#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:51:40 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229707 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/62/7046233.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_7046233
loop_
_publ_author_name
'Nakanishi, Yusuke'
'Ishida, Yutaka'
'Kawaguchi, Hiroyuki'
_publ_section_title
;
 An anionic η²-naphthalene complex of titanium supported by a
 tripodal [O₃C] ligand and its reactions with dinitrogen,
 anthracene and THF.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6903
_journal_page_last               6907
_journal_paper_doi               10.1039/c8dt01161c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.5(C138 H200 K4 O18 Ti2)'
_chemical_formula_sum            'C69 H100 K2 O9 Ti'
_chemical_formula_weight         1199.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-03-14 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8325(3)
_cell_length_b                   18.9575(4)
_cell_length_c                   40.3110(7)
_cell_measurement_reflns_used    45080
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.2350
_cell_measurement_theta_min      2.8730
_cell_volume                     13627.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   0.50    2.00    --  -30.00  45.00   0.00  360
  2  ω   -120.00  60.00   0.50    2.00    --  -30.00  45.00  90.00  360
  3  ω   -120.00  60.00   0.50    2.00    --  -30.00  45.00 180.00  360
  4  ω   -120.00  60.00   0.50    2.00    --  -30.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoops'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0296604000
_diffrn_orient_matrix_UB_12      -0.0248968000
_diffrn_orient_matrix_UB_13      0.0005813000
_diffrn_orient_matrix_UB_21      0.0017847000
_diffrn_orient_matrix_UB_22      0.0000150000
_diffrn_orient_matrix_UB_23      -0.0175774000
_diffrn_orient_matrix_UB_31      0.0264394000
_diffrn_orient_matrix_UB_32      0.0279345000
_diffrn_orient_matrix_UB_33      0.0005302000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            155211
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.353
_diffrn_reflns_theta_min         3.032
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'bluish violet'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       plate
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1581
_refine_ls_number_reflns         31439
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0510P)²+5.1640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.837
_reflns_number_gt                20842
_reflns_number_total             31439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01161c2.cif
_cod_data_source_block           o3ctianth_1st
_cod_depositor_comments
'Adding full bibliography for 7046232--7046237.cif.'
_cod_database_code               7046233
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_full_min 0.812
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.45634(5) 0.31379(5) 0.41003(2) 0.0156(2) Uani 1 1 d . . . . .
O1 O 0.49939(19) 0.2856(2) 0.45149(8) 0.0196(8) Uani 1 1 d . . . . .
O2 O 0.38215(19) 0.25817(19) 0.38588(8) 0.0167(8) Uani 1 1 d . . . . .
O3 O 0.51036(19) 0.35855(19) 0.37211(8) 0.0177(8) Uani 1 1 d . . . . .
C1 C 0.5165(3) 0.2145(3) 0.39447(12) 0.0148(11) Uani 1 1 d . . . . .
C2 C 0.5470(3) 0.2282(3) 0.45356(12) 0.0178(12) Uani 1 1 d . . . . .
C3 C 0.5621(3) 0.1912(3) 0.42353(11) 0.0127(11) Uani 1 1 d . . . . .
C4 C 0.6155(3) 0.1370(3) 0.42342(13) 0.0172(12) Uani 1 1 d . . . . .
H4 H 0.6277 0.1143 0.4031 0.021 Uiso 1 1 calc R . . . .
C5 C 0.6509(3) 0.1158(3) 0.45251(12) 0.0175(12) Uani 1 1 d . . . . .
C6 C 0.6308(3) 0.1504(3) 0.48160(13) 0.0196(13) Uani 1 1 d . . . . .
H6 H 0.6527 0.1342 0.5017 0.024 Uiso 1 1 calc R . . . .
C7 C 0.5805(3) 0.2075(3) 0.48353(12) 0.0169(12) Uani 1 1 d . . . . .
C8 C 0.5645(3) 0.2472(3) 0.51662(13) 0.0235(14) Uani 1 1 d . . . . .
C9 C 0.4848(3) 0.2480(4) 0.52384(14) 0.0368(17) Uani 1 1 d . . . . .
H9A H 0.4582 0.2732 0.5061 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.4762 0.2720 0.5450 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.4661 0.1995 0.5252 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.5913(4) 0.3285(3) 0.51469(14) 0.0316(15) Uani 1 1 d . . . . .
H10J H 0.6454 0.3303 0.5106 0.047 Uiso 1 1 calc GR . . . .
H10K H 0.5799 0.3521 0.5357 0.047 Uiso 1 1 calc GR . . . .
H10L H 0.5648 0.3523 0.4966 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.6004(3) 0.2090(3) 0.54630(13) 0.0322(15) Uani 1 1 d . . . . .
H11J H 0.5829 0.1600 0.5469 0.048 Uiso 1 1 calc GR . . . .
H11K H 0.5862 0.2328 0.5669 0.048 Uiso 1 1 calc GR . . . .
H11L H 0.6551 0.2097 0.5440 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.7085(3) 0.0548(3) 0.45033(13) 0.0230(13) Uani 1 1 d . . . . .
C13 C 0.7717(4) 0.0851(4) 0.43107(17) 0.0452(19) Uani 1 1 d . . . . .
H13X H 0.7532 0.1020 0.4096 0.068 Uiso 1 1 calc GR . . . .
H13Y H 0.8100 0.0488 0.4275 0.068 Uiso 1 1 calc GR . . . .
H H 0.7936 0.1246 0.4434 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.6802(4) -0.0138(4) 0.43155(18) 0.0470(19) Uani 1 1 d . . . . .
H14A H 0.6359 -0.0326 0.4429 0.071 Uiso 1 1 calc GR . . . .
H14B H 0.7200 -0.0494 0.4316 0.071 Uiso 1 1 calc GR . . . .
H14C H 0.6672 -0.0017 0.4086 0.071 Uiso 1 1 calc GR . . . .
C15 C 0.7325(5) 0.0278(5) 0.48405(17) 0.045(2) Uani 1 1 d . . . . .
C16 C 0.3927(3) 0.1841(3) 0.37996(12) 0.0155(12) Uani 1 1 d . . . . .
C17 C 0.4619(3) 0.1564(3) 0.38536(12) 0.0157(12) Uani 1 1 d . . . . .
C18 C 0.4759(3) 0.0808(3) 0.38074(12) 0.0191(12) Uani 1 1 d . . . . .
H18 H 0.5246 0.0641 0.3861 0.023 Uiso 1 1 calc R . . . .
C19 C 0.4241(3) 0.0305(3) 0.36910(13) 0.0207(13) Uani 1 1 d . . . . .
C20 C 0.3566(3) 0.0599(3) 0.36375(12) 0.0213(13) Uani 1 1 d . . . . .
H20 H 0.3176 0.0301 0.3559 0.026 Uiso 1 1 calc R . . . .
C21 C 0.3383(3) 0.1350(3) 0.36914(12) 0.0179(12) Uani 1 1 d . . . . .
C22 C 0.2621(3) 0.1626(3) 0.36349(13) 0.0220(13) Uani 1 1 d . . . . .
C23 C 0.2296(3) 0.1886(4) 0.39669(14) 0.0310(15) Uani 1 1 d . . . . .
H23A H 0.2295 0.1497 0.4127 0.047 Uiso 1 1 calc GR . . . .
H23B H 0.1782 0.2053 0.3933 0.047 Uiso 1 1 calc GR . . . .
H23C H 0.2605 0.2273 0.4052 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.2594(3) 0.2290(3) 0.33919(14) 0.0298(15) Uani 1 1 d . . . . .
H24A H 0.2828 0.2697 0.3501 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.2072 0.2402 0.3338 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.2867 0.2180 0.3187 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.2143(3) 0.1006(3) 0.34935(15) 0.0329(16) Uani 1 1 d . . . . .
H25A H 0.2368 0.0837 0.3287 0.049 Uiso 1 1 calc GR . . . .
H25B H 0.1632 0.1172 0.3450 0.049 Uiso 1 1 calc GR . . . .
H25C H 0.2128 0.0621 0.3655 0.049 Uiso 1 1 calc GR . . . .
C26 C 0.4445(3) -0.0511(3) 0.36225(14) 0.0251(13) Uani 1 1 d . . . . .
C27 C 0.4693(5) -0.0888(4) 0.39449(18) 0.055(2) Uani 1 1 d . . . . .
H27A H 0.5136 -0.0652 0.4036 0.083 Uiso 1 1 calc GR . . . .
H27B H 0.4815 -0.1381 0.3895 0.083 Uiso 1 1 calc GR . . . .
H27C H 0.4284 -0.0871 0.4107 0.083 Uiso 1 1 calc GR . . . .
C28 C 0.3836(4) -0.0967(4) 0.3495(2) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.3418 -0.0967 0.3653 0.082 Uiso 1 1 calc GR . . . .
H28B H 0.4024 -0.1449 0.3468 0.082 Uiso 1 1 calc GR . . . .
H28C H 0.3663 -0.0786 0.3281 0.082 Uiso 1 1 calc GR . . . .
C29 C 0.5049(4) -0.0537(4) 0.3378(2) 0.057(2) Uani 1 1 d . . . . .
H29A H 0.4871 -0.0339 0.3167 0.085 Uiso 1 1 calc GR . . . .
H29B H 0.5203 -0.1028 0.3344 0.085 Uiso 1 1 calc GR . . . .
H29C H 0.5477 -0.0262 0.3458 0.085 Uiso 1 1 calc GR . . . .
C30 C 0.5538(3) 0.3127(3) 0.35431(12) 0.0175(12) Uani 1 1 d . . . . .
C31 C 0.5579(3) 0.2378(3) 0.36389(12) 0.0167(12) Uani 1 1 d . . . . .
C32 C 0.5990(3) 0.1876(3) 0.34528(12) 0.0170(12) Uani 1 1 d . . . . .
H32 H 0.5994 0.1392 0.3515 0.020 Uiso 1 1 calc R . . . .
C33 C 0.6381(3) 0.2106(3) 0.31816(13) 0.0213(13) Uani 1 1 d . . . . .
C34 C 0.6349(3) 0.2863(3) 0.30977(13) 0.0210(13) Uani 1 1 d . . . . .
H34 H 0.6630 0.3009 0.2910 0.025 Uiso 1 1 calc R . . . .
C35 C 0.5944(3) 0.3394(3) 0.32668(12) 0.0198(12) Uani 1 1 d . . . . .
C36 C 0.5972(3) 0.4229(3) 0.31694(15) 0.0272(14) Uani 1 1 d . . . . .
C37 C 0.6265(4) 0.4679(3) 0.34622(16) 0.0340(16) Uani 1 1 d . . . . .
H37A H 0.5941 0.4607 0.3656 0.051 Uiso 1 1 calc GR . . . .
H37B H 0.6260 0.5178 0.3400 0.051 Uiso 1 1 calc GR . . . .
H37C H 0.6778 0.4535 0.3517 0.051 Uiso 1 1 calc GR . . . .
C38 C 0.5235(3) 0.4528(3) 0.30833(15) 0.0328(15) Uani 1 1 d . . . . .
H38A H 0.5022 0.4266 0.2896 0.049 Uiso 1 1 calc GR . . . .
H38B H 0.5294 0.5025 0.3022 0.049 Uiso 1 1 calc GR . . . .
H38C H 0.4899 0.4491 0.3275 0.049 Uiso 1 1 calc GR . . . .
C39 C 0.6455(4) 0.4368(4) 0.28694(17) 0.0453(19) Uani 1 1 d . . . . .
H39A H 0.6973 0.4230 0.2917 0.068 Uiso 1 1 calc GR . . . .
H39B H 0.6438 0.4872 0.2815 0.068 Uiso 1 1 calc GR . . . .
H39C H 0.6267 0.4093 0.2681 0.068 Uiso 1 1 calc GR . . . .
C40 C 0.6851(3) 0.1561(3) 0.29790(13) 0.0217(13) Uani 1 1 d . . . . .
C41 C 0.6541(4) 0.1462(4) 0.26320(13) 0.0352(16) Uani 1 1 d . . . . .
H41A H 0.6050 0.1231 0.2645 0.053 Uiso 1 1 calc GR . . . .
H41B H 0.6885 0.1168 0.2502 0.053 Uiso 1 1 calc GR . . . .
H41C H 0.6487 0.1923 0.2525 0.053 Uiso 1 1 calc GR . . . .
C42 C 0.7594(3) 0.1881(3) 0.29528(15) 0.0326(15) Uani 1 1 d . . . . .
H42A H 0.7554 0.2334 0.2837 0.049 Uiso 1 1 calc GR . . . .
H42B H 0.7927 0.1566 0.2828 0.049 Uiso 1 1 calc GR . . . .
H42C H 0.7799 0.1958 0.3176 0.049 Uiso 1 1 calc GR . . . .
C43 C 0.6900(3) 0.0793(3) 0.31450(15) 0.0312(15) Uani 1 1 d . . . . .
H43A H 0.7098 0.0835 0.3371 0.047 Uiso 1 1 calc GR . . . .
H43B H 0.7235 0.0493 0.3013 0.047 Uiso 1 1 calc GR . . . .
H43C H 0.6399 0.0582 0.3152 0.047 Uiso 1 1 calc GR . . . .
C44 C 0.4411(3) 0.4326(3) 0.42844(14) 0.0213(13) Uani 1 1 d . . . . .
C45 C 0.3805(3) 0.3879(3) 0.43852(15) 0.0237(14) Uani 1 1 d . . . . .
C46 C 0.3205(3) 0.3890(3) 0.41763(16) 0.0274(15) Uani 1 1 d . . . . .
C47 C 0.3183(4) 0.4308(4) 0.38934(17) 0.0293(16) Uani 1 1 d . . . . .
C48 C 0.3717(3) 0.4845(3) 0.38096(14) 0.0242(14) Uani 1 1 d . . . . .
