#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:40:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178662 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/73/4077348.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_4077348
loop_
_publ_author_name
'Burlakov, V. V.'
'Arndt, P.'
'Baumann, W.'
'Spannenberg, A.'
'Rosenthal, U.'
'Letov, A. V.'
'Lyssenko, K. A.'
'Korlyukov, A. A.'
'Strunkina, L. I.'
'Minacheva, M. Kh.'
'Shur, V. B.'
_publ_section_title
;
 Synthesis and X-ray Crystal Structure Determination of New Zwitterionic
 Complexes of Titanocene
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4072
_journal_paper_doi               10.1021/om0103052
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C56 H18 B2 F30 O Ti2, 2(C7 H16)'
_chemical_formula_sum            'C70 H34 B2 F30 O Ti2'
_chemical_formula_weight         1578.39
_chemical_melting_point          '517-519 K with decomposition'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.198(3)
_cell_length_b                   45.383(13)
_cell_length_c                   24.336(7)
_cell_measurement_reflns_used    328
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     12364(6)
_computing_cell_refinement       'Bruker SMART and SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.1612
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            121271
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs programe'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6288
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2008
_refine_ls_number_reflns         28451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          1.175
_refine_ls_shift/su_mean         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                10509
_reflns_number_total             28451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0103052.cif
_cod_data_source_block           sample4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077348
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.08072(6) 0.479551(13) 0.22584(3) 0.03255(17) Uani 1 1 d . . .
O1 O 0.12904(18) 0.44205(4) 0.20722(9) 0.0322(6) Uani 1 1 d . . .
C1 C 0.2030(3) 0.52127(7) 0.19916(14) 0.0313(9) Uani 1 1 d . . .
B1 B 0.3071(4) 0.54022(8) 0.23240(17) 0.0323(11) Uani 1 1 d . . .
Ti2 Ti 0.18201(6) 0.405810(13) 0.18545(3) 0.03491(18) Uani 1 1 d . . .
C2 C 0.2274(3) 0.49601(7) 0.16674(14) 0.0338(9) Uani 1 1 d . . .
H2A H 0.3065 0.4870 0.1636 0.041 Uiso 1 1 calc R . .
B2 B 0.5117(3) 0.39900(8) 0.20388(17) 0.0290(10) Uani 1 1 d . . .
C3 C 0.1268(3) 0.48819(8) 0.13438(15) 0.0411(10) Uani 1 1 d . . .
H3A H 0.1246 0.4736 0.1046 0.049 Uiso 1 1 calc R . .
C4 C 0.0337(3) 0.50719(8) 0.14836(15) 0.0423(10) Uani 1 1 d . . .
H4A H -0.0448 0.5085 0.1299 0.051 Uiso 1 1 calc R . .
C5 C 0.0817(3) 0.52732(7) 0.18663(15) 0.0369(9) Uani 1 1 d . . .
H5A H 0.0378 0.5442 0.2012 0.044 Uiso 1 1 calc R . .
C6 C -0.0197(3) 0.49108(8) 0.30780(15) 0.0393(10) Uani 1 1 d . . .
H6A H 0.0128 0.5028 0.3386 0.047 Uiso 1 1 calc R . .
C7 C -0.0158(3) 0.46003(8) 0.30329(15) 0.0376(10) Uani 1 1 d . . .
H7A H 0.0203 0.4466 0.3305 0.045 Uiso 1 1 calc R . .
C8 C -0.0839(3) 0.45176(7) 0.25826(15) 0.0337(9) Uani 1 1 d . . .
H8A H -0.1041 0.4315 0.2477 0.040 Uiso 1 1 calc R . .
C9 C -0.1278(3) 0.47756(8) 0.23234(15) 0.0388(10) Uani 1 1 d . . .
H9A H -0.1856 0.4783 0.2015 0.047 Uiso 1 1 calc R . .
C10 C -0.0905(3) 0.50160(8) 0.26485(16) 0.0393(10) Uani 1 1 d . . .
H10A H -0.1161 0.5221 0.2598 0.047 Uiso 1 1 calc R . .
C11 C 0.3753(3) 0.39237(7) 0.22379(14) 0.0334(9) Uani 1 1 d . . .
C12 C 0.3048(3) 0.36687(8) 0.21951(15) 0.0406(10) Uani 1 1 d . . .
H12A H 0.3256 0.3491 0.1988 0.049 Uiso 1 1 calc R . .
C13 C 0.2038(3) 0.36972(8) 0.25322(16) 0.0454(11) Uani 1 1 d . . .
H13A H 0.1460 0.3542 0.2611 0.054 Uiso 1 1 calc R . .
C14 C 0.2114(3) 0.39710(8) 0.27917(15) 0.0428(10) Uani 1 1 d . . .
H14A H 0.1603 0.4041 0.3086 0.051 Uiso 1 1 calc R . .
C15 C 0.3148(3) 0.41120(7) 0.26040(14) 0.0331(9) Uani 1 1 d . . .
H15A H 0.3458 0.4301 0.2742 0.040 Uiso 1 1 calc R . .
C16 C 0.0979(5) 0.40510(13) 0.09461(19) 0.0754(16) Uani 1 1 d . . .
H16A H 0.1230 0.4176 0.0641 0.090 Uiso 1 1 calc R . .
C17 C 0.1419(4) 0.37718(14) 0.1066(2) 0.083(2) Uani 1 1 d . . .
H17A H 0.2009 0.3664 0.0854 0.100 Uiso 1 1 calc R . .
C18 C 0.0729(4) 0.36565(9) 0.1483(2) 0.0663(14) Uani 1 1 d . . .
H18A H 0.0745 0.3453 0.1618 0.080 Uiso 1 1 calc R . .
C19 C -0.0077(3) 0.38735(9) 0.16250(16) 0.0424(10) Uani 1 1 d . . .
H19A H -0.0732 0.3849 0.1881 0.051 Uiso 1 1 calc R . .
C20 C 0.0069(4) 0.41090(9) 0.12807(18) 0.0491(11) Uani 1 1 d . . .
H20A H -0.0447 0.4283 0.1260 0.059 Uiso 1 1 calc R . .
C21 C 0.3522(3) 0.52493(7) 0.29074(15) 0.0334(9) Uani 1 1 d . . .
F22 F 0.23059(16) 0.48109(4) 0.28494(8) 0.0389(5) Uani 1 1 d . . .
C22 C 0.3155(3) 0.49848(7) 0.31274(15) 0.0319(9) Uani 1 1 d . . .
F23 F 0.31325(18) 0.45945(4) 0.37738(8) 0.0502(6) Uani 1 1 d . . .
C23 C 0.3552(3) 0.48588(8) 0.36052(15) 0.0338(9) Uani 1 1 d . . .
F24 F 0.4850(2) 0.48829(5) 0.43807(9) 0.0610(7) Uani 1 1 d . . .
C24 C 0.4410(4) 0.50024(9) 0.39137(16) 0.0426(10) Uani 1 1 d . . .
F25 F 0.5701(2) 0.54060(5) 0.40191(9) 0.0658(7) Uani 1 1 d . . .
C25 C 0.4823(4) 0.52658(9) 0.37305(17) 0.0457(11) Uani 1 1 d . . .
F26 F 0.48556(18) 0.56422(4) 0.30851(9) 0.0555(6) Uani 1 1 d . . .
C26 C 0.4377(3) 0.53831(8) 0.32505(16) 0.0384(10) Uani 1 1 d . . .
C27 C 0.4151(3) 0.54141(7) 0.18693(15) 0.0332(9) Uani 1 1 d . . .
F28 F 0.57476(17) 0.52065(4) 0.24066(9) 0.0487(6) Uani 1 1 d . . .
C28 C 0.5318(4) 0.53204(7) 0.19253(16) 0.0372(10) Uani 1 1 d . . .
F29 F 0.72789(19) 0.52366(4) 0.16064(10) 0.0638(7) Uani 1 1 d . . .
C29 C 0.6150(4) 0.53322(8) 0.15130(18) 0.0436(10) Uani 1 1 d . . .
F30 F 0.6624(2) 0.54647(4) 0.06111(9) 0.0671(7) Uani 1 1 d . . .
C30 C 0.5836(4) 0.54457(8) 0.10139(18) 0.0461(11) Uani 1 1 d . . .
F31 F 0.4351(2) 0.56566(5) 0.04327(9) 0.0602(6) Uani 1 1 d . . .
C31 C 0.4676(4) 0.55417(8) 0.09246(16) 0.0422(10) Uani 1 1 d . . .
F32 F 0.27815(19) 0.56360(4) 0.12367(8) 0.0492(6) Uani 1 1 d . . .
C32 C 0.3886(3) 0.55271(7) 0.13453(16) 0.0355(9) Uani 1 1 d . . .
C33 C 0.2603(3) 0.57360(7) 0.24752(14) 0.0343(9) Uani 1 1 d . . .
F34 F 0.09573(17) 0.55415(4) 0.29429(8) 0.0455(6) Uani 1 1 d . . .
C34 C 0.1576(3) 0.57809(7) 0.27703(14) 0.0376(10) Uani 1 1 d . . .
F35 F 0.0085(2) 0.60709(4) 0.31880(9) 0.0581(6) Uani 1 1 d . . .
C35 C 0.1114(4) 0.60505(8) 0.29106(15) 0.0450(11) Uani 1 1 d . . .
F36 F 0.1268(2) 0.65674(4) 0.28950(10) 0.0739(8) Uani 1 1 d . . .
C36 C 0.1699(4) 0.62998(8) 0.27645(16) 0.0474(11) Uani 1 1 d . . .
F37 F 0.3356(2) 0.65200(5) 0.23599(10) 0.0856(9) Uani 1 1 d . . .
C37 C 0.2734(4) 0.62738(8) 0.24893(17) 0.0555(12) Uani 1 1 d . . .
F38 F 0.42165(19) 0.60017(4) 0.20880(9) 0.0620(7) Uani 1 1 d . . .
C38 C 0.3171(4) 0.60007(8) 0.23519(16) 0.0455(11) Uani 1 1 d . . .
C39 C 0.5223(3) 0.42454(7) 0.15617(14) 0.0294(9) Uani 1 1 d . . .
F40 F 0.31413(16) 0.42855(4) 0.13227(7) 0.0372(5) Uani 1 1 d . . .
C40 C 0.4318(3) 0.43668(7) 0.12426(14) 0.0299(9) Uani 1 1 d . . .
F41 F 0.35102(17) 0.46785(4) 0.05488(8) 0.0456(6) Uani 1 1 d . . .
C41 C 0.4458(3) 0.45722(7) 0.08318(15) 0.0323(9) Uani 1 1 d . . .
F42 F 0.57795(17) 0.48656(4) 0.03248(8) 0.0477(6) Uani 1 1 d . . .
C42 C 0.5599(3) 0.46654(7) 0.07224(15) 0.0348(9) Uani 1 1 d . . .
F43 F 0.76602(18) 0.46452(4) 0.09189(8) 0.0501(6) Uani 1 1 d . . .
C43 C 0.6545(3) 0.45523(8) 0.10204(15) 0.0342(9) Uani 1 1 d . . .
F44 F 0.73217(16) 0.42410(4) 0.16899(8) 0.0392(5) Uani 1 1 d . . .
C44 C 0.6341(3) 0.43477(7) 0.14152(15) 0.0328(9) Uani 1 1 d . . .
C45 C 0.5726(3) 0.37042(7) 0.17368(14) 0.0285(9) Uani 1 1 d . . .
F46 F 0.41566(17) 0.37065(4) 0.10672(8) 0.0424(5) Uani 1 1 d . . .
C46 C 0.5204(3) 0.35910(7) 0.12623(16) 0.0345(9) Uani 1 1 d . . .
F47 F 0.51298(18) 0.32869(4) 0.04727(9) 0.0538(6) Uani 1 1 d . . .
C47 C 0.5695(3) 0.33721(8) 0.09361(16) 0.0398(10) Uani 1 1 d . . .
C48 C 0.6780(3) 0.32541(7) 0.11003(16) 0.0379(10) Uani 1 1 d . . .
F49 F 0.84361(18) 0.32533(4) 0.17069(9) 0.0484(6) Uani 1 1 d . . .
C49 C 0.7349(3) 0.33608(7) 0.15529(16) 0.0352(9) Uani 1 1 d . . .
F50 F 0.75091(16) 0.36827(4) 0.22898(8) 0.0388(5) Uani 1 1 d . . .
C50 C 0.6837(3) 0.35832(7) 0.18585(15) 0.0326(9) Uani 1 1 d . . .
C51 C 0.5772(3) 0.40969(7) 0.26067(14) 0.0274(8) Uani 1 1 d . . .
F52 F 0.57002(16) 0.36125(4) 0.29727(8) 0.0399(5) Uani 1 1 d . . .
C52 C 0.5988(3) 0.39050(7) 0.30430(16) 0.0345(9) Uani 1 1 d . . .
F53 F 0.66874(17) 0.37715(4) 0.39350(8) 0.0460(6) Uani 1 1 d . . .
C53 C 0.6488(3) 0.39770(8) 0.35468(15) 0.0307(9) Uani 1 1 d . . .
F54 F 0.71941(19) 0.43499(4) 0.41460(9) 0.0527(6) Uani 1 1 d . . .
C54 C 0.6743(3) 0.42703(8) 0.36585(15) 0.0319(9) Uani 1 1 d . . .
F55 F 0.67398(17) 0.47614(4) 0.33634(8) 0.0448(6) Uani 1 1 d . . .
C55 C 0.6498(3) 0.44749(7) 0.32548(16) 0.0340(9) Uani 1 1 d . . .
F56 F 0.57814(17) 0.46100(4) 0.24016(8) 0.0432(5) Uani 1 1 d . . .
C56 C 0.6033(3) 0.43897(8) 0.27575(15) 0.0333(9) Uani 1 1 d . . .
F68 F 0.72648(17) 0.30387(4) 0.07931(9) 0.0541(6) Uani 1 1 d . . .
Ti1' Ti -0.51152(6) 0.716407(13) 0.52280(3) 0.03723(18) Uani 1 1 d . . .
O1' O -0.46798(18) 0.67893(4) 0.50102(9) 0.0358(6) Uani 1 1 d . . .
B1' B -0.2753(4) 0.77429(8) 0.52685(16) 0.0305(10) Uani 1 1 d . . .
C1' C -0.3861(3) 0.75703(7) 0.49563(14) 0.0321(9) Uani 1 1 d . . .
Ti2' Ti -0.42160(6) 0.641840(14) 0.48076(3) 0.03941(19) Uani 1 1 d . . .
C2' C -0.3733(3) 0.73251(7) 0.45911(14) 0.0349(9) Uani 1 1 d . . .
H2'A H -0.2974 0.7226 0.4521 0.042 Uiso 1 1 calc R . .
B2' B -0.0917(4) 0.63375(8) 0.50009(18) 0.0354(11) Uani 1 1 d . . .
C3' C -0.4797(3) 0.72688(8) 0.43035(15) 0.0411(10) Uani 1 1 d . . .
H3'A H -0.4906 0.7133 0.3994 0.049 Uiso 1 1 calc R . .
C4' C -0.5645(3) 0.74676(8) 0.44983(16) 0.0405(10) Uani 1 1 d . . .
H4'A H -0.6455 0.7497 0.4346 0.049 Uiso 1 1 calc R . .
C5' C -0.5055(3) 0.76500(7) 0.48910(15) 0.0380(10) Uani 1 1 d . . .
H5'A H -0.5421 0.7820 0.5070 0.046 Uiso 1 1 calc R . .
C6' C -0.6070(4) 0.72954(9) 0.60524(18) 0.0562(12) Uani 1 1 d . . .
H6'A H -0.5735 0.7423 0.6343 0.067 Uiso 1 1 calc R . .
C7' C -0.6822(4) 0.73846(9) 0.56240(19) 0.0527(12) Uani 1 1 d . . .
H7'A H -0.7102 0.7586 0.5558 0.063 Uiso 1 1 calc R . .
C8' C -0.7195(3) 0.71329(9) 0.53275(18) 0.0546(12) Uani 1 1 d . . .
H8'A H -0.7797 0.7128 0.5028 0.065 Uiso 1 1 calc R . .
C9' C -0.6707(3) 0.68892(8) 0.56010(18) 0.0480(11) Uani 1 1 d . . .
H9'A H -0.6892 0.6683 0.5515 0.058 Uiso 1 1 calc R . .
C10' C -0.6006(4) 0.69840(9) 0.60400(18) 0.0515(12) Uani 1 1 d . . .
H10B H -0.5620 0.6858 0.6319 0.062 Uiso 1 1 calc R . .
C11' C -0.2288(3) 0.62752(7) 0.51949(15) 0.0352(9) Uani 1 1 d . . .
C12' C -0.3023(3) 0.60241(8) 0.51632(16) 0.0447(11) Uani 1 1 d . . .
H12B H -0.2838 0.5842 0.4966 0.054 Uiso 1 1 calc R . .
C13' C -0.4018(3) 0.60667(8) 0.55023(16) 0.0505(12) Uani 1 1 d . . .
H13B H -0.4613 0.5917 0.5591 0.061 Uiso 1 1 calc R . .
C14' C -0.3908(3) 0.63424(8) 0.57493(16) 0.0461(11) Uani 1 1 d . . .
H14B H -0.4406 0.6419 0.6042 0.055 Uiso 1 1 calc R . .
C15' C -0.2863(3) 0.64726(7) 0.55572(14) 0.0366(9) Uani 1 1 d . . .
H15B H -0.2530 0.6660 0.5687 0.044 Uiso 1 1 calc R . .
C16' C -0.5145(4) 0.64265(9) 0.39114(17) 0.0519(11) Uani 1 1 d . . .
H16B H -0.4945 0.6559 0.3610 0.062 Uiso 1 1 calc R . .
C17' C -0.4669(3) 0.61398(9) 0.40046(17) 0.0519(12) Uani 1 1 d . . .
H17B H -0.4088 0.6039 0.3775 0.062 Uiso 1 1 calc R . .
C18' C -0.5293(3) 0.60129(9) 0.44310(18) 0.0521(12) Uani 1 1 d . . .
H18B H -0.5230 0.5808 0.4554 0.063 Uiso 1 1 calc R . .
C19' C -0.6111(3) 0.62227(9) 0.46181(18) 0.0576(13) Uani 1 1 d . . .
H19B H -0.6731 0.6188 0.4888 0.069 Uiso 1 1 calc R . .
C20' C -0.6032(3) 0.64674(9) 0.42776(18) 0.0518(12) Uani 1 1 d . . .
H20B H -0.6566 0.6638 0.4285 0.062 Uiso 1 1 calc R . .
C21' C -0.2268(3) 0.75786(7) 0.58349(14) 0.0321(9) Uani 1 1 d . . .
F22' F -0.35446(17) 0.71530(4) 0.57757(8) 0.0439(5) Uani 1 1 d . . .
C22' C -0.2677(3) 0.73197(8) 0.60542(15) 0.0335(9) Uani 1 1 d . . .
F23' F -0.2717(2) 0.69313(5) 0.67061(9) 0.0590(6) Uani 1 1 d . . .
C23' C -0.2285(4) 0.71943(8) 0.65395(16) 0.0416(10) Uani 1 1 d . . .
F24' F -0.1003(2) 0.72165(5) 0.73197(9) 0.0704(7) Uani 1 1 d . . .
C24' C -0.1433(4) 0.73364(9) 0.68524(17) 0.0478(11) Uani 1 1 d . . .
F25' F -0.0177(2) 0.77459(5) 0.69699(9) 0.0696(7) Uani 1 1 d . . .
C25' C -0.1018(4) 0.76011(9) 0.66683(17) 0.0463(11) Uani 1 1 d . . .
F26' F -0.09402(18) 0.79717(4) 0.60201(8) 0.0487(6) Uani 1 1 d . . .
C26' C -0.1424(3) 0.77130(8) 0.61812(16) 0.0390(10) Uani 1 1 d . . .
C27' C -0.3165(3) 0.80728(7) 0.54714(14) 0.0306(9) Uani 1 1 d . . .
F28' F -0.19278(19) 0.83575(4) 0.48915(8) 0.0485(6) Uani 1 1 d . . .
C28' C -0.2734(3) 0.83446(8) 0.52955(15) 0.0374(10) Uani 1 1 d . . .
F29' F -0.26048(19) 0.88634(4) 0.53079(9) 0.0593(7) Uani 1 1 d . . .
C29' C -0.3053(3) 0.86124(8) 0.55136(16) 0.0399(10) Uani 1 1 d . . .
F30' F -0.4127(2) 0.88829(4) 0.61573(9) 0.0635(7) Uani 1 1 d . . .
C30' C -0.3809(4) 0.86230(8) 0.59433(17) 0.0435(10) Uani 1 1 d . . .
F31' F -0.4988(2) 0.83696(4) 0.65717(9) 0.0611(7) Uani 1 1 d . . .
C31' C -0.4252(3) 0.83651(9) 0.61451(16) 0.0434(10) Uani 1 1 d . . .
F32' F -0.44501(17) 0.78574(4) 0.61147(8) 0.0479(6) Uani 1 1 d . . .
C32' C -0.3940(3) 0.81021(8) 0.58964(15) 0.0385(10) Uani 1 1 d . . .
C33' C -0.1723(3) 0.77498(7) 0.47955(14) 0.0289(9) Uani 1 1 d . . .
F34' F -0.31182(17) 0.79754(4) 0.41772(8) 0.0449(5) Uani 1 1 d . . .
C34' C -0.2013(3) 0.78549(7) 0.42722(16) 0.0352(9) Uani 1 1 d . . .
F35' F -0.16532(18) 0.79623(4) 0.33407(9) 0.0532(6) Uani 1 1 d . . .
C35' C -0.1280(4) 0.78482(8) 0.38279(15) 0.0384(10) Uani 1 1 d . . .
F36' F 0.05714(19) 0.77212(4) 0.34600(9) 0.0579(6) Uani 1 1 d . . .
C36' C -0.0155(4) 0.77326(8) 0.38877(18) 0.0426(11) Uani 1 1 d . . .
F37' F 0.13147(18) 0.75212(4) 0.44637(9) 0.0571(6) Uani 1 1 d . . .
C37' C 0.0194(3) 0.76337(7) 0.43878(18) 0.0379(10) Uani 1 1 d . . .
F38' F -0.00845(17) 0.75439(4) 0.53086(9) 0.0436(5) Uani 1 1 d . . .
C38' C -0.0558(3) 0.76431(7) 0.48247(16) 0.0356(10) Uani 1 1 d . . .
C39' C -0.0821(3) 0.65792(7) 0.44934(14) 0.0314(9) Uani 1 1 d . . .
F40' F -0.29024(17) 0.65980(4) 0.42489(8) 0.0427(5) Uani 1 1 d . . .
C40' C -0.1726(3) 0.66832(7) 0.41600(15) 0.0334(9) Uani 1 1 d . . .
F41' F -0.25973(19) 0.69571(4) 0.34233(9) 0.0515(6) Uani 1 1 d . . .
C41' C -0.1624(4) 0.68719(8) 0.37198(15) 0.0376(10) Uani 1 1 d . . .
F42' F -0.03635(19) 0.71499(4) 0.31617(8) 0.0540(6) Uani 1 1 d . . .
C42' C -0.0504(4) 0.69683(8) 0.35890(16) 0.0391(10) Uani 1 1 d . . .
F43' F 0.15660(18) 0.69700(4) 0.37847(8) 0.0498(6) Uani 1 1 d . . .
C43' C 0.0464(3) 0.68719(8) 0.39004(16) 0.0387(10) Uani 1 1 d . . .
F44' F 0.12846(17) 0.65994(4) 0.46174(8) 0.0442(5) Uani 1 1 d . . .
C44' C 0.0292(3) 0.66830(7) 0.43286(15) 0.0333(9) Uani 1 1 d . . .
C45' C -0.0260(3) 0.64549(7) 0.55638(15) 0.0333(9) Uani 1 1 d . . .
F46' F -0.03452(17) 0.59775(4) 0.59576(8) 0.0420(5) Uani 1 1 d . . .
