#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:47:36 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705100.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_7705100
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_compound_source        acetonitrile
_chemical_formula_moiety
'C176 H208 Ca F20 O16 Ti8 2-, (Na +)2, 9(C2 H3 N)'
_chemical_formula_sum            'C194 H235 Ca F20 N9 Na2 O16 Ti8'
_chemical_formula_weight         3798.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 100.267(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4034(4)
_cell_length_b                   22.4883(3)
_cell_length_c                   37.6555(7)
_cell_measurement_reflns_used    17106
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.40
_cell_measurement_theta_min      2.35
_cell_volume                     19500.9(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_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    'Varimax focusing mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            176468
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         2.746
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.585
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             7952
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2275
_refine_ls_number_reflns         35581
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.0839
_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)+(0.1390P)²+2.1367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16907
_reflns_number_total             35581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02130j2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7705091--7705102.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705100
_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   0.534
_shelx_estimated_absorpt_t_max   0.932
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.60482(6) 0.62566(5) 0.64185(4) 0.0683(4) Uani 1 1 d . . . . .
Ti2 Ti 0.63000(6) 0.79842(5) 0.64447(4) 0.0683(4) Uani 1 1 d . . . . .
Ti3 Ti 0.76803(5) 0.77492(4) 0.59819(3) 0.0531(3) Uani 1 1 d . . . . .
Ti4 Ti 0.74536(5) 0.60149(4) 0.59989(3) 0.0555(3) Uani 1 1 d . . . . .
Ti5 Ti 0.83318(6) 0.58784(5) 0.52236(3) 0.0596(3) Uani 1 1 d . . . . .
Ti6 Ti 0.85341(5) 0.75515(5) 0.51974(3) 0.0575(3) Uani 1 1 d . . . . .
Ti7 Ti 0.68787(5) 0.78388(5) 0.49835(3) 0.0579(3) Uani 1 1 d . . . . .
Ti8 Ti 0.66642(6) 0.60675(5) 0.49734(3) 0.0623(3) Uani 1 1 d . . . . .
F1 F 0.6552(2) 0.65063(18) 0.68852(11) 0.0882(12) Uani 1 1 d . . . . .
F2 F 0.57174(19) 0.61465(16) 0.59257(11) 0.0818(12) Uani 1 1 d . . . . .
F3 F 0.60944(16) 0.71277(14) 0.63037(10) 0.0639(9) Uani 1 1 d . . . . .
F4 F 0.68056(16) 0.62559(14) 0.62273(10) 0.0664(10) Uani 1 1 d . . . . .
F5 F 0.67740(18) 0.76348(17) 0.68677(10) 0.0767(11) Uani 1 1 d . . . . .
F6 F 0.59308(18) 0.81545(16) 0.59664(12) 0.0834(12) Uani 1 1 d . . . . .
F7 F 0.69835(15) 0.77688(14) 0.62041(9) 0.0607(9) Uani 1 1 d . . . . .
F8 F 0.74836(15) 0.68878(13) 0.58997(9) 0.0560(8) Uani 1 1 d . . . . .
F9 F 0.82415(15) 0.76475(13) 0.56694(9) 0.0571(9) Uani 1 1 d . . . . .
F10 F 0.71024(15) 0.78405(13) 0.55240(9) 0.0554(8) Uani 1 1 d . . . . .
F11 F 0.80102(16) 0.59061(13) 0.56870(9) 0.0616(9) Uani 1 1 d . . . . .
F12 F 0.68750(15) 0.60295(13) 0.55255(9) 0.0605(9) Uani 1 1 d . . . . .
F13 F 0.85342(18) 0.59528(15) 0.47785(10) 0.0769(11) Uani 1 1 d . . . . .
F14 F 0.82216(16) 0.67432(14) 0.52328(9) 0.0661(10) Uani 1 1 d . . . . .
F15 F 0.74909(16) 0.59272(13) 0.49914(9) 0.0638(10) Uani 1 1 d . . . . .
F16 F 0.86829(17) 0.73655(15) 0.47499(10) 0.0714(10) Uani 1 1 d . . . . .
F17 F 0.77129(16) 0.77202(13) 0.49862(9) 0.0602(9) Uani 1 1 d . . . . .
F18 F 0.61167(16) 0.78444(15) 0.50594(10) 0.0675(10) Uani 1 1 d . . . . .
F19 F 0.68612(16) 0.69370(13) 0.50667(9) 0.0615(9) Uani 1 1 d . . . . .
F20 F 0.59243(16) 0.62666(14) 0.50475(10) 0.0716(10) Uani 1 1 d . . . . .
Ca1 Ca 0.61868(7) 0.70770(6) 0.56081(4) 0.0754(4) Uani 1 1 d . . . . .
Na1 Na 0.7096(3) 0.5423(3) 0.7120(2) 0.234(3) Uani 1 1 d . . . . .
Na2 Na 0.4953(4) 0.7218(6) 0.5436(4) 0.339(6) Uani 1 1 d . . . . .
O1 O 0.6139(2) 0.54769(18) 0.65366(12) 0.0694(12) Uani 1 1 d . . . . .
O2 O 0.5376(2) 0.6367(2) 0.65621(14) 0.0799(14) Uani 1 1 d . . . . .
O3 O 0.5659(2) 0.8044(2) 0.66375(14) 0.0799(14) Uani 1 1 d . . . . .
O4 O 0.65768(19) 0.87409(17) 0.65349(12) 0.0636(11) Uani 1 1 d . . . . .
O5 O 0.77779(18) 0.85333(16) 0.60056(11) 0.0566(10) Uani 1 1 d . . . . .
O6 O 0.81573(19) 0.76010(16) 0.63901(11) 0.0581(11) Uani 1 1 d . . . . .
O7 O 0.79987(19) 0.61138(16) 0.63933(11) 0.0593(11) Uani 1 1 d . . . . .
O8 O 0.73226(18) 0.52480(16) 0.60679(11) 0.0584(11) Uani 1 1 d . . . . .
C1 C 0.5762(3) 0.4998(3) 0.65309(19) 0.0637(18) Uani 1 1 d . . . . .
C2 C 0.5811(3) 0.4548(3) 0.6284(2) 0.0664(18) Uani 1 1 d . . . . .
C3 C 0.5459(3) 0.4047(3) 0.6285(2) 0.074(2) Uani 1 1 d . . . . .
H3 H 0.548709 0.373706 0.611771 0.089 Uiso 1 1 calc R U . . .
C4 C 0.5070(3) 0.3984(3) 0.6521(2) 0.072(2) Uani 1 1 d . . . . .
C5 C 0.5038(3) 0.4454(3) 0.6757(2) 0.074(2) Uani 1 1 d . . . . .
H5 H 0.477108 0.442375 0.691894 0.089 Uiso 1 1 calc R U . . .
C6 C 0.5376(3) 0.4971(3) 0.6769(2) 0.0654(18) Uani 1 1 d . . . . .
C7 C 0.4765(4) 0.3380(3) 0.6539(3) 0.085(2) Uani 1 1 d . . . . .
C8 C 0.4543(4) 0.3119(3) 0.6153(3) 0.103(3) Uani 1 1 d . . . . .
H8A H 0.434921 0.273787 0.617445 0.155 Uiso 1 1 calc R U . . .
H8B H 0.487359 0.305873 0.602991 0.155 Uiso 1 1 calc R U . . .
H8C H 0.426835 0.339770 0.601418 0.155 Uiso 1 1 calc R U . . .
C9 C 0.5217(4) 0.2939(3) 0.6721(3) 0.107(3) Uani 1 1 d . . . . .
H9A H 0.536352 0.306854 0.696943 0.160 Uiso 1 1 calc R U . . .
H9B H 0.553889 0.292058 0.658722 0.160 Uiso 1 1 calc R U . . .
H9C H 0.503979 0.254496 0.672464 0.160 Uiso 1 1 calc R U . . .
C10 C 0.4251(4) 0.3421(3) 0.6719(3) 0.100(3) Uani 1 1 d . . . . .
H10A H 0.437655 0.352846 0.697290 0.149 Uiso 1 1 calc R U . . .
H10B H 0.405159 0.303618 0.670304 0.149 Uiso 1 1 calc R U . . .
H10C H 0.398496 0.372570 0.659878 0.149 Uiso 1 1 calc R U . . .
C11 C 0.5362(3) 0.5434(3) 0.70611(19) 0.0713(19) Uani 1 1 d . . . . .
H11A H 0.531487 0.522005 0.728387 0.086 Uiso 1 1 calc R U . . .
H11B H 0.574771 0.562808 0.711006 0.086 Uiso 1 1 calc R U . . .
C12 C 0.4948(3) 0.6389(3) 0.67596(19) 0.0660(18) Uani 1 1 d . . . . .
C13 C 0.4907(3) 0.5922(3) 0.69992(19) 0.0648(18) Uani 1 1 d . . . . .
C14 C 0.4478(3) 0.5959(3) 0.72092(19) 0.0673(19) Uani 1 1 d . . . . .
H14 H 0.444288 0.564386 0.737200 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4095(3) 0.6438(3) 0.71918(19) 0.0647(18) Uani 1 1 d . . . . .
C16 C 0.4149(3) 0.6882(3) 0.69401(18) 0.0638(18) Uani 1 1 d . . . . .
H16 H 0.388520 0.720683 0.691770 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4566(3) 0.6874(3) 0.67223(19) 0.0619(17) Uani 1 1 d . . . . .
C18 C 0.3671(3) 0.6536(3) 0.74487(19) 0.0672(19) Uani 1 1 d . . . . .
C19 C 0.3075(3) 0.6728(3) 0.7251(2) 0.080(2) Uani 1 1 d . . . . .
H19A H 0.290773 0.641337 0.708469 0.119 Uiso 1 1 calc R U . . .
H19B H 0.311222 0.709337 0.711492 0.119 Uiso 1 1 calc R U . . .
H19C H 0.281996 0.680242 0.742675 0.119 Uiso 1 1 calc R U . . .
C20 C 0.3593(4) 0.5983(3) 0.7674(2) 0.081(2) Uani 1 1 d . . . . .
H20A H 0.328478 0.605616 0.781409 0.122 Uiso 1 1 calc R U . . .
H20B H 0.395765 0.589858 0.783938 0.122 Uiso 1 1 calc R U . . .
H20C H 0.348813 0.564268 0.751385 0.122 Uiso 1 1 calc R U . . .
C21 C 0.3929(4) 0.7033(3) 0.7711(2) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.367743 0.709984 0.788869 0.118 Uiso 1 1 calc R U . . .
H21B H 0.395775 0.740085 0.757490 0.118 Uiso 1 1 calc R U . . .
H21C H 0.431690 0.691565 0.783472 0.118 Uiso 1 1 calc R U . . .
C22 C 0.4613(3) 0.7382(2) 0.64604(17) 0.0606(17) Uani 1 1 d . . . . .
H22A H 0.426943 0.737217 0.626440 0.073 Uiso 1 1 calc R U . . .
H22B H 0.496145 0.731743 0.634979 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5180(3) 0.8289(3) 0.67273(18) 0.0594(16) Uani 1 1 d . . . . .
C24 C 0.4654(3) 0.7996(3) 0.66366(17) 0.0595(17) Uani 1 1 d . . . . .
C25 C 0.4161(3) 0.8268(3) 0.67181(17) 0.0606(17) Uani 1 1 d . . . . .
H25 H 0.379514 0.808264 0.664329 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4184(3) 0.8806(3) 0.69060(18) 0.0599(17) Uani 1 1 d . . . . .
C27 C 0.4728(3) 0.9075(3) 0.70011(18) 0.0638(18) Uani 1 1 d . . . . .
H27 H 0.475841 0.943666 0.713395 0.077 Uiso 1 1 calc R U . . .
C28 C 0.5225(3) 0.8833(3) 0.69076(19) 0.0645(18) Uani 1 1 d . . . . .
C29 C 0.3650(3) 0.9103(3) 0.7019(2) 0.074(2) Uani 1 1 d . . . . .
C30 C 0.3098(3) 0.8734(3) 0.6902(2) 0.076(2) Uani 1 1 d . . . . .
H30A H 0.276826 0.893528 0.697792 0.114 Uiso 1 1 calc R U . . .
H30B H 0.314891 0.833999 0.701387 0.114 Uiso 1 1 calc R U . . .
H30C H 0.302363 0.869192 0.663864 0.114 Uiso 1 1 calc R U . . .
C31 C 0.3760(4) 0.9166(4) 0.7438(2) 0.087(2) Uani 1 1 d . . . . .
H31A H 0.412845 0.937251 0.751903 0.131 Uiso 1 1 calc R U . . .
H31B H 0.377611 0.877000 0.754867 0.131 Uiso 1 1 calc R U . . .
H31C H 0.344274 0.939440 0.751083 0.131 Uiso 1 1 calc R U . . .
C32 C 0.3567(4) 0.9723(3) 0.6851(3) 0.100(3) Uani 1 1 d . . . . .
H32A H 0.352286 0.969052 0.658792 0.150 Uiso 1 1 calc R U . . .
H32B H 0.390664 0.996955 0.694310 0.150 Uiso 1 1 calc R U . . .
H32C H 0.321869 0.990685 0.691384 0.150 Uiso 1 1 calc R U . . .
C33 C 0.5799(3) 0.9156(3) 0.69958(19) 0.0659(18) Uani 1 1 d . . . . .
H33A H 0.578779 0.943357 0.719853 0.079 Uiso 1 1 calc R U . . .
H33B H 0.611241 0.886400 0.707427 0.079 Uiso 1 1 calc R U . . .
C34 C 0.6322(3) 0.9290(3) 0.64668(19) 0.0636(18) Uani 1 1 d . . . . .
C35 C 0.5932(3) 0.9499(3) 0.66759(19) 0.0646(18) Uani 1 1 d . . . . .
C36 C 0.5671(3) 1.0047(3) 0.6582(2) 0.0711(19) Uani 1 1 d . . . . .
H36 H 0.540227 1.019614 0.672217 0.085 Uiso 1 1 calc R U . . .
C37 C 0.5783(3) 1.0386(3) 0.6295(2) 0.0685(19) Uani 1 1 d . . . . .
C38 C 0.6202(3) 1.0173(3) 0.6105(2) 0.0677(18) Uani 1 1 d . . . . .
H38 H 0.630116 1.040534 0.591388 0.081 Uiso 1 1 calc R U . . .
C39 C 0.6474(3) 0.9632(3) 0.61880(19) 0.0624(17) Uani 1 1 d . . . . .
C40 C 0.5485(3) 1.0994(3) 0.6187(2) 0.076(2) Uani 1 1 d . . . . .
C41 C 0.5020(3) 1.1139(3) 0.6420(2) 0.087(2) Uani 1 1 d . . . . .
H41A H 0.482499 1.151257 0.633755 0.130 Uiso 1 1 calc R U . . .
H41B H 0.520724 1.117884 0.667358 0.130 Uiso 1 1 calc R U . . .
H41C H 0.473355 1.081696 0.639751 0.130 Uiso 1 1 calc R U . . .
C42 C 0.5946(4) 1.1495(3) 0.6245(2) 0.090(2) Uani 1 1 d . . . . .
H42A H 0.623273 1.142493 0.608964 0.135 Uiso 1 1 calc R U . . .
H42B H 0.614001 1.149751 0.649833 0.135 Uiso 1 1 calc R U . . .
H42C H 0.575588 1.187942 0.618483 0.135 Uiso 1 1 calc R U . . .
C43 C 0.5206(4) 1.0977(4) 0.5789(2) 0.096(3) Uani 1 1 d . . . . .
H43A H 0.550669 1.090910 0.564221 0.144 Uiso 1 1 calc R U . . .
H43B H 0.501158 1.135630 0.572005 0.144 Uiso 1 1 calc R U . . .
H43C H 0.492102 1.065357 0.574775 0.144 Uiso 1 1 calc R U . . .
C44 C 0.6942(3) 0.9428(3) 0.59881(18) 0.0624(18) Uani 1 1 d . . . . .
H44A H 0.687049 0.900731 0.591524 0.075 Uiso 1 1 calc R U . . .
H44B H 0.692332 0.966792 0.576608 0.075 Uiso 1 1 calc R U . . .
C45 C 0.7955(3) 0.9027(2) 0.62161(16) 0.0543(16) Uani 1 1 d . . . . .
C46 C 0.7530(3) 0.9482(2) 0.62109(17) 0.0554(16) Uani 1 1 d . . . . .
C47 C 0.7712(3) 0.9974(3) 0.64245(18) 0.0602(17) Uani 1 1 d . . . . .
H47 H 0.743727 1.028183 0.643579 0.072 Uiso 1 1 calc R U . . .
C48 C 0.8266(3) 1.0047(2) 0.66216(17) 0.0575(16) Uani 1 1 d . . . . .
C49 C 0.8659(3) 0.9586(2) 0.66108(17) 0.0556(16) Uani 1 1 d . . . . .
H49 H 0.904087 0.962626 0.674539 0.067 Uiso 1 1 calc R U . . .
C50 C 0.8518(3) 0.9066(2) 0.64115(16) 0.0528(15) Uani 1 1 d . . . . .
C51 C 0.8408(3) 1.0607(3) 0.6851(2) 0.0689(19) Uani 1 1 d . . . . .
C52 C 0.8297(4) 1.1162(3) 0.6605(2) 0.090(3) Uani 1 1 d . . . . .
H52A H 0.852354 1.112887 0.641020 0.135 Uiso 1 1 calc R U . . .
H52B H 0.841578 1.152007 0.674711 0.135 Uiso 1 1 calc R U . . .
H52C H 0.788335 1.118706 0.650093 0.135 Uiso 1 1 calc R U . . .
C53 C 0.8025(4) 1.0634(4) 0.7137(2) 0.103(3) Uani 1 1 d . . . . .
H53A H 0.761640 1.062599 0.701986 0.155 Uiso 1 1 calc R U . . .
H53B H 0.810509 1.100167 0.727639 0.155 Uiso 1 1 calc R U . . .
H53C H 0.810793 1.029097 0.729843 0.155 Uiso 1 1 calc R U . . .
C54 C 0.9053(4) 1.0627(3) 0.7034(2) 0.086(2) Uani 1 1 d . . . . .