C49 C 0.4336(3) 0.4889(3) 0.40257(13) 0.0208(13) Uani 1 1 d . . . . .
C50 C 0.4813(3) 0.5460(3) 0.39709(14) 0.0262(14) Uani 1 1 d . . . . .
H50 H 0.5210 0.5523 0.4125 0.031 Uiso 1 1 calc R . . . .
C51 C 0.3662(3) 0.5343(3) 0.35473(14) 0.0290(15) Uani 1 1 d . . . . .
H51 H 0.3246 0.5298 0.3401 0.035 Uiso 1 1 calc R . . . .
C52 C 0.4763(3) 0.5969(3) 0.37025(14) 0.0244(14) Uani 1 1 d . . . . .
C53 C 0.4173(3) 0.5904(3) 0.34842(14) 0.0271(14) Uani 1 1 d . . . . .
C54 C 0.4118(4) 0.6410(4) 0.32173(16) 0.0394(17) Uani 1 1 d . . . . .
H54 H 0.3714 0.6357 0.3066 0.047 Uiso 1 1 calc R . . . .
C55 C 0.4602(5) 0.6961(4) 0.31652(16) 0.0461(19) Uani 1 1 d . . . . .
H55 H 0.4531 0.7284 0.2988 0.055 Uiso 1 1 calc R . . . .
C56 C 0.5187(4) 0.7026(4) 0.33782(17) 0.0436(19) Uani 1 1 d . . . . .
H56 H 0.5542 0.7395 0.3352 0.052 Uiso 1 1 calc R . . . .
C57 C 0.5260(4) 0.6533(3) 0.36415(15) 0.0348(16) Uani 1 1 d . . . . .
H57 H 0.5675 0.6587 0.3787 0.042 Uiso 1 1 calc R . . . .
K1 K 0.40476(8) 0.33035(9) 0.32753(3) 0.0412(4) Uani 1 1 d . . . . .
C58 C 0.3406(7) 0.4317(6) 0.2562(2) 0.115(4) Uani 1 1 d . U . . .
H58J H 0.2881 0.4343 0.2491 0.172 Uiso 1 1 calc GR . . . .
H58K H 0.3733 0.4462 0.2379 0.172 Uiso 1 1 calc GR . . . .
H58L H 0.3483 0.4631 0.2752 0.172 Uiso 1 1 calc GR . . . .
O4 O 0.3585(4) 0.3591(4) 0.26582(14) 0.099(2) Uani 1 1 d . U . . .
C59 C 0.3772(6) 0.3109(5) 0.24057(19) 0.083(3) Uani 1 1 d . U . . .
H59A H 0.4231 0.3284 0.2294 0.099 Uiso 1 1 calc R . . . .
H59B H 0.3364 0.3116 0.2239 0.099 Uiso 1 1 calc R . . . .
C60 C 0.3906(7) 0.2353(5) 0.2505(2) 0.096(3) Uani 1 1 d . U . . .
H60A H 0.3425 0.2098 0.2481 0.115 Uiso 1 1 calc R . . . .
H60B H 0.4259 0.2146 0.2342 0.115 Uiso 1 1 calc R . . . .
O5 O 0.4166(3) 0.2222(3) 0.27996(12) 0.0667(16) Uani 1 1 d . U . . .
C61 C 0.4388(5) 0.1500(5) 0.28841(19) 0.063(2) Uani 1 1 d . U . . .
H61A H 0.4679 0.1504 0.3090 0.095 Uiso 1 1 calc GR . . . .
H61B H 0.4694 0.1304 0.2705 0.095 Uiso 1 1 calc GR . . . .
H61C H 0.3938 0.1209 0.2914 0.095 Uiso 1 1 calc GR . . . .
K2 K 0.33582(7) 0.55572(7) 0.45552(3) 0.0243(3) Uani 1 1 d . . . . .
C62 C 0.2864(4) 0.7123(4) 0.50941(17) 0.0463(19) Uani 1 1 d . . . . .
H62A H 0.2639 0.7225 0.4878 0.069 Uiso 1 1 calc GR . . . .
H62B H 0.3123 0.7545 0.5176 0.069 Uiso 1 1 calc GR . . . .
H62C H 0.2470 0.6988 0.5251 0.069 Uiso 1 1 calc GR . . . .
O6 O 0.3389(2) 0.6559(2) 0.50612(9) 0.0281(9) Uani 1 1 d . . . . .
C63 C 0.3738(3) 0.6420(3) 0.53681(14) 0.0291(15) Uani 1 1 d . . . . .
H63A H 0.3368 0.6226 0.5527 0.035 Uiso 1 1 calc R . . . .
H63B H 0.3946 0.6861 0.5462 0.035 Uiso 1 1 calc R . . . .
C64 C 0.4339(3) 0.5910(3) 0.53113(15) 0.0333(15) Uani 1 1 d . . . . .
H64A H 0.4593 0.5815 0.5525 0.040 Uiso 1 1 calc R . . . .
H64B H 0.4713 0.6125 0.5161 0.040 Uiso 1 1 calc R . . . .
O7 O 0.4094(2) 0.5232(2) 0.51682(10) 0.0318(10) Uani 1 1 d . . . . .
C65 C 0.4625(4) 0.4672(4) 0.51677(16) 0.0418(17) Uani 1 1 d . . . . .
H65A H 0.4411 0.4262 0.5054 0.063 Uiso 1 1 calc GR . . . .
H65B H 0.4750 0.4545 0.5397 0.063 Uiso 1 1 calc GR . . . .
H65C H 0.5081 0.4823 0.5052 0.063 Uiso 1 1 calc GR . . . .
C66 C 0.3497(4) 0.7264(4) 0.40483(17) 0.0469(18) Uani 1 1 d . U . . .
H66A H 0.3964 0.7283 0.4176 0.070 Uiso 1 1 calc GR . . . .
H66B H 0.3290 0.7741 0.4027 0.070 Uiso 1 1 calc GR . . . .
H66C H 0.3600 0.7072 0.3827 0.070 Uiso 1 1 calc GR . . . .
O8 O 0.2975(2) 0.6828(2) 0.42135(10) 0.0368(11) Uani 1 1 d . U . . .
C67 C 0.2336(4) 0.6772(4) 0.40244(16) 0.0436(17) Uani 1 1 d . U . . .
H67A H 0.2447 0.6530 0.3812 0.052 Uiso 1 1 calc R . . . .
H67B H 0.2131 0.7245 0.3975 0.052 Uiso 1 1 calc R . . . .
C68 C 0.1800(4) 0.6362(4) 0.42185(17) 0.0466(17) Uani 1 1 d . U . . .
H68A H 0.1318 0.6344 0.4097 0.056 Uiso 1 1 calc R . . . .
H68B H 0.1708 0.6609 0.4431 0.056 Uiso 1 1 calc R . . . .
O9 O 0.2044(2) 0.5630(3) 0.42908(11) 0.0409(11) Uani 1 1 d . U . . .
C69 C 0.1489(4) 0.5121(4) 0.43575(18) 0.054(2) Uani 1 1 d . U . . .
H69A H 0.1718 0.4651 0.4361 0.081 Uiso 1 1 calc GR . . . .
H69B H 0.1104 0.5139 0.4184 0.081 Uiso 1 1 calc GR . . . .
H69C H 0.1259 0.5220 0.4573 0.081 Uiso 1 1 calc GR . . . .
Ti2 Ti 0.45435(5) 0.83860(5) 0.59385(2) 0.0177(2) Uani 1 1 d . . . . .
O10 O 0.4929(2) 0.8113(2) 0.55155(8) 0.0214(9) Uani 1 1 d . . . . .
O11 O 0.5116(2) 0.88011(19) 0.63140(9) 0.0199(9) Uani 1 1 d . . . . .
O12 O 0.38202(19) 0.7823(2) 0.61791(9) 0.0208(9) Uani 1 1 d . . . . .
C70 C 0.5160(3) 0.7373(3) 0.60702(12) 0.0147(11) Uani 1 1 d . . . . .
C71 C 0.5384(3) 0.7537(3) 0.54759(12) 0.0154(11) Uani 1 1 d . . . . .
C72 C 0.5568(3) 0.7133(3) 0.57639(13) 0.0186(12) Uani 1 1 d . . . . .
C73 C 0.6082(3) 0.6585(3) 0.57432(13) 0.0183(12) Uani 1 1 d . . . . .
H73 H 0.6217 0.6335 0.5938 0.022 Uiso 1 1 calc R . . . .
C74 C 0.6407(3) 0.6394(3) 0.54385(13) 0.0205(13) Uani 1 1 d D . . . .
C75 C 0.6190(3) 0.6784(3) 0.51603(13) 0.0215(13) Uani 1 1 d . . . . .
H75 H 0.6402 0.6656 0.4952 0.026 Uiso 1 1 calc R . . . .
C76 C 0.5678(3) 0.7358(3) 0.51650(13) 0.0196(13) Uani 1 1 d . . . . .
C77 C 0.5473(3) 0.7784(3) 0.48496(13) 0.0249(13) Uani 1 1 d . . . . .
C78 C 0.5737(3) 0.8594(3) 0.48829(15) 0.0365(17) Uani 1 1 d . . . . .
H78A H 0.5520 0.8800 0.5084 0.055 Uiso 1 1 calc GR . . . .
H78B H 0.5566 0.8860 0.4689 0.055 Uiso 1 1 calc GR . . . .
H78C H 0.6286 0.8615 0.4896 0.055 Uiso 1 1 calc GR . . . .
C79 C 0.4662(3) 0.7799(3) 0.48041(14) 0.0301(15) Uani 1 1 d . . . . .
H79A H 0.4475 0.7316 0.4780 0.045 Uiso 1 1 calc GR . . . .
H79B H 0.4541 0.8071 0.4605 0.045 Uiso 1 1 calc GR . . . .
H79C H 0.4427 0.8020 0.4998 0.045 Uiso 1 1 calc GR . . . .
C80 C 0.5796(4) 0.7445(4) 0.45365(14) 0.0418(18) Uani 1 1 d . . . . .
H80A H 0.6345 0.7437 0.4551 0.063 Uiso 1 1 calc GR . . . .
H80B H 0.5643 0.7719 0.4342 0.063 Uiso 1 1 calc GR . . . .
H80C H 0.5608 0.6961 0.4516 0.063 Uiso 1 1 calc GR . . . .
C81 C 0.6973(3) 0.5787(3) 0.54301(13) 0.0243(13) Uani 1 1 d D . . . .
C82 C 0.6633(5) 0.5054(4) 0.5525(3) 0.050(3) Uani 0.713(9) 1 d D U P A 1
H82A H 0.6491 0.5056 0.5760 0.074 Uiso 0.713(9) 1 calc GR . P A 1
H82B H 0.7007 0.4684 0.5486 0.074 Uiso 0.713(9) 1 calc GR . P A 1
H82C H 0.6189 0.4962 0.5389 0.074 Uiso 0.713(9) 1 calc GR . P A 1
C83 C 0.7288(6) 0.5692(6) 0.5079(2) 0.053(3) Uani 0.713(9) 1 d D U P A 1
H83A H 0.6899 0.5492 0.4935 0.080 Uiso 0.713(9) 1 calc GR . P A 1
H83B H 0.7719 0.5372 0.5087 0.080 Uiso 0.713(9) 1 calc GR . P A 1
H83C H 0.7446 0.6151 0.4992 0.080 Uiso 0.713(9) 1 calc GR . P A 1
C84 C 0.7584(5) 0.5983(6) 0.5666(3) 0.056(3) Uani 0.713(9) 1 d D U P A 1
H84A H 0.7799 0.6439 0.5601 0.084 Uiso 0.713(9) 1 calc GR . P A 1
H84B H 0.7976 0.5621 0.5661 0.084 Uiso 0.713(9) 1 calc GR . P A 1
H84C H 0.7379 0.6019 0.5891 0.084 Uiso 0.713(9) 1 calc GR . P A 1
C582 C 0.7255(12) 0.5586(13) 0.5779(4) 0.047(5) Uani 0.287(9) 1 d D U P A 2
H58A H 0.7399 0.6014 0.5900 0.071 Uiso 0.287(9) 1 calc GR . P A 2
H58B H 0.7691 0.5274 0.5759 0.071 Uiso 0.287(9) 1 calc GR . P A 2
H58C H 0.6855 0.5343 0.5901 0.071 Uiso 0.287(9) 1 calc GR . P A 2
C583 C 0.6677(13) 0.5122(9) 0.5267(7) 0.054(5) Uani 0.287(9) 1 d D U P A 2
H58D H 0.6130 0.5150 0.5249 0.081 Uiso 0.287(9) 1 calc GR . P A 2
H58E H 0.6815 0.4712 0.5402 0.081 Uiso 0.287(9) 1 calc GR . P A 2
H58F H 0.6895 0.5075 0.5045 0.081 Uiso 0.287(9) 1 calc GR . P A 2
C584 C 0.7661(10) 0.6053(14) 0.5235(6) 0.058(5) Uani 0.287(9) 1 d D U P A 2
H58G H 0.7515 0.6157 0.5006 0.087 Uiso 0.287(9) 1 calc GR . P A 2
H58H H 0.8051 0.5689 0.5236 0.087 Uiso 0.287(9) 1 calc GR . P A 2
H58I H 0.7855 0.6483 0.5340 0.087 Uiso 0.287(9) 1 calc GR . P A 2
C85 C 0.5575(3) 0.8335(3) 0.64741(12) 0.0184(12) Uani 1 1 d . . . . .
C86 C 0.5618(3) 0.7593(3) 0.63681(12) 0.0152(12) Uani 1 1 d . . . . .
C87 C 0.6055(3) 0.7086(3) 0.65334(12) 0.0174(12) Uani 1 1 d . . . . .
H87 H 0.6061 0.6608 0.6463 0.021 Uiso 1 1 calc R . . . .
