# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_O3CTiC10H8_222crypt
_database_code_depnum_ccdc_archive 'CCDC 1829604'
_audit_update_record             
;
2018-03-14 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H84 K O5 Ti, C18 H36 K N2 O6'
_chemical_formula_sum            'C79 H120 K2 N2 O11 Ti'
_chemical_formula_weight         1399.86
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.0849(6)
_cell_length_b                   14.9807(4)
_cell_length_c                   47.3336(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.773(2)
_cell_angle_gamma                90
_cell_volume                     15652.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20296
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.2120
_cell_measurement_theta_min      2.6230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95373
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_av_unetI/netI     0.1319
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            65516
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.719
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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    4.00    --  -30.00  45.00   0.00  360
  2  ω   -120.00  60.00   0.50    4.00    --  -30.00  45.00  90.00  360
  3  ω   -120.00  60.00   0.50    4.00    --  -30.00  45.00 180.00  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      0.0085865000
_diffrn_orient_matrix_UB_12      -0.0453241000
_diffrn_orient_matrix_UB_13      -0.0015247000
_diffrn_orient_matrix_UB_21      -0.0015785000
_diffrn_orient_matrix_UB_22      0.0047574000
_diffrn_orient_matrix_UB_23      -0.0149145000
_diffrn_orient_matrix_UB_31      0.0309206000
_diffrn_orient_matrix_UB_32      0.0128534000
_diffrn_orient_matrix_UB_33      0.0001437000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10317
_reflns_number_total             18054
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         18054
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+30.3547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1535
_refine_special_details          ?
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60983(3) 0.82071(4) 0.63576(2) 0.01446(14) Uani 1 1 d . . . . .
O1 O 0.61649(10) 0.74938(14) 0.66938(4) 0.0173(5) Uani 1 1 d . . . . .
O2 O 0.65161(10) 0.79272(14) 0.60030(4) 0.0191(5) Uani 1 1 d . . . . .
O3 O 0.53603(10) 0.87897(14) 0.61848(4) 0.0178(5) Uani 1 1 d . . . . .
C1 C 0.55763(14) 0.70033(19) 0.62206(6) 0.0130(7) Uani 1 1 d . . . . .
C2 C 0.58171(14) 0.6755(2) 0.67282(7) 0.0151(7) Uani 1 1 d . . . . .
C3 C 0.54894(14) 0.6450(2) 0.64876(6) 0.0150(7) Uani 1 1 d . . . . .
C4 C 0.51070(14) 0.5719(2) 0.65180(7) 0.0164(7) Uani 1 1 d . . . . .
H4 H 0.4874 0.5529 0.6362 0.020 Uiso 1 1 calc R . . . .
C5 C 0.50594(14) 0.5261(2) 0.67727(7) 0.0159(7) Uani 1 1 d . . . . .
C6 C 0.53983(14) 0.5581(2) 0.70042(7) 0.0170(7) Uani 1 1 d . . . . .
H6 H 0.5368 0.5286 0.7176 0.020 Uiso 1 1 calc R . . . .
C7 C 0.57813(14) 0.6322(2) 0.69918(6) 0.0145(7) Uani 1 1 d . . . . .
C8 C 0.61354(14) 0.6666(2) 0.72521(6) 0.0175(7) Uani 1 1 d . . . . .
C9 C 0.59521(16) 0.7637(2) 0.73162(7) 0.0243(8) Uani 1 1 d . . . . .
H9A H 0.6022 0.8004 0.7154 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.6190 0.7854 0.7475 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.5530 0.7657 0.7359 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.68220(14) 0.6626(2) 0.72039(7) 0.0244(8) Uani 1 1 d . . . . .
H10A H 0.6937 0.6021 0.7166 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.7039 0.6835 0.7370 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.6917 0.6996 0.7046 0.037 Uiso 1 1 calc GR . . . .
C11 C 0.60179(15) 0.6114(2) 0.75200(7) 0.0231(8) Uani 1 1 d . . . . .
H11A H 0.5593 0.6126 0.7558 0.035 Uiso 1 1 calc GR . . . .
H11B H 0.6243 0.6364 0.7678 0.035 Uiso 1 1 calc GR . . . .
H11C H 0.6144 0.5508 0.7491 0.035 Uiso 1 1 calc GR . . . .
C12 C 0.46182(15) 0.4466(2) 0.67891(7) 0.0206(8) Uani 1 1 d . . . . .
C13 C 0.39620(15) 0.4802(2) 0.67494(7) 0.0253(8) Uani 1 1 d . . . . .
H13A H 0.3871 0.5205 0.6900 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.3689 0.4304 0.6752 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.3917 0.5107 0.6572 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.47501(17) 0.3797(2) 0.65524(8) 0.0312(9) Uani 1 1 d . . . . .
H14A H 0.4696 0.4084 0.6372 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.4476 0.3300 0.6563 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.5160 0.3587 0.6574 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.46776(17) 0.3972(2) 0.70720(7) 0.0292(9) Uani 1 1 d . . . . .
H15A H 0.5085 0.3758 0.7099 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.4403 0.3475 0.7071 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.4582 0.4372 0.7223 0.044 Uiso 1 1 calc GR . . . .
C16 C 0.49006(14) 0.8269(2) 0.60788(6) 0.0167(7) Uani 1 1 d . . . . .
C17 C 0.49918(14) 0.7334(2) 0.60805(6) 0.0137(7) Uani 1 1 d . . . . .
C18 C 0.45524(15) 0.6778(2) 0.59602(6) 0.0179(7) Uani 1 1 d . . . . .
H18 H 0.4628 0.6167 0.5953 0.021 Uiso 1 1 calc R . . . .
C19 C 0.40000(15) 0.7100(2) 0.58491(7) 0.0190(7) Uani 1 1 d . . . . .
C20 C 0.39182(15) 0.8020(2) 0.58571(7) 0.0210(8) Uani 1 1 d . . . . .
H20 H 0.3554 0.8250 0.5785 0.025 Uiso 1 1 calc R . . . .
C21 C 0.43468(15) 0.8621(2) 0.59668(6) 0.0184(7) Uani 1 1 d . . . . .
C22 C 0.42151(15) 0.9629(2) 0.59752(7) 0.0227(8) Uani 1 1 d . . . . .
C23 C 0.42300(17) 0.9949(2) 0.62844(7) 0.0298(9) Uani 1 1 d . . . . .
H23A H 0.3910 0.9665 0.6384 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.4176 1.0585 0.6289 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.4613 0.9798 0.6373 0.045 Uiso 1 1 calc GR . . . .
C24 C 0.46790(17) 1.0163(2) 0.58106(8) 0.0327(9) Uani 1 1 d . . . . .
H24A H 0.5069 1.0117 0.5904 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.4558 1.0778 0.5802 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.4701 0.9928 0.5623 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.35852(17) 0.9859(3) 0.58467(8) 0.0362(10) Uani 1 1 d . . . . .
H25A H 0.3565 0.9683 0.5652 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.3518 1.0490 0.5860 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.3280 0.9547 0.5948 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.35276(15) 0.6452(2) 0.57236(7) 0.0224(8) Uani 1 1 d . . . . .
C27 C 0.3748(2) 0.6086(3) 0.54423(8) 0.0505(13) Uani 1 1 d . . . . .
H27A H 0.3787 0.6567 0.5310 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.3460 0.5660 0.5368 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.4134 0.5801 0.5473 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.34319(17) 0.5663(2) 0.59228(8) 0.0340(9) Uani 1 1 d . . . . .
H28A H 0.3810 0.5358 0.5956 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.3142 0.5258 0.5838 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.3284 0.5877 0.6099 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.29098(17) 0.6896(3) 0.56728(9) 0.0420(11) Uani 1 1 d . . . . .
H29A H 0.2768 0.7127 0.5848 0.063 Uiso 1 1 calc GR . . . .
H29B H 0.2626 0.6464 0.5599 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.2947 0.7375 0.5540 0.063 Uiso 1 1 calc GR . . . .
C30 C 0.64470(15) 0.7082(2) 0.58985(6) 0.0178(7) Uani 1 1 d . . . . .
C31 C 0.59764(14) 0.6557(2) 0.60073(6) 0.0162(7) Uani 1 1 d . . . . .
C32 C 0.59068(15) 0.5686(2) 0.59083(7) 0.0192(7) Uani 1 1 d . . . . .
H32 H 0.5599 0.5335 0.5980 0.023 Uiso 1 1 calc R . . . .
C33 C 0.62786(17) 0.5320(2) 0.57072(7) 0.0242(8) Uani 1 1 d . . . . .
C34 C 0.67423(17) 0.5867(2) 0.56067(7) 0.0259(8) Uani 1 1 d . . . . .
H34 H 0.6996 0.5633 0.5472 0.031 Uiso 1 1 calc R . . . .
C35 C 0.68432(15) 0.6739(2) 0.56977(7) 0.0210(8) Uani 1 1 d . . . . .
C36 C 0.73854(16) 0.7285(2) 0.55949(7) 0.0257(8) Uani 1 1 d . . . . .
C37 C 0.71808(17) 0.8201(2) 0.54742(8) 0.0327(9) Uani 1 1 d . . . . .
H37A H 0.6850 0.8116 0.5340 0.049 Uiso 1 1 calc GR . . . .
H37B H 0.7513 0.8478 0.5382 0.049 Uiso 1 1 calc GR . . . .
H37C H 0.7053 0.8576 0.5625 0.049 Uiso 1 1 calc GR . . . .
C38 C 0.78355(17) 0.7446(3) 0.58429(8) 0.0327(9) Uani 1 1 d . . . . .
H38A H 0.7635 0.7752 0.5992 0.049 Uiso 1 1 calc GR . . . .
H38B H 0.8167 0.7803 0.5780 0.049 Uiso 1 1 calc GR . . . .
H38C H 0.7987 0.6884 0.5912 0.049 Uiso 1 1 calc GR . . . .
C39 C 0.77213(18) 0.6799(3) 0.53588(8) 0.0380(10) Uani 1 1 d . . . . .
H39A H 0.7875 0.6240 0.5429 0.057 Uiso 1 1 calc GR . . . .
H39B H 0.8051 0.7163 0.5299 0.057 Uiso 1 1 calc GR . . . .
H39C H 0.7446 0.6692 0.5201 0.057 Uiso 1 1 calc GR . . . .
C40 C 0.6204(2) 0.4362(2) 0.55921(8) 0.0369(10) Uani 1 1 d . U . . .
C41 C 0.6797(2) 0.3827(3) 0.56482(10) 0.0584(13) Uani 1 1 d . U . . .
H41A H 0.7125 0.4115 0.5555 0.088 Uiso 1 1 calc GR . . . .
H41B H 0.6748 0.3231 0.5576 0.088 Uiso 1 1 calc GR . . . .
H41C H 0.6886 0.3803 0.5848 0.088 Uiso 1 1 calc GR . . . .
C42 C 0.5701(2) 0.3855(3) 0.57318(9) 0.0443(11) Uani 1 1 d . U . . .
H42A H 0.5784 0.3824 0.5932 0.066 Uiso 1 1 calc GR . . . .
H42B H 0.5676 0.3262 0.5655 0.066 Uiso 1 1 calc GR . . . .
H42C H 0.5323 0.4159 0.5697 0.066 Uiso 1 1 calc GR . . . .
C43 C 0.6065(3) 0.4393(3) 0.52758(9) 0.0727(16) Uani 1 1 d . U . . .
H43A H 0.5685 0.4691 0.5241 0.109 Uiso 1 1 calc GR . . . .
H43B H 0.6042 0.3796 0.5203 0.109 Uiso 1 1 calc GR . . . .
H43C H 0.6381 0.4713 0.5184 0.109 Uiso 1 1 calc GR . . . .
C44 C 0.63124(16) 0.9439(2) 0.66043(7) 0.0211(8) Uani 1 1 d . . . . .
C45 C 0.68787(16) 0.9071(2) 0.64985(8) 0.0238(8) Uani 1 1 d . . . . .
C46 C 0.71068(18) 0.9492(2) 0.62553(8) 0.0309(9) Uani 1 1 d . . . . .
C47 C 0.68262(18) 1.0181(3) 0.61173(8) 0.0327(10) Uani 1 1 d . . . . .
C48 C 0.63097(16) 1.0625(2) 0.62365(7) 0.0256(8) Uani 1 1 d . . . . .
C49 C 0.60880(15) 1.0280(2) 0.64960(7) 0.0214(8) Uani 1 1 d . . . . .
C50 C 0.56460(16) 1.0774(2) 0.66308(8) 0.0311(9) Uani 1 1 d . U . . .
H50 H 0.5522 1.0586 0.6807 0.037 Uiso 1 1 calc R . . . .
C51 C 0.53868(18) 1.1526(2) 0.65136(10) 0.0394(10) Uani 1 1 d . U . . .
H51 H 0.5086 1.1828 0.6608 0.047 Uiso 1 1 calc R . . . .
C52 C 0.55713(18) 1.1833(3) 0.62558(9) 0.0411(10) Uani 1 1 d . U . . .
H52 H 0.5387 1.2331 0.6173 0.049 Uiso 1 1 calc R . . . .
C53 C 0.60395(19) 1.1388(2) 0.61202(9) 0.0370(10) Uani 1 1 d . U . . .
H53 H 0.6173 1.1607 0.5949 0.044 Uiso 1 1 calc R . . . .
K1 K 0.59166(4) 0.91344(6) 0.56836(2) 0.0407(3) Uani 1 1 d . . . . .
O4 O 0.6370(10) 1.0354(11) 0.5315(5) 0.069(3) Uani 0.386(10) 1 d D U P A 1
C54 C 0.6147(8) 1.1223(11) 0.5289(4) 0.078(3) Uani 0.386(10) 1 d D U P A 1
H54A H 0.6173 1.1526 0.5470 0.094 Uiso 0.386(10) 1 calc R . P A 1
H54B H 0.5725 1.1211 0.5225 0.094 Uiso 0.386(10) 1 calc R . P A 1
C55 C 0.6497(9) 1.1673(9) 0.5091(4) 0.077(3) Uani 0.386(10) 1 d D U P A 1
H55A H 0.6689 1.2188 0.5180 0.092 Uiso 0.386(10) 1 calc R . P A 1
H55B H 0.6239 1.1880 0.4935 0.092 Uiso 0.386(10) 1 calc R . P A 1
C56 C 0.6960(9) 1.1075(12) 0.4985(5) 0.064(2) Uani 0.386(10) 1 d D U P A 1
H56A H 0.7360 1.1336 0.5010 0.077 Uiso 0.386(10) 1 calc R . P A 1
H56B H 0.6885 1.0945 0.4786 0.077 Uiso 0.386(10) 1 calc R . P A 1
C57 C 0.6903(11) 1.0249(14) 0.5161(6) 0.064(2) Uani 0.386(10) 1 d D U P A 1
H57A H 0.6874 0.9724 0.5041 0.077 Uiso 0.386(10) 1 calc R . P A 1
H57B H 0.7253 1.0184 0.5288 0.077 Uiso 0.386(10) 1 calc R . P A 1
O104 O 0.6325(6) 1.0209(7) 0.5269(3) 0.069(2) Uani 0.614(10) 1 d D U P A 2
C154 C 0.5899(5) 1.0795(7) 0.5160(3) 0.083(2) Uani 0.614(10) 1 d D U P A 2
H15D H 0.5701 1.1091 0.5314 0.100 Uiso 0.614(10) 1 calc R . P A 2
H15E H 0.5594 1.0465 0.5052 0.100 Uiso 0.614(10) 1 calc R . P A 2
C155 C 0.6165(5) 1.1457(7) 0.4981(2) 0.075(2) Uani 0.614(10) 1 d D U P A 2
H15F H 0.6081 1.2054 0.5050 0.089 Uiso 0.614(10) 1 calc R . P A 2
H15G H 0.6005 1.1404 0.4789 0.089 Uiso 0.614(10) 1 calc R . P A 2
C156 C 0.6810(5) 1.1281(7) 0.4994(3) 0.063(2) Uani 0.614(10) 1 d D U P A 2
H15H H 0.7020 1.1703 0.5117 0.076 Uiso 0.614(10) 1 calc R . P A 2
H15I H 0.6978 1.1312 0.4807 0.076 Uiso 0.614(10) 1 calc R . P A 2
C157 C 0.6853(7) 1.0358(9) 0.5110(3) 0.063(2) Uani 0.614(10) 1 d D U P A 2
H15J H 0.6874 0.9927 0.4958 0.075 Uiso 0.614(10) 1 calc R . P A 2
H15K H 0.7214 1.0298 0.5231 0.075 Uiso 0.614(10) 1 calc R . P A 2
O5 O 0.5475(16) 0.8203(9) 0.5223(4) 0.063(2) Uani 0.475(7) 1 d D U P A 1
C58 C 0.5647(11) 0.8379(8) 0.4940(3) 0.063(2) Uani 0.475(7) 1 d D U P A 1
H58A H 0.6077 0.8508 0.4935 0.075 Uiso 0.475(7) 1 calc R . P A 1
H58B H 0.5424 0.8885 0.4863 0.075 Uiso 0.475(7) 1 calc R . P A 1
C59 C 0.5498(5) 0.7550(7) 0.4776(2) 0.068(2) Uani 0.475(7) 1 d D U P A 1
H59A H 0.5080 0.7553 0.4707 0.082 Uiso 0.475(7) 1 calc R . P A 1
H59B H 0.5763 0.7478 0.4618 0.082 Uiso 0.475(7) 1 calc R . P A 1
C60 C 0.5603(7) 0.6848(8) 0.4990(3) 0.078(2) Uani 0.475(7) 1 d D U P A 1
H60A H 0.6030 0.6700 0.5008 0.094 Uiso 0.475(7) 1 calc R . P A 1
H60B H 0.5376 0.6313 0.4941 0.094 Uiso 0.475(7) 1 calc R . P A 1
C61 C 0.5383(7) 0.7248(9) 0.5259(3) 0.070(2) Uani 0.475(7) 1 d D U P A 1
H61A H 0.4958 0.7114 0.5283 0.085 Uiso 0.475(7) 1 calc R . P A 1
H61B H 0.5615 0.7026 0.5421 0.085 Uiso 0.475(7) 1 calc R . P A 1
O105 O 0.5450(14) 0.8348(8) 0.5222(3) 0.059(2) Uani 0.525(7) 1 d D U P A 2
C158 C 0.5667(10) 0.8124(7) 0.4950(3) 0.066(2) Uani 0.525(7) 1 d D U P A 2
H15L H 0.6047 0.8431 0.4919 0.079 Uiso 0.525(7) 1 calc R . P A 2
H15M H 0.5377 0.8313 0.4804 0.079 Uiso 0.525(7) 1 calc R . P A 2
C159 C 0.5761(6) 0.7137(8) 0.4933(3) 0.074(2) Uani 0.525(7) 1 d D U P A 2
H15N H 0.5665 0.6911 0.4744 0.088 Uiso 0.525(7) 1 calc R . P A 2
H15O H 0.6173 0.6972 0.4987 0.088 Uiso 0.525(7) 1 calc R . P A 2
C160 C 0.5322(5) 0.6822(7) 0.5140(3) 0.075(2) Uani 0.525(7) 1 d D U P A 2
H16A H 0.4973 0.6563 0.5042 0.090 Uiso 0.525(7) 1 calc R . P A 2
H16B H 0.5508 0.6365 0.5259 0.090 Uiso 0.525(7) 1 calc R . P A 2
C161 C 0.5131(5) 0.7578(7) 0.5315(2) 0.067(2) Uani 0.525(7) 1 d D U P A 2
H16C H 0.4697 0.7669 0.5293 0.080 Uiso 0.525(7) 1 calc R . P A 2
H16D H 0.5229 0.7462 0.5513 0.080 Uiso 0.525(7) 1 calc R . P A 2
K2 K 0.79373(3) 0.43126(5) 0.69934(2) 0.02042(17) Uani 1 1 d . . . . .
N1 N 0.88840(13) 0.55360(18) 0.72216(6) 0.0219(7) Uani 1 1 d . . . . .
N2 N 0.69876(14) 0.3117(2) 0.67775(6) 0.0302(7) Uani 1 1 d . . . . .
C62 C 0.87317(17) 0.6471(2) 0.71498(7) 0.0277(9) Uani 1 1 d . . . . .
H62A H 0.9082 0.6842 0.7194 0.033 Uiso 1 1 calc R . . . .
H62B H 0.8407 0.6666 0.7269 0.033 Uiso 1 1 calc R . . . .
C63 C 0.85415(16) 0.6622(2) 0.68477(7) 0.0266(8) Uani 1 1 d . . . . .
H63A H 0.8455 0.7249 0.6816 0.032 Uiso 1 1 calc R . . . .
H63B H 0.8864 0.6446 0.6725 0.032 Uiso 1 1 calc R . . . .
O6 O 0.80170(10) 0.61068(16) 0.67866(5) 0.0250(6) Uani 1 1 d . . . . .
C64 C 0.77909(16) 0.6256(2) 0.65059(7) 0.0289(9) Uani 1 1 d . . . . .
H64A H 0.8077 0.6028 0.6372 0.035 Uiso 1 1 calc R . . . .
H64B H 0.7743 0.6892 0.6473 0.035 Uiso 1 1 calc R . . . .
C65 C 0.71989(16) 0.5801(2) 0.64630(8) 0.0287(9) Uani 1 1 d . . . . .
H65A H 0.6908 0.6047 0.6591 0.034 Uiso 1 1 calc R . . . .
H65B H 0.7046 0.5899 0.6271 0.034 Uiso 1 1 calc R . . . .
O7 O 0.72690(11) 0.48636(16) 0.65137(5) 0.0283(6) Uani 1 1 d . . . . .
C66 C 0.66989(18) 0.4426(3) 0.64715(9) 0.0392(10) Uani 1 1 d . . . . .
H66A H 0.6526 0.4576 0.6287 0.047 Uiso 1 1 calc R . . . .
H66B H 0.6420 0.4621 0.6613 0.047 Uiso 1 1 calc R . . . .
C67 C 0.67938(19) 0.3430(3) 0.64930(8) 0.0403(11) Uani 1 1 d . . . . .
H67A H 0.6418 0.3132 0.6438 0.048 Uiso 1 1 calc R . . . .
H67B H 0.7097 0.3255 0.6360 0.048 Uiso 1 1 calc R . . . .
C68 C 0.94525(15) 0.5288(2) 0.70924(8) 0.0266(8) Uani 1 1 d . . . . .
H68A H 0.9781 0.5593 0.7193 0.032 Uiso 1 1 calc R . . . .
H68B H 0.9442 0.5503 0.6899 0.032 Uiso 1 1 calc R . . . .
C69 C 0.95934(16) 0.4298(2) 0.70893(8) 0.0291(9) Uani 1 1 d . . . . .
H69A H 0.9986 0.4200 0.7008 0.035 Uiso 1 1 calc R . . . .
H69B H 0.9607 0.4068 0.7281 0.035 Uiso 1 1 calc R . . . .
O8 O 0.91389(10) 0.38431(15) 0.69265(5) 0.0242(6) Uani 1 1 d . . . . .
C70 C 0.93159(17) 0.2951(2) 0.68605(8) 0.0296(9) Uani 1 1 d . . . . .
H70A H 0.9355 0.2601 0.7032 0.036 Uiso 1 1 calc R . . . .
H70B H 0.9705 0.2956 0.6771 0.036 Uiso 1 1 calc R . . . .
C71 C 0.88494(17) 0.2551(2) 0.66669(8) 0.0301(9) Uani 1 1 d . . . . .
H71A H 0.8822 0.2891 0.6493 0.036 Uiso 1 1 calc R . . . .
H71B H 0.8963 0.1944 0.6621 0.036 Uiso 1 1 calc R . . . .
O9 O 0.82723(11) 0.25512(15) 0.67993(5) 0.0278(6) Uani 1 1 d . . . . .
C72 C 0.78231(17) 0.2105(2) 0.66312(8) 0.0336(10) Uani 1 1 d . . . . .
H72A H 0.7927 0.1478 0.6615 0.040 Uiso 1 1 calc R . . . .
H72B H 0.7806 0.2360 0.6443 0.040 Uiso 1 1 calc R . . . .
C73 C 0.72148(18) 0.2195(2) 0.67630(9) 0.0354(10) Uani 1 1 d . . . . .
H73A H 0.6923 0.1838 0.6655 0.043 Uiso 1 1 calc R . . . .
H73B H 0.7242 0.1953 0.6953 0.043 Uiso 1 1 calc R . . . .
C74 C 0.89368(17) 0.5439(3) 0.75312(7) 0.0292(9) Uani 1 1 d . . . . .
H74A H 0.9187 0.5920 0.7607 0.035 Uiso 1 1 calc R . . . .
H74B H 0.9142 0.4882 0.7575 0.035 Uiso 1 1 calc R . . . .
C75 C 0.83374(16) 0.5450(2) 0.76759(7) 0.0287(9) Uani 1 1 d . . . . .
H75A H 0.8405 0.5446 0.7879 0.034 Uiso 1 1 calc R . . . .
H75B H 0.8115 0.5988 0.7625 0.034 Uiso 1 1 calc R . . . .
O10 O 0.79996(10) 0.46909(15) 0.75918(5) 0.0249(6) Uani 1 1 d . . . . .
C76 C 0.74465(16) 0.4645(2) 0.77387(7) 0.0280(9) Uani 1 1 d . . . . .
H76A H 0.7199 0.5163 0.7694 0.034 Uiso 1 1 calc R . . . .
H76B H 0.7531 0.4640 0.7941 0.034 Uiso 1 1 calc R . . . .
C77 C 0.71205(17) 0.3822(2) 0.76533(7) 0.0299(9) Uani 1 1 d . . . . .
H77A H 0.7375 0.3307 0.7693 0.036 Uiso 1 1 calc R . . . .
H77B H 0.6756 0.3764 0.7761 0.036 Uiso 1 1 calc R . . . .
O11 O 0.69659(11) 0.38548(16) 0.73598(5) 0.0269(6) Uani 1 1 d . . . . .
C78 C 0.66258(19) 0.3097(3) 0.72726(8) 0.0399(11) Uani 1 1 d . . . . .
H78A H 0.6260 0.3061 0.7380 0.048 Uiso 1 1 calc R . . . .
H78B H 0.6861 0.2561 0.7309 0.048 Uiso 1 1 calc R . . . .
C79 C 0.64623(17) 0.3157(3) 0.69630(9) 0.0401(10) Uani 1 1 d . . . . .
H79A H 0.6188 0.2673 0.6913 0.048 Uiso 1 1 calc R . . . .
H79B H 0.6248 0.3713 0.6928 0.048 Uiso 1 1 calc R . . . .
H46 H 0.7488(17) 0.926(2) 0.6180(8) 0.042(11) Uiso 1 1 d . . . . .
H45 H 0.7133(15) 0.871(2) 0.6613(7) 0.024(10) Uiso 1 1 d . . . . .
H47 H 0.6993(16) 1.045(2) 0.5943(8) 0.042(11) Uiso 1 1 d . . . . .
H44 H 0.6229(16) 0.931(2) 0.6791(8) 0.035(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.919(2) . ?
Ti1 O2 1.985(2) . ?
Ti1 O3 2.001(2) . ?
Ti1 C1 2.226(3) . ?
Ti1 C44 2.226(3) . ?
Ti1 C45 2.241(4) . ?
Ti1 K1 3.4911(10) . ?
O1 C2 1.360(4) . ?
O2 C30 1.366(4) . ?
O2 K1 2.681(2) . ?
O3 C16 1.364(4) . ?
O3 K1 2.754(2) . ?
C1 C3 1.529(4) . ?
C1 C17 1.516(4) . ?
C1 C31 1.517(4) . ?
C2 C3 1.406(4) . ?
C2 C7 1.411(4) . ?
C3 C4 1.393(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(4) . ?
C5 C6 1.393(4) . ?
C5 C12 1.542(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.398(4) . ?
C7 C8 1.528(4) . ?
C8 C9 1.542(4) . ?
C8 C10 1.542(4) . ?
C8 C11 1.543(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.540(5) . ?
C12 C14 1.538(4) . ?
C12 C15 1.532(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.414(4) . ?
C16 C21 1.420(4) . ?
C16 K1 3.237(3) . ?
C17 C18 1.388(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.399(4) . ?
C19 C20 1.391(5) . ?
C19 C26 1.531(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(5) . ?
C21 C22 1.539(4) . ?
C22 C23 1.539(5) . ?
C22 C24 1.531(5) . ?
C22 C25 1.540(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.533(5) . ?
C26 C28 1.531(5) . ?
C26 C29 1.530(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.414(4) . ?
C30 C35 1.409(4) . ?
C30 K1 3.432(3) . ?
C31 C32 1.393(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(4) . ?
C33 C34 1.406(5) . ?
C33 C40 1.542(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(5) . ?
C35 C36 1.541(5) . ?
C36 C37 1.548(5) . ?
C36 C38 1.534(5) . ?
C36 C39 1.543(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.552(6) . ?
C40 C42 1.515(5) . ?
C40 C43 1.520(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.468(5) . ?
C44 C49 1.443(5) . ?
C44 H44 0.93(4) . ?
C45 C46 1.419(5) . ?
C45 H45 0.94(3) . ?
C46 C47 1.360(5) . ?
C46 H46 0.99(4) . ?
C47 C48 1.450(5) . ?
C47 K1 3.233(4) . ?
C47 H47 1.00(4) . ?
C48 C49 1.433(5) . ?
C48 C53 1.395(5) . ?
C48 K1 3.528(4) . ?
C49 C50 1.395(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.373(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.378(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.403(6) . ?
C53 H53 0.9300 . ?
K1 O4 2.736(16) . ?
K1 O104 2.714(10) . ?
K1 C154 3.511(8) . ?
K1 O5 2.74(2) . ?
K1 O105 2.66(2) . ?
O4 C54 1.397(13) . ?
O4 C57 1.414(13) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.405(13) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.458(14) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.499(13) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
O104 C154 1.375(10) . ?
O104 C157 1.425(9) . ?
C154 H15D 0.9700 . ?
C154 H15E 0.9700 . ?
C154 C155 1.440(9) . ?
C155 H15F 0.9700 . ?
C155 H15G 0.9700 . ?
C155 C156 1.448(11) . ?
C156 H15H 0.9700 . ?
C156 H15I 0.9700 . ?
C156 C157 1.489(9) . ?
C157 H15J 0.9700 . ?
C157 H15K 0.9700 . ?
O5 C58 1.429(12) . ?
O5 C61 1.456(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.496(13) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.472(13) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.501(13) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
O105 C158 1.428(11) . ?
O105 C161 1.429(12) . ?
C158 H15L 0.9700 . ?
C158 H15M 0.9700 . ?
C158 C159 1.496(12) . ?
C159 H15N 0.9700 . ?
C159 H15O 0.9700 . ?
C159 C160 1.479(11) . ?
C160 H16A 0.9700 . ?
C160 H16B 0.9700 . ?
C160 C161 1.473(12) . ?
C161 H16C 0.9700 . ?
C161 H16D 0.9700 . ?
K2 N1 2.959(3) . ?
K2 N2 2.919(3) . ?
K2 O6 2.868(2) . ?
K2 O7 2.794(2) . ?
K2 O8 2.773(2) . ?
K2 O9 2.898(2) . ?
K2 O10 2.888(2) . ?
K2 O11 2.883(2) . ?
N1 C62 1.478(4) . ?
N1 C68 1.462(4) . ?
N1 C74 1.473(4) . ?
N2 C67 1.477(5) . ?
N2 C73 1.471(5) . ?
N2 C79 1.478(5) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.495(5) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 O6 1.414(4) . ?
O6 C64 1.423(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.483(5) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 O7 1.432(4) . ?
O7 C66 1.428(4) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.510(5) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.515(5) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 O8 1.420(4) . ?
O8 C70 1.429(4) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.484(5) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 O9 1.437(4) . ?
O9 C72 1.420(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.505(5) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.509(5) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 O10 1.411(4) . ?
O10 C76 1.426(4) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.478(5) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 O11 1.421(4) . ?
O11 C78 1.416(4) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.501(5) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 123.91(9) . . ?
O1 Ti1 O3 128.49(9) . . ?
O1 Ti1 C1 79.41(10) . . ?
O1 Ti1 C44 90.96(11) . . ?
O1 Ti1 C45 92.07(12) . . ?
O1 Ti1 K1 169.48(7) . . ?
O2 Ti1 O3 98.08(9) . . ?
O2 Ti1 C1 80.37(10) . . ?
O2 Ti1 C44 121.46(11) . . ?
O2 Ti1 C45 90.03(11) . . ?
O2 Ti1 K1 49.82(7) . . ?
O3 Ti1 C1 80.00(10) . . ?
O3 Ti1 C44 90.58(11) . . ?
O3 Ti1 C45 118.62(12) . . ?
O3 Ti1 K1 51.97(6) . . ?
C1 Ti1 C44 157.48(12) . . ?
C1 Ti1 C45 160.30(13) . . ?
C1 Ti1 K1 90.71(8) . . ?
C44 Ti1 C45 38.38(12) . . ?
C44 Ti1 K1 99.56(9) . . ?
C45 Ti1 K1 96.19(10) . . ?
C2 O1 Ti1 121.56(19) . . ?
Ti1 O2 K1 95.73(8) . . ?
C30 O2 Ti1 116.90(19) . . ?
C30 O2 K1 111.91(18) . . ?
Ti1 O3 K1 93.12(8) . . ?
C16 O3 Ti1 119.23(19) . . ?
C16 O3 K1 97.90(17) . . ?
C3 C1 Ti1 106.0(2) . . ?
C17 C1 Ti1 106.79(19) . . ?
C17 C1 C3 114.3(3) . . ?
C17 C1 C31 111.0(2) . . ?
C31 C1 Ti1 104.1(2) . . ?
C31 C1 C3 113.7(2) . . ?
O1 C2 C3 116.5(3) . . ?
O1 C2 C7 121.8(3) . . ?
C3 C2 C7 121.7(3) . . ?
C2 C3 C1 114.8(3) . . ?
C4 C3 C1 127.1(3) . . ?
C4 C3 C2 118.0(3) . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.6(3) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C12 119.2(3) . . ?
C6 C5 C4 117.3(3) . . ?
C6 C5 C12 123.4(3) . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C7 123.4(3) . . ?
C7 C6 H6 118.3 . . ?
C2 C7 C8 121.1(3) . . ?
C6 C7 C2 116.9(3) . . ?
C6 C7 C8 122.0(3) . . ?
C7 C8 C9 110.2(3) . . ?
C7 C8 C10 110.4(3) . . ?
C7 C8 C11 112.7(3) . . ?
C9 C8 C11 107.0(3) . . ?
C10 C8 C9 109.4(3) . . ?
C10 C8 C11 107.0(3) . . ?
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 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C5 109.6(3) . . ?
C14 C12 C5 109.4(3) . . ?
C14 C12 C13 108.8(3) . . ?
C15 C12 C5 112.3(3) . . ?
C15 C12 C13 108.6(3) . . ?
C15 C12 C14 108.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 117.4(3) . . ?
O3 C16 C21 123.2(3) . . ?
O3 C16 K1 57.43(14) . . ?
C17 C16 C21 119.4(3) . . ?
C17 C16 K1 107.39(19) . . ?
C21 C16 K1 103.9(2) . . ?
C16 C17 C1 116.4(3) . . ?
C18 C17 C1 123.9(3) . . ?
C18 C17 C16 119.6(3) . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C19 122.5(3) . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C26 120.2(3) . . ?
C20 C19 C18 116.4(3) . . ?
C20 C19 C26 123.4(3) . . ?
C19 C20 H20 117.9 . . ?
C19 C20 C21 124.2(3) . . ?
C21 C20 H20 117.9 . . ?
C16 C21 C22 121.1(3) . . ?
C20 C21 C16 117.8(3) . . ?
C20 C21 C22 121.1(3) . . ?
C21 C22 C23 109.4(3) . . ?
C21 C22 C25 112.2(3) . . ?
C23 C22 C25 107.4(3) . . ?
C24 C22 C21 111.7(3) . . ?
C24 C22 C23 109.0(3) . . ?
C24 C22 C25 107.0(3) . . ?
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 . . ?
C19 C26 C27 109.5(3) . . ?
C28 C26 C19 110.9(3) . . ?
C28 C26 C27 108.1(3) . . ?
C29 C26 C19 112.3(3) . . ?
C29 C26 C27 108.9(3) . . ?
C29 C26 C28 107.0(3) . . ?
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 . . ?
O2 C30 C31 117.3(3) . . ?
O2 C30 C35 121.2(3) . . ?
O2 C30 K1 46.43(14) . . ?
C31 C30 K1 111.0(2) . . ?
C35 C30 C31 121.4(3) . . ?
C35 C30 K1 109.9(2) . . ?
C30 C31 C1 116.5(3) . . ?
C32 C31 C1 125.2(3) . . ?
C32 C31 C30 118.3(3) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 122.6(3) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C34 117.0(3) . . ?
C32 C33 C40 123.4(3) . . ?
C34 C33 C40 119.6(3) . . ?
C33 C34 H34 118.2 . . ?
C35 C34 C33 123.6(3) . . ?
C35 C34 H34 118.2 . . ?
C30 C35 C36 121.6(3) . . ?
C34 C35 C30 117.0(3) . . ?
C34 C35 C36 121.2(3) . . ?
C35 C36 C37 111.4(3) . . ?
C35 C36 C39 112.0(3) . . ?
C38 C36 C35 109.5(3) . . ?
C38 C36 C37 108.5(3) . . ?
C38 C36 C39 108.3(3) . . ?
C39 C36 C37 107.0(3) . . ?
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 C41 109.9(3) . . ?
C42 C40 C33 112.6(3) . . ?
C42 C40 C41 107.1(3) . . ?
C42 C40 C43 108.5(4) . . ?
C43 C40 C33 109.6(3) . . ?
C43 C40 C41 109.2(4) . . ?
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 H44 106(2) . . ?
C45 C44 Ti1 71.33(19) . . ?
C45 C44 H44 116(2) . . ?
C49 C44 Ti1 118.2(2) . . ?
C49 C44 C45 119.5(3) . . ?
C49 C44 H44 117(2) . . ?
Ti1 C45 H45 106(2) . . ?
C44 C45 Ti1 70.29(19) . . ?
C44 C45 H45 121(2) . . ?
C46 C45 Ti1 107.7(3) . . ?
C46 C45 C44 116.0(3) . . ?
C46 C45 H45 120(2) . . ?
C45 C46 H46 117(2) . . ?
C47 C46 C45 124.0(4) . . ?
C47 C46 H46 119(2) . . ?
C46 C47 C48 120.9(4) . . ?
C46 C47 K1 101.6(2) . . ?
C46 C47 H47 122(2) . . ?
C48 C47 K1 89.3(2) . . ?
C48 C47 H47 117(2) . . ?
K1 C47 H47 85(2) . . ?
C47 C48 K1 66.4(2) . . ?
C49 C48 C47 117.5(3) . . ?
C49 C48 K1 109.0(2) . . ?
C53 C48 C47 123.7(3) . . ?
C53 C48 C49 118.7(3) . . ?
C53 C48 K1 97.7(2) . . ?
C48 C49 C44 119.8(3) . . ?
C50 C49 C44 122.6(3) . . ?
C50 C49 C48 117.6(3) . . ?
C49 C50 H50 118.7 . . ?
C51 C50 C49 122.6(4) . . ?
C51 C50 H50 118.7 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.1(4) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.3(4) . . ?
C53 C52 H52 120.4 . . ?
C48 C53 C52 121.4(4) . . ?
C48 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
Ti1 K1 C48 63.60(6) . . ?
Ti1 K1 C154 157.7(2) . . ?
O2 K1 Ti1 34.45(5) . . ?
O2 K1 O3 67.26(6) . . ?
O2 K1 C16 75.10(8) . . ?
O2 K1 C30 21.66(7) . . ?
O2 K1 C47 71.50(9) . . ?
O2 K1 C48 84.42(8) . . ?
O2 K1 O4 128.7(4) . . ?
O2 K1 O104 129.7(3) . . ?
O2 K1 C154 150.54(16) . . ?
O2 K1 O5 105.2(5) . . ?
O3 K1 Ti1 34.92(5) . . ?
O3 K1 C16 24.67(7) . . ?
O3 K1 C30 74.58(7) . . ?
O3 K1 C47 80.16(8) . . ?
O3 K1 C48 65.54(7) . . ?
O3 K1 C154 138.19(18) . . ?
C16 K1 Ti1 51.29(6) . . ?
C16 K1 C30 72.91(8) . . ?
C16 K1 C48 89.08(8) . . ?
C16 K1 C154 134.36(17) . . ?
C30 K1 Ti1 49.03(5) . . ?
C30 K1 C48 105.85(8) . . ?
C30 K1 C154 147.15(19) . . ?
C47 K1 Ti1 63.97(7) . . ?
C47 K1 C16 104.81(9) . . ?
C47 K1 C30 92.67(9) . . ?
C47 K1 C48 24.26(9) . . ?
C47 K1 C154 95.6(2) . . ?
O4 K1 Ti1 144.5(5) . . ?
O4 K1 O3 148.8(4) . . ?
O4 K1 C16 155.5(4) . . ?
O4 K1 C30 131.2(4) . . ?
O4 K1 C47 81.3(5) . . ?
O4 K1 C48 87.9(5) . . ?
O4 K1 O5 87.8(6) . . ?
O104 K1 Ti1 149.9(3) . . ?
O104 K1 O3 154.3(3) . . ?
O104 K1 C16 155.2(3) . . ?
O104 K1 C30 128.9(2) . . ?
O104 K1 C47 87.5(3) . . ?
O104 K1 C48 94.6(3) . . ?
O104 K1 C154 20.9(2) . . ?
C154 K1 C48 94.1(2) . . ?
O5 K1 Ti1 123.5(3) . . ?
O5 K1 O3 115.6(4) . . ?
O5 K1 C16 91.1(4) . . ?
O5 K1 C30 83.7(5) . . ?
O5 K1 C47 161.9(6) . . ?
O5 K1 C48 170.1(6) . . ?
O105 K1 Ti1 127.2(3) . . ?
O105 K1 O2 109.7(5) . . ?
O105 K1 O3 116.9(4) . . ?
O105 K1 C16 92.3(4) . . ?
O105 K1 C30 88.1(5) . . ?
O105 K1 C47 162.4(5) . . ?
O105 K1 C48 165.7(5) . . ?
O105 K1 O104 78.3(4) . . ?
O105 K1 C154 74.8(4) . . ?
C54 O4 K1 123.0(11) . . ?
C54 O4 C57 110.7(12) . . ?
C57 O4 K1 125.6(11) . . ?
O4 C54 H54A 110.1 . . ?
O4 C54 H54B 110.1 . . ?
O4 C54 C55 107.9(11) . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 H54A 110.1 . . ?
C55 C54 H54B 110.1 . . ?
C54 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
C54 C55 C56 110.0(11) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C55 C56 H56A 110.9 . . ?
C55 C56 H56B 110.9 . . ?
C55 C56 C57 104.1(11) . . ?
H56A C56 H56B 108.9 . . ?
C57 C56 H56A 110.9 . . ?
C57 C56 H56B 110.9 . . ?
O4 C57 C56 106.3(11) . . ?
O4 C57 H57A 110.5 . . ?
O4 C57 H57B 110.5 . . ?
C56 C57 H57A 110.5 . . ?
C56 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
C154 O104 K1 114.3(7) . . ?
C154 O104 C157 105.3(8) . . ?
C157 O104 K1 140.4(7) . . ?
K1 C154 H15D 77.8 . . ?
K1 C154 H15E 90.2 . . ?
O104 C154 K1 44.8(5) . . ?
O104 C154 H15D 109.2 . . ?
O104 C154 H15E 109.2 . . ?
O104 C154 C155 111.9(8) . . ?
H15D C154 H15E 107.9 . . ?
C155 C154 K1 155.1(6) . . ?
C155 C154 H15D 109.2 . . ?
C155 C154 H15E 109.2 . . ?
C154 C155 H15F 110.6 . . ?
C154 C155 H15G 110.6 . . ?
C154 C155 C156 105.5(7) . . ?
H15F C155 H15G 108.8 . . ?
C156 C155 H15F 110.6 . . ?
C156 C155 H15G 110.6 . . ?
C155 C156 H15H 111.0 . . ?
C155 C156 H15I 111.0 . . ?
C155 C156 C157 103.7(8) . . ?
H15H C156 H15I 109.0 . . ?
C157 C156 H15H 111.0 . . ?
C157 C156 H15I 111.0 . . ?
O104 C157 C156 107.2(8) . . ?
O104 C157 H15J 110.3 . . ?
O104 C157 H15K 110.3 . . ?
C156 C157 H15J 110.3 . . ?
C156 C157 H15K 110.3 . . ?
H15J C157 H15K 108.5 . . ?
C58 O5 K1 123.6(14) . . ?
C58 O5 C61 109.4(10) . . ?
C61 O5 K1 117.1(14) . . ?
O5 C58 H58A 110.6 . . ?
O5 C58 H58B 110.6 . . ?
O5 C58 C59 105.8(10) . . ?
H58A C58 H58B 108.7 . . ?
C59 C58 H58A 110.6 . . ?
C59 C58 H58B 110.6 . . ?
C58 C59 H59A 111.4 . . ?
C58 C59 H59B 111.4 . . ?
H59A C59 H59B 109.2 . . ?
C60 C59 C58 102.1(10) . . ?
C60 C59 H59A 111.4 . . ?
C60 C59 H59B 111.4 . . ?
C59 C60 H60A 110.9 . . ?
C59 C60 H60B 110.9 . . ?
C59 C60 C61 104.5(10) . . ?
H60A C60 H60B 108.9 . . ?
C61 C60 H60A 110.9 . . ?
C61 C60 H60B 110.9 . . ?
O5 C61 C60 104.1(9) . . ?
O5 C61 H61A 110.9 . . ?