H54A H 0.913554 1.029498 0.720480 0.130 Uiso 1 1 calc R U . . .
H54B H 0.913406 1.100341 0.716439 0.130 Uiso 1 1 calc R U . . .
H54C H 0.929923 1.059340 0.685033 0.130 Uiso 1 1 calc R U . . .
C55 C 0.8963(3) 0.8571(3) 0.64106(17) 0.0584(16) Uani 1 1 d . . . . .
H55A H 0.887598 0.835567 0.617794 0.070 Uiso 1 1 calc R U . . .
H55B H 0.935415 0.874972 0.643002 0.070 Uiso 1 1 calc R U . . .
C56 C 0.8547(3) 0.7686(2) 0.66992(17) 0.0555(16) Uani 1 1 d . . . . .
C57 C 0.8968(3) 0.8132(3) 0.67170(17) 0.0546(16) Uani 1 1 d . . . . .
C58 C 0.9382(3) 0.8180(3) 0.70287(19) 0.0652(18) Uani 1 1 d . . . . .
H58 H 0.967213 0.847870 0.704180 0.078 Uiso 1 1 calc R U . . .
C59 C 0.9385(3) 0.7797(3) 0.73289(19) 0.0672(19) Uani 1 1 d . . . . .
C60 C 0.8946(3) 0.7375(3) 0.72981(18) 0.0648(18) Uani 1 1 d . . . . .
H60 H 0.893653 0.711400 0.749531 0.078 Uiso 1 1 calc R U . . .
C61 C 0.8524(3) 0.7318(2) 0.69963(17) 0.0554(16) Uani 1 1 d . . . . .
C62 C 0.9848(4) 0.7811(3) 0.7672(2) 0.082(2) Uani 1 1 d . . . . .
C63 C 1.0261(4) 0.8337(3) 0.7679(2) 0.094(3) Uani 1 1 d . . . . .
H63A H 1.048216 0.829568 0.748262 0.141 Uiso 1 1 calc R U . . .
H63B H 1.052837 0.834566 0.791074 0.141 Uiso 1 1 calc R U . . .
H63C H 1.003649 0.870714 0.764762 0.141 Uiso 1 1 calc R U . . .
C64 C 0.9541(5) 0.7851(4) 0.8005(2) 0.110(3) Uani 1 1 d . . . . .
H64A H 0.927066 0.818732 0.797463 0.165 Uiso 1 1 calc R U . . .
H64B H 0.983261 0.790878 0.822354 0.165 Uiso 1 1 calc R U . . .
H64C H 0.932705 0.748204 0.802584 0.165 Uiso 1 1 calc R U . . .
C65 C 1.0207(4) 0.7234(3) 0.7697(2) 0.102(3) Uani 1 1 d . . . . .
H65A H 0.995090 0.689120 0.770387 0.153 Uiso 1 1 calc R U . . .
H65B H 1.050359 0.724060 0.791620 0.153 Uiso 1 1 calc R U . . .
H65C H 1.039638 0.720212 0.748504 0.153 Uiso 1 1 calc R U . . .
C66 C 0.8022(3) 0.6885(3) 0.69903(17) 0.0587(16) Uani 1 1 d . . . . .
H66A H 0.781220 0.698476 0.718865 0.070 Uiso 1 1 calc R U . . .
H66B H 0.774683 0.692886 0.675947 0.070 Uiso 1 1 calc R U . . .
C67 C 0.8225(3) 0.5889(3) 0.67280(17) 0.0564(16) Uani 1 1 d . . . . .
C68 C 0.8225(3) 0.6255(3) 0.70307(17) 0.0572(16) Uani 1 1 d . . . . .
C69 C 0.8413(3) 0.6014(3) 0.73702(18) 0.0632(17) Uani 1 1 d . . . . .
H69 H 0.839733 0.625299 0.757608 0.076 Uiso 1 1 calc R U . . .
C70 C 0.8627(3) 0.5432(3) 0.74232(18) 0.0665(18) Uani 1 1 d . . . . .
C71 C 0.8641(3) 0.5107(3) 0.71155(19) 0.0653(18) Uani 1 1 d . . . . .
H71 H 0.879328 0.471534 0.714327 0.078 Uiso 1 1 calc R U . . .
C72 C 0.8448(3) 0.5313(2) 0.67670(18) 0.0594(17) Uani 1 1 d . . . . .
C73 C 0.8799(3) 0.5175(3) 0.7801(2) 0.085(2) Uani 1 1 d D U . . .
C74 C 0.9378(7) 0.4828(9) 0.7860(7) 0.086(5) Uani 0.60(3) 1 d D U P A 1
H74A H 0.946111 0.467663 0.810821 0.128 Uiso 0.60(3) 1 calc R U P A 1
H74B H 0.934780 0.449458 0.769069 0.128 Uiso 0.60(3) 1 calc R U P A 1
H74C H 0.969236 0.509353 0.781978 0.128 Uiso 0.60(3) 1 calc R U P A 1
C75 C 0.8792(13) 0.5612(9) 0.8115(4) 0.119(6) Uani 0.60(3) 1 d D U P A 1
H75A H 0.890964 0.540387 0.834502 0.178 Uiso 0.60(3) 1 calc R U P A 1
H75B H 0.906349 0.593899 0.809818 0.178 Uiso 0.60(3) 1 calc R U P A 1
H75C H 0.839971 0.577246 0.810169 0.178 Uiso 0.60(3) 1 calc R U P A 1
C76 C 0.8291(8) 0.4732(11) 0.7846(6) 0.103(5) Uani 0.60(3) 1 d D U P A 1
H76A H 0.837449 0.454851 0.808575 0.155 Uiso 0.60(3) 1 calc R U P A 1
H76B H 0.792417 0.495138 0.781932 0.155 Uiso 0.60(3) 1 calc R U P A 1
H76C H 0.826041 0.442189 0.766076 0.155 Uiso 0.60(3) 1 calc R U P A 1
C74X C 0.9257(11) 0.4680(12) 0.7779(10) 0.072(7) Uani 0.40(3) 1 d D U P A 2
H74D H 0.957380 0.484252 0.767005 0.108 Uiso 0.40(3) 1 calc R U P A 2
H74E H 0.941282 0.453405 0.802234 0.108 Uiso 0.40(3) 1 calc R U P A 2
H74F H 0.907249 0.435044 0.763069 0.108 Uiso 0.40(3) 1 calc R U P A 2
C75X C 0.9150(18) 0.5682(8) 0.8026(8) 0.115(9) Uani 0.40(3) 1 d D U P A 2
H75D H 0.947815 0.579770 0.791162 0.172 Uiso 0.40(3) 1 calc R U P A 2
H75E H 0.889624 0.602654 0.803504 0.172 Uiso 0.40(3) 1 calc R U P A 2
H75F H 0.929473 0.554033 0.827132 0.172 Uiso 0.40(3) 1 calc R U P A 2
C76X C 0.8286(12) 0.4979(16) 0.7965(10) 0.109(7) Uani 0.40(3) 1 d D U P A 2
H76D H 0.842399 0.481827 0.820734 0.163 Uiso 0.40(3) 1 calc R U P A 2
H76E H 0.803135 0.532002 0.798172 0.163 Uiso 0.40(3) 1 calc R U P A 2
H76F H 0.806946 0.467093 0.781329 0.163 Uiso 0.40(3) 1 calc R U P A 2
C77 C 0.8442(3) 0.4906(3) 0.64478(18) 0.0622(17) Uani 1 1 d . . . . .
H77A H 0.879588 0.465675 0.648439 0.075 Uiso 1 1 calc R U . . .
H77B H 0.843117 0.514294 0.622509 0.075 Uiso 1 1 calc R U . . .
C78 C 0.7361(3) 0.4706(2) 0.62396(16) 0.0555(16) Uani 1 1 d . . . . .
C79 C 0.7904(3) 0.4515(2) 0.64136(17) 0.0529(15) Uani 1 1 d . . . . .
C80 C 0.7944(3) 0.3958(3) 0.65892(17) 0.0592(16) Uani 1 1 d . . . . .
H80 H 0.831419 0.381170 0.669868 0.071 Uiso 1 1 calc R U . . .
C81 C 0.7451(3) 0.3619(2) 0.66052(17) 0.0567(16) Uani 1 1 d . . . . .
C82 C 0.6922(3) 0.3831(3) 0.64283(18) 0.0607(17) Uani 1 1 d . . . . .
H82 H 0.658523 0.359902 0.643559 0.073 Uiso 1 1 calc R U . . .
C83 C 0.6857(3) 0.4367(3) 0.62398(17) 0.0566(16) Uani 1 1 d . . . . .
C84 C 0.7486(3) 0.3056(3) 0.68337(19) 0.0662(19) Uani 1 1 d . . . . .
C85 C 0.7161(3) 0.2535(3) 0.66173(19) 0.074(2) Uani 1 1 d . . . . .
H85A H 0.675075 0.263964 0.654355 0.112 Uiso 1 1 calc R U . . .
H85B H 0.719453 0.217808 0.676873 0.112 Uiso 1 1 calc R U . . .
H85C H 0.733274 0.245818 0.640261 0.112 Uiso 1 1 calc R U . . .
C86 C 0.8117(3) 0.2856(3) 0.6979(2) 0.081(2) Uani 1 1 d . . . . .
H86A H 0.832077 0.279158 0.677633 0.121 Uiso 1 1 calc R U . . .
H86B H 0.811264 0.248530 0.711516 0.121 Uiso 1 1 calc R U . . .
H86C H 0.831787 0.316519 0.713772 0.121 Uiso 1 1 calc R U . . .
C87 C 0.7192(4) 0.3195(3) 0.7156(2) 0.080(2) Uani 1 1 d . . . . .
H87A H 0.738365 0.353618 0.728810 0.120 Uiso 1 1 calc R U . . .
H87B H 0.722172 0.284839 0.731590 0.120 Uiso 1 1 calc R U . . .
H87C H 0.678177 0.328822 0.706909 0.120 Uiso 1 1 calc R U . . .
C88 C 0.6268(3) 0.4574(3) 0.60510(19) 0.0664(19) Uani 1 1 d . . . . .
H88A H 0.630124 0.498823 0.596836 0.080 Uiso 1 1 calc R U . . .
H88B H 0.614412 0.432367 0.583460 0.080 Uiso 1 1 calc R U . . .
O9 O 0.8287(2) 0.50851(17) 0.52342(12) 0.0658(12) Uani 1 1 d . . . . .
O10 O 0.9050(2) 0.59540(17) 0.54907(12) 0.0620(11) Uani 1 1 d . . . . .
O11 O 0.9214(2) 0.73308(17) 0.54634(12) 0.0612(11) Uani 1 1 d . . . . .
O12 O 0.86885(19) 0.83282(17) 0.51867(12) 0.0613(11) Uani 1 1 d . . . . .
O13 O 0.69826(19) 0.86399(17) 0.49785(11) 0.0586(11) Uani 1 1 d . . . . .
O14 O 0.6737(2) 0.77338(17) 0.45081(12) 0.0663(12) Uani 1 1 d . . . . .
O15 O 0.6572(2) 0.61911(17) 0.44956(12) 0.0682(12) Uani 1 1 d . . . . .
O16 O 0.6537(2) 0.52608(17) 0.49539(12) 0.0666(12) Uani 1 1 d . . . . .
C89 C 0.8396(3) 0.4542(3) 0.53946(18) 0.0629(18) Uani 1 1 d . . . . .
C90 C 0.7927(3) 0.4194(3) 0.54610(17) 0.0617(17) Uani 1 1 d . . . . .
C91 C 0.8058(4) 0.3636(3) 0.56050(17) 0.0665(19) Uani 1 1 d . . . . .
H91 H 0.775089 0.339972 0.566251 0.080 Uiso 1 1 calc R U . . .
C92 C 0.8620(4) 0.3402(3) 0.56706(18) 0.069(2) Uani 1 1 d . . . . .
C93 C 0.9068(4) 0.3775(3) 0.56135(18) 0.0691(19) Uani 1 1 d . . . . .
H93 H 0.945582 0.363409 0.567026 0.083 Uiso 1 1 calc R U . . .
C94 C 0.8969(3) 0.4346(3) 0.54767(18) 0.0629(18) Uani 1 1 d . . . . .
C95 C 0.8760(4) 0.2765(3) 0.5804(2) 0.083(2) Uani 1 1 d . . . . .
C96 C 0.8208(5) 0.2446(4) 0.5865(4) 0.151(5) Uani 1 1 d . . . . .
H96A H 0.827910 0.201630 0.588258 0.227 Uiso 1 1 calc R U . . .
H96B H 0.789246 0.252737 0.566212 0.227 Uiso 1 1 calc R U . . .
H96C H 0.809759 0.258874 0.608924 0.227 Uiso 1 1 calc R U . . .
C97 C 0.8987(7) 0.2427(4) 0.5522(3) 0.188(7) Uani 1 1 d . . . . .
H97A H 0.937456 0.257532 0.550310 0.283 Uiso 1 1 calc R U . . .
H97B H 0.872620 0.247820 0.528973 0.283 Uiso 1 1 calc R U . . .
H97C H 0.901184 0.200437 0.558600 0.283 Uiso 1 1 calc R U . . .
C98 C 0.9148(6) 0.2765(4) 0.6151(3) 0.169(6) Uani 1 1 d . . . . .
H98A H 0.913915 0.237403 0.626435 0.253 Uiso 1 1 calc R U . . .
H98B H 0.902217 0.306934 0.630679 0.253 Uiso 1 1 calc R U . . .
H98C H 0.954388 0.285289 0.611535 0.253 Uiso 1 1 calc R U . . .
C99 C 0.9471(3) 0.4759(3) 0.5451(2) 0.072(2) Uani 1 1 d . . . . .
H99A H 0.981756 0.452082 0.542708 0.087 Uiso 1 1 calc R U . . .
H99B H 0.937114 0.501144 0.523388 0.087 Uiso 1 1 calc R U . . .
C100 C 0.9377(3) 0.5716(3) 0.57938(19) 0.0618(17) Uani 1 1 d . . . . .
C101 C 0.9608(3) 0.5149(3) 0.5782(2) 0.0656(18) Uani 1 1 d . . . . .
C102 C 0.9953(3) 0.4928(3) 0.6092(2) 0.073(2) Uani 1 1 d . . . . .
H102 H 1.012140 0.454469 0.608270 0.087 Uiso 1 1 calc R U . . .
C103 C 1.0065(3) 0.5242(3) 0.6417(2) 0.0714(19) Uani 1 1 d . . . . .
C104 C 0.9822(3) 0.5805(3) 0.6420(2) 0.0680(19) Uani 1 1 d . . . . .
H104 H 0.988781 0.602628 0.663788 0.082 Uiso 1 1 calc R U . . .
C105 C 0.9482(3) 0.6059(3) 0.61121(19) 0.0616(17) Uani 1 1 d . . . . .
C106 C 1.0456(3) 0.5000(3) 0.6763(2) 0.075(2) Uani 1 1 d . . . . .
C107 C 1.0664(4) 0.4375(3) 0.6713(3) 0.106(3) Uani 1 1 d . . . . .
H10D H 1.092275 0.424589 0.693399 0.158 Uiso 1 1 calc R U . . .
H10E H 1.087499 0.436591 0.651082 0.158 Uiso 1 1 calc R U . . .
H10F H 1.032959 0.410609 0.666321 0.158 Uiso 1 1 calc R U . . .
C108 C 1.0982(4) 0.5408(4) 0.6853(3) 0.102(3) Uani 1 1 d . . . . .
H10G H 1.085370 0.580666 0.690870 0.154 Uiso 1 1 calc R U . . .
H10H H 1.118161 0.542890 0.664584 0.154 Uiso 1 1 calc R U . . .
H10I H 1.124801 0.525052 0.706261 0.154 Uiso 1 1 calc R U . . .
C109 C 1.0115(4) 0.4988(4) 0.7071(2) 0.111(3) Uani 1 1 d . . . . .
H10J H 0.979836 0.469934 0.701689 0.166 Uiso 1 1 calc R U . . .
H10K H 0.995434 0.538408 0.709971 0.166 Uiso 1 1 calc R U . . .
H10L H 1.037363 0.487420 0.729496 0.166 Uiso 1 1 calc R U . . .
C110 C 0.9262(3) 0.6685(2) 0.61227(18) 0.0591(17) Uani 1 1 d . . . . .
H11C H 0.914794 0.675727 0.635989 0.071 Uiso 1 1 calc R U . . .
H11D H 0.891140 0.673276 0.593441 0.071 Uiso 1 1 calc R U . . .
C111 C 0.9652(3) 0.7462(2) 0.57420(18) 0.0546(16) Uani 1 1 d . . . . .
C112 C 0.9712(3) 0.7146(3) 0.60628(18) 0.0569(16) Uani 1 1 d . . . . .
C113 C 1.0180(3) 0.7263(3) 0.63287(19) 0.0641(18) Uani 1 1 d . . . . .
H113 H 1.020984 0.705891 0.655224 0.077 Uiso 1 1 calc R U . . .
C114 C 1.0615(3) 0.7667(3) 0.6286(2) 0.0696(19) Uani 1 1 d . . . . .
C115 C 1.0528(3) 0.7992(3) 0.5970(2) 0.0653(18) Uani 1 1 d . . . . .
H115 H 1.080623 0.828610 0.593866 0.078 Uiso 1 1 calc R U . . .
C116 C 1.0054(3) 0.7910(3) 0.56945(19) 0.0601(17) Uani 1 1 d . . . . .
C117 C 1.1159(4) 0.7767(3) 0.6575(2) 0.084(2) Uani 1 1 d D U . . .