C88 C 0.6472(3) 0.7304(3) 0.68009(12) 0.0172(12) Uani 1 1 d . . . . .
C89 C 0.6424(3) 0.8052(3) 0.68984(12) 0.0206(13) Uani 1 1 d . . . . .
H89 H 0.6712 0.8189 0.7086 0.025 Uiso 1 1 calc R . . . .
C90 C 0.5999(3) 0.8589(3) 0.67451(13) 0.0210(12) Uani 1 1 d . . . . .
C91 C 0.6025(3) 0.9418(3) 0.68527(14) 0.0259(14) Uani 1 1 d . . . . .
C92 C 0.6290(4) 0.9892(3) 0.65638(16) 0.0364(16) Uani 1 1 d . . . . .
H92A H 0.6787 0.9737 0.6490 0.055 Uiso 1 1 calc GR . . . .
H92B H 0.6318 1.0382 0.6639 0.055 Uiso 1 1 calc GR . . . .
H92C H 0.5935 0.9856 0.6379 0.055 Uiso 1 1 calc GR . . . .
C93 C 0.5294(4) 0.9709(3) 0.69621(16) 0.0364(16) Uani 1 1 d . . . . .
H93A H 0.4935 0.9687 0.6778 0.055 Uiso 1 1 calc GR . . . .
H93B H 0.5360 1.0201 0.7031 0.055 Uiso 1 1 calc GR . . . .
H93C H 0.5104 0.9432 0.7149 0.055 Uiso 1 1 calc GR . . . .
C94 C 0.6530(4) 0.9538(4) 0.71492(17) 0.0433(19) Uani 1 1 d . . . . .
H94A H 0.6346 0.9262 0.7338 0.065 Uiso 1 1 calc GR . . . .
H94B H 0.6529 1.0040 0.7207 0.065 Uiso 1 1 calc GR . . . .
H94C H 0.7042 0.9389 0.7094 0.065 Uiso 1 1 calc GR . . . .
C95 C 0.6952(3) 0.6751(3) 0.69872(12) 0.0200(12) Uani 1 1 d . . . . .
C96 C 0.6653(4) 0.6629(3) 0.73357(14) 0.0345(16) Uani 1 1 d . . . . .
H96A H 0.6585 0.7083 0.7447 0.052 Uiso 1 1 calc GR . . . .
H96B H 0.7010 0.6340 0.7461 0.052 Uiso 1 1 calc GR . . . .
H96C H 0.6170 0.6383 0.7323 0.052 Uiso 1 1 calc GR . . . .
C97 C 0.7000(3) 0.5995(3) 0.68164(14) 0.0270(14) Uani 1 1 d . . . . .
H97A H 0.6505 0.5771 0.6821 0.040 Uiso 1 1 calc GR . . . .
H97B H 0.7360 0.5701 0.6937 0.040 Uiso 1 1 calc GR . . . .
H97C H 0.7165 0.6048 0.6586 0.040 Uiso 1 1 calc GR . . . .
C98 C 0.7697(3) 0.7082(3) 0.70122(16) 0.0329(16) Uani 1 1 d . . . . .
H98A H 0.7906 0.7145 0.6789 0.049 Uiso 1 1 calc GR . . . .
H98B H 0.8030 0.6779 0.7143 0.049 Uiso 1 1 calc GR . . . .
H98C H 0.7650 0.7543 0.7121 0.049 Uiso 1 1 calc GR . . . .
C99 C 0.3929(3) 0.7081(3) 0.62403(12) 0.0168(12) Uani 1 1 d . . . . .
C100 C 0.4618(3) 0.6798(3) 0.61796(11) 0.0173(12) Uani 1 1 d . . . . .
C101 C 0.4742(3) 0.6046(3) 0.62415(12) 0.0182(13) Uani 1 1 d . . . . .
H101 H 0.5226 0.5870 0.6188 0.022 Uiso 1 1 calc R . . . .
C102 C 0.4233(3) 0.5560(3) 0.63692(13) 0.0217(13) Uani 1 1 d . . . . .
C103 C 0.3563(3) 0.5859(3) 0.64188(13) 0.0218(13) Uani 1 1 d . . . . .
H103 H 0.3173 0.5568 0.6502 0.026 Uiso 1 1 calc R . . . .
C104 C 0.3385(3) 0.6607(3) 0.63544(12) 0.0212(13) Uani 1 1 d . . . . .
C105 C 0.2623(3) 0.6898(3) 0.64001(14) 0.0242(14) Uani 1 1 d . . . . .
C106 C 0.2592(3) 0.7560(3) 0.66385(14) 0.0309(15) Uani 1 1 d . . . . .
H10A H 0.2840 0.7445 0.6849 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.2068 0.7685 0.6681 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.2848 0.7959 0.6533 0.046 Uiso 1 1 calc GR . . . .
C107 C 0.2325(3) 0.7147(4) 0.60607(14) 0.0307(15) Uani 1 1 d . . . . .
H10D H 0.2667 0.7500 0.5968 0.046 Uiso 1 1 calc GR . . . .
H10E H 0.1826 0.7356 0.6089 0.046 Uiso 1 1 calc GR . . . .
H10F H 0.2292 0.6743 0.5910 0.046 Uiso 1 1 calc GR . . . .
C108 C 0.2125(3) 0.6285(3) 0.65382(15) 0.0322(16) Uani 1 1 d . . . . .
H10G H 0.2156 0.5878 0.6389 0.048 Uiso 1 1 calc GR . . . .
H10H H 0.1603 0.6444 0.6553 0.048 Uiso 1 1 calc GR . . . .
H10I H 0.2304 0.6150 0.6759 0.048 Uiso 1 1 calc GR . . . .
C109 C 0.4446(3) 0.4757(3) 0.64545(15) 0.0265(14) Uani 1 1 d . . . . .
C110 C 0.4712(4) 0.4346(4) 0.61437(17) 0.0417(18) Uani 1 1 d . . . . .
H11A H 0.4307 0.4331 0.5980 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.4848 0.3864 0.6207 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.5150 0.4582 0.6047 0.063 Uiso 1 1 calc GR . . . .
C111 C 0.5042(4) 0.4764(4) 0.67129(18) 0.0471(19) Uani 1 1 d . . . . .
H11D H 0.5480 0.5021 0.6629 0.071 Uiso 1 1 calc GR . . . .
H11E H 0.5187 0.4278 0.6766 0.071 Uiso 1 1 calc GR . . . .
H11F H 0.4853 0.4997 0.6913 0.071 Uiso 1 1 calc GR . . . .
C112 C 0.3825(4) 0.4301(4) 0.65974(17) 0.0409(18) Uani 1 1 d . . . . .
H11G H 0.3632 0.4519 0.6801 0.061 Uiso 1 1 calc GR . . . .
H11H H 0.4025 0.3832 0.6649 0.061 Uiso 1 1 calc GR . . . .
H11I H 0.3419 0.4258 0.6435 0.061 Uiso 1 1 calc GR . . . .
C113 C 0.4405(3) 0.9586(3) 0.57645(14) 0.0243(14) Uani 1 1 d . . . . .
C114 C 0.3791(3) 0.9159(3) 0.56553(16) 0.0290(15) Uani 1 1 d . . . . .
C115 C 0.3205(4) 0.9151(4) 0.58710(18) 0.0345(16) Uani 1 1 d . . . . .
C116 C 0.3193(4) 0.9542(4) 0.61659(17) 0.0382(17) Uani 1 1 d . . . . .
C117 C 0.3733(3) 1.0073(3) 0.62490(15) 0.0282(15) Uani 1 1 d . . . . .
C118 C 0.4344(3) 1.0128(3) 0.60304(13) 0.0223(13) Uani 1 1 d . . . . .
C119 C 0.3693(4) 1.0548(3) 0.65178(14) 0.0323(15) Uani 1 1 d . . . . .
H119 H 0.3286 1.0489 0.6667 0.039 Uiso 1 1 calc R . . . .
C120 C 0.4825(3) 1.0702(3) 0.60866(13) 0.0225(13) Uani 1 1 d . . . . .
H120 H 0.5216 1.0778 0.5930 0.027 Uiso 1 1 calc R . . . .
C121 C 0.4775(3) 1.1189(3) 0.63624(14) 0.0266(14) Uani 1 1 d . . . . .
C122 C 0.4200(4) 1.1104(3) 0.65871(14) 0.0304(15) Uani 1 1 d . . . . .
C123 C 0.4147(4) 1.1607(4) 0.68581(15) 0.0426(18) Uani 1 1 d . . . . .
H123 H 0.3750 1.1552 0.7013 0.051 Uiso 1 1 calc R . . . .
C124 C 0.4641(5) 1.2164(4) 0.69045(17) 0.049(2) Uani 1 1 d . . . . .
H124 H 0.4584 1.2479 0.7086 0.059 Uiso 1 1 calc R . . . .
C125 C 0.5206(4) 1.2245(4) 0.66836(17) 0.0453(19) Uani 1 1 d . . . . .
H125 H 0.5553 1.2623 0.6705 0.054 Uiso 1 1 calc R . . . .
C126 C 0.5270(4) 1.1761(3) 0.64239(14) 0.0326(15) Uani 1 1 d . . . . .
H126 H 0.5679 1.1820 0.6276 0.039 Uiso 1 1 calc R . . . .
K3 K 0.40595(8) 0.85572(9) 0.67600(3) 0.0400(4) Uani 1 1 d . . . . .
C127 C 0.3303(7) 0.9513(5) 0.7462(2) 0.107(3) Uani 1 1 d . U . . .
H12A H 0.3773 0.9725 0.7539 0.161 Uiso 1 1 calc GR . . . .
H12B H 0.2936 0.9518 0.7643 0.161 Uiso 1 1 calc GR . . . .
H12C H 0.3108 0.9784 0.7274 0.161 Uiso 1 1 calc GR . . . .
O13 O 0.3443(4) 0.8770(3) 0.73557(12) 0.0771(18) Uani 1 1 d . U . . .
C128 C 0.3679(5) 0.8313(4) 0.76162(16) 0.063(2) Uani 1 1 d . U . . .
H12D H 0.3298 0.8322 0.7795 0.075 Uiso 1 1 calc R . . . .
H12E H 0.4155 0.8493 0.7710 0.075 Uiso 1 1 calc R . . . .
C129 C 0.3795(5) 0.7533(4) 0.75018(16) 0.0543(19) Uani 1 1 d . U . . .
H12F H 0.3999 0.7250 0.7687 0.065 Uiso 1 1 calc R . . . .
H12G H 0.3309 0.7326 0.7434 0.065 Uiso 1 1 calc R . . . .
O14 O 0.4277(3) 0.7521(3) 0.72436(12) 0.0557(14) Uani 1 1 d . U . . .
C130 C 0.4510(5) 0.6800(5) 0.71503(19) 0.065(2) Uani 1 1 d . U . . .
H13A H 0.4082 0.6549 0.7054 0.098 Uiso 1 1 calc GR . . . .
H13B H 0.4684 0.6548 0.7348 0.098 Uiso 1 1 calc GR . . . .
H13C H 0.4917 0.6826 0.6987 0.098 Uiso 1 1 calc GR . . . .
K4 K 0.34041(8) 1.08484(8) 0.55081(3) 0.0327(3) Uani 1 1 d . U . . .
C131 C 0.4623(6) 1.0134(6) 0.4848(2) 0.097(3) Uani 1 1 d . U . . .
H13D H 0.4865 1.0030 0.5060 0.145 Uiso 1 1 calc GR . . . .
H13E H 0.4980 1.0375 0.4702 0.145 Uiso 1 1 calc GR . . . .
H13F H 0.4459 0.9693 0.4744 0.145 Uiso 1 1 calc GR . . . .
O15 O 0.4016(4) 1.0558(3) 0.48996(12) 0.0753(17) Uani 1 1 d . U . . .
C132 C 0.3784(5) 1.0940(5) 0.46316(18) 0.062(2) Uani 1 1 d . U . . .
H13G H 0.3382 1.0668 0.4520 0.075 Uiso 1 1 calc R . . . .
H13H H 0.4210 1.0968 0.4475 0.075 Uiso 1 1 calc R . . . .
C133 C 0.3508(5) 1.1649(4) 0.46819(16) 0.0555(19) Uani 1 1 d . U . . .
H13I H 0.3937 1.1979 0.4669 0.067 Uiso 1 1 calc R . . . .
H13J H 0.3162 1.1767 0.4498 0.067 Uiso 1 1 calc R . . . .
O16 O 0.3144(3) 1.1758(3) 0.49739(12) 0.0579(15) Uani 1 1 d . U . . .
C134 C 0.2884(4) 1.2484(4) 0.50332(19) 0.0516(19) Uani 1 1 d . U . . .
H13K H 0.2569 1.2495 0.5232 0.077 Uiso 1 1 calc GR . . . .
H13L H 0.2592 1.2647 0.4842 0.077 Uiso 1 1 calc GR . . . .
H13M H 0.3318 1.2794 0.5065 0.077 Uiso 1 1 calc GR . . . .
C135 C 0.1539(4) 1.0478(5) 0.56320(18) 0.058(2) Uani 1 1 d . U . . .
H13N H 0.1405 1.0644 0.5410 0.087 Uiso 1 1 calc GR . . . .
H13O H 0.1093 1.0482 0.5774 0.087 Uiso 1 1 calc GR . . . .
H13P H 0.1737 0.9996 0.5618 0.087 Uiso 1 1 calc GR . . . .
O17 O 0.2090(2) 1.0926(3) 0.57682(11) 0.0404(11) Uani 1 1 d . U . . .
C136 C 0.1872(4) 1.1666(4) 0.58371(17) 0.0420(16) Uani 1 1 d . U . . .
H13Q H 0.1819 1.1919 0.5624 0.050 Uiso 1 1 calc R . . . .
H13R H 0.1377 1.1668 0.5948 0.050 Uiso 1 1 calc R . . . .