C46' C -0.0052(3) 0.62684(7) 0.60105(16) 0.0320(9) Uani 1 1 d . . .
F47' F 0.06306(17) 0.61508(4) 0.69094(8) 0.0459(6) Uani 1 1 d . . .
C47' C 0.0439(3) 0.63523(8) 0.65033(16) 0.0353(9) Uani 1 1 d . . .
F48' F 0.11886(18) 0.67297(4) 0.70839(9) 0.0522(6) Uani 1 1 d . . .
C48' C 0.0722(3) 0.66428(8) 0.65978(16) 0.0365(10) Uani 1 1 d . . .
F49' F 0.07908(18) 0.71269(4) 0.62612(8) 0.0496(6) Uani 1 1 d . . .
C49' C 0.0525(3) 0.68397(8) 0.61838(17) 0.0403(10) Uani 1 1 d . . .
F50' F -0.01880(18) 0.69614(4) 0.53129(8) 0.0453(6) Uani 1 1 d . . .
C50' C 0.0040(3) 0.67482(8) 0.56898(16) 0.0357(9) Uani 1 1 d . . .
C51' C -0.0290(3) 0.60385(7) 0.47355(14) 0.0317(9) Uani 1 1 d . . .
F52' F -0.19162(17) 0.59761(4) 0.41077(8) 0.0423(5) Uani 1 1 d . . .
C52' C -0.0843(3) 0.58846(7) 0.43174(15) 0.0331(9) Uani 1 1 d . . .
F53' F -0.09861(17) 0.54971(4) 0.36643(8) 0.0445(5) Uani 1 1 d . . .
C53' C -0.0361(3) 0.56394(8) 0.40602(15) 0.0359(9) Uani 1 1 d . . .
F54' F 0.12914(16) 0.53160(4) 0.39733(8) 0.0399(5) Uani 1 1 d . . .
C54' C 0.0779(3) 0.55507(7) 0.42110(14) 0.0303(9) Uani 1 1 d . . .
F55' F 0.25065(17) 0.56156(4) 0.47518(8) 0.0405(5) Uani 1 1 d . . .
C55' C 0.1389(3) 0.57040(7) 0.46103(15) 0.0323(9) Uani 1 1 d . . .
F56' F 0.15383(16) 0.60736(4) 0.52585(8) 0.0396(5) Uani 1 1 d . . .
C56' C 0.0861(3) 0.59396(7) 0.48666(15) 0.0305(9) Uani 1 1 d . . .
C1S C 0.2274(6) 0.86984(12) 0.5029(3) 0.098(2) Uani 1 1 d . . .
C2S C 0.1203(4) 0.85351(12) 0.4891(2) 0.0695(14) Uani 1 1 d . . .
H2SA H 0.0720 0.8580 0.4586 0.083 Uiso 1 1 calc R . .
C3S C 0.0955(5) 0.83122(13) 0.5239(2) 0.0840(18) Uani 1 1 d . . .
H3SA H 0.0247 0.8211 0.5166 0.101 Uiso 1 1 calc R . .
C4S C 0.1661(6) 0.82097(16) 0.5719(5) 0.176(5) Uani 1 1 d . . .
H4SA H 0.1467 0.8053 0.5947 0.211 Uiso 1 1 calc R . .
C5S C 0.2505(7) 0.83578(16) 0.5763(3) 0.132(3) Uani 1 1 d . . .
H5SA H 0.3018 0.8295 0.6046 0.159 Uiso 1 1 calc R . .
C6S C 0.2925(5) 0.86004(14) 0.5504(3) 0.110(2) Uani 1 1 d . . .
H6SA H 0.3608 0.8698 0.5631 0.132 Uiso 1 1 calc R . .
C7S C 0.2598(5) 0.89215(12) 0.4678(3) 0.139(2) Uani 1 1 d . . .
H7SA H 0.3324 0.9011 0.4814 0.208 Uiso 1 1 calc R . .
H7SB H 0.1976 0.9067 0.4659 0.208 Uiso 1 1 calc R . .
H7SC H 0.2721 0.8842 0.4319 0.208 Uiso 1 1 calc R . .
C8S C -0.6359(5) 0.75316(18) 0.7505(2) 0.0905(17) Uani 1 1 d . . .
C9S C -0.5490(7) 0.77290(12) 0.7463(2) 0.0897(18) Uani 1 1 d . . .
H9SA H -0.5667 0.7921 0.7357 0.108 Uiso 1 1 calc R . .
C10S C -0.4355(8) 0.7650(2) 0.7573(3) 0.139(3) Uani 1 1 d . . .
H10C H -0.3744 0.7788 0.7549 0.167 Uiso 1 1 calc R . .
C11S C -0.4084(8) 0.7347(3) 0.7731(3) 0.200(7) Uani 1 1 d . . .
H11A H -0.3313 0.7280 0.7811 0.240 Uiso 1 1 calc R . .
C12S C -0.5021(10) 0.7177(3) 0.7748(4) 0.209(6) Uani 1 1 d . . .
H12C H -0.4894 0.6982 0.7849 0.251 Uiso 1 1 calc R . .
C13S C -0.6120(9) 0.72558(16) 0.7637(3) 0.145(3) Uani 1 1 d . . .
H13C H -0.6733 0.7118 0.7651 0.175 Uiso 1 1 calc R . .
C14S C -0.7597(5) 0.76105(17) 0.7393(3) 0.187(4) Uani 1 1 d . . .
H14C H -0.8096 0.7442 0.7450 0.281 Uiso 1 1 calc R . .
H14D H -0.7688 0.7675 0.7018 0.281 Uiso 1 1 calc R . .
H14E H -0.7825 0.7766 0.7635 0.281 Uiso 1 1 calc R . .
C22S C 0.0130(16) 0.9914(2) 0.5032(6) 0.052(3) Uani 0.50 1 d P . .
C23S C 0.1060(18) 1.0127(3) 0.4923(8) 0.043(4) Uani 0.50 1 d P . .
H23A H 0.1896 1.0082 0.4960 0.060 Uiso 0.50 1 d PR . .
C24S C 0.0713(9) 1.0398(2) 0.4760(4) 0.054(3) Uani 0.50 1 d P . .
H24A H 0.1293 1.0543 0.4663 0.060 Uiso 0.50 1 d PR . .
C25S C -0.049(3) 1.0479(9) 0.4763(13) 0.080(7) Uani 0.50 1 d P . .
H25A H -0.0700 1.0677 0.4660 0.062 Uiso 0.50 1 d PR . .
C26S C -0.1357(9) 1.0293(3) 0.4831(4) 0.057(3) Uani 0.50 1 d P . .
H26A H -0.2185 1.0345 0.4786 0.060 Uiso 0.50 1 d PR . .
C27S C -0.100(2) 1.0013(4) 0.5000(9) 0.061(6) Uani 0.50 1 d P . .
H27A H -0.1585 0.9872 0.5115 0.060 Uiso 0.50 1 d PR . .
C28S C 0.044(3) 0.9603(6) 0.5226(12) 0.085(12) Uani 0.50 1 d P . .
H28A H -0.0264 0.9490 0.5285 0.050 Uiso 0.50 1 d PR . .
H28B H 0.0895 0.9514 0.4939 0.050 Uiso 0.50 1 d PR . .
H28C H 0.0921 0.9610 0.5559 0.050 Uiso 0.50 1 d PR . .
C29S C -0.075(2) 0.5026(4) 0.4895(8) 0.072(8) Uani 0.50 1 d P . .
C30S C 0.008(4) 0.5131(9) 0.5302(15) 0.11(2) Uani 0.50 1 d P . .
H30A H -0.0140 0.5289 0.5541 0.060 Uiso 0.50 1 d PR . .
C31S C 0.120(3) 0.5062(6) 0.5390(9) 0.123(14) Uani 0.50 1 d P . .
H31A H 0.1778 0.5133 0.5655 0.060 Uiso 0.50 1 d PR . .
C32S C 0.168(3) 0.4813(5) 0.5005(11) 0.070(7) Uani 0.50 1 d P . .
H32A H 0.2477 0.4740 0.5048 0.060 Uiso 0.50 1 d PR . .
C33S C 0.0949(13) 0.4701(2) 0.4644(5) 0.054(3) Uani 0.50 1 d P . .
H33A H 0.1192 0.4545 0.4404 0.060 Uiso 0.50 1 d PR . .
C34S C -0.024(3) 0.4807(6) 0.4610(12) 0.044(5) Uani 0.50 1 d P . .
H34A H -0.0736 0.4722 0.4325 0.060 Uiso 0.50 1 d PR . .
C35S C -0.193(2) 0.5109(5) 0.4839(11) 0.076(7) Uani 0.50 1 d P . .
H35A H -0.2378 0.5009 0.4554 0.050 Uiso 0.50 1 d PR . .
H35B H -0.2279 0.5068 0.5188 0.050 Uiso 0.50 1 d PR . .
H35C H -0.1954 0.5318 0.4773 0.050 Uiso 0.50 1 d PR . .
C16S C 0.1799(8) 1.09615(16) 0.3040(3) 0.091(2) Uani 1 1 d . . .
H16D H 0.1850 1.0757 0.3141 0.080 Uiso 1 1 d R A .
C15A C 0.1992(18) 1.1195(5) 0.2757(6) 0.069(6) Uani 0.50 1 d P A 1
C16A C 0.1295(19) 1.1453(6) 0.2884(9) 0.052(5) Uani 0.50 1 d P A 1
H16C H 0.1382 1.1631 0.2699 0.062 Uiso 0.50 1 calc PR A 1
C17A C 0.043(2) 1.1412(6) 0.3330(8) 0.079(8) Uani 0.50 1 d P A 1
H17C H -0.0080 1.1562 0.3443 0.094 Uiso 0.50 1 calc PR A 1
C18A C 0.044(3) 1.1119(10) 0.3578(10) 0.106(13) Uani 0.50 1 d P A 1
H18C H -0.0098 1.1084 0.3857 0.127 Uiso 0.50 1 calc PR A 1
C19A C 0.1117(14) 1.0907(3) 0.3441(7) 0.071(4) Uani 0.50 1 d P A 1
H19C H 0.1116 1.0726 0.3621 0.085 Uiso 0.50 1 calc PR A 1
C21A C 0.2922(15) 1.1238(4) 0.2304(6) 0.087(5) Uani 0.50 1 d P A 1
H21A H 0.3353 1.1058 0.2252 0.130 Uiso 0.50 1 calc PR A 1
H21B H 0.3470 1.1392 0.2411 0.130 Uiso 0.50 1 calc PR A 1
H21C H 0.2519 1.1292 0.1965 0.130 Uiso 0.50 1 calc PR A 1
C15S C 0.085(2) 1.1152(6) 0.3296(9) 0.108(6) Uani 0.50 1 d P A 2
C17S C 0.260(2) 1.1061(8) 0.2658(17) 0.198(17) Uani 0.50 1 d P A 2
H17D H 0.3133 1.0932 0.2494 0.238 Uiso 0.50 1 calc PR A 2
C18S C 0.258(4) 1.1342(7) 0.2534(18) 0.179(19) Uani 0.50 1 d P A 2
H18D H 0.3144 1.1410 0.2290 0.215 Uiso 0.50 1 calc PR A 2
C19S C 0.184(2) 1.1533(5) 0.2726(9) 0.136(9) Uani 0.50 1 d P A 2
H19D H 0.1898 1.1729 0.2618 0.163 Uiso 0.50 1 calc PR A 2
C20S C 0.0907(19) 1.1449(4) 0.3110(8) 0.065(7) Uani 0.50 1 d P A 2
H20C H 0.0363 1.1588 0.3230 0.078 Uiso 0.50 1 calc PR A 2
C21S C 0.001(3) 1.1102(9) 0.3697(11) 0.115(10) Uani 0.50 1 d P A 2
H21E H -0.0428 1.1280 0.3761 0.172 Uiso 0.50 1 calc PR A 2
H21F H 0.0416 1.1042 0.4032 0.172 Uiso 0.50 1 calc PR A 2
H21G H -0.0526 1.0949 0.3577 0.172 Uiso 0.50 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O1 Ti1 F22 88.05(8) . .
O1 Ti1 C4 111.22(12) . .
F22 Ti1 C4 132.43(11) . .
O1 Ti1 C3 81.23(12) . .
F22 Ti1 C3 116.04(11) . .
C4 Ti1 C3 35.11(11) . .
O1 Ti1 C2 85.92(11) . .
F22 Ti1 C2 81.63(11) . .
C4 Ti1 C2 58.23(13) . .
C3 Ti1 C2 35.06(11) . .
O1 Ti1 C9 106.22(11) . .
F22 Ti1 C9 134.98(11) . .
C4 Ti1 C9 82.47(13) . .
C3 Ti1 C9 108.35(14) . .
C2 Ti1 C9 140.44(13) . .
O1 Ti1 C7 89.58(11) . .
F22 Ti1 C7 81.16(11) . .
C4 Ti1 C7 138.78(13) . .
C3 Ti1 C7 159.94(13) . .
C2 Ti1 C7 162.35(13) . .
C9 Ti1 C7 57.13(13) . .
O1 Ti1 C5 137.80(12) . .
F22 Ti1 C5 103.00(11) . .
C4 Ti1 C5 34.82(11) . .
C3 Ti1 C5 57.18(12) . .
C2 Ti1 C5 56.51(12) . .
C9 Ti1 C5 94.40(13) . .
C7 Ti1 C5 132.05(12) . .
O1 Ti1 C6 123.89(11) . .
F22 Ti1 C6 79.15(11) . .
C4 Ti1 C6 117.55(14) . .
C3 Ti1 C6 152.46(13) . .
C2 Ti1 C6 143.46(12) . .
C9 Ti1 C6 57.22(13) . .
C7 Ti1 C6 34.72(11) . .
C5 Ti1 C6 98.27(13) . .
O1 Ti1 C8 80.04(10) . .
F22 Ti1 C8 112.76(11) . .
C4 Ti1 C8 113.21(13) . .
C3 Ti1 C8 126.59(13) . .
C2 Ti1 C8 159.30(13) . .
C9 Ti1 C8 34.75(11) . .
C7 Ti1 C8 33.56(11) . .
C5 Ti1 C8 128.96(12) . .
C6 Ti1 C8 56.77(12) . .
O1 Ti1 C10 136.81(11) . .
F22 Ti1 C10 109.72(11) . .
C4 Ti1 C10 85.86(14) . .
C3 Ti1 C10 120.62(14) . .
C2 Ti1 C10 134.22(12) . .
C9 Ti1 C10 34.57(11) . .
C7 Ti1 C10 56.77(12) . .
C5 Ti1 C10 77.74(13) . .
C6 Ti1 C10 33.80(11) . .
C8 Ti1 C10 56.87(12) . .
O1 Ti1 C1 118.78(11) . .
F22 Ti1 C1 73.89(10) . .
C4 Ti1 C1 58.63(12) . .
C3 Ti1 C1 58.35(12) . .
C2 Ti1 C1 34.63(10) . .
C9 Ti1 C1 127.98(12) . .
C7 Ti1 C1 140.74(12) . .
C5 Ti1 C1 34.17(10) . .
C6 Ti1 C1 109.52(12) . .
C8 Ti1 C1 160.82(12) . .
C10 Ti1 C1 104.09(12) . .
Ti2 O1 Ti1 176.60(13) . .
C5 C1 C2 103.5(3) . .
C5 C1 B1 132.1(3) . .
C2 C1 B1 123.5(3) . .
C5 C1 Ti1 70.37(19) . .
C2 C1 Ti1 68.75(18) . .
B1 C1 Ti1 132.2(2) . .
C1 B1 C21 113.7(3) . .
C1 B1 C33 111.4(3) . .
C21 B1 C33 106.7(3) . .
C1 B1 C27 102.0(3) . .
C21 B1 C27 112.0(3) . .
C33 B1 C27 111.1(3) . .
O1 Ti2 F40 88.66(8) . .
O1 Ti2 C14 84.72(11) . .
F40 Ti2 C14 124.33(11) . .
O1 Ti2 C13 117.07(12) . .
F40 Ti2 C13 132.27(11) . .
C14 Ti2 C13 34.83(11) . .
O1 Ti2 C15 83.38(11) . .
F40 Ti2 C15 89.20(10) . .
C14 Ti2 C15 35.14(11) . .
C13 Ti2 C15 57.89(12) . .
O1 Ti2 C19 95.28(12) . .
F40 Ti2 C19 129.47(11) . .
C14 Ti2 C19 106.18(14) . .
C13 Ti2 C19 89.76(14) . .
C15 Ti2 C19 141.32(13) . .
O1 Ti2 C17 132.49(17) . .
F40 Ti2 C17 84.19(16) . .
C14 Ti2 C17 136.4(2) . .
C13 Ti2 C17 101.8(2) . .
C15 Ti2 C17 143.10(16) . .
C19 Ti2 C17 56.82(14) . .
O1 Ti2 C18 129.46(13) . .
F40 Ti2 C18 118.49(15) . .
C14 Ti2 C18 107.65(16) . .
C13 Ti2 C18 76.89(16) . .
C15 Ti2 C18 133.85(14) . .
C19 Ti2 C18 34.27(12) . .
C17 Ti2 C18 34.37(15) . .
O1 Ti2 C12 139.11(12) . .
F40 Ti2 C12 99.18(10) . .
C14 Ti2 C12 57.71(12) . .
C13 Ti2 C12 35.07(11) . .
C15 Ti2 C12 56.90(12) . .
C19 Ti2 C12 109.35(13) . .
C17 Ti2 C12 88.36(18) . .
C18 Ti2 C12 81.33(14) . .
O1 Ti2 C16 99.03(17) . .
F40 Ti2 C16 73.86(12) . .
C14 Ti2 C16 161.68(15) . .
C13 Ti2 C16 132.75(17) . .
C15 Ti2 C16 162.76(15) . .
C19 Ti2 C16 55.74(14) . .
C17 Ti2 C16 34.08(15) . .
C18 Ti2 C16 56.29(17) . .
C12 Ti2 C16 121.75(18) . .
O1 Ti2 C20 79.36(12) . .
F40 Ti2 C20 99.31(13) . .
C14 Ti2 C20 133.02(15) . .
C13 Ti2 C20 123.42(15) . .
C15 Ti2 C20 160.51(14) . .
C19 Ti2 C20 33.66(12) . .
C17 Ti2 C20 55.87(15) . .
C18 Ti2 C20 56.05(14) . .
C12 Ti2 C20 137.31(13) . .
C16 Ti2 C20 32.75(14) . .
O1 Ti2 C11 114.13(11) . .
F40 Ti2 C11 75.01(10) . .
C14 Ti2 C11 58.34(12) . .
C13 Ti2 C11 58.14(12) . .
C15 Ti2 C11 34.68(10) . .
C19 Ti2 C11 143.36(13) . .
C17 Ti2 C11 109.12(15) . .
C18 Ti2 C11 113.81(13) . .
C12 Ti2 C11 34.06(10) . .
C16 Ti2 C11 133.30(17) . .
C20 Ti2 C11 164.80(14) . .
C3 C2 C1 110.7(3) . .
C3 C2 Ti1 72.4(2) . .
C1 C2 Ti1 76.63(19) . .
C11 B2 C51 102.0(3) . .
C11 B2 C39 114.9(3) . .
C51 B2 C39 110.6(3) . .
C11 B2 C45 112.7(3) . .
C51 B2 C45 115.6(3) . .
C39 B2 C45 101.6(3) . .
C4 C3 C2 107.4(3) . .
C4 C3 Ti1 71.8(2) . .
C2 C3 Ti1 72.5(2) . .
C3 C4 C5 106.7(3) . .
C3 C4 Ti1 73.1(2) . .
C5 C4 Ti1 74.7(2) . .
C4 C5 C1 111.6(3) . .
C4 C5 Ti1 70.5(2) . .
C1 C5 Ti1 75.46(19) . .
C10 C6 C7 107.7(3) . .
C10 C6 Ti1 73.5(2) . .
C7 C6 Ti1 72.5(2) . .
C8 C7 C6 108.5(3) . .
C8 C7 Ti1 73.8(2) . .
C6 C7 Ti1 72.8(2) . .
C7 C8 C9 108.1(3) . .
C7 C8 Ti1 72.6(2) . .
C9 C8 Ti1 71.18(19) . .
C10 C9 C8 107.3(3) . .
C10 C9 Ti1 74.1(2) . .
C8 C9 Ti1 74.07(19) . .
C6 C10 C9 108.3(3) . .
C6 C10 Ti1 72.7(2) . .
C9 C10 Ti1 71.4(2) . .
C12 C11 C15 105.5(3) . .
C12 C11 B2 130.9(3) . .
C15 C11 B2 122.5(3) . .
C12 C11 Ti2 71.5(2) . .
C15 C11 Ti2 69.73(19) . .
B2 C11 Ti2 132.2(2) . .
C11 C12 C13 109.7(3) . .
C11 C12 Ti2 74.5(2) . .
C13 C12 Ti2 70.8(2) . .
C14 C13 C12 107.6(3) . .
C14 C13 Ti2 72.5(2) . .
C12 C13 Ti2 74.1(2) . .
C13 C14 C15 107.4(3) . .
C13 C14 Ti2 72.7(2) . .
C15 C14 Ti2 72.7(2) . .
C14 C15 C11 109.8(3) . .
C14 C15 Ti2 72.1(2) . .
C11 C15 Ti2 75.6(2) . .
C20 C16 C17 108.8(5) . .
C20 C16 Ti2 74.0(3) . .
C17 C16 Ti2 71.8(3) . .
C18 C17 C16 107.2(4) . .
C18 C17 Ti2 73.2(3) . .
C16 C17 Ti2 74.1(3) . .
C19 C18 C17 106.9(4) . .
C19 C18 Ti2 71.9(2) . .
C17 C18 Ti2 72.4(2) . .
C20 C19 C18 108.3(4) . .
C20 C19 Ti2 75.3(2) . .
C18 C19 Ti2 73.8(2) . .
C16 C20 C19 108.7(4) . .
C16 C20 Ti2 73.3(3) . .
C19 C20 Ti2 71.1(2) . .
C22 C21 C26 110.7(3) . .
C22 C21 B1 127.7(3) . .
C26 C21 B1 121.6(3) . .
C22 F22 Ti1 147.09(19) . .
C23 C22 C21 127.1(3) . .
C23 C22 F22 112.4(3) . .
C21 C22 F22 120.6(3) . .
F23 C23 C22 121.5(3) . .
F23 C23 C24 119.9(3) . .
C22 C23 C24 118.6(4) . .
F24 C24 C25 120.8(4) . .
F24 C24 C23 120.7(4) . .
C25 C24 C23 118.6(4) . .
F25 C25 C24 119.4(4) . .
F25 C25 C26 120.4(4) . .
C24 C25 C26 120.1(4) . .
F26 C26 C25 116.8(3) . .
F26 C26 C21 118.1(3) . .
C25 C26 C21 125.0(4) . .
C28 C27 C32 112.5(3) . .
C28 C27 B1 129.0(3) . .
C32 C27 B1 118.5(3) . .
F28 C28 C27 121.2(3) . .
F28 C28 C29 114.1(4) . .
C27 C28 C29 124.7(4) . .
F29 C29 C30 119.6(4) . .
F29 C29 C28 120.6(4) . .
C30 C29 C28 119.9(4) . .
F30 C30 C29 121.3(4) . .
F30 C30 C31 119.9(4) . .
C29 C30 C31 118.8(4) . .
F31 C31 C32 121.1(4) . .
F31 C31 C30 119.6(4) . .
C32 C31 C30 119.2(4) . .
F32 C32 C31 116.1(4) . .
F32 C32 C27 119.0(3) . .
C31 C32 C27 124.9(4) . .
C34 C33 C38 111.9(3) . .
C34 C33 B1 121.6(3) . .
C38 C33 B1 126.5(3) . .
F34 C34 C35 115.9(3) . .
F34 C34 C33 118.6(3) . .
C35 C34 C33 125.6(3) . .