C118 C 1.1178(7) 0.7356(6) 0.6902(3) 0.107(4) Uani 0.711(10) 1 d D U P B 1
H11E H 1.082102 0.740400 0.700115 0.160 Uiso 0.711(10) 1 calc R U P B 1
H11F H 1.121269 0.694192 0.682754 0.160 Uiso 0.711(10) 1 calc R U P B 1
H11G H 1.151367 0.745947 0.708717 0.160 Uiso 0.711(10) 1 calc R U P B 1
C119 C 1.1691(5) 0.7718(6) 0.6409(3) 0.094(3) Uani 0.711(10) 1 d D U P B 1
H11H H 1.165798 0.798751 0.620153 0.141 Uiso 0.711(10) 1 calc R U P B 1
H11I H 1.203323 0.782571 0.658751 0.141 Uiso 0.711(10) 1 calc R U P B 1
H11J H 1.173224 0.730816 0.632788 0.141 Uiso 0.711(10) 1 calc R U P B 1
C120 C 1.1131(6) 0.8417(5) 0.6720(3) 0.100(4) Uani 0.711(10) 1 d D U P B 1
H12A H 1.078460 0.846181 0.683097 0.150 Uiso 0.711(10) 1 calc R U P B 1
H12B H 1.147856 0.849754 0.690075 0.150 Uiso 0.711(10) 1 calc R U P B 1
H12C H 1.111144 0.869868 0.651981 0.150 Uiso 0.711(10) 1 calc R U P B 1
C18X C 1.1451(12) 0.7146(8) 0.6656(9) 0.092(7) Uani 0.289(10) 1 d D U P B 2
H18A H 1.117821 0.687502 0.674382 0.138 Uiso 0.289(10) 1 calc R U P B 2
H18B H 1.155603 0.698385 0.643496 0.138 Uiso 0.289(10) 1 calc R U P B 2
H18C H 1.180062 0.718806 0.684070 0.138 Uiso 0.289(10) 1 calc R U P B 2
C19X C 1.1585(11) 0.8170(11) 0.6442(8) 0.092(7) Uani 0.289(10) 1 d D U P B 2
H19D H 1.168365 0.800724 0.621863 0.138 Uiso 0.289(10) 1 calc R U P B 2
H19E H 1.141260 0.856533 0.639367 0.138 Uiso 0.289(10) 1 calc R U P B 2
H19F H 1.193773 0.820055 0.662512 0.138 Uiso 0.289(10) 1 calc R U P B 2
C20X C 1.0968(12) 0.7967(13) 0.6920(6) 0.099(7) Uani 0.289(10) 1 d D U P B 2
H20D H 1.069139 0.767876 0.698677 0.149 Uiso 0.289(10) 1 calc R U P B 2
H20E H 1.130755 0.799287 0.711366 0.149 Uiso 0.289(10) 1 calc R U P B 2
H20F H 1.078242 0.835764 0.688221 0.149 Uiso 0.289(10) 1 calc R U P B 2
C121 C 0.9942(3) 0.8297(3) 0.53582(18) 0.0610(17) Uani 1 1 d . . . . .
H12D H 0.973828 0.805993 0.515243 0.073 Uiso 1 1 calc R U . . .
H12E H 1.031795 0.842860 0.529901 0.073 Uiso 1 1 calc R U . . .
C122 C 0.8974(3) 0.8829(3) 0.53342(17) 0.0585(17) Uani 1 1 d . . . . .
C123 C 0.9577(3) 0.8840(3) 0.54122(18) 0.0605(17) Uani 1 1 d . . . . .
C124 C 0.9847(3) 0.9366(3) 0.55451(17) 0.0598(17) Uani 1 1 d . . . . .
H124 H 1.025909 0.938683 0.558952 0.072 Uiso 1 1 calc R U . . .
C125 C 0.9530(3) 0.9865(3) 0.56150(17) 0.0615(17) Uani 1 1 d . . . . .
C126 C 0.8926(3) 0.9817(3) 0.55460(16) 0.0573(16) Uani 1 1 d . . . . .
H126 H 0.870217 1.014774 0.559879 0.069 Uiso 1 1 calc R U . . .
C127 C 0.8639(3) 0.9310(2) 0.54042(16) 0.0562(16) Uani 1 1 d . . . . .
C128 C 0.9827(3) 1.0450(3) 0.5746(2) 0.0709(19) Uani 1 1 d . . . . .
C129 C 1.0494(4) 1.0381(4) 0.5855(3) 0.126(4) Uani 1 1 d . . . . .
H12F H 1.058274 1.007671 0.604273 0.188 Uiso 1 1 calc R U . . .
H12G H 1.066505 1.076100 0.594659 0.188 Uiso 1 1 calc R U . . .
H12H H 1.065747 1.026142 0.564313 0.188 Uiso 1 1 calc R U . . .
C130 C 0.9718(5) 1.0902(3) 0.5437(2) 0.110(3) Uani 1 1 d . . . . .
H13A H 0.986780 1.074454 0.522901 0.165 Uiso 1 1 calc R U . . .
H13B H 0.991639 1.127552 0.551578 0.165 Uiso 1 1 calc R U . . .
H13C H 0.929988 1.097470 0.536881 0.165 Uiso 1 1 calc R U . . .
C131 C 0.9588(5) 1.0697(4) 0.6061(3) 0.122(4) Uani 1 1 d . . . . .
H13D H 0.917274 1.077936 0.598679 0.184 Uiso 1 1 calc R U . . .
H13E H 0.979222 1.106625 0.614338 0.184 Uiso 1 1 calc R U . . .
H13F H 0.964386 1.040671 0.625825 0.184 Uiso 1 1 calc R U . . .
C132 C 0.7990(3) 0.9270(3) 0.53338(17) 0.0605(17) Uani 1 1 d . . . . .
H13G H 0.787900 0.886344 0.539690 0.073 Uiso 1 1 calc R U . . .
H13H H 0.783922 0.954934 0.549819 0.073 Uiso 1 1 calc R U . . .
C133 C 0.7202(3) 0.9092(2) 0.47917(17) 0.0566(16) Uani 1 1 d . . . . .
C134 C 0.7694(3) 0.9401(2) 0.49563(17) 0.0542(16) Uani 1 1 d . . . . .
C135 C 0.7873(3) 0.9872(2) 0.47653(18) 0.0613(17) Uani 1 1 d . . . . .
H135 H 0.820672 1.008830 0.487534 0.074 Uiso 1 1 calc R U . . .
C136 C 0.7598(3) 1.0048(3) 0.44234(17) 0.0610(17) Uani 1 1 d . . . . .
C137 C 0.7122(3) 0.9713(3) 0.42705(19) 0.0646(18) Uani 1 1 d . . . . .
H137 H 0.692296 0.981803 0.403652 0.078 Uiso 1 1 calc R U . . .
C138 C 0.6920(3) 0.9229(3) 0.44431(18) 0.0576(16) Uani 1 1 d . . . . .
C139 C 0.7790(3) 1.0587(3) 0.42291(19) 0.0682(19) Uani 1 1 d . . . . .
C140 C 0.8308(4) 1.0909(3) 0.4453(2) 0.089(2) Uani 1 1 d . . . . .
H14A H 0.821129 1.102643 0.468539 0.133 Uiso 1 1 calc R U . . .
H14B H 0.840026 1.126321 0.432257 0.133 Uiso 1 1 calc R U . . .
H14C H 0.864445 1.064184 0.449319 0.133 Uiso 1 1 calc R U . . .
C141 C 0.7949(3) 1.0390(3) 0.3871(2) 0.079(2) Uani 1 1 d . . . . .
H14D H 0.826469 1.009833 0.391653 0.119 Uiso 1 1 calc R U . . .
H14E H 0.807585 1.073603 0.374647 0.119 Uiso 1 1 calc R U . . .
H14F H 0.760943 1.021007 0.371912 0.119 Uiso 1 1 calc R U . . .
C142 C 0.7276(4) 1.1032(3) 0.4159(2) 0.086(2) Uani 1 1 d . . . . .
H14G H 0.694163 1.084326 0.400716 0.129 Uiso 1 1 calc R U . . .
H14H H 0.739052 1.138544 0.403662 0.129 Uiso 1 1 calc R U . . .
H14I H 0.717020 1.114928 0.438980 0.129 Uiso 1 1 calc R U . . .
C143 C 0.6407(3) 0.8874(3) 0.42447(18) 0.0658(18) Uani 1 1 d . . . . .
H14J H 0.619825 0.868861 0.442300 0.079 Uiso 1 1 calc R U . . .
H14K H 0.613431 0.914683 0.409291 0.079 Uiso 1 1 calc R U . . .
C144 C 0.6805(3) 0.7861(3) 0.41676(18) 0.0608(17) Uani 1 1 d . . . . .
C145 C 0.6594(3) 0.8398(3) 0.40109(18) 0.0583(17) Uani 1 1 d . . . . .
C146 C 0.6610(3) 0.8486(3) 0.36491(19) 0.0688(19) Uani 1 1 d . . . . .
H146 H 0.646385 0.884694 0.353784 0.083 Uiso 1 1 calc R U . . .
C147 C 0.6832(3) 0.8064(3) 0.3445(2) 0.072(2) Uani 1 1 d . . . . .
C148 C 0.7082(3) 0.7553(3) 0.36185(19) 0.0672(18) Uani 1 1 d . . . . .
H148 H 0.726307 0.727359 0.348521 0.081 Uiso 1 1 calc R U . . .
C149 C 0.7074(3) 0.7444(3) 0.39780(19) 0.0619(17) Uani 1 1 d . . . . .
C150 C 0.6811(4) 0.8178(3) 0.3039(2) 0.083(2) Uani 1 1 d . . . . .
C151 C 0.7216(5) 0.8687(4) 0.2989(3) 0.112(3) Uani 1 1 d . . . . .
H15A H 0.712312 0.903418 0.312567 0.168 Uiso 1 1 calc R U . . .
H15B H 0.716825 0.878871 0.273271 0.168 Uiso 1 1 calc R U . . .
H15C H 0.761914 0.856657 0.307759 0.168 Uiso 1 1 calc R U . . .
C152 C 0.6980(5) 0.7638(4) 0.2849(2) 0.107(3) Uani 1 1 d . . . . .
H15D H 0.738338 0.753244 0.294783 0.161 Uiso 1 1 calc R U . . .
H15E H 0.694287 0.772288 0.259063 0.161 Uiso 1 1 calc R U . . .
H15F H 0.672461 0.730640 0.288416 0.161 Uiso 1 1 calc R U . . .
C153 C 0.6199(5) 0.8348(4) 0.2855(2) 0.113(3) Uani 1 1 d . . . . .
H15G H 0.592484 0.804298 0.290447 0.169 Uiso 1 1 calc R U . . .
H15H H 0.618586 0.837899 0.259446 0.169 Uiso 1 1 calc R U . . .
H15I H 0.609430 0.873177 0.294915 0.169 Uiso 1 1 calc R U . . .
C154 C 0.7377(3) 0.6896(3) 0.41755(19) 0.0672(18) Uani 1 1 d . . . . .
H15J H 0.779466 0.690440 0.415893 0.081 Uiso 1 1 calc R U . . .
H15K H 0.734659 0.691665 0.443406 0.081 Uiso 1 1 calc R U . . .
C155 C 0.6715(3) 0.6002(3) 0.41803(19) 0.0628(18) Uani 1 1 d . . . . .
C156 C 0.7118(3) 0.6321(3) 0.40210(19) 0.0629(18) Uani 1 1 d . . . . .
C157 C 0.7267(3) 0.6097(3) 0.3707(2) 0.073(2) Uani 1 1 d . . . . .
H157 H 0.755516 0.630121 0.360597 0.088 Uiso 1 1 calc R U . . .
C158 C 0.7019(3) 0.5589(3) 0.3532(2) 0.074(2) Uani 1 1 d . . . . .
C159 C 0.6604(4) 0.5302(3) 0.3690(2) 0.077(2) Uani 1 1 d . . . . .
H159 H 0.641268 0.496555 0.357008 0.092 Uiso 1 1 calc R U . . .
C160 C 0.6453(3) 0.5482(3) 0.4015(2) 0.0692(19) Uani 1 1 d . . . . .
C161 C 0.7185(4) 0.5372(4) 0.3181(2) 0.087(2) Uani 1 1 d . . . . .
C162 C 0.7686(5) 0.5700(4) 0.3072(3) 0.129(4) Uani 1 1 d . . . . .
H16A H 0.757839 0.611723 0.302381 0.193 Uiso 1 1 calc R U . . .
H16B H 0.778441 0.551876 0.285428 0.193 Uiso 1 1 calc R U . . .
H16C H 0.802302 0.567875 0.326826 0.193 Uiso 1 1 calc R U . . .
C163 C 0.6674(4) 0.5475(4) 0.2878(2) 0.101(3) Uani 1 1 d . . . . .
H16D H 0.634545 0.523010 0.291933 0.151 Uiso 1 1 calc R U . . .
H16E H 0.678261 0.536562 0.264745 0.151 Uiso 1 1 calc R U . . .
H16F H 0.656351 0.589548 0.287324 0.151 Uiso 1 1 calc R U . . .
C164 C 0.7339(4) 0.4712(4) 0.3209(3) 0.112(3) Uani 1 1 d . . . . .
H16G H 0.763226 0.464341 0.342533 0.167 Uiso 1 1 calc R U . . .
H16H H 0.749424 0.459003 0.299474 0.167 Uiso 1 1 calc R U . . .
H16I H 0.699023 0.448011 0.322405 0.167 Uiso 1 1 calc R U . . .
C165 C 0.6051(3) 0.5112(3) 0.4196(2) 0.075(2) Uani 1 1 d . . . . .
H16J H 0.575690 0.491550 0.401228 0.089 Uiso 1 1 calc R U . . .
H16K H 0.584711 0.536827 0.434723 0.089 Uiso 1 1 calc R U . . .
C166 C 0.6662(3) 0.4751(3) 0.4783(2) 0.0673(19) Uani 1 1 d . . . . .
C167 C 0.6412(3) 0.4642(3) 0.4433(2) 0.076(2) Uani 1 1 d . . . . .
C168 C 0.6551(4) 0.4114(3) 0.4267(2) 0.089(3) Uani 1 1 d . . . . .
H168 H 0.637992 0.404123 0.402258 0.107 Uiso 1 1 calc R U . . .
C169 C 0.6933(4) 0.3695(3) 0.4449(2) 0.081(2) Uani 1 1 d . . . . .
C170 C 0.7164(3) 0.3823(3) 0.4804(2) 0.074(2) Uani 1 1 d . . . . .
H170 H 0.742328 0.354390 0.493598 0.089 Uiso 1 1 calc R U . . .
C171 C 0.7038(3) 0.4341(3) 0.49783(18) 0.0652(18) Uani 1 1 d . . . . .
C172 C 0.7065(4) 0.3100(3) 0.4276(2) 0.086(2) Uani 1 1 d . . . . .
C173 C 0.6978(4) 0.3142(3) 0.3869(2) 0.090(2) Uani 1 1 d . . . . .
H17A H 0.656821 0.322463 0.377225 0.135 Uiso 1 1 calc R U . . .
H17B H 0.708997 0.276547 0.376999 0.135 Uiso 1 1 calc R U . . .
H17C H 0.721854 0.346431 0.380014 0.135 Uiso 1 1 calc R U . . .
C174 C 0.7698(5) 0.2923(4) 0.4408(3) 0.142(5) Uani 1 1 d . . . . .
H17D H 0.777809 0.254679 0.429432 0.213 Uiso 1 1 calc R U . . .
H17E H 0.776729 0.287390 0.467050 0.213 Uiso 1 1 calc R U . . .
H17F H 0.795418 0.323349 0.434272 0.213 Uiso 1 1 calc R U . . .
C175 C 0.6668(5) 0.2635(3) 0.4387(2) 0.109(3) Uani 1 1 d . . . . .
H17G H 0.626406 0.276965 0.432310 0.164 Uiso 1 1 calc R U . . .
H17H H 0.676558 0.257285 0.464835 0.164 Uiso 1 1 calc R U . . .
H17I H 0.671527 0.226148 0.426186 0.164 Uiso 1 1 calc R U . . .
C176 C 0.7320(3) 0.4428(3) 0.53691(18) 0.0632(18) Uani 1 1 d . . . . .
H17J H 0.732413 0.485782 0.542558 0.076 Uiso 1 1 calc R U . . .
H17K H 0.707907 0.422738 0.552446 0.076 Uiso 1 1 calc R U . . .
N1 N 0.4554(8) 0.8243(7) 0.5677(5) 0.126(6) Uani 0.475(8) 1 d D U P C 1
C177 C 0.4539(10) 0.8731(8) 0.5799(5) 0.111(6) Uani 0.475(8) 1 d D U P C 1
C178 C 0.4559(9) 0.9273(7) 0.5968(4) 0.107(7) Uani 0.475(8) 1 d D U P C 1
H17L H 0.433965 0.925298 0.616631 0.160 Uiso 0.475(8) 1 calc R U P C 1
H17M H 0.438813 0.957719 0.579451 0.160 Uiso 0.475(8) 1 calc R U P C 1
H17N H 0.496391 0.937690 0.606401 0.160 Uiso 0.475(8) 1 calc R U P C 1
N1X N 0.5663(10) 0.8816(10) 0.5365(5) 0.223(13) Uani 0.525(8) 1 d D U P C 2
C77X C 0.5747(11) 0.9259(11) 0.5191(5) 0.204(12) Uani 0.525(8) 1 d D U P C 2
C78X C 0.5780(14) 0.9856(11) 0.5057(6) 0.216(13) Uani 0.525(8) 1 d D U P C 2
H78A H 0.539849 1.004658 0.503513 0.324 Uiso 0.525(8) 1 calc R U P C 2
H78B H 0.589600 0.984347 0.481944 0.324 Uiso 0.525(8) 1 calc R U P C 2
H78C H 0.606628 1.008324 0.522466 0.324 Uiso 0.525(8) 1 calc R U P C 2
N2 N 0.4563(8) 0.6273(8) 0.5297(7) 0.313(8) Uani 1 1 d D U . . .
C179 C 0.5008(7) 0.5943(7) 0.5387(5) 0.206(6) Uani 1 1 d D U . . .
C180 C 0.5395(4) 0.5341(4) 0.5366(3) 0.122(3) Uani 1 1 d D U . . .
H18D H 0.523542 0.511733 0.514706 0.183 Uiso 1 1 calc R U . . .
H18E H 0.538249 0.509294 0.557846 0.183 Uiso 1 1 calc R U . . .