C137 C 0.2414(4) 1.2051(4) 0.60479(16) 0.0417(16) Uani 1 1 d . U . . .
H13S H 0.2223 1.2529 0.6100 0.050 Uiso 1 1 calc R . . . .
H13T H 0.2499 1.1795 0.6258 0.050 Uiso 1 1 calc R . . . .
O18 O 0.3063(2) 1.2094(2) 0.58700(10) 0.0382(11) Uani 1 1 d . U . . .
C138 C 0.3577(4) 1.2513(4) 0.60481(17) 0.0458(18) Uani 1 1 d . U . . .
H13U H 0.3622 1.2334 0.6275 0.069 Uiso 1 1 calc GR . . . .
H13V H 0.3399 1.3002 0.6054 0.069 Uiso 1 1 calc GR . . . .
H13W H 0.4068 1.2494 0.5939 0.069 Uiso 1 1 calc GR . . . .
H113 H 0.477(3) 0.966(3) 0.5617(12) 0.011(14) Uiso 1 1 d . . . . .
H44 H 0.475(3) 0.438(3) 0.4452(14) 0.031(17) Uiso 1 1 d . . . . .
H46 H 0.283(3) 0.360(3) 0.4233(13) 0.022(16) Uiso 1 1 d . . . . .
H114 H 0.376(3) 0.893(3) 0.5430(13) 0.015(14) Uiso 1 1 d . . . . .
H45 H 0.377(4) 0.367(3) 0.4600(17) 0.05(2) Uiso 1 1 d . . . . .
H116 H 0.275(4) 0.947(3) 0.6327(15) 0.045(19) Uiso 1 1 d . . . . .
H115 H 0.285(3) 0.878(3) 0.5800(13) 0.023(16) Uiso 1 1 d . . . . .
H15A H 0.751(3) 0.072(3) 0.4950(14) 0.027(18) Uiso 1 1 d . . . . .
H15B H 0.699(4) 0.007(4) 0.4962(17) 0.05(2) Uiso 1 1 d . . . . .
H15C H 0.771(3) -0.019(3) 0.4785(14) 0.040(18) Uiso 1 1 d . . . . .
H47 H 0.290(4) 0.427(4) 0.3752(18) 0.06(3) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
K K 0.2009 0.2494 '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'
Ti Ti 0.2776 0.4457 '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 O2 123.80(16) . .
O1 Ti1 O3 126.39(15) . .
O1 Ti1 C1 79.58(16) . .
O1 Ti1 C44 92.13(18) . .
O1 Ti1 C45 88.26(19) . .
O1 Ti1 K1 165.77(12) . .
O2 Ti1 O3 100.07(14) . .
O2 Ti1 C1 74.52(16) . .
O2 Ti1 C44 125.99(18) . .
O2 Ti1 C45 100.58(19) . .
O2 Ti1 K1 52.43(11) . .
O3 Ti1 C1 84.97(16) . .
O3 Ti1 C44 83.81(17) . .
O3 Ti1 C45 114.40(19) . .
O3 Ti1 K1 49.81(10) . .
C1 Ti1 C44 158.13(19) . .
C1 Ti1 C45 160.6(2) . .
C1 Ti1 K1 86.28(13) . .
C44 Ti1 K1 100.54(14) . .
C45 Ti1 C44 35.7(2) . .
C45 Ti1 K1 105.81(16) . .
C2 O1 Ti1 121.2(3) . .
Ti1 O2 K1 93.34(14) . .
C16 O2 Ti1 121.5(3) . .
C16 O2 K1 108.9(3) . .
Ti1 O3 K1 95.18(14) . .
C30 O3 Ti1 113.9(3) . .
C30 O3 K1 85.4(3) . .
C3 C1 Ti1 106.7(3) . .
C3 C1 C17 109.1(4) . .
C3 C1 C31 117.6(4) . .
C17 C1 Ti1 111.5(3) . .
C31 C1 Ti1 102.5(3) . .
C31 C1 C17 109.3(4) . .
O1 C2 C3 116.9(4) . .
O1 C2 C7 122.2(5) . .
C7 C2 C3 120.9(5) . .
C2 C3 C1 114.8(4) . .
C4 C3 C1 125.7(4) . .
C4 C3 C2 119.5(5) . .
C3 C4 H4 119.4 . .
C5 C4 C3 121.2(5) . .
C5 C4 H4 119.4 . .
C4 C5 C12 117.9(5) . .
C6 C5 C4 117.3(5) . .
C6 C5 C12 124.8(5) . .
C5 C6 H6 117.5 . .
C5 C6 C7 125.0(5) . .
C7 C6 H6 117.5 . .
C2 C7 C6 116.0(5) . .
C2 C7 C8 121.6(5) . .
C6 C7 C8 122.4(5) . .
C7 C8 C10 111.5(4) . .
C9 C8 C7 110.9(5) . .
C9 C8 C10 106.8(5) . .
C9 C8 C11 104.9(5) . .
C11 C8 C7 111.2(5) . .
C11 C8 C10 111.3(5) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10J 109.5 . .
C8 C10 H10K 109.5 . .
C8 C10 H10L 109.5 . .
H10J C10 H10K 109.5 . .
H10J C10 H10L 109.5 . .
H10K C10 H10L 109.5 . .
C8 C11 H11J 109.5 . .
C8 C11 H11K 109.5 . .
C8 C11 H11L 109.5 . .
H11J C11 H11K 109.5 . .
H11J C11 H11L 109.5 . .
H11K C11 H11L 109.5 . .
C5 C12 C14 115.3(5) . .
C13 C12 C5 104.1(5) . .
C13 C12 C14 108.0(5) . .
C13 C12 C15 112.7(6) . .
C15 C12 C5 112.9(5) . .
C15 C12 C14 104.0(6) . .
C12 C13 H13X 109.5 . .
C12 C13 H13Y 109.5 . .
C12 C13 H 109.5 . .
H13X C13 H13Y 109.5 . .
H13X C13 H 109.5 . .
H13Y C13 H 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 K2 160.5(4) . 3_556
C12 C15 H15A 102(3) . .
C12 C15 H15B 118(5) . .
C12 C15 H15C 105(3) . .
K2 C15 H15A 84(3) 3_556 .
K2 C15 H15B 76(5) 3_556 .
K2 C15 H15C 57(3) 3_556 .
H15A C15 H15B 111(6) . .
H15A C15 H15C 123(5) . .
H15B C15 H15C 99(6) . .
O2 C16 K1 48.2(2) . .
C17 C16 O2 118.1(4) . .
C17 C16 C21 114.7(5) . .
C17 C16 K1 110.4(3) . .
C21 C16 O2 127.2(5) . .
C21 C16 K1 112.2(3) . .
C16 C17 C1 110.0(5) . .
C16 C17 C18 120.8(5) . .
C18 C17 C1 129.1(5) . .
C17 C18 H18 116.8 . .
C19 C18 C17 126.3(5) . .
C19 C18 H18 116.8 . .
C18 C19 C26 124.0(5) . .
C20 C19 C18 111.1(5) . .
C20 C19 C26 124.9(5) . .
C19 C20 H20 117.5 . .
C19 C20 C21 125.0(5) . .
C21 C20 H20 117.5 . .
C16 C21 C20 122.0(5) . .
C16 C21 C22 116.5(5) . .
C22 C21 C20 121.5(5) . .
C21 C22 C23 109.0(4) . .
C21 C22 C24 113.7(5) . .
C21 C22 C25 107.0(5) . .
C23 C22 C24 105.7(5) . .
C23 C22 C25 110.7(5) . .
C25 C22 C24 110.7(4) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C19 111.4(5) . .
C28 C26 C19 117.1(5) . .
C28 C26 C27 103.3(6) . .
C29 C26 C19 108.3(5) . .
C29 C26 C27 109.9(6) . .
C29 C26 C28 106.7(6) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O3 C30 C31 120.2(4) . .
O3 C30 C35 118.3(5) . .
O3 C30 K1 66.5(2) . .
C31 C30 K1 104.8(3) . .
C35 C30 C31 121.5(5) . .
C35 C30 K1 97.8(3) . .
C30 C31 C1 118.3(4) . .
C32 C31 C1 119.4(5) . .
C32 C31 C30 122.3(4) . .
C31 C32 H32 120.9 . .
C33 C32 C31 118.2(5) . .
C33 C32 H32 120.9 . .
C32 C33 C34 118.3(5) . .
C32 C33 C40 118.7(5) . .
C34 C33 C40 123.0(5) . .
C33 C34 H34 116.5 . .
C35 C34 C33 127.0(5) . .
C35 C34 H34 116.5 . .
C30 C35 C36 123.3(5) . .
C30 C35 K1 57.7(3) . .
C34 C35 C30 112.6(5) . .
C34 C35 C36 124.0(5) . .
C34 C35 K1 118.6(4) . .
C36 C35 K1 94.7(3) . .
C37 C36 C35 111.2(5) . .
C38 C36 C35 113.7(5) . .
C38 C36 C37 105.6(5) . .
C38 C36 C39 104.7(5) . .
C39 C36 C35 112.3(5) . .
C39 C36 C37 108.9(5) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C33 C40 C43 114.3(4) . .
C41 C40 C33 111.6(5) . .
C41 C40 C43 107.0(5) . .
C42 C40 C33 104.5(5) . .
C42 C40 C41 108.4(5) . .
C42 C40 C43 110.9(5) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 C43 H43A 109.5 . .
C40 C43 H43B 109.5 . .
C40 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
Ti1 C44 K2 149.8(2) . .
Ti1 C44 H44 105(4) . .
C45 C44 Ti1 67.4(3) . .
C45 C44 C49 123.5(5) . .
C45 C44 K2 83.8(3) . .
C45 C44 H44 111(4) . .
C49 C44 Ti1 117.8(4) . .
C49 C44 K2 70.4(3) . .
C49 C44 H44 120(4) . .
K2 C44 H44 93(4) . .
Ti1 C45 K2 146.7(2) . .
Ti1 C45 H45 104(4) . .
C44 C45 Ti1 76.8(3) . .
C44 C45 K2 71.1(3) . .
C44 C45 H45 124(4) . .
C46 C45 Ti1 99.5(4) . .
C46 C45 C44 114.1(6) . .
C46 C45 K2 85.7(4) . .
C46 C45 H45 121(4) . .
K2 C45 H45 102(4) . .
C45 C46 C47 122.6(6) . .
C45 C46 K2 71.6(4) . .
C45 C46 H46 115(4) . .
C47 C46 K2 81.2(4) . .
C47 C46 H46 122(4) . .
K2 C46 H46 119(4) . .
C46 C47 C48 125.4(6) . .
C46 C47 K1 105.2(4) . .
C46 C47 H47 125(6) . .
C48 C47 K1 85.7(4) . .
C48 C47 H47 110(6) . .
K1 C47 H47 73(6) . .
C47 C48 K2 87.0(4) . .
C49 C48 C47 114.6(5) . .
C49 C48 C51 118.4(6) . .
C49 C48 K2 64.6(3) . .
C51 C48 C47 126.9(6) . .
C51 C48 K2 112.7(4) . .
C44 C49 K2 81.9(3) . .
C48 C49 C44 117.3(5) . .
C48 C49 K2 90.5(3) . .
C50 C49 C44 127.6(5) . .
C50 C49 C48 115.2(5) . .
C50 C49 K2 97.9(3) . .
C49 C50 H50 116.7 . .
C49 C50 C52 126.7(5) . .
C52 C50 H50 116.7 . .
C48 C51 H51 117.1 . .
C48 C51 C53 125.7(6) . .
C53 C51 H51 117.1 . .
C53 C52 C50 117.6(6) . .
C53 C52 C57 115.9(6) . .
C57 C52 C50 126.5(6) . .
C51 C53 C54 125.8(6) . .
C52 C53 C51 116.2(5) . .
C52 C53 C54 117.9(6) . .
C53 C54 H54 117.4 . .
C55 C54 C53 125.2(7) . .
C55 C54 H54 117.4 . .
C54 C55 H55 121.4 . .
C56 C55 C54 117.1(6) . .
C56 C55 H55 121.4 . .
C55 C56 H56 120.5 . .
C55 C56 C57 119.0(7) . .
C57 C56 H56 120.5 . .
C52 C57 C56 124.8(6) . .
C52 C57 H57 117.6 . .
C56 C57 H57 117.6 . .
Ti1 K1 C16 50.47(9) . .
Ti1 K1 C47 58.82(12) . .
O2 K1 Ti1 34.22(7) . .
O2 K1 C16 22.89(11) . .
O2 K1 C30 75.99(13) . .
O2 K1 C35 100.39(12) . .
O2 K1 C47 66.23(14) . .
O2 K1 O5 103.35(14) . .
O3 K1 Ti1 35.02(8) . .
O3 K1 O2 68.02(11) . .
O3 K1 C16 78.11(12) . .
O3 K1 C30 28.16(12) . .
O3 K1 C35 44.68(11) . .
O3 K1 C47 73.80(13) . .
O3 K1 O4 143.7(2) . .
O3 K1 O5 123.65(15) . .
C16 K1 C47 88.52(14) . .
C30 K1 Ti1 52.16(10) . .
C30 K1 C16 74.85(14) . .
C30 K1 C35 24.57(13) . .
C30 K1 C47 101.70(15) . .
C35 K1 Ti1 75.48(9) . .
C35 K1 C16 96.19(13) . .
C35 K1 C47 114.85(15) . .
O4 K1 Ti1 172.86(16) . .
O4 K1 O2 148.3(2) . .
O4 K1 C16 134.83(19) . .
O4 K1 C30 130.9(2) . .
O4 K1 C35 106.7(2) . .
O4 K1 C47 114.56(19) . .
O4 K1 O5 62.51(18) . .
O5 K1 Ti1 124.60(12) . .
O5 K1 C16 80.71(14) . .