F35 C35 C36 119.7(3) . .
F35 C35 C34 121.0(3) . .
C36 C35 C34 119.3(4) . .
F36 C36 C37 120.6(3) . .
F36 C36 C35 120.7(4) . .
C37 C36 C35 118.7(4) . .
F37 C37 C36 119.5(3) . .
F37 C37 C38 119.8(4) . .
C36 C37 C38 120.7(4) . .
F38 C38 C37 115.5(3) . .
F38 C38 C33 120.7(3) . .
C37 C38 C33 123.8(4) . .
C40 C39 C44 112.1(3) . .
C40 C39 B2 127.9(3) . .
C44 C39 B2 119.8(3) . .
C40 F40 Ti2 147.85(19) . .
C39 C40 C41 125.7(3) . .
C39 C40 F40 120.2(3) . .
C41 C40 F40 114.1(3) . .
F41 C41 C42 121.1(3) . .
F41 C41 C40 120.8(3) . .
C42 C41 C40 118.1(3) . .
F42 C42 C43 120.4(3) . .
F42 C42 C41 120.1(3) . .
C43 C42 C41 119.4(3) . .
F43 C43 C44 121.0(3) . .
F43 C43 C42 119.6(3) . .
C44 C43 C42 119.3(3) . .
F44 C44 C43 116.3(3) . .
F44 C44 C39 118.4(3) . .
C43 C44 C39 125.2(3) . .
C46 C45 C50 113.0(3) . .
C46 C45 B2 119.7(3) . .
C50 C45 B2 126.6(3) . .
F46 C46 C47 115.1(3) . .
F46 C46 C45 119.5(3) . .
C47 C46 C45 125.3(3) . .
F47 C47 C48 121.9(3) . .
F47 C47 C46 120.1(3) . .
C48 C47 C46 118.0(4) . .
F68 C48 C49 121.5(3) . .
F68 C48 C47 118.9(3) . .
C49 C48 C47 119.5(3) . .
F49 C49 C48 120.0(3) . .
F49 C49 C50 119.6(3) . .
C48 C49 C50 120.4(4) . .
F50 C50 C49 115.4(3) . .
F50 C50 C45 120.8(3) . .
C49 C50 C45 123.7(3) . .
C52 C51 C56 111.2(3) . .
C52 C51 B2 122.0(3) . .
C56 C51 B2 126.2(3) . .
F52 C52 C53 115.4(3) . .
F52 C52 C51 118.3(3) . .
C53 C52 C51 126.3(3) . .
F53 C53 C52 121.3(3) . .
F53 C53 C54 119.9(3) . .
C52 C53 C54 118.7(3) . .
F54 C54 C55 121.3(3) . .
F54 C54 C53 120.5(3) . .
C55 C54 C53 118.1(3) . .
F55 C55 C56 121.1(3) . .
F55 C55 C54 118.3(3) . .
C56 C55 C54 120.6(3) . .
F56 C56 C55 115.5(3) . .
F56 C56 C51 119.6(3) . .
C55 C56 C51 124.9(3) . .
O1' Ti1' F22' 86.55(9) . .
O1' Ti1' C4' 113.07(12) . .
F22' Ti1' C4' 132.12(11) . .
O1' Ti1' C3' 82.16(12) . .
F22' Ti1' C3' 116.97(11) . .
C4' Ti1' C3' 35.08(11) . .
O1' Ti1' C2' 85.07(11) . .
F22' Ti1' C2' 82.83(11) . .
C4' Ti1' C2' 57.71(13) . .
C3' Ti1' C2' 34.63(11) . .
O1' Ti1' C8' 104.05(13) . .
F22' Ti1' C8' 136.18(13) . .
C4' Ti1' C8' 83.02(14) . .
C3' Ti1' C8' 106.64(15) . .
C2' Ti1' C8' 139.59(14) . .
O1' Ti1' C5' 138.69(12) . .
F22' Ti1' C5' 101.82(11) . .
C4' Ti1' C5' 35.30(11) . .
C3' Ti1' C5' 57.81(13) . .
C2' Ti1' C5' 56.65(12) . .
C8' Ti1' C5' 97.41(13) . .
O1' Ti1' C9' 80.33(12) . .
F22' Ti1' C9' 110.86(12) . .
C4' Ti1' C9' 115.17(14) . .
C3' Ti1' C9' 127.52(15) . .
C2' Ti1' C9' 159.15(14) . .
C8' Ti1' C9' 34.35(12) . .
C5' Ti1' C9' 130.81(13) . .
O1' Ti1' C6' 126.90(13) . .
F22' Ti1' C6' 82.08(14) . .
C4' Ti1' C6' 112.77(15) . .
C3' Ti1' C6' 147.80(15) . .
C2' Ti1' C6' 143.39(13) . .
C8' Ti1' C6' 57.33(16) . .
C5' Ti1' C6' 94.40(14) . .
C9' Ti1' C6' 56.68(14) . .
O1' Ti1' C10' 92.35(12) . .
F22' Ti1' C10' 80.39(13) . .
C4' Ti1' C10' 137.46(14) . .
C3' Ti1' C10' 161.21(15) . .
C2' Ti1' C10' 163.15(15) . .
C8' Ti1' C10' 57.15(15) . .
C5' Ti1' C10' 128.83(13) . .
C9' Ti1' C10' 33.72(12) . .
C6' Ti1' C10' 34.65(12) . .
O1' Ti1' C7' 136.21(12) . .
F22' Ti1' C7' 113.91(14) . .
C4' Ti1' C7' 82.35(15) . .
C3' Ti1' C7' 116.56(15) . .
C2' Ti1' C7' 133.51(13) . .
C8' Ti1' C7' 34.63(13) . .
C5' Ti1' C7' 77.14(13) . .
C9' Ti1' C7' 56.55(13) . .
C6' Ti1' C7' 33.87(13) . .
C10' Ti1' C7' 56.74(14) . .
O1' Ti1' C1' 117.61(11) . .
F22' Ti1' C1' 73.73(10) . .
C4' Ti1' C1' 58.41(12) . .
C3' Ti1' C1' 58.55(12) . .
C2' Ti1' C1' 35.05(10) . .
C8' Ti1' C1' 131.05(13) . .
C5' Ti1' C1' 33.82(11) . .
C9' Ti1' C1' 162.00(13) . .
C6' Ti1' C1' 108.43(13) . .
C10' Ti1' C1' 138.29(14) . .
C7' Ti1' C1' 105.48(13) . .
Ti2' O1' Ti1' 178.50(15) . .
C1' B1' C27' 111.1(3) . .
C1' B1' C33' 102.7(3) . .
C27' B1' C33' 113.4(3) . .
C1' B1' C21' 113.7(3) . .
C27' B1' C21' 104.5(3) . .
C33' B1' C21' 111.7(3) . .
C5' C1' C2' 104.0(3) . .
C5' C1' B1' 130.1(3) . .
C2' C1' B1' 124.9(3) . .
C5' C1' Ti1' 70.52(19) . .
C2' C1' Ti1' 69.22(18) . .
B1' C1' Ti1' 132.5(2) . .
O1' Ti2' F40' 91.39(9) . .
O1' Ti2' C14' 84.71(12) . .
F40' Ti2' C14' 125.46(11) . .
O1' Ti2' C13' 117.14(12) . .
F40' Ti2' C13' 130.77(11) . .
C14' Ti2' C13' 34.71(12) . .
O1' Ti2' C19' 98.06(13) . .
F40' Ti2' C19' 129.88(13) . .
C14' Ti2' C19' 104.44(15) . .
C13' Ti2' C19' 87.28(16) . .
O1' Ti2' C15' 82.93(11) . .
F40' Ti2' C15' 90.74(10) . .
C14' Ti2' C15' 34.75(11) . .
C13' Ti2' C15' 57.45(13) . .
C19' Ti2' C15' 139.16(15) . .
O1' Ti2' C18' 132.20(12) . .
F40' Ti2' C18' 113.12(12) . .
C14' Ti2' C18' 109.04(15) . .
C13' Ti2' C18' 77.73(15) . .
C19' Ti2' C18' 34.71(12) . .
C15' Ti2' C18' 133.75(14) . .
O1' Ti2' C17' 130.92(13) . .
F40' Ti2' C17' 79.62(12) . .
C14' Ti2' C17' 138.88(15) . .
C13' Ti2' C17' 104.30(15) . .
C19' Ti2' C17' 57.31(14) . .
C15' Ti2' C17' 144.50(13) . .
C18' Ti2' C17' 34.08(12) . .
O1' Ti2' C12' 138.76(12) . .
F40' Ti2' C12' 97.25(10) . .
C14' Ti2' C12' 57.62(13) . .
C13' Ti2' C12' 34.93(11) . .
C19' Ti2' C12' 106.54(15) . .
C15' Ti2' C12' 56.83(12) . .
C18' Ti2' C12' 80.39(14) . .
C17' Ti2' C12' 90.32(14) . .
O1' Ti2' C20' 79.45(12) . .
F40' Ti2' C20' 101.91(13) . .
C14' Ti2' C20' 130.27(15) . .
C13' Ti2' C20' 121.27(15) . .
C19' Ti2' C20' 34.16(12) . .
C15' Ti2' C20' 158.47(14) . .
C18' Ti2' C20' 56.37(14) . .
C17' Ti2' C20' 56.19(14) . .
C12' Ti2' C20' 136.66(14) . .
O1' Ti2' C16' 96.39(12) . .
F40' Ti2' C16' 73.23(11) . .
C14' Ti2' C16' 161.30(14) . .
C13' Ti2' C16' 134.65(14) . .
C19' Ti2' C16' 56.88(15) . .
C15' Ti2' C16' 163.95(14) . .
C18' Ti2' C16' 56.93(14) . .
C17' Ti2' C16' 34.73(12) . .
C12' Ti2' C16' 124.74(14) . .
C20' Ti2' C16' 33.11(12) . .
O1' Ti2' C11' 113.41(11) . .
F40' Ti2' C11' 74.64(10) . .
C14' Ti2' C11' 57.97(13) . .
C13' Ti2' C11' 57.75(13) . .
C19' Ti2' C11' 140.46(14) . .
C15' Ti2' C11' 34.58(11) . .
C18' Ti2' C11' 112.46(13) . .
C17' Ti2' C11' 110.36(13) . .
C12' Ti2' C11' 34.03(11) . .
C20' Ti2' C11' 166.51(13) . .
C16' Ti2' C11' 136.20(14) . .
C3' C2' C1' 110.9(3) . .
C3' C2' Ti1' 72.7(2) . .
C1' C2' Ti1' 75.73(19) . .
C45' B2' C11' 102.8(3) . .
C45' B2' C39' 112.0(3) . .
C11' B2' C39' 113.9(3) . .
C45' B2' C51' 114.0(3) . .
C11' B2' C51' 112.2(3) . .
C39' B2' C51' 102.4(3) . .
C2' C3' C4' 106.9(3) . .
C2' C3' Ti1' 72.6(2) . .
C4' C3' Ti1' 71.6(2) . .
C3' C4' C5' 107.2(3) . .
C3' C4' Ti1' 73.3(2) . .
C5' C4' Ti1' 73.9(2) . .
C1' C5' C4' 110.9(3) . .
C1' C5' Ti1' 75.66(19) . .
C4' C5' Ti1' 70.8(2) . .
C7' C6' C10' 107.8(4) . .
C7' C6' Ti1' 73.4(2) . .
C10' C6' Ti1' 73.0(2) . .
C6' C7' C8' 108.4(4) . .
C6' C7' Ti1' 72.7(2) . .
C8' C7' Ti1' 71.5(2) . .
C7' C8' C9' 106.9(4) . .
C7' C8' Ti1' 73.8(2) . .
C9' C8' Ti1' 73.7(2) . .
C10' C9' C8' 109.3(4) . .
C10' C9' Ti1' 73.4(2) . .
C8' C9' Ti1' 72.0(2) . .
C9' C10' C6' 107.5(4) . .
C9' C10' Ti1' 72.9(2) . .
C6' C10' Ti1' 72.4(2) . .
C12' C11' C15' 105.7(3) . .
C12' C11' B2' 132.3(3) . .
C15' C11' B2' 120.7(3) . .
C12' C11' Ti2' 71.4(2) . .
C15' C11' Ti2' 70.1(2) . .
B2' C11' Ti2' 132.3(2) . .
C11' C12' C13' 109.0(3) . .
C11' C12' Ti2' 74.5(2) . .
C13' C12' Ti2' 70.6(2) . .
C14' C13' C12' 108.1(3) . .
C14' C13' Ti2' 72.8(2) . .
C12' C13' Ti2' 74.5(2) . .
C13' C14' C15' 107.5(3) . .
C13' C14' Ti2' 72.5(2) . .
C15' C14' Ti2' 73.4(2) . .
C14' C15' C11' 109.6(3) . .
C14' C15' Ti2' 71.8(2) . .
C11' C15' Ti2' 75.3(2) . .
C20' C16' C17' 107.2(4) . .
C20' C16' Ti2' 73.4(2) . .
C17' C16' Ti2' 71.8(2) . .
C18' C17' C16' 107.7(4) . .
C18' C17' Ti2' 73.0(2) . .
C16' C17' Ti2' 73.5(2) . .
C17' C18' C19' 107.8(4) . .
C17' C18' Ti2' 73.0(2) . .
C19' C18' Ti2' 71.2(2) . .
C20' C19' C18' 107.3(4) . .
C20' C19' Ti2' 75.1(2) . .
C18' C19' Ti2' 74.1(2) . .
C16' C20' C19' 109.8(4) . .
C16' C20' Ti2' 73.5(2) . .
C19' C20' Ti2' 70.7(2) . .
C22' C21' C26' 111.6(3) . .
C22' C21' B1' 127.3(3) . .
C26' C21' B1' 120.9(3) . .
C22' F22' Ti1' 145.75(19) . .
C21' C22' C23' 125.9(4) . .
C21' C22' F22' 120.7(3) . .
C23' C22' F22' 113.4(3) . .
F23' C23' C24' 119.9(4) . .
F23' C23' C22' 120.9(4) . .
C24' C23' C22' 119.2(4) . .
F24' C24' C23' 120.8(4) . .
F24' C24' C25' 121.1(4) . .
C23' C24' C25' 118.0(4) . .
F25' C25' C26' 120.4(4) . .
F25' C25' C24' 119.2(4) . .
C26' C25' C24' 120.4(4) . .
F26' C26' C25' 116.7(4) . .
F26' C26' C21' 118.4(3) . .
C25' C26' C21' 124.9(4) . .
C32' C27' C28' 112.0(3) . .
C32' C27' B1' 120.1(3) . .
C28' C27' B1' 127.6(3) . .
F28' C28' C29' 115.2(3) . .
F28' C28' C27' 120.2(3) . .
C29' C28' C27' 124.5(3) . .
F29' C29' C30' 120.0(3) . .
F29' C29' C28' 120.1(4) . .
C30' C29' C28' 119.9(4) . .
F30' C30' C29' 120.3(4) . .
F30' C30' C31' 120.7(4) . .
C29' C30' C31' 118.9(3) . .
F31' C31' C30' 120.0(4) . .
F31' C31' C32' 121.1(4) . .
C30' C31' C32' 118.8(4) . .
F32' C32' C27' 119.6(3) . .
F32' C32' C31' 114.8(3) . .
C27' C32' C31' 125.6(4) . .
C34' C33' C38' 111.4(3) . .
C34' C33' B1' 119.5(3) . .
C38' C33' B1' 128.9(3) . .
F34' C34' C35' 115.6(3) . .
F34' C34' C33' 118.9(3) . .
C35' C34' C33' 125.6(4) . .
F35' C35' C34' 120.3(4) . .
F35' C35' C36' 120.3(4) . .
C34' C35' C36' 119.4(4) . .
F36' C36' C37' 121.5(4) . .
F36' C36' C35' 120.5(4) . .
C37' C36' C35' 118.0(4) . .
C36' C37' F37' 119.6(4) . .
C36' C37' C38' 121.3(4) . .
F37' C37' C38' 119.1(4) . .
F38' C38' C37' 115.3(3) . .
F38' C38' C33' 120.4(3) . .
C37' C38' C33' 124.3(4) . .
C40' C39' C44' 111.5(3) . .
C40' C39' B2' 127.6(3) . .
C44' C39' B2' 120.7(3) . .
C40' F40' Ti2' 148.5(2) . .
C39' C40' C41' 127.0(3) . .
C39' C40' F40' 120.1(3) . .
C41' C40' F40' 112.9(3) . .
F41' C41' C42' 121.0(3) . .
F41' C41' C40' 120.9(3) . .
C42' C41' C40' 118.1(4) . .
F42' C42' C41' 120.1(4) . .
F42' C42' C43' 121.1(4) . .
C41' C42' C43' 118.8(4) . .
F43' C43' C44' 120.9(4) . .
F43' C43' C42' 119.5(3) . .
C44' C43' C42' 119.6(4) . .
F44' C44' C43' 116.2(3) . .
F44' C44' C39' 118.8(3) . .
C43' C44' C39' 124.9(4) . .
C46' C45' C50' 111.8(3) . .
C46' C45' B2' 121.4(3) . .
C50' C45' B2' 126.5(3) . .
F46' C46' C47' 116.4(3) . .
F46' C46' C45' 118.6(3) . .
C47' C46' C45' 125.0(3) . .
F47' C47' C46' 120.3(3) . .
F47' C47' C48' 119.5(4) . .
C46' C47' C48' 120.2(3) . .
F48' C48' C49' 120.8(3) . .
F48' C48' C47' 120.9(4) . .
C49' C48' C47' 118.3(4) . .
F49' C49' C48' 120.0(4) . .
F49' C49' C50' 119.8(4) . .
C48' C49' C50' 120.2(4) . .
F50' C50' C49' 116.2(3) . .
F50' C50' C45' 119.3(3) . .
C49' C50' C45' 124.5(3) . .
C52' C51' C56' 113.8(3) . .
C52' C51' B2' 121.1(3) . .
C56' C51' B2' 124.7(3) . .
F52' C52' C51' 120.2(3) . .
F52' C52' C53' 115.1(3) . .
C51' C52' C53' 124.7(3) . .
F53' C53' C54' 120.9(3) . .
F53' C53' C52' 120.4(3) . .
C54' C53' C52' 118.7(3) . .
F54' C54' C55' 119.8(3) . .
F54' C54' C53' 121.2(3) . .
C55' C54' C53' 119.0(3) . .
F55' C55' C54' 118.4(3) . .
F55' C55' C56' 121.4(3) . .
C54' C55' C56' 120.3(3) . .
F56' C56' C55' 115.4(3) . .
F56' C56' C51' 121.2(3) . .
C55' C56' C51' 123.4(3) . .
C7S C1S C6S 126.5(7) . .
C7S C1S C2S 117.7(7) . .
C6S C1S C2S 115.8(5) . .
C3S C2S C1S 114.9(5) . .
C2S C3S C4S 128.3(6) . .
C5S C4S C3S 108.2(9) . .
C4S C5S C6S 135.6(9) . .
C5S C6S C1S 117.0(6) . .
C13S C8S C9S 120.9(7) . .
C13S C8S C14S 117.9(8) . .
C9S C8S C14S 121.2(8) . .
C8S C9S C10S 119.7(7) . .
C9S C10S C11S 119.7(8) . .
C12S C11S C10S 113.8(9) . .
C11S C12S C13S 126.1(12) . .
C12S C13S C8S 119.7(9) . .
C22S C22S C27S 91(2) 3_576 3_576
C22S C22S C27S 50(2) 3_576 .
C27S C22S C27S 141.0(14) 3_576 .
C22S C22S C23S 79(3) 3_576 3_576
C27S C22S C23S 169.1(19) 3_576 3_576
C27S C22S C23S 28.5(10) . 3_576
C22S C22S C23S 66(3) 3_576 .
C27S C22S C23S 24.5(16) 3_576 .
C27S C22S C23S 116.6(13) . .
C23S C22S C23S 145.0(9) 3_576 .
C22S C22S C28S 170(3) 3_576 .
C27S C22S C28S 96(2) 3_576 .
C27S C22S C28S 122(2) . .
C23S C22S C28S 94.0(16) 3_576 .
C23S C22S C28S 120.7(17) . .
C22S C22S C26S 145(3) 3_576 3_576
C27S C22S C26S 55.3(16) 3_576 3_576
C27S C22S C26S 163.1(16) . 3_576
C23S C22S C26S 134.9(12) 3_576 3_576
C23S C22S C26S 79.8(10) . 3_576
C28S C22S C26S 41.0(13) . 3_576
C22S C22S C24S 127(3) 3_576 3_576
C27S C22S C24S 141.5(17) 3_576 3_576
C27S C22S C24S 77.1(12) . 3_576
C23S C22S C24S 48.6(7) 3_576 3_576
C23S C22S C24S 165.8(12) . 3_576
C28S C22S C24S 45.4(13) . 3_576
C26S C22S C24S 86.3(9) 3_576 3_576
C22S C22S C25S 171(3) 3_576 3_576
C27S C22S C25S 97.2(19) 3_576 3_576
C27S C22S C25S 121.7(17) . 3_576
C23S C22S C25S 93.2(13) 3_576 3_576
C23S C22S C25S 121.6(14) . 3_576
C28S C22S C25S 2.9(19) . 3_576
C26S C22S C25S 41.9(11) 3_576 3_576
C24S C22S C25S 44.7(11) 3_576 3_576
C27S C23S C24S 158(4) 3_576 .
C27S C23S C22S 75(3) 3_576 3_576
C24S C23S C22S 82.6(13) . 3_576
C27S C23S C22S 40(3) 3_576 .
C24S C23S C22S 117.3(15) . .
C22S C23S C22S 35.0(9) 3_576 .
C27S C23S C26S 15(3) 3_576 3_576
C24S C23S C26S 172.7(15) . 3_576
C22S C23S C26S 90.2(9) 3_576 3_576
C22S C23S C26S 55.4(7) . 3_576
C28S C24S C23S 105.6(17) 3_576 .
C28S C24S C25S 15(3) 3_576 .
C23S C24S C25S 120.6(19) . .
C28S C24S C22S 56.8(15) 3_576 3_576
C23S C24S C22S 48.8(10) . 3_576
C25S C24S C22S 71.8(18) . 3_576
C28S C24S C27S 98.3(17) 3_576 3_576
C23S C24S C27S 7.3(13) . 3_576
C25S C24S C27S 113.4(19) . 3_576
C22S C24S C27S 41.6(7) 3_576 3_576
C28S C25S C26S 57(10) 3_576 .
C28S C25S C24S 67(9) 3_576 .
C26S C25S C24S 124(3) . .
C28S C25S C22S 12(8) 3_576 3_576
C26S C25S C22S 60.8(19) . 3_576
C24S C25S C22S 63.5(18) . 3_576
C28S C26S C25S 16(3) 3_576 .
C28S C26S C27S 99.3(19) 3_576 .
C25S C26S C27S 115.0(18) . .
C28S C26S C22S 61.5(17) 3_576 3_576
C25S C26S C22S 77.3(17) . 3_576
C27S C26S C22S 37.8(10) . 3_576
C28S C26S C23S 106.4(18) 3_576 3_576
C25S C26S C23S 122.1(17) . 3_576
C27S C26S C23S 7.1(13) . 3_576
C22S C26S C23S 44.9(7) 3_576 3_576
C23S C27S C22S 115(5) 3_576 3_576
C23S C27S C22S 76(4) 3_576 .
C22S C27S C22S 39.0(14) 3_576 .
C23S C27S C26S 158(4) 3_576 .
C22S C27S C26S 86.9(11) 3_576 .
C22S C27S C26S 125.7(15) . .
C23S C27S C28S 167(4) 3_576 3_576
C22S C27S C28S 51.5(12) 3_576 3_576
C22S C27S C28S 90.3(14) . 3_576
C26S C27S C28S 35.4(11) . 3_576
C23S C27S C24S 15(3) 3_576 3_576
C22S C27S C24S 100.1(18) 3_576 3_576
C22S C27S C24S 61.4(11) . 3_576
C26S C27S C24S 172.9(15) . 3_576
C28S C27S C24S 151.6(17) 3_576 3_576
C25S C28S C26S 107(10) 3_576 3_576
C25S C28S C24S 98(10) 3_576 3_576
C26S C28S C24S 155(3) 3_576 3_576
C25S C28S C22S 165(10) 3_576 .