H18F H 0.579776 0.545154 0.535940 0.183 Uiso 1 1 calc R U . . .
N3 N 0.8807(6) 0.7962(6) 0.3841(4) 0.223(6) Uani 1 1 d D U . . .
C181 C 0.8537(5) 0.8233(5) 0.4016(3) 0.124(4) Uani 1 1 d D U . . .
C182 C 0.8231(4) 0.8542(3) 0.4238(2) 0.090(2) Uani 1 1 d D U . . .
H18G H 0.786956 0.833060 0.425261 0.136 Uiso 1 1 calc R U . . .
H18H H 0.813907 0.894137 0.413962 0.136 Uiso 1 1 calc R U . . .
H18I H 0.846664 0.857469 0.448010 0.136 Uiso 1 1 calc R U . . .
N4 N 0.8720(5) 0.5457(6) 0.4052(3) 0.180(5) Uani 1 1 d D U . . .
C183 C 0.8371(5) 0.5165(6) 0.4179(3) 0.132(4) Uani 1 1 d D U . . .
C184 C 0.7936(4) 0.4898(4) 0.4331(2) 0.106(3) Uani 1 1 d D U . . .
H18J H 0.765327 0.519959 0.437302 0.159 Uiso 1 1 calc R U . . .
H18K H 0.810747 0.471270 0.456087 0.159 Uiso 1 1 calc R U . . .
H18L H 0.774129 0.459404 0.416612 0.159 Uiso 1 1 calc R U . . .
N5 N 0.8257(10) 0.8257(10) 0.7741(5) 0.326(10) Uani 1 1 d D U . . .
C185 C 0.8030(11) 0.8513(12) 0.7452(5) 0.302(10) Uani 1 1 d D U . . .
C186 C 0.7677(4) 0.8595(4) 0.7107(3) 0.106(3) Uani 1 1 d D U . . .
H18M H 0.751671 0.821151 0.701473 0.160 Uiso 1 1 calc R U . . .
H18N H 0.791319 0.876151 0.694059 0.160 Uiso 1 1 calc R U . . .
H18P H 0.735956 0.886930 0.712794 0.160 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'
Ca Ca 0.3641 1.2855 '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
O2 Ti1 O1 97.6(2) . . ?
O2 Ti1 F2 95.0(2) . . ?
O1 Ti1 F2 97.09(19) . . ?
O2 Ti1 F3 90.79(18) . . ?
O1 Ti1 F3 170.37(19) . . ?
F2 Ti1 F3 86.86(16) . . ?
O2 Ti1 F1 96.2(2) . . ?
O1 Ti1 F1 91.78(19) . . ?
F2 Ti1 F1 164.65(19) . . ?
F3 Ti1 F1 82.56(16) . . ?
O2 Ti1 F4 171.52(18) . . ?
O1 Ti1 F4 90.87(17) . . ?
F2 Ti1 F4 83.27(17) . . ?
F3 Ti1 F4 80.84(14) . . ?
F1 Ti1 F4 84.09(17) . . ?
O3 Ti2 O4 98.6(2) . . ?
O3 Ti2 F6 95.6(2) . . ?
O4 Ti2 F6 94.30(19) . . ?
O3 Ti2 F5 95.5(2) . . ?
O4 Ti2 F5 95.31(19) . . ?
F6 Ti2 F5 164.06(18) . . ?
O3 Ti2 F7 170.04(18) . . ?
O4 Ti2 F7 91.35(17) . . ?
F6 Ti2 F7 83.46(17) . . ?
F5 Ti2 F7 83.63(16) . . ?
O3 Ti2 F3 90.05(18) . . ?
O4 Ti2 F3 171.31(18) . . ?
F6 Ti2 F3 84.06(15) . . ?
F5 Ti2 F3 84.53(16) . . ?
F7 Ti2 F3 79.99(14) . . ?
O6 Ti3 O5 95.04(19) . . ?
O6 Ti3 F9 96.62(18) . . ?
O5 Ti3 F9 93.04(17) . . ?
O6 Ti3 F7 94.46(18) . . ?
O5 Ti3 F7 93.74(17) . . ?
F9 Ti3 F7 166.44(16) . . ?
O6 Ti3 F8 92.53(16) . . ?
O5 Ti3 F8 172.32(18) . . ?
F9 Ti3 F8 87.34(14) . . ?
F7 Ti3 F8 84.38(14) . . ?
O6 Ti3 F10 174.40(16) . . ?
O5 Ti3 F10 90.16(16) . . ?
F9 Ti3 F10 85.17(15) . . ?
F7 Ti3 F10 83.10(15) . . ?
F8 Ti3 F10 82.23(13) . . ?
O8 Ti4 O7 96.62(18) . . ?
O8 Ti4 F11 96.85(17) . . ?
O7 Ti4 F11 93.58(18) . . ?
O8 Ti4 F4 92.14(17) . . ?
O7 Ti4 F4 95.44(18) . . ?
F11 Ti4 F4 166.45(15) . . ?
O8 Ti4 F8 172.18(18) . . ?
O7 Ti4 F8 89.39(16) . . ?
F11 Ti4 F8 87.74(14) . . ?
F4 Ti4 F8 82.27(14) . . ?
O8 Ti4 F12 92.20(16) . . ?
O7 Ti4 F12 170.96(16) . . ?
F11 Ti4 F12 83.37(15) . . ?
F4 Ti4 F12 86.19(16) . . ?
F8 Ti4 F12 82.00(13) . . ?
O9 Ti5 O10 97.7(2) . . ?
O9 Ti5 F13 97.92(18) . . ?
O10 Ti5 F13 97.7(2) . . ?
O9 Ti5 F14 168.4(2) . . ?
O10 Ti5 F14 90.51(17) . . ?
F13 Ti5 F14 88.95(16) . . ?
O9 Ti5 F15 90.40(18) . . ?
O10 Ti5 F15 168.31(17) . . ?
F13 Ti5 F15 89.42(18) . . ?
F14 Ti5 F15 80.32(14) . . ?
O9 Ti5 F11 88.79(17) . . ?
O10 Ti5 F11 88.23(18) . . ?
F13 Ti5 F11 170.32(17) . . ?
F14 Ti5 F11 83.33(14) . . ?
F15 Ti5 F11 83.54(15) . . ?
O12 Ti6 O11 96.9(2) . . ?
O12 Ti6 F16 97.48(18) . . ?
O11 Ti6 F16 98.94(19) . . ?
O12 Ti6 F14 169.07(19) . . ?
O11 Ti6 F14 90.59(17) . . ?
F16 Ti6 F14 89.16(16) . . ?
O12 Ti6 F17 89.39(17) . . ?
O11 Ti6 F17 168.06(17) . . ?
F16 Ti6 F17 90.24(17) . . ?
F14 Ti6 F17 81.88(15) . . ?
O12 Ti6 F9 90.98(17) . . ?
O11 Ti6 F9 86.84(17) . . ?
F16 Ti6 F9 169.07(17) . . ?
F14 Ti6 F9 81.47(14) . . ?
F17 Ti6 F9 82.91(14) . . ?
O14 Ti7 O13 97.04(19) . . ?
O14 Ti7 F18 98.3(2) . . ?
O13 Ti7 F18 97.40(18) . . ?
O14 Ti7 F17 89.63(19) . . ?
O13 Ti7 F17 90.00(17) . . ?
F18 Ti7 F17 168.37(15) . . ?
O14 Ti7 F10 171.38(17) . . ?
O13 Ti7 F10 89.85(16) . . ?
F18 Ti7 F10 85.87(16) . . ?
F17 Ti7 F10 85.18(14) . . ?
O14 Ti7 F19 90.99(16) . . ?
O13 Ti7 F19 170.50(18) . . ?
F18 Ti7 F19 86.41(15) . . ?
F17 Ti7 F19 84.96(14) . . ?
F10 Ti7 F19 81.71(13) . . ?
O15 Ti8 O16 97.07(19) . . ?
O15 Ti8 F20 99.5(2) . . ?
O16 Ti8 F20 95.46(19) . . ?
O15 Ti8 F15 90.05(19) . . ?
O16 Ti8 F15 89.68(18) . . ?
F20 Ti8 F15 168.50(16) . . ?
O15 Ti8 F19 90.42(16) . . ?
O16 Ti8 F19 172.00(18) . . ?
F20 Ti8 F19 86.03(15) . . ?
F15 Ti8 F19 87.50(14) . . ?
O15 Ti8 F12 170.57(18) . . ?
O16 Ti8 F12 90.43(17) . . ?
F20 Ti8 F12 85.41(16) . . ?
F15 Ti8 F12 84.26(15) . . ?
F19 Ti8 F12 81.84(13) . . ?
Ti1 F1 Na1 101.2(2) . . ?
Ti1 F2 Ca1 101.67(16) . . ?
Ti1 F3 Ti2 152.3(2) . . ?
Ti1 F3 Ca1 100.72(14) . . ?
Ti2 F3 Ca1 103.89(14) . . ?
Ti4 F4 Ti1 162.68(19) . . ?
Ti2 F6 Ca1 100.22(15) . . ?
Ti3 F7 Ti2 167.34(18) . . ?
Ti3 F7 Ca1 96.86(13) . . ?
Ti2 F7 Ca1 91.31(13) . . ?
Ti4 F8 Ti3 159.17(19) . . ?
Ti4 F8 Ca1 97.90(13) . . ?
Ti3 F8 Ca1 96.12(12) . . ?
Ti3 F9 Ti6 157.2(2) . . ?
Ti3 F10 Ti7 152.34(19) . . ?
Ti3 F10 Ca1 104.60(13) . . ?
Ti7 F10 Ca1 92.69(12) . . ?
Ti4 F11 Ti5 158.5(2) . . ?
Ti4 F12 Ti8 152.8(2) . . ?
Ti4 F12 Ca1 102.39(13) . . ?
Ti8 F12 Ca1 92.12(12) . . ?
Ti5 F14 Ti6 149.3(2) . . ?
Ti8 F15 Ti5 155.9(2) . . ?
Ti7 F17 Ti6 156.65(19) . . ?
Ti7 F18 Ca1 100.74(15) . . ?
Ti8 F19 Ti7 159.57(19) . . ?
Ti8 F19 Ca1 95.39(13) . . ?
Ti7 F19 Ca1 91.67(12) . . ?
Ti8 F20 Ca1 100.76(15) . . ?
F3 Ca1 F18 136.55(12) . . ?
F3 Ca1 F2 59.64(11) . . ?
F18 Ca1 F2 149.00(13) . . ?
F3 Ca1 F20 136.83(12) . . ?
F18 Ca1 F20 82.03(12) . . ?
F2 Ca1 F20 77.19(12) . . ?
F3 Ca1 F10 106.35(11) . . ?
F18 Ca1 F10 57.40(11) . . ?
F2 Ca1 F10 153.01(13) . . ?
F20 Ca1 F10 112.71(12) . . ?
F3 Ca1 F19 150.59(13) . . ?
F18 Ca1 F19 58.45(11) . . ?
F2 Ca1 F19 123.56(12) . . ?
F20 Ca1 F19 56.71(11) . . ?
F10 Ca1 F19 56.48(10) . . ?
F3 Ca1 Na2 87.8(3) . . ?
F18 Ca1 Na2 80.4(3) . . ?
F2 Ca1 Na2 73.5(3) . . ?
F20 Ca1 Na2 79.8(3) . . ?
F10 Ca1 Na2 131.8(3) . . ?
F19 Ca1 Na2 121.5(3) . . ?
F3 Ca1 F6 56.33(11) . . ?
F18 Ca1 F6 80.23(12) . . ?
F2 Ca1 F6 107.74(13) . . ?
F20 Ca1 F6 150.55(13) . . ?
F10 Ca1 F6 76.44(11) . . ?
F19 Ca1 F6 128.55(12) . . ?
Na2 Ca1 F6 74.2(3) . . ?
F3 Ca1 F12 106.47(11) . . ?
F18 Ca1 F12 113.57(12) . . ?
F2 Ca1 F12 72.52(11) . . ?
F20 Ca1 F12 55.73(10) . . ?
F10 Ca1 F12 92.00(10) . . ?
F19 Ca1 F12 55.73(9) . . ?
Na2 Ca1 F12 128.5(3) . . ?
F6 Ca1 F12 153.72(12) . . ?
F3 Ca1 F8 84.41(11) . . ?
F18 Ca1 F8 106.65(11) . . ?
F2 Ca1 F8 100.73(11) . . ?
F20 Ca1 F8 104.60(11) . . ?
F10 Ca1 F8 53.05(9) . . ?
F19 Ca1 F8 66.19(10) . . ?
Na2 Ca1 F8 172.0(3) . . ?
F6 Ca1 F8 102.91(11) . . ?
F12 Ca1 F8 52.63(9) . . ?
F3 Ca1 F7 53.58(10) . . ?
F18 Ca1 F7 100.55(11) . . ?
F2 Ca1 F7 107.86(12) . . ?
F20 Ca1 F7 155.76(12) . . ?
F10 Ca1 F7 52.89(9) . . ?
F19 Ca1 F7 103.91(10) . . ?
Na2 Ca1 F7 124.4(3) . . ?
F6 Ca1 F7 51.92(11) . . ?
F12 Ca1 F7 102.31(10) . . ?
F8 Ca1 F7 51.38(9) . . ?
F1 Na1 O1 58.09(19) . . ?
F1 Na1 Ti1 31.62(12) . . ?
O1 Na1 Ti1 27.56(11) . . ?
N2 Na2 N1 134.9(7) . . ?
N2 Na2 Ca1 106.7(6) . . ?
N1 Na2 Ca1 114.4(6) . . ?
N2 Na2 C179 25.7(4) . . ?
N1 Na2 C179 153.3(7) . . ?
Ca1 Na2 C179 81.3(4) . . ?
C1 O1 Ti1 134.4(4) . . ?
C1 O1 Na1 112.9(4) . . ?
Ti1 O1 Na1 105.8(2) . . ?
C12 O2 Ti1 163.8(5) . . ?
C23 O3 Ti2 158.7(5) . . ?
C34 O4 Ti2 132.3(4) . . ?
C45 O5 Ti3 147.9(4) . . ?
C56 O6 Ti3 160.8(4) . . ?
C67 O7 Ti4 144.8(4) . . ?
C78 O8 Ti4 158.3(4) . . ?
C6 C1 O1 120.7(6) . . ?
C6 C1 C2 122.8(6) . . ?
O1 C1 C2 116.5(6) . . ?
C1 C2 C3 117.7(7) . . ?
C1 C2 C88 120.9(6) . . ?
C3 C2 C88 121.0(6) . . ?
C4 C3 C2 122.6(7) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 116.5(6) . . ?
C3 C4 C7 118.8(7) . . ?
C5 C4 C7 124.2(7) . . ?
C4 C5 C6 123.8(7) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C5 116.5(7) . . ?
C1 C6 C11 122.7(6) . . ?
C5 C6 C11 120.4(7) . . ?
C10 C7 C9 113.0(7) . . ?
C10 C7 C4 112.7(7) . . ?
C9 C7 C4 107.6(6) . . ?
C10 C7 C8 106.5(7) . . ?
C9 C7 C8 105.2(7) . . ?
C4 C7 C8 111.5(7) . . ?
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 119.3(6) . . ?
C13 C11 H11A 107.5 . . ?
C6 C11 H11A 107.5 . . ?
C13 C11 H11B 107.5 . . ?
C6 C11 H11B 107.5 . . ?
H11A C11 H11B 107.0 . . ?
O2 C12 C13 118.0(6) . . ?
O2 C12 C17 119.8(6) . . ?
C13 C12 C17 122.2(7) . . ?
C14 C13 C12 117.5(6) . . ?
C14 C13 C11 121.0(6) . . ?
C12 C13 C11 121.1(6) . . ?
C13 C14 C15 122.9(6) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C16 116.6(6) . . ?
C14 C15 C18 124.7(6) . . ?
C16 C15 C18 118.4(6) . . ?
C17 C16 C15 123.5(6) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C16 C17 C12 117.1(6) . . ?
C16 C17 C22 120.9(6) . . ?
C12 C17 C22 121.9(6) . . ?
C15 C18 C19 112.1(6) . . ?
C15 C18 C20 112.9(6) . . ?
C19 C18 C20 108.2(6) . . ?
C15 C18 C21 106.7(6) . . ?
C19 C18 C21 109.1(6) . . ?
C20 C18 C21 107.7(6) . . ?
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 . . ?
C17 C22 C24 113.7(5) . . ?
C17 C22 H22A 108.8 . . ?
C24 C22 H22A 108.8 . . ?
C17 C22 H22B 108.8 . . ?
C24 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
O3 C23 C24 119.2(6) . . ?
O3 C23 C28 119.2(6) . . ?
C24 C23 C28 121.6(6) . . ?
C23 C24 C25 118.2(6) . . ?
C23 C24 C22 121.4(6) . . ?
C25 C24 C22 120.4(6) . . ?
C24 C25 C26 122.4(6) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C27 117.1(6) . . ?
C25 C26 C29 123.7(6) . . ?
C27 C26 C29 119.2(6) . . ?
C28 C27 C26 122.1(6) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C23 118.4(6) . . ?
C27 C28 C33 120.5(6) . . ?
C23 C28 C33 121.1(6) . . ?
C32 C29 C30 109.6(6) . . ?
C32 C29 C26 109.2(6) . . ?
C30 C29 C26 111.6(6) . . ?
C32 C29 C31 108.8(6) . . ?
C30 C29 C31 108.6(6) . . ?
C26 C29 C31 108.9(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 111.9(6) . . ?
C35 C33 H33A 109.2 . . ?
C28 C33 H33A 109.2 . . ?
C35 C33 H33B 109.2 . . ?
C28 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O4 C34 C35 120.4(6) . . ?
O4 C34 C39 118.3(6) . . ?
C35 C34 C39 121.4(6) . . ?
C34 C35 C36 117.3(7) . . ?
C34 C35 C33 121.9(6) . . ?
C36 C35 C33 120.7(6) . . ?
C37 C36 C35 123.2(7) . . ?
C37 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C36 C37 C38 117.4(6) . . ?
C36 C37 C40 123.2(7) . . ?
C38 C37 C40 119.3(7) . . ?