O5 K1 C30 95.82(16) . .
O5 K1 C35 87.44(16) . .
O5 K1 C47 156.28(17) . .
H58J C58 H58K 109.5 . .
H58J C58 H58L 109.5 . .
H58K C58 H58L 109.5 . .
O4 C58 H58J 109.5 . .
O4 C58 H58K 109.5 . .
O4 C58 H58L 109.5 . .
C58 O4 K1 120.3(5) . .
C59 O4 K1 117.8(5) . .
C59 O4 C58 118.0(7) . .
O4 C59 H59A 107.9 . .
O4 C59 H59B 107.9 . .
O4 C59 C60 117.6(7) . .
H59A C59 H59B 107.2 . .
C60 C59 H59A 107.9 . .
C60 C59 H59B 107.9 . .
C59 C60 H60A 107.6 . .
C59 C60 H60B 107.6 . .
H60A C60 H60B 107.1 . .
O5 C60 C59 118.8(9) . .
O5 C60 H60A 107.6 . .
O5 C60 H60B 107.6 . .
C60 O5 K1 117.1(5) . .
C60 O5 C61 119.2(7) . .
C61 O5 K1 122.8(4) . .
O5 C61 H61A 109.5 . .
O5 C61 H61B 109.5 . .
O5 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C15 K2 C46 81.5(2) 3_456 .
C44 K2 C15 102.8(2) . 3_456
C44 K2 C45 25.13(14) . .
C44 K2 C46 40.53(15) . .
C44 K2 C48 44.48(14) . .
C45 K2 C15 80.5(2) . 3_456
C45 K2 C46 22.70(14) . .
C45 K2 C48 52.37(15) . .
C48 K2 C15 123.44(19) . 3_456
C48 K2 C46 42.70(15) . .
C49 K2 C15 127.9(2) . 3_456
C49 K2 C44 27.72(14) . .
C49 K2 C45 47.36(15) . .
C49 K2 C46 50.53(15) . .
C49 K2 C48 24.80(14) . .
O6 K2 C15 78.82(18) . 3_456
O6 K2 C44 137.55(14) . .
O6 K2 C45 142.37(14) . .
O6 K2 C46 158.54(15) . .
O6 K2 C48 157.75(15) . .
O6 K2 C49 142.01(14) . .
O6 K2 O7 60.43(12) . .
O6 K2 O8 77.47(12) . .
O7 K2 C15 62.33(16) . 3_456
O7 K2 C44 82.43(13) . .
O7 K2 C45 82.14(14) . .
O7 K2 C46 102.52(14) . .
O7 K2 C48 126.76(13) . .
O7 K2 C49 104.70(14) . .
O8 K2 C15 127.0(2) . 3_456
O8 K2 C44 126.37(14) . .
O8 K2 C45 139.34(14) . .
O8 K2 C46 121.93(14) . .
O8 K2 C48 87.31(13) . .
O8 K2 C49 98.65(14) . .
O8 K2 O7 134.95(13) . .
O9 K2 C15 80.24(18) . 3_456
O9 K2 C44 115.65(15) . .
O9 K2 C45 100.52(15) . .
O9 K2 C46 78.35(15) . .
O9 K2 C48 79.91(14) . .
O9 K2 C49 104.71(15) . .
O9 K2 O6 106.49(13) . .
O9 K2 O7 141.67(14) . .
O9 K2 O8 62.50(14) . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O6 C62 H62A 109.5 . .
O6 C62 H62B 109.5 . .
O6 C62 H62C 109.5 . .
C62 O6 K2 124.4(3) . .
C63 O6 K2 121.5(3) . .
C63 O6 C62 110.4(4) . .
O6 C63 H63A 110.1 . .
O6 C63 H63B 110.1 . .
O6 C63 C64 108.1(5) . .
H63A C63 H63B 108.4 . .
C64 C63 H63A 110.1 . .
C64 C63 H63B 110.1 . .
C63 C64 H64A 108.6 . .
C63 C64 H64B 108.6 . .
C63 C64 O7 114.8(5) . .
H64A C64 H64B 107.5 . .
O7 C64 H64A 108.6 . .
O7 C64 H64B 108.6 . .
C64 O7 K2 106.6(3) . .
C65 O7 K2 117.6(3) . .
C65 O7 C64 117.0(4) . .
O7 C65 H65A 109.5 . .
O7 C65 H65B 109.5 . .
O7 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O8 C66 H66A 109.5 . .
O8 C66 H66B 109.5 . .
O8 C66 H66C 109.5 . .
C66 O8 K2 124.3(4) . .
C67 O8 K2 113.6(4) . .
C67 O8 C66 109.3(5) . .
O8 C67 H67A 110.4 . .
O8 C67 H67B 110.4 . .
O8 C67 C68 106.7(5) . .
H67A C67 H67B 108.6 . .
C68 C67 H67A 110.4 . .
C68 C67 H67B 110.4 . .
C67 C68 H68A 108.7 . .
C67 C68 H68B 108.7 . .
C67 C68 O9 114.3(6) . .
H68A C68 H68B 107.6 . .
O9 C68 H68A 108.7 . .
O9 C68 H68B 108.7 . .
C68 O9 K2 113.4(4) . .
C69 O9 K2 121.5(4) . .
C69 O9 C68 118.2(5) . .
O9 C69 H69A 109.5 . .
O9 C69 H69B 109.5 . .
O9 C69 H69C 109.5 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O10 Ti2 O11 127.00(16) . .
O10 Ti2 O12 122.55(17) . .
O10 Ti2 C70 78.79(16) . .
O10 Ti2 C113 91.91(18) . .
O10 Ti2 C114 86.5(2) . .
O10 Ti2 K3 167.41(12) . .
O11 Ti2 C70 84.74(17) . .
O11 Ti2 C113 84.25(18) . .
O11 Ti2 C114 115.3(2) . .
O11 Ti2 K3 50.07(11) . .
O12 Ti2 O11 100.32(15) . .
O12 Ti2 C70 74.89(17) . .
O12 Ti2 C113 127.05(19) . .
O12 Ti2 C114 102.2(2) . .
O12 Ti2 K3 53.26(11) . .
C70 Ti2 C113 157.0(2) . .
C70 Ti2 C114 159.9(2) . .
C70 Ti2 K3 88.63(12) . .
C113 Ti2 K3 99.59(15) . .
C114 Ti2 C113 35.5(2) . .
C114 Ti2 K3 105.80(17) . .
C71 O10 Ti2 122.2(3) . .
Ti2 O11 K3 94.73(14) . .
C85 O11 Ti2 114.3(3) . .
C85 O11 K3 89.6(3) . .
Ti2 O12 K3 92.52(14) . .
C99 O12 Ti2 122.3(3) . .
C99 O12 K3 109.1(3) . .
C72 C70 Ti2 107.4(3) . .
C72 C70 C86 118.3(4) . .
C72 C70 C100 109.2(4) . .
C86 C70 Ti2 102.4(3) . .
C86 C70 C100 108.1(4) . .
C100 C70 Ti2 111.4(3) . .
O10 C71 C72 118.0(4) . .
O10 C71 C76 121.3(4) . .
C76 C71 C72 120.8(5) . .
C71 C72 C70 113.1(5) . .
C73 C72 C70 126.6(5) . .
C73 C72 C71 120.3(5) . .
C72 C73 H73 119.4 . .
C72 C73 C74 121.2(5) . .
C74 C73 H73 119.4 . .
C73 C74 C81 119.0(5) . .
C75 C74 C73 116.7(5) . .
C75 C74 C81 124.2(5) . .
C74 C75 H75 117.5 . .
C74 C75 C76 124.9(5) . .
C76 C75 H75 117.5 . .
C71 C76 C75 116.0(5) . .
C71 C76 C77 121.3(5) . .
C75 C76 C77 122.7(5) . .
C76 C77 C78 111.1(4) . .
C79 C77 C76 110.3(5) . .
C79 C77 C78 106.3(5) . .
C79 C77 C80 106.1(5) . .
C80 C77 C76 111.6(5) . .
C80 C77 C78 111.1(5) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79B 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C74 C81 C82 114.0(5) . .
C74 C81 C83 110.5(5) . .
C74 C81 C582 112.4(9) . .
C74 C81 C584 106.9(9) . .
C83 C81 C82 105.3(6) . .
C84 C81 C74 106.3(5) . .
C84 C81 C82 110.4(7) . .
C84 C81 C83 110.4(7) . .
C583 C81 C74 113.9(9) . .
C583 C81 C582 107.7(11) . .
C583 C81 C584 109.2(11) . .
C584 C81 C582 106.6(11) . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82B 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C81 C83 H83A 109.5 . .
C81 C83 H83B 109.5 . .
C81 C83 H83C 109.5 . .
H83A C83 H83B 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C81 C84 H84A 109.5 . .
C81 C84 H84B 109.5 . .
C81 C84 H84C 109.5 . .
H84A C84 H84B 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C81 C582 H58A 109.5 . .
C81 C582 H58B 109.5 . .
C81 C582 H58C 109.5 . .
H58A C582 H58B 109.5 . .
H58A C582 H58C 109.5 . .
H58B C582 H58C 109.5 . .
C81 C583 H58D 109.5 . .
C81 C583 H58E 109.5 . .
C81 C583 H58F 109.5 . .
H58D C583 H58E 109.5 . .
H58D C583 H58F 109.5 . .
H58E C583 H58F 109.5 . .
C81 C584 H58G 109.5 . .
C81 C584 H58H 109.5 . .
C81 C584 H58I 109.5 . .
H58G C584 H58H 109.5 . .
H58G C584 H58I 109.5 . .
H58H C584 H58I 109.5 . .
O11 C85 C86 120.8(4) . .
O11 C85 C90 117.6(5) . .
O11 C85 K3 63.0(2) . .
C86 C85 K3 107.2(3) . .
C90 C85 C86 121.6(5) . .
C90 C85 K3 97.9(3) . .
C85 C86 C70 117.8(4) . .
C87 C86 C70 119.2(5) . .
C87 C86 C85 123.0(5) . .
C86 C87 H87 121.1 . .
C88 C87 C86 117.9(5) . .
C88 C87 H87 121.1 . .
C87 C88 C89 117.8(5) . .
C87 C88 C95 118.5(5) . .
C89 C88 C95 123.7(4) . .
C88 C89 H89 116.3 . .
C90 C89 C88 127.5(5) . .
C90 C89 H89 116.3 . .
C85 C90 C91 123.4(5) . .
C85 C90 K3 58.2(3) . .
C89 C90 C85 112.3(5) . .
C89 C90 C91 124.3(5) . .
C89 C90 K3 121.1(4) . .
C91 C90 K3 92.3(3) . .
C92 C91 C90 111.6(5) . .
C93 C91 C90 114.4(5) . .
C93 C91 C92 106.1(5) . .
C93 C91 C94 103.5(5) . .
C94 C91 C90 111.8(5) . .
C94 C91 C92 109.0(5) . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92B 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C91 C93 H93A 109.5 . .
C91 C93 H93B 109.5 . .
C91 C93 H93C 109.5 . .
H93A C93 H93B 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C91 C94 H94A 109.5 . .
C91 C94 H94B 109.5 . .
C91 C94 H94C 109.5 . .
H94A C94 H94B 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C88 C95 C97 115.4(4) . .
C96 C95 C88 111.0(5) . .
C96 C95 C97 106.3(5) . .
C98 C95 C88 104.1(5) . .
C98 C95 C96 108.6(5) . .
C98 C95 C97 111.4(5) . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96B 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C95 C97 H97A 109.5 . .
C95 C97 H97B 109.5 . .
C95 C97 H97C 109.5 . .
H97A C97 H97B 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C95 C98 H98A 109.5 . .
C95 C98 H98B 109.5 . .
C95 C98 H98C 109.5 . .
H98A C98 H98B 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
O12 C99 K3 48.1(2) . .
C100 C99 O12 118.3(5) . .
C100 C99 C104 115.6(5) . .
C100 C99 K3 111.2(3) . .
C104 C99 O12 126.1(5) . .
C104 C99 K3 111.2(3) . .
C99 C100 C70 110.1(5) . .
C99 C100 C101 119.2(5) . .
C101 C100 C70 130.6(5) . .
C100 C101 H101 116.2 . .
C102 C101 C100 127.6(5) . .
C102 C101 H101 116.2 . .
C101 C102 C109 123.6(5) . .
C103 C102 C101 110.8(5) . .
C103 C102 C109 125.5(5) . .
C102 C103 H103 117.5 . .
C102 C103 C104 125.1(5) . .
C104 C103 H103 117.5 . .
C99 C104 C103 121.6(5) . .
C99 C104 C105 116.0(5) . .
C103 C104 C105 122.4(5) . .
C104 C105 C106 113.9(5) . .
C104 C105 C107 108.7(4) . .
C104 C105 C108 106.8(5) . .
C107 C105 C106 106.5(5) . .
C107 C105 C108 110.3(5) . .
C108 C105 C106 110.6(5) . .
C105 C106 H10A 109.5 . .
C105 C106 H10B 109.5 . .
C105 C106 H10C 109.5 . .
H10A C106 H10B 109.5 . .
H10A C106 H10C 109.5 . .
H10B C106 H10C 109.5 . .
C105 C107 H10D 109.5 . .
C105 C107 H10E 109.5 . .
C105 C107 H10F 109.5 . .
H10D C107 H10E 109.5 . .
H10D C107 H10F 109.5 . .
H10E C107 H10F 109.5 . .
C105 C108 H10G 109.5 . .
C105 C108 H10H 109.5 . .
C105 C108 H10I 109.5 . .
H10G C108 H10H 109.5 . .
H10G C108 H10I 109.5 . .
H10H C108 H10I 109.5 . .
C110 C109 C102 112.1(5) . .
C111 C109 C102 108.1(5) . .
C111 C109 C110 110.5(5) . .
C111 C109 C112 105.1(5) . .