C26S C28S C22S 77.5(19) 3_576 .
C24S C28S C22S 77.8(16) 3_576 .
C25S C28S C27S 149(10) 3_576 3_576
C26S C28S C27S 45.2(14) 3_576 3_576
C24S C28S C27S 110.0(18) 3_576 3_576
C22S C28S C27S 32.2(13) . 3_576
C31S C29S C30S 77(4) 3_566 3_566
C31S C29S C32S 88(4) 3_566 3_566
C30S C29S C32S 164(4) 3_566 3_566
C31S C29S C34S 62(3) 3_566 .
C30S C29S C34S 16(3) 3_566 .
C32S C29S C34S 150(3) 3_566 .
C31S C29S C35S 63(3) 3_566 .
C30S C29S C35S 140(3) 3_566 .
C32S C29S C35S 25.0(16) 3_566 .
C34S C29S C35S 125(3) . .
C31S C29S C30S 171(5) 3_566 .
C30S C29S C30S 95(3) 3_566 .
C32S C29S C30S 101(3) 3_566 .
C34S C29S C30S 109(4) . .
C35S C29S C30S 126(3) . .
C31S C29S C29S 131(4) 3_566 3_566
C30S C29S C29S 54(2) 3_566 3_566
C32S C29S C29S 141(3) 3_566 3_566
C34S C29S C29S 69(2) . 3_566
C35S C29S C29S 166(3) . 3_566
C30S C29S C29S 41(2) . 3_566
C31S C29S C34S 174(3) 3_566 3_566
C30S C29S C34S 98(3) 3_566 3_566
C32S C29S C34S 96.9(16) 3_566 3_566
C34S C29S C34S 114(2) . 3_566
C35S C29S C34S 121.8(18) . 3_566
C30S C29S C34S 5(2) . 3_566
C29S C29S C34S 44.6(15) 3_566 3_566
C31S C29S C33S 136(4) 3_566 3_566
C30S C29S C33S 146(3) 3_566 3_566
C32S C29S C33S 48.9(12) 3_566 3_566
C34S C29S C33S 162(3) . 3_566
C35S C29S C33S 73.8(14) . 3_566
C30S C29S C33S 52(2) . 3_566
C29S C29S C33S 92.6(19) 3_566 3_566
C34S C29S C33S 48.0(10) 3_566 3_566
C34S C30S C29S 112(10) 3_566 3_566
C34S C30S C33S 86(10) 3_566 3_566
C29S C30S C33S 158(4) 3_566 3_566
C34S C30S C31S 70(9) 3_566 .
C29S C30S C31S 44(3) 3_566 .
C33S C30S C31S 156(4) 3_566 .
C34S C30S C29S 154(10) 3_566 .
C29S C30S C29S 85(3) 3_566 .
C33S C30S C29S 74(3) 3_566 .
C31S C30S C29S 130(5) . .
C29S C31S C34S 75(3) 3_566 3_566
C29S C31S C35S 76(3) 3_566 3_566
C34S C31S C35S 151(3) 3_566 3_566
C29S C31S C30S 59(2) 3_566 .
C34S C31S C30S 17(3) 3_566 .
C35S C31S C30S 135(3) 3_566 .
C29S C31S C32S 56(3) 3_566 .
C34S C31S C32S 131(3) 3_566 .
C35S C31S C32S 20.6(18) 3_566 .
C30S C31S C32S 115(3) . .
C35S C32S C29S 86(6) 3_566 3_566
C35S C32S C33S 166(7) 3_566 .
C29S C32S C33S 82(2) 3_566 .
C35S C32S C31S 50(5) 3_566 .
C29S C32S C31S 36.6(16) 3_566 .
C33S C32S C31S 118(3) . .
C30S C33S C32S 103(2) 3_566 .
C30S C33S C34S 16(3) 3_566 .
C32S C33S C34S 119(2) . .
C30S C33S C29S 54.0(18) 3_566 3_566
C32S C33S C29S 49.4(16) . 3_566
C34S C33S C29S 69.4(15) . 3_566
C30S C33S C35S 99(2) 3_566 3_566
C32S C33S C35S 5(2) . 3_566
C34S C33S C35S 114.9(17) . 3_566
C29S C33S C35S 45.5(13) 3_566 3_566
C30S C34S C29S 52(10) 3_566 .
C30S C34S C31S 93(10) 3_566 3_566
C29S C34S C31S 42.4(12) . 3_566
C30S C34S C33S 78(10) 3_566 .
C29S C34S C33S 129(3) . .
C31S C34S C33S 170(3) 3_566 .
C30S C34S C29S 20(9) 3_566 3_566
C29S C34S C29S 66(2) . 3_566
C31S C34S C29S 109(2) 3_566 3_566
C33S C34S C29S 62.5(16) . 3_566
C32S C35S C31S 110(7) 3_566 3_566
C32S C35S C29S 69(6) 3_566 .
C31S C35S C29S 41.0(14) 3_566 .
C32S C35S C33S 10(5) 3_566 3_566
C31S C35S C33S 101.5(19) 3_566 3_566
C29S C35S C33S 60.7(14) . 3_566
C17S C16S C19A 170.4(15) . .
C17S C16S C15A 41.6(14) . .
C19A C16S C15A 132.9(15) . .
C17S C16S C15S 124.3(18) . .
C19A C16S C15S 50.1(11) . .
C15A C16S C15S 83.0(16) . .
C16S C15A C16A 117.1(17) . .
C16S C15A C21A 128(2) . .
C16A C15A C21A 115.2(18) . .
C15A C16A C17A 115(3) . .
C18A C17A C16A 115(3) . .
C17A C18A C19A 125(2) . .
C16S C19A C18A 115(2) . .
C20S C15S C21S 115(3) . .
C20S C15S C16S 112(2) . .
C21S C15S C16S 133(3) . .
C16S C17S C18S 118(5) . .
C17S C18S C19S 125(7) . .
C18S C19S C20S 122(3) . .
C15S C20S C19S 119(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.846(2) .
Ti1 F22 2.184(2) .
Ti1 C4 2.315(4) .
Ti1 C3 2.330(4) .
Ti1 C2 2.332(3) .
Ti1 C9 2.346(3) .
Ti1 C7 2.368(3) .
Ti1 C5 2.369(3) .
Ti1 C6 2.372(3) .
Ti1 C8 2.383(3) .
Ti1 C10 2.381(3) .
Ti1 C1 2.434(3) .
O1 Ti2 1.831(2) .
C1 C5 1.412(4) .
C1 C2 1.422(4) .
C1 B1 1.645(5) .
B1 C21 1.649(5) .
B1 C33 1.647(5) .
B1 C27 1.660(5) .
Ti2 F40 2.241(2) .
Ti2 C14 2.330(4) .
Ti2 C13 2.333(4) .
Ti2 C15 2.338(3) .
Ti2 C19 2.338(4) .
Ti2 C17 2.352(4) .
Ti2 C18 2.362(4) .
Ti2 C12 2.376(3) .
Ti2 C16 2.382(4) .
Ti2 C20 2.391(4) .
Ti2 C11 2.414(3) .
C2 C3 1.404(4) .
B2 C11 1.642(5) .
B2 C51 1.623(5) .
B2 C39 1.647(5) .
B2 C45 1.647(5) .
C3 C4 1.401(5) .
C4 C5 1.402(4) .
C6 C10 1.382(5) .
C6 C7 1.414(4) .
C7 C8 1.372(4) .
C8 C9 1.413(4) .
C9 C10 1.405(4) .
C11 C12 1.403(4) .
C11 C15 1.418(4) .
C12 C13 1.419(5) .
C13 C14 1.396(5) .
C14 C15 1.409(4) .
C16 C20 1.346(6) .
C16 C17 1.388(6) .
C17 C18 1.393(6) .
C18 C19 1.385(5) .
C19 C20 1.370(5) .
C21 C22 1.381(4) .
C21 C26 1.394(5) .
F22 C22 1.398(4) .
C22 C23 1.361(4) .
F23 C23 1.355(4) .
C23 C24 1.370(5) .
F24 C24 1.342(4) .
C24 C25 1.361(5) .
F25 C25 1.353(4) .
C25 C26 1.368(5) .
F26 C26 1.358(4) .
C27 C28 1.378(5) .
C27 C32 1.400(5) .
F28 C28 1.358(4) .
C28 C29 1.387(5) .
F29 C29 1.350(4) .
C29 C30 1.358(5) .
F30 C30 1.338(4) .
C30 C31 1.383(5) .
F31 C31 1.348(4) .
C31 C32 1.371(5) .
F32 C32 1.352(4) .
C33 C34 1.386(4) .
C33 C38 1.395(4) .
F34 C34 1.360(3) .
C34 C35 1.375(4) .
F35 C35 1.352(4) .
C35 C36 1.359(5) .
F36 C36 1.348(4) .
C36 C37 1.358(5) .
F37 C37 1.358(4) .
C37 C38 1.376(5) .
F38 C38 1.349(4) .
C39 C40 1.377(4) .
C39 C44 1.390(4) .
F40 C40 1.386(3) .
C40 C41 1.379(4) .
F41 C41 1.341(4) .
C41 C42 1.377(4) .
F42 C42 1.346(3) .
C42 C43 1.369(4) .
F43 C43 1.347(4) .
C43 C44 1.359(4) .
F44 C44 1.360(4) .
C45 C46 1.381(4) .
C45 C50 1.386(4) .
F46 C46 1.360(4) .
C46 C47 1.393(4) .
F47 C47 1.337(4) .
C47 C48 1.378(5) .
C48 F68 1.353(3) .
C48 C49 1.349(5) .
F49 C49 1.356(4) .
C49 C50 1.386(4) .
F50 C50 1.354(4) .
C51 C52 1.390(4) .
C51 C56 1.408(4) .
F52 C52 1.375(3) .
C52 C53 1.375(5) .
F53 C53 1.342(3) .
C53 C54 1.387(4) .
F54 C54 1.328(4) .
C54 C55 1.374(4) .
F55 C55 1.353(3) .
C55 C56 1.362(4) .
F56 C56 1.348(3) .
Ti1' O1' 1.851(2) .
Ti1' F22' 2.181(2) .
Ti1' C4' 2.314(4) .
Ti1' C3' 2.336(4) .
Ti1' C2' 2.334(3) .
Ti1' C8' 2.352(4) .
Ti1' C5' 2.354(3) .
Ti1' C9' 2.374(4) .
Ti1' C6' 2.372(4) .
Ti1' C10' 2.380(4) .
Ti1' C7' 2.382(4) .
Ti1' C1' 2.419(3) .
O1' Ti2' 1.833(2) .
B1' C1' 1.638(5) .
B1' C27' 1.646(5) .
B1' C33' 1.650(5) .
B1' C21' 1.648(5) .
C1' C5' 1.390(4) .
C1' C2' 1.434(4) .
Ti2' F40' 2.185(2) .
Ti2' C14' 2.335(4) .
Ti2' C13' 2.332(4) .
Ti2' C19' 2.336(4) .
Ti2' C15' 2.356(4) .
Ti2' C18' 2.372(4) .
Ti2' C17' 2.372(4) .
Ti2' C12' 2.383(4) .
Ti2' C20' 2.392(4) .
Ti2' C16' 2.394(4) .
Ti2' C11' 2.423(4) .
C2' C3' 1.390(4) .
B2' C45' 1.628(5) .
B2' C11' 1.642(5) .
B2' C39' 1.657(5) .
B2' C51' 1.665(5) .
C3' C4' 1.401(4) .
C4' C5' 1.416(5) .
C6' C7' 1.385(5) .
C6' C10' 1.415(5) .
C7' C8' 1.409(5) .
C8' C9' 1.396(5) .
C9' C10' 1.379(5) .
C11' C12' 1.407(4) .
C11' C15' 1.422(4) .
C12' C13' 1.416(5) .
C13' C14' 1.392(5) .
C14' C15' 1.401(5) .
C16' C20' 1.364(5) .
C16' C17' 1.423(5) .
C17' C18' 1.390(5) .
C18' C19' 1.405(5) .
C19' C20' 1.390(5) .
C21' C22' 1.373(4) .
C21' C26' 1.392(5) .
F22' C22' 1.394(4) .
C22' C23' 1.374(5) .
F23' C23' 1.354(4) .
C23' C24' 1.367(5) .
F24' C24' 1.340(4) .
C24' C25' 1.367(5) .
F25' C25' 1.351(4) .
C25' C26' 1.358(5) .
F26' C26' 1.355(4) .
C27' C32' 1.373(4) .
C27' C28' 1.395(4) .
F28' C28' 1.352(4) .
C28' C29' 1.377(5) .
F29' C29' 1.346(4) .
C29' C30' 1.362(5) .
F30' C30' 1.341(4) .
C30' C31' 1.367(5) .
F31' C31' 1.341(4) .
C31' C32' 1.387(5) .
F32' C32' 1.363(4) .
C33' C34' 1.391(4) .
C33' C38' 1.391(4) .
F34' C34' 1.367(4) .
C34' C35' 1.374(5) .
F35' C35' 1.351(4) .
C35' C36' 1.369(5) .
F36' C36' 1.337(4) .
C36' C37' 1.346(5) .
F37' C37' 1.363(4) .
C37' C38' 1.373(5) .
F38' C38' 1.357(4) .
C39' C40' 1.366(4) .
C39' C44' 1.400(4) .
F40' C40' 1.395(4) .
C40' C41' 1.378(5) .
F41' C41' 1.349(4) .
C41' C42' 1.373(5) .
F42' C42' 1.339(4) .
C42' C43' 1.379(5) .
F43' C43' 1.348(4) .
C43' C44' 1.367(5) .
F44' C44' 1.355(4) .
C45' C46' 1.393(4) .
C45' C50' 1.405(4) .
F46' C46' 1.365(3) .
C46' C47' 1.362(5) .
F47' C47' 1.359(4) .
C47' C48' 1.374(4) .
F48' C48' 1.341(4) .
C48' C49' 1.361(5) .
F49' C49' 1.349(4) .
C49' C50' 1.371(5) .
F50' C50' 1.353(4) .
C51' C52' 1.370(4) .
C51' C56' 1.394(4) .
F52' C52' 1.359(4) .
C52' C53' 1.392(4) .
F53' C53' 1.342(4) .
C53' C54' 1.380(4) .
F54' C54' 1.347(3) .
C54' C55' 1.365(4) .
F55' C55' 1.350(4) .
C55' C56' 1.379(4) .
F56' C56' 1.349(4) .
C1S C7S 1.378(6) .
C1S C6S 1.423(7) .
C1S C2S 1.442(7) .
C2S C3S 1.353(6) .
C3S C4S 1.469(10) .
C4S C5S 1.162(7) .
C5S C6S 1.359(7) .
C8S C13S 1.318(7) .
C8S C9S 1.329(7) .
C8S C14S 1.451(7) .
C9S C10S 1.342(8) .
C10S C11S 1.458(11) .
C11S C12S 1.303(14) .
C12S C13S 1.303(10) .
C22S C22S 0.85(2) 3_576
C22S C27S 1.04(3) 3_576
C22S C27S 1.35(3) .
C22S C23S 1.35(3) 3_576
C22S C23S 1.45(2) .
C22S C28S 1.52(3) .
C22S C26S 1.692(18) 3_576
C22S C24S 1.781(19) 3_576
C22S C25S 1.89(4) 3_576
C23S C27S 0.66(2) 3_576
C23S C24S 1.347(18) .
C23S C22S 1.35(3) 3_576
C23S C26S 2.023(16) 3_576
C24S C28S 1.30(3) 3_576
C24S C25S 1.40(3) .
C24S C22S 1.781(19) 3_576
C24S C27S 1.978(18) 3_576
C25S C28S 0.38(7) 3_576
C25S C26S 1.30(4) .
C25S C22S 1.89(4) 3_576
C26S C28S 1.14(4) 3_576
C26S C27S 1.39(2) .
C26S C22S 1.692(19) 3_576
C26S C23S 2.023(16) 3_576
C27S C23S 0.66(2) 3_576
C27S C22S 1.04(3) 3_576
C27S C28S 1.94(3) 3_576
C27S C24S 1.978(18) 3_576
C28S C25S 0.38(7) 3_576
C28S C26S 1.14(4) 3_576
C28S C24S 1.30(3) 3_576
C28S C27S 1.94(3) 3_576
C29S C31S 0.94(3) 3_566
C29S C30S 1.15(5) 3_566
C29S C32S 1.30(4) 3_566
C29S C34S 1.34(3) .
C29S C35S 1.38(4) .
C29S C30S 1.42(4) .
C29S C29S 1.75(5) 3_566
C29S C34S 1.78(4) 3_566
C29S C33S 1.69(2) 3_566
C30S C34S 0.39(7) 3_566
C30S C29S 1.15(5) 3_566
C30S C33S 1.39(5) 3_566
C30S C31S 1.30(6) .
C31S C29S 0.94(3) 3_566
C31S C34S 1.23(4) 3_566
C31S C35S 1.27(4) 3_566
C31S C32S 1.57(5) .
C32S C35S 0.59(4) 3_566
C32S C29S 1.30(4) 3_566
C32S C33S 1.29(2) .
C33S C30S 1.39(5) 3_566
C33S C34S 1.42(3) .
C33S C29S 1.69(2) 3_566
C33S C35S 1.86(2) 3_566
C34S C30S 0.39(7) 3_566
C34S C31S 1.23(4) 3_566
C34S C29S 1.78(4) 3_566
C35S C32S 0.59(4) 3_566
C35S C31S 1.27(4) 3_566
C35S C33S 1.86(2) 3_566
C16S C17S 1.38(4) .
C16S C19A 1.278(19) .
C16S C15A 1.286(19) .
C16S C15S 1.52(3) .
C15A C16A 1.44(3) .
C15A C21A 1.55(3) .
C16A C17A 1.49(2) .
C17A C18A 1.46(5) .
C18A C19A 1.28(4) .
C15S C20S 1.42(3) .
C15S C21S 1.39(3) .
C17S C18S 1.31(5) .
C18S C19S 1.30(4) .
C19S C20S 1.47(2) .
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_4
F22 Ti1 O1 Ti2 -94(2) . .
C4 Ti1 O1 Ti2 41(2) . .
C3 Ti1 O1 Ti2 23(2) . .
C2 Ti1 O1 Ti2 -12(2) . .
C9 Ti1 O1 Ti2 129(2) . .
C7 Ti1 O1 Ti2 -175(2) . .
C5 Ti1 O1 Ti2 13(2) . .
C6 Ti1 O1 Ti2 -169(2) . .
C8 Ti1 O1 Ti2 153(2) . .
C10 Ti1 O1 Ti2 149(2) . .
C1 Ti1 O1 Ti2 -24(2) . .
O1 Ti1 C1 C5 134.1(2) . .
F22 Ti1 C1 C5 -147.4(2) . .
C4 Ti1 C1 C5 35.5(2) . .
C3 Ti1 C1 C5 77.0(2) . .
C2 Ti1 C1 C5 113.9(3) . .
C9 Ti1 C1 C5 -12.3(3) . .
C7 Ti1 C1 C5 -94.7(3) . .
C6 Ti1 C1 C5 -75.5(2) . .
C8 Ti1 C1 C5 -34.1(5) . .
C10 Ti1 C1 C5 -40.6(2) . .
O1 Ti1 C1 C2 20.2(2) . .
F22 Ti1 C1 C2 98.7(2) . .
C4 Ti1 C1 C2 -78.3(2) . .
C3 Ti1 C1 C2 -36.9(2) . .
C9 Ti1 C1 C2 -126.2(2) . .
C7 Ti1 C1 C2 151.4(2) . .
C5 Ti1 C1 C2 -113.9(3) . .
C6 Ti1 C1 C2 170.7(2) . .
C8 Ti1 C1 C2 -148.0(4) . .
C10 Ti1 C1 C2 -154.4(2) . .
O1 Ti1 C1 B1 -96.3(3) . .
F22 Ti1 C1 B1 -17.8(3) . .
C4 Ti1 C1 B1 165.2(4) . .
C3 Ti1 C1 B1 -153.4(4) . .
C2 Ti1 C1 B1 -116.5(4) . .
C9 Ti1 C1 B1 117.3(3) . .
C7 Ti1 C1 B1 34.9(4) . .
C5 Ti1 C1 B1 129.6(4) . .
C6 Ti1 C1 B1 54.2(3) . .
C8 Ti1 C1 B1 95.5(5) . .
C10 Ti1 C1 B1 89.1(3) . .
C5 C1 B1 C21 113.5(4) . .
C2 C1 B1 C21 -79.3(4) . .
Ti1 C1 B1 C21 11.5(5) . .
C5 C1 B1 C33 -7.1(5) . .
C2 C1 B1 C33 160.1(3) . .
Ti1 C1 B1 C33 -109.1(3) . .
C5 C1 B1 C27 -125.7(4) . .
C2 C1 B1 C27 41.5(4) . .
Ti1 C1 B1 C27 132.3(3) . .
Ti1 O1 Ti2 F40 12(2) . .
Ti1 O1 Ti2 C14 137(2) . .
Ti1 O1 Ti2 C13 150(2) . .
Ti1 O1 Ti2 C15 102(2) . .
Ti1 O1 Ti2 C19 -117(2) . .
Ti1 O1 Ti2 C17 -69(2) . .
Ti1 O1 Ti2 C18 -115(2) . .
Ti1 O1 Ti2 C12 115(2) . .
Ti1 O1 Ti2 C16 -61(2) . .
Ti1 O1 Ti2 C20 -88(2) . .
Ti1 O1 Ti2 C11 85(2) . .
C5 C1 C2 C3 2.7(4) . .
B1 C1 C2 C3 -167.6(3) . .
Ti1 C1 C2 C3 65.0(2) . .
C5 C1 C2 Ti1 -62.4(2) . .
B1 C1 C2 Ti1 127.4(3) . .
O1 Ti1 C2 C3 80.5(2) . .
F22 Ti1 C2 C3 169.2(2) . .
C4 Ti1 C2 C3 -37.6(2) . .
C9 Ti1 C2 C3 -30.2(3) . .
C7 Ti1 C2 C3 156.1(4) . .
C5 Ti1 C2 C3 -79.1(2) . .
C6 Ti1 C2 C3 -132.0(3) . .
C8 Ti1 C2 C3 33.3(4) . .
C10 Ti1 C2 C3 -81.4(3) . .
C1 Ti1 C2 C3 -117.1(3) . .
O1 Ti1 C2 C1 -162.3(2) . .
F22 Ti1 C2 C1 -73.7(2) . .
C4 Ti1 C2 C1 79.6(2) . .
C3 Ti1 C2 C1 117.1(3) . .
C9 Ti1 C2 C1 87.0(3) . .
C7 Ti1 C2 C1 -86.7(4) . .
C5 Ti1 C2 C1 38.01(19) . .
C6 Ti1 C2 C1 -14.9(3) . .
C8 Ti1 C2 C1 150.5(3) . .
C10 Ti1 C2 C1 35.7(3) . .
C1 C2 C3 C4 -3.9(4) . .
Ti1 C2 C3 C4 63.8(2) . .
C1 C2 C3 Ti1 -67.7(2) . .
O1 Ti1 C3 C4 148.9(2) . .
F22 Ti1 C3 C4 -127.6(2) . .
C2 Ti1 C3 C4 -115.7(3) . .
C9 Ti1 C3 C4 44.6(2) . .
C7 Ti1 C3 C4 85.3(4) . .
C5 Ti1 C3 C4 -38.6(2) . .
C6 Ti1 C3 C4 -8.7(4) . .
C8 Ti1 C3 C4 78.3(3) . .
C10 Ti1 C3 C4 8.9(3) . .
C1 Ti1 C3 C4 -79.2(2) . .