O5 C61 H61B 110.9 . . ?
C60 C61 H61A 110.9 . . ?
C60 C61 H61B 110.9 . . ?
H61A C61 H61B 108.9 . . ?
C158 O105 K1 135(2) . . ?
C158 O105 C161 105.9(10) . . ?
C161 O105 K1 106.5(9) . . ?
O105 C158 H15L 109.8 . . ?
O105 C158 H15M 109.8 . . ?
O105 C158 C159 109.4(10) . . ?
H15L C158 H15M 108.2 . . ?
C159 C158 H15L 109.8 . . ?
C159 C158 H15M 109.8 . . ?
C158 C159 H15N 111.6 . . ?
C158 C159 H15O 111.6 . . ?
H15N C159 H15O 109.4 . . ?
C160 C159 C158 100.7(9) . . ?
C160 C159 H15N 111.6 . . ?
C160 C159 H15O 111.6 . . ?
C159 C160 H16A 109.8 . . ?
C159 C160 H16B 109.8 . . ?
H16A C160 H16B 108.2 . . ?
C161 C160 C159 109.5(9) . . ?
C161 C160 H16A 109.8 . . ?
C161 C160 H16B 109.8 . . ?
O105 C161 C160 107.1(9) . . ?
O105 C161 H16C 110.3 . . ?
O105 C161 H16D 110.3 . . ?
C160 C161 H16C 110.3 . . ?
C160 C161 H16D 110.3 . . ?
H16C C161 H16D 108.6 . . ?
N2 K2 N1 178.84(9) . . ?
O6 K2 N1 59.61(7) . . ?
O6 K2 N2 120.45(8) . . ?
O6 K2 O9 136.57(7) . . ?
O6 K2 O10 98.59(7) . . ?
O6 K2 O11 118.89(7) . . ?
O7 K2 N1 117.59(8) . . ?
O7 K2 N2 62.68(8) . . ?
O7 K2 O6 58.82(7) . . ?
O7 K2 O9 98.34(7) . . ?
O7 K2 O10 138.33(7) . . ?
O7 K2 O11 100.08(7) . . ?
O8 K2 N1 62.03(7) . . ?
O8 K2 N2 118.95(8) . . ?
O8 K2 O6 97.45(7) . . ?
O8 K2 O7 117.74(7) . . ?
O8 K2 O9 58.54(7) . . ?
O8 K2 O10 98.34(7) . . ?
O8 K2 O11 137.81(7) . . ?
O9 K2 N1 119.69(8) . . ?
O9 K2 N2 61.17(8) . . ?
O10 K2 N1 60.58(7) . . ?
O10 K2 N2 118.41(8) . . ?
O10 K2 O9 119.00(7) . . ?
O11 K2 N1 117.27(7) . . ?
O11 K2 N2 61.62(8) . . ?
O11 K2 O9 100.14(7) . . ?
O11 K2 O10 58.01(7) . . ?
C62 N1 K2 110.5(2) . . ?
C68 N1 K2 107.21(19) . . ?
C68 N1 C62 109.7(3) . . ?
C68 N1 C74 110.4(3) . . ?
C74 N1 K2 109.6(2) . . ?
C74 N1 C62 109.4(3) . . ?
C67 N2 K2 108.0(2) . . ?
C67 N2 C79 108.5(3) . . ?
C73 N2 K2 110.5(2) . . ?
C73 N2 C67 110.2(3) . . ?
C73 N2 C79 110.0(3) . . ?
C79 N2 K2 109.6(2) . . ?
N1 C62 H62A 108.6 . . ?
N1 C62 H62B 108.6 . . ?
N1 C62 C63 114.7(3) . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 H62A 108.6 . . ?
C63 C62 H62B 108.6 . . ?
C62 C63 H63A 110.0 . . ?
C62 C63 H63B 110.0 . . ?
H63A C63 H63B 108.4 . . ?
O6 C63 C62 108.5(3) . . ?
O6 C63 H63A 110.0 . . ?
O6 C63 H63B 110.0 . . ?
C63 O6 K2 119.99(19) . . ?
C63 O6 C64 111.5(3) . . ?
C64 O6 K2 116.3(2) . . ?
O6 C64 H64A 109.7 . . ?
O6 C64 H64B 109.7 . . ?
O6 C64 C65 109.8(3) . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
C64 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
O7 C65 C64 109.7(3) . . ?
O7 C65 H65A 109.7 . . ?
O7 C65 H65B 109.7 . . ?
C65 O7 K2 118.51(19) . . ?
C66 O7 K2 114.8(2) . . ?
C66 O7 C65 109.7(3) . . ?
O7 C66 H66A 109.9 . . ?
O7 C66 H66B 109.9 . . ?
O7 C66 C67 108.9(3) . . ?
H66A C66 H66B 108.3 . . ?
C67 C66 H66A 109.9 . . ?
C67 C66 H66B 109.9 . . ?
N2 C67 C66 114.3(3) . . ?
N2 C67 H67A 108.7 . . ?
N2 C67 H67B 108.7 . . ?
C66 C67 H67A 108.7 . . ?
C66 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
N1 C68 H68A 108.4 . . ?
N1 C68 H68B 108.4 . . ?
N1 C68 C69 115.6(3) . . ?
H68A C68 H68B 107.4 . . ?
C69 C68 H68A 108.4 . . ?
C69 C68 H68B 108.4 . . ?
C68 C69 H69A 109.8 . . ?
C68 C69 H69B 109.8 . . ?
H69A C69 H69B 108.2 . . ?
O8 C69 C68 109.4(3) . . ?
O8 C69 H69A 109.8 . . ?
O8 C69 H69B 109.8 . . ?
C69 O8 K2 118.62(19) . . ?
C69 O8 C70 111.9(3) . . ?
C70 O8 K2 122.1(2) . . ?
O8 C70 H70A 109.9 . . ?
O8 C70 H70B 109.9 . . ?
O8 C70 C71 108.9(3) . . ?
H70A C70 H70B 108.3 . . ?
C71 C70 H70A 109.9 . . ?
C71 C70 H70B 109.9 . . ?
C70 C71 H71A 109.7 . . ?
C70 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
O9 C71 C70 109.8(3) . . ?
O9 C71 H71A 109.7 . . ?
O9 C71 H71B 109.7 . . ?
C71 O9 K2 112.15(19) . . ?
C72 O9 K2 115.2(2) . . ?
C72 O9 C71 111.7(3) . . ?
O9 C72 H72A 109.7 . . ?
O9 C72 H72B 109.7 . . ?
O9 C72 C73 110.0(3) . . ?
H72A C72 H72B 108.2 . . ?
C73 C72 H72A 109.7 . . ?
C73 C72 H72B 109.7 . . ?
N2 C73 C72 114.4(3) . . ?
N2 C73 H73A 108.7 . . ?
N2 C73 H73B 108.7 . . ?
C72 C73 H73A 108.7 . . ?
C72 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
N1 C74 H74A 108.8 . . ?
N1 C74 H74B 108.8 . . ?
N1 C74 C75 114.0(3) . . ?
H74A C74 H74B 107.6 . . ?
C75 C74 H74A 108.8 . . ?
C75 C74 H74B 108.8 . . ?
C74 C75 H75A 109.9 . . ?
C74 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?
O10 C75 C74 109.1(3) . . ?
O10 C75 H75A 109.9 . . ?
O10 C75 H75B 109.9 . . ?
C75 O10 K2 116.35(19) . . ?
C75 O10 C76 110.8(3) . . ?
C76 O10 K2 116.96(19) . . ?
O10 C76 H76A 109.9 . . ?
O10 C76 H76B 109.9 . . ?
O10 C76 C77 108.9(3) . . ?
H76A C76 H76B 108.3 . . ?
C77 C76 H76A 109.9 . . ?
C77 C76 H76B 109.9 . . ?
C76 C77 H77A 109.7 . . ?
C76 C77 H77B 109.7 . . ?
H77A C77 H77B 108.2 . . ?
O11 C77 C76 109.8(3) . . ?
O11 C77 H77A 109.7 . . ?
O11 C77 H77B 109.7 . . ?
C77 O11 K2 115.8(2) . . ?
C78 O11 K2 114.4(2) . . ?
C78 O11 C77 111.5(3) . . ?
O11 C78 H78A 109.6 . . ?
O11 C78 H78B 109.6 . . ?
O11 C78 C79 110.3(3) . . ?
H78A C78 H78B 108.1 . . ?
C79 C78 H78A 109.6 . . ?
C79 C78 H78B 109.6 . . ?
N2 C79 C78 114.1(3) . . ?
N2 C79 H79A 108.7 . . ?
N2 C79 H79B 108.7 . . ?
C78 C79 H79A 108.7 . . ?
C78 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 O1 C2 C3 11.1(4) . . . . ?
Ti1 O1 C2 C7 -168.2(2) . . . . ?
Ti1 O2 C30 C31 15.2(4) . . . . ?
Ti1 O2 C30 C35 -162.6(2) . . . . ?
Ti1 O2 C30 K1 109.0(2) . . . . ?
Ti1 O3 C16 C17 -4.2(3) . . . . ?
Ti1 O3 C16 C21 176.4(2) . . . . ?
Ti1 O3 C16 K1 -98.08(16) . . . . ?
Ti1 C1 C3 C2 -8.6(3) . . . . ?
Ti1 C1 C3 C4 168.3(3) . . . . ?
Ti1 C1 C17 C16 -2.5(3) . . . . ?
Ti1 C1 C17 C18 178.2(2) . . . . ?
Ti1 C1 C31 C30 -16.0(3) . . . . ?
Ti1 C1 C31 C32 165.3(3) . . . . ?
Ti1 C44 C45 C46 100.7(3) . . . . ?
Ti1 C44 C49 C48 -65.8(4) . . . . ?
Ti1 C44 C49 C50 112.5(3) . . . . ?
Ti1 C45 C46 C47 74.6(4) . . . . ?
O1 C2 C3 C1 0.1(4) . . . . ?
O1 C2 C3 C4 -177.1(3) . . . . ?
O1 C2 C7 C6 178.5(3) . . . . ?
O1 C2 C7 C8 -0.1(4) . . . . ?
O2 C30 C31 C1 2.7(4) . . . . ?
O2 C30 C31 C32 -178.5(3) . . . . ?
O2 C30 C35 C34 179.1(3) . . . . ?
O2 C30 C35 C36 2.3(5) . . . . ?
O3 C16 C17 C1 4.4(4) . . . . ?
O3 C16 C17 C18 -176.3(3) . . . . ?
O3 C16 C21 C20 178.2(3) . . . . ?
O3 C16 C21 C22 -3.8(5) . . . . ?
C1 C3 C4 C5 -179.7(3) . . . . ?
C1 C17 C18 C19 175.7(3) . . . . ?
C1 C31 C32 C33 178.3(3) . . . . ?
C2 C3 C4 C5 -2.9(5) . . . . ?
C2 C7 C8 C9 58.8(4) . . . . ?
C2 C7 C8 C10 -62.1(4) . . . . ?
C2 C7 C8 C11 178.3(3) . . . . ?
C3 C1 C17 C16 114.4(3) . . . . ?
C3 C1 C17 C18 -65.0(4) . . . . ?
C3 C1 C31 C30 -130.9(3) . . . . ?
C3 C1 C31 C32 50.5(4) . . . . ?
C3 C2 C7 C6 -0.8(4) . . . . ?
C3 C2 C7 C8 -179.4(3) . . . . ?
C3 C4 C5 C6 2.1(5) . . . . ?
C3 C4 C5 C12 179.2(3) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C4 C5 C12 C13 -66.0(4) . . . . ?
C4 C5 C12 C14 53.3(4) . . . . ?
C4 C5 C12 C15 173.2(3) . . . . ?
C5 C6 C7 C2 0.0(5) . . . . ?
C5 C6 C7 C8 178.6(3) . . . . ?
C6 C5 C12 C13 110.8(3) . . . . ?
C6 C5 C12 C14 -129.9(3) . . . . ?
C6 C5 C12 C15 -10.0(4) . . . . ?
C6 C7 C8 C9 -119.7(3) . . . . ?
C6 C7 C8 C10 119.3(3) . . . . ?
C6 C7 C8 C11 -0.2(4) . . . . ?
C7 C2 C3 C1 179.4(3) . . . . ?
C7 C2 C3 C4 2.2(5) . . . . ?
C12 C5 C6 C7 -177.5(3) . . . . ?
C16 C17 C18 C19 -3.6(5) . . . . ?
C16 C21 C22 C23 -60.1(4) . . . . ?
C16 C21 C22 C24 60.7(4) . . . . ?
C16 C21 C22 C25 -179.1(3) . . . . ?
C17 C1 C3 C2 -125.9(3) . . . . ?
C17 C1 C3 C4 51.0(4) . . . . ?
C17 C1 C31 C30 98.5(3) . . . . ?
C17 C1 C31 C32 -80.1(4) . . . . ?
C17 C16 C21 C20 -1.3(4) . . . . ?
C17 C16 C21 C22 176.7(3) . . . . ?
C17 C18 C19 C20 1.9(5) . . . . ?
C17 C18 C19 C26 -178.9(3) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C18 C19 C26 C27 -71.3(4) . . . . ?
C18 C19 C26 C28 47.9(4) . . . . ?
C18 C19 C26 C29 167.6(3) . . . . ?
C19 C20 C21 C16 -0.3(5) . . . . ?
C19 C20 C21 C22 -178.4(3) . . . . ?
C20 C19 C26 C27 107.8(4) . . . . ?
C20 C19 C26 C28 -133.0(3) . . . . ?
C20 C19 C26 C29 -13.4(5) . . . . ?
C20 C21 C22 C23 117.9(3) . . . . ?
C20 C21 C22 C24 -121.3(3) . . . . ?
C20 C21 C22 C25 -1.1(4) . . . . ?
C21 C16 C17 C1 -176.1(3) . . . . ?
C21 C16 C17 C18 3.2(4) . . . . ?
C26 C19 C20 C21 -179.0(3) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C30 C35 C36 C37 -55.7(4) . . . . ?
C30 C35 C36 C38 64.4(4) . . . . ?
C30 C35 C36 C39 -175.5(3) . . . . ?
C31 C1 C3 C2 105.2(3) . . . . ?
C31 C1 C3 C4 -77.9(4) . . . . ?
C31 C1 C17 C16 -115.4(3) . . . . ?
C31 C1 C17 C18 65.3(4) . . . . ?
C31 C30 C35 C34 1.4(5) . . . . ?
C31 C30 C35 C36 -175.4(3) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C31 C32 C33 C40 -179.2(3) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C32 C33 C40 C41 -121.7(4) . . . . ?
C32 C33 C40 C42 -2.5(5) . . . . ?
C32 C33 C40 C43 118.3(4) . . . . ?
C33 C34 C35 C30 -1.0(5) . . . . ?
C33 C34 C35 C36 175.8(3) . . . . ?
C34 C33 C40 C41 58.3(4) . . . . ?
C34 C33 C40 C42 177.6(3) . . . . ?
C34 C33 C40 C43 -61.6(5) . . . . ?
C34 C35 C36 C37 127.7(3) . . . . ?
C34 C35 C36 C38 -112.3(4) . . . . ?
C34 C35 C36 C39 7.8(5) . . . . ?
C35 C30 C31 C1 -179.5(3) . . . . ?
C35 C30 C31 C32 -0.8(5) . . . . ?
C40 C33 C34 C35 179.9(3) . . . . ?
C44 C45 C46 C47 -1.6(5) . . . . ?
C44 C49 C50 C51 -173.1(3) . . . . ?
C45 C44 C49 C48 17.7(5) . . . . ?
C45 C44 C49 C50 -164.0(3) . . . . ?
C45 C46 C47 C48 9.3(6) . . . . ?
C45 C46 C47 K1 -87.0(4) . . . . ?
C46 C47 C48 C49 -3.3(5) . . . . ?
C46 C47 C48 C53 173.5(4) . . . . ?
C46 C47 C48 K1 -103.2(4) . . . . ?
C47 C48 C49 C44 -10.0(5) . . . . ?
C47 C48 C49 C50 171.6(3) . . . . ?
C47 C48 C53 C52 -174.9(4) . . . . ?
C48 C49 C50 C51 5.3(5) . . . . ?
C49 C44 C45 Ti1 -112.5(3) . . . . ?
C49 C44 C45 C46 -11.8(5) . . . . ?
C49 C48 C53 C52 1.8(5) . . . . ?
C49 C50 C51 C52 -1.6(6) . . . . ?
C50 C51 C52 C53 -2.2(6) . . . . ?
C51 C52 C53 C48 2.0(6) . . . . ?
C53 C48 C49 C44 173.1(3) . . . . ?
C53 C48 C49 C50 -5.3(5) . . . . ?
K1 O2 C30 C31 -93.8(3) . . . . ?
K1 O2 C30 C35 88.5(3) . . . . ?
K1 O3 C16 C17 93.9(3) . . . . ?
K1 O3 C16 C21 -85.6(3) . . . . ?
K1 C16 C17 C1 66.2(3) . . . . ?
K1 C16 C17 C18 -114.5(3) . . . . ?
K1 C16 C21 C20 118.2(3) . . . . ?
K1 C16 C21 C22 -63.8(3) . . . . ?
K1 C30 C31 C1 -48.0(3) . . . . ?
K1 C30 C31 C32 130.7(3) . . . . ?
K1 C30 C35 C34 -130.6(3) . . . . ?
K1 C30 C35 C36 52.7(3) . . . . ?
K1 C47 C48 C49 99.9(3) . . . . ?
K1 C47 C48 C53 -83.3(3) . . . . ?
K1 C48 C49 C44 62.6(3) . . . . ?
K1 C48 C49 C50 -115.8(3) . . . . ?
K1 C48 C53 C52 118.4(3) . . . . ?
K1 O4 C54 C55 177.6(14) . . . . ?
K1 O4 C57 C56 178.9(17) . . . . ?
K1 O104 C154 C155 169.1(8) . . . . ?
K1 O104 C157 C156 -159.6(12) . . . . ?
K1 C154 C155 C156 16(2) . . . . ?
K1 O5 C58 C59 159.6(13) . . . . ?
K1 O5 C61 C60 -138.7(13) . . . . ?
K1 O105 C158 C159 107.1(15) . . . . ?
K1 O105 C161 C160 -131.6(10) . . . . ?
O4 C54 C55 C56 0(2) . . . . ?
C54 O4 C57 C56 -10(3) . . . . ?
C54 C55 C56 C57 -6(3) . . . . ?
C55 C56 C57 O4 10(3) . . . . ?
C57 O4 C54 C55 6(3) . . . . ?
O104 C154 C155 C156 -2.8(15) . . . . ?
C154 O104 C157 C156 23.6(16) . . . . ?
C154 C155 C156 C157 16.7(15) . . . . ?
C155 C156 C157 O104 -25.2(16) . . . . ?
C157 O104 C154 K1 177.8(15) . . . . ?
C157 O104 C154 C155 -13.1(15) . . . . ?
O5 C58 C59 C60 -33(3) . . . . ?
C58 O5 C61 C60 8(3) . . . . ?
C58 C59 C60 C61 37.5(15) . . . . ?
C59 C60 C61 O5 -29(2) . . . . ?
C61 O5 C58 C59 15(3) . . . . ?
O105 C158 C159 C160 26(3) . . . . ?
C158 O105 C161 C160 17(3) . . . . ?
C158 C159 C160 C161 -15.0(16) . . . . ?
C159 C160 C161 O105 -0.7(18) . . . . ?
C161 O105 C158 C159 -28(3) . . . . ?
K2 N1 C62 C63 -47.4(3) . . . . ?
K2 N1 C68 C69 -46.4(3) . . . . ?
K2 N1 C74 C75 -47.3(3) . . . . ?
K2 N2 C67 C66 -45.0(4) . . . . ?
K2 N2 C73 C72 -46.7(4) . . . . ?
K2 N2 C79 C78 -46.7(4) . . . . ?
K2 O6 C64 C65 45.0(3) . . . . ?
K2 O7 C66 C67 -50.0(4) . . . . ?
K2 O8 C70 C71 36.2(3) . . . . ?
K2 O9 C72 C73 -45.2(4) . . . . ?
K2 O10 C76 C77 45.9(3) . . . . ?
K2 O11 C78 C79 -46.9(4) . . . . ?
N1 C62 C63 O6 60.5(4) . . . . ?
N1 C68 C69 O8 62.2(4) . . . . ?
N1 C74 C75 O10 65.4(4) . . . . ?
C62 N1 C68 C69 -166.4(3) . . . . ?
C62 N1 C74 C75 74.0(4) . . . . ?
C62 C63 O6 K2 -42.2(3) . . . . ?
C62 C63 O6 C64 176.8(3) . . . . ?
C63 O6 C64 C65 -172.4(3) . . . . ?
O6 C64 C65 O7 -58.9(4) . . . . ?
C64 C65 O7 K2 45.7(3) . . . . ?
C64 C65 O7 C66 -179.8(3) . . . . ?
C65 O7 C66 C67 173.6(3) . . . . ?
O7 C66 C67 N2 66.4(4) . . . . ?
C67 N2 C73 C72 72.6(4) . . . . ?
C67 N2 C79 C78 -164.4(3) . . . . ?
C68 N1 C62 C63 70.6(4) . . . . ?
C68 N1 C74 C75 -165.2(3) . . . . ?
C68 C69 O8 K2 -42.9(3) . . . . ?
C68 C69 O8 C70 166.4(3) . . . . ?
C69 O8 C70 C71 -174.3(3) . . . . ?
O8 C70 C71 O9 -59.1(4) . . . . ?
C70 C71 O9 K2 54.0(3) . . . . ?
C70 C71 O9 C72 -175.0(3) . . . . ?
C71 O9 C72 C73 -174.6(3) . . . . ?
O9 C72 C73 N2 63.9(4) . . . . ?
C73 N2 C67 C66 -165.7(3) . . . . ?
C73 N2 C79 C78 75.0(4) . . . . ?
C74 N1 C62 C63 -168.1(3) . . . . ?
C74 N1 C68 C69 73.0(4) . . . . ?
C74 C75 O10 K2 -47.1(3) . . . . ?
C74 C75 O10 C76 176.1(3) . . . . ?
C75 O10 C76 C77 -177.6(3) . . . . ?
O10 C76 C77 O11 -62.9(4) . . . . ?
C76 C77 O11 K2 49.8(3) . . . . ?
C76 C77 O11 C78 -177.0(3) . . . . ?
C77 O11 C78 C79 179.2(3) . . . . ?
O11 C78 C79 N2 65.6(4) . . . . ?
C79 N2 C67 C66 73.8(4) . . . . ?
C79 N2 C73 C72 -167.8(3) . . . . ?

_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 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.894
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_o3ctianth_1st
_database_code_depnum_ccdc_archive 'CCDC 1829606'
_audit_update_record             
;
2018-03-14 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2017-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C138 H200 K4 O18 Ti2)'
_chemical_formula_sum            'C69 H100 K2 O9 Ti'
_chemical_formula_weight         1199.61
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   17.8325(3)
_cell_length_b                   18.9575(4)
_cell_length_c                   40.3110(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13627.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    45080
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.2350
_cell_measurement_theta_min      2.8730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            'bluish violet'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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
_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_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      1.036
_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
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.915(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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_o3ctianth_3rd_dme
_database_code_depnum_ccdc_archive 'CCDC 1829608'
_audit_update_record             
;
2018-03-14 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2017-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C61 H80 K O5 Ti, C16 H40 K O8, C61 H77.8 K O5 Ti, C12 H30 K O6'
_chemical_formula_sum            'C150 H230 K4 O24 Ti2'
_chemical_formula_weight         2669.59
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   18.2683(8)
_cell_length_b                   20.1451(8)
_cell_length_c                   20.8247(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.267(4)
_cell_angle_gamma                90
_cell_volume                     7516.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22932
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.8850
_cell_measurement_theta_min      3.0860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97719
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_unetI/netI     0.1689
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            91218
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         3.193
_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 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   32.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   32.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50   32.00    --  -20.00  45.00 180.00  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      0.0228329000
_diffrn_orient_matrix_UB_12      0.0156693000
_diffrn_orient_matrix_UB_13      -0.0194224000
_diffrn_orient_matrix_UB_21      0.0203718000
_diffrn_orient_matrix_UB_22      -0.0299085000
_diffrn_orient_matrix_UB_23      -0.0005364000
_diffrn_orient_matrix_UB_31      -0.0251241000
_diffrn_orient_matrix_UB_32      -0.0099838000
_diffrn_orient_matrix_UB_33      -0.0287838000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                19280
_reflns_number_total             33702
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1787
_refine_ls_number_reflns         33702
_refine_ls_number_restraints     2007
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.000
_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)+(0.0680P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1618
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.20353(6) 0.14457(6) 0.39442(6) 0.0129(3) Uani 1 1 d . . . . .
O1 O 0.1186(3) 0.0869(2) 0.3996(2) 0.0210(12) Uani 1 1 d . . . . .
O2 O 0.3002(2) 0.0991(2) 0.4021(2) 0.0158(11) Uani 1 1 d . . . . .
O3 O 0.2163(2) 0.2325(2) 0.4383(2) 0.0162(11) Uani 1 1 d . . . . .
C1 C 0.2292(4) 0.1149(3) 0.5007(3) 0.0123(14) Uani 1 1 d . U . . .
C2 C 0.1020(4) 0.0718(3) 0.4585(3) 0.0134(14) Uani 1 1 d . U . . .
C3 C 0.1566(4) 0.0861(3) 0.5138(3) 0.0122(14) Uani 1 1 d . U . . .
C4 C 0.1400(4) 0.0754(3) 0.5761(3) 0.0141(14) Uani 1 1 d . U . . .
H4 H 0.1758 0.0854 0.6131 0.017 Uiso 1 1 calc R . . . .
C5 C 0.0709(4) 0.0502(3) 0.5835(3) 0.0169(15) Uani 1 1 d . U . . .
C6 C 0.0204(4) 0.0346(3) 0.5269(3) 0.0161(15) Uani 1 1 d . U . . .
H6 H -0.0254 0.0170 0.5313 0.019 Uiso 1 1 calc R . . . .
C7 C 0.0335(4) 0.0437(3) 0.4638(3) 0.0141(14) Uani 1 1 d . U . . .
C8 C -0.0247(4) 0.0251(4) 0.4031(3) 0.0206(15) Uani 1 1 d . U . . .
C9 C -0.0523(4) 0.0878(4) 0.3631(4) 0.0306(19) Uani 1 1 d . U . . .
H9A H -0.0718 0.1189 0.3904 0.046 Uiso 1 1 calc GR . . . .
H9B H -0.0909 0.0758 0.3267 0.046 Uiso 1 1 calc GR . . . .
H9C H -0.0115 0.1077 0.3472 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.0096(4) -0.0234(4) 0.3603(4) 0.0311(19) Uani 1 1 d . U . . .
H10S H 0.0513 -0.0027 0.3466 0.047 Uiso 1 1 calc GR . . . .
H10T H -0.0273 -0.0352 0.3226 0.047 Uiso 1 1 calc GR . . . .
H10U H 0.0262 -0.0626 0.3851 0.047 Uiso 1 1 calc GR . . . .
C11 C -0.0941(4) -0.0083(4) 0.4206(4) 0.0271(18) Uani 1 1 d . U . . .
H11P H -0.0798 -0.0494 0.4429 0.041 Uiso 1 1 calc GR . . . .
H11Q H -0.1300 -0.0168 0.3813 0.041 Uiso 1 1 calc GR . . . .
H11R H -0.1156 0.0205 0.4486 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.0498(4) 0.0403(4) 0.6507(3) 0.0220(16) Uani 1 1 d . U . . .
C13 C 0.1168(5) 0.0476(5) 0.7063(4) 0.043(2) Uani 1 1 d . U . . .
H13K H 0.1542 0.0156 0.7011 0.064 Uiso 1 1 calc GR . . . .
H13L H 0.1016 0.0403 0.7473 0.064 Uiso 1 1 calc GR . . . .
H13M H 0.1371 0.0915 0.7056 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.0172(5) -0.0285(4) 0.6567(4) 0.038(2) Uani 1 1 d . U . . .
H14A H -0.0258 -0.0346 0.6225 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.0030 -0.0327 0.6985 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.0540 -0.0616 0.6528 0.057 Uiso 1 1 calc GR . . . .
C15 C -0.0083(5) 0.0915(5) 0.6586(4) 0.045(2) Uani 1 1 d . U . . .
H15A H 0.0096 0.1349 0.6508 0.068 Uiso 1 1 calc GR . . . .
H15B H -0.0179 0.0893 0.7022 0.068 Uiso 1 1 calc GR . . . .
H15C H -0.0536 0.0827 0.6277 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.3276(4) 0.0602(3) 0.4544(3) 0.0175(15) Uani 1 1 d . U . . .
C17 C 0.2923(4) 0.0640(3) 0.5081(3) 0.0145(14) Uani 1 1 d . U . . .
C18 C 0.3186(4) 0.0253(3) 0.5626(3) 0.0167(15) Uani 1 1 d . U . . .
H18 H 0.2947 0.0276 0.5981 0.020 Uiso 1 1 calc R . . . .
C19 C 0.3802(4) -0.0175(3) 0.5661(4) 0.0197(15) Uani 1 1 d . U . . .
C20 C 0.4121(4) -0.0198(4) 0.5103(4) 0.0232(16) Uani 1 1 d . U . . .
H20 H 0.4527 -0.0479 0.5113 0.028 Uiso 1 1 calc R . . . .
C21 C 0.3876(4) 0.0167(4) 0.4536(4) 0.0218(15) Uani 1 1 d . U . . .
C22 C 0.4238(4) 0.0105(4) 0.3933(4) 0.0309(17) Uani 1 1 d . U . . .
C23 C 0.4560(4) 0.0780(4) 0.3772(4) 0.0332(19) Uani 1 1 d . U . . .
H23A H 0.4159 0.1090 0.3641 0.050 Uiso 1 1 calc GR . . . .
H23B H 0.4827 0.0724 0.3422 0.050 Uiso 1 1 calc GR . . . .
H23C H 0.4892 0.0946 0.4153 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.3669(5) -0.0134(4) 0.3343(4) 0.040(2) Uani 1 1 d . U . . .
H24A H 0.3475 -0.0557 0.3441 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.3906 -0.0178 0.2972 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.3269 0.0181 0.3245 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.4891(5) -0.0392(4) 0.4042(4) 0.045(2) Uani 1 1 d . U . . .
H25A H 0.5213 -0.0305 0.4456 0.068 Uiso 1 1 calc GR . . . .
H25B H 0.5169 -0.0345 0.3698 0.068 Uiso 1 1 calc GR . . . .
H25C H 0.4700 -0.0836 0.4039 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.4126(4) -0.0548(4) 0.6285(4) 0.0279(17) Uani 1 1 d . U . . .
C27 C 0.4614(5) -0.0072(5) 0.6748(4) 0.045(2) Uani 1 1 d . U . . .
H27A H 0.5012 0.0085 0.6548 0.068 Uiso 1 1 calc GR . . . .
H27B H 0.4818 -0.0298 0.7148 0.068 Uiso 1 1 calc GR . . . .
H27C H 0.4319 0.0298 0.6839 0.068 Uiso 1 1 calc GR . . . .
C28 C 0.3523(4) -0.0822(4) 0.6617(4) 0.037(2) Uani 1 1 d . U . . .
H28A H 0.3239 -0.0463 0.6747 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.3749 -0.1073 0.6996 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.3198 -0.1106 0.6318 0.056 Uiso 1 1 calc GR . . . .
C29 C 0.4629(5) -0.1126(5) 0.6148(4) 0.053(2) Uani 1 1 d . U . . .
H29A H 0.4360 -0.1399 0.5803 0.080 Uiso 1 1 calc GR . . . .
H29B H 0.4773 -0.1388 0.6537 0.080 Uiso 1 1 calc GR . . . .
H29C H 0.5067 -0.0951 0.6018 0.080 Uiso 1 1 calc GR . . . .
C30 C 0.2040(5) 0.1312(4) 0.2821(3) 0.0254(17) Uani 1 1 d . U . . .
C31 C 0.2403(4) 0.2374(3) 0.5039(3) 0.0129(13) Uani 1 1 d . U . . .
C32 C 0.2536(4) 0.1781(3) 0.5395(3) 0.0130(14) Uani 1 1 d . U . . .
C33 C 0.2851(4) 0.1801(3) 0.6060(3) 0.0142(15) Uani 1 1 d . U . . .
H33 H 0.2952 0.1405 0.6290 0.017 Uiso 1 1 calc R . . . .
C34 C 0.3016(4) 0.2398(3) 0.6387(3) 0.0184(15) Uani 1 1 d . U . . .
C35 C 0.2860(4) 0.2979(4) 0.6025(4) 0.0203(16) Uani 1 1 d . U . . .
H35 H 0.2979 0.3382 0.6239 0.024 Uiso 1 1 calc R . . . .
C36 C 0.2536(4) 0.2994(3) 0.5360(3) 0.0155(14) Uani 1 1 d . U . . .
C37 C 0.2340(4) 0.3654(3) 0.5001(3) 0.0173(15) Uani 1 1 d . U . . .
C38 C 0.2820(4) 0.3761(4) 0.4479(4) 0.0215(16) Uani 1 1 d . U . . .
H38A H 0.3339 0.3750 0.4683 0.032 Uiso 1 1 calc GR . . . .
H38B H 0.2704 0.4184 0.4272 0.032 Uiso 1 1 calc GR . . . .
H38C H 0.2718 0.3416 0.4156 0.032 Uiso 1 1 calc GR . . . .
C39 C 0.1508(4) 0.3653(4) 0.4674(4) 0.0240(17) Uani 1 1 d . U . . .
H39A H 0.1409 0.3289 0.4373 0.036 Uiso 1 1 calc GR . . . .
H39B H 0.1386 0.4063 0.4442 0.036 Uiso 1 1 calc GR . . . .
H39C H 0.1210 0.3608 0.5003 0.036 Uiso 1 1 calc GR . . . .
C40 C 0.2481(4) 0.4256(3) 0.5468(4) 0.0239(17) Uani 1 1 d . U . . .
H40A H 0.2205 0.4202 0.5812 0.036 Uiso 1 1 calc GR . . . .
H40B H 0.2323 0.4655 0.5229 0.036 Uiso 1 1 calc GR . . . .
H40C H 0.3004 0.4285 0.5654 0.036 Uiso 1 1 calc GR . . . .
C41 C 0.3326(5) 0.2431(4) 0.7130(4) 0.0333(18) Uani 1 1 d . U . . .
C42 C 0.2729(7) 0.2720(6) 0.7461(5) 0.087(3) Uani 1 1 d . U . . .
H42A H 0.2465 0.3063 0.7191 0.130 Uiso 1 1 calc GR . . . .
H42B H 0.2958 0.2904 0.7878 0.130 Uiso 1 1 calc GR . . . .
H42C H 0.2386 0.2377 0.7525 0.130 Uiso 1 1 calc GR . . . .
C43 C 0.3551(7) 0.1763(5) 0.7430(4) 0.069(3) Uani 1 1 d . U . . .
H43A H 0.3126 0.1473 0.7359 0.103 Uiso 1 1 calc GR . . . .
H43B H 0.3734 0.1814 0.7892 0.103 Uiso 1 1 calc GR . . . .
H43C H 0.3935 0.1576 0.7231 0.103 Uiso 1 1 calc GR . . . .
C44 C 0.3999(7) 0.2883(6) 0.7282(5) 0.090(4) Uani 1 1 d . U . . .
H44A H 0.4358 0.2751 0.7025 0.136 Uiso 1 1 calc GR . . . .
H44B H 0.4220 0.2851 0.7738 0.136 Uiso 1 1 calc GR . . . .
H44C H 0.3848 0.3333 0.7178 0.136 Uiso 1 1 calc GR . . . .
C45 C 0.2576(4) 0.1816(4) 0.3011(4) 0.0229(16) Uani 1 1 d . U . . .
C46 C 0.1318(4) 0.1461(4) 0.2866(3) 0.0244(17) Uani 1 1 d . U . . .
H46 H 0.0941 0.1146 0.2760 0.029 Uiso 1 1 calc R . . . .
C47 C 0.1160(4) 0.2101(4) 0.3076(3) 0.0228(16) Uani 1 1 d . U . . .
C48 C 0.1604(4) 0.2664(4) 0.2961(3) 0.0195(15) Uani 1 1 d . U . . .
C49 C 0.2364(4) 0.2516(4) 0.2918(3) 0.0210(15) Uani 1 1 d . U . . .
C50 C 0.2841(4) 0.3034(4) 0.2844(4) 0.0227(16) Uani 1 1 d . U . . .
H50 H 0.3336 0.2935 0.2833 0.027 Uiso 1 1 calc R . . . .
C51 C 0.1376(4) 0.3314(4) 0.2904(3) 0.0225(16) Uani 1 1 d . U . . .
H51 H 0.0884 0.3409 0.2926 0.027 Uiso 1 1 calc R . . . .
C52 C 0.1846(4) 0.3846(4) 0.2813(3) 0.0205(15) Uani 1 1 d . U . . .
C53 C 0.2611(4) 0.3700(4) 0.2787(3) 0.0212(16) Uani 1 1 d . U . . .
C54 C 0.3066(4) 0.4224(4) 0.2674(4) 0.0268(17) Uani 1 1 d . U . . .
H54 H 0.3568 0.4144 0.2680 0.032 Uiso 1 1 calc R . . . .
C55 C 0.2790(5) 0.4865(4) 0.2554(4) 0.0343(19) Uani 1 1 d . U . . .
H55 H 0.3102 0.5202 0.2462 0.041 Uiso 1 1 calc R . . . .
C56 C 0.2050(5) 0.5002(4) 0.2571(4) 0.0333(19) Uani 1 1 d . U . . .
H56 H 0.1864 0.5430 0.2488 0.040 Uiso 1 1 calc R . . . .
C57 C 0.1590(5) 0.4500(4) 0.2711(4) 0.0305(18) Uani 1 1 d . U . . .
H57 H 0.1100 0.4598 0.2739 0.037 Uiso 1 1 calc R . . . .
K1 K 0.16546(9) 0.26421(8) -0.02643(8) 0.0247(4) Uani 1 1 d . U . . .
C58 C 0.0735(7) 0.2920(7) -0.2015(6) 0.094(4) Uani 1 1 d . U . . .
H58A H 0.0475 0.3321 -0.2166 0.141 Uiso 1 1 calc GR . . . .
H58B H 0.0574 0.2569 -0.2322 0.141 Uiso 1 1 calc GR . . . .
H58C H 0.1262 0.2987 -0.1976 0.141 Uiso 1 1 calc GR . . . .
O4 O 0.0588(4) 0.2753(4) -0.1424(3) 0.0593(18) Uani 1 1 d . U . . .
C59 C -0.0170(6) 0.2678(7) -0.1438(6) 0.093(3) Uani 1 1 d . U . . .
H59A H -0.0418 0.2563 -0.1879 0.111 Uiso 1 1 calc R . . . .
H59B H -0.0373 0.3098 -0.1326 0.111 Uiso 1 1 calc R . . . .
O5 O 0.0002(4) 0.2316(4) -0.0330(4) 0.081(2) Uani 1 1 d . U . . .
C60 C -0.0335(7) 0.2146(8) -0.0967(7) 0.107(4) Uani 1 1 d . U . . .
H60A H -0.0870 0.2106 -0.1000 0.129 Uiso 1 1 calc R . . . .
H60B H -0.0146 0.1721 -0.1082 0.129 Uiso 1 1 calc R . . . .
C61 C -0.0300(7) 0.1866(6) 0.0078(7) 0.097(4) Uani 1 1 d . U . . .
H61A H -0.0108 0.1429 0.0032 0.146 Uiso 1 1 calc GR . . . .
H61B H -0.0834 0.1861 -0.0049 0.146 Uiso 1 1 calc GR . . . .
H61C H -0.0160 0.2005 0.0526 0.146 Uiso 1 1 calc GR . . . .
C62 C 0.1953(7) 0.1312(5) -0.1395(5) 0.073(3) Uani 1 1 d . U . . .
H62A H 0.1672 0.1607 -0.1712 0.110 Uiso 1 1 calc GR . . . .
H62B H 0.1862 0.0861 -0.1540 0.110 Uiso 1 1 calc GR . . . .
H62C H 0.2476 0.1409 -0.1345 0.110 Uiso 1 1 calc GR . . . .
O6 O 0.1728(4) 0.1398(3) -0.0780(3) 0.0463(16) Uani 1 1 d . U . . .
C63 C 0.2012(5) 0.0881(4) -0.0346(4) 0.0316(18) Uani 1 1 d . U . . .
H63A H 0.2552 0.0904 -0.0237 0.038 Uiso 1 1 calc R . . . .
H63B H 0.1869 0.0454 -0.0546 0.038 Uiso 1 1 calc R . . . .
C64 C 0.1695(5) 0.0965(4) 0.0251(4) 0.0337(19) Uani 1 1 d . U . . .
H64A H 0.1155 0.0958 0.0135 0.040 Uiso 1 1 calc R . . . .
H64B H 0.1854 0.0600 0.0549 0.040 Uiso 1 1 calc R . . . .
O7 O 0.1934(3) 0.1574(3) 0.0566(2) 0.0341(13) Uani 1 1 d . U . . .
C65 C 0.1712(5) 0.1635(4) 0.1178(4) 0.042(2) Uani 1 1 d . U . . .
H65A H 0.1951 0.2014 0.1407 0.063 Uiso 1 1 calc GR . . . .
H65B H 0.1853 0.1242 0.1433 0.063 Uiso 1 1 calc GR . . . .
H65C H 0.1180 0.1689 0.1108 0.063 Uiso 1 1 calc GR . . . .
C66 C 0.1419(5) 0.4350(4) -0.0879(4) 0.045(2) Uani 1 1 d . U . . .
H66A H 0.1137 0.4231 -0.1302 0.067 Uiso 1 1 calc GR . . . .
H66B H 0.1628 0.4784 -0.0899 0.067 Uiso 1 1 calc GR . . . .
H66C H 0.1097 0.4349 -0.0565 0.067 Uiso 1 1 calc GR . . . .
O8 O 0.2001(3) 0.3884(3) -0.0687(3) 0.0398(14) Uani 1 1 d . U . . .
C67 C 0.2574(5) 0.3929(4) -0.1066(4) 0.041(2) Uani 1 1 d . U . . .
H67A H 0.2753 0.4383 -0.1064 0.050 Uiso 1 1 calc R . . . .
H67B H 0.2374 0.3804 -0.1516 0.050 Uiso 1 1 calc R . . . .
C68 C 0.3193(4) 0.3487(4) -0.0790(4) 0.0390(19) Uani 1 1 d . U . . .
H68A H 0.3591 0.3535 -0.1034 0.047 Uiso 1 1 calc R . . . .
H68B H 0.3388 0.3612 -0.0339 0.047 Uiso 1 1 calc R . . . .
O9 O 0.2954(3) 0.2813(3) -0.0813(3) 0.0353(13) Uani 1 1 d . U . . .
C69 C 0.3539(5) 0.2366(5) -0.0550(5) 0.049(2) Uani 1 1 d . U . . .
H69A H 0.3767 0.2506 -0.0116 0.074 Uiso 1 1 calc GR . . . .
H69B H 0.3906 0.2365 -0.0823 0.074 Uiso 1 1 calc GR . . . .
H69C H 0.3339 0.1928 -0.0532 0.074 Uiso 1 1 calc GR . . . .
C70 C 0.3382(5) 0.2798(5) 0.1216(5) 0.056(3) Uani 1 1 d . U . . .
H70A H 0.3164 0.2771 0.1599 0.085 Uiso 1 1 calc GR . . . .
H70B H 0.3842 0.3041 0.1318 0.085 Uiso 1 1 calc GR . . . .
H70C H 0.3478 0.2359 0.1074 0.085 Uiso 1 1 calc GR . . . .
O10 O 0.2873(3) 0.3134(3) 0.0701(3) 0.0386(14) Uani 1 1 d . U . . .
C71 C 0.2583(5) 0.3740(4) 0.0919(4) 0.0365(19) Uani 1 1 d . U . . .
H71A H 0.2447 0.4037 0.0548 0.044 Uiso 1 1 calc R . . . .
H71B H 0.2973 0.3954 0.1234 0.044 Uiso 1 1 calc R . . . .
C72 C 0.1935(4) 0.3637(4) 0.1219(4) 0.0353(19) Uani 1 1 d . U . . .
H72A H 0.2051 0.3308 0.1564 0.042 Uiso 1 1 calc R . . . .
H72B H 0.1808 0.4048 0.1413 0.042 Uiso 1 1 calc R . . . .
O11 O 0.1318(3) 0.3418(3) 0.0742(3) 0.0364(13) Uani 1 1 d . U . . .
C73 C 0.0701(5) 0.3270(4) 0.1041(4) 0.046(2) Uani 1 1 d . U . . .
H73A H 0.0272 0.3170 0.0708 0.069 Uiso 1 1 calc GR . . . .
H73B H 0.0594 0.3647 0.1289 0.069 Uiso 1 1 calc GR . . . .
H73C H 0.0819 0.2895 0.1326 0.069 Uiso 1 1 calc GR . . . .
K2 K 0.36616(8) 0.22291(8) 0.43184(8) 0.0260(4) Uani 1 1 d . U . . .
C74 C 0.4720(4) 0.3655(4) 0.4129(4) 0.0280(18) Uani 1 1 d D U . . .
H74A H 0.4987 0.3448 0.3828 0.042 Uiso 1 1 calc GR . . . .
H74B H 0.5000 0.4029 0.4331 0.042 Uiso 1 1 calc GR . . . .
H74C H 0.4242 0.3802 0.3896 0.042 Uiso 1 1 calc GR . . . .
O12 O 0.4621(3) 0.3189(2) 0.4620(2) 0.0244(12) Uani 1 1 d D U . . .
