2) . . . . ?
C14 C15 C18X C21X 118(2) . . . . ?
C16 C15 C18X C21X -52(2) . . . . ?
C16 C17 C22 C24 -100.0(6) . . . . ?
C12 C17 C22 C24 81.7(6) . . . . ?
Ti2 O3 C23 C24 131.5(6) . . . . ?
Ti2 O3 C23 C28 -50.5(9) . . . . ?
O3 C23 C24 C25 -179.2(5) . . . . ?
C28 C23 C24 C25 2.9(8) . . . . ?
O3 C23 C24 C22 2.1(8) . . . . ?
C28 C23 C24 C22 -175.8(5) . . . . ?
C17 C22 C24 C23 -132.8(5) . . . . ?
C17 C22 C24 C25 48.5(7) . . . . ?
C23 C24 C25 C26 -2.3(8) . . . . ?
C22 C24 C25 C26 176.5(5) . . . . ?
C24 C25 C26 C27 0.4(9) . . . . ?
C24 C25 C26 C29 179.0(6) . . . . ?
C25 C26 C27 C28 0.9(9) . . . . ?
C29 C26 C27 C28 -177.6(6) . . . . ?
C26 C27 C28 C23 -0.3(9) . . . . ?
C26 C27 C28 C33 176.5(5) . . . . ?
O3 C23 C28 C27 -179.6(5) . . . . ?
C24 C23 C28 C27 -1.7(8) . . . . ?
O3 C23 C28 C33 3.8(8) . . . . ?
C24 C23 C28 C33 -178.4(5) . . . . ?
C27 C26 C29 C30 -120.2(8) . . . . ?
C25 C26 C29 C30 61.3(9) . . . . ?
C27 C26 C29 C31 117.7(7) . . . . ?
C25 C26 C29 C31 -60.8(8) . . . . ?
C27 C26 C29 C32 1.4(10) . . . . ?
C25 C26 C29 C32 -177.1(7) . . . . ?
C27 C28 C33 C35 -85.8(6) . . . . ?
C23 C28 C33 C35 90.8(7) . . . . ?
Ti2 O4 C34 C39 -127.4(8) . . . . ?
Ti2 O4 C34 C35 52.2(12) . . . . ?
O4 C34 C35 C36 176.1(5) . . . . ?
C39 C34 C35 C36 -4.2(8) . . . . ?
O4 C34 C35 C33 -8.5(7) . . . . ?
C39 C34 C35 C33 171.2(5) . . . . ?
C28 C33 C35 C36 92.5(6) . . . . ?
C28 C33 C35 C34 -82.6(6) . . . . ?
C34 C35 C36 C37 0.9(9) . . . . ?
C33 C35 C36 C37 -174.4(6) . . . . ?
C35 C36 C37 C38 2.2(10) . . . . ?
C35 C36 C37 C40 -175.4(7) . . . . ?
C36 C37 C38 C39 -2.4(10) . . . . ?
C40 C37 C38 C39 175.4(7) . . . . ?
O4 C34 C39 C38 -176.2(5) . . . . ?
C35 C34 C39 C38 4.2(8) . . . . ?
O4 C34 C39 C44 8.4(8) . . . . ?
C35 C34 C39 C44 -171.2(5) . . . . ?
C37 C38 C39 C34 -0.7(9) . . . . ?
C37 C38 C39 C44 174.7(6) . . . . ?
C38 C37 C40 C42 48.2(12) . . . . ?
C36 C37 C40 C42 -134.2(9) . . . . ?
C38 C37 C40 C43 -72.2(10) . . . . ?
C36 C37 C40 C43 105.3(9) . . . . ?
C38 C37 C40 C41 168.6(7) . . . . ?
C36 C37 C40 C41 -13.9(12) . . . . ?
C34 C39 C44 C46 -119.9(6) . . . . ?
C38 C39 C44 C46 64.8(7) . . . . ?
Ti3 O5 C45 C46 121.0(6) . . . . ?
Ti3 O5 C45 C50 -59.5(9) . . . . ?
O5 C45 C46 C47 -177.6(5) . . . . ?
C50 C45 C46 C47 2.9(9) . . . . ?
O5 C45 C46 C44 2.8(8) . . . . ?
C50 C45 C46 C44 -176.7(5) . . . . ?
C39 C44 C46 C47 -83.8(7) . . . . ?
C39 C44 C46 C45 95.8(6) . . . . ?
C45 C46 C47 C48 -3.1(10) . . . . ?
C44 C46 C47 C48 176.5(6) . . . . ?
C46 C47 C48 C49 1.4(10) . . . . ?
C46 C47 C48 C51 -177.2(7) . . . . ?
C47 C48 C49 C50 0.4(10) . . . . ?
C51 C48 C49 C50 179.0(7) . . . . ?
C48 C49 C50 C45 -0.6(10) . . . . ?
C48 C49 C50 C55 177.7(6) . . . . ?
O5 C45 C50 C49 179.4(5) . . . . ?
C46 C45 C50 C49 -1.1(9) . . . . ?
O5 C45 C50 C55 1.2(8) . . . . ?
C46 C45 C50 C55 -179.3(5) . . . . ?
C49 C48 C51 C53X 171.3(16) . . . . ?
C47 C48 C51 C53X -10.2(17) . . . . ?
C49 C48 C51 C53 125.7(10) . . . . ?
C47 C48 C51 C53 -55.8(11) . . . . ?
C49 C48 C51 C54 -0.3(14) . . . . ?
C47 C48 C51 C54 178.2(11) . . . . ?
C49 C48 C51 C52X -63.8(13) . . . . ?
C47 C48 C51 C52X 114.7(12) . . . . ?
C49 C48 C51 C54X 49.4(15) . . . . ?
C47 C48 C51 C54X -132.1(14) . . . . ?
C49 C48 C51 C52 -121.3(10) . . . . ?
C47 C48 C51 C52 57.2(11) . . . . ?
C49 C50 C55 C57 -86.5(7) . . . . ?
C45 C50 C55 C57 91.7(7) . . . . ?
Ti3 O6 C56 C57 62.0(11) . . . . ?
Ti3 O6 C56 C61 -119.6(8) . . . . ?
O6 C56 C57 C58 -179.0(5) . . . . ?
C61 C56 C57 C58 2.7(9) . . . . ?
O6 C56 C57 C55 -3.4(8) . . . . ?
C61 C56 C57 C55 178.2(5) . . . . ?
C50 C55 C57 C58 89.6(7) . . . . ?
C50 C55 C57 C56 -85.8(7) . . . . ?
C56 C57 C58 C59 -0.9(9) . . . . ?
C55 C57 C58 C59 -176.5(6) . . . . ?
C57 C58 C59 C60 -0.8(10) . . . . ?
C57 C58 C59 C62 177.2(7) . . . . ?
C58 C59 C60 C61 1.0(10) . . . . ?
C62 C59 C60 C61 -177.1(7) . . . . ?
C59 C60 C61 C56 0.6(10) . . . . ?
C59 C60 C61 C66 -179.0(6) . . . . ?
O6 C56 C61 C60 179.1(5) . . . . ?
C57 C56 C61 C60 -2.5(9) . . . . ?
O6 C56 C61 C66 -1.2(8) . . . . ?
C57 C56 C61 C66 177.1(5) . . . . ?
C60 C59 C62 C63 -178.2(11) . . . . ?
C58 C59 C62 C63 3.9(13) . . . . ?
C60 C59 C62 C65X 12.3(16) . . . . ?
C58 C59 C62 C65X -165.6(14) . . . . ?
C60 C59 C62 C63X -121.9(13) . . . . ?
C58 C59 C62 C63X 60.2(14) . . . . ?
C60 C59 C62 C65 -53.7(10) . . . . ?
C58 C59 C62 C65 128.4(9) . . . . ?