C39 C38 C37 121.5(7) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C34 119.0(6) . . ?
C38 C39 C44 120.2(6) . . ?
C34 C39 C44 120.8(6) . . ?
C43 C40 C42 108.9(7) . . ?
C43 C40 C41 110.0(7) . . ?
C42 C40 C41 108.0(6) . . ?
C43 C40 C37 109.1(6) . . ?
C42 C40 C37 109.5(6) . . ?
C41 C40 C37 111.3(6) . . ?
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 112.1(6) . . ?
C46 C44 H44A 109.2 . . ?
C39 C44 H44A 109.2 . . ?
C46 C44 H44B 109.2 . . ?
C39 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
O5 C45 C50 120.8(5) . . ?
O5 C45 C46 115.6(6) . . ?
C50 C45 C46 123.6(5) . . ?
C47 C46 C45 115.1(6) . . ?
C47 C46 C44 123.3(6) . . ?
C45 C46 C44 121.6(5) . . ?
C48 C47 C46 124.4(6) . . ?
C48 C47 H47 117.8 . . ?
C46 C47 H47 117.8 . . ?
C47 C48 C49 117.2(6) . . ?
C47 C48 C51 119.3(6) . . ?
C49 C48 C51 123.5(6) . . ?
C48 C49 C50 123.1(6) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 H49 118.5 . . ?
C45 C50 C49 116.6(5) . . ?
C45 C50 C55 122.3(5) . . ?
C49 C50 C55 121.1(6) . . ?
C53 C51 C48 109.7(6) . . ?
C53 C51 C54 109.6(7) . . ?
C48 C51 C54 111.8(6) . . ?
C53 C51 C52 109.7(7) . . ?
C48 C51 C52 109.1(6) . . ?
C54 C51 C52 106.9(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C50 112.7(5) . . ?
C57 C55 H55A 109.1 . . ?
C50 C55 H55A 109.1 . . ?
C57 C55 H55B 109.1 . . ?
C50 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
O6 C56 C57 120.2(5) . . ?
O6 C56 C61 119.0(6) . . ?
C57 C56 C61 120.8(6) . . ?
C58 C57 C56 118.5(6) . . ?
C58 C57 C55 120.1(6) . . ?
C56 C57 C55 121.4(6) . . ?
C57 C58 C59 122.0(6) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 H58 119.0 . . ?
C60 C59 C58 116.7(6) . . ?
C60 C59 C62 119.1(6) . . ?
C58 C59 C62 124.2(6) . . ?
C61 C60 C59 123.1(6) . . ?
C61 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C60 C61 C56 118.8(6) . . ?
C60 C61 C66 120.8(6) . . ?
C56 C61 C66 120.4(6) . . ?
C63 C62 C59 112.4(6) . . ?
C63 C62 C65 108.4(7) . . ?
C59 C62 C65 109.2(6) . . ?
C63 C62 C64 108.9(6) . . ?
C59 C62 C64 108.8(7) . . ?
C65 C62 C64 109.1(7) . . ?
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 . . ?
C68 C66 C61 112.0(5) . . ?
C68 C66 H66A 109.2 . . ?
C61 C66 H66A 109.2 . . ?
C68 C66 H66B 109.2 . . ?
C61 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
O7 C67 C72 120.9(6) . . ?
O7 C67 C68 118.3(5) . . ?
C72 C67 C68 120.8(6) . . ?
C69 C68 C67 118.2(6) . . ?
C69 C68 C66 120.6(6) . . ?
C67 C68 C66 121.2(6) . . ?
C68 C69 C70 122.9(6) . . ?
C68 C69 H69 118.5 . . ?
C70 C69 H69 118.5 . . ?
C71 C70 C69 115.9(6) . . ?
C71 C70 C73 122.9(6) . . ?
C69 C70 C73 121.1(6) . . ?
C70 C71 C72 124.5(6) . . ?
C70 C71 H71 117.7 . . ?
C72 C71 H71 117.7 . . ?
C71 C72 C67 117.5(6) . . ?
C71 C72 C77 120.4(5) . . ?
C67 C72 C77 122.0(6) . . ?
C76X C73 C70 113.3(15) . . ?
C70 C73 C75 116.0(9) . . ?
C70 C73 C74 114.0(12) . . ?
C75 C73 C74 109.9(11) . . ?
C76X C73 C74X 114.6(15) . . ?
C70 C73 C74X 107.0(14) . . ?
C76X C73 C75X 111.8(14) . . ?
C70 C73 C75X 104.8(12) . . ?
C74X C73 C75X 104.6(13) . . ?
C70 C73 C76 105.0(9) . . ?
C75 C73 C76 102.1(10) . . ?
C74 C73 C76 108.8(11) . . ?
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 . . ?
C73 C74X H74D 109.5 . . ?
C73 C74X H74E 109.5 . . ?
H74D C74X H74E 109.5 . . ?
C73 C74X H74F 109.5 . . ?
H74D C74X H74F 109.5 . . ?
H74E C74X H74F 109.5 . . ?
C73 C75X H75D 109.5 . . ?
C73 C75X H75E 109.5 . . ?
H75D C75X H75E 109.5 . . ?
C73 C75X H75F 109.5 . . ?
H75D C75X H75F 109.5 . . ?
H75E C75X H75F 109.5 . . ?
C73 C76X H76D 109.5 . . ?
C73 C76X H76E 109.5 . . ?
H76D C76X H76E 109.5 . . ?
C73 C76X H76F 109.5 . . ?
H76D C76X H76F 109.5 . . ?
H76E C76X H76F 109.5 . . ?
C72 C77 C79 107.9(5) . . ?
C72 C77 H77A 110.1 . . ?
C79 C77 H77A 110.1 . . ?
C72 C77 H77B 110.1 . . ?
C79 C77 H77B 110.1 . . ?
H77A C77 H77B 108.4 . . ?
O8 C78 C79 118.3(6) . . ?
O8 C78 C83 119.8(6) . . ?
C79 C78 C83 122.0(5) . . ?
C78 C79 C80 118.3(6) . . ?
C78 C79 C77 122.3(5) . . ?
C80 C79 C77 119.2(6) . . ?
C81 C80 C79 121.4(6) . . ?
C81 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
C82 C81 C80 117.9(5) . . ?
C82 C81 C84 120.8(6) . . ?
C80 C81 C84 121.2(6) . . ?
C81 C82 C83 123.4(6) . . ?
C81 C82 H82 118.3 . . ?
C83 C82 H82 118.3 . . ?
C82 C83 C78 117.0(6) . . ?
C82 C83 C88 121.0(6) . . ?
C78 C83 C88 122.0(5) . . ?
C81 C84 C87 106.9(5) . . ?
C81 C84 C85 111.1(6) . . ?
C87 C84 C85 108.9(6) . . ?
C81 C84 C86 113.1(6) . . ?
C87 C84 C86 108.4(6) . . ?
C85 C84 C86 108.4(6) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C2 C88 C83 113.5(6) . . ?
C2 C88 H88A 108.9 . . ?
C83 C88 H88A 108.9 . . ?
C2 C88 H88B 108.9 . . ?
C83 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
C89 O9 Ti5 153.4(4) . . ?
C100 O10 Ti5 139.1(4) . . ?
C111 O11 Ti6 147.3(4) . . ?
C122 O12 Ti6 151.4(4) . . ?
C133 O13 Ti7 142.6(4) . . ?
C144 O14 Ti7 153.7(4) . . ?
C155 O15 Ti8 145.4(4) . . ?
C166 O16 Ti8 142.8(4) . . ?
O9 C89 C94 118.6(6) . . ?
O9 C89 C90 119.0(6) . . ?
C94 C89 C90 122.4(6) . . ?
C91 C90 C89 116.8(7) . . ?
C91 C90 C176 123.1(6) . . ?
C89 C90 C176 120.2(6) . . ?
C90 C91 C92 123.3(7) . . ?
C90 C91 H91 118.4 . . ?
C92 C91 H91 118.4 . . ?
C93 C92 C91 117.2(6) . . ?
C93 C92 C95 119.5(7) . . ?
C91 C92 C95 123.3(7) . . ?
C92 C93 C94 122.5(7) . . ?
C92 C93 H93 118.8 . . ?
C94 C93 H93 118.8 . . ?
C93 C94 C89 117.7(7) . . ?
C93 C94 C99 120.8(7) . . ?
C89 C94 C99 121.3(6) . . ?
C98 C95 C97 113.5(10) . . ?
C98 C95 C96 106.0(9) . . ?
C97 C95 C96 106.8(9) . . ?
C98 C95 C92 110.9(7) . . ?
C97 C95 C92 109.1(7) . . ?
C96 C95 C92 110.5(7) . . ?
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 111.0(6) . . ?
C101 C99 H99A 109.4 . . ?
C94 C99 H99A 109.4 . . ?
C101 C99 H99B 109.4 . . ?
C94 C99 H99B 109.4 . . ?
H99A C99 H99B 108.0 . . ?
O10 C100 C101 119.7(6) . . ?
O10 C100 C105 119.0(6) . . ?
C101 C100 C105 121.3(6) . . ?
C102 C101 C100 118.2(7) . . ?
C102 C101 C99 119.5(6) . . ?
C100 C101 C99 122.2(7) . . ?
C101 C102 C103 123.1(6) . . ?
C101 C102 H102 118.5 . . ?
C103 C102 H102 118.5 . . ?
C104 C103 C102 117.0(7) . . ?
C104 C103 C106 119.7(7) . . ?
C102 C103 C106 123.3(6) . . ?
C103 C104 C105 122.6(7) . . ?
C103 C104 H104 118.7 . . ?
C105 C104 H104 118.7 . . ?
C104 C105 C100 117.8(6) . . ?
C104 C105 C110 120.4(6) . . ?
C100 C105 C110 121.8(6) . . ?
C107 C106 C109 107.7(7) . . ?
C107 C106 C108 108.9(7) . . ?
C109 C106 C108 110.7(7) . . ?
C107 C106 C103 112.2(6) . . ?
C109 C106 C103 109.6(6) . . ?
C108 C106 C103 107.9(6) . . ?
C106 C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C106 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C106 C108 H10G 109.5 . . ?
C106 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C106 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C106 C109 H10J 109.5 . . ?
C106 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C106 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C105 C110 C112 112.6(5) . . ?
C105 C110 H11C 109.1 . . ?
C112 C110 H11C 109.1 . . ?
C105 C110 H11D 109.1 . . ?
C112 C110 H11D 109.1 . . ?
H11C C110 H11D 107.8 . . ?
O11 C111 C112 120.3(6) . . ?
O11 C111 C116 118.9(6) . . ?
C112 C111 C116 120.7(6) . . ?
C113 C112 C111 118.7(6) . . ?
C113 C112 C110 120.4(6) . . ?
C111 C112 C110 120.9(6) . . ?
C112 C113 C114 123.0(7) . . ?
C112 C113 H113 118.5 . . ?
C114 C113 H113 118.5 . . ?
C115 C114 C113 116.5(7) . . ?
C115 C114 C117 120.6(6) . . ?
C113 C114 C117 122.9(6) . . ?
C114 C115 C116 123.2(7) . . ?
C114 C115 H115 118.4 . . ?
C116 C115 H115 118.4 . . ?
C115 C116 C111 117.5(6) . . ?
C115 C116 C121 122.8(6) . . ?
C111 C116 C121 119.7(6) . . ?
C19X C117 C20X 115.0(14) . . ?
C119 C117 C118 112.6(9) . . ?
C119 C117 C114 109.9(8) . . ?
C19X C117 C114 111.6(13) . . ?
C20X C117 C114 108.5(13) . . ?
C118 C117 C114 112.5(7) . . ?
C19X C117 C18X 108.2(14) . . ?
C20X C117 C18X 106.4(16) . . ?
C114 C117 C18X 106.6(11) . . ?
C119 C117 C120 107.7(8) . . ?
C118 C117 C120 106.2(9) . . ?
C114 C117 C120 107.6(7) . . ?
C117 C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C117 C118 H11G 109.5 . . ?
H11E C118 H11G 109.5 . . ?
H11F C118 H11G 109.5 . . ?
C117 C119 H11H 109.5 . . ?
C117 C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C117 C119 H11J 109.5 . . ?
H11H C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C117 C18X H18A 109.5 . . ?
C117 C18X H18B 109.5 . . ?
H18A C18X H18B 109.5 . . ?
C117 C18X H18C 109.5 . . ?
H18A C18X H18C 109.5 . . ?
H18B C18X H18C 109.5 . . ?
C117 C19X H19D 109.5 . . ?
C117 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C117 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C117 C20X H20D 109.5 . . ?
C117 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C117 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C116 C121 C123 111.4(5) . . ?
C116 C121 H12D 109.4 . . ?
C123 C121 H12D 109.4 . . ?
C116 C121 H12E 109.4 . . ?
C123 C121 H12E 109.4 . . ?
H12D C121 H12E 108.0 . . ?
O12 C122 C127 117.7(6) . . ?
O12 C122 C123 120.1(6) . . ?
C127 C122 C123 122.2(6) . . ?
C122 C123 C124 118.0(6) . . ?
C122 C123 C121 122.0(6) . . ?
C124 C123 C121 120.0(6) . . ?
C123 C124 C125 121.9(7) . . ?
C123 C124 H124 119.1 . . ?
C125 C124 H124 119.1 . . ?
C124 C125 C126 117.4(6) . . ?
C124 C125 C128 121.7(7) . . ?
C126 C125 C128 120.9(6) . . ?
C127 C126 C125 122.8(6) . . ?
C127 C126 H126 118.6 . . ?
C125 C126 H126 118.6 . . ?
C126 C127 C122 117.7(6) . . ?
C126 C127 C132 121.7(6) . . ?
C122 C127 C132 120.6(6) . . ?
C131 C128 C125 111.2(6) . . ?
C131 C128 C130 108.6(7) . . ?
C125 C128 C130 108.7(6) . . ?
C131 C128 C129 109.1(7) . . ?
C125 C128 C129 112.2(6) . . ?
C130 C128 C129 106.9(7) . . ?
C128 C129 H12F 109.5 . . ?
C128 C129 H12G 109.5 . . ?
H12F C129 H12G 109.5 . . ?
C128 C129 H12H 109.5 . . ?
H12F C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C131 H13D 109.5 . . ?
C128 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C134 C132 C127 116.1(5) . . ?
C134 C132 H13G 108.3 . . ?
C127 C132 H13G 108.3 . . ?
C134 C132 H13H 108.3 . . ?
C127 C132 H13H 108.3 . . ?
H13G C132 H13H 107.4 . . ?
O13 C133 C134 119.4(5) . . ?
O13 C133 C138 119.0(6) . . ?
C134 C133 C138 121.6(6) . . ?
C135 C134 C133 116.9(6) . . ?
C135 C134 C132 120.8(6) . . ?
C133 C134 C132 122.1(6) . . ?
C134 C135 C136 124.4(6) . . ?
C134 C135 H135 117.8 . . ?
C136 C135 H135 117.8 . . ?
C137 C136 C135 115.9(6) . . ?
C137 C136 C139 121.2(6) . . ?
C135 C136 C139 122.9(6) . . ?
C136 C137 C138 123.1(6) . . ?
C136 C137 H137 118.4 . . ?
C138 C137 H137 118.4 . . ?
C137 C138 C133 118.0(6) . . ?
C137 C138 C143 119.0(6) . . ?
C133 C138 C143 123.1(6) . . ?
C136 C139 C140 112.6(6) . . ?
C136 C139 C141 109.4(6) . . ?
C140 C139 C141 109.2(6) . . ?
C136 C139 C142 108.0(6) . . ?
C140 C139 C142 107.7(6) . . ?
C141 C139 C142 110.0(6) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C139 C141 H14D 109.5 . . ?
C139 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C139 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C139 C142 H14G 109.5 . . ?
C139 C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
C139 C142 H14I 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C145 C143 C138 112.0(6) . . ?
C145 C143 H14J 109.2 . . ?
C138 C143 H14J 109.2 . . ?
C145 C143 H14K 109.2 . . ?
C138 C143 H14K 109.2 . . ?
H14J C143 H14K 107.9 . . ?
O14 C144 C149 118.9(6) . . ?
O14 C144 C145 119.5(6) . . ?
C149 C144 C145 121.5(6) . . ?
C146 C145 C144 118.0(6) . . ?
C146 C145 C143 122.6(6) . . ?
C144 C145 C143 119.2(6) . . ?
C147 C146 C145 122.1(6) . . ?
C147 C146 H146 119.0 . . ?
C145 C146 H146 119.0 . . ?
C146 C147 C148 118.2(7) . . ?
C146 C147 C150 119.4(6) . . ?
C148 C147 C150 122.4(6) . . ?
C149 C148 C147 121.8(6) . . ?
C149 C148 H148 119.1 . . ?
C147 C148 H148 119.1 . . ?
C148 C149 C144 118.0(6) . . ?
C148 C149 C154 121.9(6) . . ?
C144 C149 C154 120.0(6) . . ?
C152 C150 C151 109.1(7) . . ?
C152 C150 C153 107.0(8) . . ?
C151 C150 C153 108.1(7) . . ?
C152 C150 C147 112.1(6) . . ?
C151 C150 C147 109.7(7) . . ?
C153 C150 C147 110.7(7) . . ?
C150 C151 H15A 109.5 . . ?
C150 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C150 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C150 C152 H15D 109.5 . . ?
C150 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C150 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C150 C153 H15G 109.5 . . ?
C150 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C150 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C156 C154 C149 112.4(6) . . ?
C156 C154 H15J 109.1 . . ?
C149 C154 H15J 109.1 . . ?
C156 C154 H15K 109.1 . . ?
C149 C154 H15K 109.1 . . ?
H15J C154 H15K 107.9 . . ?
O15 C155 C156 120.2(6) . . ?
O15 C155 C160 119.2(6) . . ?
C156 C155 C160 120.6(7) . . ?
C157 C156 C155 118.0(6) . . ?
C157 C156 C154 119.9(7) . . ?
C155 C156 C154 122.1(6) . . ?
C156 C157 C158 123.8(8) . . ?
C156 C157 H157 118.1 . . ?