C75 C 0.5304(4) 0.2967(4) 0.5004(4) 0.0274(17) Uani 1 1 d D U . . .
H75A H 0.5607 0.3347 0.5175 0.033 Uiso 1 1 calc R . . . .
H75B H 0.5576 0.2709 0.4735 0.033 Uiso 1 1 calc R . . . .
C76 C 0.5154(4) 0.2552(3) 0.5556(4) 0.0281(17) Uani 1 1 d D U . . .
H76A H 0.5619 0.2458 0.5856 0.034 Uiso 1 1 calc R . . . .
H76B H 0.4831 0.2792 0.5794 0.034 Uiso 1 1 calc R . . . .
O13 O 0.4808(3) 0.1950(2) 0.5310(2) 0.0280(12) Uani 1 1 d D U . . .
C77 C 0.4736(4) 0.1495(4) 0.5814(4) 0.0316(19) Uani 1 1 d D U . . .
H77A H 0.4400 0.1674 0.6071 0.047 Uiso 1 1 calc GR . . . .
H77B H 0.5216 0.1422 0.6088 0.047 Uiso 1 1 calc GR . . . .
H77C H 0.4542 0.1082 0.5623 0.047 Uiso 1 1 calc GR . . . .
Ti2 Ti 0.73784(6) 0.36037(6) 0.60485(6) 0.0131(3) Uani 1 1 d . . . . .
O14 O 0.6490(2) 0.4166(2) 0.5942(2) 0.0167(11) Uani 1 1 d . . . . .
O15 O 0.7410(2) 0.2721(2) 0.5639(2) 0.0155(11) Uani 1 1 d . . . . .
O16 O 0.8343(2) 0.4051(2) 0.6010(2) 0.0146(11) Uani 1 1 d . . . . .
C78 C 0.7204(4) 0.3877(3) 0.4987(3) 0.0132(14) Uani 1 1 d . U . . .
C79 C 0.8498(4) 0.4233(3) 0.5424(3) 0.0156(14) Uani 1 1 d . U . . .
C80 C 0.7948(4) 0.4125(3) 0.4860(3) 0.0145(14) Uani 1 1 d . U . . .
C81 C 0.8126(4) 0.4261(3) 0.4257(3) 0.0142(14) Uani 1 1 d . U . . .
H81 H 0.7762 0.4186 0.3884 0.017 Uiso 1 1 calc R . . . .
C82 C 0.8810(4) 0.4503(3) 0.4175(3) 0.0156(14) Uani 1 1 d . U . . .
C83 C 0.9337(4) 0.4611(3) 0.4753(3) 0.0169(15) Uani 1 1 d . U . . .
H83 H 0.9803 0.4772 0.4714 0.020 Uiso 1 1 calc R . . . .
C84 C 0.9210(4) 0.4494(3) 0.5380(3) 0.0135(14) Uani 1 1 d . U . . .
C85 C 0.9801(4) 0.4658(4) 0.5995(3) 0.0187(15) Uani 1 1 d . U . . .
C86 C 0.9472(4) 0.5179(4) 0.6388(4) 0.0234(17) Uani 1 1 d . U . . .
H86A H 0.9326 0.5561 0.6118 0.035 Uiso 1 1 calc GR . . . .
H86B H 0.9840 0.5305 0.6763 0.035 Uiso 1 1 calc GR . . . .
H86C H 0.9044 0.4998 0.6529 0.035 Uiso 1 1 calc GR . . . .
C87 C 1.0518(4) 0.4938(4) 0.5818(4) 0.0253(17) Uani 1 1 d . U . . .
H87A H 1.0726 0.4616 0.5564 0.038 Uiso 1 1 calc GR . . . .
H87B H 1.0873 0.5034 0.6211 0.038 Uiso 1 1 calc GR . . . .
H87C H 1.0404 0.5337 0.5567 0.038 Uiso 1 1 calc GR . . . .
C88 C 1.0009(4) 0.4041(4) 0.6423(4) 0.0281(18) Uani 1 1 d . U . . .
H88A H 0.9564 0.3845 0.6520 0.042 Uiso 1 1 calc GR . . . .
H88B H 1.0335 0.4166 0.6824 0.042 Uiso 1 1 calc GR . . . .
H88C H 1.0256 0.3726 0.6194 0.042 Uiso 1 1 calc GR . . . .
C89 C 0.9007(4) 0.4632(4) 0.3505(3) 0.0212(16) Uani 1 1 d . U . . .
C90 C 0.8347(4) 0.4531(5) 0.2950(4) 0.036(2) Uani 1 1 d . U . . .
H90A H 0.8184 0.4078 0.2946 0.054 Uiso 1 1 calc GR . . . .
H90B H 0.8491 0.4632 0.2541 0.054 Uiso 1 1 calc GR . . . .
H90C H 0.7947 0.4819 0.3009 0.054 Uiso 1 1 calc GR . . . .
C91 C 0.9275(5) 0.5356(4) 0.3466(4) 0.036(2) Uani 1 1 d . U . . .
H91A H 0.8874 0.5654 0.3497 0.054 Uiso 1 1 calc GR . . . .
H91B H 0.9432 0.5424 0.3057 0.054 Uiso 1 1 calc GR . . . .
H91C H 0.9687 0.5439 0.3821 0.054 Uiso 1 1 calc GR . . . .
C92 C 0.9650(4) 0.4173(4) 0.3395(4) 0.034(2) Uani 1 1 d . U . . .
H92A H 1.0076 0.4241 0.3740 0.051 Uiso 1 1 calc GR . . . .
H92B H 0.9780 0.4276 0.2981 0.051 Uiso 1 1 calc GR . . . .
H92C H 0.9492 0.3719 0.3395 0.051 Uiso 1 1 calc GR . . . .
C93 C 0.7130(4) 0.2650(3) 0.4983(3) 0.0140(14) Uani 1 1 d . U . . .
C94 C 0.6987(4) 0.3240(3) 0.4612(3) 0.0135(14) Uani 1 1 d . U . . .
C95 C 0.6663(4) 0.3192(3) 0.3959(3) 0.0163(15) Uani 1 1 d . U . . .
H95 H 0.6545 0.3581 0.3721 0.020 Uiso 1 1 calc R . . . .
C96 C 0.6504(4) 0.2586(3) 0.3638(4) 0.0230(16) Uani 1 1 d D U . . .
C97 C 0.6671(4) 0.2019(4) 0.4018(4) 0.0212(16) Uani 1 1 d . U . . .
H97 H 0.6565 0.1609 0.3815 0.025 Uiso 1 1 calc R . . . .
C98 C 0.6988(4) 0.2023(3) 0.4684(4) 0.0156(14) Uani 1 1 d . U . . .
C99 C 0.7157(4) 0.1367(3) 0.5069(4) 0.0233(16) Uani 1 1 d . U . . .
C100 C 0.6654(4) 0.1311(4) 0.5569(4) 0.0275(18) Uani 1 1 d . U . . .
H10A H 0.6721 0.1693 0.5850 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.6781 0.0918 0.5827 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.6143 0.1286 0.5346 0.041 Uiso 1 1 calc GR . . . .
C101 C 0.7972(4) 0.1340(4) 0.5427(4) 0.0263(18) Uani 1 1 d . U . . .
H10D H 0.8292 0.1430 0.5123 0.039 Uiso 1 1 calc GR . . . .
H10E H 0.8080 0.0906 0.5612 0.039 Uiso 1 1 calc GR . . . .
H10F H 0.8054 0.1666 0.5770 0.039 Uiso 1 1 calc GR . . . .
C102 C 0.7018(5) 0.0762(4) 0.4620(4) 0.0289(19) Uani 1 1 d . U . . .
H10G H 0.6503 0.0751 0.4405 0.043 Uiso 1 1 calc GR . . . .
H10H H 0.7137 0.0365 0.4874 0.043 Uiso 1 1 calc GR . . . .
H10I H 0.7327 0.0789 0.4297 0.043 Uiso 1 1 calc GR . . . .
C103 C 0.6163(5) 0.2543(4) 0.2907(4) 0.023(2) Uani 0.755(9) 1 d D U P A 1
C104 C 0.5327(6) 0.2234(6) 0.2850(6) 0.050(3) Uani 0.755(9) 1 d D U P A 1
H10J H 0.5363 0.1772 0.2965 0.075 Uiso 0.755(9) 1 calc GR . P A 1
H10K H 0.5054 0.2282 0.2409 0.075 Uiso 0.755(9) 1 calc GR . P A 1
H10L H 0.5071 0.2467 0.3144 0.075 Uiso 0.755(9) 1 calc GR . P A 1
C105 C 0.5997(7) 0.3215(5) 0.2587(5) 0.046(3) Uani 0.755(9) 1 d D U P A 1
H10M H 0.5737 0.3484 0.2850 0.068 Uiso 0.755(9) 1 calc GR . P A 1
H10N H 0.5693 0.3158 0.2159 0.068 Uiso 0.755(9) 1 calc GR . P A 1
H10O H 0.6457 0.3428 0.2549 0.068 Uiso 0.755(9) 1 calc GR . P A 1
C106 C 0.6567(8) 0.2086(6) 0.2552(6) 0.057(3) Uani 0.755(9) 1 d D U P A 1
H10P H 0.7034 0.2282 0.2508 0.086 Uiso 0.755(9) 1 calc GR . P A 1
H10Q H 0.6272 0.1999 0.2126 0.086 Uiso 0.755(9) 1 calc GR . P A 1
H10R H 0.6660 0.1677 0.2791 0.086 Uiso 0.755(9) 1 calc GR . P A 1
C603 C 0.5943(13) 0.2347(11) 0.3073(11) 0.044(3) Uani 0.245(9) 1 d D U P A 2
C604 C 0.5335(14) 0.1918(15) 0.3370(16) 0.061(5) Uani 0.245(9) 1 d D U P A 2
C605 C 0.5464(14) 0.2878(12) 0.2680(12) 0.033(4) Uani 0.245(9) 1 d D U P A 2
C606 C 0.6176(18) 0.1839(13) 0.2611(12) 0.037(4) Uani 0.245(9) 1 d D U P A 2
C107 C 0.6234(4) 0.4509(3) 0.5389(3) 0.0151(15) Uani 1 1 d . U . . .
C108 C 0.5624(4) 0.4948(3) 0.5334(3) 0.0182(15) Uani 1 1 d . U . . .
C109 C 0.5434(4) 0.5300(3) 0.4749(3) 0.0185(15) Uani 1 1 d . U . . .
H109 H 0.5032 0.5590 0.4701 0.022 Uiso 1 1 calc R . . . .
C110 C 0.5813(4) 0.5242(3) 0.4229(3) 0.0153(14) Uani 1 1 d . U . . .
C111 C 0.6390(4) 0.4792(3) 0.4303(3) 0.0120(14) Uani 1 1 d . U . . .
H111 H 0.6646 0.4742 0.3961 0.014 Uiso 1 1 calc R . . . .
C112 C 0.6611(4) 0.4407(3) 0.4864(3) 0.0119(14) Uani 1 1 d . U . . .
C113 C 0.5187(4) 0.5020(3) 0.5889(3) 0.0212(15) Uani 1 1 d . U . . .
C114 C 0.4901(4) 0.4349(4) 0.6063(4) 0.0294(18) Uani 1 1 d . U . . .
H11A H 0.4572 0.4168 0.5687 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.4635 0.4400 0.6414 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.5315 0.4053 0.6196 0.044 Uiso 1 1 calc GR . . . .
C115 C 0.4517(4) 0.5496(4) 0.5704(4) 0.0343(19) Uani 1 1 d . U . . .
H11D H 0.4693 0.5928 0.5612 0.051 Uiso 1 1 calc GR . . . .
H11E H 0.4258 0.5526 0.6062 0.051 Uiso 1 1 calc GR . . . .
H11F H 0.4184 0.5330 0.5324 0.051 Uiso 1 1 calc GR . . . .
C116 C 0.5706(4) 0.5327(4) 0.6490(4) 0.0314(19) Uani 1 1 d . U . . .
H11G H 0.6135 0.5048 0.6621 0.047 Uiso 1 1 calc GR . . . .
H11H H 0.5442 0.5365 0.6845 0.047 Uiso 1 1 calc GR . . . .
H11I H 0.5864 0.5760 0.6379 0.047 Uiso 1 1 calc GR . . . .
C117 C 0.5550(4) 0.5643(3) 0.3603(3) 0.0220(15) Uani 1 1 d D U . . .
C118 C 0.4776(4) 0.5402(4) 0.3260(4) 0.035(2) Uani 1 1 d D U . . .
H11J H 0.4793 0.4933 0.3181 0.053 Uiso 1 1 calc GR . . . .
H11K H 0.4630 0.5631 0.2851 0.053 Uiso 1 1 calc GR . . . .
H11L H 0.4421 0.5491 0.3534 0.053 Uiso 1 1 calc GR . . . .
C119 C 0.5508(4) 0.6384(3) 0.3768(4) 0.0312(18) Uani 1 1 d D U . . .
H11M H 0.5157 0.6447 0.4050 0.047 Uiso 1 1 calc GR . . . .
H11N H 0.5349 0.6632 0.3371 0.047 Uiso 1 1 calc GR . . . .
H11O H 0.5991 0.6536 0.3984 0.047 Uiso 1 1 calc GR . . . .
C120 C 0.6074(4) 0.5561(4) 0.3110(3) 0.0292(18) Uani 1 1 d D U . . .
H12A H 0.6562 0.5722 0.3302 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.5881 0.5809 0.2720 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.6105 0.5100 0.3001 0.044 Uiso 1 1 calc GR . . . .
C121 C 0.8285(5) 0.2983(4) 0.7016(4) 0.0264(17) Uani 1 1 d . U . . .
C122 C 0.8086(5) 0.3638(4) 0.7164(3) 0.0253(17) Uani 1 1 d . U . . .
H122 H 0.8449 0.3964 0.7276 0.030 Uiso 1 1 calc R . . . .
C123 C 0.7344(4) 0.3781(4) 0.7140(3) 0.0223(16) Uani 1 1 d . U . . .
C124 C 0.6827(5) 0.3243(4) 0.6949(4) 0.0209(16) Uani 1 1 d . U . . .
C125 C 0.7052(4) 0.2567(4) 0.7111(3) 0.0175(15) Uani 1 1 d . U . . .
C126 C 0.7826(4) 0.2426(4) 0.7138(3) 0.0189(15) Uani 1 1 d . U . . .
C127 C 0.8087(4) 0.1791(4) 0.7264(4) 0.0251(17) Uani 1 1 d . U . . .
H127 H 0.8591 0.1701 0.7283 0.030 Uiso 1 1 calc R . . . .
C128 C 0.7589(4) 0.1260(4) 0.7366(3) 0.0227(16) Uani 1 1 d . U . . .
C129 C 0.6831(4) 0.1405(4) 0.7351(4) 0.0237(16) Uani 1 1 d . U . . .
C130 C 0.6568(4) 0.2074(4) 0.7220(3) 0.0194(16) Uani 1 1 d . U . . .
H130 H 0.6069 0.2174 0.7209 0.023 Uiso 1 1 calc R . . . .
C131 C 0.6349(5) 0.0890(4) 0.7466(4) 0.0288(18) Uani 1 1 d . U . . .
H131 H 0.5848 0.0985 0.7453 0.035 Uiso 1 1 calc R . . . .
C132 C 0.6599(5) 0.0256(4) 0.7596(4) 0.038(2) Uani 1 1 d . U . . .
H132 H 0.6274 -0.0078 0.7672 0.045 Uiso 1 1 calc R . . . .
C133 C 0.7359(5) 0.0116(4) 0.7612(4) 0.038(2) Uani 1 1 d . U . . .
H133 H 0.7536 -0.0314 0.7702 0.045 Uiso 1 1 calc R . . . .
C134 C 0.7833(5) 0.0594(4) 0.7499(4) 0.0327(19) Uani 1 1 d . U . . .
H134 H 0.8330 0.0487 0.7507 0.039 Uiso 1 1 calc R . . . .
K3 K 0.88845(9) 0.27884(8) 0.56524(8) 0.0264(4) Uani 1 1 d . U . . .
C135 C 0.8598(4) 0.2533(4) 0.3926(4) 0.0292(19) Uani 1 1 d . U . . .
H13A H 0.8107 0.2391 0.3967 0.044 Uiso 1 1 calc GR . . . .
H13B H 0.8731 0.2325 0.3550 0.044 Uiso 1 1 calc GR . . . .
H13C H 0.8602 0.3007 0.3874 0.044 Uiso 1 1 calc GR . . . .
O17 O 0.9119(3) 0.2350(3) 0.4496(2) 0.0252(12) Uani 1 1 d . U . . .
C136 C 0.9861(4) 0.2522(4) 0.4453(4) 0.0294(17) Uani 1 1 d . U . . .
H13D H 0.9910 0.3001 0.4448 0.035 Uiso 1 1 calc R . . . .
H13E H 0.9974 0.2349 0.4049 0.035 Uiso 1 1 calc R . . . .
C137 C 1.0401(4) 0.2240(4) 0.5028(4) 0.0276(16) Uani 1 1 d . U . . .
H13F H 1.0309 0.1769 0.5068 0.033 Uiso 1 1 calc R . . . .
H13G H 1.0909 0.2296 0.4961 0.033 Uiso 1 1 calc R . . . .
O18 O 1.0312(3) 0.2574(3) 0.5609(3) 0.0284(13) Uani 1 1 d . U . . .
C138 C 1.0944(4) 0.2474(4) 0.6119(4) 0.0316(19) Uani 1 1 d . U . . .
H13H H 1.0865 0.2691 0.6510 0.047 Uiso 1 1 calc GR . . . .
H13I H 1.1379 0.2657 0.5990 0.047 Uiso 1 1 calc GR . . . .
H13J H 1.1016 0.2008 0.6201 0.047 Uiso 1 1 calc GR . . . .
K4 K 0.77181(10) 0.23748(8) 1.04665(9) 0.0330(4) Uani 1 1 d . U . . .
C139 C 0.7431(9) 0.0728(6) 1.1050(7) 0.128(4) Uani 1 1 d . U . . .
H13N H 0.7025 0.0867 1.1249 0.192 Uiso 1 1 calc GR . . . .
H13O H 0.7619 0.0309 1.1230 0.192 Uiso 1 1 calc GR . . . .
H13P H 0.7259 0.0683 1.0586 0.192 Uiso 1 1 calc GR . . . .
O19 O 0.8028(6) 0.1225(4) 1.1177(4) 0.113(3) Uani 1 1 d . U . . .
C140 C 0.8403(6) 0.1255(5) 1.1777(5) 0.070(3) Uani 1 1 d . U . . .
H14D H 0.8657 0.0834 1.1881 0.083 Uiso 1 1 calc R . . . .
H14E H 0.8050 0.1304 1.2067 0.083 Uiso 1 1 calc R . . . .
C141 C 0.8944(6) 0.1773(5) 1.1919(5) 0.064(3) Uani 1 1 d . U . . .
H14F H 0.9078 0.1828 1.2391 0.077 Uiso 1 1 calc R . . . .
H14G H 0.9389 0.1640 1.1765 0.077 Uiso 1 1 calc R . . . .
O20 O 0.8710(4) 0.2370(3) 1.1646(3) 0.067(2) Uani 1 1 d . U . . .
C142 C 0.9139(6) 0.2908(5) 1.1904(5) 0.070(3) Uani 1 1 d . U . . .
H14H H 0.9574 0.2934 1.1711 0.105 Uiso 1 1 calc GR . . . .
H14I H 0.9289 0.2854 1.2370 0.105 Uiso 1 1 calc GR . . . .
H14J H 0.8853 0.3308 1.1812 0.105 Uiso 1 1 calc GR . . . .
C143 C 0.7589(13) 0.3929(11) 1.1294(11) 0.053(4) Uani 0.442(9) 1 d D U P B 1
H14K H 0.7060 0.3864 1.1250 0.080 Uiso 0.442(9) 1 calc GR . P B 1
H14L H 0.7700 0.4394 1.1337 0.080 Uiso 0.442(9) 1 calc GR . P B 1
H14M H 0.7846 0.3699 1.1675 0.080 Uiso 0.442(9) 1 calc GR . P B 1
O21 O 0.7828(19) 0.3673(13) 1.0719(10) 0.041(3) Uani 0.442(9) 1 d D U P B 1
C144 C 0.7673(14) 0.4062(10) 1.0157(9) 0.049(3) Uani 0.442(9) 1 d D U P B 1
H14N H 0.7937 0.4478 1.0262 0.059 Uiso 0.442(9) 1 calc R . P B 1
H14O H 0.7145 0.4166 1.0083 0.059 Uiso 0.442(9) 1 calc R . P B 1
C145 C 0.7824(12) 0.3851(9) 0.9549(9) 0.043(3) Uani 0.442(9) 1 d D U P B 1
H14P H 0.7502 0.4096 0.9204 0.052 Uiso 0.442(9) 1 calc R . P B 1
H14Q H 0.8335 0.3970 0.9534 0.052 Uiso 0.442(9) 1 calc R . P B 1
O22 O 0.7733(10) 0.3187(8) 0.9413(7) 0.047(3) Uani 0.442(9) 1 d D U P B 1
C146 C 0.766(3) 0.2932(18) 0.8766(11) 0.048(4) Uani 0.442(9) 1 d D U P B 1
H14R H 0.7652 0.2456 0.8778 0.071 Uiso 0.442(9) 1 calc GR . P B 1
H14S H 0.8076 0.3077 0.8582 0.071 Uiso 0.442(9) 1 calc GR . P B 1
H14T H 0.7205 0.3092 0.8501 0.071 Uiso 0.442(9) 1 calc GR . P B 1
C643 C 0.7393(8) 0.4135(7) 1.0868(9) 0.036(3) Uani 0.558(9) 1 d D U P B 2
H64C H 0.6942 0.4203 1.0550 0.055 Uiso 0.558(9) 1 calc GR . P B 2
H64D H 0.7626 0.4556 1.0991 0.055 Uiso 0.558(9) 1 calc GR . P B 2
H64E H 0.7276 0.3922 1.1248 0.055 Uiso 0.558(9) 1 calc GR . P B 2
O521 O 0.7897(14) 0.3720(9) 1.0589(8) 0.037(3) Uani 0.558(9) 1 d D U P B 2
C644 C 0.8085(10) 0.3997(7) 1.0009(8) 0.039(3) Uani 0.558(9) 1 d D U P B 2
H64F H 0.7629 0.4113 0.9706 0.047 Uiso 0.558(9) 1 calc R . P B 2
H64G H 0.8367 0.4403 1.0122 0.047 Uiso 0.558(9) 1 calc R . P B 2
C645 C 0.8497(9) 0.3571(8) 0.9702(8) 0.052(3) Uani 0.558(9) 1 d D U P B 2
H64H H 0.8940 0.3443 1.0015 0.062 Uiso 0.558(9) 1 calc R . P B 2
H64I H 0.8661 0.3812 0.9352 0.062 Uiso 0.558(9) 1 calc R . P B 2
O522 O 0.8129(7) 0.2985(6) 0.9434(5) 0.044(3) Uani 0.558(9) 1 d D U P B 2
C646 C 0.777(2) 0.3049(15) 0.8765(9) 0.049(4) Uani 0.558(9) 1 d D U P B 2
H64J H 0.7740 0.2621 0.8559 0.074 Uiso 0.558(9) 1 calc GR . P B 2
H64K H 0.8062 0.3341 0.8546 0.074 Uiso 0.558(9) 1 calc GR . P B 2
H64L H 0.7283 0.3229 0.8737 0.074 Uiso 0.558(9) 1 calc GR . P B 2
C147 C 0.5747(6) 0.2739(5) 1.0469(5) 0.063(3) Uani 1 1 d . U . . .
H14U H 0.5604 0.2401 1.0745 0.094 Uiso 1 1 calc GR . . . .
H14V H 0.5309 0.2921 1.0195 0.094 Uiso 1 1 calc GR . . . .
H14W H 0.6012 0.3085 1.0735 0.094 Uiso 1 1 calc GR . . . .
O23 O 0.6214(3) 0.2459(3) 1.0074(3) 0.0475(15) Uani 1 1 d . U . . .
C148 C 0.5852(5) 0.1951(4) 0.9659(4) 0.044(2) Uani 1 1 d . U . . .
H14X H 0.5385 0.2117 0.9407 0.053 Uiso 1 1 calc R . . . .
H14Y H 0.5741 0.1581 0.9922 0.053 Uiso 1 1 calc R . . . .
C149 C 0.6341(5) 0.1725(5) 0.9209(4) 0.041(2) Uani 1 1 d . U . . .
H14Z H 0.6091 0.1376 0.8928 0.049 Uiso 1 1 calc R . . . .
H H 0.6433 0.2091 0.8933 0.049 Uiso 1 1 calc R . . . .
O24 O 0.7022(3) 0.1486(3) 0.9562(3) 0.0406(14) Uani 1 1 d . U . . .
C150 C 0.7423(5) 0.1108(5) 0.9175(5) 0.051(2) Uani 1 1 d . U . . .
H15D H 0.7484 0.1363 0.8799 0.077 Uiso 1 1 calc GR . . . .
H15E H 0.7152 0.0709 0.9035 0.077 Uiso 1 1 calc GR . . . .
H15F H 0.7904 0.0997 0.9429 0.077 Uiso 1 1 calc GR . . . .
H123 H 0.720(5) 0.426(5) 0.727(4) 0.062 Uiso 1 1 d R . . . .
H47 H 0.061(5) 0.219(4) 0.308(4) 0.062 Uiso 1 1 d R . . . .
H124 H 0.633(5) 0.337(4) 0.691(4) 0.062 Uiso 1 1 d R . . . .
H45 H 0.310(5) 0.172(4) 0.304(4) 0.062 Uiso 1 1 d R . . . .
H30 H 0.223(5) 0.087(5) 0.276(5) 0.062 Uiso 1 1 d R . . . .
H121 H 0.876(5) 0.291(5) 0.700(4) 0.062 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.958(5) . ?
Ti1 O2 1.968(5) . ?
Ti1 O3 1.986(5) . ?
Ti1 C1 2.252(7) . ?
Ti1 C30 2.356(7) . ?
Ti1 C45 2.462(8) . ?
Ti1 C46 2.369(7) . ?
Ti1 C47 2.537(8) . ?
Ti1 K2 3.3197(19) . ?
O1 C2 1.354(8) . ?
O2 C16 1.355(8) . ?
O2 K2 2.786(5) . ?
O3 C31 1.353(8) . ?
O3 K2 2.774(5) . ?
C1 C3 1.522(9) . ?
C1 C17 1.529(9) . ?
C1 C32 1.526(9) . ?
C2 C3 1.397(9) . ?
C2 C7 1.397(9) . ?
C3 C4 1.405(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(9) . ?
C5 C6 1.383(10) . ?
C5 C12 1.536(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(9) . ?
C7 C8 1.530(9) . ?
C8 C9 1.543(10) . ?
C8 C10 1.536(10) . ?
C8 C11 1.541(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10S 0.9600 . ?
C10 H10T 0.9600 . ?
C10 H10U 0.9600 . ?
C11 H11P 0.9600 . ?
C11 H11Q 0.9600 . ?
C11 H11R 0.9600 . ?
C12 C13 1.519(10) . ?
C12 C14 1.523(10) . ?
C12 C15 1.512(11) . ?
C13 H13K 0.9600 . ?
C13 H13L 0.9600 . ?
C13 H13M 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.398(9) . ?
C16 C21 1.405(10) . ?
C16 K2 3.405(7) . ?
C17 C18 1.382(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.408(9) . ?
C19 C20 1.398(10) . ?
C19 C26 1.518(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(10) . ?
C21 C22 1.535(10) . ?
C22 C23 1.543(11) . ?
C22 C24 1.524(11) . ?
C22 C25 1.540(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.518(11) . ?
C26 C28 1.515(10) . ?
C26 C29 1.546(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C45 1.413(11) . ?
C30 C46 1.374(11) . ?
C30 H30 0.97(9) . ?
C31 C32 1.401(9) . ?
C31 C36 1.416(9) . ?
C31 K2 2.994(7) . ?
C32 C33 1.394(9) . ?
C32 K2 3.444(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(9) . ?
C34 C35 1.392(10) . ?
C34 C41 1.543(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.396(10) . ?
C36 C37 1.533(9) . ?
C37 C38 1.540(10) . ?
C37 C39 1.538(10) . ?
C37 C40 1.545(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 K2 3.492(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.516(13) . ?
C41 C43 1.507(12) . ?
C41 C44 1.513(13) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C49 1.466(10) . ?
C45 K2 3.151(8) . ?
C45 H45 0.97(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.409(11) . ?
C47 C48 1.442(10) . ?
C47 H47 1.03(9) . ?
C48 C49 1.438(10) . ?
C48 C51 1.373(10) . ?
C49 C50 1.387(10) . ?
C49 K2 3.429(7) . ?
C50 H50 0.9300 . ?
C50 C53 1.403(10) . ?
C50 K2 3.535(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.409(10) . ?
C52 C53 1.440(10) . ?
C52 C57 1.400(10) . ?
C53 C54 1.392(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.391(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.386(11) . ?
C56 H56 0.9300 . ?
C56 C57 1.383(11) . ?
C57 H57 0.9300 . ?
K1 O4 2.800(6) . ?
K1 O5 3.066(7) . ?
K1 O6 2.741(6) . ?
K1 O7 2.745(5) . ?
K1 O8 2.765(6) . ?
K1 O9 2.848(5) . ?
K1 O10 2.868(6) . ?
K1 O11 2.777(5) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 O4 1.353(13) . ?
O4 C59 1.387(12) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.522(17) . ?
O5 C60 1.394(14) . ?
O5 C61 1.424(13) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 O6 1.430(11) . ?
O6 C63 1.408(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.480(11) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 O7 1.419(9) . ?
O7 C65 1.416(9) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 O8 1.416(9) . ?
O8 C67 1.432(9) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.465(11) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 O9 1.426(9) . ?
O9 C69 1.422(10) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 O10 1.444(10) . ?
O10 C71 1.439(9) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.458(11) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 O11 1.418(9) . ?
O11 C73 1.422(10) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
K2 C74 3.528(7) . ?
K2 O12 2.602(5) . ?
K2 O13 2.697(5) . ?
K2 H45 2.86(9) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 O12 1.426(8) . ?
O12 C75 1.416(8) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.490(10) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 O13 1.418(8) . ?
O13 C77 1.418(8) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
Ti2 O14 1.957(5) . ?
Ti2 O15 1.977(5) . ?
Ti2 O16 1.995(5) . ?
Ti2 C78 2.241(7) . ?
Ti2 C121 2.657(8) . ?
Ti2 C122 2.430(7) . ?
Ti2 C123 2.313(7) . ?
Ti2 C124 2.408(8) . ?
Ti2 K3 3.4401(19) . ?
O14 C107 1.344(8) . ?
O15 C93 1.369(8) . ?
O15 K3 2.691(5) . ?
O16 C79 1.356(8) . ?
O16 K3 2.879(5) . ?
C78 C80 1.518(9) . ?
C78 C94 1.515(9) . ?
C78 C112 1.507(9) . ?
C79 C80 1.405(9) . ?
C79 C84 1.422(9) . ?
C79 K3 3.010(7) . ?
C80 C81 1.385(9) . ?
C80 K3 3.434(7) . ?
C81 H81 0.9300 . ?
C81 C82 1.383(9) . ?
C82 C83 1.404(9) . ?
C82 C89 1.530(9) . ?
C83 H83 0.9300 . ?
C83 C84 1.389(9) . ?
C84 C85 1.542(9) . ?
C85 C86 1.525(10) . ?
C85 C87 1.536(10) . ?
C85 C88 1.533(10) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.512(10) . ?
C89 C91 1.546(11) . ?
C89 C92 1.546(10) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.413(9) . ?
C93 C98 1.411(9) . ?
C93 K3 3.248(7) . ?
C94 C95 1.377(9) . ?
C95 H95 0.9300 . ?
C95 C96 1.395(9) . ?
C96 C97 1.390(10) . ?
C96 C103 1.530(11) . ?
C96 C603 1.48(2) . ?
C97 H97 0.9300 . ?
C97 C98 1.396(10) . ?
C98 C99 1.544(10) . ?
C99 C100 1.522(11) . ?
C99 C101 1.529(10) . ?
C99 C102 1.529(10) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C103 C104 1.633(12) . ?
C103 C105 1.512(11) . ?
C103 C106 1.467(12) . ?
C104 H10J 0.9600 . ?
C104 H10K 0.9600 . ?
C104 H10L 0.9600 . ?
C105 H10M 0.9600 . ?
C105 H10N 0.9600 . ?
C105 H10O 0.9600 . ?
C106 H10P 0.9600 . ?
C106 H10Q 0.9600 . ?
C106 H10R 0.9600 . ?
C603 C604 1.62(2) . ?
C603 C605 1.518(19) . ?
C603 C606 1.519(19) . ?
C107 C108 1.411(9) . ?
C107 C112 1.416(9) . ?
C108 C109 1.393(9) . ?
C108 C113 1.535(10) . ?
C109 H109 0.9300 . ?
C109 C110 1.398(9) . ?
C110 C111 1.376(9) . ?
C110 C117 1.529(9) . ?
C111 H111 0.9300 . ?
C111 C112 1.395(9) . ?
C113 C114 1.518(10) . ?
C113 C115 1.542(10) . ?
C113 C116 1.545(10) . ?
C114 H11A 0.9600 . ?
C114 H11B 0.9600 . ?
C114 H11C 0.9600 . ?
C115 H11D 0.9600 . ?
C115 H11E 0.9600 . ?
C115 H11F 0.9600 . ?
C116 H11G 0.9600 . ?
C116 H11H 0.9600 . ?
C116 H11I 0.9600 . ?
C117 C118 1.532(9) . ?
C117 C119 1.537(9) . ?
C117 C120 1.544(9) . ?
C118 H11J 0.9600 . ?
C118 H11K 0.9600 . ?
C118 H11L 0.9600 . ?
C119 H11M 0.9600 . ?
C119 H11N 0.9600 . ?
C119 H11O 0.9600 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 C122 1.418(11) . ?
C121 C126 1.454(10) . ?
C121 K3 3.261(8) . ?
C121 H121 0.89(9) . ?
C122 H122 0.9300 . ?
C122 C123 1.377(11) . ?
C123 C124 1.441(11) . ?
C123 H123 1.04(9) . ?
C124 C125 1.443(10) . ?
C124 H124 0.93(9) . ?
C125 C126 1.433(10) . ?
C125 C130 1.377(10) . ?
C126 C127 1.373(10) . ?
C127 H127 0.9300 . ?
C127 C128 1.448(10) . ?
C128 C129 1.409(11) . ?
C128 C134 1.422(10) . ?
C129 C130 1.438(10) . ?
C129 C131 1.412(10) . ?
C130 H130 0.9300 . ?
C131 H131 0.9300 . ?
C131 C132 1.367(11) . ?
C132 H132 0.9300 . ?
C132 C133 1.411(12) . ?
C133 H133 0.9300 . ?
C133 C134 1.346(11) . ?
C134 H134 0.9300 . ?
K3 O17 2.677(5) . ?
K3 C137 3.464(7) . ?
K3 O18 2.662(5) . ?
K3 H121 2.88(9) . ?
C135 H13A 0.9600 . ?
C135 H13B 0.9600 . ?
C135 H13C 0.9600 . ?
C135 O17 1.419(9) . ?
O17 C136 1.418(8) . ?
C136 H13D 0.9700 . ?
C136 H13E 0.9700 . ?
C136 C137 1.506(10) . ?
C137 H13F 0.9700 . ?
C137 H13G 0.9700 . ?
C137 O18 1.421(9) . ?
O18 C138 1.422(9) . ?
C138 H13H 0.9600 . ?
C138 H13I 0.9600 . ?
C138 H13J 0.9600 . ?
K4 O19 2.747(8) . ?
K4 O20 2.753(6) . ?
K4 O21 2.67(3) . ?
K4 O22 2.741(15) . ?
K4 O521 2.74(2) . ?
K4 O522 2.707(12) . ?
K4 O23 2.715(6) . ?
K4 O24 2.726(6) . ?
C139 H13N 0.9600 . ?
C139 H13O 0.9600 . ?
C139 H13P 0.9600 . ?
C139 O19 1.465(14) . ?
O19 C140 1.305(11) . ?
C140 H14D 0.9700 . ?
C140 H14E 0.9700 . ?
C140 C141 1.428(14) . ?
C141 H14F 0.9700 . ?
C141 H14G 0.9700 . ?
C141 O20 1.362(10) . ?
O20 C142 1.383(10) . ?
C142 H14H 0.9600 . ?
C142 H14I 0.9600 . ?
C142 H14J 0.9600 . ?
C143 H14K 0.9600 . ?
C143 H14L 0.9600 . ?
C143 H14M 0.9600 . ?
C143 O21 1.448(18) . ?
O21 C144 1.392(19) . ?
C144 H14N 0.9700 . ?
C144 H14O 0.9700 . ?
C144 C145 1.41(2) . ?
C145 H14P 0.9700 . ?
C145 H14Q 0.9700 . ?
C145 O22 1.371(17) . ?
O22 C146 1.425(19) . ?
C146 H14R 0.9600 . ?
C146 H14S 0.9600 . ?
C146 H14T 0.9600 . ?
C643 H64C 0.9600 . ?
C643 H64D 0.9600 . ?
C643 H64E 0.9600 . ?
C643 O521 1.447(17) . ?
O521 C644 1.433(16) . ?
C644 H64F 0.9700 . ?
C644 H64G 0.9700 . ?
C644 C645 1.379(17) . ?
C645 H64H 0.9700 . ?
C645 H64I 0.9700 . ?
C645 O522 1.418(15) . ?
O522 C646 1.424(19) . ?
C646 H64J 0.9600 . ?
C646 H64K 0.9600 . ?
C646 H64L 0.9600 . ?
C147 H14U 0.9600 . ?
C147 H14V 0.9600 . ?
C147 H14W 0.9600 . ?
C147 O23 1.413(11) . ?
O23 C148 1.417(9) . ?
C148 H14X 0.9700 . ?
C148 H14Y 0.9700 . ?
C148 C149 1.488(11) . ?
C149 H14Z 0.9700 . ?
C149 H 0.9700 . ?
C149 O24 1.401(9) . ?
O24 C150 1.413(10) . ?
C150 H15D 0.9600 . ?
C150 H15E 0.9600 . ?
C150 H15F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 115.3(2) . . ?
O1 Ti1 O3 121.8(2) . . ?
O1 Ti1 C1 78.7(2) . . ?
O1 Ti1 C30 98.3(2) . . ?
O1 Ti1 C45 131.9(2) . . ?
O1 Ti1 C46 76.3(2) . . ?
O1 Ti1 C47 87.3(2) . . ?
O1 Ti1 K2 162.07(15) . . ?
O2 Ti1 O3 110.76(19) . . ?
O2 Ti1 C1 77.6(2) . . ?
O2 Ti1 C30 81.4(3) . . ?
O2 Ti1 C45 73.3(2) . . ?
O2 Ti1 C46 113.9(2) . . ?
O2 Ti1 C47 136.9(2) . . ?
O2 Ti1 K2 56.93(14) . . ?
O3 Ti1 C1 78.5(2) . . ?
O3 Ti1 C30 122.4(2) . . ?
O3 Ti1 C45 93.7(2) . . ?
O3 Ti1 C46 114.7(2) . . ?
O3 Ti1 C47 82.3(2) . . ?
O3 Ti1 K2 56.54(14) . . ?
C1 Ti1 C30 154.8(3) . . ?
C1 Ti1 C45 144.9(3) . . ?
C1 Ti1 C46 154.9(3) . . ?
C1 Ti1 C47 145.1(3) . . ?
C1 Ti1 K2 83.69(18) . . ?
C30 Ti1 C45 34.0(3) . . ?
C30 Ti1 C46 33.8(3) . . ?
C30 Ti1 C47 58.4(3) . . ?
C30 Ti1 K2 96.4(2) . . ?
C45 Ti1 C47 64.8(3) . . ?
C45 Ti1 K2 64.05(18) . . ?
C46 Ti1 C45 58.7(3) . . ?
C46 Ti1 C47 33.1(2) . . ?
C46 Ti1 K2 121.36(19) . . ?
C47 Ti1 K2 109.31(18) . . ?
C2 O1 Ti1 120.3(4) . . ?
Ti1 O2 K2 86.77(16) . . ?
C16 O2 Ti1 121.3(4) . . ?
C16 O2 K2 105.3(4) . . ?
Ti1 O3 K2 86.79(16) . . ?
C31 O3 Ti1 121.0(4) . . ?
C31 O3 K2 85.7(3) . . ?
C3 C1 Ti1 104.8(4) . . ?
C3 C1 C17 113.1(6) . . ?
C3 C1 C32 113.5(5) . . ?
C17 C1 Ti1 106.6(4) . . ?
C32 C1 Ti1 106.4(4) . . ?
C32 C1 C17 111.7(5) . . ?
O1 C2 C3 116.7(6) . . ?
O1 C2 C7 121.7(6) . . ?
C7 C2 C3 121.6(6) . . ?
C2 C3 C1 116.0(6) . . ?
C2 C3 C4 118.8(6) . . ?
C4 C3 C1 125.2(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(6) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C12 122.8(6) . . ?
C6 C5 C4 117.1(6) . . ?
C6 C5 C12 120.1(6) . . ?
C5 C6 H6 117.9 . . ?
C5 C6 C7 124.3(6) . . ?
C7 C6 H6 117.9 . . ?
C2 C7 C8 121.5(6) . . ?
C6 C7 C2 116.7(6) . . ?
C6 C7 C8 121.8(6) . . ?
C7 C8 C9 110.3(6) . . ?
C7 C8 C10 109.8(6) . . ?
C7 C8 C11 112.5(6) . . ?
C10 C8 C9 109.5(6) . . ?
C10 C8 C11 107.8(6) . . ?
C11 C8 C9 106.7(6) . . ?
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 H10S 109.5 . . ?
C8 C10 H10T 109.5 . . ?
C8 C10 H10U 109.5 . . ?
H10S C10 H10T 109.5 . . ?
H10S C10 H10U 109.5 . . ?
H10T C10 H10U 109.5 . . ?
C8 C11 H11P 109.5 . . ?
C8 C11 H11Q 109.5 . . ?
C8 C11 H11R 109.5 . . ?
H11P C11 H11Q 109.5 . . ?
H11P C11 H11R 109.5 . . ?
H11Q C11 H11R 109.5 . . ?
C13 C12 C5 111.9(6) . . ?
C13 C12 C14 107.2(6) . . ?
C14 C12 C5 111.4(6) . . ?
C15 C12 C5 108.5(6) . . ?
C15 C12 C13 109.3(7) . . ?
C15 C12 C14 108.5(7) . . ?
C12 C13 H13K 109.5 . . ?
C12 C13 H13L 109.5 . . ?
C12 C13 H13M 109.5 . . ?
H13K C13 H13L 109.5 . . ?
H13K C13 H13M 109.5 . . ?
H13L C13 H13M 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 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C17 117.1(6) . . ?
O2 C16 C21 121.1(6) . . ?
O2 C16 K2 52.1(3) . . ?
C17 C16 C21 121.7(7) . . ?
C17 C16 K2 101.4(4) . . ?
C21 C16 K2 114.5(5) . . ?
C16 C17 C1 114.3(6) . . ?
C18 C17 C1 126.5(6) . . ?
C18 C17 C16 119.1(6) . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.2(7) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C26 121.4(7) . . ?
C20 C19 C18 115.9(6) . . ?
C20 C19 C26 122.5(7) . . ?
C19 C20 H20 117.6 . . ?
C21 C20 C19 124.8(7) . . ?
C21 C20 H20 117.6 . . ?
C16 C21 C22 121.5(6) . . ?
C20 C21 C16 116.3(7) . . ?
C20 C21 C22 122.2(6) . . ?
C21 C22 C23 110.4(6) . . ?
C21 C22 C25 112.2(6) . . ?
C24 C22 C21 110.5(6) . . ?
C24 C22 C23 109.4(7) . . ?
C24 C22 C25 107.4(7) . . ?
C25 C22 C23 106.8(7) . . ?
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 . . ?
C19 C26 C29 111.2(6) . . ?
C27 C26 C19 108.3(6) . . ?
C27 C26 C29 107.3(7) . . ?
C28 C26 C19 112.0(6) . . ?
C28 C26 C27 109.3(7) . . ?
C28 C26 C29 108.7(7) . . ?
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 . . ?
Ti1 C30 H30 108(6) . . ?
C45 C30 Ti1 77.1(4) . . ?
C45 C30 H30 116(5) . . ?
C46 C30 Ti1 73.6(4) . . ?
C46 C30 C45 116.5(8) . . ?
C46 C30 H30 126(6) . . ?
O3 C31 C32 117.3(6) . . ?
O3 C31 C36 122.2(6) . . ?
O3 C31 K2 67.5(3) . . ?
C32 C31 C36 120.4(6) . . ?
C32 C31 K2 96.4(4) . . ?
C36 C31 K2 104.2(4) . . ?
C1 C32 K2 91.4(4) . . ?
C31 C32 C1 115.4(6) . . ?
C31 C32 K2 59.8(4) . . ?
C33 C32 C1 124.8(6) . . ?
C33 C32 C31 119.8(6) . . ?
C33 C32 K2 117.2(4) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(7) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 117.6(6) . . ?
C33 C34 C41 122.2(6) . . ?
C35 C34 C41 120.2(6) . . ?
C34 C35 H35 118.1 . . ?
C34 C35 C36 123.9(7) . . ?
C36 C35 H35 118.1 . . ?
C31 C36 C37 122.2(6) . . ?
C35 C36 C31 116.7(6) . . ?
C35 C36 C37 121.1(6) . . ?
C36 C37 C38 110.7(6) . . ?
C36 C37 C39 109.4(6) . . ?