C60 C59 C62 C64 59.3(12) . . . . ?
C58 C59 C62 C64 -118.7(11) . . . . ?
C60 C59 C62 C64X 128.4(11) . . . . ?
C58 C59 C62 C64X -49.5(12) . . . . ?
C60 C61 C66 C68 -42.9(8) . . . . ?
C56 C61 C66 C68 137.4(6) . . . . ?
Ti4 O7 C67 C72 69.8(9) . . . . ?
Ti4 O7 C67 C68 -108.3(7) . . . . ?
O7 C67 C68 C69 175.3(6) . . . . ?
C72 C67 C68 C69 -2.8(11) . . . . ?
O7 C67 C68 C66 -5.5(10) . . . . ?
C72 C67 C68 C66 176.4(6) . . . . ?
C61 C66 C68 C69 103.3(8) . . . . ?
C61 C66 C68 C67 -75.9(8) . . . . ?
C67 C68 C69 C70 0.5(12) . . . . ?
C66 C68 C69 C70 -178.7(7) . . . . ?
C68 C69 C70 C71 3.7(13) . . . . ?
C68 C69 C70 C73 -176.7(9) . . . . ?
C69 C70 C71 C72 -6.0(13) . . . . ?
C73 C70 C71 C72 174.5(9) . . . . ?
O7 C67 C72 C71 -177.4(7) . . . . ?
C68 C67 C72 C71 0.7(11) . . . . ?
O7 C67 C72 C77 3.2(10) . . . . ?
C68 C67 C72 C77 -178.8(6) . . . . ?
C70 C71 C72 C67 3.8(12) . . . . ?
C70 C71 C72 C77 -176.7(8) . . . . ?
C69 C70 C73 C74 19.6(16) . . . . ?
C71 C70 C73 C74 -160.9(12) . . . . ?
C69 C70 C73 C75 -126.3(11) . . . . ?
C71 C70 C73 C75 53.3(14) . . . . ?
C69 C70 C73 C76 124.5(11) . . . . ?
C71 C70 C73 C76 -55.9(14) . . . . ?
C67 C72 C77 C79 -99.6(7) . . . . ?
C71 C72 C77 C79 81.0(8) . . . . ?
Ti4 O8 C78 C79 -51.5(14) . . . . ?
Ti4 O8 C78 C83 127.4(9) . . . . ?
O8 C78 C79 C80 175.6(5) . . . . ?
C83 C78 C79 C80 -3.2(9) . . . . ?
O8 C78 C79 C77 -2.5(9) . . . . ?
C83 C78 C79 C77 178.6(6) . . . . ?
C72 C77 C79 C78 87.5(7) . . . . ?
C72 C77 C79 C80 -90.6(7) . . . . ?
C78 C79 C80 C81 -0.9(9) . . . . ?
C77 C79 C80 C81 177.2(6) . . . . ?
C79 C80 C81 C82 3.6(9) . . . . ?
C79 C80 C81 C84 -176.8(6) . . . . ?
C80 C81 C82 C83 -2.3(9) . . . . ?
C84 C81 C82 C83 178.1(6) . . . . ?
C81 C82 C83 C78 -1.6(9) . . . . ?
C81 C82 C83 C88 179.1(6) . . . . ?
O8 C78 C83 C82 -174.4(5) . . . . ?
C79 C78 C83 C82 4.5(9) . . . . ?
O8 C78 C83 C88 4.9(9) . . . . ?
C79 C78 C83 C88 -176.2(6) . . . . ?
C80 C81 C84 C86 -58.6(9) . . . . ?
C82 C81 C84 C86 120.9(8) . . . . ?
C80 C81 C84 C86X -113.1(10) . . . . ?
C82 C81 C84 C86X 66.5(11) . . . . ?
C80 C81 C84 C87X 116.6(10) . . . . ?
C82 C81 C84 C87X -63.9(11) . . . . ?
C80 C81 C84 C85 70.2(9) . . . . ?
C82 C81 C84 C85 -110.2(9) . . . . ?
C80 C81 C84 C85X 1.9(11) . . . . ?
C82 C81 C84 C85X -178.5(9) . . . . ?
C80 C81 C84 C87 -176.4(7) . . . . ?
C82 C81 C84 C87 3.1(10) . . . . ?
C82 C83 C88 C2 -83.4(7) . . . . ?
C78 C83 C88 C2 97.3(7) . . . . ?
C3 C2 C88 C83 63.6(8) . . . . ?
C1 C2 C88 C83 -120.3(6) . . . . ?
Ti5 O9 C89 C90 -109.1(6) . . . . ?
Ti5 O9 C89 C94 71.1(9) . . . . ?
O9 C89 C90 C91 176.9(6) . . . . ?
C94 C89 C90 C91 -3.2(10) . . . . ?
O9 C89 C90 C176 -0.7(9) . . . . ?
C94 C89 C90 C176 179.1(6) . . . . ?
C89 C90 C91 C92 3.1(12) . . . . ?
C176 C90 C91 C92 -179.2(7) . . . . ?
C90 C91 C92 C93 -0.1(13) . . . . ?
C90 C91 C92 C95 176.9(8) . . . . ?
C91 C92 C93 C94 -2.9(13) . . . . ?
C95 C92 C93 C94 -179.9(8) . . . . ?
C92 C93 C94 C89 2.8(12) . . . . ?
C92 C93 C94 C99 -170.2(7) . . . . ?
O9 C89 C94 C93 -179.7(6) . . . . ?
C90 C89 C94 C93 0.4(10) . . . . ?
O9 C89 C94 C99 -7.0(10) . . . . ?
C90 C89 C94 C99 173.2(6) . . . . ?
C93 C92 C95 C98 -10.9(17) . . . . ?
C91 C92 C95 C98 172.2(13) . . . . ?
C93 C92 C95 C97 117.3(12) . . . . ?
C91 C92 C95 C97 -59.6(14) . . . . ?
C93 C92 C95 C96 -132.9(11) . . . . ?
C91 C92 C95 C96 50.2(14) . . . . ?
C93 C94 C99 C101 80.9(8) . . . . ?
C89 C94 C99 C101 -91.8(8) . . . . ?
Ti5 O10 C100 C105 114.6(9) . . . . ?
Ti5 O10 C100 C101 -64.4(11) . . . . ?
O10 C100 C101 C102 -179.4(5) . . . . ?
C105 C100 C101 C102 1.6(9) . . . . ?
O10 C100 C101 C99 5.3(8) . . . . ?
C105 C100 C101 C99 -173.7(6) . . . . ?
C94 C99 C101 C102 -90.2(7) . . . . ?
C94 C99 C101 C100 84.9(7) . . . . ?
C100 C101 C102 C103 -1.4(10) . . . . ?
C99 C101 C102 C103 173.9(6) . . . . ?
C101 C102 C103 C104 -0.3(11) . . . . ?
C101 C102 C103 C106 -179.2(7) . . . . ?
C102 C103 C104 C105 1.8(11) . . . . ?
C106 C103 C104 C105 -179.2(7) . . . . ?
O10 C100 C105 C104 -179.1(5) . . . . ?
C101 C100 C105 C104 -0.2(9) . . . . ?
O10 C100 C105 C110 2.7(8) . . . . ?
C101 C100 C105 C110 -178.4(5) . . . . ?
C103 C104 C105 C100 -1.6(10) . . . . ?
C103 C104 C105 C110 176.6(6) . . . . ?
C102 C103 C106 C108 4.0(12) . . . . ?
C104 C103 C106 C108 -174.9(8) . . . . ?
C102 C103 C106 C109 -125.0(9) . . . . ?
C104 C103 C106 C109 56.2(11) . . . . ?
C102 C103 C106 C107 120.3(9) . . . . ?
C104 C103 C106 C107 -58.6(10) . . . . ?