C158 C157 H157 118.1 . . ?
C159 C158 C157 116.4(7) . . ?
C159 C158 C161 122.0(7) . . ?
C157 C158 C161 121.6(8) . . ?
C158 C159 C160 123.3(7) . . ?
C158 C159 H159 118.4 . . ?
C160 C159 H159 118.4 . . ?
C159 C160 C155 117.9(7) . . ?
C159 C160 C165 120.9(6) . . ?
C155 C160 C165 121.1(7) . . ?
C162 C161 C163 105.7(8) . . ?
C162 C161 C158 114.2(7) . . ?
C163 C161 C158 108.2(7) . . ?
C162 C161 C164 108.1(8) . . ?
C163 C161 C164 110.3(7) . . ?
C158 C161 C164 110.2(8) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C160 C165 C167 108.6(6) . . ?
C160 C165 H16J 110.0 . . ?
C167 C165 H16J 110.0 . . ?
C160 C165 H16K 110.0 . . ?
C167 C165 H16K 110.0 . . ?
H16J C165 H16K 108.3 . . ?
C167 C166 O16 120.8(6) . . ?
C167 C166 C171 120.8(6) . . ?
O16 C166 C171 118.3(6) . . ?
C166 C167 C168 119.2(7) . . ?
C166 C167 C165 122.1(6) . . ?
C168 C167 C165 118.1(7) . . ?
C169 C168 C167 122.1(7) . . ?
C169 C168 H168 119.0 . . ?
C167 C168 H168 119.0 . . ?
C170 C169 C168 116.3(7) . . ?
C170 C169 C172 121.2(6) . . ?
C168 C169 C172 122.4(7) . . ?
C169 C170 C171 123.5(7) . . ?
C169 C170 H170 118.3 . . ?
C171 C170 H170 118.3 . . ?
C166 C171 C170 118.1(6) . . ?
C166 C171 C176 123.5(6) . . ?
C170 C171 C176 118.3(6) . . ?
C175 C172 C173 110.3(6) . . ?
C175 C172 C174 109.8(8) . . ?
C173 C172 C174 107.0(8) . . ?
C175 C172 C169 107.7(7) . . ?
C173 C172 C169 111.9(6) . . ?
C174 C172 C169 110.1(6) . . ?
C172 C173 H17A 109.5 . . ?
C172 C173 H17B 109.5 . . ?
H17A C173 H17B 109.5 . . ?
C172 C173 H17C 109.5 . . ?
H17A C173 H17C 109.5 . . ?
H17B C173 H17C 109.5 . . ?
C172 C174 H17D 109.5 . . ?
C172 C174 H17E 109.5 . . ?
H17D C174 H17E 109.5 . . ?
C172 C174 H17F 109.5 . . ?
H17D C174 H17F 109.5 . . ?
H17E C174 H17F 109.5 . . ?
C172 C175 H17G 109.5 . . ?
C172 C175 H17H 109.5 . . ?
H17G C175 H17H 109.5 . . ?
C172 C175 H17I 109.5 . . ?
H17G C175 H17I 109.5 . . ?
H17H C175 H17I 109.5 . . ?
C90 C176 C171 114.2(6) . . ?
C90 C176 H17J 108.7 . . ?
C171 C176 H17J 108.7 . . ?
C90 C176 H17K 108.7 . . ?
C171 C176 H17K 108.7 . . ?
H17J C176 H17K 107.6 . . ?
C177 N1 Na2 161.7(18) . . ?
N1 C177 C178 174(2) . . ?
C177 C178 H17L 109.5 . . ?
C177 C178 H17M 109.5 . . ?
H17L C178 H17M 109.5 . . ?
C177 C178 H17N 109.5 . . ?
H17L C178 H17N 109.5 . . ?
H17M C178 H17N 109.5 . . ?
N1X C77X C78X 165(2) . . ?
C77X C78X H78A 109.5 . . ?
C77X C78X H78B 109.5 . . ?
H78A C78X H78B 109.5 . . ?
C77X C78X H78C 109.5 . . ?
H78A C78X H78C 109.5 . . ?
H78B C78X H78C 109.5 . . ?
C179 N2 Na2 101.7(16) . . ?
N2 C179 C180 154.3(18) . . ?
N2 C179 Na2 52.6(13) . . ?
C180 C179 Na2 149.1(10) . . ?
C179 C180 H18D 109.5 . . ?
C179 C180 H18E 109.5 . . ?
H18D C180 H18E 109.5 . . ?
C179 C180 H18F 109.5 . . ?
H18D C180 H18F 109.5 . . ?
H18E C180 H18F 109.5 . . ?
N3 C181 C182 177.2(16) . . ?
C181 C182 H18G 109.5 . . ?
C181 C182 H18H 109.5 . . ?
H18G C182 H18H 109.5 . . ?
C181 C182 H18I 109.5 . . ?
H18G C182 H18I 109.5 . . ?
H18H C182 H18I 109.5 . . ?
N4 C183 C184 172.8(14) . . ?
C183 C184 H18J 109.5 . . ?
C183 C184 H18K 109.5 . . ?
H18J C184 H18K 109.5 . . ?
C183 C184 H18L 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
N5 C185 C186 159(3) . . ?
C185 C186 H18M 109.5 . . ?
C185 C186 H18N 109.5 . . ?
H18M C186 H18N 109.5 . . ?
C185 C186 H18P 109.5 . . ?
H18M C186 H18P 109.5 . . ?
H18N C186 H18P 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O2 1.769(5) . ?
Ti1 O1 1.812(4) . ?
Ti1 F2 1.895(4) . ?
Ti1 F3 2.013(3) . ?
Ti1 F1 2.014(5) . ?
Ti1 F4 2.028(4) . ?
Ti2 O3 1.785(5) . ?
Ti2 O4 1.831(4) . ?
Ti2 F6 1.892(4) . ?
Ti2 F5 1.938(4) . ?
Ti2 F7 2.033(4) . ?
Ti2 F3 2.033(3) . ?
Ti3 O6 1.763(4) . ?
Ti3 O5 1.778(4) . ?
Ti3 F9 1.927(3) . ?
Ti3 F7 1.961(4) . ?
Ti3 F8 2.002(3) . ?
Ti3 F10 2.003(3) . ?
Ti4 O8 1.779(4) . ?
Ti4 O7 1.791(5) . ?
Ti4 F11 1.919(4) . ?
Ti4 F4 1.949(4) . ?
Ti4 F8 2.002(3) . ?
Ti4 F12 2.038(4) . ?
Ti5 O9 1.788(4) . ?
Ti5 O10 1.807(5) . ?
Ti5 F13 1.829(4) . ?
Ti5 F14 1.963(3) . ?
Ti5 F15 2.009(4) . ?
Ti5 F11 2.021(4) . ?
Ti6 O12 1.786(4) . ?
Ti6 O11 1.793(5) . ?
Ti6 F16 1.829(4) . ?
Ti6 F14 1.973(3) . ?
Ti6 F17 1.981(4) . ?
Ti6 F9 2.027(3) . ?
Ti7 O14 1.777(5) . ?
Ti7 O13 1.818(4) . ?
Ti7 F18 1.856(4) . ?
Ti7 F17 1.969(4) . ?
Ti7 F10 2.009(3) . ?
Ti7 F19 2.054(3) . ?
Ti8 O15 1.795(5) . ?
Ti8 O16 1.838(4) . ?
Ti8 F20 1.857(4) . ?
Ti8 F15 1.950(4) . ?
Ti8 F19 2.025(3) . ?
Ti8 F12 2.051(4) . ?
F1 Na1 2.817(9) . ?
F2 Ca1 2.736(4) . ?
F3 Ca1 2.669(4) . ?
F6 Ca1 2.888(4) . ?
F7 Ca1 3.073(4) . ?
F8 Ca1 3.068(4) . ?
F10 Ca1 2.807(3) . ?
F12 Ca1 2.901(4) . ?
F18 Ca1 2.675(4) . ?
F19 Ca1 2.809(4) . ?
F20 Ca1 2.773(4) . ?
Ca1 Na2 2.863(9) . ?
Na1 O1 2.848(9) . ?
Na2 N2 2.34(2) . ?
Na2 N1 2.70(2) . ?
Na2 C179 2.88(2) . ?
O1 C1 1.389(7) . ?
O2 C12 1.352(8) . ?
O3 C23 1.343(7) . ?
O4 C34 1.376(7) . ?
O5 C45 1.383(7) . ?
O6 C56 1.359(7) . ?
O7 C67 1.373(7) . ?
O8 C78 1.375(6) . ?
C1 C6 1.382(9) . ?
C1 C2 1.394(9) . ?
C2 C3 1.395(9) . ?
C2 C88 1.501(9) . ?
C3 C4 1.389(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(10) . ?
C4 C7 1.542(10) . ?
C5 C6 1.402(9) . ?
C5 H5 0.9500 . ?
C6 C11 1.519(10) . ?
C7 C10 1.483(11) . ?
C7 C9 1.521(10) . ?
C7 C8 1.568(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.518(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.399(9) . ?
C12 C17 1.401(9) . ?
C13 C14 1.388(9) . ?
C14 C15 1.395(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(9) . ?
C15 C18 1.520(9) . ?
C16 C17 1.382(9) . ?
C16 H16 0.9500 . ?
C17 C22 1.526(9) . ?
C18 C19 1.523(10) . ?
C18 C20 1.535(9) . ?
C18 C21 1.541(9) . ?
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 . ?
C22 C24 1.528(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.386(9) . ?
C23 C28 1.393(9) . ?
C24 C25 1.386(9) . ?
C25 C26 1.397(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(9) . ?
C26 C29 1.544(10) . ?
C27 C28 1.386(9) . ?
C27 H27 0.9500 . ?
C28 C33 1.510(9) . ?
C29 C32 1.531(9) . ?
C29 C30 1.533(10) . ?
C29 C31 1.559(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.510(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.389(9) . ?
C34 C39 1.399(9) . ?
C35 C36 1.392(9) . ?
C36 C37 1.386(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(10) . ?
C37 C40 1.557(9) . ?
C38 C39 1.384(9) . ?
C38 H38 0.9500 . ?
C39 C44 1.506(9) . ?
C40 C43 1.526(11) . ?
C40 C42 1.547(10) . ?
C40 C41 1.550(10) . ?
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 1.485(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.394(9) . ?
C45 C46 1.424(8) . ?
C46 C47 1.390(8) . ?
C47 C48 1.384(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(8) . ?
C48 C51 1.531(8) . ?
C49 C50 1.396(8) . ?
C49 H49 0.9500 . ?
C50 C55 1.524(8) . ?
C51 C53 1.517(10) . ?
C51 C54 1.545(10) . ?
C51 C52 1.549(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.518(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.397(8) . ?
C56 C61 1.401(8) . ?
C57 C58 1.387(9) . ?
C58 C59 1.420(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.389(9) . ?
C59 C62 1.532(10) . ?
C60 C61 1.372(9) . ?
C60 H60 0.9500 . ?
C61 C66 1.523(9) . ?
C62 C63 1.524(10) . ?
C62 C65 1.541(11) . ?
C62 C64 1.553(12) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.493(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.395(8) . ?
C67 C68 1.406(8) . ?
C68 C69 1.387(9) . ?
C69 C70 1.401(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.375(9) . ?
C70 C73 1.523(10) . ?
C71 C72 1.389(9) . ?
C71 H71 0.9500 . ?
C72 C77 1.509(9) . ?
C73 C76X 1.512(15) . ?
C73 C75 1.539(14) . ?
C73 C74 1.544(13) . ?
C73 C74X 1.559(14) . ?
C73 C75X 1.562(17) . ?
C73 C76 1.584(13) . ?
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 . ?
C74X H74D 0.9800 . ?
C74X H74E 0.9800 . ?
C74X H74F 0.9800 . ?
C75X H75D 0.9800 . ?
C75X H75E 0.9800 . ?
C75X H75F 0.9800 . ?
C76X H76D 0.9800 . ?
C76X H76E 0.9800 . ?
C76X H76F 0.9800 . ?
C77 C79 1.522(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.389(9) . ?
C78 C83 1.404(9) . ?
C79 C80 1.412(8) . ?
C80 C81 1.392(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.382(9) . ?
C81 C84 1.525(8) . ?
C82 C83 1.393(8) . ?
C82 H82 0.9500 . ?
C83 C88 1.507(9) . ?
C84 C87 1.529(9) . ?
C84 C85 1.547(9) . ?
C84 C86 1.547(10) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O9 C89 1.367(7) . ?
O10 C100 1.364(8) . ?
O11 C111 1.362(7) . ?
O12 C122 1.375(7) . ?
O13 C133 1.386(7) . ?
O14 C144 1.350(7) . ?
O15 C155 1.358(8) . ?
O16 C166 1.372(7) . ?
C89 C94 1.392(9) . ?
C89 C90 1.406(9) . ?
C90 C91 1.379(8) . ?
C90 C176 1.497(9) . ?
C91 C92 1.397(10) . ?
C91 H91 0.9500 . ?
C92 C93 1.388(10) . ?
C92 C95 1.535(9) . ?
C93 C94 1.388(8) . ?
C93 H93 0.9500 . ?
C94 C99 1.512(9) . ?
C95 C98 1.451(12) . ?
C95 C97 1.480(13) . ?
C95 C96 1.530(13) . ?
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 1.509(9) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.390(9) . ?
C100 C105 1.409(9) . ?
C101 C102 1.388(9) . ?
C102 C103 1.397(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.388(9) . ?
C103 C106 1.552(10) . ?
C104 C105 1.405(9) . ?
C104 H104 0.9500 . ?
C105 C110 1.502(8) . ?
C106 C107 1.510(10) . ?
C106 C109 1.519(11) . ?
C106 C108 1.524(11) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 C112 1.523(9) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.387(8) . ?
C111 C116 1.411(9) . ?
C112 C113 1.372(9) . ?
C113 C114 1.394(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.383(9) . ?
C114 C117 1.536(10) . ?
C115 C116 1.388(9) . ?
C115 H115 0.9500 . ?
C116 C121 1.520(9) . ?
C117 C119 1.496(13) . ?
C117 C19X 1.500(18) . ?
C117 C20X 1.515(15) . ?
C117 C118 1.534(11) . ?
C117 C18X 1.561(15) . ?
C117 C120 1.567(11) . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C18X H18A 0.9800 . ?
C18X H18B 0.9800 . ?
C18X H18C 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C121 C123 1.526(9) . ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C122 C127 1.388(9) . ?
C122 C123 1.390(9) . ?
C123 C124 1.392(8) . ?
C124 C125 1.395(9) . ?
C124 H124 0.9500 . ?
C125 C126 1.395(9) . ?
C125 C128 1.529(9) . ?
C126 C127 1.382(8) . ?
C126 H126 0.9500 . ?
C127 C132 1.498(9) . ?
C128 C131 1.504(10) . ?
C128 C130 1.531(10) . ?
C128 C129 1.551(11) . ?
C129 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 C134 1.495(9) . ?
C132 H13G 0.9900 . ?
C132 H13H 0.9900 . ?
C133 C134 1.393(9) . ?
C133 C138 1.394(8) . ?
C134 C135 1.386(8) . ?
C135 C136 1.391(9) . ?
C135 H135 0.9500 . ?
C136 C137 1.382(9) . ?
C136 C139 1.525(9) . ?
C137 C138 1.393(9) . ?
C137 H137 0.9500 . ?
C138 C143 1.522(9) . ?
C139 C140 1.529(10) . ?
C139 C141 1.529(10) . ?
C139 C142 1.551(10) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 C145 1.499(9) . ?
C143 H14J 0.9900 . ?
C143 H14K 0.9900 . ?
C144 C149 1.395(9) . ?
C144 C145 1.396(8) . ?
C145 C146 1.384(9) . ?
C146 C147 1.378(9) . ?
C146 H146 0.9500 . ?
C147 C148 1.398(9) . ?
C147 C150 1.541(10) . ?
C148 C149 1.379(9) . ?
C148 H148 0.9500 . ?
C149 C154 1.546(9) . ?
C150 C152 1.498(10) . ?
C150 C151 1.519(11) . ?
C150 C153 1.524(12) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C154 C156 1.499(9) . ?
C154 H15J 0.9900 . ?
C154 H15K 0.9900 . ?
C155 C156 1.402(9) . ?
C155 C160 1.413(9) . ?
C156 C157 1.384(9) . ?
C157 C158 1.394(9) . ?
C157 H157 0.9500 . ?
C158 C159 1.385(11) . ?
C158 C161 1.525(11) . ?
C159 C160 1.396(10) . ?
C159 H159 0.9500 . ?
C160 C165 1.506(10) . ?
C161 C162 1.502(12) . ?
C161 C163 1.514(11) . ?
C161 C164 1.525(11) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 C167 1.535(9) . ?
C165 H16J 0.9900 . ?
C165 H16K 0.9900 . ?
C166 C167 1.367(9) . ?
C166 C171 1.391(9) . ?
C167 C168 1.405(9) . ?
C168 C169 1.392(10) . ?
C168 H168 0.9500 . ?
C169 C170 1.378(10) . ?
C169 C172 1.544(10) . ?
C170 C171 1.394(9) . ?
C170 H170 0.9500 . ?
C171 C176 1.514(9) . ?
C172 C175 1.506(12) . ?
C172 C173 1.513(11) . ?
C172 C174 1.530(12) . ?
C173 H17A 0.9800 . ?
C173 H17B 0.9800 . ?
C173 H17C 0.9800 . ?
C174 H17D 0.9800 . ?
C174 H17E 0.9800 . ?
C174 H17F 0.9800 . ?
C175 H17G 0.9800 . ?
C175 H17H 0.9800 . ?
C175 H17I 0.9800 . ?
C176 H17J 0.9900 . ?
C176 H17K 0.9900 . ?
N1 C177 1.192(14) . ?
C177 C178 1.373(15) . ?
C178 H17L 0.9800 . ?
C178 H17M 0.9800 . ?
C178 H17N 0.9800 . ?
N1X C77X 1.229(16) . ?
C77X C78X 1.440(16) . ?
C78X H78A 0.9800 . ?
C78X H78B 0.9800 . ?
C78X H78C 0.9800 . ?