C36 C37 C40 112.2(6) . . ?
C38 C37 C40 106.7(6) . . ?
C39 C37 C38 109.8(6) . . ?
C39 C37 C40 108.0(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C37 C38 K2 105.4(4) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
K2 C38 H38A 66.9 . . ?
K2 C38 H38B 143.6 . . ?
K2 C38 H38C 47.3 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C34 108.5(7) . . ?
C42 C41 C44 107.6(9) . . ?
C43 C41 C34 113.2(7) . . ?
C43 C41 C42 108.4(8) . . ?
C43 C41 C44 107.8(9) . . ?
C44 C41 C34 111.1(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Ti1 C45 K2 71.31(18) . . ?
Ti1 C45 H45 116(5) . . ?
C30 C45 Ti1 68.9(4) . . ?
C30 C45 C49 120.2(7) . . ?
C30 C45 K2 135.8(5) . . ?
C30 C45 H45 119(5) . . ?
C49 C45 Ti1 105.0(5) . . ?
C49 C45 K2 88.0(4) . . ?
C49 C45 H45 116(5) . . ?
K2 C45 H45 64(5) . . ?
Ti1 C46 H46 117.6 . . ?
C30 C46 Ti1 72.6(4) . . ?
C30 C46 H46 120.7 . . ?
C30 C46 C47 118.6(7) . . ?
C47 C46 Ti1 80.0(4) . . ?
C47 C46 H46 120.7 . . ?
Ti1 C47 H47 125(5) . . ?
C46 C47 Ti1 66.9(4) . . ?
C46 C47 C48 120.8(7) . . ?
C46 C47 H47 116(5) . . ?
C48 C47 Ti1 103.3(5) . . ?
C48 C47 H47 116(5) . . ?
C49 C48 C47 115.4(7) . . ?
C51 C48 C47 126.5(7) . . ?
C51 C48 C49 118.1(7) . . ?
C45 C49 K2 66.7(4) . . ?
C48 C49 C45 115.1(7) . . ?
C48 C49 K2 119.8(4) . . ?
C50 C49 C45 125.6(7) . . ?
C50 C49 C48 119.1(7) . . ?
C50 C49 K2 82.9(4) . . ?
C49 C50 H50 118.5 . . ?
C49 C50 C53 123.0(7) . . ?
C49 C50 K2 74.2(4) . . ?
C53 C50 H50 118.5 . . ?
C53 C50 K2 125.6(5) . . ?
K2 C50 H50 71.1 . . ?
C48 C51 H51 118.1 . . ?
C48 C51 C52 123.7(7) . . ?
C52 C51 H51 118.1 . . ?
C51 C52 C53 118.1(7) . . ?
C57 C52 C51 122.8(7) . . ?
C57 C52 C53 119.0(7) . . ?
C50 C53 C52 117.9(7) . . ?
C54 C53 C50 124.2(7) . . ?
C54 C53 C52 117.8(7) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 C53 121.9(8) . . ?
C55 C54 H54 119.1 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.1(7) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.7(7) . . ?
C57 C56 H56 120.2 . . ?
C52 C57 H57 119.3 . . ?
C56 C57 C52 121.4(8) . . ?
C56 C57 H57 119.3 . . ?
O4 K1 O5 57.7(2) . . ?
O4 K1 O9 97.96(19) . . ?
O4 K1 O10 153.0(2) . . ?
O6 K1 O4 79.30(19) . . ?
O6 K1 O5 84.8(2) . . ?
O6 K1 O7 60.82(16) . . ?
O6 K1 O8 132.13(19) . . ?
O6 K1 O9 81.08(19) . . ?
O6 K1 O10 119.99(18) . . ?
O6 K1 O11 147.67(19) . . ?
O7 K1 O4 128.19(19) . . ?
O7 K1 O5 85.4(2) . . ?
O7 K1 O8 152.05(17) . . ?
O7 K1 O9 106.27(17) . . ?
O7 K1 O10 78.83(16) . . ?
O7 K1 O11 90.39(16) . . ?
O8 K1 O4 79.47(19) . . ?
O8 K1 O5 117.7(2) . . ?
O8 K1 O9 60.18(16) . . ?
O8 K1 O10 73.50(17) . . ?
O8 K1 O11 80.19(17) . . ?
O9 K1 O5 153.92(19) . . ?
O9 K1 O10 69.28(16) . . ?
O10 K1 O5 136.7(2) . . ?
O11 K1 O4 112.75(19) . . ?
O11 K1 O5 78.05(19) . . ?
O11 K1 O9 124.00(17) . . ?
O11 K1 O10 62.13(16) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O4 C58 H58A 109.5 . . ?
O4 C58 H58B 109.5 . . ?
O4 C58 H58C 109.5 . . ?
C58 O4 K1 125.1(7) . . ?
C58 O4 C59 112.6(8) . . ?
C59 O4 K1 122.2(6) . . ?
O4 C59 H59A 109.0 . . ?
O4 C59 H59B 109.0 . . ?
O4 C59 C60 112.7(10) . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C60 O5 K1 110.1(7) . . ?
C60 O5 C61 105.1(10) . . ?
C61 O5 K1 127.0(7) . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
O5 C60 C59 109.5(11) . . ?
O5 C60 H60A 109.8 . . ?
O5 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
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 . . ?
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 K1 120.4(5) . . ?
C63 O6 K1 117.7(4) . . ?
C63 O6 C62 110.6(7) . . ?
O6 C63 H63A 110.2 . . ?
O6 C63 H63B 110.2 . . ?
O6 C63 C64 107.4(6) . . ?
H63A C63 H63B 108.5 . . ?
C64 C63 H63A 110.2 . . ?
C64 C63 H63B 110.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
O7 C64 C63 110.6(6) . . ?
O7 C64 H64A 109.5 . . ?
O7 C64 H64B 109.5 . . ?
C64 O7 K1 112.6(4) . . ?
C65 O7 K1 116.6(5) . . ?
C65 O7 C64 112.0(6) . . ?
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 K1 118.9(5) . . ?
C66 O8 C67 113.1(6) . . ?
C67 O8 K1 118.1(5) . . ?
O8 C67 H67A 109.8 . . ?
O8 C67 H67B 109.8 . . ?
O8 C67 C68 109.6(7) . . ?
H67A C67 H67B 108.2 . . ?
C68 C67 H67A 109.8 . . ?
C68 C67 H67B 109.8 . . ?
C67 C68 H68A 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
O9 C68 C67 111.0(7) . . ?
O9 C68 H68A 109.4 . . ?
O9 C68 H68B 109.4 . . ?
C68 O9 K1 112.0(4) . . ?
C69 O9 K1 113.1(5) . . ?
C69 O9 C68 112.8(6) . . ?
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 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O10 C70 H70A 109.5 . . ?
O10 C70 H70B 109.5 . . ?
O10 C70 H70C 109.5 . . ?
C70 O10 K1 131.1(5) . . ?
C71 O10 K1 103.4(4) . . ?
C71 O10 C70 112.7(6) . . ?
O10 C71 H71A 108.9 . . ?
O10 C71 H71B 108.9 . . ?
O10 C71 C72 113.2(7) . . ?
H71A C71 H71B 107.8 . . ?
C72 C71 H71A 108.9 . . ?
C72 C71 H71B 108.9 . . ?
C71 C72 H72A 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
O11 C72 C71 110.2(6) . . ?
O11 C72 H72A 109.6 . . ?
O11 C72 H72B 109.6 . . ?
C72 O11 K1 116.2(4) . . ?
C72 O11 C73 110.4(6) . . ?
C73 O11 K1 121.6(5) . . ?
O11 C73 H73A 109.5 . . ?
O11 C73 H73B 109.5 . . ?
O11 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Ti1 K2 C16 51.29(12) . . ?
Ti1 K2 C32 53.67(11) . . ?
Ti1 K2 C38 92.99(13) . . ?
Ti1 K2 C49 56.09(13) . . ?
Ti1 K2 C74 147.77(14) . . ?
Ti1 K2 H45 57.9(19) . . ?
O2 K2 Ti1 36.30(10) . . ?
O2 K2 C16 22.57(14) . . ?
O2 K2 C31 81.81(16) . . ?
O2 K2 C32 67.85(15) . . ?
O2 K2 C38 129.28(16) . . ?
O2 K2 C45 53.12(17) . . ?
O2 K2 C49 76.41(16) . . ?
O2 K2 C74 157.92(17) . . ?
O2 K2 H45 53.7(18) . . ?
O3 K2 Ti1 36.67(10) . . ?
O3 K2 O2 71.64(14) . . ?
O3 K2 C16 80.04(16) . . ?
O3 K2 C31 26.79(15) . . ?
O3 K2 C32 42.80(15) . . ?
O3 K2 C38 58.48(15) . . ?
O3 K2 C45 66.43(17) . . ?
O3 K2 C49 60.31(15) . . ?
O3 K2 C74 121.13(17) . . ?
O3 K2 H45 83.9(19) . . ?
C16 K2 C32 59.47(16) . . ?
C16 K2 C38 136.95(17) . . ?
C16 K2 C49 98.76(18) . . ?
C16 K2 C74 158.77(19) . . ?
C16 K2 H45 74.6(18) . . ?
C31 K2 Ti1 54.87(13) . . ?
C31 K2 C16 79.91(18) . . ?
C31 K2 C32 23.85(16) . . ?
C31 K2 C38 58.05(18) . . ?
C31 K2 C45 92.5(2) . . ?
C31 K2 C49 86.48(18) . . ?
C31 K2 C74 117.91(19) . . ?
C31 K2 H45 109.5(19) . . ?
C32 K2 C38 80.77(17) . . ?
C32 K2 C74 134.12(18) . . ?
C32 K2 H45 111.2(19) . . ?
C38 K2 C74 63.41(18) . . ?
C38 K2 H45 109.0(18) . . ?
C45 K2 Ti1 44.64(14) . . ?
C45 K2 C16 75.67(19) . . ?
C45 K2 C32 97.96(18) . . ?
C45 K2 C38 95.8(2) . . ?
C45 K2 C49 25.30(18) . . ?
C45 K2 C74 112.61(19) . . ?
C45 K2 H45 17.8(19) . . ?
C49 K2 C32 101.31(17) . . ?
C49 K2 C38 71.83(18) . . ?
C49 K2 C74 94.05(18) . . ?
C49 K2 H45 37.4(19) . . ?
C74 K2 H45 107.1(19) . . ?
O12 K2 Ti1 159.96(13) . . ?
O12 K2 O2 163.74(16) . . ?
O12 K2 O3 124.15(16) . . ?
O12 K2 C16 146.07(17) . . ?
O12 K2 C31 110.70(18) . . ?
O12 K2 C32 119.81(17) . . ?
O12 K2 C38 66.97(17) . . ?
O12 K2 C45 133.24(19) . . ?
O12 K2 C49 113.64(17) . . ?
O12 K2 C74 20.62(16) . . ?
O12 K2 O13 65.48(15) . . ?
O12 K2 H45 126.5(19) . . ?
O13 K2 Ti1 127.28(12) . . ?
O13 K2 O2 102.73(15) . . ?
O13 K2 O3 127.09(16) . . ?
O13 K2 C16 81.03(16) . . ?
O13 K2 C31 101.18(18) . . ?
O13 K2 C32 85.40(16) . . ?
O13 K2 C38 113.68(17) . . ?
O13 K2 C45 150.42(19) . . ?
O13 K2 C49 172.14(18) . . ?
O13 K2 C74 83.98(17) . . ?
O13 K2 H45 136.2(19) . . ?
K2 C74 H74A 94.5 . . ?
K2 C74 H74B 147.8 . . ?
K2 C74 H74C 80.9 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O12 C74 K2 40.0(3) . . ?
O12 C74 H74A 109.5 . . ?
O12 C74 H74B 109.5 . . ?
O12 C74 H74C 109.5 . . ?
C74 O12 K2 119.4(4) . . ?
C75 O12 K2 112.3(4) . . ?
C75 O12 C74 113.0(5) . . ?
O12 C75 H75A 109.7 . . ?
O12 C75 H75B 109.7 . . ?
O12 C75 C76 109.8(6) . . ?
H75A C75 H75B 108.2 . . ?
C76 C75 H75A 109.7 . . ?
C76 C75 H75B 109.7 . . ?
C75 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
O13 C76 C75 109.7(6) . . ?
O13 C76 H76A 109.7 . . ?
O13 C76 H76B 109.7 . . ?
C76 O13 K2 108.8(4) . . ?
C76 O13 C77 112.6(6) . . ?
C77 O13 K2 122.1(4) . . ?
O13 C77 H77A 109.5 . . ?
O13 C77 H77B 109.5 . . ?
O13 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O14 Ti2 O15 124.4(2) . . ?
O14 Ti2 O16 116.97(19) . . ?
O14 Ti2 C78 77.9(2) . . ?
O14 Ti2 C121 137.6(2) . . ?
O14 Ti2 C122 111.5(2) . . ?
O14 Ti2 C123 80.9(2) . . ?
O14 Ti2 C124 78.4(2) . . ?
O14 Ti2 K3 159.06(15) . . ?
O15 Ti2 O16 106.74(19) . . ?
O15 Ti2 C78 78.8(2) . . ?
O15 Ti2 C121 80.7(2) . . ?
O15 Ti2 C122 112.5(2) . . ?
O15 Ti2 C123 124.8(2) . . ?
O15 Ti2 C124 96.7(2) . . ?
O15 Ti2 K3 51.33(14) . . ?
O16 Ti2 C78 78.8(2) . . ?
O16 Ti2 C121 79.5(2) . . ?
O16 Ti2 C122 73.5(2) . . ?
O16 Ti2 C123 99.4(2) . . ?
O16 Ti2 C124 132.5(2) . . ?
O16 Ti2 K3 56.75(14) . . ?
C78 Ti2 C121 144.2(3) . . ?
C78 Ti2 C122 152.1(3) . . ?
C78 Ti2 C123 154.9(3) . . ?
C78 Ti2 C124 147.4(3) . . ?
C78 Ti2 K3 81.19(18) . . ?
C121 Ti2 K3 63.15(18) . . ?
C122 Ti2 C121 32.0(2) . . ?
C122 Ti2 K3 86.7(2) . . ?
C123 Ti2 C121 57.3(3) . . ?
C123 Ti2 C122 33.7(3) . . ?
C123 Ti2 C124 35.5(3) . . ?
C123 Ti2 K3 119.1(2) . . ?
C124 Ti2 C121 64.0(3) . . ?
C124 Ti2 C122 59.3(3) . . ?
C124 Ti2 K3 121.23(19) . . ?
C107 O14 Ti2 122.4(4) . . ?
Ti2 O15 K3 93.67(17) . . ?
C93 O15 Ti2 119.1(4) . . ?
C93 O15 K3 101.2(4) . . ?
Ti2 O16 K3 87.83(16) . . ?
C79 O16 Ti2 120.0(4) . . ?
C79 O16 K3 82.1(4) . . ?
C80 C78 Ti2 107.0(4) . . ?
C94 C78 Ti2 105.8(4) . . ?
C94 C78 C80 110.0(6) . . ?
C112 C78 Ti2 107.4(4) . . ?
C112 C78 C80 112.1(6) . . ?
C112 C78 C94 114.0(5) . . ?
O16 C79 C80 117.9(6) . . ?
O16 C79 C84 120.8(6) . . ?
O16 C79 K3 71.3(3) . . ?
C80 C79 C84 121.2(6) . . ?
C80 C79 K3 95.1(4) . . ?
C84 C79 K3 100.3(4) . . ?
C78 C80 K3 92.2(4) . . ?
C79 C80 C78 115.2(6) . . ?
C79 C80 K3 60.8(4) . . ?
C81 C80 C78 126.8(6) . . ?
C81 C80 C79 118.1(6) . . ?
C81 C80 K3 114.1(4) . . ?
C80 C81 H81 118.0 . . ?
C82 C81 C80 124.0(6) . . ?
C82 C81 H81 118.0 . . ?
C81 C82 C83 115.7(6) . . ?
C81 C82 C89 123.5(6) . . ?
C83 C82 C89 120.8(6) . . ?
C82 C83 H83 117.7 . . ?
C84 C83 C82 124.5(6) . . ?
C84 C83 H83 117.7 . . ?
C79 C84 C85 121.8(6) . . ?
C83 C84 C79 116.5(6) . . ?
C83 C84 C85 121.7(6) . . ?
C86 C85 C84 107.9(6) . . ?
C86 C85 C87 108.7(6) . . ?
C86 C85 C88 109.0(6) . . ?
C87 C85 C84 111.7(6) . . ?
C88 C85 C84 111.3(6) . . ?
C88 C85 C87 108.2(6) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C82 C89 C91 109.9(6) . . ?
C82 C89 C92 110.8(6) . . ?
C90 C89 C82 112.3(6) . . ?
C90 C89 C91 107.5(6) . . ?
C90 C89 C92 108.8(7) . . ?
C92 C89 C91 107.4(6) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O15 C93 C94 116.8(6) . . ?
O15 C93 C98 122.3(6) . . ?
O15 C93 K3 54.4(3) . . ?
C94 C93 K3 103.0(4) . . ?
C98 C93 C94 120.9(6) . . ?
C98 C93 K3 110.3(4) . . ?
C93 C94 C78 115.4(6) . . ?
C95 C94 C78 125.9(6) . . ?
C95 C94 C93 118.7(6) . . ?
C94 C95 H95 118.5 . . ?
C94 C95 C96 123.0(7) . . ?
C96 C95 H95 118.5 . . ?
C95 C96 C103 122.2(7) . . ?
C95 C96 C603 135.4(10) . . ?
C97 C96 C95 116.4(6) . . ?
C97 C96 C103 121.5(6) . . ?
C97 C96 C603 103.1(10) . . ?
C96 C97 H97 117.8 . . ?
C96 C97 C98 124.4(7) . . ?
C98 C97 H97 117.8 . . ?
C93 C98 C99 122.5(6) . . ?
C97 C98 C93 116.6(6) . . ?
C97 C98 C99 120.9(6) . . ?
C100 C99 C98 109.5(6) . . ?
C100 C99 C101 108.9(6) . . ?
C100 C99 C102 108.0(6) . . ?
C101 C99 C98 111.1(6) . . ?
C101 C99 C102 107.4(6) . . ?
C102 C99 C98 111.8(6) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C96 C103 C104 106.6(7) . . ?
C105 C103 C96 113.3(7) . . ?
C105 C103 C104 101.8(8) . . ?
C106 C103 C96 112.9(8) . . ?
C106 C103 C104 106.2(8) . . ?
C106 C103 C105 114.7(9) . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C103 C105 H10M 109.5 . . ?
C103 C105 H10N 109.5 . . ?
C103 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C103 C106 H10P 109.5 . . ?
C103 C106 H10Q 109.5 . . ?
C103 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C96 C603 C604 106.8(15) . . ?
C96 C603 C605 115.8(16) . . ?
C96 C603 C606 119.0(17) . . ?
C605 C603 C604 102.4(16) . . ?
C606 C603 C604 100.4(15) . . ?
C606 C603 C605 109.7(16) . . ?
O14 C107 C108 121.9(6) . . ?
O14 C107 C112 116.6(6) . . ?
C108 C107 C112 121.5(6) . . ?
C107 C108 C113 121.1(6) . . ?
C109 C108 C107 116.6(6) . . ?
C109 C108 C113 122.3(6) . . ?
C108 C109 H109 118.0 . . ?
C108 C109 C110 124.0(6) . . ?
C110 C109 H109 118.0 . . ?
C109 C110 C117 119.7(6) . . ?
C111 C110 C109 116.9(6) . . ?
C111 C110 C117 123.4(6) . . ?
C110 C111 H111 118.3 . . ?
C110 C111 C112 123.4(6) . . ?
C112 C111 H111 118.3 . . ?
C107 C112 C78 114.4(6) . . ?
C111 C112 C78 128.0(6) . . ?
C111 C112 C107 117.5(6) . . ?
C108 C113 C115 112.0(6) . . ?
C108 C113 C116 108.7(6) . . ?
C114 C113 C108 110.4(6) . . ?
C114 C113 C115 108.7(6) . . ?
C114 C113 C116 110.4(6) . . ?
C115 C113 C116 106.6(6) . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C113 C115 H11D 109.5 . . ?
C113 C115 H11E 109.5 . . ?
C113 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C113 C116 H11G 109.5 . . ?
C113 C116 H11H 109.5 . . ?
C113 C116 H11I 109.5 . . ?
H11G C116 H11H 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C110 C117 C118 109.7(6) . . ?
C110 C117 C119 110.1(6) . . ?
C110 C117 C120 112.2(6) . . ?
C118 C117 C119 109.2(6) . . ?
C118 C117 C120 107.0(6) . . ?
C119 C117 C120 108.5(6) . . ?
C117 C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
C117 C118 H11L 109.5 . . ?
H11J C118 H11K 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C117 C119 H11M 109.5 . . ?
C117 C119 H11N 109.5 . . ?
C117 C119 H11O 109.5 . . ?
H11M C119 H11N 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
Ti2 C121 K3 70.23(18) . . ?
Ti2 C121 H121 122(6) . . ?
C122 C121 Ti2 65.1(4) . . ?
C122 C121 C126 120.0(7) . . ?
C122 C121 K3 116.4(5) . . ?
C122 C121 H121 117(6) . . ?
C126 C121 Ti2 101.6(5) . . ?
C126 C121 K3 111.3(5) . . ?
C126 C121 H121 119(6) . . ?
K3 C121 H121 57(6) . . ?
Ti2 C122 H122 118.6 . . ?
C121 C122 Ti2 82.9(4) . . ?
C121 C122 H122 120.7 . . ?
C123 C122 Ti2 68.5(4) . . ?
C123 C122 C121 118.5(7) . . ?
C123 C122 H122 120.7 . . ?
Ti2 C123 H123 118(5) . . ?
C122 C123 Ti2 77.8(4) . . ?
C122 C123 C124 116.2(7) . . ?
C122 C123 H123 119(5) . . ?
C124 C123 Ti2 75.9(4) . . ?
C124 C123 H123 125(5) . . ?
Ti2 C124 H124 114(6) . . ?
C123 C124 Ti2 68.7(4) . . ?
C123 C124 C125 120.3(7) . . ?
C123 C124 H124 113(6) . . ?
C125 C124 Ti2 108.9(5) . . ?
C125 C124 H124 121(6) . . ?
C126 C125 C124 115.5(6) . . ?
C130 C125 C124 123.8(7) . . ?
C130 C125 C126 120.7(7) . . ?
C125 C126 C121 116.0(7) . . ?
C127 C126 C121 124.2(7) . . ?
C127 C126 C125 119.8(7) . . ?
C126 C127 H127 119.6 . . ?
C126 C127 C128 120.7(7) . . ?
C128 C127 H127 119.6 . . ?
C129 C128 C127 119.1(7) . . ?
C129 C128 C134 118.0(7) . . ?
C134 C128 C127 122.9(7) . . ?
C128 C129 C130 119.3(7) . . ?
C128 C129 C131 119.1(7) . . ?
C131 C129 C130 121.6(7) . . ?
C125 C130 C129 120.3(7) . . ?
C125 C130 H130 119.8 . . ?
C129 C130 H130 119.8 . . ?
C129 C131 H131 119.2 . . ?
C132 C131 C129 121.7(8) . . ?
C132 C131 H131 119.2 . . ?
C131 C132 H132 120.6 . . ?
C131 C132 C133 118.8(8) . . ?
C133 C132 H132 120.6 . . ?
C132 C133 H133 119.5 . . ?
C134 C133 C132 121.0(8) . . ?
C134 C133 H133 119.5 . . ?
C128 C134 H134 119.3 . . ?
C133 C134 C128 121.4(8) . . ?
C133 C134 H134 119.3 . . ?
Ti2 K3 C137 168.02(14) . . ?
Ti2 K3 H121 60.4(18) . . ?
O15 K3 Ti2 35.00(10) . . ?
O15 K3 O16 69.73(13) . . ?
O15 K3 C79 81.02(17) . . ?
O15 K3 C80 68.33(15) . . ?
O15 K3 C93 24.43(15) . . ?
O15 K3 C121 60.61(17) . . ?
O15 K3 C137 148.49(16) . . ?
O15 K3 H121 75.2(18) . . ?
O16 K3 Ti2 35.42(9) . . ?
O16 K3 C79 26.51(15) . . ?
O16 K3 C80 42.91(14) . . ?
O16 K3 C93 80.00(15) . . ?
O16 K3 C121 58.51(17) . . ?
O16 K3 C137 135.97(16) . . ?
O16 K3 H121 64.8(18) . . ?
C79 K3 Ti2 53.33(14) . . ?
C79 K3 C80 24.05(17) . . ?
C79 K3 C93 80.43(18) . . ?
C79 K3 C121 85.0(2) . . ?
C79 K3 C137 115.38(19) . . ?
C79 K3 H121 90.6(18) . . ?
C80 K3 Ti2 52.71(12) . . ?
C80 K3 C137 115.44(18) . . ?
C80 K3 H121 106.0(18) . . ?
C93 K3 Ti2 51.33(12) . . ?
C93 K3 C80 60.24(17) . . ?
C93 K3 C121 84.99(19) . . ?
C93 K3 C137 127.35(18) . . ?
C93 K3 H121 99.7(18) . . ?
C121 K3 Ti2 46.63(15) . . ?
C121 K3 C80 95.93(19) . . ?
C121 K3 C137 142.6(2) . . ?
C121 K3 H121 15.0(18) . . ?
O17 K3 Ti2 130.50(12) . . ?
O17 K3 O15 108.07(15) . . ?
O17 K3 O16 130.35(15) . . ?
O17 K3 C79 104.49(18) . . ?
O17 K3 C80 88.78(17) . . ?
O17 K3 C93 84.50(16) . . ?
O17 K3 C121 164.42(19) . . ?
O17 K3 C137 43.66(16) . . ?
O17 K3 H121 164.8(18) . . ?
C137 K3 H121 128.0(18) . . ?
O18 K3 Ti2 156.96(13) . . ?
O18 K3 O15 167.52(16) . . ?
O18 K3 O16 122.71(15) . . ?
O18 K3 C79 110.64(18) . . ?
O18 K3 C80 120.70(17) . . ?
O18 K3 C93 149.63(17) . . ?
O18 K3 C121 123.15(19) . . ?
O18 K3 O17 65.53(14) . . ?
O18 K3 C137 22.29(16) . . ?
O18 K3 H121 108.1(18) . . ?
H13A C135 H13B 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
O17 C135 H13A 109.5 . . ?
O17 C135 H13B 109.5 . . ?
O17 C135 H13C 109.5 . . ?
C135 O17 K3 117.9(4) . . ?
C136 O17 K3 107.4(4) . . ?
C136 O17 C135 112.2(6) . . ?
O17 C136 H13D 109.6 . . ?
O17 C136 H13E 109.6 . . ?
O17 C136 C137 110.1(6) . . ?
H13D C136 H13E 108.2 . . ?
C137 C136 H13D 109.6 . . ?
C137 C136 H13E 109.6 . . ?
K3 C137 H13F 96.6 . . ?
K3 C137 H13G 150.8 . . ?
C136 C137 K3 74.3(4) . . ?
C136 C137 H13F 109.8 . . ?
C136 C137 H13G 109.8 . . ?
H13F C137 H13G 108.2 . . ?
O18 C137 K3 45.3(3) . . ?
O18 C137 C136 109.4(6) . . ?
O18 C137 H13F 109.8 . . ?
O18 C137 H13G 109.8 . . ?
C137 O18 K3 112.4(4) . . ?
C137 O18 C138 110.9(6) . . ?
C138 O18 K3 131.0(4) . . ?
O18 C138 H13H 109.5 . . ?
O18 C138 H13I 109.5 . . ?
O18 C138 H13J 109.5 . . ?
H13H C138 H13I 109.5 . . ?
H13H C138 H13J 109.5 . . ?
H13I C138 H13J 109.5 . . ?
O19 K4 O20 59.1(2) . . ?
O21 K4 O19 136.1(5) . . ?
O21 K4 O20 79.4(6) . . ?
O21 K4 O22 63.9(5) . . ?
O21 K4 O23 91.8(7) . . ?
O21 K4 O24 141.9(6) . . ?
O22 K4 O19 154.3(4) . . ?
O22 K4 O20 127.5(4) . . ?
O521 K4 O19 141.0(4) . . ?
O521 K4 O20 82.8(5) . . ?
O522 K4 O19 138.6(4) . . ?
O522 K4 O20 118.3(3) . . ?
O522 K4 O521 65.0(3) . . ?
O522 K4 O23 98.8(3) . . ?
O522 K4 O24 85.0(3) . . ?
O23 K4 O19 107.8(3) . . ?
O23 K4 O20 136.1(2) . . ?
O23 K4 O22 83.6(4) . . ?
O23 K4 O521 93.5(5) . . ?
O23 K4 O24 61.64(17) . . ?
O24 K4 O19 80.7(2) . . ?
O24 K4 O20 138.68(19) . . ?
O24 K4 O22 85.1(3) . . ?
O24 K4 O521 138.3(4) . . ?
H13N C139 H13O 109.5 . . ?
H13N C139 H13P 109.5 . . ?
H13O C139 H13P 109.5 . . ?
O19 C139 H13N 109.5 . . ?
O19 C139 H13O 109.5 . . ?
O19 C139 H13P 109.5 . . ?
C139 O19 K4 114.3(7) . . ?
C140 O19 K4 119.4(6) . . ?
C140 O19 C139 116.0(10) . . ?
O19 C140 H14D 108.2 . . ?
O19 C140 H14E 108.2 . . ?
O19 C140 C141 116.4(9) . . ?
H14D C140 H14E 107.3 . . ?
C141 C140 H14D 108.2 . . ?
C141 C140 H14E 108.2 . . ?
C140 C141 H14F 108.7 . . ?
C140 C141 H14G 108.7 . . ?
H14F C141 H14G 107.6 . . ?
O20 C141 C140 114.3(9) . . ?
O20 C141 H14F 108.7 . . ?
O20 C141 H14G 108.7 . . ?
C141 O20 K4 118.3(6) . . ?
C141 O20 C142 114.9(7) . . ?
C142 O20 K4 124.7(5) . . ?
O20 C142 H14H 109.5 . . ?
O20 C142 H14I 109.5 . . ?
O20 C142 H14J 109.5 . . ?
H14H C142 H14I 109.5 . . ?
H14H C142 H14J 109.5 . . ?
H14I C142 H14J 109.5 . . ?
H14K C143 H14L 109.5 . . ?
H14K C143 H14M 109.5 . . ?
H14L C143 H14M 109.5 . . ?
O21 C143 H14K 109.5 . . ?
O21 C143 H14L 109.5 . . ?
O21 C143 H14M 109.5 . . ?
C143 O21 K4 119.3(16) . . ?
C144 O21 K4 113.1(15) . . ?
C144 O21 C143 117(2) . . ?
O21 C144 H14N 106.7 . . ?
O21 C144 H14O 106.7 . . ?
O21 C144 C145 122.7(18) . . ?
H14N C144 H14O 106.6 . . ?
C145 C144 H14N 106.7 . . ?
C145 C144 H14O 106.7 . . ?
C144 C145 H14P 108.2 . . ?
C144 C145 H14Q 108.2 . . ?
H14P C145 H14Q 107.4 . . ?
O22 C145 C144 116.2(16) . . ?
O22 C145 H14P 108.2 . . ?
O22 C145 H14Q 108.2 . . ?
C145 O22 K4 115.9(11) . . ?
C145 O22 C146 122.1(19) . . ?
C146 O22 K4 121.9(17) . . ?
O22 C146 H14R 109.5 . . ?
O22 C146 H14S 109.5 . . ?
O22 C146 H14T 109.5 . . ?
H14R C146 H14S 109.5 . . ?
H14R C146 H14T 109.5 . . ?
H14S C146 H14T 109.5 . . ?
H64C C643 H64D 109.5 . . ?
H64C C643 H64E 109.5 . . ?
H64D C643 H64E 109.5 . . ?
O521 C643 H64C 109.5 . . ?
O521 C643 H64D 109.5 . . ?
O521 C643 H64E 109.5 . . ?
C643 O521 K4 122.4(13) . . ?
C644 O521 K4 110.6(10) . . ?
C644 O521 C643 112.9(14) . . ?
O521 C644 H64F 109.0 . . ?
O521 C644 H64G 109.0 . . ?
H64F C644 H64G 107.8 . . ?
C645 C644 O521 113.0(13) . . ?
C645 C644 H64F 109.0 . . ?
C645 C644 H64G 109.0 . . ?
C644 C645 H64H 108.2 . . ?
C644 C645 H64I 108.2 . . ?
C644 C645 O522 116.2(14) . . ?
H64H C645 H64I 107.4 . . ?
O522 C645 H64H 108.2 . . ?
O522 C645 H64I 108.2 . . ?
C645 O522 K4 104.5(8) . . ?
C645 O522 C646 113.5(15) . . ?
C646 O522 K4 132.5(13) . . ?
O522 C646 H64J 109.5 . . ?
O522 C646 H64K 109.5 . . ?
O522 C646 H64L 109.5 . . ?
H64J C646 H64K 109.5 . . ?
H64J C646 H64L 109.5 . . ?
H64K C646 H64L 109.5 . . ?
H14U C147 H14V 109.5 . . ?
H14U C147 H14W 109.5 . . ?
H14V C147 H14W 109.5 . . ?
O23 C147 H14U 109.5 . . ?
O23 C147 H14V 109.5 . . ?
O23 C147 H14W 109.5 . . ?
C147 O23 K4 122.7(6) . . ?
C147 O23 C148 112.3(7) . . ?
C148 O23 K4 117.6(5) . . ?
O23 C148 H14X 109.7 . . ?
O23 C148 H14Y 109.7 . . ?
O23 C148 C149 109.8(7) . . ?
H14X C148 H14Y 108.2 . . ?
C149 C148 H14X 109.7 . . ?
C149 C148 H14Y 109.7 . . ?
C148 C149 H14Z 109.5 . . ?
C148 C149 H 109.5 . . ?
H14Z C149 H 108.1 . . ?
O24 C149 C148 110.8(7) . . ?
O24 C149 H14Z 109.5 . . ?
O24 C149 H 109.5 . . ?
C149 O24 K4 112.6(5) . . ?
C149 O24 C150 113.0(6) . . ?
C150 O24 K4 121.6(5) . . ?
O24 C150 H15D 109.5 . . ?
O24 C150 H15E 109.5 . . ?
O24 C150 H15F 109.5 . . ?
H15D C150 H15E 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 O1 C2 C3 -14.2(8) . . . . ?
Ti1 O1 C2 C7 165.4(5) . . . . ?
Ti1 O2 C16 C17 -12.4(8) . . . . ?
Ti1 O2 C16 C21 166.1(5) . . . . ?
Ti1 O2 C16 K2 -95.6(4) . . . . ?
Ti1 O3 C31 C32 -1.8(8) . . . . ?
Ti1 O3 C31 C36 176.7(5) . . . . ?
Ti1 O3 C31 K2 83.7(3) . . . . ?
Ti1 C1 C3 C2 13.5(7) . . . . ?
Ti1 C1 C3 C4 -164.1(5) . . . . ?
Ti1 C1 C17 C16 13.3(7) . . . . ?
Ti1 C1 C17 C18 -169.9(6) . . . . ?
Ti1 C1 C32 C31 12.0(7) . . . . ?
Ti1 C1 C32 C33 -169.9(6) . . . . ?
Ti1 C1 C32 K2 -44.9(3) . . . . ?
Ti1 C30 C45 C49 -95.5(6) . . . . ?
Ti1 C30 C45 K2 27.2(7) . . . . ?
Ti1 C30 C46 C47 67.8(6) . . . . ?
Ti1 C45 C49 C48 -43.3(7) . . . . ?
Ti1 C45 C49 C50 131.8(7) . . . . ?
Ti1 C45 C49 K2 70.0(3) . . . . ?
Ti1 C46 C47 C48 92.1(6) . . . . ?
Ti1 C47 C48 C49 43.0(7) . . . . ?
Ti1 C47 C48 C51 -135.7(6) . . . . ?
O1 C2 C3 C1 -1.9(9) . . . . ?
O1 C2 C3 C4 175.9(6) . . . . ?
O1 C2 C7 C6 -175.6(6) . . . . ?
O1 C2 C7 C8 3.3(10) . . . . ?
O2 C16 C17 C1 -2.7(9) . . . . ?
O2 C16 C17 C18 -179.8(6) . . . . ?
O2 C16 C21 C20 178.7(6) . . . . ?
O2 C16 C21 C22 -1.1(11) . . . . ?
O3 C31 C32 C1 -7.9(9) . . . . ?
O3 C31 C32 C33 174.0(6) . . . . ?
O3 C31 C32 K2 67.9(5) . . . . ?
O3 C31 C36 C35 -173.2(6) . . . . ?
O3 C31 C36 C37 6.5(10) . . . . ?
C1 C3 C4 C5 178.4(6) . . . . ?
C1 C17 C18 C19 -176.0(6) . . . . ?
C1 C32 C33 C34 -176.0(6) . . . . ?
C2 C3 C4 C5 0.8(10) . . . . ?
C2 C7 C8 C9 -64.0(8) . . . . ?
C2 C7 C8 C10 56.9(9) . . . . ?
C2 C7 C8 C11 177.0(6) . . . . ?
C3 C1 C17 C16 127.9(6) . . . . ?
C3 C1 C17 C18 -55.3(9) . . . . ?
C3 C1 C32 C31 -102.7(7) . . . . ?
C3 C1 C32 C33 75.4(8) . . . . ?
C3 C1 C32 K2 -159.6(5) . . . . ?
C3 C2 C7 C6 4.0(10) . . . . ?
C3 C2 C7 C8 -177.1(6) . . . . ?
C3 C4 C5 C6 1.6(10) . . . . ?
C3 C4 C5 C12 -177.7(6) . . . . ?
C4 C5 C6 C7 -1.3(10) . . . . ?
C4 C5 C12 C13 -11.5(10) . . . . ?
C4 C5 C12 C14 -131.5(7) . . . . ?
C4 C5 C12 C15 109.1(8) . . . . ?
C5 C6 C7 C2 -1.4(10) . . . . ?
C5 C6 C7 C8 179.6(7) . . . . ?
C6 C5 C12 C13 169.2(7) . . . . ?
C6 C5 C12 C14 49.2(9) . . . . ?
C6 C5 C12 C15 -70.1(9) . . . . ?
C6 C7 C8 C9 114.9(7) . . . . ?
C6 C7 C8 C10 -124.2(7) . . . . ?
C6 C7 C8 C11 -4.1(10) . . . . ?
C7 C2 C3 C1 178.5(6) . . . . ?
C7 C2 C3 C4 -3.7(10) . . . . ?
C12 C5 C6 C7 178.0(6) . . . . ?
C16 C17 C18 C19 0.6(10) . . . . ?
C16 C21 C22 C23 60.2(9) . . . . ?
C16 C21 C22 C24 -61.0(9) . . . . ?
C16 C21 C22 C25 179.1(7) . . . . ?
C17 C1 C3 C2 -102.2(7) . . . . ?
C17 C1 C3 C4 80.2(8) . . . . ?
C17 C1 C32 C31 128.0(6) . . . . ?
C17 C1 C32 C33 -54.0(9) . . . . ?
C17 C1 C32 K2 71.1(5) . . . . ?
C17 C16 C21 C20 -2.9(11) . . . . ?
C17 C16 C21 C22 177.2(7) . . . . ?
C17 C18 C19 C20 -1.7(10) . . . . ?
C17 C18 C19 C26 174.3(7) . . . . ?
C18 C19 C20 C21 0.4(11) . . . . ?
C18 C19 C26 C27 -79.2(9) . . . . ?
C18 C19 C26 C28 41.4(10) . . . . ?
C18 C19 C26 C29 163.2(7) . . . . ?
C19 C20 C21 C16 1.9(11) . . . . ?
C19 C20 C21 C22 -178.3(7) . . . . ?
C20 C19 C26 C27 96.6(8) . . . . ?
C20 C19 C26 C28 -142.9(7) . . . . ?
C20 C19 C26 C29 -21.0(10) . . . . ?
C20 C21 C22 C23 -119.6(8) . . . . ?
C20 C21 C22 C24 119.2(8) . . . . ?
C20 C21 C22 C25 -0.7(11) . . . . ?
C21 C16 C17 C1 178.8(6) . . . . ?
C21 C16 C17 C18 1.8(11) . . . . ?
C26 C19 C20 C21 -175.6(7) . . . . ?
C30 C45 C49 C48 30.7(10) . . . . ?
C30 C45 C49 C50 -154.3(7) . . . . ?
C30 C45 C49 K2 144.0(7) . . . . ?
C30 C46 C47 Ti1 -63.7(6) . . . . ?
C30 C46 C47 C48 28.4(10) . . . . ?
C31 C32 C33 C34 2.0(10) . . . . ?
C31 C36 C37 C38 -65.4(8) . . . . ?
C31 C36 C37 C39 55.7(9) . . . . ?
C31 C36 C37 C40 175.6(6) . . . . ?
C32 C1 C3 C2 129.2(6) . . . . ?
C32 C1 C3 C4 -48.4(9) . . . . ?
C32 C1 C17 C16 -102.5(7) . . . . ?
C32 C1 C17 C18 74.2(9) . . . . ?
C32 C31 C36 C35 5.3(10) . . . . ?
C32 C31 C36 C37 -175.0(6) . . . . ?
C32 C33 C34 C35 -0.3(10) . . . . ?
C32 C33 C34 C41 176.8(7) . . . . ?
C33 C34 C35 C36 1.3(11) . . . . ?
C33 C34 C41 C42 -110.4(9) . . . . ?
C33 C34 C41 C43 10.0(11) . . . . ?
C33 C34 C41 C44 131.5(9) . . . . ?
C34 C35 C36 C31 -3.8(11) . . . . ?
C34 C35 C36 C37 176.5(7) . . . . ?
C35 C34 C41 C42 66.6(10) . . . . ?
C35 C34 C41 C43 -173.0(8) . . . . ?
C35 C34 C41 C44 -51.5(11) . . . . ?
C35 C36 C37 C38 114.3(7) . . . . ?
C35 C36 C37 C39 -124.6(7) . . . . ?
C35 C36 C37 C40 -4.7(10) . . . . ?
C36 C31 C32 C1 173.6(6) . . . . ?
C36 C31 C32 C33 -4.6(10) . . . . ?
C36 C31 C32 K2 -110.6(6) . . . . ?
C36 C37 C38 K2 12.8(6) . . . . ?
C39 C37 C38 K2 -108.1(5) . . . . ?
C40 C37 C38 K2 135.2(4) . . . . ?
C41 C34 C35 C36 -175.8(7) . . . . ?
C45 C30 C46 Ti1 -66.0(6) . . . . ?
C45 C30 C46 C47 1.7(10) . . . . ?
C45 C49 C50 C53 -177.1(7) . . . . ?
C45 C49 C50 K2 -54.6(7) . . . . ?
C46 C30 C45 Ti1 64.0(6) . . . . ?
C46 C30 C45 C49 -31.4(10) . . . . ?
C46 C30 C45 K2 91.3(9) . . . . ?
C46 C47 C48 C49 -27.8(10) . . . . ?
C46 C47 C48 C51 153.5(7) . . . . ?
C47 C48 C49 C45 -1.2(9) . . . . ?
C47 C48 C49 C50 -176.5(6) . . . . ?
C47 C48 C49 K2 -77.6(7) . . . . ?
C47 C48 C51 C52 177.8(7) . . . . ?
C48 C49 C50 C53 -2.2(11) . . . . ?
C48 C49 C50 K2 120.2(6) . . . . ?
C48 C51 C52 C53 -0.7(10) . . . . ?
C48 C51 C52 C57 175.6(7) . . . . ?
C49 C48 C51 C52 -0.8(10) . . . . ?
C49 C50 C53 C52 0.7(11) . . . . ?
C49 C50 C53 C54 -176.1(7) . . . . ?
C50 C53 C54 C55 173.3(7) . . . . ?
C51 C48 C49 C45 177.6(6) . . . . ?
C51 C48 C49 C50 2.3(10) . . . . ?
C51 C48 C49 K2 101.2(6) . . . . ?
C51 C52 C53 C50 0.8(10) . . . . ?
C51 C52 C53 C54 177.8(6) . . . . ?
C51 C52 C57 C56 -174.7(7) . . . . ?
C52 C53 C54 C55 -3.5(11) . . . . ?
C53 C52 C57 C56 1.6(11) . . . . ?
C53 C54 C55 C56 2.7(12) . . . . ?
C54 C55 C56 C57 0.4(12) . . . . ?
C55 C56 C57 C52 -2.5(12) . . . . ?
C57 C52 C53 C50 -175.6(7) . . . . ?
C57 C52 C53 C54 1.4(10) . . . . ?
K1 O4 C59 C60 -36.8(15) . . . . ?
K1 O5 C60 C59 -51.2(12) . . . . ?
K1 O6 C63 C64 41.8(8) . . . . ?
K1 O8 C67 C68 -41.2(8) . . . . ?
K1 O10 C71 C72 61.6(7) . . . . ?
C58 O4 C59 C60 146.8(12) . . . . ?
O4 C59 C60 O5 60.4(16) . . . . ?
C61 O5 C60 C59 169.1(11) . . . . ?
C62 O6 C63 C64 -174.4(8) . . . . ?
O6 C63 C64 O7 -63.0(8) . . . . ?
C63 C64 O7 K1 53.0(7) . . . . ?
C63 C64 O7 C65 -173.2(7) . . . . ?
C66 O8 C67 C68 173.4(7) . . . . ?
O8 C67 C68 O9 61.9(9) . . . . ?
C67 C68 O9 K1 -51.2(7) . . . . ?
C67 C68 O9 C69 179.9(7) . . . . ?
C70 O10 C71 C72 -84.7(9) . . . . ?