C100 C105 C110 C112 -139.4(6) . . . . ?
C104 C105 C110 C112 42.5(8) . . . . ?
Ti6 O11 C111 C112 112.6(7) . . . . ?
Ti6 O11 C111 C116 -65.9(9) . . . . ?
O11 C111 C112 C113 176.9(5) . . . . ?
C116 C111 C112 C113 -4.7(9) . . . . ?
O11 C111 C112 C110 -5.3(8) . . . . ?
C116 C111 C112 C110 173.2(5) . . . . ?
C105 C110 C112 C113 -89.0(7) . . . . ?
C105 C110 C112 C111 93.2(7) . . . . ?
C111 C112 C113 C114 -0.1(9) . . . . ?
C110 C112 C113 C114 -178.0(6) . . . . ?
C112 C113 C114 C115 3.9(9) . . . . ?
C112 C113 C114 C117 -177.0(6) . . . . ?
C113 C114 C115 C116 -3.0(9) . . . . ?
C117 C114 C115 C116 177.9(6) . . . . ?
C114 C115 C116 C111 -1.5(9) . . . . ?
C114 C115 C116 C121 175.4(6) . . . . ?
O11 C111 C116 C115 -176.1(5) . . . . ?
C112 C111 C116 C115 5.5(9) . . . . ?
O11 C111 C116 C121 7.0(9) . . . . ?
C112 C111 C116 C121 -171.4(6) . . . . ?
C115 C114 C117 C19Y 74.4(15) . . . . ?
C113 C114 C117 C19Y -104.7(15) . . . . ?
C115 C114 C117 C119 116.3(9) . . . . ?
C113 C114 C117 C119 -62.8(10) . . . . ?
C115 C114 C117 C118 -120.9(9) . . . . ?
C113 C114 C117 C118 60.0(10) . . . . ?
C115 C114 C117 C20Y -55.1(15) . . . . ?
C113 C114 C117 C20Y 125.7(14) . . . . ?
C115 C114 C117 C120 -2.7(10) . . . . ?
C113 C114 C117 C120 178.2(7) . . . . ?
C115 C114 C117 C18Y -163.0(12) . . . . ?
C113 C114 C117 C18Y 17.9(14) . . . . ?
C115 C116 C121 C123 -90.0(6) . . . . ?
C111 C116 C121 C123 86.8(7) . . . . ?
Ti6 O12 C122 C123 77.1(8) . . . . ?
Ti6 O12 C122 C127 -103.0(7) . . . . ?
O12 C122 C123 C124 175.3(5) . . . . ?
C127 C122 C123 C124 -4.6(8) . . . . ?
O12 C122 C123 C121 -8.1(7) . . . . ?
C127 C122 C123 C121 172.1(5) . . . . ?
C116 C121 C123 C122 -86.0(6) . . . . ?
C116 C121 C123 C124 90.4(7) . . . . ?
C122 C123 C124 C125 0.9(9) . . . . ?
C121 C123 C124 C125 -175.7(6) . . . . ?
C123 C124 C125 C126 3.4(9) . . . . ?
C123 C124 C125 C128 -178.8(6) . . . . ?
C124 C125 C126 C127 -4.6(9) . . . . ?
C128 C125 C126 C127 177.5(6) . . . . ?
C125 C126 C127 C122 1.3(8) . . . . ?
C125 C126 C127 C132 178.0(5) . . . . ?
O12 C122 C127 C126 -176.3(5) . . . . ?
C123 C122 C127 C126 3.5(8) . . . . ?
O12 C122 C127 C132 6.8(7) . . . . ?
C123 C122 C127 C132 -173.3(5) . . . . ?
C124 C125 C128 C131 129.5(8) . . . . ?
C126 C125 C128 C131 -52.7(10) . . . . ?
C124 C125 C128 C129 6.9(10) . . . . ?
C126 C125 C128 C129 -175.3(7) . . . . ?
C124 C125 C128 C130 -111.4(8) . . . . ?
C126 C125 C128 C130 66.3(8) . . . . ?
C126 C127 C132 C134 70.2(7) . . . . ?
C122 C127 C132 C134 -113.2(6) . . . . ?
Ti7 O13 C133 C134 103.8(5) . . . . ?
Ti7 O13 C133 C138 -76.9(7) . . . . ?
O13 C133 C134 C135 180.0(5) . . . . ?
C138 C133 C134 C135 0.7(8) . . . . ?
O13 C133 C134 C132 2.1(8) . . . . ?
C138 C133 C134 C132 -177.2(5) . . . . ?
C127 C132 C134 C133 92.7(6) . . . . ?
C127 C132 C134 C135 -85.1(6) . . . . ?
C133 C134 C135 C136 -2.8(9) . . . . ?
C132 C134 C135 C136 175.1(5) . . . . ?
C134 C135 C136 C137 3.3(9) . . . . ?
C134 C135 C136 C139 -175.9(6) . . . . ?
C135 C136 C137 C138 -1.7(9) . . . . ?
C139 C136 C137 C138 177.5(6) . . . . ?
O13 C133 C138 C137 -178.5(5) . . . . ?
C134 C133 C138 C137 0.8(8) . . . . ?
O13 C133 C138 C143 1.0(8) . . . . ?
C134 C133 C138 C143 -179.7(5) . . . . ?
C136 C137 C138 C133 -0.3(8) . . . . ?
C136 C137 C138 C143 -179.8(5) . . . . ?
C135 C136 C139 C142 171.1(13) . . . . ?
C137 C136 C139 C142 -8.1(15) . . . . ?
C135 C136 C139 C141 -56.6(11) . . . . ?
C137 C136 C139 C141 124.3(10) . . . . ?
C135 C136 C139 C140 53.8(10) . . . . ?
C137 C136 C139 C140 -125.3(9) . . . . ?
C133 C138 C143 C145 96.2(7) . . . . ?
C137 C138 C143 C145 -84.3(7) . . . . ?
Ti7 O14 C144 C149 -114.7(8) . . . . ?
Ti7 O14 C144 C145 65.9(10) . . . . ?
O14 C144 C145 C146 176.1(5) . . . . ?
C149 C144 C145 C146 -3.3(9) . . . . ?
O14 C144 C145 C143 -5.7(8) . . . . ?
C149 C144 C145 C143 174.8(5) . . . . ?
C138 C143 C145 C146 95.7(7) . . . . ?
C138 C143 C145 C144 -82.3(7) . . . . ?
C144 C145 C146 C147 0.5(9) . . . . ?
C143 C145 C146 C147 -177.6(6) . . . . ?
C145 C146 C147 C148 3.3(10) . . . . ?
C145 C146 C147 C150 -178.3(6) . . . . ?
C146 C147 C148 C149 -4.4(9) . . . . ?
C150 C147 C148 C149 177.2(6) . . . . ?
O14 C144 C149 C148 -177.3(5) . . . . ?
C145 C144 C149 C148 2.2(8) . . . . ?
O14 C144 C149 C154 9.2(8) . . . . ?
C145 C144 C149 C154 -171.4(5) . . . . ?
C147 C148 C149 C144 1.7(9) . . . . ?
C147 C148 C149 C154 175.3(6) . . . . ?
C146 C147 C150 C153 57.9(10) . . . . ?
C148 C147 C150 C153 -123.8(8) . . . . ?
C146 C147 C150 C151 -63.6(9) . . . . ?
C148 C147 C150 C151 114.7(8) . . . . ?
C146 C147 C150 C53Y 116.1(12) . . . . ?
C148 C147 C150 C53Y -65.6(13) . . . . ?
C146 C147 C150 C52Y -123.4(13) . . . . ?
C148 C147 C150 C52Y 54.9(13) . . . . ?
C146 C147 C150 C51Y -1.1(13) . . . . ?
C148 C147 C150 C51Y 177.3(12) . . . . ?