O1 Ti1 C3 C2 -95.4(2) . .
F22 Ti1 C3 C2 -12.0(2) . .
C4 Ti1 C3 C2 115.7(3) . .
C9 Ti1 C3 C2 160.3(2) . .
C7 Ti1 C3 C2 -159.1(3) . .
C5 Ti1 C3 C2 77.1(2) . .
C6 Ti1 C3 C2 107.0(3) . .
C8 Ti1 C3 C2 -166.00(19) . .
C10 Ti1 C3 C2 124.6(2) . .
C1 Ti1 C3 C2 36.44(19) . .
C2 C3 C4 C5 3.4(4) . .
Ti1 C3 C4 C5 67.7(2) . .
C2 C3 C4 Ti1 -64.3(2) . .
O1 Ti1 C4 C3 -33.2(2) . .
F22 Ti1 C4 C3 74.6(3) . .
C2 Ti1 C4 C3 37.5(2) . .
C9 Ti1 C4 C3 -137.7(2) . .
C7 Ti1 C4 C3 -148.8(2) . .
C5 Ti1 C4 C3 113.3(3) . .
C6 Ti1 C4 C3 175.5(2) . .
C8 Ti1 C4 C3 -121.2(2) . .
C10 Ti1 C4 C3 -172.3(2) . .
C1 Ti1 C4 C3 78.4(2) . .
O1 Ti1 C4 C5 -146.5(2) . .
F22 Ti1 C4 C5 -38.7(3) . .
C3 Ti1 C4 C5 -113.3(3) . .
C2 Ti1 C4 C5 -75.7(2) . .
C9 Ti1 C4 C5 109.0(2) . .
C7 Ti1 C4 C5 98.0(3) . .
C6 Ti1 C4 C5 62.2(3) . .
C8 Ti1 C4 C5 125.6(2) . .
C10 Ti1 C4 C5 74.4(2) . .
C1 Ti1 C4 C5 -34.9(2) . .
C3 C4 C5 C1 -1.8(4) . .
Ti1 C4 C5 C1 64.8(3) . .
C3 C4 C5 Ti1 -66.6(2) . .
C2 C1 C5 C4 -0.5(4) . .
B1 C1 C5 C4 168.5(3) . .
Ti1 C1 C5 C4 -61.7(3) . .
C2 C1 C5 Ti1 61.2(2) . .
B1 C1 C5 Ti1 -129.7(4) . .
O1 Ti1 C5 C4 50.0(3) . .
F22 Ti1 C5 C4 151.7(2) . .
C3 Ti1 C5 C4 39.0(2) . .
C2 Ti1 C5 C4 81.1(2) . .
C9 Ti1 C5 C4 -70.1(2) . .
C7 Ti1 C5 C4 -118.5(2) . .
C6 Ti1 C5 C4 -127.6(2) . .
C8 Ti1 C5 C4 -74.0(3) . .
C10 Ti1 C5 C4 -100.5(2) . .
C1 Ti1 C5 C4 119.7(3) . .
O1 Ti1 C5 C1 -69.6(3) . .
F22 Ti1 C5 C1 32.1(2) . .
C4 Ti1 C5 C1 -119.7(3) . .
C3 Ti1 C5 C1 -80.7(2) . .
C2 Ti1 C5 C1 -38.5(2) . .
C9 Ti1 C5 C1 170.3(2) . .
C7 Ti1 C5 C1 121.8(2) . .
C6 Ti1 C5 C1 112.8(2) . .
C8 Ti1 C5 C1 166.3(2) . .
C10 Ti1 C5 C1 139.8(2) . .
O1 Ti1 C6 C10 -125.1(2) . .
F22 Ti1 C6 C10 154.7(2) . .
C4 Ti1 C6 C10 22.2(3) . .
C3 Ti1 C6 C10 27.9(4) . .
C2 Ti1 C6 C10 95.2(3) . .
C9 Ti1 C6 C10 -37.0(2) . .
C7 Ti1 C6 C10 -115.2(3) . .
C5 Ti1 C6 C10 52.9(2) . .
C8 Ti1 C6 C10 -78.7(2) . .
C1 Ti1 C6 C10 86.3(2) . .
O1 Ti1 C6 C7 -9.9(3) . .
F22 Ti1 C6 C7 -90.1(2) . .
C4 Ti1 C6 C7 137.4(2) . .
C3 Ti1 C6 C7 143.1(3) . .
C2 Ti1 C6 C7 -149.6(2) . .
C9 Ti1 C6 C7 78.2(2) . .
C5 Ti1 C6 C7 168.1(2) . .
C8 Ti1 C6 C7 36.5(2) . .
C10 Ti1 C6 C7 115.2(3) . .
C1 Ti1 C6 C7 -158.5(2) . .
C10 C6 C7 C8 -0.2(4) . .
Ti1 C6 C7 C8 -65.8(2) . .
C10 C6 C7 Ti1 65.5(2) . .
O1 Ti1 C7 C8 -72.4(2) . .
F22 Ti1 C7 C8 -160.5(2) . .
C4 Ti1 C7 C8 50.3(3) . .
C3 Ti1 C7 C8 -10.1(5) . .
C2 Ti1 C7 C8 -147.5(4) . .
C9 Ti1 C7 C8 37.3(2) . .
C5 Ti1 C7 C8 99.9(2) . .
C6 Ti1 C7 C8 115.8(3) . .
C10 Ti1 C7 C8 78.8(2) . .
C1 Ti1 C7 C8 148.8(2) . .
O1 Ti1 C7 C6 171.8(2) . .
F22 Ti1 C7 C6 83.7(2) . .
C4 Ti1 C7 C6 -65.5(3) . .
C3 Ti1 C7 C6 -125.9(4) . .
C2 Ti1 C7 C6 96.7(4) . .
C9 Ti1 C7 C6 -78.5(2) . .
C5 Ti1 C7 C6 -15.9(3) . .
C8 Ti1 C7 C6 -115.8(3) . .
C10 Ti1 C7 C6 -37.0(2) . .
C1 Ti1 C7 C6 33.0(3) . .
C6 C7 C8 C9 2.3(4) . .
Ti1 C7 C8 C9 -62.7(2) . .
C6 C7 C8 Ti1 65.1(2) . .
O1 Ti1 C8 C7 104.6(2) . .
F22 Ti1 C8 C7 20.9(2) . .
C4 Ti1 C8 C7 -146.5(2) . .
C3 Ti1 C8 C7 175.7(2) . .
C2 Ti1 C8 C7 152.5(3) . .
C9 Ti1 C8 C7 -116.8(3) . .
C5 Ti1 C8 C7 -109.8(2) . .
C6 Ti1 C8 C7 -37.8(2) . .
C10 Ti1 C8 C7 -78.5(2) . .
C1 Ti1 C8 C7 -85.9(4) . .
O1 Ti1 C8 C9 -138.7(2) . .
F22 Ti1 C8 C9 137.7(2) . .
C4 Ti1 C8 C9 -29.7(3) . .
C3 Ti1 C8 C9 -67.5(3) . .
C2 Ti1 C8 C9 -90.7(4) . .
C7 Ti1 C8 C9 116.8(3) . .
C5 Ti1 C8 C9 7.0(3) . .
C6 Ti1 C8 C9 79.0(2) . .
C10 Ti1 C8 C9 38.3(2) . .
C1 Ti1 C8 C9 30.9(5) . .
C7 C8 C9 C10 -3.5(4) . .
Ti1 C8 C9 C10 -67.2(2) . .
C7 C8 C9 Ti1 63.7(2) . .
O1 Ti1 C9 C10 156.4(2) . .
F22 Ti1 C9 C10 52.5(3) . .
C4 Ti1 C9 C10 -93.6(2) . .
C3 Ti1 C9 C10 -117.7(2) . .
C2 Ti1 C9 C10 -100.0(3) . .
C7 Ti1 C9 C10 77.8(2) . .
C5 Ti1 C9 C10 -60.8(2) . .
C6 Ti1 C9 C10 36.2(2) . .
C8 Ti1 C9 C10 113.7(3) . .
C1 Ti1 C9 C10 -53.9(3) . .
O1 Ti1 C9 C8 42.7(2) . .
F22 Ti1 C9 C8 -61.3(3) . .
C4 Ti1 C9 C8 152.6(2) . .
C3 Ti1 C9 C8 128.6(2) . .
C2 Ti1 C9 C8 146.3(2) . .
C7 Ti1 C9 C8 -35.98(19) . .
C5 Ti1 C9 C8 -174.6(2) . .
C6 Ti1 C9 C8 -77.6(2) . .
C10 Ti1 C9 C8 -113.7(3) . .
C1 Ti1 C9 C8 -167.7(2) . .
C7 C6 C10 C9 -2.0(4) . .
Ti1 C6 C10 C9 62.9(2) . .
C7 C6 C10 Ti1 -64.9(2) . .
C8 C9 C10 C6 3.4(4) . .
Ti1 C9 C10 C6 -63.8(2) . .
C8 C9 C10 Ti1 67.2(2) . .
O1 Ti1 C10 C6 82.7(3) . .
F22 Ti1 C10 C6 -26.5(2) . .
C4 Ti1 C10 C6 -160.3(2) . .
C3 Ti1 C10 C6 -165.5(2) . .
C2 Ti1 C10 C6 -124.2(2) . .
C9 Ti1 C10 C6 116.9(3) . .
C7 Ti1 C10 C6 38.0(2) . .
C5 Ti1 C10 C6 -126.1(2) . .
C8 Ti1 C10 C6 78.4(2) . .
C1 Ti1 C10 C6 -104.1(2) . .
O1 Ti1 C10 C9 -34.2(3) . .
F22 Ti1 C10 C9 -143.4(2) . .
C4 Ti1 C10 C9 82.7(2) . .
C3 Ti1 C10 C9 77.6(2) . .
C2 Ti1 C10 C9 118.9(2) . .
C7 Ti1 C10 C9 -78.9(2) . .
C5 Ti1 C10 C9 117.0(2) . .
C6 Ti1 C10 C9 -116.9(3) . .
C8 Ti1 C10 C9 -38.5(2) . .
C1 Ti1 C10 C9 138.9(2) . .
C51 B2 C11 C12 -124.2(4) . .
C39 B2 C11 C12 116.2(4) . .
C45 B2 C11 C12 0.4(5) . .
C51 B2 C11 C15 42.0(4) . .
C39 B2 C11 C15 -77.7(4) . .
C45 B2 C11 C15 166.5(3) . .
C51 B2 C11 Ti2 133.2(3) . .
C39 B2 C11 Ti2 13.6(5) . .
C45 B2 C11 Ti2 -102.2(3) . .
O1 Ti2 C11 C12 144.7(2) . .
F40 Ti2 C11 C12 -133.7(2) . .
C14 Ti2 C11 C12 78.0(2) . .
C13 Ti2 C11 C12 36.7(2) . .
C15 Ti2 C11 C12 115.1(3) . .
C19 Ti2 C11 C12 4.2(3) . .
C17 Ti2 C11 C12 -55.5(3) . .
C18 Ti2 C11 C12 -18.8(3) . .
C16 Ti2 C11 C12 -84.1(3) . .
C20 Ti2 C11 C12 -64.0(6) . .
O1 Ti2 C11 C15 29.6(2) . .
F40 Ti2 C11 C15 111.2(2) . .
C14 Ti2 C11 C15 -37.13(19) . .
C13 Ti2 C11 C15 -78.4(2) . .
C19 Ti2 C11 C15 -110.9(3) . .
C17 Ti2 C11 C15 -170.6(2) . .
C18 Ti2 C11 C15 -133.9(2) . .
C12 Ti2 C11 C15 -115.1(3) . .
C16 Ti2 C11 C15 160.8(2) . .
C20 Ti2 C11 C15 -179(19) . .
O1 Ti2 C11 B2 -86.3(3) . .
F40 Ti2 C11 B2 -4.7(3) . .
C14 Ti2 C11 B2 -153.1(4) . .
C13 Ti2 C11 B2 165.7(4) . .
C15 Ti2 C11 B2 -115.9(4) . .
C19 Ti2 C11 B2 133.2(3) . .
C17 Ti2 C11 B2 73.5(4) . .
C18 Ti2 C11 B2 110.2(3) . .
C12 Ti2 C11 B2 129.0(4) . .
C16 Ti2 C11 B2 44.9(4) . .
C20 Ti2 C11 B2 65.0(6) . .
C15 C11 C12 C13 -0.7(4) . .
B2 C11 C12 C13 167.2(3) . .
Ti2 C11 C12 C13 -62.5(3) . .
C15 C11 C12 Ti2 61.8(2) . .
B2 C11 C12 Ti2 -130.3(4) . .
O1 Ti2 C12 C11 -53.6(3) . .
F40 Ti2 C12 C11 45.0(2) . .
C14 Ti2 C12 C11 -80.0(2) . .
C13 Ti2 C12 C11 -117.8(3) . .
C15 Ti2 C12 C11 -38.0(2) . .
C19 Ti2 C12 C11 -177.3(2) . .
C17 Ti2 C12 C11 128.9(2) . .
C18 Ti2 C12 C11 162.7(3) . .
C16 Ti2 C12 C11 121.6(2) . .
C20 Ti2 C12 C11 159.7(2) . .
O1 Ti2 C12 C13 64.2(3) . .
F40 Ti2 C12 C13 162.8(2) . .
C14 Ti2 C12 C13 37.8(2) . .
C15 Ti2 C12 C13 79.9(2) . .
C19 Ti2 C12 C13 -59.5(3) . .
C17 Ti2 C12 C13 -113.3(3) . .
C18 Ti2 C12 C13 -79.5(3) . .
C16 Ti2 C12 C13 -120.5(2) . .
C20 Ti2 C12 C13 -82.5(3) . .
C11 Ti2 C12 C13 117.8(3) . .
C11 C12 C13 C14 -0.4(4) . .
Ti2 C12 C13 C14 -65.3(3) . .
C11 C12 C13 Ti2 64.8(3) . .
O1 Ti2 C13 C14 -23.8(3) . .
F40 Ti2 C13 C14 91.6(2) . .
C15 Ti2 C13 C14 38.0(2) . .
C19 Ti2 C13 C14 -119.6(2) . .
C17 Ti2 C13 C14 -175.6(2) . .
C18 Ti2 C13 C14 -151.6(3) . .
C12 Ti2 C13 C14 114.8(3) . .
C16 Ti2 C13 C14 -159.2(3) . .
C20 Ti2 C13 C14 -118.9(2) . .
C11 Ti2 C13 C14 79.1(2) . .
O1 Ti2 C13 C12 -138.6(2) . .
F40 Ti2 C13 C12 -23.2(3) . .
C14 Ti2 C13 C12 -114.8(3) . .
C15 Ti2 C13 C12 -76.8(2) . .
C19 Ti2 C13 C12 125.6(2) . .
C17 Ti2 C13 C12 69.7(2) . .
C18 Ti2 C13 C12 93.6(2) . .
C16 Ti2 C13 C12 86.0(3) . .
C20 Ti2 C13 C12 126.4(2) . .
C11 Ti2 C13 C12 -35.7(2) . .
C12 C13 C14 C15 1.4(4) . .
Ti2 C13 C14 C15 -65.0(2) . .
C12 C13 C14 Ti2 66.4(3) . .
O1 Ti2 C14 C13 158.9(2) . .
F40 Ti2 C14 C13 -116.4(2) . .
C15 Ti2 C14 C13 -115.1(3) . .
C19 Ti2 C14 C13 64.9(2) . .
C17 Ti2 C14 C13 6.3(3) . .
C18 Ti2 C14 C13 29.0(3) . .
C12 Ti2 C14 C13 -38.1(2) . .
C16 Ti2 C14 C13 56.0(6) . .
C20 Ti2 C14 C13 88.7(3) . .
C11 Ti2 C14 C13 -78.5(2) . .
O1 Ti2 C14 C15 -86.0(2) . .
F40 Ti2 C14 C15 -1.3(2) . .
C13 Ti2 C14 C15 115.1(3) . .
C19 Ti2 C14 C15 -180.0(2) . .
C17 Ti2 C14 C15 121.5(2) . .
C18 Ti2 C14 C15 144.2(2) . .
C12 Ti2 C14 C15 77.0(2) . .
C16 Ti2 C14 C15 171.1(6) . .
C20 Ti2 C14 C15 -156.1(2) . .
C11 Ti2 C14 C15 36.64(19) . .
C13 C14 C15 C11 -1.9(4) . .
Ti2 C14 C15 C11 -66.8(2) . .
C13 C14 C15 Ti2 64.9(3) . .
C12 C11 C15 C14 1.6(4) . .
B2 C11 C15 C14 -167.6(3) . .
Ti2 C11 C15 C14 64.6(2) . .
C12 C11 C15 Ti2 -63.0(2) . .
B2 C11 C15 Ti2 127.8(3) . .
O1 Ti2 C15 C14 90.2(2) . .
F40 Ti2 C15 C14 179.0(2) . .
C13 Ti2 C15 C14 -37.62(19) . .
C19 Ti2 C15 C14 0.0(3) . .
C17 Ti2 C15 C14 -101.8(3) . .
C18 Ti2 C15 C14 -50.6(3) . .
C12 Ti2 C15 C14 -79.5(2) . .
C16 Ti2 C15 C14 -170.6(6) . .
C20 Ti2 C15 C14 62.5(5) . .
C11 Ti2 C15 C14 -116.8(3) . .
O1 Ti2 C15 C11 -153.0(2) . .
F40 Ti2 C15 C11 -64.25(19) . .
C14 Ti2 C15 C11 116.8(3) . .
C13 Ti2 C15 C11 79.2(2) . .
C19 Ti2 C15 C11 116.8(2) . .
C17 Ti2 C15 C11 15.0(4) . .
C18 Ti2 C15 C11 66.1(3) . .
C12 Ti2 C15 C11 37.26(19) . .
C16 Ti2 C15 C11 -53.8(6) . .
C20 Ti2 C15 C11 179(19) . .
O1 Ti2 C16 C20 -53.6(3) . .
F40 Ti2 C16 C20 -139.6(3) . .
C14 Ti2 C16 C20 47.0(8) . .
C13 Ti2 C16 C20 87.1(4) . .
C15 Ti2 C16 C20 -150.5(4) . .
C19 Ti2 C16 C20 36.6(2) . .
C17 Ti2 C16 C20 116.5(4) . .
C18 Ti2 C16 C20 78.2(3) . .
C12 Ti2 C16 C20 129.5(3) . .
C11 Ti2 C16 C20 170.4(2) . .
O1 Ti2 C16 C17 -170.2(3) . .
F40 Ti2 C16 C17 103.9(3) . .
C14 Ti2 C16 C17 -69.6(7) . .
C13 Ti2 C16 C17 -29.4(4) . .
C15 Ti2 C16 C17 93.0(6) . .
C19 Ti2 C16 C17 -79.9(3) . .
C18 Ti2 C16 C17 -38.3(3) . .
C12 Ti2 C16 C17 12.9(4) . .
C20 Ti2 C16 C17 -116.5(4) . .
C11 Ti2 C16 C17 53.9(4) . .
C20 C16 C17 C18 1.0(5) . .
Ti2 C16 C17 C18 66.3(3) . .
C20 C16 C17 Ti2 -65.3(3) . .
O1 Ti2 C17 C18 -100.8(4) . .
F40 Ti2 C17 C18 176.4(3) . .
C14 Ti2 C17 C18 40.7(4) . .
C13 Ti2 C17 C18 44.4(3) . .
C15 Ti2 C17 C18 95.5(3) . .
C19 Ti2 C17 C18 -37.5(2) . .
C12 Ti2 C17 C18 77.0(3) . .
C16 Ti2 C17 C18 -114.0(4) . .
C20 Ti2 C17 C18 -78.2(3) . .
C11 Ti2 C17 C18 104.5(3) . .
O1 Ti2 C17 C16 13.2(4) . .
F40 Ti2 C17 C16 -69.6(3) . .
C14 Ti2 C17 C16 154.7(3) . .
C13 Ti2 C17 C16 158.4(3) . .
C15 Ti2 C17 C16 -150.5(3) . .
C19 Ti2 C17 C16 76.5(3) . .
C18 Ti2 C17 C16 114.0(4) . .
C12 Ti2 C17 C16 -169.0(3) . .
C20 Ti2 C17 C16 35.8(3) . .
C11 Ti2 C17 C16 -141.5(3) . .
C16 C17 C18 C19 -2.8(5) . .
Ti2 C17 C18 C19 64.1(3) . .
C16 C17 C18 Ti2 -66.9(3) . .
O1 Ti2 C18 C19 -4.9(4) . .
F40 Ti2 C18 C19 -119.2(3) . .
C14 Ti2 C18 C19 93.0(3) . .
C13 Ti2 C18 C19 109.5(3) . .
C15 Ti2 C18 C19 120.8(3) . .
C17 Ti2 C18 C19 -115.1(4) . .
C12 Ti2 C18 C19 145.0(3) . .
C16 Ti2 C18 C19 -77.1(3) . .
C20 Ti2 C18 C19 -37.5(2) . .
C11 Ti2 C18 C19 155.5(2) . .
O1 Ti2 C18 C17 110.2(3) . .
F40 Ti2 C18 C17 -4.1(4) . .
C14 Ti2 C18 C17 -151.9(3) . .
C13 Ti2 C18 C17 -135.3(3) . .
C15 Ti2 C18 C17 -124.0(3) . .
C19 Ti2 C18 C17 115.1(4) . .
C12 Ti2 C18 C17 -99.9(3) . .
C16 Ti2 C18 C17 38.0(3) . .
C20 Ti2 C18 C17 77.7(3) . .
C11 Ti2 C18 C17 -89.4(3) . .
C17 C18 C19 C20 3.5(5) . .
Ti2 C18 C19 C20 68.0(3) . .
C17 C18 C19 Ti2 -64.5(3) . .
O1 Ti2 C19 C20 61.7(3) . .
F40 Ti2 C19 C20 -30.9(3) . .
C14 Ti2 C19 C20 147.8(2) . .
C13 Ti2 C19 C20 178.9(3) . .
C15 Ti2 C19 C20 147.7(2) . .
C17 Ti2 C19 C20 -76.8(3) . .
C18 Ti2 C19 C20 -114.5(4) . .
C12 Ti2 C19 C20 -151.4(2) . .
C16 Ti2 C19 C20 -35.6(3) . .
C11 Ti2 C19 C20 -153.9(3) . .
O1 Ti2 C19 C18 176.2(3) . .
F40 Ti2 C19 C18 83.6(3) . .
C14 Ti2 C19 C18 -97.8(3) . .
C13 Ti2 C19 C18 -66.6(3) . .
C15 Ti2 C19 C18 -97.8(3) . .
C17 Ti2 C19 C18 37.6(3) . .
C12 Ti2 C19 C18 -36.9(3) . .
C16 Ti2 C19 C18 78.9(3) . .
C20 Ti2 C19 C18 114.5(4) . .
C11 Ti2 C19 C18 -39.5(4) . .
C17 C16 C20 C19 1.2(5) . .
Ti2 C16 C20 C19 -62.6(3) . .
C17 C16 C20 Ti2 63.8(3) . .
C18 C19 C20 C16 -3.0(5) . .
Ti2 C19 C20 C16 64.1(3) . .
C18 C19 C20 Ti2 -67.0(3) . .
O1 Ti2 C20 C16 126.0(3) . .
F40 Ti2 C20 C16 39.1(3) . .
C14 Ti2 C20 C16 -161.7(3) . .
C13 Ti2 C20 C16 -118.5(3) . .
C15 Ti2 C20 C16 154.0(4) . .
C19 Ti2 C20 C16 -117.2(4) . .
C17 Ti2 C20 C16 -37.3(3) . .
C18 Ti2 C20 C16 -79.1(3) . .
C12 Ti2 C20 C16 -75.5(4) . .
C11 Ti2 C20 C16 -27.5(7) . .
O1 Ti2 C20 C19 -116.8(3) . .
F40 Ti2 C20 C19 156.3(2) . .