O10 C71 C72 O11 -67.5(9) . . . . ?
C71 C72 O11 K1 32.2(8) . . . . ?
C71 C72 O11 C73 175.8(7) . . . . ?
K2 O2 C16 C17 83.3(6) . . . . ?
K2 O2 C16 C21 -98.3(6) . . . . ?
K2 O3 C31 C32 -85.5(5) . . . . ?
K2 O3 C31 C36 93.0(6) . . . . ?
K2 C16 C17 C1 50.4(6) . . . . ?
K2 C16 C17 C18 -126.7(6) . . . . ?
K2 C16 C21 C20 119.6(6) . . . . ?
K2 C16 C21 C22 -60.3(8) . . . . ?
K2 C31 C32 C1 -75.8(5) . . . . ?
K2 C31 C32 C33 106.1(6) . . . . ?
K2 C31 C36 C35 -101.1(6) . . . . ?
K2 C31 C36 C37 78.6(7) . . . . ?
K2 C32 C33 C34 71.0(7) . . . . ?
K2 C45 C49 C48 -113.3(5) . . . . ?
K2 C45 C49 C50 61.7(7) . . . . ?
K2 C49 C50 C53 -122.5(7) . . . . ?
K2 C50 C53 C52 -93.1(7) . . . . ?
K2 C50 C53 C54 90.1(8) . . . . ?
K2 C74 O12 C75 135.5(7) . . . . ?
K2 O12 C75 C76 -48.6(7) . . . . ?
C74 O12 C75 C76 172.8(6) . . . . ?
O12 C75 C76 O13 68.1(7) . . . . ?
C75 C76 O13 K2 -49.0(6) . . . . ?
C75 C76 O13 C77 172.5(6) . . . . ?
Ti2 O14 C107 C108 -175.6(5) . . . . ?
Ti2 O14 C107 C112 4.3(8) . . . . ?
Ti2 O15 C93 C94 13.7(7) . . . . ?
Ti2 O15 C93 C98 -166.4(5) . . . . ?
Ti2 O15 C93 K3 100.7(4) . . . . ?
Ti2 O16 C79 C80 3.0(8) . . . . ?
Ti2 O16 C79 C84 -174.0(5) . . . . ?
Ti2 O16 C79 K3 -82.9(3) . . . . ?
Ti2 C78 C80 C79 -10.6(7) . . . . ?
Ti2 C78 C80 C81 170.6(6) . . . . ?
Ti2 C78 C80 K3 48.0(3) . . . . ?
Ti2 C78 C94 C93 -15.2(7) . . . . ?
Ti2 C78 C94 C95 164.0(6) . . . . ?
Ti2 C78 C112 C107 -10.5(7) . . . . ?
Ti2 C78 C112 C111 170.5(5) . . . . ?
Ti2 C121 C122 C123 60.8(6) . . . . ?
Ti2 C121 C126 C125 -39.9(7) . . . . ?
Ti2 C121 C126 C127 139.0(6) . . . . ?
Ti2 C122 C123 C124 67.4(6) . . . . ?
Ti2 C123 C124 C125 100.1(7) . . . . ?
Ti2 C124 C125 C126 44.6(7) . . . . ?
Ti2 C124 C125 C130 -133.9(6) . . . . ?
O14 C107 C108 C109 176.9(6) . . . . ?
O14 C107 C108 C113 -4.2(10) . . . . ?
O14 C107 C112 C78 5.4(8) . . . . ?
O14 C107 C112 C111 -175.6(5) . . . . ?
O15 C93 C94 C78 3.2(8) . . . . ?
O15 C93 C94 C95 -176.1(6) . . . . ?
O15 C93 C98 C97 177.2(6) . . . . ?
O15 C93 C98 C99 -1.6(10) . . . . ?
O16 C79 C80 C78 6.1(9) . . . . ?
O16 C79 C80 C81 -175.0(6) . . . . ?
O16 C79 C80 K3 -71.6(5) . . . . ?
O16 C79 C84 C83 174.5(6) . . . . ?
O16 C79 C84 C85 -7.1(10) . . . . ?
C78 C80 C81 C82 178.2(6) . . . . ?
C78 C94 C95 C96 177.4(7) . . . . ?
C79 C80 C81 C82 -0.5(10) . . . . ?
C79 C84 C85 C86 -60.2(8) . . . . ?
C79 C84 C85 C87 -179.6(6) . . . . ?
C79 C84 C85 C88 59.3(9) . . . . ?
C80 C78 C94 C93 100.0(7) . . . . ?
C80 C78 C94 C95 -80.7(8) . . . . ?
C80 C78 C112 C107 -127.9(6) . . . . ?
C80 C78 C112 C111 53.2(9) . . . . ?
C80 C79 C84 C83 -2.3(10) . . . . ?
C80 C79 C84 C85 176.0(6) . . . . ?
C80 C81 C82 C83 -0.3(10) . . . . ?
C80 C81 C82 C89 178.1(6) . . . . ?
C81 C82 C83 C84 -0.2(10) . . . . ?
C81 C82 C89 C90 5.7(10) . . . . ?
C81 C82 C89 C91 125.3(7) . . . . ?
C81 C82 C89 C92 -116.2(7) . . . . ?
C82 C83 C84 C79 1.5(10) . . . . ?
C82 C83 C84 C85 -176.9(6) . . . . ?
C83 C82 C89 C90 -176.0(7) . . . . ?
C83 C82 C89 C91 -56.3(9) . . . . ?
C83 C82 C89 C92 62.2(9) . . . . ?
C83 C84 C85 C86 118.1(7) . . . . ?
C83 C84 C85 C87 -1.3(9) . . . . ?
C83 C84 C85 C88 -122.4(7) . . . . ?
C84 C79 C80 C78 -177.0(6) . . . . ?
C84 C79 C80 C81 1.9(10) . . . . ?
C84 C79 C80 K3 105.3(7) . . . . ?
C89 C82 C83 C84 -178.6(7) . . . . ?
C93 C94 C95 C96 -3.4(10) . . . . ?
C93 C98 C99 C100 65.5(9) . . . . ?
C93 C98 C99 C101 -54.9(9) . . . . ?
C93 C98 C99 C102 -174.9(7) . . . . ?
C94 C78 C80 C79 -125.1(6) . . . . ?
C94 C78 C80 C81 56.2(9) . . . . ?
C94 C78 C80 K3 -66.5(5) . . . . ?
C94 C78 C112 C107 106.3(7) . . . . ?
C94 C78 C112 C111 -72.7(9) . . . . ?
C94 C93 C98 C97 -2.9(10) . . . . ?
C94 C93 C98 C99 178.3(6) . . . . ?
C94 C95 C96 C97 1.8(10) . . . . ?
C94 C95 C96 C103 -178.3(7) . . . . ?
C94 C95 C96 C603 151.4(15) . . . . ?
C95 C96 C97 C98 -0.7(11) . . . . ?
C95 C96 C103 C104 -113.2(8) . . . . ?
C95 C96 C103 C105 -2.1(12) . . . . ?
C95 C96 C103 C106 130.5(9) . . . . ?
C95 C96 C603 C604 -104.8(18) . . . . ?
C95 C96 C603 C605 9(3) . . . . ?
C95 C96 C603 C606 142.7(16) . . . . ?
C96 C97 C98 C93 1.3(11) . . . . ?
C96 C97 C98 C99 -179.9(7) . . . . ?
C97 C96 C103 C104 66.7(10) . . . . ?
C97 C96 C103 C105 177.9(8) . . . . ?
C97 C96 C103 C106 -49.6(11) . . . . ?
C97 C96 C603 C604 47.5(16) . . . . ?
C97 C96 C603 C605 160.8(16) . . . . ?
C97 C96 C603 C606 -65.0(18) . . . . ?
C97 C98 C99 C100 -113.3(8) . . . . ?
C97 C98 C99 C101 126.3(7) . . . . ?
C97 C98 C99 C102 6.3(10) . . . . ?
C98 C93 C94 C78 -176.7(6) . . . . ?
C98 C93 C94 C95 3.9(10) . . . . ?
C103 C96 C97 C98 179.4(7) . . . . ?
C603 C96 C97 C98 -159.3(11) . . . . ?
C107 C108 C109 C110 -0.3(10) . . . . ?
C107 C108 C113 C114 -55.4(9) . . . . ?
C107 C108 C113 C115 -176.7(7) . . . . ?
C107 C108 C113 C116 65.9(8) . . . . ?
C108 C107 C112 C78 -174.8(6) . . . . ?
C108 C107 C112 C111 4.3(10) . . . . ?
C108 C109 C110 C111 2.1(10) . . . . ?
C108 C109 C110 C117 179.0(6) . . . . ?
C109 C108 C113 C114 123.4(7) . . . . ?
C109 C108 C113 C115 2.2(10) . . . . ?
C109 C108 C113 C116 -115.3(7) . . . . ?
C109 C110 C111 C112 -0.7(10) . . . . ?
C109 C110 C117 C118 -66.2(8) . . . . ?
C109 C110 C117 C119 54.1(8) . . . . ?
C109 C110 C117 C120 175.0(6) . . . . ?
C110 C111 C112 C78 176.5(6) . . . . ?
C110 C111 C112 C107 -2.4(10) . . . . ?
C111 C110 C117 C118 110.5(7) . . . . ?
C111 C110 C117 C119 -129.2(7) . . . . ?
C111 C110 C117 C120 -8.3(9) . . . . ?
C112 C78 C80 C79 107.0(7) . . . . ?
C112 C78 C80 C81 -71.8(8) . . . . ?
C112 C78 C80 K3 165.6(5) . . . . ?
C112 C78 C94 C93 -133.0(6) . . . . ?
C112 C78 C94 C95 46.2(9) . . . . ?
C112 C107 C108 C109 -3.0(10) . . . . ?
C112 C107 C108 C113 175.9(6) . . . . ?
C113 C108 C109 C110 -179.2(7) . . . . ?
C117 C110 C111 C112 -177.4(6) . . . . ?
C121 C122 C123 Ti2 -68.6(6) . . . . ?
C121 C122 C123 C124 -1.2(10) . . . . ?
C121 C126 C127 C128 -178.6(7) . . . . ?
C122 C121 C126 C125 28.0(10) . . . . ?
C122 C121 C126 C127 -153.1(7) . . . . ?
C122 C123 C124 Ti2 -68.5(6) . . . . ?
C122 C123 C124 C125 31.5(10) . . . . ?
C123 C124 C125 C126 -31.2(10) . . . . ?
C123 C124 C125 C130 150.3(7) . . . . ?
C124 C125 C126 C121 1.5(9) . . . . ?
C124 C125 C126 C127 -177.5(7) . . . . ?
C124 C125 C130 C129 177.2(7) . . . . ?
C125 C126 C127 C128 0.3(10) . . . . ?
C126 C121 C122 Ti2 -89.3(7) . . . . ?
C126 C121 C122 C123 -28.5(10) . . . . ?
C126 C125 C130 C129 -1.2(10) . . . . ?
C126 C127 C128 C129 -1.5(10) . . . . ?
C126 C127 C128 C134 -179.8(7) . . . . ?
C127 C128 C129 C130 1.4(10) . . . . ?
C127 C128 C129 C131 -178.5(7) . . . . ?
C127 C128 C134 C133 177.9(8) . . . . ?
C128 C129 C130 C125 0.0(10) . . . . ?
C128 C129 C131 C132 0.4(11) . . . . ?
C129 C128 C134 C133 -0.5(11) . . . . ?
C129 C131 C132 C133 -0.2(12) . . . . ?
C130 C125 C126 C121 -179.9(6) . . . . ?
C130 C125 C126 C127 1.1(10) . . . . ?
C130 C129 C131 C132 -179.5(7) . . . . ?
C131 C129 C130 C125 179.8(7) . . . . ?
C131 C132 C133 C134 -0.4(13) . . . . ?
C132 C133 C134 C128 0.7(13) . . . . ?
C134 C128 C129 C130 179.8(7) . . . . ?
C134 C128 C129 C131 -0.1(10) . . . . ?
K3 O15 C93 C94 -86.9(6) . . . . ?
K3 O15 C93 C98 93.0(6) . . . . ?
K3 O16 C79 C80 85.9(6) . . . . ?
K3 O16 C79 C84 -91.1(6) . . . . ?
K3 C79 C80 C78 77.7(5) . . . . ?
K3 C79 C80 C81 -103.5(6) . . . . ?
K3 C79 C84 C83 100.2(6) . . . . ?
K3 C79 C84 C85 -81.5(6) . . . . ?
K3 C80 C81 C82 -69.0(8) . . . . ?
K3 C93 C94 C78 -53.2(6) . . . . ?
K3 C93 C94 C95 127.5(5) . . . . ?
K3 C93 C98 C97 -122.9(6) . . . . ?
K3 C93 C98 C99 58.3(7) . . . . ?
K3 C121 C122 Ti2 49.7(4) . . . . ?
K3 C121 C122 C123 110.5(7) . . . . ?
K3 C121 C126 C125 -113.0(6) . . . . ?
K3 C121 C126 C127 65.9(8) . . . . ?
K3 O17 C136 C137 56.2(6) . . . . ?
K3 C137 O18 C138 156.6(7) . . . . ?
C135 O17 C136 C137 -172.7(6) . . . . ?
O17 C136 C137 K3 -39.5(5) . . . . ?
O17 C136 C137 O18 -68.6(7) . . . . ?
C136 C137 O18 K3 41.2(7) . . . . ?
C136 C137 O18 C138 -162.1(6) . . . . ?
K4 O19 C140 C141 -31.8(15) . . . . ?
K4 O21 C144 C145 -31(3) . . . . ?
K4 O521 C644 C645 -32(2) . . . . ?
K4 O23 C148 C149 -35.0(9) . . . . ?
C139 O19 C140 C141 -174.9(12) . . . . ?
O19 C140 C141 O20 42.1(16) . . . . ?
C140 C141 O20 K4 -31.4(13) . . . . ?
C140 C141 O20 C142 164.5(10) . . . . ?
C143 O21 C144 C145 -175(2) . . . . ?
O21 C144 C145 O22 35(4) . . . . ?
C144 C145 O22 K4 -19(2) . . . . ?
C144 C145 O22 C146 162(3) . . . . ?
C643 O521 C644 C645 -173.2(17) . . . . ?
O521 C644 C645 O522 66(2) . . . . ?
C644 C645 O522 K4 -58.3(16) . . . . ?
C644 C645 O522 C646 93(2) . . . . ?
C147 O23 C148 C149 174.2(8) . . . . ?
O23 C148 C149 O24 58.9(10) . . . . ?
C148 C149 O24 K4 -53.2(8) . . . . ?
C148 C149 O24 C150 164.2(7) . . . . ?

_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 1.115
_oxdiff_exptl_absorpt_empirical_full_min 0.945
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_o3ctianth_2nd
_database_code_depnum_ccdc_archive 'CCDC 1829609'
_audit_update_record             
;
2018-03-14 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2017-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H102 K2 O7 Ti, C4 H8 O'
_chemical_formula_sum            'C77 H110 K2 O8 Ti'
_chemical_formula_weight         1289.74
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6112(9)
_cell_length_b                   35.8757(6)
_cell_length_c                   22.0952(15)
_cell_angle_alpha                90
_cell_angle_beta                 138.195(13)
_cell_angle_gamma                90
_cell_volume                     7192.1(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31156
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.7210
_cell_measurement_theta_min      2.8660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90400
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            81103
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         3.102
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_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    4.00    --  -30.00  45.00   0.00  360
  2  ω   -120.00  60.00   0.50    4.00    --  -30.00  45.00  90.00  360
  3  ω   -120.00  60.00   0.50    4.00    --  -30.00  45.00 180.00  360
  4  ω   -120.00  60.00   0.50    4.00    --  -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      0.0777901000
_diffrn_orient_matrix_UB_12      -0.0019501000
_diffrn_orient_matrix_UB_13      0.0358601000
_diffrn_orient_matrix_UB_21      -0.0076524000
_diffrn_orient_matrix_UB_22      -0.0193606000
_diffrn_orient_matrix_UB_23      0.0021874000
_diffrn_orient_matrix_UB_31      -0.0010471000
_diffrn_orient_matrix_UB_32      -0.0034969000
_diffrn_orient_matrix_UB_33      -0.0320746000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11472
_reflns_number_total             16460
_reflns_odcompleteness_completeness 98.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         16460
_refine_ls_number_restraints     924
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.032
_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)+(0.0590P)²+6.0430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C26, C27, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C62, C63, C64, C65, O105, C162, C163, C164, C165
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C66, C67, C68, C69, O106, C166, C167, C168, C169, O7, C70, C71, C72, C73,
 O107, C170, C171, C172, C173, O8, C74, C75, C76, C77, C174, C175, C176, C177
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C26 \\sim C27 \\sim C28 \\sim C29: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
O5 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim O105 \\sim C162 \\sim C163
\\sim C164 \\sim C165: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
O6 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim O106 \\sim C166 \\sim C167
\\sim C168 \\sim C169 \\sim O7 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim
O107 \\sim C170 \\sim C171 \\sim C172 \\sim C173 \\sim O8 \\sim C74 \\sim C75
\\sim C76 \\sim C77 \\sim C174 \\sim C175 \\sim C176 \\sim C177: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
4. Same fragment restrains
{C12, C13, C14, C15} sigma for 1-2: 0.02, 1-3: 0.04
as
{C26, C27, C28, C29}
{C12, C13, C14, C15} sigma for 1-2: 0.02, 1-3: 0.04
as
{C126, C127, C128, C129}
{O4, C58, C59, C60, C61} sigma for 1-2: 0.02, 1-3: 0.04
as
{O5, C62, C63, C64, C65}
{O4, C58, C59, C60, C61} sigma for 1-2: 0.02, 1-3: 0.04
as
{O105, C162, C163, C164, C165}
{O4, C58, C59, C60, C61} sigma for 1-2: 0.02, 1-3: 0.04
as
{O6, C66, C67, C68, C69}
{O4, C58, C59, C60, C61} sigma for 1-2: 0.02, 1-3: 0.04
as
{O106, C166, C167, C168, C169}
{O4, C58, C59, C60, C61} sigma for 1-2: 0.02, 1-3: 0.04
as
{O7, C70, C71, C72, C73}
{O4, C58, C59, C60, C61} sigma for 1-2: 0.02, 1-3: 0.04
as
{O107, C170, C171, C172, C173}
{O4, C58, C59, C60, C61} sigma for 1-2: 0.01, 1-3: 0.01
as
{O8, C74, C75, C76, C77}
{C74, C75, C76, C77} sigma for 1-2: 0.01, 1-3: 0.01
as
{C174, C175, C176, C177}
5. Others
 Sof(C126)=Sof(C127)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C128)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=Sof(C129)=Sof(H12G)=Sof(H12H)=Sof(H12I)=1-FVAR(1)
 Sof(C26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(O105)=Sof(C162)=Sof(H16A)=Sof(H16B)=Sof(C163)=Sof(H16C)=Sof(H16D)=
 Sof(C164)=Sof(H16E)=Sof(H16F)=Sof(C165)=Sof(H16G)=Sof(H16H)=1-FVAR(2)
 Sof(O5)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=
 Sof(H64A)=Sof(H64B)=Sof(C65)=Sof(H65A)=Sof(H65B)=FVAR(2)
 Sof(O106)=Sof(C166)=Sof(H16I)=Sof(H16J)=Sof(C167)=Sof(H16K)=Sof(H16L)=
 Sof(C168)=Sof(H16M)=Sof(H16N)=Sof(C169)=Sof(H16O)=Sof(H16P)=1-FVAR(3)
 Sof(O6)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=
 Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(H69A)=Sof(H69B)=FVAR(3)
 Sof(O107)=Sof(C170)=Sof(H17A)=Sof(H17B)=Sof(C171)=Sof(H17C)=Sof(H17D)=
 Sof(C172)=Sof(H17E)=Sof(H17F)=Sof(C173)=Sof(H17G)=Sof(H17H)=1-FVAR(4)
 Sof(O7)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=
 Sof(H72A)=Sof(H72B)=Sof(C73)=Sof(H73A)=Sof(H73B)=FVAR(4)
 Sof(C174)=Sof(H17I)=Sof(H17J)=Sof(C175)=Sof(H17K)=Sof(H17L)=Sof(C176)=
 Sof(H17M)=Sof(H17N)=Sof(C177)=Sof(H17O)=Sof(H17P)=1-FVAR(5)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=
 Sof(H76B)=Sof(C77)=Sof(H77A)=Sof(H77B)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,
 H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C162(H16A,H16B),
 C163(H16C,H16D), C164(H16E,H16F), C165(H16G,H16H), C66(H66A,H66B), C67(H67A,
 H67B), C68(H68A,H68B), C69(H69A,H69B), C166(H16I,H16J), C167(H16K,H16L),
 C168(H16M,H16N), C169(H16O,H16P), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,
 H72B), C73(H73A,H73B), C170(H17A,H17B), C171(H17C,H17D), C172(H17E,H17F),
 C173(H17G,H17H), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C174(H17I,H17J), C175(H17K,H17L), C176(H17M,H17N), C177(H17O,H17P)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C18(H18), C20(H20), C32(H32), C34(H34), C50(H50), C51(H51),
 C53(H53), C54(H54), C55(H55), C56(H56)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C127(H12A,H12B,H12C), C128(H12D,H12E,H12F), C129(H12G,
 H12H,H12I), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.28638(4) 0.37558(2) 0.15538(3) 0.01796(10) Uani 1 1 d . . . . .
O1 O 0.28402(17) 0.37852(4) 0.06530(11) 0.0218(3) Uani 1 1 d . . . . .
O2 O 0.42431(17) 0.41571(4) 0.24841(10) 0.0200(3) Uani 1 1 d . . . . .
O3 O 0.30078(17) 0.33297(4) 0.21755(11) 0.0217(4) Uani 1 1 d . . . . .
C1 C 0.5048(2) 0.35021(6) 0.23126(15) 0.0180(5) Uani 1 1 d . . . . .
C2 C 0.3995(2) 0.36676(6) 0.08350(16) 0.0197(5) Uani 1 1 d . . . . .
C3 C 0.5229(3) 0.35285(6) 0.17147(16) 0.0195(5) Uani 1 1 d . . . . .
C4 C 0.6470(3) 0.34276(6) 0.19548(16) 0.0219(5) Uani 1 1 d . . . . .
H4 H 0.7306 0.3349 0.2546 0.026 Uiso 1 1 calc R . . . .
C5 C 0.6509(3) 0.34392(6) 0.13438(17) 0.0227(5) Uani 1 1 d . . . . .
C6 C 0.5250(3) 0.35716(6) 0.04714(17) 0.0240(5) Uani 1 1 d . . . . .
H6 H 0.5254 0.3580 0.0053 0.029 Uiso 1 1 calc R . . . .
C7 C 0.3983(3) 0.36923(6) 0.01934(16) 0.0218(5) Uani 1 1 d . . . . .
C8 C 0.2631(3) 0.38420(7) -0.07740(17) 0.0280(6) Uani 1 1 d . . . . .
C9 C 0.2305(3) 0.42471(7) -0.07360(17) 0.0310(6) Uani 1 1 d . . . . .
H9A H 0.1996 0.4253 -0.0463 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.1537 0.4346 -0.1340 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.3180 0.4395 -0.0381 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.1272(3) 0.36000(8) -0.12633(18) 0.0359(6) Uani 1 1 d . . . . .
H10A H 0.1452 0.3349 -0.1315 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.0433 0.3699 -0.1858 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.1084 0.3600 -0.0922 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.2869(3) 0.38411(9) -0.13523(19) 0.0417(7) Uani 1 1 d . . . . .
H11A H 0.3684 0.4001 -0.1077 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.1995 0.3930 -0.1951 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.3077 0.3592 -0.1390 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.7900(3) 0.33045(7) 0.16474(18) 0.0275(6) Uani 1 1 d D . . . .
C13 C 0.8331(3) 0.29160(8) 0.2088(2) 0.0366(7) Uani 1 1 d D . . . .
H13A H 0.8598 0.2936 0.2630 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.9153 0.2822 0.2239 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.7510 0.2749 0.1670 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.9174(3) 0.35742(8) 0.2350(2) 0.0377(7) Uani 1 1 d D . . . .
H14A H 0.8935 0.3815 0.2077 0.057 Uiso 1 1 calc GR . . . .
H14B H 1.0052 0.3482 0.2563 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.9334 0.3596 0.2852 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.7664(3) 0.32703(8) 0.0857(2) 0.0353(6) Uani 1 1 d D . . . .
H15A H 0.6870 0.3100 0.0414 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.8549 0.3179 0.1077 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.7425 0.3511 0.0582 0.053 Uiso 1 1 calc GR . . . .
C16 C 0.5721(2) 0.40849(6) 0.31770(15) 0.0189(5) Uani 1 1 d . . . . .
C17 C 0.6202(2) 0.37395(6) 0.31640(15) 0.0183(5) Uani 1 1 d . . . . .
C18 C 0.7684(2) 0.36423(6) 0.38916(15) 0.0198(5) Uani 1 1 d . . . . .
H18 H 0.7984 0.3409 0.3892 0.024 Uiso 1 1 calc R . . . .
C19 C 0.8728(3) 0.38816(7) 0.46148(16) 0.0226(5) Uani 1 1 d . . . . .
C20 C 0.8224(3) 0.42251(7) 0.45939(16) 0.0238(5) Uani 1 1 d . . . . .
H20 H 0.8913 0.4389 0.5071 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6750(3) 0.43386(6) 0.39014(16) 0.0213(5) Uani 1 1 d . . . . .
C22 C 0.6294(3) 0.47211(7) 0.39501(16) 0.0260(5) Uani 1 1 d . . . . .
C23 C 0.5469(3) 0.49533(7) 0.30930(18) 0.0346(6) Uani 1 1 d . . . . .
H23A H 0.6041 0.4963 0.2991 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.5319 0.5202 0.3175 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.4532 0.4840 0.2579 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.5290(3) 0.46726(7) 0.40403(19) 0.0334(6) Uani 1 1 d . . . . .
H24A H 0.4392 0.4553 0.3506 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.5069 0.4913 0.4108 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.5781 0.4522 0.4563 0.050 Uiso 1 1 calc GR . . . .
C25 C 0.7643(3) 0.49503(7) 0.47704(18) 0.0358(7) Uani 1 1 d . . . . .
H25A H 0.8173 0.4816 0.5320 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.7321 0.5185 0.4783 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.8276 0.4993 0.4720 0.054 Uiso 1 1 calc GR . . . .
C26 C 1.0345(17) 0.3782(3) 0.5419(9) 0.034(2) Uani 0.550(5) 1 d D U P A 1
C27 C 1.1251(6) 0.40668(16) 0.5474(4) 0.0430(15) Uani 0.550(5) 1 d D U P A 1
H27A H 1.0910 0.4073 0.4906 0.065 Uiso 0.550(5) 1 calc GR . P A 1
H27B H 1.2272 0.3996 0.5950 0.065 Uiso 0.550(5) 1 calc GR . P A 1
H27C H 1.1140 0.4309 0.5600 0.065 Uiso 0.550(5) 1 calc GR . P A 1
C28 C 1.0843(5) 0.37893(16) 0.6305(3) 0.0392(14) Uani 0.550(5) 1 d D U P A 1
H28A H 1.0683 0.4033 0.6397 0.059 Uiso 0.550(5) 1 calc GR . P A 1
H28B H 1.1873 0.3729 0.6799 0.059 Uiso 0.550(5) 1 calc GR . P A 1
H28C H 1.0288 0.3610 0.6277 0.059 Uiso 0.550(5) 1 calc GR . P A 1
C29 C 1.0696(6) 0.33921(15) 0.5326(4) 0.0409(15) Uani 0.550(5) 1 d D U P A 1
H29A H 1.0148 0.3208 0.5294 0.061 Uiso 0.550(5) 1 calc GR . P A 1
H29B H 1.1732 0.3343 0.5842 0.061 Uiso 0.550(5) 1 calc GR . P A 1
H29C H 1.0428 0.3382 0.4782 0.061 Uiso 0.550(5) 1 calc GR . P A 1
C126 C 1.0405(16) 0.3780(3) 0.5369(9) 0.023(3) Uani 0.450(5) 1 d D . P A 2
C127 C 1.1399(7) 0.4087(2) 0.6084(5) 0.052(2) Uani 0.450(5) 1 d D . P A 2
H12A H 1.1244 0.4314 0.5792 0.079 Uiso 0.450(5) 1 calc GR . P A 2
H12B H 1.2412 0.4013 0.6514 0.079 Uiso 0.450(5) 1 calc GR . P A 2
H12C H 1.1162 0.4127 0.6394 0.079 Uiso 0.450(5) 1 calc GR . P A 2
C128 C 1.0676(7) 0.34182(18) 0.5837(5) 0.0422(19) Uani 0.450(5) 1 d D . P A 2
H12D H 1.0435 0.3453 0.6145 0.063 Uiso 0.450(5) 1 calc GR . P A 2
H12E H 1.1695 0.3349 0.6268 0.063 Uiso 0.450(5) 1 calc GR . P A 2
H12F H 1.0070 0.3224 0.5392 0.063 Uiso 0.450(5) 1 calc GR . P A 2
C129 C 1.0872(7) 0.3723(2) 0.4920(5) 0.051(2) Uani 0.450(5) 1 d D . P A 2
H12G H 1.0298 0.3526 0.4481 0.076 Uiso 0.450(5) 1 calc GR . P A 2
H12H H 1.1898 0.3658 0.5376 0.076 Uiso 0.450(5) 1 calc GR . P A 2
H12I H 1.0713 0.3949 0.4624 0.076 Uiso 0.450(5) 1 calc GR . P A 2
C30 C 0.3936(2) 0.30402(6) 0.24832(15) 0.0199(5) Uani 1 1 d . . . . .
C31 C 0.5027(2) 0.31042(6) 0.25436(15) 0.0190(5) Uani 1 1 d . . . . .
C32 C 0.5949(3) 0.28113(6) 0.28058(16) 0.0219(5) Uani 1 1 d . . . . .
H32 H 0.6660 0.2851 0.2835 0.026 Uiso 1 1 calc R . . . .
C33 C 0.5844(3) 0.24594(6) 0.30266(16) 0.0222(5) Uani 1 1 d . . . . .
C34 C 0.4790(3) 0.24130(6) 0.29907(16) 0.0237(5) Uani 1 1 d . . . . .
H34 H 0.4726 0.2182 0.3152 0.028 Uiso 1 1 calc R . . . .
C35 C 0.3813(3) 0.26950(6) 0.27250(16) 0.0225(5) Uani 1 1 d . . . . .
C36 C 0.2628(3) 0.26227(7) 0.26659(18) 0.0282(6) Uani 1 1 d . . . . .
C37 C 0.1109(3) 0.26406(8) 0.1672(2) 0.0376(7) Uani 1 1 d . . . . .
H37A H 0.0991 0.2877 0.1420 0.056 Uiso 1 1 calc GR . . . .
H37B H 0.0361 0.2612 0.1632 0.056 Uiso 1 1 calc GR . . . .
H37C H 0.1022 0.2444 0.1338 0.056 Uiso 1 1 calc GR . . . .
C38 C 0.2714(3) 0.29169(8) 0.3209(2) 0.0348(6) Uani 1 1 d . . . . .
H38A H 0.3706 0.2931 0.3814 0.052 Uiso 1 1 calc GR . . . .
H38B H 0.2064 0.2848 0.3235 0.052 Uiso 1 1 calc GR . . . .
H38C H 0.2425 0.3155 0.2918 0.052 Uiso 1 1 calc GR . . . .
C39 C 0.2799(3) 0.22373(8) 0.3041(2) 0.0388(7) Uani 1 1 d . . . . .
H39A H 0.2717 0.2047 0.2700 0.058 Uiso 1 1 calc GR . . . .
H39B H 0.2040 0.2204 0.2991 0.058 Uiso 1 1 calc GR . . . .
H39C H 0.3747 0.2221 0.3668 0.058 Uiso 1 1 calc GR . . . .
C40 C 0.6920(3) 0.21471(7) 0.33489(18) 0.0286(6) Uani 1 1 d . . . . .
C41 C 0.8408(3) 0.22321(9) 0.4330(2) 0.0545(9) Uani 1 1 d . . . . .
H41A H 0.8753 0.2471 0.4355 0.082 Uiso 1 1 calc GR . . . .
H41B H 0.9109 0.2044 0.4541 0.082 Uiso 1 1 calc GR . . . .
H41C H 0.8293 0.2234 0.4709 0.082 Uiso 1 1 calc GR . . . .
C42 C 0.7120(4) 0.21210(9) 0.2757(3) 0.0512(9) Uani 1 1 d . . . . .
H42A H 0.6174 0.2094 0.2133 0.077 Uiso 1 1 calc GR . . . .
H42B H 0.7721 0.1909 0.2938 0.077 Uiso 1 1 calc GR . . . .
H42C H 0.7589 0.2343 0.2827 0.077 Uiso 1 1 calc GR . . . .
C43 C 0.6408(4) 0.17643(8) 0.3336(3) 0.0560(10) Uani 1 1 d . . . . .
H43A H 0.6348 0.1766 0.3743 0.084 Uiso 1 1 calc GR . . . .
H43B H 0.7099 0.1578 0.3526 0.084 Uiso 1 1 calc GR . . . .
H43C H 0.5455 0.1710 0.2732 0.084 Uiso 1 1 calc GR . . . .
C44 C 0.1077(3) 0.42810(7) 0.05604(17) 0.0241(5) Uani 1 1 d . . . . .
C45 C 0.0384(3) 0.39249(7) 0.02433(17) 0.0262(5) Uani 1 1 d . . . . .
C46 C 0.0383(3) 0.37282(7) 0.07796(18) 0.0277(6) Uani 1 1 d . . . . .
C47 C 0.1058(3) 0.38951(7) 0.15998(18) 0.0277(6) Uani 1 1 d . . . . .
C48 C 0.1162(3) 0.42944(7) 0.17086(16) 0.0234(5) Uani 1 1 d . . . . .
C49 C 0.1156(2) 0.45020(6) 0.11457(15) 0.0211(5) Uani 1 1 d . . . . .
C50 C 0.1290(3) 0.48831(7) 0.12248(16) 0.0242(5) Uani 1 1 d . . . . .
H50 H 0.1267 0.5016 0.0854 0.029 Uiso 1 1 calc R . . . .
C51 C 0.1307(3) 0.44806(7) 0.23171(17) 0.0270(5) Uani 1 1 d . . . . .
H51 H 0.1297 0.4345 0.2671 0.032 Uiso 1 1 calc R . . . .
C52 C 0.1474(3) 0.48765(7) 0.24188(17) 0.0280(6) Uani 1 1 d . . . . .
C53 C 0.1659(3) 0.50729(8) 0.30511(19) 0.0363(7) Uani 1 1 d . . . . .
H53 H 0.1685 0.4942 0.3425 0.044 Uiso 1 1 calc R . . . .
C54 C 0.1804(3) 0.54565(8) 0.31275(19) 0.0396(7) Uani 1 1 d . . . . .
H54 H 0.1914 0.5581 0.3544 0.047 Uiso 1 1 calc R . . . .
C55 C 0.1785(3) 0.56547(8) 0.25789(19) 0.0379(7) Uani 1 1 d . . . . .
H55 H 0.1880 0.5913 0.2629 0.046 Uiso 1 1 calc R . . . .
C56 C 0.1625(3) 0.54715(7) 0.19605(18) 0.0308(6) Uani 1 1 d . . . . .
H56 H 0.1624 0.5608 0.1602 0.037 Uiso 1 1 calc R . . . .
C57 C 0.1463(3) 0.50813(7) 0.18633(16) 0.0253(5) Uani 1 1 d . . . . .
K1 K 0.40790(6) 0.45030(2) 0.13052(4) 0.03047(14) Uani 1 1 d . . . . .
O4 O 0.3283(3) 0.51911(5) 0.06679(15) 0.0494(6) Uani 1 1 d D . . . .
C58 C 0.2789(4) 0.52624(8) -0.0155(2) 0.0522(9) Uani 1 1 d D . . . .
H58A H 0.1780 0.5179 -0.0666 0.063 Uiso 1 1 calc R . . . .
H58B H 0.3400 0.5130 -0.0164 0.063 Uiso 1 1 calc R . . . .
C59 C 0.2888(4) 0.56757(8) -0.0219(2) 0.0434(7) Uani 1 1 d D . . . .
H59A H 0.3571 0.5730 -0.0231 0.052 Uiso 1 1 calc R . . . .
H59B H 0.1929 0.5778 -0.0762 0.052 Uiso 1 1 calc R . . . .
C60 C 0.3434(4) 0.58331(8) 0.0621(2) 0.0462(8) Uani 1 1 d D . . . .
H60A H 0.4487 0.5879 0.1090 0.055 Uiso 1 1 calc R . . . .
H60B H 0.2928 0.6063 0.0489 0.055 Uiso 1 1 calc R . . . .
C61 C 0.3071(4) 0.55311(8) 0.0899(2) 0.0516(8) Uani 1 1 d D . . . .
H61A H 0.3722 0.5542 0.1546 0.062 Uiso 1 1 calc R . . . .
H61B H 0.2060 0.5553 0.0573 0.062 Uiso 1 1 calc R . . . .
O5 O 0.6449(9) 0.4692(3) 0.1871(7) 0.056(2) Uani 0.581(13) 1 d D U P B 1
C62 C 0.7655(9) 0.4436(2) 0.2488(7) 0.0515(19) Uani 0.581(13) 1 d D U P B 1
H62A H 0.7447 0.4204 0.2182 0.062 Uiso 0.581(13) 1 calc R . P B 1
H62B H 0.7834 0.4380 0.2994 0.062 Uiso 0.581(13) 1 calc R . P B 1
C63 C 0.8979(7) 0.46300(19) 0.2817(6) 0.0541(18) Uani 0.581(13) 1 d D U P B 1
H63A H 0.9884 0.4561 0.3438 0.065 Uiso 0.581(13) 1 calc R . P B 1
H63B H 0.9069 0.4572 0.2432 0.065 Uiso 0.581(13) 1 calc R . P B 1
C64 C 0.8617(11) 0.5038(3) 0.2749(8) 0.070(4) Uani 0.581(13) 1 d D U P B 1
H64A H 0.8956 0.5122 0.3298 0.084 Uiso 0.581(13) 1 calc R . P B 1
H64B H 0.9061 0.5192 0.2641 0.084 Uiso 0.581(13) 1 calc R . P B 1
C65 C 0.6969(12) 0.5048(3) 0.1953(10) 0.053(3) Uani 0.581(13) 1 d D U P B 1
H65A H 0.6578 0.5234 0.2050 0.063 Uiso 0.581(13) 1 calc R . P B 1
H65B H 0.6661 0.5112 0.1404 0.063 Uiso 0.581(13) 1 calc R . P B 1
O105 O 0.6366(12) 0.4720(4) 0.1628(7) 0.050(3) Uani 0.419(13) 1 d D U P B 2
C162 C 0.7523(12) 0.4453(3) 0.2129(8) 0.061(3) Uani 0.419(13) 1 d D U P B 2
H16A H 0.7836 0.4415 0.1857 0.073 Uiso 0.419(13) 1 calc R . P B 2
H16B H 0.7210 0.4216 0.2152 0.073 Uiso 0.419(13) 1 calc R . P B 2
C163 C 0.8766(13) 0.4621(3) 0.3076(7) 0.070(3) Uani 0.419(13) 1 d D U P B 2
H16C H 0.8711 0.4537 0.3468 0.084 Uiso 0.419(13) 1 calc R . P B 2
H16D H 0.9721 0.4554 0.3350 0.084 Uiso 0.419(13) 1 calc R . P B 2
C164 C 0.8506(17) 0.5028(4) 0.2913(9) 0.064(4) Uani 0.419(13) 1 d D U P B 2
H16E H 0.9309 0.5149 0.3068 0.076 Uiso 0.419(13) 1 calc R . P B 2
H16F H 0.8421 0.5138 0.3273 0.076 Uiso 0.419(13) 1 calc R . P B 2
C165 C 0.7095(18) 0.5069(4) 0.1922(13) 0.055(4) Uani 0.419(13) 1 d D U P B 2
H16G H 0.6493 0.5265 0.1822 0.066 Uiso 0.419(13) 1 calc R . P B 2
H16H H 0.7291 0.5132 0.1592 0.066 Uiso 0.419(13) 1 calc R . P B 2
K2 K 0.42944(7) 0.37913(2) 0.36349(4) 0.03513(15) Uani 1 1 d . . . . .
O6 O 0.3501(11) 0.3872(3) 0.4427(6) 0.0540(18) Uani 0.483(12) 1 d D U P C 1
C66 C 0.3403(13) 0.4186(2) 0.4750(7) 0.0503(18) Uani 0.483(12) 1 d D U P C 1
H66A H 0.2385 0.4225 0.4399 0.060 Uiso 0.483(12) 1 calc R . P C 1
H66B H 0.3732 0.4403 0.4678 0.060 Uiso 0.483(12) 1 calc R . P C 1
C67 C 0.435(3) 0.4137(4) 0.5747(10) 0.045(2) Uani 0.483(12) 1 d D U P C 1
H67A H 0.5231 0.4289 0.6128 0.054 Uiso 0.483(12) 1 calc R . P C 1
H67B H 0.3803 0.4208 0.5857 0.054 Uiso 0.483(12) 1 calc R . P C 1
C68 C 0.4737(12) 0.3728(3) 0.5941(7) 0.043(2) Uani 0.483(12) 1 d D U P C 1
H68A H 0.5793 0.3692 0.6390 0.051 Uiso 0.483(12) 1 calc R . P C 1
H68B H 0.4398 0.3613 0.6158 0.051 Uiso 0.483(12) 1 calc R . P C 1
C69 C 0.3945(12) 0.3569(3) 0.5040(7) 0.047(2) Uani 0.483(12) 1 d D U P C 1
H69A H 0.4587 0.3397 0.5122 0.057 Uiso 0.483(12) 1 calc R . P C 1
H69B H 0.3081 0.3433 0.4777 0.057 Uiso 0.483(12) 1 calc R . P C 1
O106 O 0.4046(9) 0.3909(2) 0.4679(6) 0.0441(15) Uani 0.517(12) 1 d D U P C 2
C166 C 0.4152(13) 0.4234(2) 0.5083(7) 0.0490(18) Uani 0.517(12) 1 d D U P C 2
H16I H 0.3262 0.4383 0.4638 0.059 Uiso 0.517(12) 1 calc R . P C 2
H16J H 0.4985 0.4385 0.5338 0.059 Uiso 0.517(12) 1 calc R . P C 2
C167 C 0.436(3) 0.4102(3) 0.5834(11) 0.045(2) Uani 0.517(12) 1 d D U P C 2
H16K H 0.5288 0.4191 0.6423 0.055 Uiso 0.517(12) 1 calc R . P C 2
H16L H 0.3563 0.4189 0.5722 0.055 Uiso 0.517(12) 1 calc R . P C 2
C168 C 0.4358(13) 0.3680(3) 0.5791(7) 0.047(2) Uani 0.517(12) 1 d D U P C 2
H16M H 0.5351 0.3583 0.6209 0.056 Uiso 0.517(12) 1 calc R . P C 2
H16N H 0.3891 0.3569 0.5928 0.056 Uiso 0.517(12) 1 calc R . P C 2
C169 C 0.3468(13) 0.3608(3) 0.4814(7) 0.059(2) Uani 0.517(12) 1 d D U P C 2
H16O H 0.3666 0.3362 0.4739 0.071 Uiso 0.517(12) 1 calc R . P C 2
H16P H 0.2419 0.3634 0.4404 0.071 Uiso 0.517(12) 1 calc R . P C 2
O7 O 0.656(2) 0.3440(5) 0.5039(11) 0.053(4) Uani 0.42(2) 1 d D U P C 1
C70 C 0.750(3) 0.3495(4) 0.5966(12) 0.050(3) Uani 0.42(2) 1 d D U P C 1
H70A H 0.6933 0.3582 0.6052 0.060 Uiso 0.42(2) 1 calc R . P C 1
H70B H 0.8241 0.3680 0.6212 0.060 Uiso 0.42(2) 1 calc R . P C 1
C71 C 0.823(2) 0.3119(4) 0.6454(8) 0.055(3) Uani 0.42(2) 1 d D U P C 1
H71A H 0.9287 0.3128 0.6868 0.066 Uiso 0.42(2) 1 calc R . P C 1
H71B H 0.8050 0.3047 0.6786 0.066 Uiso 0.42(2) 1 calc R . P C 1
C72 C 0.747(2) 0.2856(4) 0.5665(11) 0.049(3) Uani 0.42(2) 1 d D U P C 1
H72A H 0.8140 0.2661 0.5836 0.059 Uiso 0.42(2) 1 calc R . P C 1
H72B H 0.6609 0.2743 0.5448 0.059 Uiso 0.42(2) 1 calc R . P C 1
C73 C 0.706(3) 0.3110(6) 0.4967(13) 0.040(3) Uani 0.42(2) 1 d D U P C 1
H73A H 0.7908 0.3162 0.5100 0.048 Uiso 0.42(2) 1 calc R . P C 1
H73B H 0.6287 0.3002 0.4365 0.048 Uiso 0.42(2) 1 calc R . P C 1
O107 O 0.6829(14) 0.3435(4) 0.5089(7) 0.0392(16) Uani 0.58(2) 1 d D U P C 2
C170 C 0.771(2) 0.3461(3) 0.6028(9) 0.051(3) Uani 0.58(2) 1 d D U P C 2
H17A H 0.7294 0.3641 0.6117 0.061 Uiso 0.58(2) 1 calc R . P C 2
H17B H 0.8707 0.3536 0.6387 0.061 Uiso 0.58(2) 1 calc R . P C 2
C171 C 0.7696(16) 0.3070(3) 0.6300(7) 0.055(2) Uani 0.58(2) 1 d D U P C 2
H17C H 0.6989 0.3054 0.6303 0.066 Uiso 0.58(2) 1 calc R . P C 2
H17D H 0.8663 0.3003 0.6896 0.066 Uiso 0.58(2) 1 calc R . P C 2
C172 C 0.7246(14) 0.2816(3) 0.5565(8) 0.0392(19) Uani 0.58(2) 1 d D U P C 2
H17E H 0.7963 0.2620 0.5833 0.047 Uiso 0.58(2) 1 calc R . P C 2
H17F H 0.6286 0.2705 0.5196 0.047 Uiso 0.58(2) 1 calc R . P C 2
C173 C 0.720(2) 0.3074(4) 0.5020(10) 0.041(2) Uani 0.58(2) 1 d D U P C 2
H17G H 0.8156 0.3082 0.5258 0.049 Uiso 0.58(2) 1 calc R . P C 2
H17H H 0.6469 0.2993 0.4392 0.049 Uiso 0.58(2) 1 calc R . P C 2
O8 O 0.3641(4) 0.26879(11) 0.5249(3) 0.1226(12) Uani 1 1 d D U . . .