C146 C147 C150 C152 179.9(9) . . . . ?
C148 C147 C150 C152 -1.7(11) . . . . ?
C144 C149 C154 C156 -84.1(6) . . . . ?
C148 C149 C154 C156 102.5(6) . . . . ?
Ti8 O15 C155 C160 74.9(6) . . . . ?
Ti8 O15 C155 C156 -105.1(6) . . . . ?
O15 C155 C156 C157 176.2(5) . . . . ?
C160 C155 C156 C157 -3.8(8) . . . . ?
O15 C155 C156 C154 -9.0(8) . . . . ?
C160 C155 C156 C154 170.9(5) . . . . ?
C149 C154 C156 C157 -29.3(8) . . . . ?
C149 C154 C156 C155 156.2(5) . . . . ?
C155 C156 C157 C158 0.6(9) . . . . ?
C154 C156 C157 C158 -174.0(6) . . . . ?
C156 C157 C158 C159 2.8(10) . . . . ?
C156 C157 C158 C161 179.0(6) . . . . ?
C157 C158 C159 C160 -3.3(10) . . . . ?
C161 C158 C159 C160 -179.5(6) . . . . ?
O15 C155 C160 C159 -176.7(5) . . . . ?
C156 C155 C160 C159 3.4(8) . . . . ?
O15 C155 C160 C165 1.2(8) . . . . ?
C156 C155 C160 C165 -178.8(5) . . . . ?
C158 C159 C160 C155 0.3(9) . . . . ?
C158 C159 C160 C165 -177.7(6) . . . . ?
C159 C158 C161 C162 -163.1(7) . . . . ?
C157 C158 C161 C162 20.8(10) . . . . ?
C159 C158 C161 C164 -44.2(9) . . . . ?
C157 C158 C161 C164 139.7(7) . . . . ?
C159 C158 C161 C163 76.0(8) . . . . ?
C157 C158 C161 C163 -100.1(8) . . . . ?
C155 C160 C165 C167 -104.1(6) . . . . ?
C159 C160 C165 C167 73.8(7) . . . . ?
Ti8 O16 C166 C171 152.6(13) . . . . ?
Ti8 O16 C166 C167 -26.4(19) . . . . ?
O16 C166 C167 C168 -179.1(6) . . . . ?
C171 C166 C167 C168 2.0(10) . . . . ?
O16 C166 C167 C165 7.1(9) . . . . ?
C171 C166 C167 C165 -171.8(6) . . . . ?
C160 C165 C167 C168 -100.7(7) . . . . ?
C160 C165 C167 C166 72.7(7) . . . . ?
C166 C167 C168 C169 -2.7(11) . . . . ?
C165 C167 C168 C169 171.0(7) . . . . ?
C167 C168 C169 C170 1.4(12) . . . . ?
C167 C168 C169 C172 -173.6(8) . . . . ?
C168 C169 C170 C171 0.8(12) . . . . ?
C172 C169 C170 C171 175.6(8) . . . . ?
C169 C170 C171 C166 -1.5(12) . . . . ?
C169 C170 C171 C176 -178.6(7) . . . . ?
O16 C166 C171 C170 -178.9(6) . . . . ?
C167 C166 C171 C170 0.0(10) . . . . ?
O16 C166 C171 C176 -1.8(9) . . . . ?
C167 C166 C171 C176 177.1(6) . . . . ?
C170 C169 C172 C175 35.0(13) . . . . ?
C168 C169 C172 C175 -150.4(9) . . . . ?
C170 C169 C172 C173 -82.8(11) . . . . ?
C168 C169 C172 C173 91.9(10) . . . . ?
C170 C169 C172 C174 155.1(10) . . . . ?
C168 C169 C172 C174 -30.2(13) . . . . ?
C91 C90 C176 C171 84.5(8) . . . . ?
C89 C90 C176 C171 -97.9(7) . . . . ?
C170 C171 C176 C90 -63.9(8) . . . . ?
C166 C171 C176 C90 119.2(7) . . . . ?
O18 Ti9 O17 C177 -32.4(13) . . . . ?
F22 Ti9 O17 C177 -129.9(13) . . . . ?
F32 Ti9 O17 C177 143.5(13) . . . . ?
F21 Ti9 O17 C177 60.7(13) . . . . ?
F29 Ti9 O17 C177 146.5(11) . . . . ?
O17 Ti9 O18 C188 43.3(7) . . . . ?
F22 Ti9 O18 C188 140.1(7) . . . . ?
F21 Ti9 O18 C188 -51.7(7) . . . . ?
F29 Ti9 O18 C188 -136.5(7) . . . . ?
O20 Ti10 O19 C199 21.8(9) . . . . ?
F34 Ti10 O19 C199 118.2(8) . . . . ?
F29 Ti10 O19 C199 -72.6(8) . . . . ?
F33 Ti10 O19 C199 -158.7(8) . . . . ?
O19 Ti10 O20 C210 3.2(12) . . . . ?
F34 Ti10 O20 C210 -90.2(12) . . . . ?
F29 Ti10 O20 C210 95.6(12) . . . . ?
F30 Ti10 O20 C210 -178.3(12) . . . . ?
O22 Ti11 O21 C221 14.5(8) . . . . ?
F35 Ti11 O21 C221 110.2(8) . . . . ?
F31 Ti11 O21 C221 -77.0(8) . . . . ?
F30 Ti11 O21 C221 -161.5(8) . . . . ?
O21 Ti11 O22 C232 -21.2(7) . . . . ?
F35 Ti11 O22 C232 -115.5(7) . . . . ?
F31 Ti11 O22 C232 72.0(7) . . . . ?
F36 Ti11 O22 C232 159.2(7) . . . . ?
O24 Ti12 O23 C243 -37.4(5) . . . . ?
F24 Ti12 O23 C243 57.0(5) . . . . ?
F31 Ti12 O23 C243 141.7(5) . . . . ?
F23 Ti12 O23 C243 -134.5(5) . . . . ?
O23 Ti12 O24 C254 -18.3(19) . . . . ?
F24 Ti12 O24 C254 -113.1(19) . . . . ?
F32 Ti12 O24 C254 161.6(19) . . . . ?
F23 Ti12 O24 C254 76.4(19) . . . . ?
O26 Ti13 O25 C265 -38.5(7) . . . . ?
F25 Ti13 O25 C265 -137.8(7) . . . . ?
F37 Ti13 O25 C265 51.3(7) . . . . ?
F40 Ti13 O25 C265 133.9(7) . . . . ?
O25 Ti13 O26 C276 30.7(9) . . . . ?
F25 Ti13 O26 C276 128.6(9) . . . . ?
F37 Ti13 O26 C276 -59.2(9) . . . . ?
F40 Ti13 O26 C276 -106.2(12) . . . . ?
F33 Ti13 O26 C276 -146.6(9) . . . . ?
O28 Ti14 O27 C287 29.5(6) . . . . ?
F26 Ti14 O27 C287 128.3(6) . . . . ?
F34 Ti14 O27 C287 -59.4(6) . . . . ?
F37 Ti14 O27 C287 -144.0(6) . . . . ?
O27 Ti14 O28 C298 -22.2(13) . . . . ?
F26 Ti14 O28 C298 -122.0(13) . . . . ?
F38 Ti14 O28 C298 154.0(13) . . . . ?
F34 Ti14 O28 C298 71.8(13) . . . . ?
O30 Ti15 O29 C309 44.5(6) . . . . ?
F27 Ti15 O29 C309 147.8(6) . . . . ?
F38 Ti15 O29 C309 -126.9(6) . . . . ?
F35 Ti15 O29 C309 -45.8(6) . . . . ?
F39 Ti15 O29 C309 -87.2(9) . . . . ?
O29 Ti15 O30 C320 -36.9(8) . . . . ?
F27 Ti15 O30 C320 -136.4(8) . . . . ?