C14 Ti2 C20 C19 -44.5(3) . .
C13 Ti2 C20 C19 -1.3(3) . .
C15 Ti2 C20 C19 -88.8(4) . .
C17 Ti2 C20 C19 79.9(3) . .
C18 Ti2 C20 C19 38.2(2) . .
C12 Ti2 C20 C19 41.7(4) . .
C16 Ti2 C20 C19 117.2(4) . .
C11 Ti2 C20 C19 89.7(6) . .
C1 B1 C21 C22 2.1(5) . .
C33 B1 C21 C22 125.3(4) . .
C27 B1 C21 C22 -112.9(4) . .
C1 B1 C21 C26 -178.3(3) . .
C33 B1 C21 C26 -55.0(4) . .
C27 B1 C21 C26 66.7(4) . .
O1 Ti1 F22 C22 149.5(4) . .
C4 Ti1 F22 C22 32.1(4) . .
C3 Ti1 F22 C22 70.2(4) . .
C2 Ti1 F22 C22 63.3(4) . .
C9 Ti1 F22 C22 -99.3(4) . .
C7 Ti1 F22 C22 -120.6(4) . .
C5 Ti1 F22 C22 10.7(4) . .
C6 Ti1 F22 C22 -85.4(4) . .
C8 Ti1 F22 C22 -132.2(3) . .
C10 Ti1 F22 C22 -70.8(4) . .
C1 Ti1 F22 C22 28.7(3) . .
C26 C21 C22 C23 -1.0(5) . .
B1 C21 C22 C23 178.7(3) . .
C26 C21 C22 F22 -179.4(3) . .
B1 C21 C22 F22 0.2(5) . .
Ti1 F22 C22 C23 156.1(3) . .
Ti1 F22 C22 C21 -25.2(5) . .
C21 C22 C23 F23 -179.0(3) . .
F22 C22 C23 F23 -0.4(5) . .
C21 C22 C23 C24 -0.2(6) . .
F22 C22 C23 C24 178.4(3) . .
F23 C23 C24 F24 0.6(5) . .
C22 C23 C24 F24 -178.3(3) . .
F23 C23 C24 C25 179.3(3) . .
C22 C23 C24 C25 0.4(5) . .
F24 C24 C25 F25 1.0(6) . .
C23 C24 C25 F25 -177.7(3) . .
F24 C24 C25 C26 179.2(3) . .
C23 C24 C25 C26 0.5(6) . .
F25 C25 C26 F26 0.0(5) . .
C24 C25 C26 F26 -178.1(3) . .
F25 C25 C26 C21 176.3(3) . .
C24 C25 C26 C21 -1.9(6) . .
C22 C21 C26 F26 178.2(3) . .
B1 C21 C26 F26 -1.5(5) . .
C22 C21 C26 C25 2.0(5) . .
B1 C21 C26 C25 -177.8(3) . .
C1 B1 C27 C28 -123.1(4) . .
C21 B1 C27 C28 -1.1(5) . .
C33 B1 C27 C28 118.1(4) . .
C1 B1 C27 C32 55.4(4) . .
C21 B1 C27 C32 177.4(3) . .
C33 B1 C27 C32 -63.5(4) . .
C32 C27 C28 F28 179.4(3) . .
B1 C27 C28 F28 -2.1(5) . .
C32 C27 C28 C29 -0.5(5) . .
B1 C27 C28 C29 178.0(3) . .
F28 C28 C29 F29 -0.3(5) . .
C27 C28 C29 F29 179.6(3) . .
F28 C28 C29 C30 -179.0(3) . .
C27 C28 C29 C30 0.9(6) . .
F29 C29 C30 F30 0.1(5) . .
C28 C29 C30 F30 178.8(3) . .
F29 C29 C30 C31 179.8(3) . .
C28 C29 C30 C31 -1.4(6) . .
F30 C30 C31 F31 -0.7(5) . .
C29 C30 C31 F31 179.6(3) . .
F30 C30 C31 C32 -178.5(3) . .
C29 C30 C31 C32 1.7(6) . .
F31 C31 C32 F32 -0.5(5) . .
C30 C31 C32 F32 177.3(3) . .
F31 C31 C32 C27 -179.3(3) . .
C30 C31 C32 C27 -1.5(6) . .
C28 C27 C32 F32 -177.9(3) . .
B1 C27 C32 F32 3.3(5) . .
C28 C27 C32 C31 0.9(5) . .
B1 C27 C32 C31 -177.8(3) . .
C1 B1 C33 C34 55.7(4) . .
C21 B1 C33 C34 -68.9(4) . .
C27 B1 C33 C34 168.8(3) . .
C1 B1 C33 C38 -126.8(4) . .
C21 B1 C33 C38 108.6(4) . .
C27 B1 C33 C38 -13.7(5) . .
C38 C33 C34 F34 -176.9(3) . .
B1 C33 C34 F34 0.9(5) . .
C38 C33 C34 C35 2.8(6) . .
B1 C33 C34 C35 -179.4(4) . .
F34 C34 C35 F35 -2.0(5) . .
C33 C34 C35 F35 178.3(3) . .
F34 C34 C35 C36 178.4(3) . .
C33 C34 C35 C36 -1.4(6) . .
F35 C35 C36 F36 0.3(6) . .
C34 C35 C36 F36 179.9(3) . .
F35 C35 C36 C37 179.6(4) . .
C34 C35 C36 C37 -0.8(6) . .
F36 C36 C37 F37 2.0(6) . .
C35 C36 C37 F37 -177.3(4) . .
F36 C36 C37 C38 -179.5(4) . .
C35 C36 C37 C38 1.2(7) . .
F37 C37 C38 F38 -0.3(6) . .
C36 C37 C38 F38 -178.8(4) . .
F37 C37 C38 C33 179.0(4) . .
C36 C37 C38 C33 0.5(7) . .
C34 C33 C38 F38 177.0(3) . .
B1 C33 C38 F38 -0.7(6) . .
C34 C33 C38 C37 -2.3(6) . .
B1 C33 C38 C37 180.0(4) . .
C11 B2 C39 C40 -13.4(5) . .
C51 B2 C39 C40 -128.1(3) . .
C45 B2 C39 C40 108.6(4) . .
C11 B2 C39 C44 171.4(3) . .
C51 B2 C39 C44 56.6(4) . .
C45 B2 C39 C44 -66.6(4) . .
O1 Ti2 F40 C40 105.0(3) . .
C14 Ti2 F40 C40 22.3(4) . .
C13 Ti2 F40 C40 -21.5(4) . .
C15 Ti2 F40 C40 21.6(3) . .
C19 Ti2 F40 C40 -159.3(3) . .
C17 Ti2 F40 C40 -122.1(4) . .
C18 Ti2 F40 C40 -119.8(3) . .
C12 Ti2 F40 C40 -34.7(3) . .
C16 Ti2 F40 C40 -155.2(4) . .
C20 Ti2 F40 C40 -176.1(3) . .
C11 Ti2 F40 C40 -10.5(3) . .
C44 C39 C40 C41 -1.7(5) . .
B2 C39 C40 C41 -177.2(3) . .
C44 C39 C40 F40 178.7(3) . .
B2 C39 C40 F40 3.1(5) . .
Ti2 F40 C40 C39 12.6(5) . .
Ti2 F40 C40 C41 -167.1(2) . .
C39 C40 C41 F41 -179.3(3) . .
F40 C40 C41 F41 0.3(4) . .
C39 C40 C41 C42 0.5(5) . .
F40 C40 C41 C42 -179.8(3) . .
F41 C41 C42 F42 -0.2(5) . .
C40 C41 C42 F42 180.0(3) . .
F41 C41 C42 C43 179.9(3) . .
C40 C41 C42 C43 0.1(5) . .
F42 C42 C43 F43 0.8(5) . .
C41 C42 C43 F43 -179.3(3) . .
F42 C42 C43 C44 -179.2(3) . .
C41 C42 C43 C44 0.7(5) . .
F43 C43 C44 F44 -1.0(5) . .
C42 C43 C44 F44 179.0(3) . .
F43 C43 C44 C39 177.8(3) . .
C42 C43 C44 C39 -2.1(6) . .
C40 C39 C44 F44 -178.7(3) . .
B2 C39 C44 F44 -2.7(5) . .
C40 C39 C44 C43 2.5(5) . .
B2 C39 C44 C43 178.5(3) . .
C11 B2 C45 C46 60.9(4) . .
C51 B2 C45 C46 177.6(3) . .
C39 B2 C45 C46 -62.6(4) . .
C11 B2 C45 C50 -129.5(4) . .
C51 B2 C45 C50 -12.8(5) . .
C39 B2 C45 C50 107.0(4) . .
C50 C45 C46 F46 -174.6(3) . .
B2 C45 C46 F46 -3.7(5) . .
C50 C45 C46 C47 1.7(5) . .
B2 C45 C46 C47 172.7(3) . .
F46 C46 C47 F47 -1.0(5) . .
C45 C46 C47 F47 -177.5(3) . .
F46 C46 C47 C48 177.5(3) . .
C45 C46 C47 C48 1.0(6) . .
F47 C47 C48 F68 -2.4(5) . .
C46 C47 C48 F68 179.2(3) . .
F47 C47 C48 C49 175.8(3) . .
C46 C47 C48 C49 -2.6(5) . .
F68 C48 C49 F49 0.5(5) . .
C47 C48 C49 F49 -177.7(3) . .
F68 C48 C49 C50 179.5(3) . .
C47 C48 C49 C50 1.3(5) . .
F49 C49 C50 F50 1.9(5) . .
C48 C49 C50 F50 -177.1(3) . .
F49 C49 C50 C45 -179.2(3) . .
C48 C49 C50 C45 1.7(5) . .
C46 C45 C50 F50 175.7(3) . .
B2 C45 C50 F50 5.5(5) . .
C46 C45 C50 C49 -3.1(5) . .
B2 C45 C50 C49 -173.3(3) . .
C11 B2 C51 C52 68.5(4) . .
C39 B2 C51 C52 -168.9(3) . .
C45 B2 C51 C52 -54.1(4) . .
C11 B2 C51 C56 -101.9(4) . .
C39 B2 C51 C56 20.7(5) . .
C45 B2 C51 C56 135.5(3) . .
C56 C51 C52 F52 175.7(3) . .
B2 C51 C52 F52 4.0(5) . .
C56 C51 C52 C53 -5.3(5) . .
B2 C51 C52 C53 -177.0(3) . .
F52 C52 C53 F53 0.9(5) . .
C51 C52 C53 F53 -178.1(3) . .
F52 C52 C53 C54 -176.6(3) . .
C51 C52 C53 C54 4.4(5) . .
F53 C53 C54 F54 0.6(5) . .
C52 C53 C54 F54 178.1(3) . .
F53 C53 C54 C55 -178.4(3) . .
C52 C53 C54 C55 -0.9(5) . .
F54 C54 C55 F55 0.6(5) . .
C53 C54 C55 F55 179.6(3) . .
F54 C54 C55 C56 -179.8(3) . .
C53 C54 C55 C56 -0.9(5) . .
F55 C55 C56 F56 -3.2(5) . .
C54 C55 C56 F56 177.3(3) . .
F55 C55 C56 C51 179.0(3) . .
C54 C55 C56 C51 -0.5(6) . .
C52 C51 C56 F56 -174.4(3) . .
B2 C51 C56 F56 -3.1(5) . .
C52 C51 C56 C55 3.3(5) . .
B2 C51 C56 C55 174.5(3) . .
F22' Ti1' O1' Ti2' 3(6) . .
C4' Ti1' O1' Ti2' 137(6) . .
C3' Ti1' O1' Ti2' 120(6) . .
C2' Ti1' O1' Ti2' 86(6) . .
C8' Ti1' O1' Ti2' -134(6) . .
C5' Ti1' O1' Ti2' 107(6) . .
C9' Ti1' O1' Ti2' -109(6) . .
C6' Ti1' O1' Ti2' -75(6) . .
C10' Ti1' O1' Ti2' -78(6) . .
C7' Ti1' O1' Ti2' -119(6) . .
C1' Ti1' O1' Ti2' 72(6) . .
C27' B1' C1' C5' -6.5(5) . .
C33' B1' C1' C5' -128.1(4) . .
C21' B1' C1' C5' 111.0(4) . .
C27' B1' C1' C2' 160.1(3) . .
C33' B1' C1' C2' 38.5(4) . .
C21' B1' C1' C2' -82.4(4) . .
C27' B1' C1' Ti1' -106.9(3) . .
C33' B1' C1' Ti1' 131.5(3) . .
C21' B1' C1' Ti1' 10.6(4) . .
O1' Ti1' C1' C5' 137.9(2) . .
F22' Ti1' C1' C5' -145.0(2) . .
C4' Ti1' C1' C5' 36.5(2) . .
C3' Ti1' C1' C5' 77.9(2) . .
C2' Ti1' C1' C5' 114.1(3) . .
C8' Ti1' C1' C5' -7.0(3) . .
C9' Ti1' C1' C5' -37.4(6) . .
C6' Ti1' C1' C5' -69.4(3) . .
C10' Ti1' C1' C5' -91.1(3) . .
C7' Ti1' C1' C5' -34.0(3) . .
O1' Ti1' C1' C2' 23.8(2) . .
F22' Ti1' C1' C2' 100.9(2) . .
C4' Ti1' C1' C2' -77.5(2) . .
C3' Ti1' C1' C2' -36.1(2) . .
C8' Ti1' C1' C2' -121.1(2) . .
C5' Ti1' C1' C2' -114.1(3) . .
C9' Ti1' C1' C2' -151.5(4) . .
C6' Ti1' C1' C2' 176.5(2) . .
C10' Ti1' C1' C2' 154.9(2) . .
C7' Ti1' C1' C2' -148.1(2) . .
O1' Ti1' C1' B1' -95.0(3) . .
F22' Ti1' C1' B1' -17.9(3) . .
C4' Ti1' C1' B1' 163.6(4) . .
C3' Ti1' C1' B1' -155.0(4) . .
C2' Ti1' C1' B1' -118.9(4) . .
C8' Ti1' C1' B1' 120.0(3) . .
C5' Ti1' C1' B1' 127.0(4) . .
C9' Ti1' C1' B1' 89.7(5) . .
C6' Ti1' C1' B1' 57.7(3) . .
C10' Ti1' C1' B1' 36.0(4) . .
C7' Ti1' C1' B1' 93.0(3) . .
Ti1' O1' Ti2' F40' -84(6) . .
Ti1' O1' Ti2' C14' 42(6) . .
Ti1' O1' Ti2' C13' 55(6) . .
Ti1' O1' Ti2' C19' 146(6) . .
Ti1' O1' Ti2' C15' 7(6) . .
Ti1' O1' Ti2' C18' 153(6) . .
Ti1' O1' Ti2' C17' -161(6) . .
Ti1' O1' Ti2' C12' 19(6) . .
Ti1' O1' Ti2' C20' 174(100) . .
Ti1' O1' Ti2' C16' -157(6) . .
Ti1' O1' Ti2' C11' -10(6) . .
C5' C1' C2' C3' 2.3(4) . .
B1' C1' C2' C3' -167.1(3) . .
Ti1' C1' C2' C3' 64.8(2) . .
C5' C1' C2' Ti1' -62.5(2) . .
B1' C1' C2' Ti1' 128.0(3) . .
O1' Ti1' C2' C3' 83.3(2) . .
F22' Ti1' C2' C3' 170.5(2) . .
C4' Ti1' C2' C3' -38.0(2) . .
C8' Ti1' C2' C3' -22.6(3) . .
C5' Ti1' C2' C3' -80.3(2) . .
C9' Ti1' C2' C3' 37.8(5) . .
C6' Ti1' C2' C3' -123.2(3) . .
C10' Ti1' C2' C3' 165.1(4) . .
C7' Ti1' C2' C3' -73.2(3) . .
C1' Ti1' C2' C3' -117.7(3) . .
O1' Ti1' C2' C1' -158.9(2) . .
F22' Ti1' C2' C1' -71.8(2) . .
C4' Ti1' C2' C1' 79.8(2) . .
C3' Ti1' C2' C1' 117.7(3) . .
C8' Ti1' C2' C1' 95.1(3) . .
C5' Ti1' C2' C1' 37.47(19) . .
C9' Ti1' C2' C1' 155.5(3) . .
C6' Ti1' C2' C1' -5.5(4) . .
C10' Ti1' C2' C1' -77.2(5) . .
C7' Ti1' C2' C1' 44.6(3) . .
C1' C2' C3' C4' -2.9(4) . .
Ti1' C2' C3' C4' 63.8(2) . .
C1' C2' C3' Ti1' -66.7(2) . .
O1' Ti1' C3' C2' -92.7(2) . .
F22' Ti1' C3' C2' -10.6(2) . .
C4' Ti1' C3' C2' 115.2(3) . .
C8' Ti1' C3' C2' 164.9(2) . .
C5' Ti1' C3' C2' 76.6(2) . .
C9' Ti1' C3' C2' -164.0(2) . .
C6' Ti1' C3' C2' 110.6(3) . .
C10' Ti1' C3' C2' -166.6(4) . .
C7' Ti1' C3' C2' 129.1(2) . .
C1' Ti1' C3' C2' 36.57(19) . .
O1' Ti1' C3' C4' 152.1(2) . .
F22' Ti1' C3' C4' -125.8(2) . .
C2' Ti1' C3' C4' -115.2(3) . .
C8' Ti1' C3' C4' 49.8(2) . .
C5' Ti1' C3' C4' -38.6(2) . .
C9' Ti1' C3' C4' 80.8(3) . .
C6' Ti1' C3' C4' -4.6(4) . .
C10' Ti1' C3' C4' 78.2(5) . .
C7' Ti1' C3' C4' 13.9(3) . .
C1' Ti1' C3' C4' -78.6(2) . .
C2' C3' C4' C5' 2.2(4) . .
Ti1' C3' C4' C5' 66.7(2) . .
C2' C3' C4' Ti1' -64.5(2) . .
O1' Ti1' C4' C3' -30.2(2) . .
F22' Ti1' C4' C3' 77.1(3) . .
C2' Ti1' C4' C3' 37.5(2) . .
C8' Ti1' C4' C3' -132.5(2) . .
C5' Ti1' C4' C3' 114.0(3) . .
C9' Ti1' C4' C3' -120.1(2) . .
C6' Ti1' C4' C3' 177.3(2) . .
C10' Ti1' C4' C3' -152.2(2) . .
C7' Ti1' C4' C3' -167.5(2) . .
C1' Ti1' C4' C3' 79.0(2) . .
O1' Ti1' C4' C5' -144.2(2) . .
F22' Ti1' C4' C5' -36.9(3) . .
C3' Ti1' C4' C5' -114.0(3) . .
C2' Ti1' C4' C5' -76.5(2) . .
C8' Ti1' C4' C5' 113.4(2) . .
C9' Ti1' C4' C5' 125.9(2) . .
C6' Ti1' C4' C5' 63.3(2) . .
C10' Ti1' C4' C5' 93.8(3) . .
C7' Ti1' C4' C5' 78.5(2) . .
C1' Ti1' C4' C5' -35.0(2) . .
C2' C1' C5' C4' -0.9(4) . .
B1' C1' C5' C4' 167.8(3) . .
Ti1' C1' C5' C4' -62.5(2) . .
C2' C1' C5' Ti1' 61.6(2) . .
B1' C1' C5' Ti1' -129.7(4) . .
C3' C4' C5' C1' -0.8(4) . .
Ti1' C4' C5' C1' 65.5(3) . .
C3' C4' C5' Ti1' -66.3(2) . .
O1' Ti1' C5' C1' -64.1(3) . .
F22' Ti1' C5' C1' 34.2(2) . .
C4' Ti1' C5' C1' -118.7(3) . .
C3' Ti1' C5' C1' -80.3(2) . .
C2' Ti1' C5' C1' -38.9(2) . .
C8' Ti1' C5' C1' 174.7(2) . .
C9' Ti1' C5' C1' 165.6(2) . .
C6' Ti1' C5' C1' 117.1(2) . .
C10' Ti1' C5' C1' 121.4(2) . .
C7' Ti1' C5' C1' 146.4(3) . .
O1' Ti1' C5' C4' 54.6(3) . .
F22' Ti1' C5' C4' 152.9(2) . .
C3' Ti1' C5' C4' 38.3(2) . .
C2' Ti1' C5' C4' 79.8(2) . .
C8' Ti1' C5' C4' -66.7(2) . .
C9' Ti1' C5' C4' -75.7(3) . .
C6' Ti1' C5' C4' -124.3(2) . .
C10' Ti1' C5' C4' -120.0(2) . .
C7' Ti1' C5' C4' -94.9(2) . .
C1' Ti1' C5' C4' 118.7(3) . .
O1' Ti1' C6' C7' -120.1(3) . .
F22' Ti1' C6' C7' 160.3(3) . .
C4' Ti1' C6' C7' 27.8(3) . .
C3' Ti1' C6' C7' 30.7(4) . .
C2' Ti1' C6' C7' 93.8(3) . .
C8' Ti1' C6' C7' -37.0(2) . .
C5' Ti1' C6' C7' 59.0(3) . .
C9' Ti1' C6' C7' -78.2(3) . .
C10' Ti1' C6' C7' -115.1(4) . .
C1' Ti1' C6' C7' 90.5(3) . .
O1' Ti1' C6' C10' -4.9(3) . .
F22' Ti1' C6' C10' -84.5(3) . .
C4' Ti1' C6' C10' 142.9(3) . .
C3' Ti1' C6' C10' 145.8(3) . .
C2' Ti1' C6' C10' -151.1(3) . .
C8' Ti1' C6' C10' 78.1(3) . .
C5' Ti1' C6' C10' 174.1(3) . .
C9' Ti1' C6' C10' 36.9(2) . .
C7' Ti1' C6' C10' 115.1(4) . .
C1' Ti1' C6' C10' -154.4(3) . .
C10' C6' C7' C8' -2.4(4) . .
Ti1' C6' C7' C8' 63.0(3) . .
C10' C6' C7' Ti1' -65.4(3) . .
O1' Ti1' C7' C6' 90.2(3) . .
F22' Ti1' C7' C6' -21.4(3) . .
C4' Ti1' C7' C6' -154.3(3) . .
C3' Ti1' C7' C6' -162.3(2) . .
C2' Ti1' C7' C6' -124.9(3) . .
C8' Ti1' C7' C6' 116.9(4) . .
C5' Ti1' C7' C6' -118.8(3) . .
C9' Ti1' C7' C6' 78.6(3) . .
C10' Ti1' C7' C6' 38.0(2) . .
C1' Ti1' C7' C6' -100.1(3) . .
O1' Ti1' C7' C8' -26.8(4) . .
F22' Ti1' C7' C8' -138.3(2) . .
C4' Ti1' C7' C8' 88.8(3) . .
C3' Ti1' C7' C8' 80.8(3) . .
C2' Ti1' C7' C8' 118.2(3) . .
C5' Ti1' C7' C8' 124.3(3) . .
C9' Ti1' C7' C8' -38.3(2) . .
C6' Ti1' C7' C8' -116.9(4) . .
C10' Ti1' C7' C8' -78.9(3) . .
C1' Ti1' C7' C8' 142.9(2) . .
C6' C7' C8' C9' 3.0(4) . .
Ti1' C7' C8' C9' 66.8(3) . .
C6' C7' C8' Ti1' -63.8(3) . .
O1' Ti1' C8' C7' 161.3(2) . .
F22' Ti1' C8' C7' 61.4(3) . .
C4' Ti1' C8' C7' -86.6(3) . .
C3' Ti1' C8' C7' -112.9(3) . .
C2' Ti1' C8' C7' -99.7(3) . .
C5' Ti1' C8' C7' -54.3(3) . .
C9' Ti1' C8' C7' 113.6(4) . .
C6' Ti1' C8' C7' 36.2(2) . .
C10' Ti1' C8' C7' 77.7(3) . .
C1' Ti1' C8' C7' -50.4(3) . .
O1' Ti1' C8' C9' 47.7(3) . .