C74 C 0.2977(8) 0.28487(13) 0.5437(5) 0.0657(15) Uani 0.649(5) 1 d D U P D 1
H74A H 0.2305 0.3042 0.4994 0.079 Uiso 0.649(5) 1 calc R . P D 1
H74B H 0.3720 0.2964 0.6032 0.079 Uiso 0.649(5) 1 calc R . P D 1
C75 C 0.2167(7) 0.25708(16) 0.5413(5) 0.0716(16) Uani 0.649(5) 1 d D U P D 1
H75A H 0.1171 0.2655 0.5036 0.086 Uiso 0.649(5) 1 calc R . P D 1
H75B H 0.2656 0.2522 0.6020 0.086 Uiso 0.649(5) 1 calc R . P D 1
C76 C 0.2152(10) 0.22355(17) 0.5028(7) 0.085(3) Uani 0.649(5) 1 d D U P D 1
H76A H 0.1191 0.2200 0.4403 0.102 Uiso 0.649(5) 1 calc R . P D 1
H76B H 0.2395 0.2016 0.5377 0.102 Uiso 0.649(5) 1 calc R . P D 1
C77 C 0.3316(10) 0.23062(17) 0.5081(7) 0.084(2) Uani 0.649(5) 1 d D U P D 1
H77A H 0.4194 0.2161 0.5568 0.101 Uiso 0.649(5) 1 calc R . P D 1
H77B H 0.2946 0.2237 0.4515 0.101 Uiso 0.649(5) 1 calc R . P D 1
C174 C 0.2049(13) 0.2812(3) 0.4598(11) 0.091(3) Uani 0.351(5) 1 d D U P D 2
H17I H 0.1990 0.3014 0.4861 0.109 Uiso 0.351(5) 1 calc R . P D 2
H17J H 0.1649 0.2898 0.4031 0.109 Uiso 0.351(5) 1 calc R . P D 2
C175 C 0.1212(10) 0.2484(3) 0.4435(8) 0.070(3) Uani 0.351(5) 1 d D U P D 2
H17K H 0.0767 0.2348 0.3897 0.084 Uiso 0.351(5) 1 calc R . P D 2
H17L H 0.0449 0.2557 0.4368 0.084 Uiso 0.351(5) 1 calc R . P D 2
C176 C 0.2373(14) 0.2258(4) 0.5270(11) 0.069(3) Uani 0.351(5) 1 d D U P D 2
H17M H 0.2148 0.1994 0.5151 0.083 Uiso 0.351(5) 1 calc R . P D 2
H17N H 0.2505 0.2332 0.5750 0.083 Uiso 0.351(5) 1 calc R . P D 2
C177 C 0.3738(11) 0.2354(4) 0.5511(11) 0.088(4) Uani 0.351(5) 1 d D U P D 2
H17O H 0.4618 0.2334 0.6162 0.105 Uiso 0.351(5) 1 calc R . P D 2
H17P H 0.3822 0.2177 0.5219 0.105 Uiso 0.351(5) 1 calc R . P D 2
H44 H 0.117(3) 0.4413(7) 0.0231(17) 0.019(6) Uiso 1 1 d . . . . .
H47 H 0.113(3) 0.3743(7) 0.2008(18) 0.030(7) Uiso 1 1 d . . . . .
H45 H -0.001(3) 0.3816(7) -0.0314(19) 0.030(7) Uiso 1 1 d . . . . .
H46 H 0.000(3) 0.3495(8) 0.0620(17) 0.025(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.9695(17) . ?
Ti1 O2 2.0172(16) . ?
Ti1 O3 1.9647(16) . ?
Ti1 C1 2.247(2) . ?
Ti1 C44 2.515(2) . ?
Ti1 C45 2.361(2) . ?
Ti1 C46 2.393(3) . ?
Ti1 C47 2.583(3) . ?
Ti1 K1 3.4026(7) . ?
Ti1 K2 3.4063(9) . ?
O1 C2 1.367(3) . ?
O1 K1 2.8156(17) . ?
O2 C16 1.366(3) . ?
O2 K1 2.7398(17) . ?
O2 K2 2.8157(17) . ?
O3 C30 1.362(3) . ?
O3 K2 2.7907(18) . ?
C1 C3 1.516(3) . ?
C1 C17 1.525(3) . ?
C1 C31 1.524(3) . ?
C2 C3 1.408(3) . ?
C2 C7 1.409(3) . ?
C2 K1 3.146(2) . ?
C3 C4 1.390(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C5 C6 1.398(3) . ?
C5 C12 1.542(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(3) . ?
C7 C8 1.543(3) . ?
C8 C9 1.540(3) . ?
C8 C10 1.537(4) . ?
C8 C11 1.535(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.544(3) . ?
C12 C14 1.530(4) . ?
C12 C15 1.528(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.411(3) . ?
C16 C21 1.418(3) . ?
C16 K1 3.251(2) . ?
C16 K2 2.972(2) . ?
C17 C18 1.393(3) . ?
C17 K2 3.448(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(3) . ?
C19 C20 1.394(3) . ?
C19 C26 1.516(16) . ?
C19 C126 1.565(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.398(3) . ?
C21 C22 1.543(3) . ?
C21 K2 3.527(2) . ?
C22 C23 1.540(4) . ?
C22 C24 1.531(4) . ?
C22 C25 1.540(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.534(11) . ?
C26 C28 1.521(11) . ?
C26 C29 1.542(12) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C126 C127 1.534(11) . ?
C126 C128 1.525(12) . ?
C126 C129 1.539(12) . ?
C127 H12A 0.9600 . ?
C127 H12B 0.9600 . ?
C127 H12C 0.9600 . ?
C128 H12D 0.9600 . ?
C128 H12E 0.9600 . ?
C128 H12F 0.9600 . ?
C129 H12G 0.9600 . ?
C129 H12H 0.9600 . ?
C129 H12I 0.9600 . ?
C30 C31 1.407(3) . ?
C30 C35 1.408(3) . ?
C30 K2 3.482(2) . ?
C31 C32 1.390(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.399(3) . ?
C33 C34 1.387(3) . ?
C33 C40 1.534(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.404(3) . ?
C35 C36 1.539(3) . ?
C36 C37 1.528(4) . ?
C36 C38 1.536(4) . ?
C36 C39 1.539(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 K2 3.512(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.533(4) . ?
C40 C42 1.524(4) . ?
C40 C43 1.531(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.424(3) . ?
C44 C49 1.451(3) . ?
C44 K1 3.165(3) . ?
C44 H44 0.96(3) . ?
C45 C46 1.380(4) . ?
C45 H45 0.99(3) . ?
C46 C47 1.416(4) . ?
C46 H46 0.91(3) . ?
C47 C48 1.442(3) . ?
C47 K2 3.199(3) . ?
C47 H47 0.99(3) . ?
C48 C49 1.445(3) . ?
C48 C51 1.377(3) . ?
C48 K2 3.535(2) . ?
C49 C50 1.373(3) . ?
C50 H50 0.9300 . ?
C50 C57 1.434(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.429(4) . ?
C52 C53 1.410(4) . ?
C52 C57 1.421(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.382(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.388(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.380(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.408(3) . ?
K1 O4 2.641(2) . ?
K1 C58 3.531(3) . ?
K1 O5 2.533(9) . ?
K1 C62 3.408(8) . ?
K1 O105 2.737(15) . ?
K1 H44 2.72(2) . ?
O4 C58 1.415(4) . ?
O4 C61 1.433(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.505(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.503(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.499(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
O5 C62 1.437(8) . ?
O5 C65 1.406(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.519(8) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.516(9) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.499(11) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
O105 C162 1.422(11) . ?
O105 C165 1.422(11) . ?
C162 H16A 0.9700 . ?
C162 H16B 0.9700 . ?
C162 C163 1.525(12) . ?
C163 H16C 0.9700 . ?
C163 H16D 0.9700 . ?
C163 C164 1.484(11) . ?
C164 H16E 0.9700 . ?
C164 H16F 0.9700 . ?
C164 C165 1.495(13) . ?
C165 H16G 0.9700 . ?
C165 H16H 0.9700 . ?
K2 O6 2.671(10) . ?
K2 O106 2.602(8) . ?
K2 O7 2.542(14) . ?
K2 C73 3.51(2) . ?
K2 O107 2.708(11) . ?
K2 H47 2.90(3) . ?
O6 C66 1.391(9) . ?
O6 C69 1.469(10) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.522(11) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.510(11) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.500(10) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
O106 C166 1.409(8) . ?
O106 C169 1.494(10) . ?
C166 H16I 0.9700 . ?
C166 H16J 0.9700 . ?
C166 C167 1.535(12) . ?
C167 H16K 0.9700 . ?
C167 H16L 0.9700 . ?
C167 C168 1.516(10) . ?
C168 H16M 0.9700 . ?
C168 H16N 0.9700 . ?
C168 C169 1.515(10) . ?
C169 H16O 0.9700 . ?
C169 H16P 0.9700 . ?
O7 C70 1.403(11) . ?
O7 C73 1.433(12) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.540(12) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.520(11) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.494(12) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
O107 C170 1.429(9) . ?
O107 C173 1.442(9) . ?
C170 H17A 0.9700 . ?
C170 H17B 0.9700 . ?
C170 C171 1.530(11) . ?
C171 H17C 0.9700 . ?
C171 H17D 0.9700 . ?
C171 C172 1.535(9) . ?
C172 H17E 0.9700 . ?
C172 H17F 0.9700 . ?
C172 C173 1.485(10) . ?
C173 H17G 0.9700 . ?
C173 H17H 0.9700 . ?
O8 C74 1.371(5) . ?
O8 C77 1.401(6) . ?
O8 C174 1.522(12) . ?
O8 C177 1.294(13) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.458(6) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.465(7) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.520(7) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C174 H17I 0.9700 . ?
C174 H17J 0.9700 . ?
C174 C175 1.485(8) . ?
C175 H17K 0.9700 . ?
C175 H17L 0.9700 . ?
C175 C176 1.488(9) . ?
C176 H17M 0.9700 . ?
C176 H17N 0.9700 . ?
C176 C177 1.543(8) . ?
C177 H17O 0.9700 . ?
C177 H17P 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 107.05(7) . . ?
O1 Ti1 C1 77.95(8) . . ?
O1 Ti1 C44 78.53(7) . . ?
O1 Ti1 C45 79.37(8) . . ?
O1 Ti1 C46 109.18(8) . . ?
O1 Ti1 C47 136.90(8) . . ?
O1 Ti1 K1 55.83(5) . . ?
O1 Ti1 K2 157.60(5) . . ?
O2 Ti1 C1 79.63(7) . . ?
O2 Ti1 C44 85.10(7) . . ?
O2 Ti1 C45 117.39(8) . . ?
O2 Ti1 C46 120.23(8) . . ?
O2 Ti1 C47 90.69(8) . . ?
O2 Ti1 K1 53.63(5) . . ?
O2 Ti1 K2 55.70(5) . . ?
O3 Ti1 O1 131.78(7) . . ?
O3 Ti1 O2 108.11(7) . . ?
O3 Ti1 C1 77.08(7) . . ?
O3 Ti1 C44 136.11(8) . . ?
O3 Ti1 C45 111.33(8) . . ?
O3 Ti1 C46 79.62(8) . . ?
O3 Ti1 C47 74.04(7) . . ?
O3 Ti1 K1 156.72(5) . . ?
O3 Ti1 K2 55.01(5) . . ?
C1 Ti1 C44 146.68(8) . . ?
C1 Ti1 C45 154.97(9) . . ?
C1 Ti1 C46 153.38(8) . . ?
C1 Ti1 C47 144.86(8) . . ?
C1 Ti1 K1 84.68(6) . . ?
C1 Ti1 K2 84.32(6) . . ?
C44 Ti1 C47 63.89(8) . . ?
C44 Ti1 K1 62.56(6) . . ?
C44 Ti1 K2 110.98(6) . . ?
C45 Ti1 C44 33.76(8) . . ?
C45 Ti1 C46 33.74(9) . . ?
C45 Ti1 C47 57.73(9) . . ?
C45 Ti1 K1 91.27(7) . . ?
C45 Ti1 K2 120.13(7) . . ?
C46 Ti1 C44 58.38(9) . . ?
C46 Ti1 C47 32.77(9) . . ?
C46 Ti1 K1 120.92(7) . . ?
C46 Ti1 K2 92.79(7) . . ?
C47 Ti1 K1 116.44(6) . . ?
C47 Ti1 K2 62.80(6) . . ?
K1 Ti1 K2 109.325(19) . . ?
Ti1 O1 K1 88.82(6) . . ?
C2 O1 Ti1 122.50(14) . . ?
C2 O1 K1 90.76(12) . . ?
Ti1 O2 K1 90.01(6) . . ?
Ti1 O2 K2 88.01(6) . . ?
C16 O2 Ti1 118.75(13) . . ?
C16 O2 K1 99.18(12) . . ?
C16 O2 K2 82.83(12) . . ?
K1 O2 K2 177.69(7) . . ?
Ti1 O3 K2 89.76(6) . . ?
C30 O3 Ti1 120.94(14) . . ?
C30 O3 K2 109.02(13) . . ?
C3 C1 Ti1 107.96(14) . . ?
C3 C1 C17 110.69(18) . . ?
C3 C1 C31 114.01(18) . . ?
C17 C1 Ti1 105.50(14) . . ?
C31 C1 Ti1 106.49(14) . . ?
C31 C1 C17 111.67(18) . . ?
O1 C2 C3 116.3(2) . . ?
O1 C2 C7 122.5(2) . . ?
O1 C2 K1 63.50(10) . . ?
C3 C2 C7 121.3(2) . . ?
C3 C2 K1 99.75(14) . . ?
C7 C2 K1 104.05(14) . . ?
C2 C3 C1 115.1(2) . . ?
C4 C3 C1 126.3(2) . . ?
C4 C3 C2 118.6(2) . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.5(2) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 117.0(2) . . ?
C4 C5 C12 119.4(2) . . ?
C6 C5 C12 123.5(2) . . ?
C5 C6 H6 118.2 . . ?
C5 C6 C7 123.6(2) . . ?
C7 C6 H6 118.2 . . ?
C2 C7 C8 121.5(2) . . ?
C6 C7 C2 116.9(2) . . ?
C6 C7 C8 121.5(2) . . ?
C9 C8 C7 110.3(2) . . ?
C10 C8 C7 110.2(2) . . ?
C10 C8 C9 109.1(2) . . ?
C11 C8 C7 112.2(2) . . ?
C11 C8 C9 107.2(2) . . ?
C11 C8 C10 107.7(2) . . ?
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 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 C13 108.9(2) . . ?
C14 C12 C5 109.8(2) . . ?
C14 C12 C13 108.7(2) . . ?
C15 C12 C5 112.6(2) . . ?
C15 C12 C13 107.8(2) . . ?
C15 C12 C14 109.0(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C17 117.49(19) . . ?
O2 C16 C21 122.3(2) . . ?
O2 C16 K1 56.31(10) . . ?
O2 C16 K2 70.03(11) . . ?
C17 C16 C21 120.2(2) . . ?
C17 C16 K1 105.59(14) . . ?
C17 C16 K2 97.26(14) . . ?
C21 C16 K1 107.69(14) . . ?
C21 C16 K2 100.92(15) . . ?
K2 C16 K1 126.33(8) . . ?
C1 C17 K2 95.03(13) . . ?
C16 C17 C1 116.65(19) . . ?
C16 C17 K2 58.78(12) . . ?
C18 C17 C1 123.9(2) . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 K2 115.71(15) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(2) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 117.0(2) . . ?
C18 C19 C26 123.4(5) . . ?
C18 C19 C126 120.7(4) . . ?
C20 C19 C26 119.6(5) . . ?
C20 C19 C126 122.1(4) . . ?
C19 C20 H20 117.9 . . ?
C19 C20 C21 124.2(2) . . ?
C21 C20 H20 117.9 . . ?
C16 C21 C22 122.7(2) . . ?
C16 C21 K2 55.83(12) . . ?
C20 C21 C16 116.9(2) . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 K2 115.39(15) . . ?
C22 C21 K2 97.26(14) . . ?
C23 C22 C21 111.0(2) . . ?
C24 C22 C21 110.7(2) . . ?
C24 C22 C23 108.5(2) . . ?
C24 C22 C25 107.7(2) . . ?
C25 C22 C21 111.6(2) . . ?
C25 C22 C23 107.2(2) . . ?
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 . . ?
C19 C26 C27 108.5(8) . . ?
C19 C26 C28 111.6(8) . . ?
C19 C26 C29 112.4(8) . . ?
C27 C26 C29 107.7(9) . . ?
C28 C26 C27 109.1(9) . . ?
C28 C26 C29 107.5(9) . . ?
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 . . ?
C127 C126 C19 113.3(8) . . ?
C127 C126 C129 106.8(9) . . ?
C128 C126 C19 110.1(8) . . ?
C128 C126 C127 109.3(9) . . ?
C128 C126 C129 108.4(9) . . ?
C129 C126 C19 108.7(8) . . ?
C126 C127 H12A 109.5 . . ?
C126 C127 H12B 109.5 . . ?
C126 C127 H12C 109.5 . . ?
H12A C127 H12B 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C126 C128 H12D 109.5 . . ?
C126 C128 H12E 109.5 . . ?
C126 C128 H12F 109.5 . . ?
H12D C128 H12E 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C126 C129 H12G 109.5 . . ?
C126 C129 H12H 109.5 . . ?
C126 C129 H12I 109.5 . . ?
H12G C129 H12H 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
O3 C30 C31 116.3(2) . . ?
O3 C30 C35 122.1(2) . . ?
O3 C30 K2 49.27(10) . . ?
C31 C30 C35 121.6(2) . . ?
C31 C30 K2 103.96(14) . . ?
C35 C30 K2 113.27(15) . . ?
C30 C31 C1 113.82(19) . . ?
C32 C31 C1 127.6(2) . . ?
C32 C31 C30 118.6(2) . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.1(2) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C40 120.7(2) . . ?
C34 C33 C32 117.3(2) . . ?
C34 C33 C40 121.9(2) . . ?
C33 C34 H34 118.2 . . ?
C33 C34 C35 123.7(2) . . ?
C35 C34 H34 118.2 . . ?
C30 C35 C36 122.0(2) . . ?
C34 C35 C30 116.7(2) . . ?
C34 C35 C36 121.3(2) . . ?
C37 C36 C35 108.9(2) . . ?
C37 C36 C38 109.1(2) . . ?
C37 C36 C39 108.2(2) . . ?
C38 C36 C35 110.7(2) . . ?
C38 C36 C39 107.6(2) . . ?
C39 C36 C35 112.2(2) . . ?
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 . . ?
C36 C38 K2 119.84(16) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
K2 C38 H38A 68.5 . . ?
K2 C38 H38B 128.4 . . ?
K2 C38 H38C 41.2 . . ?
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 . . ?
C41 C40 C33 108.0(2) . . ?
C42 C40 C33 111.4(2) . . ?
C42 C40 C41 109.5(3) . . ?
C42 C40 C43 107.4(2) . . ?
C43 C40 C33 112.5(2) . . ?
C43 C40 C41 107.9(3) . . ?
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 K1 72.59(6) . . ?
Ti1 C44 H44 116.4(14) . . ?
C45 C44 Ti1 67.19(13) . . ?
C45 C44 C49 120.7(2) . . ?
C45 C44 K1 127.36(16) . . ?
C45 C44 H44 119.1(15) . . ?
C49 C44 Ti1 104.51(16) . . ?
C49 C44 K1 100.92(15) . . ?
C49 C44 H44 116.5(15) . . ?
K1 C44 H44 54.2(14) . . ?
Ti1 C45 H45 112.3(15) . . ?
C44 C45 Ti1 79.04(14) . . ?
C44 C45 H45 121.0(15) . . ?
C46 C45 Ti1 74.39(14) . . ?
C46 C45 C44 117.4(2) . . ?
C46 C45 H45 121.4(15) . . ?
Ti1 C46 H46 114.3(16) . . ?
C45 C46 Ti1 71.87(14) . . ?
C45 C46 C47 117.9(2) . . ?
C45 C46 H46 120.3(17) . . ?
C47 C46 Ti1 81.03(15) . . ?
C47 C46 H46 121.7(17) . . ?
Ti1 C47 K2 71.28(6) . . ?
Ti1 C47 H47 118.2(15) . . ?
C46 C47 Ti1 66.20(14) . . ?
C46 C47 C48 121.5(2) . . ?
C46 C47 K2 130.52(17) . . ?
C46 C47 H47 117.3(16) . . ?
C48 C47 Ti1 102.76(16) . . ?
C48 C47 K2 91.15(15) . . ?
C48 C47 H47 117.7(16) . . ?
K2 C47 H47 63.7(15) . . ?
C47 C48 C49 115.6(2) . . ?
C47 C48 K2 64.78(13) . . ?
C49 C48 K2 121.81(14) . . ?
C51 C48 C47 124.7(2) . . ?
C51 C48 C49 119.7(2) . . ?
C51 C48 K2 84.58(14) . . ?
C48 C49 C44 115.8(2) . . ?
C50 C49 C44 124.9(2) . . ?
C50 C49 C48 119.2(2) . . ?
C49 C50 H50 119.1 . . ?
C49 C50 C57 121.9(2) . . ?
C57 C50 H50 119.1 . . ?
C48 C51 H51 119.1 . . ?
C48 C51 C52 121.7(2) . . ?
C52 C51 H51 119.1 . . ?
C53 C52 C51 122.9(2) . . ?
C53 C52 C57 118.5(2) . . ?
C57 C52 C51 118.7(2) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.5(3) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.7(3) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.1(3) . . ?
C57 C56 H56 119.5 . . ?
C52 C57 C50 118.8(2) . . ?
C56 C57 C50 122.4(2) . . ?
C56 C57 C52 118.8(2) . . ?
Ti1 K1 C58 141.71(6) . . ?
Ti1 K1 C62 114.11(13) . . ?
Ti1 K1 H44 58.8(5) . . ?
O1 K1 Ti1 35.36(3) . . ?
O1 K1 C2 25.75(5) . . ?
O1 K1 C16 79.09(5) . . ?
O1 K1 C44 56.99(6) . . ?
O1 K1 C58 122.53(6) . . ?
O1 K1 C62 107.20(14) . . ?
O1 K1 H44 61.2(5) . . ?
O2 K1 Ti1 36.36(3) . . ?
O2 K1 O1 70.47(5) . . ?
O2 K1 C2 80.77(5) . . ?
O2 K1 C16 24.52(5) . . ?
O2 K1 C44 62.55(6) . . ?
O2 K1 C58 148.30(7) . . ?
O2 K1 C62 100.43(17) . . ?
O2 K1 H44 79.1(6) . . ?
C2 K1 Ti1 53.16(4) . . ?
C2 K1 C16 78.57(6) . . ?
C2 K1 C44 82.73(6) . . ?
C2 K1 C58 124.21(7) . . ?
C2 K1 C62 82.26(15) . . ?
C2 K1 H44 85.8(5) . . ?
C16 K1 Ti1 52.21(4) . . ?
C16 K1 C58 156.99(7) . . ?
C16 K1 C62 75.93(17) . . ?
C16 K1 H44 103.3(6) . . ?
C44 K1 Ti1 44.85(5) . . ?
C44 K1 C16 86.69(6) . . ?
C44 K1 C58 98.59(8) . . ?
C44 K1 C62 158.96(13) . . ?
C44 K1 H44 16.6(5) . . ?
O4 K1 Ti1 140.07(5) . . ?
O4 K1 O1 136.95(6) . . ?
O4 K1 O2 129.83(6) . . ?
O4 K1 C2 144.56(7) . . ?
O4 K1 C16 136.83(7) . . ?
O4 K1 C44 95.77(7) . . ?
O4 K1 C58 20.74(7) . . ?
O4 K1 C62 105.01(13) . . ?
O4 K1 O105 79.0(3) . . ?
O4 K1 H44 83.9(5) . . ?
C58 K1 H44 83.4(5) . . ?
O5 K1 Ti1 136.4(2) . . ?
O5 K1 O1 123.6(2) . . ?
O5 K1 O2 118.7(2) . . ?
O5 K1 C2 97.9(2) . . ?
O5 K1 C16 94.6(2) . . ?
O5 K1 C44 178.6(2) . . ?
O5 K1 O4 83.0(2) . . ?
O5 K1 C58 80.0(2) . . ?
O5 K1 C62 22.36(19) . . ?
O5 K1 H44 162.1(6) . . ?
C62 K1 C58 102.03(15) . . ?
C62 K1 H44 168.0(5) . . ?
O105 K1 Ti1 141.0(3) . . ?
O105 K1 O1 121.6(3) . . ?
O105 K1 O2 127.6(2) . . ?
O105 K1 C2 96.4(3) . . ?
O105 K1 C16 103.3(2) . . ?
O105 K1 C44 169.7(2) . . ?
O105 K1 C58 73.3(2) . . ?
O105 K1 H44 153.3(6) . . ?
C58 O4 K1 117.86(17) . . ?
C58 O4 C61 106.0(2) . . ?
C61 O4 K1 135.83(18) . . ?
K1 C58 H58A 97.6 . . ?
K1 C58 H58B 77.9 . . ?
O4 C58 K1 41.40(12) . . ?
O4 C58 H58A 110.1 . . ?
O4 C58 H58B 110.1 . . ?
O4 C58 C59 108.0(2) . . ?
H58A C58 H58B 108.4 . . ?
C59 C58 K1 145.9(2) . . ?
C59 C58 H58A 110.1 . . ?
C59 C58 H58B 110.1 . . ?
C58 C59 H59A 110.8 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
C60 C59 C58 104.5(2) . . ?
C60 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
C59 C60 H60A 111.2 . . ?
C59 C60 H60B 111.2 . . ?
H60A C60 H60B 109.1 . . ?
C61 C60 C59 102.9(2) . . ?
C61 C60 H60A 111.2 . . ?
C61 C60 H60B 111.2 . . ?
O4 C61 C60 104.7(2) . . ?
O4 C61 H61A 110.8 . . ?
O4 C61 H61B 110.8 . . ?
C60 C61 H61A 110.8 . . ?
C60 C61 H61B 110.8 . . ?
H61A C61 H61B 108.9 . . ?
C62 O5 K1 115.5(6) . . ?
C65 O5 K1 129.8(9) . . ?
C65 O5 C62 110.6(7) . . ?
K1 C62 H62A 91.0 . . ?
K1 C62 H62B 83.5 . . ?
O5 C62 K1 42.1(4) . . ?
O5 C62 H62A 110.6 . . ?
O5 C62 H62B 110.6 . . ?
O5 C62 C63 105.6(6) . . ?
H62A C62 H62B 108.8 . . ?
C63 C62 K1 147.2(5) . . ?
C63 C62 H62A 110.6 . . ?
C63 C62 H62B 110.6 . . ?
C62 C63 H63A 111.3 . . ?
C62 C63 H63B 111.3 . . ?
H63A C63 H63B 109.2 . . ?
C64 C63 C62 102.4(6) . . ?
C64 C63 H63A 111.3 . . ?
C64 C63 H63B 111.3 . . ?
C63 C64 H64A 111.1 . . ?
C63 C64 H64B 111.1 . . ?
H64A C64 H64B 109.0 . . ?
C65 C64 C63 103.4(7) . . ?
C65 C64 H64A 111.1 . . ?
C65 C64 H64B 111.1 . . ?
O5 C65 C64 107.4(8) . . ?
O5 C65 H65A 110.2 . . ?
O5 C65 H65B 110.2 . . ?
C64 C65 H65A 110.2 . . ?
C64 C65 H65B 110.2 . . ?
H65A C65 H65B 108.5 . . ?
C162 O105 K1 113.4(8) . . ?
C165 O105 K1 129.9(15) . . ?
C165 O105 C162 104.3(11) . . ?
O105 C162 H16A 110.8 . . ?
O105 C162 H16B 110.8 . . ?
O105 C162 C163 104.7(8) . . ?
H16A C162 H16B 108.9 . . ?
C163 C162 H16A 110.8 . . ?
C163 C162 H16B 110.8 . . ?
C162 C163 H16C 111.0 . . ?
C162 C163 H16D 111.0 . . ?
H16C C163 H16D 109.0 . . ?
C164 C163 C162 103.6(8) . . ?
C164 C163 H16C 111.0 . . ?
C164 C163 H16D 111.0 . . ?
C163 C164 H16E 110.7 . . ?
C163 C164 H16F 110.7 . . ?
C163 C164 C165 105.4(9) . . ?
H16E C164 H16F 108.8 . . ?
C165 C164 H16E 110.7 . . ?
C165 C164 H16F 110.7 . . ?
O105 C165 C164 106.2(11) . . ?
O105 C165 H16G 110.5 . . ?
O105 C165 H16H 110.5 . . ?
C164 C165 H16G 110.5 . . ?
C164 C165 H16H 110.5 . . ?
H16G C165 H16H 108.7 . . ?
Ti1 K2 C17 52.55(4) . . ?
Ti1 K2 C30 49.97(4) . . ?
Ti1 K2 C73 106.4(3) . . ?
Ti1 K2 H47 59.8(6) . . ?
O2 K2 Ti1 36.29(3) . . ?
O2 K2 C16 27.14(5) . . ?
O2 K2 C17 43.10(5) . . ?
O2 K2 C30 78.76(5) . . ?
O2 K2 C47 66.12(6) . . ?
O2 K2 C73 111.7(4) . . ?
O2 K2 H47 83.9(6) . . ?
O3 K2 Ti1 35.22(3) . . ?
O3 K2 O2 70.20(5) . . ?
O3 K2 C16 79.83(6) . . ?
O3 K2 C17 65.44(5) . . ?
O3 K2 C30 21.71(5) . . ?
O3 K2 C47 54.85(6) . . ?
O3 K2 C73 85.0(3) . . ?
O3 K2 H47 57.2(5) . . ?
C16 K2 Ti1 54.18(5) . . ?
C16 K2 C17 23.96(5) . . ?
C16 K2 C30 78.26(6) . . ?
C16 K2 C47 92.57(7) . . ?
C16 K2 C73 88.1(4) . . ?
C16 K2 H47 110.0(6) . . ?
C17 K2 C30 57.62(5) . . ?
C17 K2 C73 68.7(3) . . ?
C17 K2 H47 112.2(6) . . ?
C30 K2 C73 63.4(3) . . ?
C30 K2 H47 77.1(5) . . ?
C47 K2 Ti1 45.91(5) . . ?
C47 K2 C17 98.04(6) . . ?
C47 K2 C30 76.51(6) . . ?
C47 K2 C73 138.9(4) . . ?
C47 K2 H47 17.9(6) . . ?
O6 K2 Ti1 141.8(2) . . ?
O6 K2 O2 142.32(19) . . ?
O6 K2 O3 127.6(2) . . ?
O6 K2 C16 150.5(2) . . ?
O6 K2 C17 165.3(2) . . ?
O6 K2 C30 131.2(2) . . ?
O6 K2 C47 95.9(2) . . ?
O6 K2 C73 103.4(4) . . ?
O6 K2 H47 82.4(6) . . ?
O106 K2 Ti1 151.77(19) . . ?
O106 K2 O2 142.38(17) . . ?
O106 K2 O3 137.43(17) . . ?
O106 K2 C16 142.49(17) . . ?
O106 K2 C17 154.23(19) . . ?
O106 K2 C30 137.19(17) . . ?
O106 K2 C47 105.9(2) . . ?
O106 K2 O107 85.3(4) . . ?
O106 K2 H47 93.2(6) . . ?
O7 K2 Ti1 125.5(5) . . ?
O7 K2 O2 121.5(6) . . ?
O7 K2 O3 105.1(5) . . ?
O7 K2 C16 94.7(5) . . ?
O7 K2 C17 80.7(5) . . ?
O7 K2 C30 83.6(5) . . ?
O7 K2 C47 157.0(5) . . ?
O7 K2 O6 88.4(6) . . ?
O7 K2 C73 20.4(4) . . ?
O7 K2 H47 144.4(7) . . ?
C73 K2 H47 132.2(7) . . ?
O107 K2 Ti1 121.6(3) . . ?
O107 K2 O2 116.3(3) . . ?
O107 K2 O3 103.8(3) . . ?
O107 K2 C16 89.6(3) . . ?
O107 K2 C17 75.7(3) . . ?
O107 K2 C30 82.1(3) . . ?
O107 K2 C47 157.6(3) . . ?
O107 K2 H47 147.5(6) . . ?
C66 O6 K2 131.6(6) . . ?
C66 O6 C69 104.9(7) . . ?
C69 O6 K2 115.7(7) . . ?
O6 C66 H66A 109.6 . . ?
O6 C66 H66B 109.6 . . ?
O6 C66 C67 110.4(7) . . ?
H66A C66 H66B 108.1 . . ?
C67 C66 H66A 109.6 . . ?
C67 C66 H66B 109.6 . . ?
C66 C67 H67A 110.7 . . ?
C66 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C68 C67 C66 105.1(8) . . ?
C68 C67 H67A 110.7 . . ?
C68 C67 H67B 110.7 . . ?
C67 C68 H68A 111.0 . . ?
C67 C68 H68B 111.0 . . ?
H68A C68 H68B 109.0 . . ?
C69 C68 C67 103.9(8) . . ?
C69 C68 H68A 111.0 . . ?
C69 C68 H68B 111.0 . . ?
O6 C69 C68 109.7(8) . . ?
O6 C69 H69A 109.7 . . ?
O6 C69 H69B 109.7 . . ?
C68 C69 H69A 109.7 . . ?
C68 C69 H69B 109.7 . . ?
H69A C69 H69B 108.2 . . ?
C166 O106 K2 132.6(5) . . ?
C166 O106 C169 107.0(7) . . ?
C169 O106 K2 119.7(6) . . ?
O106 C166 H16I 110.5 . . ?
O106 C166 H16J 110.5 . . ?
O106 C166 C167 106.1(7) . . ?
H16I C166 H16J 108.7 . . ?
C167 C166 H16I 110.5 . . ?
C167 C166 H16J 110.5 . . ?
C166 C167 H16K 110.8 . . ?
C166 C167 H16L 110.8 . . ?
H16K C167 H16L 108.9 . . ?
C168 C167 C166 104.6(8) . . ?
C168 C167 H16K 110.8 . . ?
C168 C167 H16L 110.8 . . ?
C167 C168 H16M 111.2 . . ?
C167 C168 H16N 111.2 . . ?
H16M C168 H16N 109.1 . . ?
C169 C168 C167 102.8(8) . . ?
C169 C168 H16M 111.2 . . ?
C169 C168 H16N 111.2 . . ?
O106 C169 C168 100.4(7) . . ?
O106 C169 H16O 111.7 . . ?
O106 C169 H16P 111.7 . . ?
C168 C169 H16O 111.7 . . ?
C168 C169 H16P 111.7 . . ?
H16O C169 H16P 109.5 . . ?
C70 O7 K2 131.8(11) . . ?
C70 O7 C73 106.7(10) . . ?
C73 O7 K2 121.4(11) . . ?
O7 C70 H70A 110.1 . . ?
O7 C70 H70B 110.1 . . ?
O7 C70 C71 108.0(10) . . ?
H70A C70 H70B 108.4 . . ?
C71 C70 H70A 110.1 . . ?
C71 C70 H70B 110.1 . . ?
C70 C71 H71A 111.4 . . ?
C70 C71 H71B 111.4 . . ?
H71A C71 H71B 109.2 . . ?
C72 C71 C70 102.1(9) . . ?
C72 C71 H71A 111.4 . . ?
C72 C71 H71B 111.4 . . ?
C71 C72 H72A 111.3 . . ?
C71 C72 H72B 111.3 . . ?
H72A C72 H72B 109.2 . . ?
C73 C72 C71 102.5(10) . . ?
C73 C72 H72A 111.3 . . ?
C73 C72 H72B 111.3 . . ?
K2 C73 H73A 114.1 . . ?
K2 C73 H73B 74.7 . . ?
O7 C73 K2 38.2(8) . . ?
O7 C73 C72 103.5(12) . . ?
O7 C73 H73A 111.1 . . ?
O7 C73 H73B 111.1 . . ?
C72 C73 K2 129.2(15) . . ?
C72 C73 H73A 111.1 . . ?
C72 C73 H73B 111.1 . . ?
H73A C73 H73B 109.0 . . ?
C170 O107 K2 129.8(8) . . ?
C170 O107 C173 103.4(7) . . ?
C173 O107 K2 122.5(8) . . ?
O107 C170 H17A 110.6 . . ?
O107 C170 H17B 110.6 . . ?
O107 C170 C171 105.6(8) . . ?
H17A C170 H17B 108.8 . . ?
C171 C170 H17A 110.6 . . ?
C171 C170 H17B 110.6 . . ?
C170 C171 H17C 111.0 . . ?
C170 C171 H17D 111.0 . . ?
C170 C171 C172 103.9(7) . . ?
H17C C171 H17D 109.0 . . ?
C172 C171 H17C 111.0 . . ?
C172 C171 H17D 111.0 . . ?
C171 C172 H17E 111.1 . . ?
C171 C172 H17F 111.1 . . ?
H17E C172 H17F 109.0 . . ?
C173 C172 C171 103.5(7) . . ?
C173 C172 H17E 111.1 . . ?
C173 C172 H17F 111.1 . . ?
O107 C173 C172 106.0(9) . . ?
O107 C173 H17G 110.5 . . ?
O107 C173 H17H 110.5 . . ?
C172 C173 H17G 110.5 . . ?
C172 C173 H17H 110.5 . . ?
H17G C173 H17H 108.7 . . ?
C74 O8 C77 110.0(4) . . ?
C177 O8 C174 107.0(6) . . ?
O8 C74 H74A 109.5 . . ?
O8 C74 H74B 109.5 . . ?
O8 C74 C75 110.6(4) . . ?
H74A C74 H74B 108.1 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C74 C75 H75A 110.7 . . ?
C74 C75 H75B 110.7 . . ?
C74 C75 C76 105.4(4) . . ?
H75A C75 H75B 108.8 . . ?
C76 C75 H75A 110.7 . . ?
C76 C75 H75B 110.7 . . ?
C75 C76 H76A 110.8 . . ?
C75 C76 H76B 110.8 . . ?
C75 C76 C77 104.8(4) . . ?
H76A C76 H76B 108.9 . . ?
C77 C76 H76A 110.8 . . ?
C77 C76 H76B 110.8 . . ?
O8 C77 C76 106.8(4) . . ?
O8 C77 H77A 110.4 . . ?
O8 C77 H77B 110.4 . . ?
C76 C77 H77A 110.4 . . ?
C76 C77 H77B 110.4 . . ?
H77A C77 H77B 108.6 . . ?
O8 C174 H17I 110.3 . . ?
O8 C174 H17J 110.3 . . ?
H17I C174 H17J 108.6 . . ?
C175 C174 O8 106.9(6) . . ?
C175 C174 H17I 110.3 . . ?
C175 C174 H17J 110.3 . . ?
C174 C175 H17K 111.2 . . ?
C174 C175 H17L 111.2 . . ?
C174 C175 C176 102.6(6) . . ?
H17K C175 H17L 109.2 . . ?
C176 C175 H17K 111.2 . . ?
C176 C175 H17L 111.2 . . ?
C175 C176 H17M 111.5 . . ?
C175 C176 H17N 111.5 . . ?
C175 C176 C177 101.4(6) . . ?
H17M C176 H17N 109.3 . . ?
C177 C176 H17M 111.5 . . ?
C177 C176 H17N 111.5 . . ?
O8 C177 C176 110.9(7) . . ?
O8 C177 H17O 109.4 . . ?
O8 C177 H17P 109.4 . . ?
C176 C177 H17O 109.4 . . ?
C176 C177 H17P 109.4 . . ?
H17O C177 H17P 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 O1 C2 C3 -1.1(3) . . . . ?
Ti1 O1 C2 C7 -179.32(16) . . . . ?
Ti1 O1 C2 K1 -89.08(12) . . . . ?
Ti1 O2 C16 C17 4.1(3) . . . . ?
Ti1 O2 C16 C21 -174.27(17) . . . . ?
Ti1 O2 C16 K1 95.10(12) . . . . ?
Ti1 O2 C16 K2 -83.75(11) . . . . ?
Ti1 O3 C30 C31 15.7(3) . . . . ?
Ti1 O3 C30 C35 -164.08(17) . . . . ?
Ti1 O3 C30 K2 101.63(14) . . . . ?
Ti1 C1 C3 C2 -5.3(2) . . . . ?
Ti1 C1 C3 C4 175.15(19) . . . . ?
Ti1 C1 C17 C16 -13.9(2) . . . . ?
Ti1 C1 C17 C18 169.27(18) . . . . ?
Ti1 C1 C17 K2 43.56(11) . . . . ?
Ti1 C1 C31 C30 -17.7(2) . . . . ?
Ti1 C1 C31 C32 162.9(2) . . . . ?
Ti1 C44 C45 C46 65.84(19) . . . . ?
Ti1 C44 C49 C48 -44.0(2) . . . . ?
Ti1 C44 C49 C50 133.0(2) . . . . ?
Ti1 C45 C46 C47 69.0(2) . . . . ?
Ti1 C46 C47 C48 90.7(2) . . . . ?
Ti1 C46 C47 K2 -33.0(2) . . . . ?
Ti1 C47 C48 C49 43.8(2) . . . . ?
Ti1 C47 C48 C51 -134.1(2) . . . . ?
Ti1 C47 C48 K2 -71.06(9) . . . . ?
O1 C2 C3 C1 4.5(3) . . . . ?
O1 C2 C3 C4 -175.90(19) . . . . ?
O1 C2 C7 C6 178.3(2) . . . . ?
O1 C2 C7 C8 -2.3(3) . . . . ?
O2 C16 C17 C1 7.8(3) . . . . ?
O2 C16 C17 C18 -175.2(2) . . . . ?
O2 C16 C17 K2 -71.23(17) . . . . ?
O2 C16 C21 C20 176.9(2) . . . . ?
O2 C16 C21 C22 -2.1(3) . . . . ?
O2 C16 C21 K2 73.17(19) . . . . ?
O3 C30 C31 C1 4.1(3) . . . . ?
O3 C30 C31 C32 -176.5(2) . . . . ?
O3 C30 C35 C34 177.0(2) . . . . ?
O3 C30 C35 C36 -0.6(4) . . . . ?
C1 C3 C4 C5 175.9(2) . . . . ?
C1 C17 C18 C19 173.6(2) . . . . ?
C1 C31 C32 C33 178.1(2) . . . . ?
C2 C3 C4 C5 -3.7(3) . . . . ?
C2 C7 C8 C9 60.8(3) . . . . ?
C2 C7 C8 C10 -59.7(3) . . . . ?
C2 C7 C8 C11 -179.7(2) . . . . ?
C3 C1 C17 C16 102.7(2) . . . . ?
C3 C1 C17 C18 -74.2(3) . . . . ?
C3 C1 C17 K2 160.10(14) . . . . ?
C3 C1 C31 C30 -136.7(2) . . . . ?
C3 C1 C31 C32 43.9(3) . . . . ?
C3 C2 C7 C6 0.2(3) . . . . ?
C3 C2 C7 C8 179.6(2) . . . . ?
C3 C4 C5 C6 2.4(3) . . . . ?
C3 C4 C5 C12 -177.0(2) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C4 C5 C12 C13 50.2(3) . . . . ?
C4 C5 C12 C14 -68.6(3) . . . . ?
C4 C5 C12 C15 169.8(2) . . . . ?
C5 C6 C7 C2 -1.6(3) . . . . ?
C5 C6 C7 C8 179.0(2) . . . . ?
C6 C5 C12 C13 -129.0(3) . . . . ?
C6 C5 C12 C14 112.1(3) . . . . ?
C6 C5 C12 C15 -9.5(3) . . . . ?
C6 C7 C8 C9 -119.8(2) . . . . ?
C6 C7 C8 C10 119.7(2) . . . . ?
C6 C7 C8 C11 -0.3(3) . . . . ?
C7 C2 C3 C1 -177.2(2) . . . . ?
C7 C2 C3 C4 2.4(3) . . . . ?
C12 C5 C6 C7 179.7(2) . . . . ?
C16 C17 C18 C19 -3.1(3) . . . . ?
C16 C21 C22 C23 -56.3(3) . . . . ?
C16 C21 C22 C24 64.2(3) . . . . ?
C16 C21 C22 C25 -175.9(2) . . . . ?
C17 C1 C3 C2 -120.3(2) . . . . ?
C17 C1 C3 C4 60.1(3) . . . . ?
C17 C1 C31 C30 96.9(2) . . . . ?
C17 C1 C31 C32 -82.4(3) . . . . ?
C17 C16 C21 C20 -1.5(3) . . . . ?
C17 C16 C21 C22 179.5(2) . . . . ?
C17 C16 C21 K2 -105.2(2) . . . . ?