F38 Ti15 O30 C320 101.0(11) . . . . ?
F35 Ti15 O30 C320 51.4(8) . . . . ?
F39 Ti15 O30 C320 134.1(8) . . . . ?
O32 Ti16 O31 C331 -37.6(6) . . . . ?
F28 Ti16 O31 C331 -138.3(5) . . . . ?
F39 Ti16 O31 C331 53.0(5) . . . . ?
F36 Ti16 O31 C331 136.2(5) . . . . ?
O31 Ti16 O32 C342 27.2(11) . . . . ?
F28 Ti16 O32 C342 121.9(10) . . . . ?
F39 Ti16 O32 C342 -63.7(11) . . . . ?
F40 Ti16 O32 C342 -152.8(11) . . . . ?
O32 Ti16 F28 Na3 130.0(4) . . . . ?
O31 Ti16 F28 Na3 -132.9(4) . . . . ?
F39 Ti16 F28 Na3 -22.0(9) . . . . ?
F40 Ti16 F28 Na3 41.5(4) . . . . ?
F36 Ti16 F28 Na3 -42.2(4) . . . . ?
O32 Ti16 F28 Na2 43.0(4) . . . . ?
O31 Ti16 F28 Na2 140.2(4) . . . . ?
F39 Ti16 F28 Na2 -109.0(8) . . . . ?
F40 Ti16 F28 Na2 -45.4(4) . . . . ?
F36 Ti16 F28 Na2 -129.2(4) . . . . ?
O32 Ti16 F28 Na4 116.7(5) . . . . ?
O31 Ti16 F28 Na4 -146.1(5) . . . . ?
F39 Ti16 F28 Na4 -35.3(10) . . . . ?
F40 Ti16 F28 Na4 28.2(5) . . . . ?
F36 Ti16 F28 Na4 -55.5(5) . . . . ?
Ti9 O17 C177 C178 -126.1(11) . . . . ?
Ti9 O17 C177 C182 54.1(16) . . . . ?
O17 C177 C178 C179 176.2(6) . . . . ?
C182 C177 C178 C179 -4.0(10) . . . . ?
O17 C177 C178 C264 -4.1(10) . . . . ?
C182 C177 C178 C264 175.7(6) . . . . ?
C177 C178 C179 C180 3.5(10) . . . . ?
C264 C178 C179 C180 -176.2(6) . . . . ?
C178 C179 C180 C181 0.3(10) . . . . ?
C178 C179 C180 C183 178.9(6) . . . . ?
C179 C180 C181 C182 -3.7(10) . . . . ?
C183 C180 C181 C182 177.6(6) . . . . ?
O17 C177 C182 C181 -179.4(6) . . . . ?
C178 C177 C182 C181 0.8(10) . . . . ?
O17 C177 C182 C187 -0.5(10) . . . . ?
C178 C177 C182 C187 179.7(6) . . . . ?
C180 C181 C182 C177 3.2(10) . . . . ?
C180 C181 C182 C187 -175.6(6) . . . . ?
C181 C180 C183 C185 119.4(9) . . . . ?
C179 C180 C183 C185 -59.1(11) . . . . ?
C181 C180 C183 C85Y 65.3(14) . . . . ?
C179 C180 C183 C85Y -113.3(14) . . . . ?
C181 C180 C183 C184 -114.4(11) . . . . ?
C179 C180 C183 C184 67.1(11) . . . . ?
C181 C180 C183 C86Y -65.7(13) . . . . ?
C179 C180 C183 C86Y 115.7(12) . . . . ?
C181 C180 C183 C186 1.7(12) . . . . ?
C179 C180 C183 C186 -176.8(10) . . . . ?
C181 C180 C183 C84Y -175.5(10) . . . . ?
C179 C180 C183 C84Y 5.9(12) . . . . ?
C177 C182 C187 C189 -85.8(8) . . . . ?
C181 C182 C187 C189 93.1(8) . . . . ?
Ti9 O18 C188 C189 -68.8(10) . . . . ?
Ti9 O18 C188 C193 111.3(8) . . . . ?
O18 C188 C189 C190 175.0(7) . . . . ?
C193 C188 C189 C190 -5.1(13) . . . . ?
O18 C188 C189 C187 -3.2(12) . . . . ?
C193 C188 C189 C187 176.8(8) . . . . ?
C182 C187 C189 C188 98.4(9) . . . . ?
C182 C187 C189 C190 -79.7(10) . . . . ?
C188 C189 C190 C191 -0.4(14) . . . . ?
C187 C189 C190 C191 177.7(9) . . . . ?
C189 C190 C191 C192 4.4(16) . . . . ?
C189 C190 C191 C194 -176.6(10) . . . . ?
C190 C191 C192 C193 -3.0(17) . . . . ?
C194 C191 C192 C193 177.9(10) . . . . ?
C189 C188 C193 C192 6.4(13) . . . . ?
O18 C188 C193 C192 -173.7(8) . . . . ?
C189 C188 C193 C198 -175.1(8) . . . . ?
O18 C188 C193 C198 4.8(12) . . . . ?
C191 C192 C193 C188 -2.1(15) . . . . ?
C191 C192 C193 C198 179.4(10) . . . . ?
C192 C191 C194 C197 -172.6(13) . . . . ?
C190 C191 C194 C197 8.4(17) . . . . ?
C192 C191 C194 C196 -45.6(15) . . . . ?
C190 C191 C194 C196 135.3(11) . . . . ?
C192 C191 C194 C195 71.5(13) . . . . ?
C190 C191 C194 C195 -107.5(12) . . . . ?
C188 C193 C198 C200 74.9(10) . . . . ?
C192 C193 C198 C200 -106.7(10) . . . . ?
Ti10 O19 C199 C200 121.4(8) . . . . ?
Ti10 O19 C199 C204 -58.5(10) . . . . ?
O19 C199 C200 C201 -173.2(6) . . . . ?
C204 C199 C200 C201 6.7(10) . . . . ?
O19 C199 C200 C198 6.7(9) . . . . ?
C204 C199 C200 C198 -173.3(6) . . . . ?
C193 C198 C200 C199 -140.6(7) . . . . ?
C193 C198 C200 C201 39.3(9) . . . . ?
C199 C200 C201 C202 -1.3(11) . . . . ?
C198 C200 C201 C202 178.7(7) . . . . ?
C200 C201 C202 C203 -4.9(12) . . . . ?
C200 C201 C202 C205 174.0(8) . . . . ?
C201 C202 C203 C204 6.2(12) . . . . ?
C205 C202 C203 C204 -172.8(7) . . . . ?
C202 C203 C204 C199 -1.1(10) . . . . ?
C202 C203 C204 C209 177.0(7) . . . . ?
O19 C199 C204 C203 174.4(5) . . . . ?
C200 C199 C204 C203 -5.5(9) . . . . ?
O19 C199 C204 C209 -3.7(9) . . . . ?
C200 C199 C204 C209 176.4(6) . . . . ?
C201 C202 C205 C206 -108.0(12) . . . . ?
C203 C202 C205 C206 70.9(12) . . . . ?
C201 C202 C205 C207 128.3(10) . . . . ?
C203 C202 C205 C207 -52.7(12) . . . . ?
C201 C202 C205 C208 9.1(13) . . . . ?
C203 C202 C205 C208 -172.0(9) . . . . ?
C203 C204 C209 C211 -78.7(8) . . . . ?
C199 C204 C209 C211 99.3(7) . . . . ?
Ti10 O20 C210 C215 -145.5(9) . . . . ?
Ti10 O20 C210 C211 33.3(15) . . . . ?
O20 C210 C211 C212 179.7(6) . . . . ?
C215 C210 C211 C212 -1.6(10) . . . . ?
O20 C210 C211 C209 -7.1(9) . . . . ?