N2 C179 1.276(13) . ?
C179 C180 1.639(14) . ?
C180 H18D 0.9800 . ?
C180 H18E 0.9800 . ?
C180 H18F 0.9800 . ?
N3 C181 1.162(10) . ?
C181 C182 1.384(10) . ?
C182 H18G 0.9800 . ?
C182 H18H 0.9800 . ?
C182 H18I 0.9800 . ?
N4 C183 1.211(12) . ?
C183 C184 1.389(12) . ?
C184 H18J 0.9800 . ?
C184 H18K 0.9800 . ?
C184 H18L 0.9800 . ?
N5 C185 1.262(14) . ?
C185 C186 1.422(14) . ?
C186 H18M 0.9800 . ?
C186 H18N 0.9800 . ?
C186 H18P 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C180 H18F F20 0.98 2.22 2.800(9) 116.2 . yes
C180 H18F O16 0.98 2.54 3.326(11) 137.2 . yes
C184 H18K O9 0.98 2.63 3.380(10) 133.3 . yes
C186 H18M F5 0.98 2.16 3.044(11) 149.3 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti1 F2 Ca1 117.91(19) . . . . ?
O1 Ti1 F2 Ca1 -143.79(18) . . . . ?
F3 Ti1 F2 Ca1 27.39(16) . . . . ?
F1 Ti1 F2 Ca1 -19.0(8) . . . . ?
F4 Ti1 F2 Ca1 -53.74(15) . . . . ?
O3 Ti2 F6 Ca1 -120.40(18) . . . . ?
O4 Ti2 F6 Ca1 140.50(17) . . . . ?
F5 Ti2 F6 Ca1 13.6(7) . . . . ?
F7 Ti2 F6 Ca1 49.63(14) . . . . ?
F3 Ti2 F6 Ca1 -30.93(15) . . . . ?
O14 Ti7 F18 Ca1 131.18(16) . . . . ?
O13 Ti7 F18 Ca1 -130.55(16) . . . . ?
F17 Ti7 F18 Ca1 -1.4(8) . . . . ?
F10 Ti7 F18 Ca1 -41.23(13) . . . . ?
F19 Ti7 F18 Ca1 40.71(14) . . . . ?
O15 Ti8 F20 Ca1 -128.33(16) . . . . ?
O16 Ti8 F20 Ca1 133.54(17) . . . . ?
F15 Ti8 F20 Ca1 17.4(8) . . . . ?
F19 Ti8 F20 Ca1 -38.57(14) . . . . ?
F12 Ti8 F20 Ca1 43.55(13) . . . . ?
O2 Ti1 O1 C1 35.6(6) . . . . ?
F2 Ti1 O1 C1 -60.4(6) . . . . ?
F1 Ti1 O1 C1 132.1(6) . . . . ?
F4 Ti1 O1 C1 -143.7(6) . . . . ?
O2 Ti1 O1 Na1 -111.8(3) . . . . ?
F2 Ti1 O1 Na1 152.1(2) . . . . ?
F1 Ti1 O1 Na1 -15.3(3) . . . . ?
F4 Ti1 O1 Na1 68.8(2) . . . . ?
O1 Ti1 O2 C12 54.5(17) . . . . ?
F2 Ti1 O2 C12 152.4(17) . . . . ?
F3 Ti1 O2 C12 -120.7(17) . . . . ?
F1 Ti1 O2 C12 -38.1(17) . . . . ?
O4 Ti2 O3 C23 37.6(13) . . . . ?
F6 Ti2 O3 C23 -57.6(13) . . . . ?
F5 Ti2 O3 C23 133.9(13) . . . . ?
F3 Ti2 O3 C23 -141.6(13) . . . . ?
O3 Ti2 O4 C34 -50.9(6) . . . . ?
F6 Ti2 O4 C34 45.4(6) . . . . ?
F5 Ti2 O4 C34 -147.4(6) . . . . ?
F7 Ti2 O4 C34 128.9(6) . . . . ?
O6 Ti3 O5 C45 -19.1(8) . . . . ?
F9 Ti3 O5 C45 -116.0(7) . . . . ?
F7 Ti3 O5 C45 75.7(8) . . . . ?
F10 Ti3 O5 C45 158.8(8) . . . . ?
O5 Ti3 O6 C56 -2.9(13) . . . . ?
F9 Ti3 O6 C56 90.7(13) . . . . ?
F7 Ti3 O6 C56 -97.1(13) . . . . ?
F8 Ti3 O6 C56 178.4(13) . . . . ?
O8 Ti4 O7 C67 -20.8(7) . . . . ?
F11 Ti4 O7 C67 -118.1(7) . . . . ?
F4 Ti4 O7 C67 72.0(7) . . . . ?
F8 Ti4 O7 C67 154.2(7) . . . . ?
O7 Ti4 O8 C78 6.4(11) . . . . ?
F11 Ti4 O8 C78 100.9(11) . . . . ?
F4 Ti4 O8 C78 -89.3(11) . . . . ?
F12 Ti4 O8 C78 -175.6(11) . . . . ?
Ti1 O1 C1 C6 -69.4(8) . . . . ?
Na1 O1 C1 C6 76.4(7) . . . . ?
Ti1 O1 C1 C2 112.8(6) . . . . ?
Na1 O1 C1 C2 -101.4(6) . . . . ?
C6 C1 C2 C3 -1.1(10) . . . . ?
O1 C1 C2 C3 176.7(6) . . . . ?
C6 C1 C2 C88 -175.1(6) . . . . ?
O1 C1 C2 C88 2.7(9) . . . . ?
C1 C2 C3 C4 -0.2(10) . . . . ?
C88 C2 C3 C4 173.8(7) . . . . ?
C2 C3 C4 C5 1.1(11) . . . . ?
C2 C3 C4 C7 -171.4(7) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
C7 C4 C5 C6 171.2(7) . . . . ?
O1 C1 C6 C5 -176.4(6) . . . . ?
C2 C1 C6 C5 1.3(10) . . . . ?
O1 C1 C6 C11 -3.6(10) . . . . ?
C2 C1 C6 C11 174.1(6) . . . . ?
C4 C5 C6 C1 -0.4(11) . . . . ?
C4 C5 C6 C11 -173.4(7) . . . . ?
C3 C4 C7 C10 -163.9(7) . . . . ?
C5 C4 C7 C10 24.3(11) . . . . ?
C3 C4 C7 C9 70.8(10) . . . . ?
C5 C4 C7 C9 -101.0(9) . . . . ?
C3 C4 C7 C8 -44.1(9) . . . . ?
C5 C4 C7 C8 144.1(8) . . . . ?
C1 C6 C11 C13 99.8(8) . . . . ?
C5 C6 C11 C13 -87.7(8) . . . . ?
Ti1 O2 C12 C13 -38(2) . . . . ?
Ti1 O2 C12 C17 140.9(14) . . . . ?
O2 C12 C13 C14 178.0(6) . . . . ?
C17 C12 C13 C14 -1.4(11) . . . . ?
O2 C12 C13 C11 5.5(10) . . . . ?
C17 C12 C13 C11 -173.9(7) . . . . ?
C6 C11 C13 C14 114.7(8) . . . . ?
C6 C11 C13 C12 -73.1(9) . . . . ?
C12 C13 C14 C15 -0.4(11) . . . . ?
C11 C13 C14 C15 172.1(7) . . . . ?
C13 C14 C15 C16 2.0(10) . . . . ?
C13 C14 C15 C18 -171.7(7) . . . . ?
C14 C15 C16 C17 -1.9(10) . . . . ?
C18 C15 C16 C17 172.2(6) . . . . ?
C15 C16 C17 C12 0.2(10) . . . . ?
C15 C16 C17 C22 -178.3(6) . . . . ?
O2 C12 C17 C16 -177.9(6) . . . . ?
C13 C12 C17 C16 1.5(10) . . . . ?
O2 C12 C17 C22 0.6(10) . . . . ?
C13 C12 C17 C22 180.0(6) . . . . ?
C14 C15 C18 C19 -136.6(7) . . . . ?
C16 C15 C18 C19 49.8(8) . . . . ?
C14 C15 C18 C20 -14.2(10) . . . . ?
C16 C15 C18 C20 172.2(6) . . . . ?
C14 C15 C18 C21 104.0(7) . . . . ?
C16 C15 C18 C21 -69.6(8) . . . . ?
C16 C17 C22 C24 52.3(9) . . . . ?
C12 C17 C22 C24 -126.1(7) . . . . ?
Ti2 O3 C23 C24 125.8(11) . . . . ?
Ti2 O3 C23 C28 -53.9(16) . . . . ?
O3 C23 C24 C25 -177.3(6) . . . . ?
C28 C23 C24 C25 2.4(10) . . . . ?
O3 C23 C24 C22 4.3(9) . . . . ?
C28 C23 C24 C22 -176.1(6) . . . . ?
C17 C22 C24 C23 101.2(7) . . . . ?
C17 C22 C24 C25 -77.3(8) . . . . ?
C23 C24 C25 C26 -3.9(9) . . . . ?
C22 C24 C25 C26 174.5(6) . . . . ?
C24 C25 C26 C27 2.1(9) . . . . ?
C24 C25 C26 C29 -176.5(6) . . . . ?
C25 C26 C27 C28 1.4(10) . . . . ?
C29 C26 C27 C28 -180.0(6) . . . . ?
C26 C27 C28 C23 -2.9(10) . . . . ?
C26 C27 C28 C33 176.3(6) . . . . ?
O3 C23 C28 C27 -179.4(6) . . . . ?
C24 C23 C28 C27 0.9(10) . . . . ?
O3 C23 C28 C33 1.4(10) . . . . ?
C24 C23 C28 C33 -178.3(6) . . . . ?
C25 C26 C29 C32 -121.1(7) . . . . ?
C27 C26 C29 C32 60.4(9) . . . . ?
C25 C26 C29 C30 0.2(9) . . . . ?
C27 C26 C29 C30 -178.2(6) . . . . ?
C25 C26 C29 C31 120.2(7) . . . . ?
C27 C26 C29 C31 -58.3(8) . . . . ?
C27 C28 C33 C35 -98.2(7) . . . . ?
C23 C28 C33 C35 81.0(8) . . . . ?
Ti2 O4 C34 C35 74.9(8) . . . . ?
Ti2 O4 C34 C39 -106.3(7) . . . . ?
O4 C34 C35 C36 -177.3(6) . . . . ?
C39 C34 C35 C36 4.0(10) . . . . ?
O4 C34 C35 C33 3.6(10) . . . . ?
C39 C34 C35 C33 -175.2(6) . . . . ?
C28 C33 C35 C34 -102.0(7) . . . . ?
C28 C33 C35 C36 79.0(8) . . . . ?
C34 C35 C36 C37 -0.1(10) . . . . ?
C33 C35 C36 C37 179.0(6) . . . . ?
C35 C36 C37 C38 -3.3(11) . . . . ?
C35 C36 C37 C40 179.1(7) . . . . ?
C36 C37 C38 C39 3.0(10) . . . . ?
C40 C37 C38 C39 -179.3(6) . . . . ?
C37 C38 C39 C34 0.6(10) . . . . ?
C37 C38 C39 C44 -177.4(6) . . . . ?
O4 C34 C39 C38 177.0(6) . . . . ?
C35 C34 C39 C38 -4.2(10) . . . . ?
O4 C34 C39 C44 -5.0(9) . . . . ?
C35 C34 C39 C44 173.8(6) . . . . ?
C36 C37 C40 C43 -126.1(8) . . . . ?
C38 C37 C40 C43 56.2(9) . . . . ?
C36 C37 C40 C42 114.8(8) . . . . ?
C38 C37 C40 C42 -62.8(9) . . . . ?
C36 C37 C40 C41 -4.5(10) . . . . ?
C38 C37 C40 C41 177.9(6) . . . . ?
C38 C39 C44 C46 105.3(7) . . . . ?
C34 C39 C44 C46 -72.7(8) . . . . ?
Ti3 O5 C45 C50 57.9(10) . . . . ?
Ti3 O5 C45 C46 -123.3(7) . . . . ?
O5 C45 C46 C47 179.7(5) . . . . ?
C50 C45 C46 C47 -1.5(9) . . . . ?
O5 C45 C46 C44 -0.9(8) . . . . ?
C50 C45 C46 C44 177.8(6) . . . . ?
C39 C44 C46 C47 -43.1(8) . . . . ?
C39 C44 C46 C45 137.6(6) . . . . ?
C45 C46 C47 C48 2.3(9) . . . . ?
C44 C46 C47 C48 -177.0(6) . . . . ?
C46 C47 C48 C49 -1.8(10) . . . . ?
C46 C47 C48 C51 -179.0(6) . . . . ?
C47 C48 C49 C50 0.3(9) . . . . ?
C51 C48 C49 C50 177.4(6) . . . . ?
O5 C45 C50 C49 178.9(5) . . . . ?
C46 C45 C50 C49 0.2(9) . . . . ?
O5 C45 C50 C55 -1.1(9) . . . . ?
C46 C45 C50 C55 -179.8(6) . . . . ?
C48 C49 C50 C45 0.4(9) . . . . ?
C48 C49 C50 C55 -179.6(6) . . . . ?
C47 C48 C51 C53 61.3(9) . . . . ?
C49 C48 C51 C53 -115.7(8) . . . . ?
C47 C48 C51 C54 -176.8(6) . . . . ?
C49 C48 C51 C54 6.1(9) . . . . ?
C47 C48 C51 C52 -58.8(8) . . . . ?
C49 C48 C51 C52 124.1(7) . . . . ?
C45 C50 C55 C57 -92.3(7) . . . . ?
C49 C50 C55 C57 87.7(7) . . . . ?
Ti3 O6 C56 C57 -33.5(16) . . . . ?
Ti3 O6 C56 C61 147.1(10) . . . . ?
O6 C56 C57 C58 -175.8(5) . . . . ?
C61 C56 C57 C58 3.5(9) . . . . ?
O6 C56 C57 C55 6.6(9) . . . . ?
C61 C56 C57 C55 -174.1(6) . . . . ?
C50 C55 C57 C58 -98.8(7) . . . . ?
C50 C55 C57 C56 78.8(7) . . . . ?
C56 C57 C58 C59 -0.8(10) . . . . ?
C55 C57 C58 C59 176.9(6) . . . . ?
C57 C58 C59 C60 -1.1(10) . . . . ?
C57 C58 C59 C62 177.0(7) . . . . ?
C58 C59 C60 C61 0.2(10) . . . . ?
C62 C59 C60 C61 -177.9(7) . . . . ?
C59 C60 C61 C56 2.4(10) . . . . ?
C59 C60 C61 C66 -174.5(6) . . . . ?
O6 C56 C61 C60 175.0(6) . . . . ?
C57 C56 C61 C60 -4.3(9) . . . . ?
O6 C56 C61 C66 -8.1(9) . . . . ?
C57 C56 C61 C66 172.6(6) . . . . ?
C60 C59 C62 C63 -174.2(7) . . . . ?
C58 C59 C62 C63 7.8(11) . . . . ?
C60 C59 C62 C65 65.5(9) . . . . ?
C58 C59 C62 C65 -112.5(8) . . . . ?
C60 C59 C62 C64 -53.5(9) . . . . ?
C58 C59 C62 C64 128.5(7) . . . . ?
C60 C61 C66 C68 -63.5(8) . . . . ?
C56 C61 C66 C68 119.7(6) . . . . ?
Ti4 O7 C67 C72 59.6(10) . . . . ?
Ti4 O7 C67 C68 -120.2(6) . . . . ?
O7 C67 C68 C69 175.3(6) . . . . ?
C72 C67 C68 C69 -4.5(10) . . . . ?
O7 C67 C68 C66 -4.1(9) . . . . ?
C72 C67 C68 C66 176.1(6) . . . . ?
C61 C66 C68 C69 84.8(8) . . . . ?
C61 C66 C68 C67 -95.8(7) . . . . ?
C67 C68 C69 C70 2.9(10) . . . . ?
C66 C68 C69 C70 -177.8(6) . . . . ?
C68 C69 C70 C71 0.1(11) . . . . ?
C68 C69 C70 C73 -176.8(7) . . . . ?
C69 C70 C71 C72 -1.7(11) . . . . ?
C73 C70 C71 C72 175.2(7) . . . . ?
C70 C71 C72 C67 0.1(11) . . . . ?
C70 C71 C72 C77 -175.6(7) . . . . ?
O7 C67 C72 C71 -176.7(6) . . . . ?
C68 C67 C72 C71 3.1(10) . . . . ?
O7 C67 C72 C77 -1.1(10) . . . . ?
C68 C67 C72 C77 178.7(6) . . . . ?
C71 C70 C73 C76X -98.6(18) . . . . ?
C69 C70 C73 C76X 78.2(18) . . . . ?
C71 C70 C73 C75 176.5(15) . . . . ?
C69 C70 C73 C75 -6.8(16) . . . . ?
C71 C70 C73 C74 47.3(13) . . . . ?
C69 C70 C73 C74 -136.0(11) . . . . ?
C71 C70 C73 C74X 28.7(16) . . . . ?
C69 C70 C73 C74X -154.6(15) . . . . ?
C71 C70 C73 C75X 139.4(19) . . . . ?
C69 C70 C73 C75X -43.9(19) . . . . ?
C71 C70 C73 C76 -71.7(14) . . . . ?
C69 C70 C73 C76 105.0(13) . . . . ?
C71 C72 C77 C79 80.0(8) . . . . ?
C67 C72 C77 C79 -95.5(7) . . . . ?
Ti4 O8 C78 C79 -42.8(14) . . . . ?
Ti4 O8 C78 C83 136.2(10) . . . . ?
O8 C78 C79 C80 -179.9(5) . . . . ?
C83 C78 C79 C80 1.2(9) . . . . ?
O8 C78 C79 C77 5.4(9) . . . . ?
C83 C78 C79 C77 -173.6(6) . . . . ?
C72 C77 C79 C78 83.0(7) . . . . ?
C72 C77 C79 C80 -91.7(7) . . . . ?
C78 C79 C80 C81 -3.3(9) . . . . ?
C77 C79 C80 C81 171.6(6) . . . . ?