C17 C18 C19 C20 1.2(3) . . . . ?
C17 C18 C19 C26 179.5(5) . . . . ?
C17 C18 C19 C126 -173.5(5) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C18 C19 C26 C27 120.4(6) . . . . ?
C18 C19 C26 C28 -119.4(6) . . . . ?
C18 C19 C26 C29 1.5(10) . . . . ?
C18 C19 C126 C127 176.8(6) . . . . ?
C18 C19 C126 C128 -60.4(9) . . . . ?
C18 C19 C126 C129 58.1(8) . . . . ?
C19 C20 C21 C16 -0.5(4) . . . . ?
C19 C20 C21 C22 178.5(2) . . . . ?
C19 C20 C21 K2 62.3(3) . . . . ?
C20 C19 C26 C27 -61.3(8) . . . . ?
C20 C19 C26 C28 58.9(8) . . . . ?
C20 C19 C26 C29 179.8(5) . . . . ?
C20 C19 C126 C127 2.3(10) . . . . ?
C20 C19 C126 C128 125.1(6) . . . . ?
C20 C19 C126 C129 -116.3(6) . . . . ?
C20 C21 C22 C23 124.7(2) . . . . ?
C20 C21 C22 C24 -114.8(3) . . . . ?
C20 C21 C22 C25 5.2(3) . . . . ?
C21 C16 C17 C1 -173.7(2) . . . . ?
C21 C16 C17 C18 3.3(3) . . . . ?
C21 C16 C17 K2 107.2(2) . . . . ?
C26 C19 C20 C21 -177.7(5) . . . . ?
C126 C19 C20 C21 175.3(5) . . . . ?
C30 C31 C32 C33 -1.3(3) . . . . ?
C30 C35 C36 C37 65.1(3) . . . . ?
C30 C35 C36 C38 -54.9(3) . . . . ?
C30 C35 C36 C39 -175.2(2) . . . . ?
C31 C1 C3 C2 112.8(2) . . . . ?
C31 C1 C3 C4 -66.7(3) . . . . ?
C31 C1 C17 C16 -129.2(2) . . . . ?
C31 C1 C17 C18 54.0(3) . . . . ?
C31 C1 C17 K2 -71.72(17) . . . . ?
C31 C30 C35 C34 -2.7(3) . . . . ?
C31 C30 C35 C36 179.7(2) . . . . ?
C31 C32 C33 C34 -1.1(3) . . . . ?
C31 C32 C33 C40 -177.6(2) . . . . ?
C32 C33 C34 C35 1.7(4) . . . . ?
C32 C33 C40 C41 74.8(3) . . . . ?
C32 C33 C40 C42 -45.5(3) . . . . ?
C32 C33 C40 C43 -166.2(3) . . . . ?
C33 C34 C35 C30 0.2(4) . . . . ?
C33 C34 C35 C36 177.8(2) . . . . ?
C34 C33 C40 C41 -101.5(3) . . . . ?
C34 C33 C40 C42 138.2(3) . . . . ?
C34 C33 C40 C43 17.5(4) . . . . ?
C34 C35 C36 C37 -112.4(3) . . . . ?
C34 C35 C36 C38 127.6(2) . . . . ?
C34 C35 C36 C39 7.4(3) . . . . ?
C35 C30 C31 C1 -176.2(2) . . . . ?
C35 C30 C31 C32 3.3(3) . . . . ?
C35 C36 C38 K2 23.8(3) . . . . ?
C37 C36 C38 K2 -96.1(2) . . . . ?
C39 C36 C38 K2 146.76(17) . . . . ?
C40 C33 C34 C35 178.1(2) . . . . ?
C44 C45 C46 Ti1 -68.4(2) . . . . ?
C44 C45 C46 C47 0.5(3) . . . . ?
C44 C49 C50 C57 -175.7(2) . . . . ?
C45 C44 C49 C48 27.8(3) . . . . ?
C45 C44 C49 C50 -155.2(2) . . . . ?
C45 C46 C47 Ti1 -63.9(2) . . . . ?
C45 C46 C47 C48 26.8(4) . . . . ?
C45 C46 C47 K2 -96.9(3) . . . . ?
C46 C47 C48 C49 -25.9(3) . . . . ?
C46 C47 C48 C51 156.2(3) . . . . ?
C46 C47 C48 K2 -140.8(3) . . . . ?
C47 C48 C49 C44 -1.2(3) . . . . ?
C47 C48 C49 C50 -178.3(2) . . . . ?
C47 C48 C51 C52 177.0(2) . . . . ?
C48 C49 C50 C57 1.2(3) . . . . ?
C48 C51 C52 C53 -178.5(2) . . . . ?
C48 C51 C52 C57 1.1(4) . . . . ?
C49 C44 C45 Ti1 -93.8(2) . . . . ?
C49 C44 C45 C46 -28.0(3) . . . . ?
C49 C48 C51 C52 -0.8(4) . . . . ?
C49 C50 C57 C52 -1.0(3) . . . . ?
C49 C50 C57 C56 179.0(2) . . . . ?
C51 C48 C49 C44 176.8(2) . . . . ?
C51 C48 C49 C50 -0.3(3) . . . . ?
C51 C52 C53 C54 -179.4(3) . . . . ?
C51 C52 C57 C50 -0.2(3) . . . . ?
C51 C52 C57 C56 179.9(2) . . . . ?
C52 C53 C54 C55 -0.7(4) . . . . ?
C53 C52 C57 C50 179.4(2) . . . . ?
C53 C52 C57 C56 -0.5(3) . . . . ?
C53 C54 C55 C56 -0.1(4) . . . . ?
C54 C55 C56 C57 0.7(4) . . . . ?
C55 C56 C57 C50 179.8(2) . . . . ?
C55 C56 C57 C52 -0.3(4) . . . . ?
C57 C52 C53 C54 1.1(4) . . . . ?
K1 O1 C2 C3 88.00(18) . . . . ?
K1 O1 C2 C7 -90.2(2) . . . . ?
K1 O2 C16 C17 -90.98(19) . . . . ?
K1 O2 C16 C21 90.6(2) . . . . ?
K1 O2 C16 K2 -178.84(7) . . . . ?
K1 C2 C3 C1 69.65(18) . . . . ?
K1 C2 C3 C4 -110.74(19) . . . . ?
K1 C2 C7 C6 111.03(19) . . . . ?
K1 C2 C7 C8 -69.6(2) . . . . ?
K1 C16 C17 C1 -51.9(2) . . . . ?
K1 C16 C17 C18 125.11(18) . . . . ?
K1 C16 C17 K2 -130.96(12) . . . . ?
K1 C16 C21 C20 -122.30(19) . . . . ?
K1 C16 C21 C22 58.7(2) . . . . ?
K1 C16 C21 K2 134.01(13) . . . . ?
K1 C44 C45 Ti1 43.16(17) . . . . ?
K1 C44 C45 C46 109.0(2) . . . . ?
K1 C44 C49 C48 -118.62(18) . . . . ?
K1 C44 C49 C50 58.3(2) . . . . ?
K1 O4 C58 C59 -161.4(2) . . . . ?
K1 O4 C61 C60 149.8(2) . . . . ?
K1 C58 C59 C60 -23.7(5) . . . . ?
K1 O5 C62 C63 -173.1(9) . . . . ?
K1 O5 C65 C64 148.3(12) . . . . ?
K1 C62 C63 C64 19.9(18) . . . . ?
K1 O105 C162 C163 -106.4(14) . . . . ?
K1 O105 C165 C164 101.3(18) . . . . ?
O4 C58 C59 C60 -1.6(4) . . . . ?
C58 O4 C61 C60 -37.1(3) . . . . ?
C58 C59 C60 C61 -20.1(3) . . . . ?
C59 C60 C61 O4 35.1(3) . . . . ?
C61 O4 C58 K1 -174.6(3) . . . . ?
C61 O4 C58 C59 24.1(3) . . . . ?
O5 C62 C63 C64 28.4(10) . . . . ?
C62 O5 C65 C64 -7.4(19) . . . . ?
C62 C63 C64 C65 -32.1(13) . . . . ?
C63 C64 C65 O5 25.2(18) . . . . ?
C65 O5 C62 K1 159.4(15) . . . . ?
C65 O5 C62 C63 -13.6(14) . . . . ?
O105 C162 C163 C164 -27.1(18) . . . . ?
C162 O105 C165 C164 -37(2) . . . . ?
C162 C163 C164 C165 5(2) . . . . ?
C163 C164 C165 O105 19(3) . . . . ?
C165 O105 C162 C163 40(2) . . . . ?
K2 O2 C16 C17 87.86(19) . . . . ?
K2 O2 C16 C21 -90.5(2) . . . . ?
K2 O2 C16 K1 178.84(7) . . . . ?
K2 O3 C30 C31 -85.9(2) . . . . ?
K2 O3 C30 C35 94.3(2) . . . . ?
K2 C16 C17 C1 79.08(18) . . . . ?
K2 C16 C17 C18 -103.93(19) . . . . ?
K2 C16 C21 C20 103.7(2) . . . . ?
K2 C16 C21 C22 -75.3(2) . . . . ?
K2 C17 C18 C19 -70.2(2) . . . . ?
K2 C21 C22 C23 -110.13(19) . . . . ?
K2 C21 C22 C24 10.4(2) . . . . ?
K2 C21 C22 C25 130.36(19) . . . . ?
K2 C30 C31 C1 -47.1(2) . . . . ?
K2 C30 C31 C32 132.35(18) . . . . ?
K2 C30 C35 C34 -127.64(19) . . . . ?
K2 C30 C35 C36 54.8(3) . . . . ?
K2 C47 C48 C49 114.88(18) . . . . ?
K2 C47 C48 C51 -63.0(2) . . . . ?
K2 C48 C49 C44 73.8(2) . . . . ?
K2 C48 C49 C50 -103.3(2) . . . . ?
K2 C48 C51 C52 122.9(2) . . . . ?
K2 O6 C66 C67 -123.5(14) . . . . ?
K2 O6 C69 C68 128.1(7) . . . . ?
K2 O106 C166 C167 -163.3(11) . . . . ?
K2 O106 C169 C168 145.8(6) . . . . ?
K2 O7 C70 C71 156(2) . . . . ?
K2 O7 C73 C72 -138.2(18) . . . . ?
K2 O107 C170 C171 118.1(13) . . . . ?
K2 O107 C173 C172 -115.7(12) . . . . ?
O6 C66 C67 C68 -13(2) . . . . ?
C66 O6 C69 C68 -24.8(11) . . . . ?
C66 C67 C68 C69 -2.1(19) . . . . ?
C67 C68 C69 O6 16.3(15) . . . . ?
C69 O6 C66 C67 23.3(15) . . . . ?
O106 C166 C167 C168 0.0(18) . . . . ?
C166 O106 C169 C168 -42.5(9) . . . . ?
C166 C167 C168 C169 -25.7(17) . . . . ?
C167 C168 C169 O106 40.5(13) . . . . ?
C169 O106 C166 C167 26.6(13) . . . . ?
O7 C70 C71 C72 -5(2) . . . . ?
C70 O7 C73 K2 177(2) . . . . ?
C70 O7 C73 C72 39(2) . . . . ?
C70 C71 C72 C73 27(2) . . . . ?
C71 C72 C73 K2 -73(2) . . . . ?
C71 C72 C73 O7 -41(2) . . . . ?
C73 O7 C70 C71 -21(2) . . . . ?
O107 C170 C171 C172 19.8(15) . . . . ?
C170 O107 C173 C172 42.9(16) . . . . ?
C170 C171 C172 C173 5.7(15) . . . . ?
C171 C172 C173 O107 -29.3(15) . . . . ?
C173 O107 C170 C171 -38.3(16) . . . . ?
O8 C74 C75 C76 -10.3(8) . . . . ?
O8 C174 C175 C176 25.5(14) . . . . ?
C74 O8 C77 C76 8.8(9) . . . . ?
C74 C75 C76 C77 14.8(8) . . . . ?
C75 C76 C77 O8 -14.8(9) . . . . ?
C77 O8 C74 C75 0.8(9) . . . . ?
C174 O8 C177 C176 -14.4(17) . . . . ?
C174 C175 C176 C177 -31.8(14) . . . . ?
C175 C176 C177 O8 30.4(17) . . . . ?
C177 O8 C174 C175 -7.1(16) . . . . ?

_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 1.213
_oxdiff_exptl_absorpt_empirical_full_min 0.863
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_o3cti_na2c10h8_n2_sq
_database_code_depnum_ccdc_archive 'CCDC 1829607'
_audit_update_record             
;
2018-03-14 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2018-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C55 H88 Na2 O8 Ti), 0.5(C5 H12)'
_chemical_formula_sum            'C57.50 H94 Na2 O8 Ti'
_chemical_formula_weight         1007.22
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.5729(10)
_cell_length_b                   15.9089(4)
_cell_length_c                   17.7244(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.135(2)
_cell_angle_gamma                90
_cell_volume                     11956.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20945
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.2000
_cell_measurement_theta_min      1.8130
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47288
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.561
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   16.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   16.00    --  -20.00  45.00  90.00  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      0.0137325000
_diffrn_orient_matrix_UB_12      0.0225565000
_diffrn_orient_matrix_UB_13      -0.0076827000
_diffrn_orient_matrix_UB_21      -0.0027535000
_diffrn_orient_matrix_UB_22      0.0292072000
_diffrn_orient_matrix_UB_23      0.0289196000
_diffrn_orient_matrix_UB_31      0.0091399000
_diffrn_orient_matrix_UB_32      -0.0250490000
_diffrn_orient_matrix_UB_33      0.0268031000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9589
_reflns_number_total             13671
_reflns_odcompleteness_completeness 99.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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    ?
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         13671
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.021
_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)+(0.0534P)²+9.2107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.31860(2) 0.67289(2) 0.33421(2) 0.01628(8) Uani 1 1 d . . . . .
O1 O 0.32713(3) 0.57450(8) 0.27274(7) 0.0206(3) Uani 1 1 d . . . . .
O2 O 0.31224(3) 0.75282(8) 0.24284(7) 0.0193(3) Uani 1 1 d . . . . .
O3 O 0.33225(3) 0.76530(8) 0.40650(7) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.36789(4) 0.69651(11) 0.30701(10) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.35634(4) 0.54497(11) 0.29378(10) 0.0194(4) Uani 1 1 d . . . . .
C3 C 0.36365(5) 0.45859(12) 0.30106(11) 0.0239(4) Uani 1 1 d . . . . .
C4 C 0.39509(5) 0.43759(13) 0.32380(11) 0.0272(4) Uani 1 1 d . . . . .
H4 H 0.4004 0.3797 0.3282 0.033 Uiso 1 1 calc R . . . .
C5 C 0.41906(5) 0.49652(13) 0.34042(11) 0.0256(4) Uani 1 1 d . . . . .
C6 C 0.41057(4) 0.58126(12) 0.33519(10) 0.0229(4) Uani 1 1 d . . . . .
H6 H 0.4262 0.6228 0.3477 0.027 Uiso 1 1 calc R . . . .
C7 C 0.37988(4) 0.60690(11) 0.31222(10) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.33808(5) 0.39057(12) 0.28604(12) 0.0284(5) Uani 1 1 d D . . . .
C9 C 0.31257(6) 0.40174(14) 0.34164(14) 0.0403(6) Uani 1 1 d D . . . .
H9A H 0.3218 0.3919 0.3935 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.2955 0.3614 0.3293 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.3041 0.4590 0.3375 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.35117(6) 0.30103(13) 0.29632(15) 0.0446(6) Uani 1 1 d D . . . .
H10A H 0.3677 0.2922 0.2621 0.067 Uiso 1 1 calc GR . . . .
H10B H 0.3341 0.2604 0.2846 0.067 Uiso 1 1 calc GR . . . .
H10C H 0.3600 0.2933 0.3488 0.067 Uiso 1 1 calc GR . . . .
C11 C 0.32299(5) 0.39813(14) 0.20423(12) 0.0341(5) Uani 1 1 d D . . . .
H11A H 0.3145 0.4550 0.1958 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.3059 0.3570 0.1958 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.3390 0.3872 0.1689 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.4526(6) 0.4662(10) 0.3614(9) 0.043(2) Uani 0.290(5) 1 d D U P A 1
C13 C 0.4608(2) 0.4825(8) 0.4452(5) 0.0483(19) Uani 0.290(5) 1 d D U P A 1
H13A H 0.4594 0.5429 0.4553 0.072 Uiso 0.290(5) 1 calc GR . P A 1
H13B H 0.4822 0.4627 0.4601 0.072 Uiso 0.290(5) 1 calc GR . P A 1
H13C H 0.4459 0.4524 0.4745 0.072 Uiso 0.290(5) 1 calc GR . P A 1
C14 C 0.4583(2) 0.3732(7) 0.3439(7) 0.053(2) Uani 0.290(5) 1 d D U P A 1
H14A H 0.4475 0.3379 0.3787 0.079 Uiso 0.290(5) 1 calc GR . P A 1
H14B H 0.4810 0.3613 0.3501 0.079 Uiso 0.290(5) 1 calc GR . P A 1
H14C H 0.4500 0.3609 0.2916 0.079 Uiso 0.290(5) 1 calc GR . P A 1
C15 C 0.4743(2) 0.5183(7) 0.3152(6) 0.0524(19) Uani 0.290(5) 1 d D U P A 1
H15A H 0.4688 0.5081 0.2610 0.079 Uiso 0.290(5) 1 calc GR . P A 1
H15B H 0.4963 0.5019 0.3287 0.079 Uiso 0.290(5) 1 calc GR . P A 1
H15C H 0.4717 0.5781 0.3261 0.079 Uiso 0.290(5) 1 calc GR . P A 1
C112 C 0.4534(2) 0.4697(4) 0.3651(3) 0.0313(9) Uani 0.710(5) 1 d D U P A 2
C113 C 0.45474(10) 0.4282(4) 0.4431(2) 0.0577(12) Uani 0.710(5) 1 d D U P A 2
H11D H 0.4473 0.4680 0.4798 0.087 Uiso 0.710(5) 1 calc GR . P A 2
H11E H 0.4765 0.4119 0.4590 0.087 Uiso 0.710(5) 1 calc GR . P A 2
H11F H 0.4412 0.3782 0.4404 0.087 Uiso 0.710(5) 1 calc GR . P A 2
C114 C 0.46478(9) 0.4077(3) 0.3076(3) 0.0556(11) Uani 0.710(5) 1 d D U P A 2
H11G H 0.4510 0.3583 0.3042 0.083 Uiso 0.710(5) 1 calc GR . P A 2
H11H H 0.4864 0.3902 0.3239 0.083 Uiso 0.710(5) 1 calc GR . P A 2
H11I H 0.4643 0.4348 0.2579 0.083 Uiso 0.710(5) 1 calc GR . P A 2
C115 C 0.47675(8) 0.5436(2) 0.3705(3) 0.0529(11) Uani 0.710(5) 1 d D U P A 2
H11J H 0.4755 0.5735 0.3220 0.079 Uiso 0.710(5) 1 calc GR . P A 2
H11K H 0.4982 0.5222 0.3824 0.079 Uiso 0.710(5) 1 calc GR . P A 2
H11L H 0.4714 0.5821 0.4106 0.079 Uiso 0.710(5) 1 calc GR . P A 2
C16 C 0.33622(4) 0.76075(11) 0.19805(10) 0.0198(4) Uani 1 1 d . . . . .
C17 C 0.33204(5) 0.79657(12) 0.12507(11) 0.0231(4) Uani 1 1 d . . . . .
C18 C 0.35913(5) 0.80656(12) 0.08630(11) 0.0287(5) Uani 1 1 d . . . . .
H18 H 0.3569 0.8330 0.0381 0.034 Uiso 1 1 calc R . . . .
C19 C 0.38908(5) 0.77983(13) 0.11451(11) 0.0278(5) Uani 1 1 d . . . . .
C20 C 0.39172(5) 0.74072(12) 0.18482(11) 0.0242(4) Uani 1 1 d . . . . .
H20 H 0.4116 0.7195 0.2045 0.029 Uiso 1 1 calc R . . . .
C21 C 0.36596(4) 0.73186(11) 0.22726(10) 0.0188(4) Uani 1 1 d . . . . .
C22 C 0.29914(5) 0.82164(13) 0.08988(11) 0.0280(4) Uani 1 1 d . . . . .
C23 C 0.28529(5) 0.89271(14) 0.13551(13) 0.0370(5) Uani 1 1 d . . . . .
H23A H 0.2806 0.8712 0.1851 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.2659 0.9136 0.1080 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.3006 0.9386 0.1426 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.27687(5) 0.74491(14) 0.08910(13) 0.0349(5) Uani 1 1 d . . . . .
H24A H 0.2840 0.7019 0.0549 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.2554 0.7624 0.0715 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.2771 0.7217 0.1404 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.29972(6) 0.85197(15) 0.00779(12) 0.0397(6) Uani 1 1 d . . . . .
H25A H 0.3132 0.9017 0.0066 0.059 Uiso 1 1 calc GR . . . .
H25B H 0.2783 0.8663 -0.0128 0.059 Uiso 1 1 calc GR . . . .
H25C H 0.3080 0.8072 -0.0228 0.059 Uiso 1 1 calc GR . . . .
C26 C 0.4200(3) 0.7928(7) 0.0726(7) 0.0356(16) Uani 0.488(13) 1 d D U P B 1
C27 C 0.44739(18) 0.7328(5) 0.0993(5) 0.0257(13) Uani 0.488(13) 1 d D U P B 1
H27A H 0.4543 0.7441 0.1526 0.039 Uiso 0.488(13) 1 calc GR . P B 1
H27B H 0.4651 0.7419 0.0684 0.039 Uiso 0.488(13) 1 calc GR . P B 1
H27C H 0.4402 0.6745 0.0938 0.039 Uiso 0.488(13) 1 calc GR . P B 1
C28 C 0.4317(3) 0.8818(7) 0.0903(7) 0.045(2) Uani 0.488(13) 1 d D U P B 1
H28A H 0.4157 0.9224 0.0705 0.067 Uiso 0.488(13) 1 calc GR . P B 1
H28B H 0.4513 0.8916 0.0666 0.067 Uiso 0.488(13) 1 calc GR . P B 1
H28C H 0.4356 0.8888 0.1453 0.067 Uiso 0.488(13) 1 calc GR . P B 1
C29 C 0.41228(18) 0.7820(9) -0.0125(4) 0.0597(19) Uani 0.488(13) 1 d D U P B 1
H29A H 0.4053 0.7243 -0.0232 0.090 Uiso 0.488(13) 1 calc GR . P B 1
H29B H 0.4311 0.7936 -0.0387 0.090 Uiso 0.488(13) 1 calc GR . P B 1
H29C H 0.3955 0.8213 -0.0303 0.090 Uiso 0.488(13) 1 calc GR . P B 1
C126 C 0.4167(3) 0.8045(7) 0.0721(7) 0.0356(15) Uani 0.512(13) 1 d D U P B 2
C127 C 0.4398(3) 0.7311(6) 0.0755(7) 0.054(2) Uani 0.512(13) 1 d D U P B 2
H12A H 0.4464 0.7175 0.1285 0.081 Uiso 0.512(13) 1 calc GR . P B 2
H12B H 0.4584 0.7466 0.0496 0.081 Uiso 0.512(13) 1 calc GR . P B 2
H12C H 0.4296 0.6820 0.0505 0.081 Uiso 0.512(13) 1 calc GR . P B 2
C128 C 0.4331(3) 0.8818(7) 0.1129(5) 0.0297(15) Uani 0.512(13) 1 d D U P B 2
H12D H 0.4181 0.9285 0.1128 0.045 Uiso 0.512(13) 1 calc GR . P B 2
H12E H 0.4513 0.8987 0.0863 0.045 Uiso 0.512(13) 1 calc GR . P B 2
H12F H 0.4402 0.8666 0.1653 0.045 Uiso 0.512(13) 1 calc GR . P B 2
C129 C 0.40857(18) 0.8282(7) -0.0118(4) 0.0500(18) Uani 0.512(13) 1 d D U P B 2
H12G H 0.3960 0.7833 -0.0373 0.075 Uiso 0.512(13) 1 calc GR . P B 2
H12H H 0.4281 0.8357 -0.0365 0.075 Uiso 0.512(13) 1 calc GR . P B 2
H12I H 0.3965 0.8807 -0.0149 0.075 Uiso 0.512(13) 1 calc GR . P B 2
C30 C 0.36273(4) 0.78937(11) 0.41582(10) 0.0179(4) Uani 1 1 d . . . . .
C31 C 0.37422(4) 0.84604(11) 0.47385(10) 0.0196(4) Uani 1 1 d . . . . .
C32 C 0.40537(4) 0.87265(12) 0.47319(11) 0.0232(4) Uani 1 1 d . . . . .
H32 H 0.4134 0.9110 0.5113 0.028 Uiso 1 1 calc R . . . .
C33 C 0.42560(4) 0.84622(12) 0.41967(11) 0.0230(4) Uani 1 1 d . . . . .
C34 C 0.41384(4) 0.78764(12) 0.36656(11) 0.0217(4) Uani 1 1 d . . . . .
H34 H 0.4272 0.7673 0.3306 0.026 Uiso 1 1 calc R . . . .
C35 C 0.38300(4) 0.75753(11) 0.36419(10) 0.0175(4) Uani 1 1 d . . . . .
C36 C 0.35352(4) 0.87324(12) 0.53633(11) 0.0235(4) Uani 1 1 d . . . . .
C37 C 0.34843(5) 0.79656(14) 0.58634(12) 0.0351(5) Uani 1 1 d . . . . .
H37A H 0.3395 0.7504 0.5547 0.053 Uiso 1 1 calc GR . . . .
H37B H 0.3339 0.8114 0.6240 0.053 Uiso 1 1 calc GR . . . .
H37C H 0.3687 0.7790 0.6122 0.053 Uiso 1 1 calc GR . . . .
C38 C 0.32129(5) 0.90647(13) 0.50415(12) 0.0306(5) Uani 1 1 d . . . . .
H38A H 0.3243 0.9507 0.4670 0.046 Uiso 1 1 calc GR . . . .
H38B H 0.3100 0.9295 0.5454 0.046 Uiso 1 1 calc GR . . . .
H38C H 0.3090 0.8604 0.4795 0.046 Uiso 1 1 calc GR . . . .
C39 C 0.36873(5) 0.94320(15) 0.58654(13) 0.0382(6) Uani 1 1 d . . . . .
H39A H 0.3885 0.9227 0.6126 0.057 Uiso 1 1 calc GR . . . .
H39B H 0.3543 0.9598 0.6241 0.057 Uiso 1 1 calc GR . . . .
H39C H 0.3730 0.9918 0.5551 0.057 Uiso 1 1 calc GR . . . .
C40 C 0.4603(3) 0.8801(6) 0.4224(5) 0.0289(12) Uani 0.64(3) 1 d D U P C 1
C41 C 0.4602(2) 0.9762(5) 0.4306(7) 0.0447(16) Uani 0.64(3) 1 d D U P C 1
H41A H 0.4461 1.0007 0.3897 0.067 Uiso 0.64(3) 1 calc GR . P C 1
H41B H 0.4816 0.9979 0.4277 0.067 Uiso 0.64(3) 1 calc GR . P C 1
H41C H 0.4528 0.9914 0.4796 0.067 Uiso 0.64(3) 1 calc GR . P C 1
C42 C 0.4793(2) 0.8406(7) 0.4908(5) 0.0398(15) Uani 0.64(3) 1 d D U P C 1
H42A H 0.4696 0.8553 0.5371 0.060 Uiso 0.64(3) 1 calc GR . P C 1
H42B H 0.5010 0.8618 0.4940 0.060 Uiso 0.64(3) 1 calc GR . P C 1
H42C H 0.4795 0.7793 0.4850 0.060 Uiso 0.64(3) 1 calc GR . P C 1
C43 C 0.4758(3) 0.8599(7) 0.3493(5) 0.0384(16) Uani 0.64(3) 1 d D U P C 1
H43A H 0.4786 0.7990 0.3452 0.058 Uiso 0.64(3) 1 calc GR . P C 1
H43B H 0.4964 0.8877 0.3508 0.058 Uiso 0.64(3) 1 calc GR . P C 1
H43C H 0.4623 0.8803 0.3055 0.058 Uiso 0.64(3) 1 calc GR . P C 1
C140 C 0.4577(6) 0.8810(12) 0.4208(10) 0.0352(19) Uani 0.36(3) 1 d D U P C 2
C141 C 0.4561(4) 0.9770(10) 0.4051(11) 0.043(2) Uani 0.36(3) 1 d D U P C 2
H14D H 0.4457 0.9870 0.3544 0.065 Uiso 0.36(3) 1 calc GR . P C 2
H14E H 0.4775 1.0001 0.4082 0.065 Uiso 0.36(3) 1 calc GR . P C 2
H14F H 0.4441 1.0044 0.4429 0.065 Uiso 0.36(3) 1 calc GR . P C 2
C142 C 0.4768(5) 0.8656(12) 0.4971(9) 0.044(2) Uani 0.36(3) 1 d D U P C 2
H14G H 0.4662 0.8926 0.5376 0.066 Uiso 0.36(3) 1 calc GR . P C 2
H14H H 0.4980 0.8894 0.4958 0.066 Uiso 0.36(3) 1 calc GR . P C 2
H14I H 0.4784 0.8051 0.5067 0.066 Uiso 0.36(3) 1 calc GR . P C 2
C143 C 0.4759(5) 0.8399(11) 0.3590(10) 0.037(2) Uani 0.36(3) 1 d D U P C 2
H14J H 0.4770 0.7790 0.3671 0.056 Uiso 0.36(3) 1 calc GR . P C 2
H14K H 0.4973 0.8630 0.3616 0.056 Uiso 0.36(3) 1 calc GR . P C 2
H14L H 0.4650 0.8517 0.3091 0.056 Uiso 0.36(3) 1 calc GR . P C 2
O4 O 0.31665(3) 0.60074(8) 0.41938(7) 0.0228(3) Uani 1 1 d . . . . .
C44 C 0.29682(5) 0.60994(15) 0.47899(12) 0.0332(5) Uani 1 1 d . . . . .
H44A H 0.3031 0.6611 0.5084 0.040 Uiso 1 1 calc R . . . .
H44B H 0.2999 0.5611 0.5135 0.040 Uiso 1 1 calc R . . . .
C45 C 0.26250(5) 0.61632(15) 0.45100(13) 0.0371(5) Uani 1 1 d . . . . .
H45A H 0.2498 0.6130 0.4950 0.045 Uiso 1 1 calc R . . . .
H45B H 0.2568 0.5676 0.4178 0.045 Uiso 1 1 calc R . . . .
C46 C 0.25396(5) 0.69610(16) 0.40764(14) 0.0398(6) Uani 1 1 d . . . . .
H46A H 0.2601 0.7447 0.4406 0.048 Uiso 1 1 calc R . . . .
H46B H 0.2308 0.6980 0.3964 0.048 Uiso 1 1 calc R . . . .
C47 C 0.26923(4) 0.70585(13) 0.33359(11) 0.0261(4) Uani 1 1 d . . . . .
H47A H 0.2668 0.7652 0.3172 0.031 Uiso 1 1 calc R . . . .
H47B H 0.2572 0.6710 0.2947 0.031 Uiso 1 1 calc R . . . .
Na1 Na 0.36685(2) 0.55490(6) 0.45542(5) 0.0379(2) Uani 1 1 d . . . . .
C48 C 0.42848(6) 0.66386(17) 0.54326(15) 0.0506(7) Uani 1 1 d . . . . .
H48A H 0.4287 0.6851 0.4914 0.076 Uiso 1 1 calc GR . . . .
H48B H 0.4501 0.6509 0.5638 0.076 Uiso 1 1 calc GR . . . .
H48C H 0.4195 0.7066 0.5748 0.076 Uiso 1 1 calc GR . . . .
O5 O 0.40973(4) 0.58944(10) 0.54281(8) 0.0416(4) Uani 1 1 d . . . . .
C49 C 0.40667(6) 0.55892(17) 0.61680(13) 0.0456(6) Uani 1 1 d . . . . .
H49A H 0.3948 0.6000 0.6452 0.055 Uiso 1 1 calc R . . . .
H49B H 0.4278 0.5515 0.6441 0.055 Uiso 1 1 calc R . . . .
C50 C 0.38975(6) 0.47731(16) 0.61216(13) 0.0454(6) Uani 1 1 d . . . . .
H50A H 0.4029 0.4343 0.5897 0.054 Uiso 1 1 calc R . . . .
H50B H 0.3857 0.4584 0.6636 0.054 Uiso 1 1 calc R . . . .
O6 O 0.36083(4) 0.48652(10) 0.56695(9) 0.0396(4) Uani 1 1 d . . . . .
C51 C 0.34007(7) 0.41676(15) 0.57421(15) 0.0481(6) Uani 1 1 d . . . . .
H51A H 0.3203 0.4265 0.5428 0.072 Uiso 1 1 calc GR . . . .
H51B H 0.3357 0.4108 0.6273 0.072 Uiso 1 1 calc GR . . . .
H51C H 0.3500 0.3653 0.5575 0.072 Uiso 1 1 calc GR . . . .
Na2 Na 0.30958(2) 0.86755(5) 0.32071(5) 0.02977(19) Uani 1 1 d . . . . .
C52 C 0.25131(6) 1.00741(17) 0.33206(17) 0.0521(7) Uani 1 1 d . . . . .
H52A H 0.2423 1.0078 0.2792 0.078 Uiso 1 1 calc GR . . . .
H52B H 0.2462 1.0603 0.3565 0.078 Uiso 1 1 calc GR . . . .
H52C H 0.2425 0.9603 0.3588 0.078 Uiso 1 1 calc GR . . . .
O7 O 0.28451(3) 0.99843(9) 0.33432(9) 0.0349(4) Uani 1 1 d . . . . .
C53 C 0.29882(6) 1.06621(13) 0.29788(14) 0.0395(6) Uani 1 1 d . . . . .
H53A H 0.2927 1.1204 0.3198 0.047 Uiso 1 1 calc R . . . .
H53B H 0.2918 1.0663 0.2431 0.047 Uiso 1 1 calc R . . . .
C54 C 0.33381(6) 1.05557(13) 0.30911(14) 0.0388(5) Uani 1 1 d . . . . .
H54A H 0.3443 1.1016 0.2835 0.047 Uiso 1 1 calc R . . . .
H54B H 0.3410 1.0574 0.3638 0.047 Uiso 1 1 calc R . . . .
O8 O 0.34177(3) 0.97673(9) 0.27800(9) 0.0337(3) Uani 1 1 d . . . . .
C55 C 0.37490(5) 0.96361(15) 0.28023(14) 0.0411(6) Uani 1 1 d . . . . .
H55A H 0.3838 0.9605 0.3331 0.062 Uiso 1 1 calc GR . . . .
H55B H 0.3846 1.0104 0.2549 0.062 Uiso 1 1 calc GR . . . .
H55C H 0.3791 0.9109 0.2543 0.062 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.9596(12) . ?
Ti1 O2 2.0579(12) . ?
Ti1 O3 2.0018(12) . ?
Ti1 C1 2.2270(18) . ?
Ti1 O4 1.9040(13) . ?
Ti1 C47 2.1653(19) . ?
Ti1 Na1 3.4014(9) . ?
Ti1 Na2 3.1270(8) . ?
O1 C2 1.350(2) . ?
O2 C16 1.354(2) . ?
O2 Na2 2.2972(14) . ?
O3 C30 1.349(2) . ?
O3 Na2 2.3720(15) . ?
C1 C7 1.514(2) . ?
C1 C21 1.517(3) . ?
C1 C35 1.505(2) . ?
C2 C3 1.412(3) . ?
C2 C7 1.422(3) . ?
C2 Na1 2.864(2) . ?
C3 C4 1.403(3) . ?
C3 C8 1.541(3) . ?
C3 Na1 3.128(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(3) . ?
C5 C6 1.397(3) . ?
C5 C12 1.52(3) . ?
C5 C112 1.548(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C6 Na1 2.982(2) . ?
C7 Na1 2.7723(19) . ?
C8 C9 1.541(3) . ?
C8 C10 1.534(3) . ?
C8 C11 1.537(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.518(14) . ?
C12 C14 1.536(14) . ?
C12 C15 1.532(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C112 C113 1.527(6) . ?
C112 C114 1.529(6) . ?
C112 C115 1.537(7) . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C16 C17 1.410(3) . ?
C16 C21 1.402(3) . ?
C16 Na2 3.056(2) . ?
C17 C18 1.403(3) . ?
C17 C22 1.534(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C19 C20 1.389(3) . ?
C19 C26 1.583(15) . ?
C19 C126 1.504(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(3) . ?
C22 C23 1.538(3) . ?
C22 C24 1.545(3) . ?
C22 C25 1.535(3) . ?
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 1.547(9) . ?
C26 C28 1.524(10) . ?
C26 C29 1.524(10) . ?
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 . ?
C126 C127 1.525(9) . ?
C126 C128 1.559(9) . ?
C126 C129 1.543(10) . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C30 C31 1.421(2) . ?
C30 C35 1.407(2) . ?
C30 Na2 2.9708(19) . ?
C31 C32 1.393(3) . ?
C31 C36 1.538(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(3) . ?
C33 C34 1.386(3) . ?
C33 C40 1.570(12) . ?
C33 C140 1.47(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(2) . ?
C36 C37 1.535(3) . ?
C36 C38 1.532(3) . ?
C36 C39 1.532(3) . ?
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 1.537(8) . ?
C40 C42 1.531(7) . ?
C40 C43 1.538(7) . ?
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 . ?
C140 C141 1.553(13) . ?
C140 C142 1.534(13) . ?
C140 C143 1.542(13) . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 H14J 0.9800 . ?
C143 H14K 0.9800 . ?
C143 H14L 0.9800 . ?
O4 C44 1.418(2) . ?
O4 Na1 2.2943(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.504(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.511(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.524(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
Na1 O5 2.3509(18) . ?
Na1 O6 2.2907(17) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 O5 1.428(3) . ?
O5 C49 1.415(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.483(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 O6 1.415(3) . ?
O6 C51 1.432(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
Na2 O7 2.3620(16) . ?
Na2 O8 2.3777(16) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 O7 1.418(3) . ?
O7 C53 1.422(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.495(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 O8 1.423(3) . ?
O8 C55 1.423(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 94.23(5) . . ?
O1 Ti1 O3 152.24(5) . . ?
O1 Ti1 C1 77.83(6) . . ?
O1 Ti1 C47 114.75(7) . . ?
O1 Ti1 Na1 77.23(4) . . ?
O1 Ti1 Na2 140.90(4) . . ?
O2 Ti1 C1 77.61(6) . . ?
O2 Ti1 C47 77.71(6) . . ?
O2 Ti1 Na1 150.17(4) . . ?
O2 Ti1 Na2 47.25(4) . . ?
O3 Ti1 O2 93.44(5) . . ?
O3 Ti1 C1 77.85(6) . . ?
O3 Ti1 C47 92.95(7) . . ?
O3 Ti1 Na1 82.92(4) . . ?
O3 Ti1 Na2 49.33(4) . . ?
C1 Ti1 Na1 72.68(5) . . ?
C1 Ti1 Na2 85.87(5) . . ?
O4 Ti1 O1 89.01(5) . . ?
O4 Ti1 O2 169.89(5) . . ?
O4 Ti1 O3 88.05(5) . . ?
O4 Ti1 C1 112.47(6) . . ?
O4 Ti1 C47 92.23(7) . . ?
O4 Ti1 Na1 39.94(4) . . ?
O4 Ti1 Na2 130.08(4) . . ?
C47 Ti1 C1 153.02(7) . . ?
C47 Ti1 Na1 131.91(6) . . ?
C47 Ti1 Na2 69.35(6) . . ?
Na2 Ti1 Na1 131.14(2) . . ?
C2 O1 Ti1 109.65(10) . . ?
Ti1 O2 Na2 91.61(5) . . ?
C16 O2 Ti1 117.78(11) . . ?
C16 O2 Na2 111.02(10) . . ?
Ti1 O3 Na2 90.87(5) . . ?
C30 O3 Ti1 120.52(11) . . ?
C30 O3 Na2 102.44(10) . . ?
C7 C1 Ti1 98.44(11) . . ?
C7 C1 C21 113.32(14) . . ?
C21 C1 Ti1 106.90(11) . . ?
C35 C1 Ti1 108.48(11) . . ?
C35 C1 C7 116.40(15) . . ?
C35 C1 C21 111.88(14) . . ?
O1 C2 C3 123.62(17) . . ?
O1 C2 C7 115.79(16) . . ?
O1 C2 Na1 108.34(11) . . ?
C3 C2 C7 120.53(17) . . ?
C3 C2 Na1 87.07(11) . . ?
C7 C2 Na1 71.82(10) . . ?
C2 C3 C8 121.40(17) . . ?
C2 C3 Na1 66.13(10) . . ?
C4 C3 C2 117.03(18) . . ?
C4 C3 C8 121.56(17) . . ?
C4 C3 Na1 84.23(12) . . ?
C8 C3 Na1 118.02(12) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 C3 124.09(18) . . ?
C5 C4 H4 118.0 . . ?
C4 C5 C12 119.4(6) . . ?
C4 C5 C112 121.9(3) . . ?
C6 C5 C4 116.99(18) . . ?
C6 C5 C12 123.6(6) . . ?
C6 C5 C112 121.1(3) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 Na1 89.49(12) . . ?
C7 C6 C5 122.13(18) . . ?
C7 C6 H6 118.9 . . ?
C7 C6 Na1 67.75(10) . . ?
Na1 C6 H6 113.6 . . ?
C1 C7 Na1 104.06(11) . . ?
C2 C7 C1 114.30(15) . . ?
C2 C7 Na1 79.00(10) . . ?
C6 C7 C1 126.52(16) . . ?
C6 C7 C2 119.15(17) . . ?
C6 C7 Na1 84.51(11) . . ?
C9 C8 C3 109.63(16) . . ?
C10 C8 C3 112.83(18) . . ?
C10 C8 C9 107.47(18) . . ?
C10 C8 C11 107.54(17) . . ?
C11 C8 C3 109.70(16) . . ?
C11 C8 C9 109.59(18) . . ?
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 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 C14 114.6(12) . . ?
C5 C12 C15 107.2(12) . . ?
C13 C12 C5 108.2(12) . . ?
C13 C12 C14 109.7(13) . . ?
C13 C12 C15 109.6(13) . . ?
C15 C12 C14 107.4(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C113 C112 C5 109.5(5) . . ?
C113 C112 C114 109.6(5) . . ?
C113 C112 C115 107.6(5) . . ?
C114 C112 C5 109.7(5) . . ?
C114 C112 C115 107.0(5) . . ?
C115 C112 C5 113.4(5) . . ?
C112 C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
C112 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C112 C114 H11G 109.5 . . ?
C112 C114 H11H 109.5 . . ?
C112 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C112 C115 H11J 109.5 . . ?
C112 C115 H11K 109.5 . . ?
C112 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
O2 C16 C17 122.38(17) . . ?
O2 C16 C21 117.15(16) . . ?
O2 C16 Na2 44.56(8) . . ?
C17 C16 Na2 113.79(12) . . ?
C21 C16 C17 120.48(17) . . ?
C21 C16 Na2 107.45(12) . . ?
C16 C17 C22 120.91(17) . . ?
C18 C17 C16 116.94(18) . . ?
C18 C17 C22 122.14(17) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 C17 123.74(19) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C26 124.4(4) . . ?
C18 C19 C126 118.2(4) . . ?
C20 C19 C18 117.18(18) . . ?
C20 C19 C26 118.4(4) . . ?
C20 C19 C126 124.1(5) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.74(19) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C1 115.96(16) . . ?
C20 C21 C1 124.18(17) . . ?
C20 C21 C16 119.77(17) . . ?
C17 C22 C23 110.88(16) . . ?
C17 C22 C24 109.60(16) . . ?
C17 C22 C25 112.04(18) . . ?
C23 C22 C24 108.78(18) . . ?
C25 C22 C23 107.87(18) . . ?
C25 C22 C24 107.56(16) . . ?
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 114.3(8) . . ?
C28 C26 C19 107.1(9) . . ?
C28 C26 C27 106.7(10) . . ?
C29 C26 C19 109.5(8) . . ?
C29 C26 C27 108.9(8) . . ?
C29 C26 C28 110.3(9) . . ?
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 . . ?
C19 C126 C127 108.2(8) . . ?
C19 C126 C128 108.1(8) . . ?
C19 C126 C129 115.3(8) . . ?
C127 C126 C128 109.0(10) . . ?
C127 C126 C129 108.3(8) . . ?
C129 C126 C128 107.9(8) . . ?
C126 C127 H12A 109.5 . . ?
C126 C127 H12B 109.5 . . ?
C126 C127 H12C 109.5 . . ?
H12A C127 H12B 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C126 C128 H12D 109.5 . . ?
C126 C128 H12E 109.5 . . ?
C126 C128 H12F 109.5 . . ?
H12D C128 H12E 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C126 C129 H12G 109.5 . . ?
C126 C129 H12H 109.5 . . ?
C126 C129 H12I 109.5 . . ?
H12G C129 H12H 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
O3 C30 C31 122.25(16) . . ?
O3 C30 C35 117.22(15) . . ?
O3 C30 Na2 51.23(8) . . ?
C31 C30 Na2 109.90(12) . . ?
C35 C30 C31 120.52(16) . . ?
C35 C30 Na2 105.18(11) . . ?
C30 C31 C36 121.16(16) . . ?
C32 C31 C30 116.92(16) . . ?
C32 C31 C36 121.86(16) . . ?
C31 C32 H32 118.1 . . ?
C31 C32 C33 123.88(17) . . ?
C33 C32 H32 118.1 . . ?
C32 C33 C40 120.7(4) . . ?
C32 C33 C140 120.3(7) . . ?