C215 C210 C211 C209 171.6(6) . . . . ?
C204 C209 C211 C212 92.4(8) . . . . ?
C204 C209 C211 C210 -80.6(8) . . . . ?
C210 C211 C212 C213 2.2(10) . . . . ?
C209 C211 C212 C213 -171.1(6) . . . . ?
C211 C212 C213 C214 -2.0(11) . . . . ?
C211 C212 C213 C216 175.2(7) . . . . ?
C212 C213 C214 C215 1.3(10) . . . . ?
C216 C213 C214 C215 -175.9(6) . . . . ?
O20 C210 C215 C214 179.7(5) . . . . ?
C211 C210 C215 C214 0.9(9) . . . . ?
O20 C210 C215 C220 2.9(8) . . . . ?
C211 C210 C215 C220 -175.8(6) . . . . ?
C213 C214 C215 C210 -0.8(9) . . . . ?
C213 C214 C215 C220 176.0(6) . . . . ?
C214 C213 C216 C217 -28.0(11) . . . . ?
C212 C213 C216 C217 154.8(8) . . . . ?
C214 C213 C216 C218 -152.6(8) . . . . ?
C212 C213 C216 C218 30.2(11) . . . . ?
C214 C213 C216 C219 90.6(11) . . . . ?
C212 C213 C216 C219 -86.6(11) . . . . ?
C210 C215 C220 C222 -114.9(6) . . . . ?
C214 C215 C220 C222 68.5(7) . . . . ?
Ti11 O21 C221 C222 129.9(7) . . . . ?
Ti11 O21 C221 C226 -48.2(10) . . . . ?
O21 C221 C222 C223 -176.1(5) . . . . ?
C226 C221 C222 C223 2.0(8) . . . . ?
O21 C221 C222 C220 2.1(8) . . . . ?
C226 C221 C222 C220 -179.8(5) . . . . ?
C215 C220 C222 C223 -80.0(6) . . . . ?
C215 C220 C222 C221 101.9(6) . . . . ?
C221 C222 C223 C224 -2.8(8) . . . . ?
C220 C222 C223 C224 179.0(5) . . . . ?
C222 C223 C224 C225 1.2(8) . . . . ?
C222 C223 C224 C227 179.8(5) . . . . ?
C223 C224 C225 C226 1.2(8) . . . . ?
C227 C224 C225 C226 -177.3(5) . . . . ?
C224 C225 C226 C221 -1.9(8) . . . . ?
C224 C225 C226 C231 174.6(5) . . . . ?
O21 C221 C226 C225 178.3(5) . . . . ?
C222 C221 C226 C225 0.2(8) . . . . ?
O21 C221 C226 C231 1.9(7) . . . . ?
C222 C221 C226 C231 -176.2(5) . . . . ?
C223 C224 C227 C229 54.3(8) . . . . ?
C225 C224 C227 C229 -127.2(6) . . . . ?
C223 C224 C227 C228 176.1(6) . . . . ?
C225 C224 C227 C228 -5.4(8) . . . . ?
C223 C224 C227 C230 -64.2(7) . . . . ?
C225 C224 C227 C230 114.3(6) . . . . ?
C225 C226 C231 C233 -86.3(6) . . . . ?
C221 C226 C231 C233 90.1(6) . . . . ?
Ti11 O22 C232 C237 -123.3(6) . . . . ?
Ti11 O22 C232 C233 56.1(9) . . . . ?
C237 C232 C233 C234 3.8(8) . . . . ?
O22 C232 C233 C234 -175.6(4) . . . . ?
C237 C232 C233 C231 178.3(5) . . . . ?
O22 C232 C233 C231 -1.2(7) . . . . ?
C226 C231 C233 C234 81.3(6) . . . . ?
C226 C231 C233 C232 -93.1(6) . . . . ?
C232 C233 C234 C235 0.3(8) . . . . ?
C231 C233 C234 C235 -174.3(5) . . . . ?
C233 C234 C235 C236 -3.6(8) . . . . ?
C233 C234 C235 C238 173.2(5) . . . . ?
C234 C235 C236 C237 3.2(7) . . . . ?
C238 C235 C236 C237 -173.5(5) . . . . ?
O22 C232 C237 C236 175.2(4) . . . . ?
C233 C232 C237 C236 -4.2(8) . . . . ?
O22 C232 C237 C242 -5.1(7) . . . . ?
C233 C232 C237 C242 175.5(5) . . . . ?
C235 C236 C237 C232 0.6(8) . . . . ?
C235 C236 C237 C242 -179.1(5) . . . . ?
C234 C235 C238 C239 179.3(5) . . . . ?
C236 C235 C238 C239 -4.2(7) . . . . ?
C234 C235 C238 C240 56.1(7) . . . . ?
C236 C235 C238 C240 -127.4(6) . . . . ?
C234 C235 C238 C241 -63.0(6) . . . . ?
C236 C235 C238 C241 113.6(6) . . . . ?
C232 C237 C242 C244 136.7(5) . . . . ?
C236 C237 C242 C244 -43.6(7) . . . . ?
Ti12 O23 C243 C248 73.1(6) . . . . ?
Ti12 O23 C243 C244 -108.5(5) . . . . ?
O23 C243 C244 C245 -179.5(4) . . . . ?
C248 C243 C244 C245 -1.1(7) . . . . ?
O23 C243 C244 C242 -2.6(7) . . . . ?
C248 C243 C244 C242 175.8(4) . . . . ?
C237 C242 C244 C245 101.7(5) . . . . ?
C237 C242 C244 C243 -75.1(6) . . . . ?
C243 C244 C245 C246 0.5(7) . . . . ?
C242 C244 C245 C246 -176.4(5) . . . . ?
C244 C245 C246 C247 0.7(7) . . . . ?
C244 C245 C246 C249 176.9(5) . . . . ?
C245 C246 C247 C248 -1.2(8) . . . . ?
C249 C246 C247 C248 -177.5(5) . . . . ?
C246 C247 C248 C243 0.6(8) . . . . ?
C246 C247 C248 C253 179.6(5) . . . . ?
O23 C243 C248 C247 179.0(4) . . . . ?
C244 C243 C248 C247 0.6(7) . . . . ?
O23 C243 C248 C253 0.0(7) . . . . ?
C244 C243 C248 C253 -178.4(5) . . . . ?
C247 C246 C249 C251 -175.8(6) . . . . ?
C245 C246 C249 C251 8.1(8) . . . . ?
C247 C246 C249 C250 -54.8(7) . . . . ?
C245 C246 C249 C250 129.1(6) . . . . ?
C247 C246 C249 C252 63.8(7) . . . . ?
C245 C246 C249 C252 -112.3(6) . . . . ?
C247 C248 C253 C255 81.8(7) . . . . ?
C243 C248 C253 C255 -99.2(6) . . . . ?
Ti12 O24 C254 C255 -3(2) . . . . ?
Ti12 O24 C254 C259 175.2(16) . . . . ?
O24 C254 C255 C256 175.1(6) . . . . ?
C259 C254 C255 C256 -2.6(10) . . . . ?
O24 C254 C255 C253 -1.7(9) . . . . ?
C259 C254 C255 C253 -179.4(6) . . . . ?
C248 C253 C255 C256 -99.3(7) . . . . ?
C248 C253 C255 C254 77.4(8) . . . . ?
C254 C255 C256 C257 1.2(11) . . . . ?
C253 C255 C256 C257 178.0(7) . . . . ?
C255 C256 C257 C258 0.1(12) . . . . ?
C255 C256 C257 C260 179.4(8) . . . . ?
C256 C257 C258 C259 -0.3(13) . . . . ?
C260 C257 C258 C259 -179.6(8) . . . . ?
C257 C258 C259 C254 -0.9(13) . . . . ?
C257 C258 C259 C264 -179.1(8) . . . . ?