C112 C109 C102 116.7(5) . .
C112 C109 C110 104.1(5) . .
C109 C110 H11A 109.5 . .
C109 C110 H11B 109.5 . .
C109 C110 H11C 109.5 . .
H11A C110 H11B 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C109 C111 H11D 109.5 . .
C109 C111 H11E 109.5 . .
C109 C111 H11F 109.5 . .
H11D C111 H11E 109.5 . .
H11D C111 H11F 109.5 . .
H11E C111 H11F 109.5 . .
C109 C112 H11G 109.5 . .
C109 C112 H11H 109.5 . .
C109 C112 H11I 109.5 . .
H11G C112 H11H 109.5 . .
H11G C112 H11I 109.5 . .
H11H C112 H11I 109.5 . .
Ti2 C113 K4 150.9(2) . .
Ti2 C113 H113 106(3) . .
C114 C113 Ti2 68.4(3) . .
C114 C113 C118 123.8(5) . .
C114 C113 K4 84.0(3) . .
C114 C113 H113 116(3) . .
C118 C113 Ti2 116.9(4) . .
C118 C113 K4 70.9(3) . .
C118 C113 H113 115(3) . .
K4 C113 H113 94(3) . .
Ti2 C114 K4 145.6(3) . .
Ti2 C114 H114 102(3) . .
C113 C114 Ti2 76.1(3) . .
C113 C114 K4 70.7(3) . .
C113 C114 H114 124(3) . .
C115 C114 Ti2 97.1(4) . .
C115 C114 C113 113.4(6) . .
C115 C114 K4 88.0(4) . .
C115 C114 H114 122(3) . .
K4 C114 H114 104(3) . .
C114 C115 C116 123.3(6) . .
C114 C115 H115 108(3) . .
C116 C115 H115 128(3) . .
C115 C116 C117 124.0(6) . .
C115 C116 K3 107.4(4) . .
C115 C116 H116 118(4) . .
C117 C116 K3 85.2(4) . .
C117 C116 H116 117(4) . .
K3 C116 H116 80(4) . .
C116 C117 K4 89.0(4) . .
C118 C117 C116 115.3(6) . .
C118 C117 C119 118.3(6) . .
C118 C117 K4 63.2(3) . .
C119 C117 C116 126.5(6) . .
C119 C117 K4 113.1(4) . .
C113 C118 K4 81.4(3) . .
C117 C118 C113 117.2(6) . .
C117 C118 K4 92.3(3) . .
C120 C118 C113 127.4(5) . .
C120 C118 C117 115.4(5) . .
C120 C118 K4 95.8(3) . .
C117 C119 H119 116.8 . .
C117 C119 C122 126.4(6) . .
C122 C119 H119 116.8 . .
C118 C120 H120 117.2 . .
C118 C120 C121 125.5(5) . .
C121 C120 H120 117.2 . .
C122 C121 C120 118.4(6) . .
C122 C121 C126 115.9(6) . .
C126 C121 C120 125.7(6) . .
C119 C122 C123 126.5(6) . .
C121 C122 C119 115.7(6) . .
C121 C122 C123 117.7(6) . .
C122 C123 H123 118.0 . .
C124 C123 C122 124.0(6) . .
C124 C123 H123 118.0 . .
C123 C124 H124 121.0 . .
C125 C124 C123 118.0(6) . .
C125 C124 H124 121.0 . .
C124 C125 H125 120.7 . .
C124 C125 C126 118.7(7) . .
C126 C125 H125 120.7 . .
C121 C126 H126 117.2 . .
C125 C126 C121 125.6(6) . .
C125 C126 H126 117.2 . .
Ti2 K3 C90 74.57(9) . .
Ti2 K3 C99 50.60(9) . .
O11 K3 Ti2 35.20(8) . .
O11 K3 O12 67.75(11) . .
O11 K3 C85 27.42(12) . .
O11 K3 C90 43.37(12) . .
O11 K3 C99 77.33(12) . .
O11 K3 C116 75.50(14) . .
O11 K3 O13 151.37(19) . .
O11 K3 O14 119.88(14) . .
O12 K3 Ti2 34.22(8) . .
O12 K3 C85 74.90(13) . .
O12 K3 C90 98.56(12) . .
O12 K3 C99 22.88(11) . .
O12 K3 C116 67.01(15) . .
O12 K3 O14 105.01(14) . .
C85 K3 Ti2 51.97(10) . .
C85 K3 C90 23.87(13) . .
C85 K3 C99 73.44(14) . .
C85 K3 C116 102.60(16) . .
C90 K3 C99 94.03(13) . .
C116 K3 Ti2 59.24(12) . .
C116 K3 C90 115.58(16) . .
C116 K3 C99 89.26(16) . .
O13 K3 Ti2 169.56(15) . .
O13 K3 O12 140.87(18) . .
O13 K3 C85 138.17(18) . .
O13 K3 C90 115.11(18) . .
O13 K3 C99 129.09(18) . .
O13 K3 C116 111.25(18) . .
O13 K3 O14 62.37(15) . .
O14 K3 Ti2 124.80(11) . .
O14 K3 C85 92.55(15) . .
O14 K3 C90 83.43(15) . .
O14 K3 C99 82.23(14) . .
O14 K3 C116 159.78(17) . .
H12A C127 H12B 109.5 . .
H12A C127 H12C 109.5 . .
H12B C127 H12C 109.5 . .
O13 C127 H12A 109.5 . .
O13 C127 H12B 109.5 . .
O13 C127 H12C 109.5 . .
C127 O13 K3 118.0(5) . .
C128 O13 K3 116.7(4) . .
C128 O13 C127 114.3(6) . .
O13 C128 H12D 108.9 . .
O13 C128 H12E 108.9 . .
O13 C128 C129 113.4(6) . .
H12D C128 H12E 107.7 . .
C129 C128 H12D 108.9 . .
C129 C128 H12E 108.9 . .
C128 C129 H12F 109.8 . .
C128 C129 H12G 109.8 . .
H12F C129 H12G 108.3 . .
O14 C129 C128 109.2(6) . .
O14 C129 H12F 109.8 . .
O14 C129 H12G 109.8 . .
C129 O14 K3 116.0(4) . .
C129 O14 C130 113.0(6) . .
C130 O14 K3 120.8(4) . .
O14 C130 H13A 109.5 . .
O14 C130 H13B 109.5 . .
O14 C130 H13C 109.5 . .
H13A C130 H13B 109.5 . .
H13A C130 H13C 109.5 . .
H13B C130 H13C 109.5 . .
C113 K4 C114 25.32(15) . .
C113 K4 C117 44.24(15) . .
C114 K4 C117 52.28(15) . .
C118 K4 C113 27.76(15) . .
C118 K4 C114 47.57(15) . .
C118 K4 C117 24.56(14) . .
O15 K4 C113 85.18(16) . .
O15 K4 C114 83.35(17) . .
O15 K4 C117 129.40(16) . .
O15 K4 C118 108.20(16) . .
O15 K4 O16 60.05(15) . .
O15 K4 O18 135.35(16) . .
O16 K4 C113 144.34(15) . .
O16 K4 C114 139.87(16) . .
O16 K4 C117 167.68(17) . .
O16 K4 C118 155.23(16) . .
O16 K4 O18 81.22(15) . .
O17 K4 C113 115.14(16) . .
O17 K4 C114 99.85(16) . .
O17 K4 C117 79.78(15) . .
O17 K4 C118 104.34(15) . .
O17 K4 O15 137.67(19) . .
O17 K4 O16 97.33(14) . .
O17 K4 O18 63.13(14) . .
O18 K4 C113 125.62(14) . .
O18 K4 C114 138.78(15) . .
O18 K4 C117 86.84(14) . .
O18 K4 C118 97.87(14) . .
H13D C131 H13E 109.5 . .
H13D C131 H13F 109.5 . .
H13E C131 H13F 109.5 . .
O15 C131 H13D 109.5 . .
O15 C131 H13E 109.5 . .
O15 C131 H13F 109.5 . .
C131 O15 K4 124.9(5) . .
C132 O15 K4 118.8(4) . .
C132 O15 C131 115.6(6) . .
O15 C132 H13G 107.6 . .
O15 C132 H13H 107.6 . .
O15 C132 C133 119.0(7) . .
H13G C132 H13H 107.0 . .
C133 C132 H13G 107.6 . .
C133 C132 H13H 107.6 . .
C132 C133 H13I 108.5 . .
C132 C133 H13J 108.5 . .
H13I C133 H13J 107.5 . .
O16 C133 C132 115.2(6) . .
O16 C133 H13I 108.5 . .
O16 C133 H13J 108.5 . .
C133 O16 K4 119.6(4) . .
C133 O16 C134 115.7(6) . .
C134 O16 K4 120.2(4) . .
O16 C134 H13K 109.5 . .
O16 C134 H13L 109.5 . .
O16 C134 H13M 109.5 . .
H13K C134 H13L 109.5 . .
H13K C134 H13M 109.5 . .
H13L C134 H13M 109.5 . .
H13N C135 H13O 109.5 . .
H13N C135 H13P 109.5 . .
H13O C135 H13P 109.5 . .
O17 C135 H13N 109.5 . .
O17 C135 H13O 109.5 . .
O17 C135 H13P 109.5 . .
C135 O17 K4 116.2(4) . .
C135 O17 C136 117.5(5) . .
C136 O17 K4 111.7(3) . .
O17 C136 H13Q 108.8 . .
O17 C136 H13R 108.8 . .
H13Q C136 H13R 107.7 . .
C137 C136 O17 113.9(5) . .
C137 C136 H13Q 108.8 . .
C137 C136 H13R 108.8 . .
C136 C137 H13S 110.5 . .
C136 C137 H13T 110.5 . .
H13S C137 H13T 108.7 . .
O18 C137 C136 106.3(5) . .
O18 C137 H13S 110.5 . .
O18 C137 H13T 110.5 . .
C137 O18 K4 113.7(4) . .
C137 O18 C138 108.5(5) . .
C138 O18 K4 126.2(4) . .
O18 C138 H13U 109.5 . .
O18 C138 H13V 109.5 . .
O18 C138 H13W 109.5 . .
H13U C138 H13V 109.5 . .
H13U C138 H13W 109.5 . .
H13V C138 H13W 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.915(3) .
Ti1 O2 1.952(4) .
Ti1 O3 1.996(4) .
Ti1 C1 2.256(5) .
Ti1 C44 2.386(6) .
Ti1 C45 2.263(6) .
Ti1 K1 3.4645(15) .
O1 C2 1.384(6) .
O2 C16 1.436(6) .
O2 K1 2.751(4) .
O3 C30 1.368(6) .
O3 K1 2.657(4) .
C1 C3 1.492(7) .
C1 C17 1.515(7) .
C1 C31 1.503(7) .
C2 C3 1.424(7) .
C2 C7 1.404(7) .
C3 C4 1.401(7) .
C4 H4 0.9500 .
C4 C5 1.391(7) .
C5 C6 1.390(7) .
C5 C12 1.551(8) .
C6 H6 0.9500 .
C6 C7 1.408(8) .
C7 C8 1.558(7) .
C8 C9 1.451(7) .
C8 C10 1.615(8) .
C8 C11 1.539(7) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10J 0.9800 .
C10 H10K 0.9800 .
C10 H10L 0.9800 .
C11 H11J 0.9800 .
C11 H11K 0.9800 .
C11 H11L 0.9800 .
C12 C13 1.484(8) .
C12 C14 1.586(9) .
C12 C15 1.514(8) .
C13 H13X 0.9800 .
C13 H13Y 0.9800 .
C13 H 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 K2 3.440(7) 3_556
C15 H15A 1.01(6) .
C15 H15B 0.87(7) .
C15 H15C 1.15(6) .
C16 C17 1.357(7) .
C16 C21 1.414(7) .
C16 K1 3.492(5) .
C17 C18 1.468(8) .
C18 H18 0.9500 .
C18 C19 1.407(7) .
C19 C20 1.345(8) .
C19 C26 1.612(8) .
C20 H20 0.9500 .
C20 C21 1.475(8) .
C21 C22 1.475(7) .
C22 C23 1.539(7) .
C22 C24 1.596(8) .
C22 C25 1.560(8) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.548(9) .
C26 C28 1.479(8) .
C26 C29 1.462(8) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.475(8) .
C30 C35 1.422(7) .
C30 K1 2.888(5) .
C31 C32 1.416(7) .
C32 H32 0.9500 .
C32 C33 1.368(7) .
C33 C34 1.476(8) .
C33 C40 1.561(7) .
C34 H34 0.9500 .
C34 C35 1.413(7) .
C35 C36 1.632(8) .
C35 K1 3.387(6) .
C36 C37 1.546(8) .
C36 C38 1.472(8) .
C36 C39 1.508(8) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.516(7) .
C40 C42 1.460(8) .
C40 C43 1.605(8) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.431(8) .
C44 C49 1.498(8) .
C44 K2 3.189(6) .
C44 H44 0.91(6) .
C45 C46 1.362(8) .
C45 K2 3.350(6) .
C45 H45 0.96(6) .
C46 C47 1.389(9) .
C46 K2 3.520(6) .
C46 H46 0.90(6) .
C47 C48 1.434(9) .
C47 K1 3.495(7) .
C47 H47 0.77(7) .
C48 C49 1.408(7) .
C48 C51 1.421(8) .
C48 K2 3.357(6) .
C49 C50 1.394(8) .
C49 K2 3.033(5) .
C50 H50 0.9500 .
C50 C52 1.452(8) .
C51 H51 0.9500 .
C51 C53 1.424(9) .
C52 C53 1.377(8) .
C52 C57 1.411(9) .
C53 C54 1.445(8) .
C54 H54 0.9500 .
C54 C55 1.372(10) .
C55 H55 0.9500 .
C55 C56 1.356(10) .
C56 H56 0.9500 .