F22' Ti1' C8' C9' -52.2(3) . .
C4' Ti1' C8' C9' 159.8(3) . .
C3' Ti1' C8' C9' 133.6(3) . .
C2' Ti1' C8' C9' 146.7(2) . .
C5' Ti1' C8' C9' -167.9(3) . .
C6' Ti1' C8' C9' -77.4(3) . .
C10' Ti1' C8' C9' -35.9(2) . .
C7' Ti1' C8' C9' -113.6(4) . .
C1' Ti1' C8' C9' -163.9(2) . .
C7' C8' C9' C10' -2.6(4) . .
Ti1' C8' C9' C10' 64.3(3) . .
C7' C8' C9' Ti1' -66.9(3) . .
O1' Ti1' C9' C10' 109.3(2) . .
F22' Ti1' C9' C10' 26.8(3) . .
C4' Ti1' C9' C10' -139.7(2) . .
C3' Ti1' C9' C10' -178.5(2) . .
C2' Ti1' C9' C10' 155.5(3) . .
C8' Ti1' C9' C10' -117.4(4) . .
C5' Ti1' C9' C10' -101.5(3) . .
C6' Ti1' C9' C10' -38.0(2) . .
C7' Ti1' C9' C10' -78.8(3) . .
C1' Ti1' C9' C10' -74.9(5) . .
O1' Ti1' C9' C8' -133.3(3) . .
F22' Ti1' C9' C8' 144.2(3) . .
C4' Ti1' C9' C8' -22.2(3) . .
C3' Ti1' C9' C8' -61.1(3) . .
C2' Ti1' C9' C8' -87.1(4) . .
C5' Ti1' C9' C8' 16.0(4) . .
C6' Ti1' C9' C8' 79.5(3) . .
C10' Ti1' C9' C8' 117.4(4) . .
C7' Ti1' C9' C8' 38.6(3) . .
C1' Ti1' C9' C8' 42.5(6) . .
C8' C9' C10' C6' 1.2(4) . .
Ti1' C9' C10' C6' 64.6(3) . .
C8' C9' C10' Ti1' -63.4(3) . .
C7' C6' C10' C9' 0.8(4) . .
Ti1' C6' C10' C9' -64.9(3) . .
C7' C6' C10' Ti1' 65.7(3) . .
O1' Ti1' C10' C9' -68.6(2) . .
F22' Ti1' C10' C9' -154.7(2) . .
C4' Ti1' C10' C9' 60.0(3) . .
C3' Ti1' C10' C9' 3.7(5) . .
C2' Ti1' C10' C9' -149.3(4) . .
C8' Ti1' C10' C9' 36.6(2) . .
C5' Ti1' C10' C9' 107.8(3) . .
C6' Ti1' C10' C9' 115.3(4) . .
C7' Ti1' C10' C9' 78.2(3) . .
C1' Ti1' C10' C9' 153.4(2) . .
O1' Ti1' C10' C6' 176.1(3) . .
F22' Ti1' C10' C6' 90.0(3) . .
C4' Ti1' C10' C6' -55.3(4) . .
C3' Ti1' C10' C6' -111.6(5) . .
C2' Ti1' C10' C6' 95.4(5) . .
C8' Ti1' C10' C6' -78.7(3) . .
C5' Ti1' C10' C6' -7.5(4) . .
C9' Ti1' C10' C6' -115.3(4) . .
C7' Ti1' C10' C6' -37.1(2) . .
C1' Ti1' C10' C6' 38.1(4) . .
C45' B2' C11' C12' -125.1(4) . .
C39' B2' C11' C12' 113.6(4) . .
C51' B2' C11' C12' -2.2(6) . .
C45' B2' C11' C15' 40.4(4) . .
C39' B2' C11' C15' -80.9(4) . .
C51' B2' C11' C15' 163.3(3) . .
C45' B2' C11' Ti2' 130.7(3) . .
C39' B2' C11' Ti2' 9.4(5) . .
C51' B2' C11' Ti2' -106.4(3) . .
O1' Ti2' C11' C12' 145.4(2) . .
F40' Ti2' C11' C12' -129.8(2) . .
C14' Ti2' C11' C12' 78.3(2) . .
C13' Ti2' C11' C12' 37.1(2) . .
C19' Ti2' C11' C12' 5.5(3) . .
C15' Ti2' C11' C12' 115.2(3) . .
C18' Ti2' C11' C12' -20.8(3) . .
C17' Ti2' C11' C12' -57.4(3) . .
C20' Ti2' C11' C12' -53.0(7) . .
C16' Ti2' C11' C12' -85.8(3) . .
O1' Ti2' C11' C15' 30.2(2) . .
F40' Ti2' C11' C15' 115.0(2) . .
C14' Ti2' C11' C15' -36.87(19) . .
C13' Ti2' C11' C15' -78.1(2) . .
C19' Ti2' C11' C15' -109.7(3) . .
C18' Ti2' C11' C15' -135.9(2) . .
C17' Ti2' C11' C15' -172.6(2) . .
C12' Ti2' C11' C15' -115.2(3) . .
C20' Ti2' C11' C15' -168.2(6) . .
C16' Ti2' C11' C15' 159.0(2) . .
O1' Ti2' C11' B2' -83.7(3) . .
F40' Ti2' C11' B2' 1.1(3) . .
C14' Ti2' C11' B2' -150.8(4) . .
C13' Ti2' C11' B2' 168.0(4) . .
C19' Ti2' C11' B2' 136.4(3) . .
C15' Ti2' C11' B2' -113.9(4) . .
C18' Ti2' C11' B2' 110.2(3) . .
C17' Ti2' C11' B2' 73.5(3) . .
C12' Ti2' C11' B2' 130.9(4) . .
C20' Ti2' C11' B2' 77.9(7) . .
C16' Ti2' C11' B2' 45.1(4) . .
C15' C11' C12' C13' -0.5(4) . .
B2' C11' C12' C13' 166.6(4) . .
Ti2' C11' C12' C13' -62.6(3) . .
C15' C11' C12' Ti2' 62.1(2) . .
B2' C11' C12' Ti2' -130.8(4) . .
O1' Ti2' C12' C11' -52.2(3) . .
F40' Ti2' C12' C11' 48.3(2) . .
C14' Ti2' C12' C11' -79.4(2) . .
C13' Ti2' C12' C11' -117.1(3) . .
C19' Ti2' C12' C11' -176.3(2) . .
C15' Ti2' C12' C11' -37.9(2) . .
C18' Ti2' C12' C11' 160.6(2) . .
C17' Ti2' C12' C11' 127.9(2) . .
C20' Ti2' C12' C11' 164.2(2) . .
C16' Ti2' C12' C11' 122.9(2) . .
O1' Ti2' C12' C13' 64.9(3) . .
F40' Ti2' C12' C13' 165.4(2) . .
C14' Ti2' C12' C13' 37.6(2) . .
C19' Ti2' C12' C13' -59.2(3) . .
C15' Ti2' C12' C13' 79.2(2) . .
C18' Ti2' C12' C13' -82.3(3) . .
C17' Ti2' C12' C13' -115.1(3) . .
C20' Ti2' C12' C13' -78.7(3) . .
C16' Ti2' C12' C13' -120.0(2) . .
C11' Ti2' C12' C13' 117.1(3) . .
C11' C12' C13' C14' -0.4(5) . .
Ti2' C12' C13' C14' -65.5(3) . .
C11' C12' C13' Ti2' 65.2(3) . .
O1' Ti2' C13' C14' -22.8(3) . .
F40' Ti2' C13' C14' 95.8(2) . .
C19' Ti2' C13' C14' -120.5(2) . .
C15' Ti2' C13' C14' 37.8(2) . .
C18' Ti2' C13' C14' -154.2(2) . .
C17' Ti2' C13' C14' -175.7(2) . .
C12' Ti2' C13' C14' 115.1(3) . .
C20' Ti2' C13' C14' -116.8(2) . .
C16' Ti2' C13' C14' -155.8(2) . .
C11' Ti2' C13' C14' 79.0(2) . .
O1' Ti2' C13' C12' -137.9(2) . .
F40' Ti2' C13' C12' -19.3(3) . .
C14' Ti2' C13' C12' -115.1(3) . .
C19' Ti2' C13' C12' 124.4(2) . .
C15' Ti2' C13' C12' -77.3(2) . .
C18' Ti2' C13' C12' 90.7(2) . .
C17' Ti2' C13' C12' 69.2(3) . .
C20' Ti2' C13' C12' 128.1(2) . .
C16' Ti2' C13' C12' 89.1(3) . .
C11' Ti2' C13' C12' -36.1(2) . .
C12' C13' C14' C15' 1.1(4) . .
Ti2' C13' C14' C15' -65.6(3) . .
C12' C13' C14' Ti2' 66.7(3) . .
O1' Ti2' C14' C13' 159.7(2) . .
F40' Ti2' C14' C13' -112.3(2) . .
C19' Ti2' C14' C13' 62.8(2) . .
C15' Ti2' C14' C13' -115.0(3) . .
C18' Ti2' C14' C13' 26.8(3) . .
C17' Ti2' C14' C13' 6.3(3) . .
C12' Ti2' C14' C13' -37.9(2) . .
C20' Ti2' C14' C13' 88.4(3) . .
C16' Ti2' C14' C13' 65.5(5) . .
C11' Ti2' C14' C13' -78.3(2) . .
O1' Ti2' C14' C15' -85.2(2) . .
F40' Ti2' C14' C15' 2.7(3) . .
C13' Ti2' C14' C15' 115.0(3) . .
C19' Ti2' C14' C15' 177.8(2) . .
C18' Ti2' C14' C15' 141.8(2) . .
C17' Ti2' C14' C15' 121.4(2) . .
C12' Ti2' C14' C15' 77.1(2) . .
C20' Ti2' C14' C15' -156.6(2) . .
C16' Ti2' C14' C15' -180(20) . .
C11' Ti2' C14' C15' 36.69(19) . .
C13' C14' C15' C11' -1.4(4) . .
Ti2' C14' C15' C11' -66.4(3) . .
C13' C14' C15' Ti2' 65.0(3) . .
C12' C11' C15' C14' 1.2(4) . .
B2' C11' C15' C14' -167.7(3) . .
Ti2' C11' C15' C14' 64.2(3) . .
C12' C11' C15' Ti2' -63.0(3) . .
B2' C11' C15' Ti2' 128.1(3) . .
O1' Ti2' C15' C14' 90.9(2) . .
F40' Ti2' C15' C14' -177.8(2) . .
C13' Ti2' C15' C14' -37.7(2) . .
C19' Ti2' C15' C14' -3.3(3) . .
C18' Ti2' C15' C14' -54.0(3) . .
C17' Ti2' C15' C14' -104.8(3) . .
C12' Ti2' C15' C14' -79.6(2) . .
C20' Ti2' C15' C14' 55.7(5) . .
C16' Ti2' C15' C14' 179(20) . .
C11' Ti2' C15' C14' -116.8(3) . .
O1' Ti2' C15' C11' -152.3(2) . .
F40' Ti2' C15' C11' -61.0(2) . .
C14' Ti2' C15' C11' 116.8(3) . .
C13' Ti2' C15' C11' 79.1(2) . .
C19' Ti2' C15' C11' 113.6(3) . .
C18' Ti2' C15' C11' 62.8(3) . .
C17' Ti2' C15' C11' 12.1(3) . .
C12' Ti2' C15' C11' 37.22(19) . .
C20' Ti2' C15' C11' 172.5(3) . .
C16' Ti2' C15' C11' -63.7(5) . .
O1' Ti2' C16' C20' -59.4(3) . .
F40' Ti2' C16' C20' -148.9(3) . .
C14' Ti2' C16' C20' 33.0(6) . .
C13' Ti2' C16' C20' 79.7(3) . .
C19' Ti2' C16' C20' 36.1(2) . .
C15' Ti2' C16' C20' -146.0(4) . .
C18' Ti2' C16' C20' 77.8(3) . .
C17' Ti2' C16' C20' 115.1(4) . .
C12' Ti2' C16' C20' 123.9(3) . .
C11' Ti2' C16' C20' 166.6(2) . .
O1' Ti2' C16' C17' -174.5(2) . .
F40' Ti2' C16' C17' 96.0(3) . .
C14' Ti2' C16' C17' -82.1(5) . .
C13' Ti2' C16' C17' -35.4(3) . .
C19' Ti2' C16' C17' -79.0(3) . .
C15' Ti2' C16' C17' 98.9(5) . .
C18' Ti2' C16' C17' -37.3(2) . .
C12' Ti2' C16' C17' 8.8(3) . .
C20' Ti2' C16' C17' -115.1(4) . .
C11' Ti2' C16' C17' 51.5(3) . .
C20' C16' C17' C18' 0.1(4) . .
Ti2' C16' C17' C18' 65.4(3) . .
C20' C16' C17' Ti2' -65.3(3) . .
O1' Ti2' C17' C18' -107.8(3) . .
F40' Ti2' C17' C18' 169.5(3) . .
C14' Ti2' C17' C18' 36.1(3) . .
C13' Ti2' C17' C18' 39.8(3) . .
C19' Ti2' C17' C18' -37.4(2) . .
C15' Ti2' C17' C18' 93.0(3) . .
C12' Ti2' C17' C18' 72.2(3) . .
C20' Ti2' C17' C18' -78.5(3) . .
C16' Ti2' C17' C18' -115.0(4) . .
C11' Ti2' C17' C18' 100.3(3) . .
O1' Ti2' C17' C16' 7.3(3) . .
F40' Ti2' C17' C16' -75.5(2) . .
C14' Ti2' C17' C16' 151.1(2) . .
C13' Ti2' C17' C16' 154.8(2) . .
C19' Ti2' C17' C16' 77.7(3) . .
C15' Ti2' C17' C16' -151.9(2) . .
C18' Ti2' C17' C16' 115.0(4) . .
C12' Ti2' C17' C16' -172.8(3) . .
C20' Ti2' C17' C16' 36.5(2) . .
C11' Ti2' C17' C16' -144.7(2) . .
C16' C17' C18' C19' -2.6(4) . .
Ti2' C17' C18' C19' 63.2(3) . .
C16' C17' C18' Ti2' -65.8(3) . .
O1' Ti2' C18' C17' 103.7(3) . .
F40' Ti2' C18' C17' -11.3(3) . .
C14' Ti2' C18' C17' -155.8(2) . .
C13' Ti2' C18' C17' -140.6(3) . .
C19' Ti2' C18' C17' 116.2(4) . .
C15' Ti2' C18' C17' -126.6(3) . .
C12' Ti2' C18' C17' -105.1(3) . .
C20' Ti2' C18' C17' 77.9(3) . .
C16' Ti2' C18' C17' 38.0(2) . .
C11' Ti2' C18' C17' -93.5(3) . .
O1' Ti2' C18' C19' -12.4(4) . .
F40' Ti2' C18' C19' -127.4(3) . .
C14' Ti2' C18' C19' 88.0(3) . .
C13' Ti2' C18' C19' 103.2(3) . .
C15' Ti2' C18' C19' 117.2(3) . .
C17' Ti2' C18' C19' -116.2(4) . .
C12' Ti2' C18' C19' 138.7(3) . .
C20' Ti2' C18' C19' -38.3(2) . .
C16' Ti2' C18' C19' -78.2(3) . .
C11' Ti2' C18' C19' 150.3(3) . .
C17' C18' C19' C20' 4.1(4) . .
Ti2' C18' C19' C20' 68.4(3) . .
C17' C18' C19' Ti2' -64.3(3) . .
O1' Ti2' C19' C20' 57.4(3) . .
F40' Ti2' C19' C20' -41.2(3) . .
C14' Ti2' C19' C20' 144.0(2) . .
C13' Ti2' C19' C20' 174.5(3) . .
C15' Ti2' C19' C20' 145.9(2) . .
C18' Ti2' C19' C20' -113.3(4) . .
C17' Ti2' C19' C20' -76.6(3) . .
C12' Ti2' C19' C20' -156.0(2) . .
C16' Ti2' C19' C20' -35.0(2) . .
C11' Ti2' C19' C20' -159.2(2) . .
O1' Ti2' C19' C18' 170.7(3) . .
F40' Ti2' C19' C18' 72.1(3) . .
C14' Ti2' C19' C18' -102.7(3) . .
C13' Ti2' C19' C18' -72.2(3) . .
C15' Ti2' C19' C18' -100.8(3) . .
C17' Ti2' C19' C18' 36.7(2) . .
C12' Ti2' C19' C18' -42.7(3) . .
C20' Ti2' C19' C18' 113.3(4) . .
C16' Ti2' C19' C18' 78.3(3) . .
C11' Ti2' C19' C18' -46.0(4) . .
C17' C16' C20' C19' 2.5(5) . .
Ti2' C16' C20' C19' -61.8(3) . .
C17' C16' C20' Ti2' 64.3(3) . .
C18' C19' C20' C16' -4.1(5) . .
Ti2' C19' C20' C16' 63.5(3) . .
C18' C19' C20' Ti2' -67.6(3) . .
O1' Ti2' C20' C16' 119.5(3) . .
F40' Ti2' C20' C16' 30.3(3) . .
C14' Ti2' C20' C16' -166.8(2) . .
C13' Ti2' C20' C16' -125.0(3) . .
C19' Ti2' C20' C16' -118.6(4) . .
C15' Ti2' C20' C16' 155.1(3) . .
C18' Ti2' C20' C16' -79.6(3) . .
C17' Ti2' C20' C16' -38.4(2) . .
C12' Ti2' C20' C16' -84.0(3) . .
C11' Ti2' C20' C16' -43.3(7) . .
O1' Ti2' C20' C19' -121.9(3) . .
F40' Ti2' C20' C19' 148.9(2) . .
C14' Ti2' C20' C19' -48.2(3) . .
C13' Ti2' C20' C19' -6.5(3) . .
C15' Ti2' C20' C19' -86.3(4) . .
C18' Ti2' C20' C19' 38.9(2) . .
C17' Ti2' C20' C19' 80.2(3) . .
C12' Ti2' C20' C19' 34.6(3) . .
C16' Ti2' C20' C19' 118.6(4) . .
C11' Ti2' C20' C19' 75.2(7) . .
C1' B1' C21' C22' 1.1(5) . .
C27' B1' C21' C22' 122.3(4) . .
C33' B1' C21' C22' -114.6(4) . .
C1' B1' C21' C26' -172.7(3) . .
C27' B1' C21' C26' -51.5(4) . .
C33' B1' C21' C26' 71.5(4) . .
O1' Ti1' F22' C22' 153.4(3) . .
C4' Ti1' F22' C22' 35.1(4) . .
C3' Ti1' F22' C22' 74.0(4) . .
C2' Ti1' F22' C22' 68.0(4) . .
C8' Ti1' F22' C22' -99.8(4) . .
C5' Ti1' F22' C22' 14.3(4) . .
C9' Ti1' F22' C22' -128.3(3) . .
C6' Ti1' F22' C22' -78.5(4) . .
C10' Ti1' F22' C22' -113.6(4) . .
C7' Ti1' F22' C22' -66.7(4) . .
C1' Ti1' F22' C22' 33.4(3) . .
C26' C21' C22' C23' -3.0(5) . .
B1' C21' C22' C23' -177.3(3) . .
C26' C21' C22' F22' 178.9(3) . .
B1' C21' C22' F22' 4.6(5) . .
Ti1' F22' C22' C21' -32.7(5) . .
Ti1' F22' C22' C23' 149.0(3) . .
C21' C22' C23' F23' -177.3(3) . .
F22' C22' C23' F23' 1.0(5) . .
C21' C22' C23' C24' 1.8(6) . .
F22' C22' C23' C24' -179.9(3) . .
F23' C23' C24' F24' 1.1(6) . .
C22' C23' C24' F24' -178.0(3) . .
F23' C23' C24' C25' 179.8(3) . .
C22' C23' C24' C25' 0.7(6) . .
F24' C24' C25' F25' -1.3(6) . .
C23' C24' C25' F25' -180.0(3) . .
F24' C24' C25' C26' 176.9(3) . .
C23' C24' C25' C26' -1.7(6) . .
F25' C25' C26' F26' 0.2(5) . .
C24' C25' C26' F26' -178.0(3) . .
F25' C25' C26' C21' 178.6(3) . .
C24' C25' C26' C21' 0.4(6) . .
C22' C21' C26' F26' -179.8(3) . .
B1' C21' C26' F26' -5.1(5) . .
C22' C21' C26' C25' 1.8(5) . .
B1' C21' C26' C25' 176.6(3) . .
C1' B1' C27' C32' 70.5(4) . .
C33' B1' C27' C32' -174.4(3) . .
C21' B1' C27' C32' -52.5(4) . .
C1' B1' C27' C28' -116.1(4) . .
C33' B1' C27' C28' -0.9(5) . .
C21' B1' C27' C28' 121.0(4) . .
C32' C27' C28' F28' 177.8(3) . .
B1' C27' C28' F28' 3.9(5) . .
C32' C27' C28' C29' -0.8(5) . .
B1' C27' C28' C29' -174.7(3) . .
F28' C28' C29' F29' 2.6(5) . .
C27' C28' C29' F29' -178.7(3) . .
F28' C28' C29' C30' -176.4(3) . .
C27' C28' C29' C30' 2.3(6) . .
F29' C29' C30' F30' 1.2(6) . .
C28' C29' C30' F30' -179.8(3) . .
F29' C29' C30' C31' -180.0(3) . .
C28' C29' C30' C31' -1.0(6) . .
F30' C30' C31' F31' -1.8(6) . .
C29' C30' C31' F31' 179.3(3) . .
F30' C30' C31' C32' 177.3(3) . .
C29' C30' C31' C32' -1.6(6) . .
C28' C27' C32' F32' 179.5(3) . .
B1' C27' C32' F32' -6.0(5) . .
C28' C27' C32' C31' -2.0(5) . .
B1' C27' C32' C31' 172.5(3) . .
F31' C31' C32' F32' 0.9(5) . .
C30' C31' C32' F32' -178.2(3) . .
F31' C31' C32' C27' -177.7(3) . .
C30' C31' C32' C27' 3.3(6) . .
C1' B1' C33' C34' 51.6(4) . .
C27' B1' C33' C34' -68.3(4) . .
C21' B1' C33' C34' 173.9(3) . .
C1' B1' C33' C38' -123.4(4) . .
C27' B1' C33' C38' 116.7(4) . .
C21' B1' C33' C38' -1.1(5) . .
C38' C33' C34' F34' -178.2(3) . .
B1' C33' C34' F34' 6.0(5) . .
C38' C33' C34' C35' 2.1(5) . .
B1' C33' C34' C35' -173.7(3) . .
F34' C34' C35' F35' 1.5(5) . .
C33' C34' C35' F35' -178.8(3) . .
F34' C34' C35' C36' 179.7(3) . .
C33' C34' C35' C36' -0.6(6) . .
F35' C35' C36' F36' -2.5(5) . .
C34' C35' C36' F36' 179.4(3) . .
F35' C35' C36' C37' 177.1(3) . .
C34' C35' C36' C37' -1.1(5) . .
F36' C36' C37' F37' 0.5(5) . .
C35' C36' C37' F37' -179.0(3) . .
F36' C36' C37' C38' -179.4(3) . .
C35' C36' C37' C38' 1.1(6) . .
C36' C37' C38' F38' -178.3(3) . .
F37' C37' C38' F38' 1.8(5) . .
C36' C37' C38' C33' 0.6(6) . .
F37' C37' C38' C33' -179.3(3) . .
C34' C33' C38' F38' 176.8(3) . .
B1' C33' C38' F38' -7.9(5) . .
C34' C33' C38' C37' -2.1(5) . .
B1' C33' C38' C37' 173.3(3) . .
C45' B2' C39' C40' -129.9(4) . .
C11' B2' C39' C40' -13.8(5) . .
C51' B2' C39' C40' 107.5(4) . .
C45' B2' C39' C44' 55.9(4) . .
C11' B2' C39' C44' 172.0(3) . .
C51' B2' C39' C44' -66.6(4) . .