C79 C80 C81 C82 3.1(9) . . . . ?
C79 C80 C81 C84 -172.3(6) . . . . ?
C80 C81 C82 C83 -0.8(10) . . . . ?
C84 C81 C82 C83 174.6(6) . . . . ?
C81 C82 C83 C78 -1.2(10) . . . . ?
C81 C82 C83 C88 179.8(6) . . . . ?
O8 C78 C83 C82 -178.0(5) . . . . ?
C79 C78 C83 C82 1.0(9) . . . . ?
O8 C78 C83 C88 1.1(9) . . . . ?
C79 C78 C83 C88 -180.0(6) . . . . ?
C82 C81 C84 C87 -66.4(8) . . . . ?
C80 C81 C84 C87 108.9(7) . . . . ?
C82 C81 C84 C85 52.3(8) . . . . ?
C80 C81 C84 C85 -132.5(6) . . . . ?
C82 C81 C84 C86 174.4(6) . . . . ?
C80 C81 C84 C86 -10.3(9) . . . . ?
C1 C2 C88 C83 81.3(7) . . . . ?
C3 C2 C88 C83 -92.5(8) . . . . ?
C82 C83 C88 C2 49.3(8) . . . . ?
C78 C83 C88 C2 -129.7(6) . . . . ?
O10 Ti5 O9 C89 34.5(10) . . . . ?
F13 Ti5 O9 C89 133.5(10) . . . . ?
F14 Ti5 O9 C89 -100.5(13) . . . . ?
F15 Ti5 O9 C89 -137.1(10) . . . . ?
F11 Ti5 O9 C89 -53.5(10) . . . . ?
O9 Ti5 O10 C100 -41.7(6) . . . . ?
F13 Ti5 O10 C100 -140.8(6) . . . . ?
F14 Ti5 O10 C100 130.2(6) . . . . ?
F15 Ti5 O10 C100 92.0(10) . . . . ?
F11 Ti5 O10 C100 46.8(6) . . . . ?
O12 Ti6 O11 C111 37.9(7) . . . . ?
F16 Ti6 O11 C111 136.6(7) . . . . ?
F14 Ti6 O11 C111 -134.1(7) . . . . ?
F17 Ti6 O11 C111 -83.5(11) . . . . ?
F9 Ti6 O11 C111 -52.7(7) . . . . ?
O11 Ti6 O12 C122 -27.1(9) . . . . ?
F16 Ti6 O12 C122 -127.1(9) . . . . ?
F14 Ti6 O12 C122 105.9(12) . . . . ?
F17 Ti6 O12 C122 142.7(9) . . . . ?
F9 Ti6 O12 C122 59.8(9) . . . . ?
O14 Ti7 O13 C133 -35.3(7) . . . . ?
F18 Ti7 O13 C133 -134.7(7) . . . . ?
F17 Ti7 O13 C133 54.3(7) . . . . ?
F10 Ti7 O13 C133 139.5(7) . . . . ?
O13 Ti7 O14 C144 33.4(10) . . . . ?
F18 Ti7 O14 C144 132.0(9) . . . . ?
F17 Ti7 O14 C144 -56.6(10) . . . . ?
F19 Ti7 O14 C144 -141.5(10) . . . . ?
O16 Ti8 O15 C155 -47.3(8) . . . . ?
F20 Ti8 O15 C155 -144.1(8) . . . . ?
F15 Ti8 O15 C155 42.4(8) . . . . ?
F19 Ti8 O15 C155 129.9(8) . . . . ?
O15 Ti8 O16 C166 42.6(7) . . . . ?
F20 Ti8 O16 C166 142.9(7) . . . . ?
F15 Ti8 O16 C166 -47.4(7) . . . . ?
F12 Ti8 O16 C166 -131.7(7) . . . . ?
Ti5 O9 C89 C94 -65.0(12) . . . . ?
Ti5 O9 C89 C90 116.9(10) . . . . ?
O9 C89 C90 C91 176.5(5) . . . . ?
C94 C89 C90 C91 -1.5(9) . . . . ?
O9 C89 C90 C176 -2.3(9) . . . . ?
C94 C89 C90 C176 179.7(6) . . . . ?
C89 C90 C91 C92 -2.8(10) . . . . ?
C176 C90 C91 C92 175.9(6) . . . . ?
C90 C91 C92 C93 5.4(10) . . . . ?
C90 C91 C92 C95 -175.3(6) . . . . ?
C91 C92 C93 C94 -3.8(10) . . . . ?
C95 C92 C93 C94 176.8(6) . . . . ?
C92 C93 C94 C89 -0.2(10) . . . . ?
C92 C93 C94 C99 174.2(6) . . . . ?
O9 C89 C94 C93 -175.1(5) . . . . ?
C90 C89 C94 C93 3.0(10) . . . . ?
O9 C89 C94 C99 10.5(9) . . . . ?
C90 C89 C94 C99 -171.4(6) . . . . ?
C93 C92 C95 C98 60.1(11) . . . . ?
C91 C92 C95 C98 -119.2(10) . . . . ?
C93 C92 C95 C97 -65.6(11) . . . . ?
C91 C92 C95 C97 115.1(10) . . . . ?
C93 C92 C95 C96 177.3(8) . . . . ?
C91 C92 C95 C96 -2.0(11) . . . . ?
C93 C94 C99 C101 -93.7(7) . . . . ?
C89 C94 C99 C101 80.5(8) . . . . ?
Ti5 O10 C100 C101 74.7(8) . . . . ?
Ti5 O10 C100 C105 -106.5(7) . . . . ?
O10 C100 C101 C102 178.0(6) . . . . ?
C105 C100 C101 C102 -0.7(10) . . . . ?
O10 C100 C101 C99 -5.2(10) . . . . ?
C105 C100 C101 C99 176.1(6) . . . . ?
C94 C99 C101 C102 82.5(8) . . . . ?
C94 C99 C101 C100 -94.3(8) . . . . ?
C100 C101 C102 C103 1.8(11) . . . . ?
C99 C101 C102 C103 -175.0(7) . . . . ?
C101 C102 C103 C104 -1.2(11) . . . . ?
C101 C102 C103 C106 -179.3(7) . . . . ?
C102 C103 C104 C105 -0.6(11) . . . . ?
C106 C103 C104 C105 177.6(7) . . . . ?
C103 C104 C105 C100 1.6(10) . . . . ?
C103 C104 C105 C110 -175.9(6) . . . . ?
O10 C100 C105 C104 -179.7(6) . . . . ?
C101 C100 C105 C104 -0.9(10) . . . . ?
O10 C100 C105 C110 -2.2(10) . . . . ?
C101 C100 C105 C110 176.6(6) . . . . ?
C104 C103 C106 C107 178.0(7) . . . . ?
C102 C103 C106 C107 -3.9(11) . . . . ?
C104 C103 C106 C109 58.5(9) . . . . ?
C102 C103 C106 C109 -123.4(8) . . . . ?
C104 C103 C106 C108 -62.1(9) . . . . ?
C102 C103 C106 C108 116.0(8) . . . . ?
C104 C105 C110 C112 82.8(8) . . . . ?
C100 C105 C110 C112 -94.7(8) . . . . ?
Ti6 O11 C111 C112 108.1(7) . . . . ?
Ti6 O11 C111 C116 -74.0(9) . . . . ?
O11 C111 C112 C113 175.6(5) . . . . ?
C116 C111 C112 C113 -2.2(9) . . . . ?
O11 C111 C112 C110 -5.4(9) . . . . ?
C116 C111 C112 C110 176.8(5) . . . . ?
C105 C110 C112 C113 -73.3(8) . . . . ?
C105 C110 C112 C111 107.7(7) . . . . ?
C111 C112 C113 C114 -2.9(10) . . . . ?
C110 C112 C113 C114 178.1(6) . . . . ?
C112 C113 C114 C115 5.6(10) . . . . ?
C112 C113 C114 C117 -175.9(6) . . . . ?
C113 C114 C115 C116 -3.4(10) . . . . ?
C117 C114 C115 C116 178.1(6) . . . . ?
C114 C115 C116 C111 -1.4(10) . . . . ?
C114 C115 C116 C121 175.9(6) . . . . ?
O11 C111 C116 C115 -173.6(5) . . . . ?
C112 C111 C116 C115 4.2(9) . . . . ?
O11 C111 C116 C121 9.0(8) . . . . ?
C112 C111 C116 C121 -173.1(6) . . . . ?
C115 C114 C117 C119 -52.7(9) . . . . ?
C113 C114 C117 C119 128.9(8) . . . . ?
C115 C114 C117 C19X -8.4(15) . . . . ?
C113 C114 C117 C19X 173.2(13) . . . . ?
C115 C114 C117 C20X 119.4(14) . . . . ?
C113 C114 C117 C20X -59.0(14) . . . . ?
C115 C114 C117 C118 -179.1(9) . . . . ?
C113 C114 C117 C118 2.5(11) . . . . ?
C115 C114 C117 C18X -126.3(14) . . . . ?
C113 C114 C117 C18X 55.3(16) . . . . ?
C115 C114 C117 C120 64.3(10) . . . . ?
C113 C114 C117 C120 -114.1(8) . . . . ?
C115 C116 C121 C123 -89.2(8) . . . . ?
C111 C116 C121 C123 88.0(7) . . . . ?
Ti6 O12 C122 C127 -122.3(8) . . . . ?
Ti6 O12 C122 C123 57.0(11) . . . . ?
O12 C122 C123 C124 177.0(5) . . . . ?
C127 C122 C123 C124 -3.8(9) . . . . ?
O12 C122 C123 C121 -3.4(9) . . . . ?
C127 C122 C123 C121 175.9(6) . . . . ?
C116 C121 C123 C122 -89.3(8) . . . . ?
C116 C121 C123 C124 90.4(7) . . . . ?
C122 C123 C124 C125 2.8(9) . . . . ?
C121 C123 C124 C125 -176.9(6) . . . . ?
C123 C124 C125 C126 -0.1(9) . . . . ?
C123 C124 C125 C128 -177.4(6) . . . . ?
C124 C125 C126 C127 -1.9(9) . . . . ?
C128 C125 C126 C127 175.5(6) . . . . ?
C125 C126 C127 C122 1.0(9) . . . . ?
C125 C126 C127 C132 179.8(6) . . . . ?
O12 C122 C127 C126 -178.8(5) . . . . ?
C123 C122 C127 C126 2.0(9) . . . . ?
O12 C122 C127 C132 2.4(9) . . . . ?
C123 C122 C127 C132 -176.9(6) . . . . ?
C124 C125 C128 C131 -132.9(8) . . . . ?
C126 C125 C128 C131 49.8(9) . . . . ?
C124 C125 C128 C130 107.5(8) . . . . ?
C126 C125 C128 C130 -69.7(9) . . . . ?
C124 C125 C128 C129 -10.4(10) . . . . ?
C126 C125 C128 C129 172.3(7) . . . . ?
C126 C127 C132 C134 96.3(7) . . . . ?
C122 C127 C132 C134 -84.9(7) . . . . ?
Ti7 O13 C133 C134 -112.3(7) . . . . ?
Ti7 O13 C133 C138 68.1(9) . . . . ?
O13 C133 C134 C135 -176.2(5) . . . . ?
C138 C133 C134 C135 3.4(9) . . . . ?
O13 C133 C134 C132 -1.4(9) . . . . ?
C138 C133 C134 C132 178.2(6) . . . . ?
C127 C132 C134 C135 -42.3(8) . . . . ?
C127 C132 C134 C133 143.1(6) . . . . ?
C133 C134 C135 C136 -0.5(9) . . . . ?
C132 C134 C135 C136 -175.4(6) . . . . ?
C134 C135 C136 C137 -1.3(10) . . . . ?
C134 C135 C136 C139 176.9(6) . . . . ?
C135 C136 C137 C138 0.3(10) . . . . ?
C139 C136 C137 C138 -177.9(6) . . . . ?
C136 C137 C138 C133 2.4(10) . . . . ?
C136 C137 C138 C143 -177.5(6) . . . . ?
O13 C133 C138 C137 175.4(6) . . . . ?
C134 C133 C138 C137 -4.3(9) . . . . ?
O13 C133 C138 C143 -4.8(9) . . . . ?
C134 C133 C138 C143 175.6(6) . . . . ?
C137 C136 C139 C140 177.5(7) . . . . ?
C135 C136 C139 C140 -0.5(10) . . . . ?
C137 C136 C139 C141 -60.9(9) . . . . ?
C135 C136 C139 C141 121.0(7) . . . . ?
C137 C136 C139 C142 58.7(8) . . . . ?
C135 C136 C139 C142 -119.3(7) . . . . ?
C137 C138 C143 C145 86.0(7) . . . . ?
C133 C138 C143 C145 -93.9(7) . . . . ?
Ti7 O14 C144 C149 112.9(9) . . . . ?
Ti7 O14 C144 C145 -68.4(12) . . . . ?
O14 C144 C145 C146 -172.7(6) . . . . ?
C149 C144 C145 C146 6.0(10) . . . . ?
O14 C144 C145 C143 12.2(9) . . . . ?
C149 C144 C145 C143 -169.1(6) . . . . ?
C138 C143 C145 C146 -93.7(8) . . . . ?
C138 C143 C145 C144 81.2(8) . . . . ?
C144 C145 C146 C147 -0.8(11) . . . . ?
C143 C145 C146 C147 174.1(7) . . . . ?
C145 C146 C147 C148 -4.3(11) . . . . ?
C145 C146 C147 C150 177.2(7) . . . . ?
C146 C147 C148 C149 4.7(11) . . . . ?
C150 C147 C148 C149 -176.9(7) . . . . ?
C147 C148 C149 C144 0.2(10) . . . . ?
C147 C148 C149 C154 -176.8(6) . . . . ?
O14 C144 C149 C148 173.1(6) . . . . ?
C145 C144 C149 C148 -5.6(10) . . . . ?
O14 C144 C149 C154 -9.9(9) . . . . ?
C145 C144 C149 C154 171.4(6) . . . . ?
C146 C147 C150 C152 -170.7(8) . . . . ?
C148 C147 C150 C152 10.9(11) . . . . ?
C146 C147 C150 C151 67.9(10) . . . . ?
C148 C147 C150 C151 -110.5(8) . . . . ?
C146 C147 C150 C153 -51.4(9) . . . . ?
C148 C147 C150 C153 130.3(8) . . . . ?
C148 C149 C154 C156 -63.2(9) . . . . ?
C144 C149 C154 C156 119.9(7) . . . . ?
Ti8 O15 C155 C156 -104.6(8) . . . . ?
Ti8 O15 C155 C160 75.5(10) . . . . ?
O15 C155 C156 C157 177.4(6) . . . . ?
C160 C155 C156 C157 -2.7(10) . . . . ?
O15 C155 C156 C154 -3.9(10) . . . . ?
C160 C155 C156 C154 176.0(6) . . . . ?
C149 C154 C156 C157 79.5(8) . . . . ?
C149 C154 C156 C155 -99.2(8) . . . . ?
C155 C156 C157 C158 3.2(10) . . . . ?
C154 C156 C157 C158 -175.5(6) . . . . ?
C156 C157 C158 C159 -0.4(10) . . . . ?
C156 C157 C158 C161 178.1(7) . . . . ?
C157 C158 C159 C160 -3.1(10) . . . . ?
C161 C158 C159 C160 178.4(7) . . . . ?
C158 C159 C160 C155 3.6(10) . . . . ?
C158 C159 C160 C165 -172.7(6) . . . . ?
O15 C155 C160 C159 179.3(6) . . . . ?
C156 C155 C160 C159 -0.5(10) . . . . ?
O15 C155 C160 C165 -4.4(10) . . . . ?
C156 C155 C160 C165 175.7(6) . . . . ?
C159 C158 C161 C162 -173.8(8) . . . . ?
C157 C158 C161 C162 7.8(11) . . . . ?
C159 C158 C161 C163 68.7(9) . . . . ?
C157 C158 C161 C163 -109.7(8) . . . . ?
C159 C158 C161 C164 -51.9(10) . . . . ?
C157 C158 C161 C164 129.6(8) . . . . ?
C159 C160 C165 C167 86.2(8) . . . . ?
C155 C160 C165 C167 -90.0(7) . . . . ?
Ti8 O16 C166 C167 -72.8(10) . . . . ?
Ti8 O16 C166 C171 108.9(8) . . . . ?
O16 C166 C167 C168 -180.0(7) . . . . ?
C171 C166 C167 C168 -1.7(12) . . . . ?
O16 C166 C167 C165 8.8(11) . . . . ?
C171 C166 C167 C165 -173.0(7) . . . . ?
C160 C165 C167 C166 88.1(9) . . . . ?
C160 C165 C167 C168 -83.3(8) . . . . ?
C166 C167 C168 C169 0.6(13) . . . . ?
C165 C167 C168 C169 172.2(8) . . . . ?
C167 C168 C169 C170 0.5(13) . . . . ?
C167 C168 C169 C172 176.9(8) . . . . ?
C168 C169 C170 C171 -0.5(12) . . . . ?
C172 C169 C170 C171 -177.0(8) . . . . ?
C167 C166 C171 C170 1.6(11) . . . . ?
O16 C166 C171 C170 179.9(6) . . . . ?
C167 C166 C171 C176 -178.6(7) . . . . ?
O16 C166 C171 C176 -0.3(10) . . . . ?
C169 C170 C171 C166 -0.5(11) . . . . ?
C169 C170 C171 C176 179.8(7) . . . . ?
C170 C169 C172 C175 81.1(10) . . . . ?
C168 C169 C172 C175 -95.1(10) . . . . ?
C170 C169 C172 C173 -157.5(8) . . . . ?
C168 C169 C172 C173 26.3(12) . . . . ?
C170 C169 C172 C174 -38.5(12) . . . . ?
C168 C169 C172 C174 145.2(9) . . . . ?
C91 C90 C176 C171 -95.2(7) . . . . ?
C89 C90 C176 C171 83.5(7) . . . . ?
C166 C171 C176 C90 -143.8(7) . . . . ?
C170 C171 C176 C90 35.9(9) . . . . ?
Na2 N2 C179 C180 -154(4) . . . . ?