C56 C57 1.420(9) .
C57 H57 0.9500 .
K1 O4 2.677(5) .
K1 O5 2.816(6) .
C58 H58J 0.9800 .
C58 H58K 0.9800 .
C58 H58L 0.9800 .
C58 O4 1.465(11) .
O4 C59 1.407(10) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59 C60 1.507(12) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C60 O5 1.300(9) .
O5 C61 1.464(9) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
K2 C15 3.440(7) 3_456
K2 O6 2.788(4) .
K2 O7 2.865(4) .
K2 O8 2.858(4) .
K2 O9 2.579(4) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C62 O6 1.427(7) .
O6 C63 1.410(6) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C63 C64 1.462(8) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C64 O7 1.474(7) .
O7 C65 1.424(7) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C66 O8 1.413(8) .
O8 C67 1.375(7) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C67 C68 1.460(10) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C68 O9 1.483(8) .
O9 C69 1.407(8) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
Ti2 O10 1.910(4) .
Ti2 O11 1.988(4) .
Ti2 O12 1.935(4) .
Ti2 C70 2.275(5) .
Ti2 C113 2.394(6) .
Ti2 C114 2.292(6) .
Ti2 K3 3.4374(16) .
O10 C71 1.370(6) .
O11 C85 1.367(6) .
O11 K3 2.645(4) .
O12 C99 1.441(7) .
O12 K3 2.757(4) .
C70 C72 1.505(7) .
C70 C86 1.511(7) .
C70 C100 1.522(7) .
C71 C72 1.429(7) .
C71 C76 1.400(7) .
C72 C73 1.386(7) .
C73 H73 0.9500 .
C73 C74 1.406(7) .
C74 C75 1.399(7) .
C74 C81 1.530(8) .
C75 H75 0.9500 .
C75 C76 1.420(8) .
C76 C77 1.550(7) .
C77 C78 1.612(9) .
C77 C79 1.458(8) .
C77 C80 1.529(8) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C82 1.564(9) .
C81 C83 1.532(9) .
C81 C84 1.494(9) .
C81 C582 1.543(15) .
C81 C583 1.515(15) .
C81 C584 1.542(16) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C582 H58A 0.9800 .
C582 H58B 0.9800 .
C582 H58C 0.9800 .
C583 H58D 0.9800 .
C583 H58E 0.9800 .
C583 H58F 0.9800 .
C584 H58G 0.9800 .
C584 H58H 0.9800 .
C584 H58I 0.9800 .
C85 C86 1.471(8) .
C85 C90 1.413(7) .
C85 K3 2.969(5) .
C86 C87 1.405(7) .
C87 H87 0.9500 .
C87 C88 1.374(7) .
C88 C89 1.475(8) .
C88 C95 1.547(7) .
C89 H89 0.9500 .
C89 C90 1.411(8) .
C90 C91 1.630(8) .
C90 K3 3.460(6) .
C91 C92 1.545(9) .
C91 C93 1.483(8) .
C91 C94 1.514(8) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 C96 1.521(8) .
C95 C97 1.593(8) .
C95 C98 1.472(8) .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 C100 1.363(7) .
C99 C104 1.400(8) .
C99 K3 3.504(6) .
C100 C101 1.464(8) .
C101 H101 0.9500 .
C101 C102 1.392(7) .
C102 C103 1.337(7) .
C102 C109 1.605(8) .
C103 H103 0.9500 .
C103 C104 1.476(8) .
C104 C105 1.477(8) .
C105 C106 1.582(8) .
C105 C107 1.542(8) .
C105 C108 1.564(8) .
C106 H10A 0.9800 .
C106 H10B 0.9800 .
C106 H10C 0.9800 .
C107 H10D 0.9800 .
C107 H10E 0.9800 .
C107 H10F 0.9800 .
C108 H10G 0.9800 .
C108 H10H 0.9800 .
C108 H10I 0.9800 .
C109 C110 1.550(9) .
C109 C111 1.489(8) .
C109 C112 1.518(8) .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C111 H11D 0.9800 .
C111 H11E 0.9800 .
C111 H11F 0.9800 .
C112 H11G 0.9800 .
C112 H11H 0.9800 .
C112 H11I 0.9800 .
C113 C114 1.432(8) .
C113 C118 1.488(8) .
C113 K4 3.159(6) .
C113 H113 0.89(5) .
C114 C115 1.359(9) .
C114 K4 3.329(6) .
C114 H114 1.01(5) .
C115 C116 1.401(10) .
C115 H115 0.99(6) .
C116 C117 1.433(9) .
C116 K3 3.407(7) .
C116 H116 1.03(6) .
C117 C118 1.406(8) .
C117 C119 1.410(9) .
C117 K4 3.380(6) .
C118 C120 1.404(8) .
C118 K4 3.019(5) .
C119 H119 0.9500 .
C119 C122 1.417(9) .
C120 H120 0.9500 .
C120 C121 1.448(8) .
C121 C122 1.377(8) .
C121 C126 1.420(9) .
C122 C123 1.454(9) .
C123 H123 0.9500 .
C123 C124 1.387(10) .
C124 H124 0.9500 .
C124 C125 1.354(10) .
C125 H125 0.9500 .
C125 C126 1.395(9) .
C126 H126 0.9500 .
K3 O13 2.672(5) .
K3 O14 2.795(5) .
C127 H12A 0.9800 .
C127 H12B 0.9800 .
C127 H12C 0.9800 .
C127 O13 1.493(11) .
O13 C128 1.425(8) .
C128 H12D 0.9900 .
C128 H12E 0.9900 .
C128 C129 1.562(10) .
C129 H12F 0.9900 .
C129 H12G 0.9900 .
C129 O14 1.350(8) .
O14 C130 1.476(9) .
C130 H13A 0.9800 .
C130 H13B 0.9800 .
C130 H13C 0.9800 .
K4 O15 2.740(5) .
K4 O16 2.797(5) .
K4 O17 2.572(4) .
K4 O18 2.842(5) .
C131 H13D 0.9800 .
C131 H13E 0.9800 .
C131 H13F 0.9800 .
C131 O15 1.364(10) .
O15 C132 1.365(8) .
C132 H13G 0.9900 .
C132 H13H 0.9900 .
C132 C133 1.445(10) .
C133 H13I 0.9900 .
C133 H13J 0.9900 .
C133 O16 1.360(8) .
O16 C134 1.472(9) .
C134 H13K 0.9800 .
C134 H13L 0.9800 .
C134 H13M 0.9800 .
C135 H13N 0.9800 .
C135 H13O 0.9800 .
C135 H13P 0.9800 .
C135 O17 1.410(8) .
O17 C136 1.481(8) .
C136 H13Q 0.9900 .
C136 H13R 0.9900 .
C136 C137 1.479(9) .
C137 H13S 0.9900 .
C137 H13T 0.9900 .
C137 O18 1.364(7) .
O18 C138 1.410(8) .
C138 H13U 0.9800 .
C138 H13V 0.9800 .
C138 H13W 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Ti1 O1 C2 C3 -0.1(6) .
Ti1 O1 C2 C7 178.6(4) .
Ti1 O2 C16 C17 -13.4(6) .
Ti1 O2 C16 C21 166.0(4) .
Ti1 O2 C16 K1 -106.4(3) .
Ti1 O3 C30 C31 -0.3(6) .
Ti1 O3 C30 C35 179.8(4) .
Ti1 O3 C30 K1 93.6(2) .
Ti1 C1 C3 C2 9.8(5) .
Ti1 C1 C3 C4 -171.4(4) .
Ti1 C1 C17 C16 17.0(5) .
Ti1 C1 C17 C18 -165.9(4) .
Ti1 C1 C31 C30 4.2(5) .
Ti1 C1 C31 C32 -175.6(4) .
Ti1 C44 C45 C46 -94.7(5) .
Ti1 C44 C45 K2 -170.76(19) .
Ti1 C44 C49 C48 61.7(6) .
Ti1 C44 C49 C50 -118.1(6) .
Ti1 C44 C49 K2 148.2(3) .
Ti1 C45 C46 C47 -80.7(6) .
Ti1 C45 C46 K2 -146.8(3) .
O1 C2 C3 C1 -7.3(7) .
O1 C2 C3 C4 173.8(4) .
O1 C2 C7 C6 -176.7(5) .
O1 C2 C7 C8 1.5(8) .
O2 C16 C17 C1 -4.5(6) .
O2 C16 C17 C18 178.2(4) .
O2 C16 C21 C20 179.6(4) .
O2 C16 C21 C22 -0.4(7) .
O3 C30 C31 C1 -3.1(7) .
O3 C30 C31 C32 176.7(4) .
O3 C30 C35 C34 -177.9(4) .
O3 C30 C35 C36 5.1(7) .
O3 C30 C35 K1 -67.4(4) .
C1 C3 C4 C5 -175.0(5) .
C1 C17 C18 C19 -173.3(5) .
C1 C31 C32 C33 -178.0(5) .
C2 C3 C4 C5 3.8(8) .
C2 C7 C8 C9 56.9(7) .
C2 C7 C8 C10 -61.9(6) .
C2 C7 C8 C11 173.2(5) .
C3 C1 C17 C16 134.5(4) .
C3 C1 C17 C18 -48.4(7) .
C3 C1 C31 C30 -112.4(5) .
C3 C1 C31 C32 67.8(6) .
C3 C2 C7 C6 1.9(7) .
C3 C2 C7 C8 -179.9(5) .
C3 C4 C5 C6 0.3(8) .
C3 C4 C5 C12 179.2(5) .
C4 C5 C6 C7 -3.6(8) .
C4 C5 C12 C13 67.9(6) .
C4 C5 C12 C14 -50.3(7) .
C4 C5 C12 C15 -169.6(6) .
C5 C6 C7 C2 2.4(8) .
C5 C6 C7 C8 -175.8(5) .
C5 C12 C15 K2 -161.6(16) 3_556
C6 C5 C12 C13 -113.3(6) .
C6 C5 C12 C14 128.6(6) .
C6 C5 C12 C15 9.3(9) .
C6 C7 C8 C9 -125.0(6) .
C6 C7 C8 C10 116.2(5) .
C6 C7 C8 C11 -8.7(7) .
C7 C2 C3 C1 174.0(5) .
C7 C2 C3 C4 -4.9(8) .
C12 C5 C6 C7 177.6(5) .
C13 C12 C15 K2 -44(2) 3_556
C14 C12 C15 K2 73(2) 3_556
C16 C17 C18 C19 3.5(8) .
C16 C21 C22 C23 -64.3(6) .
C16 C21 C22 C24 53.3(6) .
C16 C21 C22 C25 175.9(5) .
C17 C1 C3 C2 -110.8(5) .
C17 C1 C3 C4 68.0(6) .
C17 C1 C31 C30 122.6(5) .
C17 C1 C31 C32 -57.2(6) .
C17 C16 C21 C20 -0.9(7) .
C17 C16 C21 C22 179.0(5) .
C17 C18 C19 C20 -2.7(8) .
C17 C18 C19 C26 175.8(5) .
C18 C19 C20 C21 0.2(8) .
C18 C19 C26 C27 62.4(7) .
C18 C19 C26 C28 -179.1(6) .
C18 C19 C26 C29 -58.6(7) .
C19 C20 C21 C16 1.6(8) .
C19 C20 C21 C22 -178.3(5) .
C20 C19 C26 C27 -119.3(6) .
C20 C19 C26 C28 -0.8(9) .
C20 C19 C26 C29 119.7(6) .
C20 C21 C22 C23 115.6(6) .
C20 C21 C22 C24 -126.7(5) .
C20 C21 C22 C25 -4.1(7) .
C21 C16 C17 C1 176.0(4) .
C21 C16 C17 C18 -1.3(7) .
C26 C19 C20 C21 -178.3(5) .
C30 C31 C32 C33 2.3(7) .
C30 C35 C36 C37 56.6(7) .
C30 C35 C36 C38 -62.4(7) .
C30 C35 C36 C39 178.9(5) .
C31 C1 C3 C2 124.1(5) .
C31 C1 C3 C4 -57.1(7) .
C31 C1 C17 C16 -95.7(5) .
C31 C1 C17 C18 81.4(6) .
C31 C30 C35 C34 2.2(7) .
C31 C30 C35 C36 -174.8(5) .
C31 C30 C35 K1 112.7(5) .
C31 C32 C33 C34 -0.3(7) .
C31 C32 C33 C40 178.6(5) .
C32 C33 C34 C35 -0.7(8) .
C32 C33 C40 C41 114.2(6) .
C32 C33 C40 C42 -128.8(5) .
C32 C33 C40 C43 -7.4(7) .
C33 C34 C35 C30 -0.3(8) .
C33 C34 C35 C36 176.7(5) .
C33 C34 C35 K1 -64.7(6) .
C34 C33 C40 C41 -66.9(7) .
C34 C33 C40 C42 50.1(7) .
C34 C33 C40 C43 171.5(5) .
C34 C35 C36 C37 -120.0(6) .
C34 C35 C36 C38 120.9(6) .
C34 C35 C36 C39 2.3(8) .
C35 C30 C31 C1 176.8(5) .
C35 C30 C31 C32 -3.4(8) .
C40 C33 C34 C35 -179.6(5) .
C44 C45 C46 C47 -0.9(9) .
C44 C45 C46 K2 -67.1(4) .
C44 C49 C50 C52 174.8(5) .
C45 C44 C49 C48 -18.4(8) .
C45 C44 C49 C50 161.8(6) .
C45 C44 C49 K2 68.0(5) .
C45 C46 C47 C48 -9.5(10) .
C45 C46 C47 K1 86.1(6) .
C46 C47 C48 C49 5.5(9) .
C46 C47 C48 C51 -171.1(6) .
C46 C47 C48 K2 -54.8(6) .
C47 C48 C49 C44 7.5(7) .
C47 C48 C49 C50 -172.7(5) .