O1' Ti2' F40' C40' 94.6(4) . .
C14' Ti2' F40' C40' 10.1(4) . .
C13' Ti2' F40' C40' -34.0(4) . .
C19' Ti2' F40' C40' -163.7(3) . .
C15' Ti2' F40' C40' 11.6(4) . .
C18' Ti2' F40' C40' -127.6(4) . .
C17' Ti2' F40' C40' -134.0(4) . .
C12' Ti2' F40' C40' -45.0(4) . .
C20' Ti2' F40' C40' 174.1(4) . .
C16' Ti2' F40' C40' -169.2(4) . .
C11' Ti2' F40' C40' -19.4(4) . .
C44' C39' C40' C41' -1.5(5) . .
B2' C39' C40' C41' -176.1(3) . .
C44' C39' C40' F40' 178.3(3) . .
B2' C39' C40' F40' 3.7(5) . .
Ti2' F40' C40' C39' 19.8(6) . .
Ti2' F40' C40' C41' -160.4(3) . .
C39' C40' C41' F41' 179.9(3) . .
F40' C40' C41' F41' 0.1(5) . .
C39' C40' C41' C42' 0.5(6) . .
F40' C40' C41' C42' -179.3(3) . .
F41' C41' C42' F42' 0.0(5) . .
C40' C41' C42' F42' 179.4(3) . .
F41' C41' C42' C43' -179.2(3) . .
C40' C41' C42' C43' 0.2(5) . .
F42' C42' C43' F43' 2.3(5) . .
C41' C42' C43' F43' -178.5(3) . .
F42' C42' C43' C44' -179.0(3) . .
C41' C42' C43' C44' 0.2(5) . .
F43' C43' C44' F44' -0.9(5) . .
C42' C43' C44' F44' -179.6(3) . .
F43' C43' C44' C39' 177.2(3) . .
C42' C43' C44' C39' -1.5(6) . .
C40' C39' C44' F44' -179.9(3) . .
B2' C39' C44' F44' -4.9(5) . .
C40' C39' C44' C43' 2.0(5) . .
B2' C39' C44' C43' 177.0(3) . .
C11' B2' C45' C46' 68.6(4) . .
C39' B2' C45' C46' -168.8(3) . .
C51' B2' C45' C46' -53.1(4) . .
C11' B2' C45' C50' -104.0(4) . .
C39' B2' C45' C50' 18.7(5) . .
C51' B2' C45' C50' 134.4(3) . .
C50' C45' C46' F46' 177.5(3) . .
B2' C45' C46' F46' 4.0(5) . .
C50' C45' C46' C47' -3.3(5) . .
B2' C45' C46' C47' -176.8(3) . .
F46' C46' C47' F47' 0.8(5) . .
C45' C46' C47' F47' -178.4(3) . .
F46' C46' C47' C48' -177.7(3) . .
C45' C46' C47' C48' 3.0(6) . .
F47' C47' C48' F48' 0.4(5) . .
C46' C47' C48' F48' 178.9(3) . .
F47' C47' C48' C49' 179.8(3) . .
C46' C47' C48' C49' -1.6(5) . .
F48' C48' C49' F49' -0.6(5) . .
C47' C48' C49' F49' 180.0(3) . .
F48' C48' C49' C50' -179.6(3) . .
C47' C48' C49' C50' 0.9(5) . .
F49' C49' C50' F50' -2.7(5) . .
C48' C49' C50' F50' 176.3(3) . .
F49' C49' C50' C45' 179.4(3) . .
C48' C49' C50' C45' -1.5(6) . .
C46' C45' C50' F50' -175.3(3) . .
B2' C45' C50' F50' -2.1(5) . .
C46' C45' C50' C49' 2.5(5) . .
B2' C45' C50' C49' 175.6(3) . .
C45' B2' C51' C52' 169.2(3) . .
C11' B2' C51' C52' 52.9(5) . .
C39' B2' C51' C52' -69.7(4) . .
C45' B2' C51' C56' -17.8(5) . .
C11' B2' C51' C56' -134.1(4) . .
C39' B2' C51' C56' 103.3(4) . .
C56' C51' C52' F52' -173.1(3) . .
B2' C51' C52' F52' 0.6(5) . .
C56' C51' C52' C53' 3.9(5) . .
B2' C51' C52' C53' 177.6(3) . .
F52' C52' C53' F53' -4.9(5) . .
C51' C52' C53' F53' 178.0(3) . .
F52' C52' C53' C54' 173.5(3) . .
C51' C52' C53' C54' -3.6(5) . .
F53' C53' C54' F54' -1.2(5) . .
C52' C53' C54' F54' -179.6(3) . .
F53' C53' C54' C55' 179.1(3) . .
C52' C53' C54' C55' 0.7(5) . .
F54' C54' C55' F55' 0.6(5) . .
C53' C54' C55' F55' -179.7(3) . .
F54' C54' C55' C56' -178.2(3) . .
C53' C54' C55' C56' 1.4(5) . .
F55' C55' C56' F56' 0.5(5) . .
C54' C55' C56' F56' 179.4(3) . .
F55' C55' C56' C51' -179.9(3) . .
C54' C55' C56' C51' -1.0(5) . .
C52' C51' C56' F56' 178.0(3) . .
B2' C51' C56' F56' 4.6(5) . .
C52' C51' C56' C55' -1.5(5) . .
B2' C51' C56' C55' -175.0(3) . .
C7S C1S C2S C3S 177.7(5) . .
C6S C1S C2S C3S 0.9(7) . .
C1S C2S C3S C4S -3.0(9) . .
C2S C3S C4S C5S 0.9(11) . .
C3S C4S C5S C6S 4.2(14) . .
C4S C5S C6S C1S -6.2(14) . .
C7S C1S C6S C5S -173.8(6) . .
C2S C1S C6S C5S 2.7(8) . .
C13S C8S C9S C10S -2.2(10) . .
C14S C8S C9S C10S 179.5(6) . .
C8S C9S C10S C11S 0.9(10) . .
C9S C10S C11S C12S 0.0(13) . .
C10S C11S C12S C13S 0.4(18) . .
C11S C12S C13S C8S -1.6(18) . .
C9S C8S C13S C12S 2.5(12) . .
C14S C8S C13S C12S -179.1(8) . .
C22S C22S C23S C27S 174(6) 3_576 3_576
C27S C22S C23S C27S 176(4) . 3_576
C23S C22S C23S C27S 174(6) 3_576 3_576
C28S C22S C23S C27S 2(5) . 3_576
C26S C22S C23S C27S 1(5) 3_576 3_576
C24S C22S C23S C27S 13(9) 3_576 3_576
C25S C22S C23S C27S -2(5) 3_576 3_576
C22S C22S C23S C24S -7(2) 3_576 .
C27S C22S C23S C24S 179(6) 3_576 .
C27S C22S C23S C24S -5(3) . .
C23S C22S C23S C24S -7(2) 3_576 .
C28S C22S C23S C24S -179.1(17) . .
C26S C22S C23S C24S 179.8(17) 3_576 .
C24S C22S C23S C24S -168(4) 3_576 .
C25S C22S C23S C24S 177.6(14) 3_576 .
C27S C22S C23S C22S -174(6) 3_576 3_576
C27S C22S C23S C22S 2(2) . 3_576
C23S C22S C23S C22S 0.000(4) 3_576 3_576
C28S C22S C23S C22S -172(3) . 3_576
C26S C22S C23S C22S -173(2) 3_576 3_576
C24S C22S C23S C22S -161(7) 3_576 3_576
C25S C22S C23S C22S -175(3) 3_576 3_576
C22S C22S C23S C26S 173(2) 3_576 3_576
C27S C22S C23S C26S -1(5) 3_576 3_576
C27S C22S C23S C26S 175.5(19) . 3_576
C23S C22S C23S C26S 173(2) 3_576 3_576
C28S C22S C23S C26S 1.1(16) . 3_576
C24S C22S C23S C26S 13(5) 3_576 3_576
C25S C22S C23S C26S -2.1(14) 3_576 3_576
C27S C23S C24S C28S 5(12) 3_576 3_576
C22S C23S C24S C28S -0.6(18) 3_576 3_576
C22S C23S C24S C28S 3(2) . 3_576
C26S C23S C24S C28S 5(13) 3_576 3_576
C27S C23S C24S C25S 9(12) 3_576 .
C22S C23S C24S C25S 3.6(19) 3_576 .
C22S C23S C24S C25S 8(2) . .
C26S C23S C24S C25S 9(13) 3_576 .
C27S C23S C24S C22S 5(11) 3_576 3_576
C22S C23S C24S C22S 4.0(14) . 3_576
C26S C23S C24S C22S 5(12) 3_576 3_576
C22S C23S C24S C27S -5(11) 3_576 3_576
C22S C23S C24S C27S -1(10) . 3_576
C26S C23S C24S C27S 0(4) 3_576 3_576
C23S C24S C25S C28S -16(10) . 3_576
C22S C24S C25S C28S -13(9) 3_576 3_576
C27S C24S C25S C28S -14(10) 3_576 3_576
C28S C24S C25S C26S 4(7) 3_576 .
C23S C24S C25S C26S -11(3) . .
C22S C24S C25S C26S -9(2) 3_576 .
C27S C24S C25S C26S -10(3) 3_576 .
C28S C24S C25S C22S 13(9) 3_576 3_576
C23S C24S C25S C22S -2.9(15) . 3_576
C27S C24S C25S C22S -1.6(13) 3_576 3_576
C24S C25S C26S C28S -4(7) . 3_576
C22S C25S C26S C28S -13(9) 3_576 3_576
C28S C25S C26S C27S 15(10) 3_576 .
C24S C25S C26S C27S 11(3) . .
C22S C25S C26S C27S 2.0(14) 3_576 .
C28S C25S C26S C22S 13(9) 3_576 3_576
C24S C25S C26S C22S 9(2) . 3_576
C28S C25S C26S C23S 16(10) 3_576 3_576
C24S C25S C26S C23S 11(3) . 3_576
C22S C25S C26S C23S 2.3(15) 3_576 3_576
C22S C22S C27S C23S -175(5) 3_576 3_576
C27S C22S C27S C23S -175(5) 3_576 3_576
C23S C22S C27S C23S -177(2) . 3_576
C28S C22S C27S C23S -3(4) . 3_576
C26S C22S C27S C23S -13(8) 3_576 3_576
C24S C22S C27S C23S -2(3) 3_576 3_576
C25S C22S C27S C23S 0(4) 3_576 3_576
C27S C22S C27S C22S 0.000(6) 3_576 3_576
C23S C22S C27S C22S 175(5) 3_576 3_576
C23S C22S C27S C22S -3(2) . 3_576
C28S C22S C27S C22S 172(3) . 3_576
C26S C22S C27S C22S 162(6) 3_576 3_576
C24S C22S C27S C22S 173(3) 3_576 3_576
C25S C22S C27S C22S 175(3) 3_576 3_576
C22S C22S C27S C26S 8(3) 3_576 .
C27S C22S C27S C26S 8(3) 3_576 .
C23S C22S C27S C26S -177(5) 3_576 .
C23S C22S C27S C26S 5(3) . .
C28S C22S C27S C26S 179.4(19) . .
C26S C22S C27S C26S 170(4) 3_576 .
C24S C22S C27S C26S -179(2) 3_576 .
C25S C22S C27S C26S -177.2(17) 3_576 .
C22S C22S C27S C28S 6(2) 3_576 3_576
C27S C22S C27S C28S 6(2) 3_576 3_576
C23S C22S C27S C28S -180(4) 3_576 3_576
C23S C22S C27S C28S 3(2) . 3_576
C28S C22S C27S C28S 177.2(11) . 3_576
C26S C22S C27S C28S 167(5) 3_576 3_576
C24S C22S C27S C28S 178.7(13) 3_576 3_576
C25S C22S C27S C28S -179(2) 3_576 3_576
C22S C22S C27S C24S -173(3) 3_576 3_576
C27S C22S C27S C24S -173(3) 3_576 3_576
C23S C22S C27S C24S 2(3) 3_576 3_576
C23S C22S C27S C24S -175.8(18) . 3_576
C28S C22S C27S C24S -1.5(17) . 3_576
C26S C22S C27S C24S -11(5) 3_576 3_576
C25S C22S C27S C24S 1.9(15) 3_576 3_576
C28S C26S C27S C23S -177(12) 3_576 3_576
C25S C26S C27S C23S 178(100) . 3_576
C22S C26S C27S C23S -178(100) 3_576 3_576
C28S C26S C27S C22S 1(2) 3_576 3_576
C25S C26S C27S C22S -3(2) . 3_576
C23S C26S C27S C22S 178(100) 3_576 3_576
C28S C26S C27S C22S -4(3) 3_576 .
C25S C26S C27S C22S -8(3) . .
C22S C26S C27S C22S -4.9(17) 3_576 .
C23S C26S C27S C22S 173(14) 3_576 .
C25S C26S C27S C28S -4(3) . 3_576
C22S C26S C27S C28S -1(2) 3_576 3_576
C23S C26S C27S C28S 177(12) 3_576 3_576
C28S C26S C27S C24S -177(100) 3_576 3_576
C25S C26S C27S C24S 178(100) . 3_576
C22S C26S C27S C24S -178(100) 3_576 3_576
C23S C26S C27S C24S 0(4) 3_576 3_576
C22S C22S C28S C25S 118(43) 3_576 3_576
C27S C22S C28S C25S -108(43) 3_576 3_576
C27S C22S C28S C25S 77(44) . 3_576
C23S C22S C28S C25S 75(43) 3_576 3_576
C23S C22S C28S C25S -109(43) . 3_576
C26S C22S C28S C25S -107(44) 3_576 3_576
C24S C22S C28S C25S 75(43) 3_576 3_576
C22S C22S C28S C26S -135(18) 3_576 3_576
C27S C22S C28S C26S -1(2) 3_576 3_576
C27S C22S C28S C26S -175.7(18) . 3_576
C23S C22S C28S C26S -177.2(17) 3_576 3_576
C23S C22S C28S C26S -2(2) . 3_576
C24S C22S C28S C26S -178(2) 3_576 3_576
C25S C22S C28S C26S 107(44) 3_576 3_576
C22S C22S C28S C24S 43(19) 3_576 3_576
C27S C22S C28S C24S 176.8(19) 3_576 3_576
C27S C22S C28S C24S 2(2) . 3_576
C23S C22S C28S C24S 0.6(16) 3_576 3_576
C23S C22S C28S C24S 176.1(16) . 3_576
C26S C22S C28S C24S 178(2) 3_576 3_576
C25S C22S C28S C24S -75(43) 3_576 3_576
C22S C22S C28S C27S -134(19) 3_576 3_576
C27S C22S C28S C27S -175(2) . 3_576
C23S C22S C28S C27S -176(3) 3_576 3_576
C23S C22S C28S C27S -1(2) . 3_576
C26S C22S C28S C27S 1(2) 3_576 3_576
C24S C22S C28S C27S -176.8(19) 3_576 3_576
C25S C22S C28S C27S 108(43) 3_576 3_576
C31S C29S C30S C34S 135(25) 3_566 3_566
C30S C29S C30S C34S 133(26) 3_566 3_566
C32S C29S C30S C34S -43(25) 3_566 3_566
C34S C29S C30S C34S 139(24) . 3_566
C35S C29S C30S C34S -48(25) . 3_566
C29S C29S C30S C34S 133(26) 3_566 3_566
C33S C29S C30S C34S -41(24) 3_566 3_566
C31S C29S C30S C29S 1(16) 3_566 3_566
C30S C29S C30S C29S 0.000(6) 3_566 3_566
C32S C29S C30S C29S -176(2) 3_566 3_566
C34S C29S C30S C29S 6(3) . 3_566
C35S C29S C30S C29S 179(2) . 3_566
C34S C29S C30S C29S -133(26) 3_566 3_566
C33S C29S C30S C29S -174(3) 3_566 3_566
C31S C29S C30S C33S 175(100) 3_566 3_566
C30S C29S C30S C33S 174(3) 3_566 3_566
C32S C29S C30S C33S -2.4(19) 3_566 3_566
C34S C29S C30S C33S 179.7(10) . 3_566
C35S C29S C30S C33S -7(2) . 3_566
C29S C29S C30S C33S 174(3) 3_566 3_566
C34S C29S C30S C33S 41(24) 3_566 3_566
C31S C29S C30S C31S 1(18) 3_566 .
C30S C29S C30S C31S 0(2) 3_566 .
C32S C29S C30S C31S -176(3) 3_566 .
C34S C29S C30S C31S 6(5) . .
C35S C29S C30S C31S 179(3) . .
C29S C29S C30S C31S 0(2) 3_566 .
C34S C29S C30S C31S -133(26) 3_566 .
C33S C29S C30S C31S -174(4) 3_566 .
C34S C30S C31S C29S -161(9) 3_566 3_566
C33S C30S C31S C29S -166(8) 3_566 3_566
C29S C30S C31S C29S 0(3) . 3_566
C29S C30S C31S C34S 161(9) 3_566 3_566
C33S C30S C31S C34S -5(3) 3_566 3_566
C29S C30S C31S C34S 160(11) . 3_566
C34S C30S C31S C35S -159(7) 3_566 3_566
C29S C30S C31S C35S 2(3) 3_566 3_566
C33S C30S C31S C35S -164(6) 3_566 3_566
C29S C30S C31S C35S 1(6) . 3_566
C34S C30S C31S C32S -164(7) 3_566 .
C29S C30S C31S C32S -3(2) 3_566 .
C33S C30S C31S C32S -169(7) 3_566 .
C29S C30S C31S C32S -3(4) . .
C29S C31S C32S C35S 167(6) 3_566 3_566
C34S C31S C32S C35S 164(5) 3_566 3_566
C30S C31S C32S C35S 170(5) . 3_566
C34S C31S C32S C29S -3(2) 3_566 3_566
C35S C31S C32S C29S -167(6) 3_566 3_566
C30S C31S C32S C29S 3(2) . 3_566
C29S C31S C32S C33S -3(2) 3_566 .
C34S C31S C32S C33S -6(3) 3_566 .
C35S C31S C32S C33S -170(7) 3_566 .
C30S C31S C32S C33S 0(3) . .
C35S C32S C33S C30S -26(26) 3_566 3_566
C29S C32S C33S C30S 3(2) 3_566 3_566
C31S C32S C33S C30S 5(3) . 3_566
C35S C32S C33S C34S -30(26) 3_566 .
C29S C32S C33S C34S -1.8(18) 3_566 .
C31S C32S C33S C34S 0(2) . .
C35S C32S C33S C29S -29(25) 3_566 3_566
C31S C32S C33S C29S 1.9(12) . 3_566
C29S C32S C33S C35S 29(25) 3_566 3_566
C31S C32S C33S C35S 31(24) . 3_566
C31S C29S C34S C30S 158(10) 3_566 3_566
C32S C29S C34S C30S 163(9) 3_566 3_566
C35S C29S C34S C30S 166(9) . 3_566
C30S C29S C34S C30S -21(11) . 3_566
C29S C29S C34S C30S -17(9) 3_566 3_566
C34S C29S C34S C30S -17(9) 3_566 3_566
C33S C29S C34S C30S -20(12) 3_566 3_566
C30S C29S C34S C31S -158(10) 3_566 3_566
C32S C29S C34S C31S 5(3) 3_566 3_566
C35S C29S C34S C31S 7.6(19) . 3_566
C30S C29S C34S C31S -179(2) . 3_566
C29S C29S C34S C31S -175(2) 3_566 3_566
C34S C29S C34S C31S -175(2) 3_566 3_566
C33S C29S C34S C31S -179(100) 3_566 3_566
C31S C29S C34S C33S 174(2) 3_566 .
C30S C29S C34S C33S 16(8) 3_566 .
C32S C29S C34S C33S 179(3) 3_566 .
C35S C29S C34S C33S -178.6(19) . .
C30S C29S C34S C33S -5(3) . .
C29S C29S C34S C33S -1.5(17) 3_566 .
C34S C29S C34S C33S -1.5(17) 3_566 .
C33S C29S C34S C33S -5(5) 3_566 .
C31S C29S C34S C29S 175(2) 3_566 3_566
C30S C29S C34S C29S 17(9) 3_566 3_566
C32S C29S C34S C29S -180(100) 3_566 3_566
C35S C29S C34S C29S -177(2) . 3_566
C30S C29S C34S C29S -4(2) . 3_566
C34S C29S C34S C29S 0.000(4) 3_566 3_566
C33S C29S C34S C29S -3(3) 3_566 3_566
C32S C33S C34S C30S 16(8) . 3_566
C29S C33S C34S C30S 14(8) 3_566 3_566
C35S C33S C34S C30S 13(8) 3_566 3_566
C30S C33S C34S C29S -13(7) 3_566 .
C32S C33S C34S C29S 3(3) . .
C29S C33S C34S C29S 1.6(18) 3_566 .
C35S C33S C34S C29S 1(2) 3_566 .
C30S C33S C34S C31S 13(10) 3_566 3_566
C32S C33S C34S C31S 29(14) . 3_566
C29S C33S C34S C31S 27(14) 3_566 3_566
C35S C33S C34S C31S 26(14) 3_566 3_566
C30S C33S C34S C29S -14(8) 3_566 3_566
C32S C33S C34S C29S 1.4(15) . 3_566
C35S C33S C34S C29S -1.1(12) 3_566 3_566
C31S C29S C35S C32S -169(5) 3_566 3_566
C30S C29S C35S C32S -171(5) 3_566 3_566
C34S C29S C35S C32S -177(4) . 3_566
C30S C29S C35S C32S 11(5) . 3_566
C29S C29S C35S C32S 15(10) 3_566 3_566
C34S C29S C35S C32S 7(5) 3_566 3_566
C33S C29S C35S C32S 5(4) 3_566 3_566
C30S C29S C35S C31S -2(4) 3_566 3_566
C32S C29S C35S C31S 169(5) 3_566 3_566
C34S C29S C35S C31S -7.6(18) . 3_566
C30S C29S C35S C31S -180(100) . 3_566
C29S C29S C35S C31S -176(7) 3_566 3_566
C34S C29S C35S C31S 176(2) 3_566 3_566
C33S C29S C35S C31S 174.4(19) 3_566 3_566
C31S C29S C35S C33S -174.4(19) 3_566 3_566
C30S C29S C35S C33S -176(4) 3_566 3_566
C32S C29S C35S C33S -5(4) 3_566 3_566
C34S C29S C35S C33S 178.0(16) . 3_566
C30S C29S C35S C33S 6(2) . 3_566
C29S C29S C35S C33S 10(7) 3_566 3_566
C34S C29S C35S C33S 1.2(14) 3_566 3_566
C17S C16S C15A C16A -172(3) . .
C19A C16S C15A C16A -3(2) . .
C15S C16S C15A C16A 2.9(16) . .
C17S C16S C15A C21A 6.2(19) . .
C19A C16S C15A C21A 175.1(13) . .
C15S C16S C15A C21A -179.3(16) . .
C16S C15A C16A C17A 0(3) . .
C21A C15A C16A C17A -178(2) . .
C15A C16A C17A C18A 1(4) . .
C16A C17A C18A C19A 0(4) . .
C17S C16S C19A C18A 55(10) . .
C15A C16S C19A C18A 4(2) . .
C15S C16S C19A C18A -3.0(18) . .
C17A C18A C19A C16S -3(3) . .
C17S C16S C15S C20S -2(2) . .
C19A C16S C15S C20S 167.9(17) . .
C15A C16S C15S C20S -6.7(14) . .
C17S C16S C15S C21S -176(3) . .
C19A C16S C15S C21S -6(3) . .
C15A C16S C15S C21S 179(3) . .
C19A C16S C17S C18S -48(10) . .
C15A C16S C17S C18S 11.0(17) . .
C15S C16S C17S C18S 4(3) . .
C16S C17S C18S C19S -3(4) . .
C17S C18S C19S C20S -1(4) . .
C21S C15S C20S C19S 174(2) . .
C16S C15S C20S C19S -1(2) . .
C18S C19S C20S C15S 3(3) . .