O24 C254 C259 C258 -175.3(7) . . . . ?
C255 C254 C259 C258 2.4(11) . . . . ?
O24 C254 C259 C264 2.7(10) . . . . ?
C255 C254 C259 C264 -179.6(7) . . . . ?
C258 C257 C260 C263 177.5(14) . . . . ?
C256 C257 C260 C263 -1.7(17) . . . . ?
C258 C257 C260 C261 58.5(13) . . . . ?
C256 C257 C260 C261 -120.8(10) . . . . ?
C258 C257 C260 C262 -54.9(13) . . . . ?
C256 C257 C260 C262 125.9(11) . . . . ?
C258 C259 C264 C178 -68.0(9) . . . . ?
C254 C259 C264 C178 114.0(7) . . . . ?
C177 C178 C264 C259 -98.5(8) . . . . ?
C179 C178 C264 C259 81.2(8) . . . . ?
Ti13 O25 C265 C266 -102.9(8) . . . . ?
Ti13 O25 C265 C270 75.1(9) . . . . ?
O25 C265 C266 C267 175.3(6) . . . . ?
C270 C265 C266 C267 -2.8(11) . . . . ?
O25 C265 C266 C352 -4.5(10) . . . . ?
C270 C265 C266 C352 177.5(6) . . . . ?
C265 C266 C267 C268 1.5(12) . . . . ?
C352 C266 C267 C268 -178.8(7) . . . . ?
C266 C267 C268 C269 2.3(12) . . . . ?
C266 C267 C268 C271 179.1(8) . . . . ?
C267 C268 C269 C270 -5.2(13) . . . . ?
C271 C268 C269 C270 178.0(8) . . . . ?
O25 C265 C270 C269 -177.9(7) . . . . ?
C266 C265 C270 C269 0.1(11) . . . . ?
O25 C265 C270 C275 -7.4(11) . . . . ?
C266 C265 C270 C275 170.7(7) . . . . ?
C268 C269 C270 C265 4.0(12) . . . . ?
C268 C269 C270 C275 -166.7(8) . . . . ?
C267 C268 C271 C272 15.3(12) . . . . ?
C269 C268 C271 C272 -168.2(8) . . . . ?
C267 C268 C271 C273 -105.2(10) . . . . ?
C269 C268 C271 C273 71.3(10) . . . . ?
C267 C268 C271 C274 135.9(9) . . . . ?
C269 C268 C271 C274 -47.6(12) . . . . ?
C265 C270 C275 C277 -94.3(8) . . . . ?
C269 C270 C275 C277 75.9(9) . . . . ?
Ti13 O26 C276 C281 118.8(9) . . . . ?
Ti13 O26 C276 C277 -63.7(11) . . . . ?
O26 C276 C277 C278 -177.1(6) . . . . ?
C281 C276 C277 C278 0.3(10) . . . . ?
O26 C276 C277 C275 9.5(10) . . . . ?
C281 C276 C277 C275 -173.1(7) . . . . ?
C270 C275 C277 C278 -90.4(8) . . . . ?
C270 C275 C277 C276 82.7(8) . . . . ?
C276 C277 C278 C279 -1.5(11) . . . . ?
C275 C277 C278 C279 171.9(8) . . . . ?
C277 C278 C279 C280 1.2(12) . . . . ?
C277 C278 C279 C282 -179.2(7) . . . . ?
C278 C279 C280 C281 0.1(11) . . . . ?
C282 C279 C280 C281 -179.5(7) . . . . ?
O26 C276 C281 C280 178.2(5) . . . . ?
C277 C276 C281 C280 0.9(9) . . . . ?
O26 C276 C281 C286 0.6(9) . . . . ?
C277 C276 C281 C286 -176.7(6) . . . . ?
C279 C280 C281 C276 -1.1(10) . . . . ?
C279 C280 C281 C286 176.5(6) . . . . ?
C278 C279 C282 C283 59.4(12) . . . . ?
C280 C279 C282 C283 -121.1(10) . . . . ?
C278 C279 C282 C285 -177.9(9) . . . . ?
C280 C279 C282 C285 1.7(13) . . . . ?
C278 C279 C282 C284 -59.0(10) . . . . ?
C280 C279 C282 C284 120.5(9) . . . . ?
C276 C281 C286 C288 -134.7(6) . . . . ?
C280 C281 C286 C288 47.7(8) . . . . ?
Ti14 O27 C287 C288 116.2(6) . . . . ?
Ti14 O27 C287 C292 -63.2(8) . . . . ?
O27 C287 C288 C289 -177.4(5) . . . . ?
C292 C287 C288 C289 2.0(9) . . . . ?
O27 C287 C288 C286 -1.6(8) . . . . ?
C292 C287 C288 C286 177.7(5) . . . . ?
C281 C286 C288 C289 -101.3(7) . . . . ?
C281 C286 C288 C287 83.0(7) . . . . ?
C287 C288 C289 C290 -1.7(10) . . . . ?
C286 C288 C289 C290 -177.4(6) . . . . ?
C288 C289 C290 C291 0.4(10) . . . . ?
C288 C289 C290 C293 178.0(6) . . . . ?
C289 C290 C291 C292 0.6(10) . . . . ?
C293 C290 C291 C292 -177.0(6) . . . . ?
C290 C291 C292 C287 -0.3(10) . . . . ?
C290 C291 C292 C297 177.7(6) . . . . ?
O27 C287 C292 C291 178.3(5) . . . . ?
C288 C287 C292 C291 -1.0(9) . . . . ?
O27 C287 C292 C297 0.5(9) . . . . ?
C288 C287 C292 C297 -178.9(6) . . . . ?
C291 C290 C293 C295 -17.1(15) . . . . ?
C289 C290 C293 C295 165.5(13) . . . . ?
C291 C290 C293 C95X -36.5(15) . . . . ?
C289 C290 C293 C95X 146.1(13) . . . . ?
C291 C290 C293 C96X -161.0(18) . . . . ?
C289 C290 C293 C96X 21.6(19) . . . . ?
C291 C290 C293 C294 109(2) . . . . ?
C289 C290 C293 C294 -68(2) . . . . ?
C291 C290 C293 C94X 74.3(17) . . . . ?
C289 C290 C293 C94X -103.1(16) . . . . ?
C291 C290 C293 C296 -135.3(11) . . . . ?
C289 C290 C293 C296 47.3(12) . . . . ?
C291 C292 C297 C299 -81.3(7) . . . . ?
C287 C292 C297 C299 96.5(7) . . . . ?
Ti14 O28 C298 C299 54.3(15) . . . . ?
Ti14 O28 C298 C303 -124.1(11) . . . . ?
O28 C298 C299 C300 175.7(6) . . . . ?
C303 C298 C299 C300 -6.0(10) . . . . ?
O28 C298 C299 C297 -6.6(9) . . . . ?
C303 C298 C299 C297 171.7(6) . . . . ?
C292 C297 C299 C298 -80.4(8) . . . . ?
C292 C297 C299 C300 97.3(8) . . . . ?
C298 C299 C300 C301 1.7(12) . . . . ?
C297 C299 C300 C301 -176.0(8) . . . . ?
C299 C300 C301 C302 1.6(15) . . . . ?
C299 C300 C301 C304 -176.0(10) . . . . ?
C300 C301 C302 C303 -1.1(16) . . . . ?
C304 C301 C302 C303 176.3(10) . . . . ?
O28 C298 C303 C302 -175.3(6) . . . . ?
C299 C298 C303 C302 6.4(10) . . . . ?
O28 C298 C303 C308 3.4(9) . . . . ?
C299 C298 C303 C308 -174.9(6) . . . . ?
C301 C302 C303 C298 -2.7(13) . . . . ?
C301 C302 C303 C308 178.5(9) . . . . ?