C47 C48 C49 K2 -73.7(5) .
C47 C48 C51 C53 175.1(6) .
C48 C49 C50 C52 -5.0(8) .
C48 C51 C53 C52 -1.2(9) .
C48 C51 C53 C54 179.9(6) .
C49 C44 C45 Ti1 109.3(5) .
C49 C44 C45 C46 14.6(8) .
C49 C44 C45 K2 -61.5(5) .
C49 C48 C51 C53 -1.4(9) .
C49 C50 C52 C53 2.5(9) .
C49 C50 C52 C57 -177.8(6) .
C50 C52 C53 C51 0.7(8) .
C50 C52 C53 C54 179.7(5) .
C50 C52 C57 C56 -179.1(6) .
C51 C48 C49 C44 -175.6(5) .
C51 C48 C49 C50 4.2(7) .
C51 C48 C49 K2 103.2(5) .
C51 C53 C54 C55 177.9(6) .
C52 C53 C54 C55 -1.0(10) .
C53 C52 C57 C56 0.6(9) .
C53 C54 C55 C56 1.3(10) .
C54 C55 C56 C57 -0.7(10) .
C55 C56 C57 C52 -0.2(10) .
C57 C52 C53 C51 -179.0(5) .
C57 C52 C53 C54 0.0(8) .
K1 O2 C16 C17 93.0(4) .
K1 O2 C16 C21 -87.6(5) .
K1 O3 C30 C31 -93.9(4) .
K1 O3 C30 C35 86.2(4) .
K1 C16 C17 C1 48.1(4) .
K1 C16 C17 C18 -129.3(4) .
K1 C16 C21 C20 126.1(4) .
K1 C16 C21 C22 -54.0(5) .
K1 C30 C31 C1 -74.2(4) .
K1 C30 C31 C32 105.6(5) .
K1 C30 C35 C34 -110.4(4) .
K1 C30 C35 C36 72.5(5) .
K1 C35 C36 C37 110.6(4) .
K1 C35 C36 C38 -8.4(5) .
K1 C35 C36 C39 -127.1(5) .
K1 C47 C48 C49 -100.1(4) .
K1 C47 C48 C51 83.3(6) .
K1 C47 C48 K2 -160.35(15) .
K1 O4 C59 C60 25.9(13) .
C58 O4 C59 C60 -176.1(10) .
O4 C59 C60 O5 -29.7(16) .
C59 C60 O5 K1 17.5(13) .
C59 C60 O5 C61 -172.3(9) .
K2 C44 C45 Ti1 170.76(19) .
K2 C44 C45 C46 76.1(5) .
K2 C44 C49 C48 -86.4(4) .
K2 C44 C49 C50 93.8(6) .
K2 C45 C46 C47 66.1(6) .
K2 C46 C47 C48 51.9(6) .
K2 C46 C47 K1 147.5(2) .
K2 C48 C49 C44 81.2(4) .
K2 C48 C49 C50 -99.0(5) .
K2 C48 C51 C53 71.0(6) .
K2 C49 C50 C52 -99.4(6) .
K2 O6 C63 C64 28.4(6) .
K2 O8 C67 C68 40.7(6) .
C62 O6 C63 C64 -172.3(5) .
O6 C63 C64 O7 -59.3(7) .
C63 C64 O7 K2 57.8(5) .
C63 C64 O7 C65 -168.1(5) .
C66 O8 C67 C68 -175.7(6) .
O8 C67 C68 O9 -62.9(7) .
C67 C68 O9 K2 52.5(6) .
C67 C68 O9 C69 -155.9(6) .
Ti2 O10 C71 C72 0.2(6) .
Ti2 O10 C71 C76 -178.2(4) .
Ti2 O11 C85 C86 -0.3(6) .
Ti2 O11 C85 C90 -179.7(4) .
Ti2 O11 C85 K3 -95.0(2) .
Ti2 O12 C99 C100 12.0(6) .
Ti2 O12 C99 C104 -167.1(4) .
Ti2 O12 C99 K3 105.9(3) .
Ti2 C70 C72 C71 -7.5(5) .
Ti2 C70 C72 C73 172.0(4) .
Ti2 C70 C86 C85 -2.5(5) .
Ti2 C70 C86 C87 176.8(4) .
Ti2 C70 C100 C99 -13.3(5) .
Ti2 C70 C100 C101 170.3(4) .
Ti2 C113 C114 C115 91.9(5) .
Ti2 C113 C114 K4 170.83(19) .
Ti2 C113 C118 C117 -61.4(6) .
Ti2 C113 C118 C120 119.8(5) .
Ti2 C113 C118 K4 -149.5(3) .
Ti2 C114 C115 C116 80.0(7) .
O10 C71 C72 C70 5.6(7) .
O10 C71 C72 C73 -173.9(5) .
O10 C71 C76 C75 175.1(4) .
O10 C71 C76 C77 -2.7(8) .
O11 C85 C86 C70 2.1(7) .
O11 C85 C86 C87 -177.1(5) .
O11 C85 C90 C89 177.4(4) .
O11 C85 C90 C91 -5.9(8) .
O11 C85 C90 K3 63.6(4) .
O12 C99 C100 C70 2.9(6) .
O12 C99 C100 C101 179.7(4) .
O12 C99 C104 C103 -178.0(4) .
O12 C99 C104 C105 3.0(7) .
C70 C72 C73 C74 177.6(5) .
C70 C86 C87 C88 179.2(4) .
C70 C100 C101 C102 173.9(5) .
C71 C72 C73 C74 -2.9(8) .
C71 C76 C77 C78 61.3(7) .
C71 C76 C77 C79 -56.4(7) .
C71 C76 C77 C80 -174.1(5) .
C72 C70 C86 C85 115.2(5) .
C72 C70 C86 C87 -65.5(6) .
C72 C70 C100 C99 -131.7(4) .
C72 C70 C100 C101 51.9(7) .
C72 C71 C76 C75 -3.2(7) .
C72 C71 C76 C77 179.0(5) .
C72 C73 C74 C75 0.4(8) .
C72 C73 C74 C81 179.8(5) .
C73 C74 C75 C76 0.7(8) .
C73 C74 C81 C82 64.7(8) .
C73 C74 C81 C83 -177.0(7) .
C73 C74 C81 C84 -57.1(8) .
C73 C74 C81 C582 -14.3(12) .
C73 C74 C81 C583 108.5(13) .
C73 C74 C81 C584 -130.9(12) .
C74 C75 C76 C71 0.7(8) .
C74 C75 C76 C77 178.5(5) .
C75 C74 C81 C82 -116.0(7) .
C75 C74 C81 C83 2.3(9) .
C75 C74 C81 C84 122.2(7) .
C75 C74 C81 C582 165.0(12) .
C75 C74 C81 C583 -72.2(13) .
C75 C74 C81 C584 48.4(13) .
C75 C76 C77 C78 -116.4(6) .
C75 C76 C77 C79 126.0(6) .
C75 C76 C77 C80 8.2(7) .
C76 C71 C72 C70 -176.1(5) .
C76 C71 C72 C73 4.4(8) .
C81 C74 C75 C76 -178.6(5) .
C85 C86 C87 C88 -1.6(7) .
C85 C90 C91 C92 -57.0(7) .
C85 C90 C91 C93 63.5(7) .
C85 C90 C91 C94 -179.4(5) .
C86 C70 C72 C71 -122.6(5) .
C86 C70 C72 C73 56.9(8) .
C86 C70 C100 C99 98.4(5) .
C86 C70 C100 C101 -77.9(6) .
C86 C85 C90 C89 -2.1(7) .
C86 C85 C90 C91 174.7(5) .
C86 C85 C90 K3 -115.8(5) .
C86 C87 C88 C89 0.9(7) .
C86 C87 C88 C95 179.6(4) .
C87 C88 C89 C90 -0.9(8) .
C87 C88 C95 C96 -112.8(6) .
C87 C88 C95 C97 8.2(7) .
C87 C88 C95 C98 130.6(5) .
C88 C89 C90 C85 1.5(8) .
C88 C89 C90 C91 -175.3(5) .
C88 C89 C90 K3 66.8(6) .
C89 C88 C95 C96 65.8(7) .
C89 C88 C95 C97 -173.2(5) .
C89 C88 C95 C98 -50.8(6) .
C89 C90 C91 C92 119.4(6) .
C89 C90 C91 C93 -120.1(6) .
C89 C90 C91 C94 -3.0(8) .
C90 C85 C86 C70 -178.5(5) .
C90 C85 C86 C87 2.3(8) .
C95 C88 C89 C90 -179.5(5) .
C99 C100 C101 C102 -2.1(8) .
C99 C104 C105 C106 -55.7(6) .
C99 C104 C105 C107 62.8(6) .
C99 C104 C105 C108 -178.2(5) .
C100 C70 C72 C71 113.4(5) .
C100 C70 C72 C73 -67.1(7) .
C100 C70 C86 C85 -120.2(5) .
C100 C70 C86 C87 59.1(6) .
C100 C99 C104 C103 2.8(7) .
C100 C99 C104 C105 -176.2(5) .
C100 C101 C102 C103 3.1(8) .
C100 C101 C102 C109 -175.0(5) .
C101 C102 C103 C104 -1.1(8) .
C101 C102 C109 C110 -61.1(7) .
C101 C102 C109 C111 60.9(7) .
C101 C102 C109 C112 179.0(5) .
C102 C103 C104 C99 -1.7(8) .
C102 C103 C104 C105 177.1(5) .
C103 C102 C109 C110 121.1(6) .
C103 C102 C109 C111 -116.9(6) .
C103 C102 C109 C112 1.2(8) .
C103 C104 C105 C106 125.3(5) .
C103 C104 C105 C107 -116.2(6) .
C103 C104 C105 C108 2.9(7) .
C104 C99 C100 C70 -177.9(4) .
C104 C99 C100 C101 -1.1(7) .
C109 C102 C103 C104 176.9(5) .
C113 C114 C115 C116 2.1(9) .
C113 C118 C120 C121 -175.5(5) .
C114 C113 C118 C117 19.6(8) .
C114 C113 C118 C120 -159.3(6) .
C114 C113 C118 K4 -68.6(6) .
C114 C115 C116 C117 10.2(11) .
C114 C115 C116 K3 -85.9(7) .
C115 C116 C117 C118 -7.3(9) .
C115 C116 C117 C119 170.7(6) .
C115 C116 C117 K4 52.3(6) .
C116 C117 C118 C113 -6.6(8) .
C116 C117 C118 C120 172.4(5) .
C116 C117 C118 K4 74.9(5) .
C116 C117 C119 C122 -175.4(6) .
C117 C118 C120 C121 5.7(8) .
C117 C119 C122 C121 1.6(9) .
C117 C119 C122 C123 177.9(6) .
C118 C113 C114 Ti2 -108.7(5) .
C118 C113 C114 C115 -16.8(9) .
C118 C113 C114 K4 62.1(5) .
C118 C117 C119 C122 2.4(9) .
C118 C120 C121 C122 -1.8(8) .
C118 C120 C121 C126 178.5(6) .
C119 C117 C118 C113 175.3(5) .
C119 C117 C118 C120 -5.7(8) .
C119 C117 C118 K4 -103.2(5) .
C119 C122 C123 C124 -176.6(6) .
C120 C121 C122 C119 -1.9(8) .
C120 C121 C122 C123 -178.5(5) .
C120 C121 C126 C125 177.7(6) .
C121 C122 C123 C124 -0.4(9) .
C122 C121 C126 C125 -1.9(9) .
C122 C123 C124 C125 0.2(10) .
C123 C124 C125 C126 -0.8(10) .
C124 C125 C126 C121 1.8(10) .
C126 C121 C122 C119 177.8(5) .
C126 C121 C122 C123 1.1(8) .
K3 O11 C85 C86 94.7(4) .
K3 O11 C85 C90 -84.7(4) .
K3 O12 C99 C100 -93.9(4) .
K3 O12 C99 C104 87.0(5) .
K3 C85 C86 C70 70.5(4) .
K3 C85 C86 C87 -108.7(5) .
K3 C85 C90 C89 113.8(4) .
K3 C85 C90 C91 -69.4(5) .
K3 C90 C91 C92 -109.8(4) .
K3 C90 C91 C93 10.7(5) .
K3 C90 C91 C94 127.8(5) .
K3 C99 C100 C70 -49.8(4) .
K3 C99 C100 C101 127.0(4) .
K3 C99 C104 C103 -125.2(4) .
K3 C99 C104 C105 55.8(5) .
K3 C116 C117 C118 100.5(5) .
K3 C116 C117 C119 -81.6(6) .
K3 C116 C117 K4 160.05(16) .
K3 O13 C128 C129 -38.5(9) .
C127 O13 C128 C129 178.0(8) .
O13 C128 C129 O14 54.7(9) .
C128 C129 O14 K3 -43.0(7) .
C128 C129 O14 C130 171.4(6) .
K4 C113 C114 Ti2 -170.83(19) .
K4 C113 C114 C115 -79.0(5) .
K4 C113 C118 C117 88.1(5) .
K4 C113 C118 C120 -90.7(5) .
K4 C114 C115 C116 -65.8(6) .
K4 C117 C118 C113 -81.5(4) .
K4 C117 C118 C120 97.5(5) .
K4 C117 C119 C122 -68.4(7) .
K4 C118 C120 C121 101.0(5) .
K4 O15 C132 C133 27.3(11) .
K4 O17 C136 C137 -55.5(6) .
C131 O15 C132 C133 -143.0(9) .
O15 C132 C133 O16 -32.6(12) .
C132 C133 O16 K4 21.7(9) .
C132 C133 O16 C134 177.9(7) .
C135 O17 C136 C137 166.6(6) .
O17 C136 C137 O18 64.5(7) .
C136 C137 O18 K4 -39.4(6) .
C136 C137 O18 C138 174.8(5) .