C302 C301 C304 C305 98.8(14) . . . . ?
C300 C301 C304 C305 -83.8(14) . . . . ?
C302 C301 C304 C306 -18.0(19) . . . . ?
C300 C301 C304 C306 159.4(12) . . . . ?
C302 C301 C304 C307 -139.4(13) . . . . ?
C300 C301 C304 C307 37.9(15) . . . . ?
C298 C303 C308 C310 -116.3(7) . . . . ?
C302 C303 C308 C310 62.3(9) . . . . ?
Ti15 O29 C309 C310 108.8(6) . . . . ?
Ti15 O29 C309 C314 -70.2(7) . . . . ?
O29 C309 C310 C311 -176.2(5) . . . . ?
C314 C309 C310 C311 2.8(8) . . . . ?
O29 C309 C310 C308 4.2(8) . . . . ?
C314 C309 C310 C308 -176.7(5) . . . . ?
C303 C308 C310 C309 90.4(7) . . . . ?
C303 C308 C310 C311 -89.1(7) . . . . ?
C309 C310 C311 C312 -3.1(9) . . . . ?
C308 C310 C311 C312 176.5(6) . . . . ?
C310 C311 C312 C313 0.5(9) . . . . ?
C310 C311 C312 C315 -177.0(6) . . . . ?
C311 C312 C313 C314 2.6(9) . . . . ?
C315 C312 C313 C314 -179.9(5) . . . . ?
C312 C313 C314 C309 -2.8(8) . . . . ?
C312 C313 C314 C319 177.0(5) . . . . ?
C310 C309 C314 C313 0.0(8) . . . . ?
O29 C309 C314 C313 179.1(5) . . . . ?
C310 C309 C314 C319 -179.8(5) . . . . ?
O29 C309 C314 C319 -0.8(8) . . . . ?
C313 C312 C315 C317 -70.4(9) . . . . ?
C311 C312 C315 C317 107.0(8) . . . . ?
C313 C312 C315 C318 168.0(6) . . . . ?
C311 C312 C315 C318 -14.6(9) . . . . ?
C313 C312 C315 C316 50.1(8) . . . . ?
C311 C312 C315 C316 -132.4(7) . . . . ?
C313 C314 C319 C321 -84.2(6) . . . . ?
C309 C314 C319 C321 95.6(6) . . . . ?
Ti15 O30 C320 C325 -120.6(8) . . . . ?
Ti15 O30 C320 C321 60.4(10) . . . . ?
O30 C320 C321 C322 176.7(5) . . . . ?
C325 C320 C321 C322 -2.3(8) . . . . ?
O30 C320 C321 C319 -2.7(8) . . . . ?
C325 C320 C321 C319 178.3(5) . . . . ?
C314 C319 C321 C322 95.4(6) . . . . ?
C314 C319 C321 C320 -85.3(6) . . . . ?
C320 C321 C322 C323 0.8(9) . . . . ?
C319 C321 C322 C323 -179.8(5) . . . . ?
C321 C322 C323 C324 1.6(9) . . . . ?
C321 C322 C323 C326 -177.9(5) . . . . ?
C322 C323 C324 C325 -2.7(8) . . . . ?
C326 C323 C324 C325 176.8(6) . . . . ?
C323 C324 C325 C320 1.3(8) . . . . ?
C323 C324 C325 C330 178.3(5) . . . . ?
O30 C320 C325 C324 -177.7(5) . . . . ?
C321 C320 C325 C324 1.3(8) . . . . ?
O30 C320 C325 C330 5.4(8) . . . . ?
C321 C320 C325 C330 -175.6(5) . . . . ?
C324 C323 C326 C328 -115.8(8) . . . . ?
C322 C323 C326 C328 63.7(8) . . . . ?
C324 C323 C326 C327 4.1(9) . . . . ?
C322 C323 C326 C327 -176.4(6) . . . . ?
C324 C323 C326 C329 123.3(7) . . . . ?
C322 C323 C326 C329 -57.2(8) . . . . ?
C324 C325 C330 C332 97.7(6) . . . . ?
C320 C325 C330 C332 -85.5(7) . . . . ?
Ti16 O31 C331 C336 71.1(8) . . . . ?
Ti16 O31 C331 C332 -110.0(6) . . . . ?
O31 C331 C332 C333 -179.3(5) . . . . ?
C336 C331 C332 C333 -0.4(8) . . . . ?
O31 C331 C332 C330 -3.9(8) . . . . ?
C336 C331 C332 C330 175.0(5) . . . . ?
C325 C330 C332 C333 -36.5(8) . . . . ?
C325 C330 C332 C331 148.3(5) . . . . ?
C331 C332 C333 C334 0.1(9) . . . . ?
C330 C332 C333 C334 -175.1(6) . . . . ?
C332 C333 C334 C335 0.3(10) . . . . ?
C332 C333 C334 C337 177.7(7) . . . . ?
C333 C334 C335 C336 -0.3(10) . . . . ?
C337 C334 C335 C336 -177.7(7) . . . . ?
C334 C335 C336 C331 0.0(10) . . . . ?
C334 C335 C336 C341 -178.4(6) . . . . ?
O31 C331 C336 C335 179.2(5) . . . . ?
C332 C331 C336 C335 0.3(9) . . . . ?
O31 C331 C336 C341 -2.3(9) . . . . ?
C332 C331 C336 C341 178.8(5) . . . . ?
C333 C334 C337 C338 168.3(13) . . . . ?
C335 C334 C337 C338 -14.4(15) . . . . ?
C333 C334 C337 C339 37.8(11) . . . . ?
C335 C334 C337 C339 -144.9(8) . . . . ?
C333 C334 C337 C340 -74.3(11) . . . . ?
C335 C334 C337 C340 103.0(11) . . . . ?
C335 C336 C341 C343 80.3(7) . . . . ?
C331 C336 C341 C343 -98.1(7) . . . . ?
Ti16 O32 C342 C343 -57.5(13) . . . . ?
Ti16 O32 C342 C347 122.5(10) . . . . ?
O32 C342 C343 C344 -176.8(6) . . . . ?
C347 C342 C343 C344 3.2(9) . . . . ?
O32 C342 C343 C341 7.2(9) . . . . ?
C347 C342 C343 C341 -172.7(6) . . . . ?
C336 C341 C343 C344 -94.5(7) . . . . ?
C336 C341 C343 C342 81.3(7) . . . . ?
C342 C343 C344 C345 -1.2(10) . . . . ?
C341 C343 C344 C345 174.7(6) . . . . ?
C343 C344 C345 C346 -2.0(10) . . . . ?
C343 C344 C345 C348 -179.5(6) . . . . ?
C344 C345 C346 C347 3.4(10) . . . . ?
C348 C345 C346 C347 -179.2(6) . . . . ?
C345 C346 C347 C342 -1.5(10) . . . . ?
C345 C346 C347 C352 -178.2(6) . . . . ?
O32 C342 C347 C346 178.1(5) . . . . ?
C343 C342 C347 C346 -2.0(9) . . . . ?
O32 C342 C347 C352 -5.3(9) . . . . ?
C343 C342 C347 C352 174.7(6) . . . . ?
C344 C345 C348 C349 -173.8(7) . . . . ?
C346 C345 C348 C349 8.9(10) . . . . ?
C344 C345 C348 C350 63.1(8) . . . . ?
C346 C345 C348 C350 -114.2(7) . . . . ?
C344 C345 C348 C351 -56.4(9) . . . . ?
C346 C345 C348 C351 126.4(7) . . . . ?
C267 C266 C352 C347 87.1(8) . . . . ?
C265 C266 C352 C347 -93.1(8) . . . . ?
C346 C347 C352 C266 -66.7(8) . . . . ?
C342 C347 C352 C266 116.7(7) . . . . ?
Na1 N9 C369 C370 39(3) . . . . ?