C34 C33 C32 117.06(17) . . ?
C34 C33 C40 122.2(4) . . ?
C34 C33 C140 122.7(7) . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.23(17) . . ?
C35 C34 H34 118.9 . . ?
C30 C35 C1 114.85(15) . . ?
C34 C35 C1 125.87(16) . . ?
C34 C35 C30 119.15(16) . . ?
C37 C36 C31 108.17(16) . . ?
C38 C36 C31 112.38(16) . . ?
C38 C36 C37 108.75(17) . . ?
C39 C36 C31 112.53(16) . . ?
C39 C36 C37 108.43(17) . . ?
C39 C36 C38 106.46(17) . . ?
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 . . ?
C41 C40 C33 109.4(7) . . ?
C41 C40 C43 107.0(7) . . ?
C42 C40 C33 108.3(8) . . ?
C42 C40 C41 109.9(6) . . ?
C42 C40 C43 110.2(7) . . ?
C43 C40 C33 112.1(8) . . ?
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 . . ?
C33 C140 C141 109.9(13) . . ?
C33 C140 C142 111.7(15) . . ?
C33 C140 C143 110.9(15) . . ?
C142 C140 C141 109.0(13) . . ?
C142 C140 C143 107.4(14) . . ?
C143 C140 C141 107.8(14) . . ?
C140 C141 H14D 109.5 . . ?
C140 C141 H14E 109.5 . . ?
C140 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C140 C142 H14G 109.5 . . ?
C140 C142 H14H 109.5 . . ?
C140 C142 H14I 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C140 C143 H14J 109.5 . . ?
C140 C143 H14K 109.5 . . ?
C140 C143 H14L 109.5 . . ?
H14J C143 H14K 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
Ti1 O4 Na1 107.87(6) . . ?
C44 O4 Ti1 126.84(12) . . ?
C44 O4 Na1 115.30(11) . . ?
O4 C44 H44A 109.0 . . ?
O4 C44 H44B 109.0 . . ?
O4 C44 C45 112.77(17) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C44 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
C44 C45 C46 114.00(18) . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C45 C46 H46A 108.5 . . ?
C45 C46 H46B 108.5 . . ?
C45 C46 C47 114.95(19) . . ?
H46A C46 H46B 107.5 . . ?
C47 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
Ti1 C47 H47A 108.0 . . ?
Ti1 C47 H47B 108.0 . . ?
C46 C47 Ti1 117.36(14) . . ?
C46 C47 H47A 108.0 . . ?
C46 C47 H47B 108.0 . . ?
H47A C47 H47B 107.2 . . ?
C2 Na1 Ti1 50.74(4) . . ?
C2 Na1 C3 26.80(5) . . ?
C2 Na1 C6 49.04(5) . . ?
C3 Na1 Ti1 75.01(4) . . ?
C6 Na1 Ti1 81.45(4) . . ?
C6 Na1 C3 54.90(5) . . ?
C7 Na1 Ti1 54.27(4) . . ?
C7 Na1 C2 29.17(5) . . ?
C7 Na1 C3 48.85(5) . . ?
C7 Na1 C6 27.74(5) . . ?
O4 Na1 Ti1 32.19(3) . . ?
O4 Na1 C2 71.38(5) . . ?
O4 Na1 C3 86.88(6) . . ?
O4 Na1 C6 112.44(6) . . ?
O4 Na1 C7 84.71(5) . . ?
O4 Na1 O5 139.31(7) . . ?
O5 Na1 Ti1 132.58(5) . . ?
O5 Na1 C2 135.60(6) . . ?
O5 Na1 C3 131.39(6) . . ?
O5 Na1 C6 86.59(6) . . ?
O5 Na1 C7 109.04(6) . . ?
O6 Na1 Ti1 134.36(5) . . ?
O6 Na1 C2 144.83(7) . . ?
O6 Na1 C3 121.51(6) . . ?
O6 Na1 C6 143.98(6) . . ?
O6 Na1 C7 168.17(7) . . ?
O6 Na1 O4 102.58(6) . . ?
O6 Na1 O5 71.50(6) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C48 H48A 109.5 . . ?
O5 C48 H48B 109.5 . . ?
O5 C48 H48C 109.5 . . ?
C48 O5 Na1 126.75(14) . . ?
C49 O5 Na1 113.57(14) . . ?
C49 O5 C48 112.15(19) . . ?
O5 C49 H49A 109.8 . . ?
O5 C49 H49B 109.8 . . ?
O5 C49 C50 109.5(2) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
O6 C50 C49 109.53(19) . . ?
O6 C50 H50A 109.8 . . ?
O6 C50 H50B 109.8 . . ?
C50 O6 Na1 112.26(13) . . ?
C50 O6 C51 112.44(18) . . ?
C51 O6 Na1 124.28(14) . . ?
O6 C51 H51A 109.5 . . ?
O6 C51 H51B 109.5 . . ?
O6 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O2 Na2 Ti1 41.13(3) . . ?
O2 Na2 O3 78.53(5) . . ?
O2 Na2 C16 24.43(4) . . ?
O2 Na2 C30 86.12(5) . . ?
O2 Na2 O7 143.98(6) . . ?
O2 Na2 O8 109.17(6) . . ?
O3 Na2 Ti1 39.80(3) . . ?
O3 Na2 C16 85.37(5) . . ?
O3 Na2 C30 26.33(4) . . ?
O3 Na2 O8 119.48(6) . . ?
C16 Na2 Ti1 56.85(4) . . ?
C30 Na2 Ti1 57.31(4) . . ?
C30 Na2 C16 81.88(5) . . ?
O7 Na2 Ti1 156.74(5) . . ?
O7 Na2 O3 134.48(6) . . ?
O7 Na2 C16 139.69(6) . . ?
O7 Na2 C30 129.74(6) . . ?
O7 Na2 O8 70.55(5) . . ?
O8 Na2 Ti1 132.65(5) . . ?
O8 Na2 C16 85.33(5) . . ?
O8 Na2 C30 93.16(5) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C52 H52A 109.5 . . ?
O7 C52 H52B 109.5 . . ?
O7 C52 H52C 109.5 . . ?
C52 O7 Na2 122.99(14) . . ?
C52 O7 C53 112.16(17) . . ?
C53 O7 Na2 113.98(12) . . ?
O7 C53 H53A 110.0 . . ?
O7 C53 H53B 110.0 . . ?
O7 C53 C54 108.41(17) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
C53 C54 H54A 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
O8 C54 C53 108.49(18) . . ?
O8 C54 H54A 110.0 . . ?
O8 C54 H54B 110.0 . . ?
C54 O8 Na2 110.89(13) . . ?
C55 O8 Na2 118.82(12) . . ?
C55 O8 C54 112.85(17) . . ?
O8 C55 H55A 109.5 . . ?
O8 C55 H55B 109.5 . . ?
O8 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 O1 C2 C3 138.84(15) . . . . ?
Ti1 O1 C2 C7 -38.29(18) . . . . ?
Ti1 O1 C2 Na1 39.89(12) . . . . ?
Ti1 O2 C16 C17 164.21(13) . . . . ?
Ti1 O2 C16 C21 -16.0(2) . . . . ?
Ti1 O2 C16 Na2 -103.68(11) . . . . ?
Ti1 O3 C30 C31 -170.94(13) . . . . ?
Ti1 O3 C30 C35 10.5(2) . . . . ?
Ti1 O3 C30 Na2 98.52(10) . . . . ?
Ti1 C1 C7 C2 29.36(16) . . . . ?
Ti1 C1 C7 C6 -148.34(16) . . . . ?
Ti1 C1 C7 Na1 -54.75(9) . . . . ?
Ti1 C1 C21 C16 15.37(18) . . . . ?
Ti1 C1 C21 C20 -168.07(15) . . . . ?
Ti1 C1 C35 C30 -4.56(18) . . . . ?
Ti1 C1 C35 C34 179.65(15) . . . . ?
Ti1 O4 C44 C45 54.9(2) . . . . ?
O1 C2 C3 C4 -179.70(16) . . . . ?
O1 C2 C3 C8 -0.8(3) . . . . ?
O1 C2 C3 Na1 -110.14(17) . . . . ?
O1 C2 C7 C1 1.5(2) . . . . ?
O1 C2 C7 C6 179.37(16) . . . . ?
O1 C2 C7 Na1 102.07(14) . . . . ?
O2 C16 C17 C18 175.73(16) . . . . ?
O2 C16 C17 C22 -5.4(3) . . . . ?
O2 C16 C21 C1 -1.3(2) . . . . ?
O2 C16 C21 C20 -177.99(16) . . . . ?
O3 C30 C31 C32 -173.82(17) . . . . ?
O3 C30 C31 C36 8.9(3) . . . . ?
O3 C30 C35 C1 -2.9(2) . . . . ?
O3 C30 C35 C34 173.17(16) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C8 C9 -60.9(2) . . . . ?
C2 C3 C8 C10 179.36(18) . . . . ?
C2 C3 C8 C11 59.5(2) . . . . ?
C3 C2 C7 C1 -175.75(16) . . . . ?
C3 C2 C7 C6 2.1(3) . . . . ?
C3 C2 C7 Na1 -75.16(16) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C3 C4 C5 C12 -177.5(6) . . . . ?
C3 C4 C5 C112 -179.9(3) . . . . ?
C4 C3 C8 C9 118.0(2) . . . . ?
C4 C3 C8 C10 -1.7(3) . . . . ?
C4 C3 C8 C11 -121.6(2) . . . . ?
C4 C5 C6 C7 -2.0(3) . . . . ?
C4 C5 C6 Na1 61.12(17) . . . . ?
C4 C5 C12 C13 -108.8(9) . . . . ?
C4 C5 C12 C14 14.0(13) . . . . ?
C4 C5 C12 C15 133.1(7) . . . . ?
C4 C5 C112 C113 -67.4(5) . . . . ?
C4 C5 C112 C114 52.9(5) . . . . ?
C4 C5 C112 C115 172.5(3) . . . . ?
C5 C6 C7 C1 177.88(17) . . . . ?
C5 C6 C7 C2 0.3(3) . . . . ?
C5 C6 C7 Na1 74.44(17) . . . . ?
C6 C5 C12 C13 72.5(11) . . . . ?
C6 C5 C12 C14 -164.8(7) . . . . ?
C6 C5 C12 C15 -45.6(11) . . . . ?
C6 C5 C112 C113 111.3(4) . . . . ?
C6 C5 C112 C114 -128.4(4) . . . . ?
C6 C5 C112 C115 -8.8(5) . . . . ?
C7 C1 C21 C16 122.71(17) . . . . ?
C7 C1 C21 C20 -60.7(2) . . . . ?
C7 C1 C35 C30 -114.37(18) . . . . ?
C7 C1 C35 C34 69.8(2) . . . . ?
C7 C2 C3 C4 -2.7(3) . . . . ?
C7 C2 C3 C8 176.25(17) . . . . ?
C7 C2 C3 Na1 66.87(15) . . . . ?
C8 C3 C4 C5 -177.98(18) . . . . ?
C12 C5 C6 C7 176.8(7) . . . . ?
C12 C5 C6 Na1 -120.1(7) . . . . ?
C112 C5 C6 C7 179.2(3) . . . . ?
C112 C5 C6 Na1 -117.7(3) . . . . ?
C16 C17 C18 C19 3.0(3) . . . . ?
C16 C17 C22 C23 64.5(2) . . . . ?
C16 C17 C22 C24 -55.6(2) . . . . ?
C16 C17 C22 C25 -174.94(17) . . . . ?
C17 C16 C21 C1 178.53(16) . . . . ?
C17 C16 C21 C20 1.8(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C17 C18 C19 C26 -178.2(5) . . . . ?
C17 C18 C19 C126 -172.1(5) . . . . ?
C18 C17 C22 C23 -116.7(2) . . . . ?
C18 C17 C22 C24 123.2(2) . . . . ?
C18 C17 C22 C25 3.9(3) . . . . ?
C18 C19 C20 C21 -2.9(3) . . . . ?
C18 C19 C26 C27 -159.7(6) . . . . ?
C18 C19 C26 C28 82.4(9) . . . . ?
C18 C19 C26 C29 -37.2(9) . . . . ?
C18 C19 C126 C127 -142.8(6) . . . . ?
C18 C19 C126 C128 99.3(8) . . . . ?
C18 C19 C126 C129 -21.4(9) . . . . ?
C19 C20 C21 C1 -174.60(17) . . . . ?
C19 C20 C21 C16 1.8(3) . . . . ?
C20 C19 C26 C27 21.7(10) . . . . ?
C20 C19 C26 C28 -96.3(8) . . . . ?
C20 C19 C26 C29 144.1(6) . . . . ?
C20 C19 C126 C127 45.2(9) . . . . ?
C20 C19 C126 C128 -72.7(8) . . . . ?
C20 C19 C126 C129 166.6(5) . . . . ?
C21 C1 C7 C2 -83.23(19) . . . . ?
C21 C1 C7 C6 99.1(2) . . . . ?
C21 C1 C7 Na1 -167.34(12) . . . . ?
C21 C1 C35 C30 113.13(17) . . . . ?
C21 C1 C35 C34 -62.7(2) . . . . ?
C21 C16 C17 C18 -4.0(3) . . . . ?
C21 C16 C17 C22 174.86(17) . . . . ?
C22 C17 C18 C19 -175.92(18) . . . . ?
C26 C19 C20 C21 175.8(5) . . . . ?
C126 C19 C20 C21 169.1(5) . . . . ?
C30 C31 C32 C33 -0.6(3) . . . . ?
C30 C31 C36 C37 68.0(2) . . . . ?
C30 C31 C36 C38 -52.1(2) . . . . ?
C30 C31 C36 C39 -172.26(18) . . . . ?
C31 C30 C35 C1 178.52(16) . . . . ?
C31 C30 C35 C34 -5.4(3) . . . . ?
C31 C32 C33 C34 -2.6(3) . . . . ?
C31 C32 C33 C40 179.3(4) . . . . ?
C31 C32 C33 C140 176.8(9) . . . . ?
C32 C31 C36 C37 -109.2(2) . . . . ?
C32 C31 C36 C38 130.73(19) . . . . ?
C32 C31 C36 C39 10.6(3) . . . . ?
C32 C33 C34 C35 1.9(3) . . . . ?
C32 C33 C40 C41 -48.3(8) . . . . ?
C32 C33 C40 C42 71.5(7) . . . . ?
C32 C33 C40 C43 -166.8(6) . . . . ?
C32 C33 C140 C141 -63.3(14) . . . . ?
C32 C33 C140 C142 57.9(14) . . . . ?
C32 C33 C140 C143 177.6(10) . . . . ?
C33 C34 C35 C1 177.64(17) . . . . ?
C33 C34 C35 C30 2.0(3) . . . . ?
C34 C33 C40 C41 133.8(7) . . . . ?
C34 C33 C40 C42 -106.5(7) . . . . ?
C34 C33 C40 C43 15.3(9) . . . . ?
C34 C33 C140 C141 116.1(11) . . . . ?
C34 C33 C140 C142 -122.7(11) . . . . ?
C34 C33 C140 C143 -3.0(17) . . . . ?
C35 C1 C7 C2 144.92(16) . . . . ?
C35 C1 C7 C6 -32.8(3) . . . . ?
C35 C1 C7 Na1 60.82(16) . . . . ?
C35 C1 C21 C16 -103.26(18) . . . . ?
C35 C1 C21 C20 73.3(2) . . . . ?
C35 C30 C31 C32 4.7(3) . . . . ?
C35 C30 C31 C36 -172.67(17) . . . . ?
C36 C31 C32 C33 176.68(18) . . . . ?
C40 C33 C34 C35 179.9(4) . . . . ?
C140 C33 C34 C35 -177.5(9) . . . . ?
O4 C44 C45 C46 -67.9(3) . . . . ?
C44 C45 C46 C47 64.4(3) . . . . ?
C45 C46 C47 Ti1 -43.0(3) . . . . ?
Na1 C2 C3 C4 -69.56(16) . . . . ?
Na1 C2 C3 C8 109.38(17) . . . . ?
Na1 C2 C7 C1 -100.59(14) . . . . ?
Na1 C2 C7 C6 77.30(15) . . . . ?
Na1 C3 C4 C5 -58.50(19) . . . . ?
Na1 C3 C8 C9 16.8(2) . . . . ?
Na1 C3 C8 C10 -102.89(18) . . . . ?
Na1 C3 C8 C11 137.23(14) . . . . ?
Na1 C6 C7 C1 103.44(17) . . . . ?
Na1 C6 C7 C2 -74.16(15) . . . . ?
Na1 O4 C44 C45 -163.99(14) . . . . ?
Na1 O5 C49 C50 33.7(2) . . . . ?
C48 O5 C49 C50 -174.4(2) . . . . ?
O5 C49 C50 O6 -53.9(3) . . . . ?
C49 C50 O6 Na1 47.8(2) . . . . ?
C49 C50 O6 C51 -166.3(2) . . . . ?
Na2 O2 C16 C17 -92.11(17) . . . . ?
Na2 O2 C16 C21 87.68(16) . . . . ?
Na2 O3 C30 C31 90.54(17) . . . . ?
Na2 O3 C30 C35 -87.98(16) . . . . ?
Na2 C16 C17 C18 125.71(15) . . . . ?
Na2 C16 C17 C22 -55.38(19) . . . . ?
Na2 C16 C21 C1 46.03(17) . . . . ?
Na2 C16 C21 C20 -130.69(15) . . . . ?
Na2 C30 C31 C32 -117.81(16) . . . . ?
Na2 C30 C31 C36 64.86(19) . . . . ?
Na2 C30 C35 C1 -56.77(16) . . . . ?
Na2 C30 C35 C34 119.33(15) . . . . ?
Na2 O7 C53 C54 -39.5(2) . . . . ?
C52 O7 C53 C54 174.93(19) . . . . ?
O7 C53 C54 O8 58.8(2) . . . . ?
C53 C54 O8 Na2 -48.8(2) . . . . ?
C53 C54 O8 C55 175.11(18) . . . . ?
# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.150 0.250 243 44 ' '
2 0.500 -0.150 0.750 243 44 ' '
3 0.000 0.192 0.250 12 0 ' '
4 0.000 0.350 0.750 243 44 ' '
5 0.500 0.308 0.750 12 0 ' '
6 0.000 0.650 0.250 243 44 ' '
7 0.500 0.692 0.250 12 0 ' '
8 0.000 0.808 0.750 12 0 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 0.960
4 0 0 1.921
6 0 0 2.882
1 1 0 1.367
3 1 0 1.927
1 3 0 3.872
3 3 0 4.104
0 4 0 5.126
2 4 0 5.216
2 6 0 7.763
-3 1 1 2.179
-1 1 1 1.761
1 1 1 1.816
3 1 1 2.312
-8 2 1 4.679
-4 2 1 3.345
-2 2 1 2.935
0 2 1 2.809
2 2 1 3.002
-5 3 1 4.625
-3 3 1 4.229
-1 3 1 4.029
3 3 1 4.299
-2 4 1 5.324
2 4 1 5.361
-3 5 1 6.653
-1 5 1 6.527
-6 0 2 3.528
-4 0 2 2.868
-2 0 2 2.419
0 0 2 2.307
6 0 2 3.851
10 0 2 5.519
-5 1 2 3.427
-3 1 2 2.906
-1 1 2 2.645
3 1 2 3.105
-6 2 2 4.361
-3 3 2 4.647
-1 3 2 4.487
1 3 2 4.532
3 3 2 4.773
9 3 2 6.379
2 6 2 8.127
-5 1 3 4.233
-3 1 3 3.849
-1 1 3 3.683
3 1 3 4.075
-4 2 3 4.590
-2 2 3 4.346
0 2 3 4.308
2 2 3 4.481
2 4 3 6.313
-4 0 4 4.842
-2 0 4 4.633
0 0 4 4.619
2 0 4 4.801
8 0 4 6.275
-3 1 4 4.885
-1 1 4 4.776
-6 2 4 5.820
-3 3 4 6.087
-1 3 4 5.999
3 3 4 6.281
-4 4 4 7.060
-2 4 4 6.918
2 4 4 7.032
-3 1 5 5.968
1 1 5 5.979
3 1 5 6.214
0 2 5 6.322
-10 0 6 8.089
-4 0 6 7.032
1 3 6 7.992
8 4 6 9.722
-4 2 7 8.555
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL O3CTi_Na2CC 2/cn2      R = 0.07
CELL   42.5729   15.9089   17.7244     90.00     95.14     90.00
SPGR C2/c
# Solvent Accessible Volume =      1023
# Electrons Found in S.A.V. =       174
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.548 0.133 0.282 !       2.82 eA-3
C102 0.485 0.158 0.262 !       2.56 eA-3
C103 0.568 0.178 0.233 !       2.09 eA-3
C104 0.500 0.141 0.254 !       1.92 eA-3
C105 0.500 0.094 0.257 !       1.87 eA-3
Q106 0.411 0.266 0.483 !       0.62 eA-3
;

_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 1.231
_oxdiff_exptl_absorpt_empirical_full_min 0.823
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_o3ctithf2_2kc10h8
_database_code_depnum_ccdc_archive 'CCDC 1829605'
_audit_update_record             
;
2018-03-14 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_audit_creation_date             2017-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H176 K4 O11 Ti2'
_chemical_formula_sum            'C126 H176 K4 O11 Ti2'
_chemical_formula_weight         2118.91
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.002(5)
_cell_length_b                   22.0576(10)
_cell_length_c                   39.098(8)
_cell_angle_alpha                90
_cell_angle_beta                 142.63(4)
_cell_angle_gamma                90
_cell_volume                     12041(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12791
_cell_measurement_temperature    123
_cell_measurement_theta_max      24.7340
_cell_measurement_theta_min      2.0470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            126428
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.009
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 120.00   1.00   16.00    --   29.80  54.00   0.00  180
  2  ω    -60.00 120.00   1.00   16.00    --   29.80  54.00 120.00  180
  3  ω    -60.00 120.00   1.00   16.00    --   29.80  54.00 240.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  ?
_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      -0.0058013000
_diffrn_orient_matrix_UB_12      -0.0299442000
_diffrn_orient_matrix_UB_13      -0.0089774000
_diffrn_orient_matrix_UB_21      0.0167496000
_diffrn_orient_matrix_UB_22      0.0094132000
_diffrn_orient_matrix_UB_23      -0.0084564000
_diffrn_orient_matrix_UB_31      0.0476194000
_diffrn_orient_matrix_UB_32      -0.0069661000
_diffrn_orient_matrix_UB_33      0.0272175000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15930
_reflns_number_total             27617
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1465
_refine_ls_number_reflns         27617
_refine_ls_number_restraints     2044
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.042
_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)+(0.0394P)²+14.0427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1523
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C26 \\sim C19-C526
 with sigma of 0.02
 O9-K2 \\sim O509-K2
 with sigma of 0.02
 K2-C118 \\sim K2-C618
 with sigma of 0.02
3. Rigid bond restraints
 Ti1, O1, O2, O3, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14,
 C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29,
 C526, C527, C528, C529, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40,
 C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52, C53, Ti2, O4, O5,
 O6, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64, C65, C66, C67, C68,
 C69, C70, C71, C72, C73, C74, C75, C76, C77, C78, C79, C80, C81, C82, C579,
 C580, C581, C582, C83, C84, C85, C86, C87, C88, C89, C90, C91, C92, C93, C94,
 C95, C96, C97, C98, C99, C100, C101, C102, C103, C104, C105, C106, K1, O7,
 C107, C108, C109, C110, O8, C111, C112, C113, C114, K2, O9, C115, C116, C117,
 C118, O509, C615, C616, C617, C618, K3, O10, C119, C120, C121, C122, O11, C123,
  C124, C125, C126, K4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Ti1 \\sim O1 \\sim O2 \\sim O3 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5
\\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13
\\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21
\\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29
\\sim C526 \\sim C527 \\sim C528 \\sim C529 \\sim C30 \\sim C31 \\sim C32 \\sim
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim Ti2 \\sim O4 \\sim O5 \\sim
O6 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C579 \\sim C580
\\sim C581 \\sim C582 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim
C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim
C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103
\\sim C104 \\sim C105 \\sim C106 \\sim K1 \\sim O7 \\sim C107 \\sim C108 \\sim
C109 \\sim C110 \\sim O8 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim K2
\\sim O9 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim O509 \\sim C615
\\sim C616 \\sim C617 \\sim C618 \\sim K3 \\sim O10 \\sim C119 \\sim C120 \\sim
C121 \\sim C122 \\sim O11 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim K4:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(C105) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Same fragment restrains
{C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as
{C26, C27, C28, C29}
{C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as
{C526, C527, C528, C529}
{C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as
{C79, C80, C81, C82}
{C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as
{C579, C580, C581, C582}
{C122, C121, C120, C119, O10} sigma for 1-2: 0.01, 1-3: 0.01
as
{O9, C115, C116, C117, C118}
{O10, C119, C120, C121, C122} sigma for 1-2: 0.02, 1-3: 0.04
as
{O509, C615, C616, C617, C618}
6. Others
 Sof(C526)=Sof(C527)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C528)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=Sof(C529)=Sof(H52G)=Sof(H52H)=Sof(H52I)=1-FVAR(1)
 Sof(C26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C579)=Sof(C580)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C581)=Sof(H58D)=
 Sof(H58E)=Sof(H58F)=Sof(C582)=Sof(H58G)=Sof(H58H)=Sof(H58I)=1-FVAR(2)
 Sof(C79)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C81)=Sof(H81A)=Sof(H81B)=
 Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(2)
 Sof(O509)=Sof(C615)=Sof(H61A)=Sof(H61B)=Sof(C616)=Sof(H61C)=Sof(H61D)=
 Sof(C617)=Sof(H61E)=Sof(H61F)=Sof(C618)=Sof(H61G)=Sof(H61H)=1-FVAR(3)
 Sof(O9)=Sof(C115)=Sof(H11N)=Sof(H11O)=Sof(C116)=Sof(H11P)=Sof(H11Q)=Sof(C117)=
 Sof(H11R)=Sof(H11S)=Sof(C118)=Sof(H11T)=Sof(H11U)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C107(H10D,H10E), C108(H10F,H10G), C109(H10H,H10I), C110(H11D,H11E), C111(H11F,
 H11G), C112(H11H,H11I), C113(H11J,H11K), C114(H11L,H11M), C115(H11N,H11O),
 C116(H11P,H11Q), C117(H11R,H11S), C118(H11T,H11U), C615(H61A,H61B), C616(H61C,
 H61D), C617(H61E,H61F), C618(H61G,H61H), C119(H11V,H11W), C120(H12A,H12B),
 C121(H12C,H12D), C122(H12E,H12F), C123(H12G,H12H), C124(H12I,H12J), C125(H12K,
 H12L), C126(H12M,H12N)
7.b Me refined with riding coordinates:
 C27(H27A,H27B,H27C)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C18(H18), C20(H20), C32(H32), C34(H34), C46(H46), C47(H47),
 C49(H49), C50(H50), C51(H51), C52(H52), C57(H57), C59(H59), C71(H71), C73(H73),
  C85(H85), C87(H87), C99(H99), C100(H100), C102(H102), C103(H103), C104(H104),
 C105(H105)
7.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C527(H52A,H52B,H52C), C528(H52D,H52E,H52F), C529(H52G,H52H,H52I), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C580(H58A,H58B,
 H58C), C581(H58D,H58E,H58F), C582(H58G,H58H,H58I), C90(H90A,H90B,H90C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.53473(4) 0.73198(3) 0.71592(2) 0.02010(13) Uani 1 1 d . U . . .
O1 O 0.62237(15) 0.76763(10) 0.72476(9) 0.0258(5) Uani 1 1 d . U . . .
O2 O 0.46604(15) 0.74774(10) 0.72559(9) 0.0248(5) Uani 1 1 d . U . . .
O3 O 0.59041(15) 0.64836(9) 0.74964(9) 0.0240(5) Uani 1 1 d . U . . .
C1 C 0.6539(2) 0.75840(14) 0.80656(12) 0.0182(6) Uani 1 1 d . U . . .
C2 C 0.6994(2) 0.79995(14) 0.77135(13) 0.0215(7) Uani 1 1 d . U . . .
C3 C 0.7579(2) 0.83073(14) 0.77520(13) 0.0207(7) Uani 1 1 d . U . . .
C4 C 0.8325(2) 0.86498(14) 0.82363(13) 0.0229(7) Uani 1 1 d . U . . .
H4 H 0.8738 0.8857 0.8275 0.028 Uiso 1 1 calc R . . . .
C5 C 0.8500(2) 0.87050(14) 0.86698(13) 0.0225(7) Uani 1 1 d . U . . .
C6 C 0.7914(2) 0.83762(14) 0.86156(13) 0.0220(7) Uani 1 1 d . U . . .
H6 H 0.8030 0.8400 0.8909 0.026 Uiso 1 1 calc R . . . .
C7 C 0.7163(2) 0.80133(14) 0.81489(12) 0.0193(6) Uani 1 1 d . U . . .
C8 C 0.7394(2) 0.82581(15) 0.72777(13) 0.0234(7) Uani 1 1 d . U . . .
C9 C 0.7419(2) 0.75913(15) 0.71801(14) 0.0288(8) Uani 1 1 d . U . . .
H9A H 0.6958 0.7360 0.7100 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.8064 0.7428 0.7518 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.7253 0.7560 0.6859 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.6422(2) 0.85351(16) 0.67342(14) 0.0312(8) Uani 1 1 d . U . . .
H10A H 0.5920 0.8338 0.6635 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.6291 0.8475 0.6429 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.6431 0.8970 0.6790 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.8153(3) 0.86002(16) 0.74238(14) 0.0310(8) Uani 1 1 d . U . . .
H11A H 0.8009 0.8561 0.7112 0.047 Uiso 1 1 calc GR . . . .
H11B H 0.8787 0.8428 0.7767 0.047 Uiso 1 1 calc GR . . . .
H11C H 0.8149 0.9030 0.7486 0.047 Uiso 1 1 calc GR . . . .
C12 C 0.9318(3) 0.91136(15) 0.91760(14) 0.0293(8) Uani 1 1 d . U . . .
C13 C 0.9145(3) 0.97641(17) 0.89727(17) 0.0484(11) Uani 1 1 d . U . . .
H13A H 0.9119 0.9771 0.8710 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.9669 1.0025 0.9297 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.8537 0.9913 0.8781 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.9406(3) 0.91215(17) 0.96075(15) 0.0391(9) Uani 1 1 d . U . . .
H14A H 0.8809 0.9273 0.9428 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.9937 0.9387 0.9923 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.9529 0.8710 0.9748 0.059 Uiso 1 1 calc GR . . . .
C15 C 1.0274(3) 0.8884(2) 0.94769(16) 0.0460(10) Uani 1 1 d . U . . .
H15A H 1.0422 0.8486 0.9644 0.069 Uiso 1 1 calc GR . . . .
H15B H 1.0785 0.9171 0.9775 0.069 Uiso 1 1 calc GR . . . .
H15C H 1.0224 0.8850 0.9204 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.5084(2) 0.77493(14) 0.77282(13) 0.0234(7) Uani 1 1 d . U . . .
C17 C 0.4549(3) 0.79556(16) 0.77594(15) 0.0315(8) Uani 1 1 d . U . . .
C18 C 0.5056(3) 0.82153(16) 0.82644(17) 0.0364(8) Uani 1 1 d . U . . .
H18 H 0.4708 0.8357 0.8294 0.044 Uiso 1 1 calc R . . . .
C19 C 0.6054(3) 0.82789(16) 0.87321(16) 0.0361(8) Uani 1 1 d D U . . .
C20 C 0.6548(3) 0.80785(15) 0.86791(14) 0.0288(8) Uani 1 1 d . U . . .
H20 H 0.7226 0.8116 0.8992 0.035 Uiso 1 1 calc R . . . .
C21 C 0.6087(2) 0.78214(14) 0.81798(13) 0.0220(7) Uani 1 1 d . U . . .
C22 C 0.3447(3) 0.79195(18) 0.72525(17) 0.0392(9) Uani 1 1 d . U . . .
C23 C 0.3107(3) 0.72636(18) 0.70401(18) 0.0464(10) Uani 1 1 d . U . . .
H23A H 0.3270 0.7132 0.6884 0.070 Uiso 1 1 calc GR . . . .
H23B H 0.2412 0.7242 0.6747 0.070 Uiso 1 1 calc GR . . . .
H23C H 0.3423 0.6998 0.7354 0.070 Uiso 1 1 calc GR . . . .
C24 C 0.3051(3) 0.83276(18) 0.67832(17) 0.0471(10) Uani 1 1 d . U . . .
H24A H 0.3253 0.8747 0.6918 0.071 Uiso 1 1 calc GR . . . .
H24B H 0.2350 0.8306 0.6455 0.071 Uiso 1 1 calc GR . . . .
H24C H 0.3297 0.8190 0.6677 0.071 Uiso 1 1 calc GR . . . .
C25 C 0.3027(3) 0.8138(2) 0.7398(2) 0.0574(12) Uani 1 1 d . U . . .
H25A H 0.3280 0.7888 0.7703 0.086 Uiso 1 1 calc GR . . . .
H25B H 0.2327 0.8102 0.7065 0.086 Uiso 1 1 calc GR . . . .
H25C H 0.3204 0.8562 0.7519 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.6805(11) 0.8442(7) 0.9384(6) 0.047(3) Uani 0.266(5) 1 d D U P A 1
C27 C 0.6270(12) 0.8765(8) 0.9421(7) 0.057(3) Uani 0.266(5) 1 d D U P A 1
H27A H 0.5918 0.9111 0.9162 0.086 Uiso 0.266(5) 1 calc R . P A 1
H27B H 0.5819 0.8483 0.9317 0.086 Uiso 0.266(5) 1 calc R . P A 1
H27C H 0.6729 0.8908 0.9807 0.086 Uiso 0.266(5) 1 calc R . P A 1
C28 C 0.7620(15) 0.8889(9) 0.9661(10) 0.048(4) Uani 0.266(5) 1 d D U P A 1
H28A H 0.7969 0.9017 1.0029 0.072 Uiso 0.266(5) 1 calc GR . P A 1
H28B H 0.7341 0.9244 0.9418 0.072 Uiso 0.266(5) 1 calc GR . P A 1
H28C H 0.8062 0.8686 0.9710 0.072 Uiso 0.266(5) 1 calc GR . P A 1
C29 C 0.7335(13) 0.7906(7) 0.9804(6) 0.062(4) Uani 0.266(5) 1 d D U P A 1
H29A H 0.7733 0.7698 0.9820 0.093 Uiso 0.266(5) 1 calc GR . P A 1
H29B H 0.6866 0.7621 0.9678 0.093 Uiso 0.266(5) 1 calc GR . P A 1
H29C H 0.7742 0.8059 1.0179 0.093 Uiso 0.266(5) 1 calc GR . P A 1
C526 C 0.6485(4) 0.8576(3) 0.9253(2) 0.0415(14) Uani 0.734(5) 1 d D U P A 2
C527 C 0.6028(4) 0.9183(3) 0.9122(3) 0.0545(17) Uani 0.734(5) 1 d D U P A 2
H52A H 0.6347 0.9362 0.9471 0.082 Uiso 0.734(5) 1 calc GR . P A 2
H52B H 0.5347 0.9123 0.8855 0.082 Uiso 0.734(5) 1 calc GR . P A 2
H52C H 0.6094 0.9455 0.8956 0.082 Uiso 0.734(5) 1 calc GR . P A 2
C528 C 0.7555(5) 0.8654(4) 0.9702(4) 0.060(2) Uani 0.734(5) 1 d D U P A 2
H52D H 0.7857 0.8255 0.9820 0.090 Uiso 0.734(5) 1 calc GR . P A 2
H52E H 0.7829 0.8866 1.0027 0.090 Uiso 0.734(5) 1 calc GR . P A 2
H52F H 0.7671 0.8892 0.9548 0.090 Uiso 0.734(5) 1 calc GR . P A 2
C529 C 0.6319(5) 0.8148(3) 0.9478(2) 0.0607(17) Uani 0.734(5) 1 d D U P A 2
H52G H 0.6604 0.7752 0.9561 0.091 Uiso 0.734(5) 1 calc GR . P A 2
H52H H 0.5629 0.8100 0.9193 0.091 Uiso 0.734(5) 1 calc GR . P A 2
H52I H 0.6616 0.8318 0.9823 0.091 Uiso 0.734(5) 1 calc GR . P A 2
C30 C 0.6779(2) 0.64739(14) 0.80519(13) 0.0227(7) Uani 1 1 d . U . . .
C31 C 0.7383(2) 0.59620(14) 0.83099(14) 0.0249(7) Uani 1 1 d . U . . .
C32 C 0.8249(2) 0.59725(15) 0.88969(14) 0.0280(8) Uani 1 1 d . U . . .
H32 H 0.8652 0.5626 0.9074 0.034 Uiso 1 1 calc R . . . .
C33 C 0.8548(2) 0.64625(16) 0.92334(14) 0.0265(7) Uani 1 1 d . U . . .
C34 C 0.7963(2) 0.69736(15) 0.89591(13) 0.0249(7) Uani 1 1 d . U . . .
H34 H 0.8157 0.7318 0.9178 0.030 Uiso 1 1 calc R . . . .
C35 C 0.7103(2) 0.70004(14) 0.83767(13) 0.0213(7) Uani 1 1 d . U . . .
C36 C 0.7106(3) 0.54159(16) 0.79558(15) 0.0315(8) Uani 1 1 d . U . . .
C37 C 0.6978(3) 0.56339(17) 0.75239(17) 0.0418(9) Uani 1 1 d . U . . .
H37A H 0.6500 0.5959 0.7294 0.063 Uiso 1 1 calc GR . . . .
H37B H 0.6761 0.5295 0.7280 0.063 Uiso 1 1 calc GR . . . .
H37C H 0.7591 0.5786 0.7723 0.063 Uiso 1 1 calc GR . . . .
C38 C 0.6173(3) 0.51277(16) 0.76457(16) 0.0368(9) Uani 1 1 d . U . . .
H38A H 0.6244 0.5008 0.7919 0.055 Uiso 1 1 calc GR . . . .
H38B H 0.6028 0.4769 0.7439 0.055 Uiso 1 1 calc GR . . . .
H38C H 0.5649 0.5421 0.7380 0.055 Uiso 1 1 calc GR . . . .
C39 C 0.7877(3) 0.49212(17) 0.83181(17) 0.0448(10) Uani 1 1 d . U . . .
H39A H 0.8489 0.5094 0.8529 0.067 Uiso 1 1 calc GR . . . .
H39B H 0.7690 0.4594 0.8074 0.067 Uiso 1 1 calc GR . . . .
H39C H 0.7946 0.4759 0.8582 0.067 Uiso 1 1 calc GR . . . .
C40 C 0.9493(3) 0.64693(18) 0.98797(14) 0.0349(8) Uani 1 1 d . U . . .
C41 C 0.9272(3) 0.6584(2) 1.01555(15) 0.0457(10) Uani 1 1 d . U . . .
H41A H 0.8847 0.6265 1.0042 0.069 Uiso 1 1 calc GR . . . .
H41B H 0.8959 0.6979 1.0034 0.069 Uiso 1 1 calc GR . . . .
H41C H 0.9870 0.6582 1.0566 0.069 Uiso 1 1 calc GR . . . .
C42 C 1.0131(3) 0.6984(2) 1.00483(16) 0.0547(12) Uani 1 1 d . U . . .
H42A H 1.0720 0.6999 1.0460 0.082 Uiso 1 1 calc GR . . . .
H42B H 0.9789 0.7370 0.9910 0.082 Uiso 1 1 calc GR . . . .
H42C H 1.0292 0.6913 0.9883 0.082 Uiso 1 1 calc GR . . . .
C43 C 1.0037(3) 0.5874(2) 1.01064(17) 0.0591(13) Uani 1 1 d . U . . .
H43A H 0.9634 0.5543 1.0003 0.089 Uiso 1 1 calc GR . . . .
H43B H 1.0623 0.5897 1.0518 0.089 Uiso 1 1 calc GR . . . .
H43C H 1.0203 0.5799 0.9944 0.089 Uiso 1 1 calc GR . . . .
C44 C 0.4332(3) 0.68455(17) 0.63294(14) 0.0332(8) Uani 1 1 d . U . . .
H44 H 0.475(2) 0.6711(14) 0.6370(12) 0.016(9) Uiso 1 1 d . . . . .
C45 C 0.4149(2) 0.74967(16) 0.62441(13) 0.0280(8) Uani 1 1 d . U . . .
H45 H 0.445(2) 0.7755(15) 0.6212(13) 0.029(9) Uiso 1 1 d . . . . .
C46 C 0.3279(2) 0.76881(17) 0.59934(13) 0.0335(8) Uani 1 1 d . U . . .
H46 H 0.3109 0.8104 0.5899 0.040 Uiso 1 1 calc R . . . .
C47 C 0.2686(3) 0.7309(2) 0.58831(15) 0.0436(10) Uani 1 1 d . U . . .
H47 H 0.2132 0.7471 0.5731 0.052 Uiso 1 1 calc R . . . .
C48 C 0.2863(3) 0.6673(2) 0.59866(15) 0.0454(10) Uani 1 1 d . U . . .
C49 C 0.2286(3) 0.6282(2) 0.59078(17) 0.0652(13) Uani 1 1 d . U . . .
H49 H 0.1777 0.6448 0.5801 0.078 Uiso 1 1 calc R . . . .
C50 C 0.2426(4) 0.5674(3) 0.59784(19) 0.0760(16) Uani 1 1 d . U . . .
H50 H 0.2041 0.5422 0.5940 0.091 Uiso 1 1 calc R . . . .
C51 C 0.3125(4) 0.5426(2) 0.61054(18) 0.0682(14) Uani 1 1 d . U . . .
H51 H 0.3191 0.4998 0.6127 0.082 Uiso 1 1 calc R . . . .
C52 C 0.3760(4) 0.5797(2) 0.62066(16) 0.0604(12) Uani 1 1 d . U . . .
H52 H 0.4249 0.5618 0.6299 0.073 Uiso 1 1 calc R . . . .
C53 C 0.3653(3) 0.64345(17) 0.61672(14) 0.0419(10) Uani 1 1 d . U . . .
Ti2 Ti 0.09262(4) 0.77696(2) 0.35818(2) 0.01803(13) Uani 1 1 d . U . . .
O4 O 0.19781(15) 0.83029(9) 0.41875(8) 0.0200(5) Uani 1 1 d . U . . .
O5 O 0.14834(16) 0.69421(9) 0.39527(9) 0.0233(5) Uani 1 1 d . U . . .
O6 O -0.00191(15) 0.76171(9) 0.27827(8) 0.0212(5) Uani 1 1 d . U . . .
C54 C 0.1849(2) 0.76488(13) 0.35556(12) 0.0185(6) Uani 1 1 d . U . . .
C55 C 0.2740(2) 0.83768(13) 0.43309(13) 0.0183(6) Uani 1 1 d . U . . .
C56 C 0.2739(2) 0.80256(13) 0.40277(13) 0.0194(6) Uani 1 1 d . U . . .
C57 C 0.3524(2) 0.80652(14) 0.41791(13) 0.0239(7) Uani 1 1 d . U . . .
H57 H 0.3541 0.7816 0.3989 0.029 Uiso 1 1 calc R . . . .
C58 C 0.4293(2) 0.84565(15) 0.46000(14) 0.0273(7) Uani 1 1 d . U . . .
C59 C 0.4249(2) 0.88058(14) 0.48769(14) 0.0248(7) Uani 1 1 d . U . . .
H59 H 0.4765 0.9074 0.5165 0.030 Uiso 1 1 calc R . . . .
C60 C 0.3489(2) 0.87834(13) 0.47542(13) 0.0199(7) Uani 1 1 d . U . . .
C61 C 0.3463(2) 0.92051(14) 0.50555(13) 0.0229(7) Uani 1 1 d . U . . .
C62 C 0.3376(2) 0.88405(15) 0.53472(14) 0.0282(8) Uani 1 1 d . U . . .
H62A H 0.2772 0.8614 0.5064 0.042 Uiso 1 1 calc GR . . . .
H62B H 0.3387 0.9118 0.5548 0.042 Uiso 1 1 calc GR . . . .
H62C H 0.3914 0.8556 0.5616 0.042 Uiso 1 1 calc GR . . . .
C63 C 0.2598(2) 0.96344(14) 0.46231(14) 0.0266(7) Uani 1 1 d . U . . .
H63A H 0.2652 0.9876 0.4439 0.040 Uiso 1 1 calc GR . . . .
H63B H 0.2585 0.9905 0.4816 0.040 Uiso 1 1 calc GR . . . .
H63C H 0.2006 0.9396 0.4339 0.040 Uiso 1 1 calc GR . . . .
C64 C 0.4364(2) 0.95975(15) 0.55042(14) 0.0288(8) Uani 1 1 d . U . . .
H64A H 0.4927 0.9336 0.5792 0.043 Uiso 1 1 calc GR . . . .
H64B H 0.4313 0.9863 0.5681 0.043 Uiso 1 1 calc GR . . . .
H64C H 0.4429 0.9845 0.5328 0.043 Uiso 1 1 calc GR . . . .
C65 C 0.5117(3) 0.85088(17) 0.47261(16) 0.0353(8) Uani 1 1 d . U . . .
C66 C 0.5934(3) 0.8906(2) 0.52395(17) 0.0466(10) Uani 1 1 d . U . . .
H66A H 0.5695 0.9317 0.5169 0.070 Uiso 1 1 calc GR . . . .
H66B H 0.6447 0.8919 0.5309 0.070 Uiso 1 1 calc GR . . . .
H66C H 0.6182 0.8736 0.5570 0.070 Uiso 1 1 calc GR . . . .
C67 C 0.5536(3) 0.7884(2) 0.4842(2) 0.0564(12) Uani 1 1 d . U . . .
H67A H 0.5775 0.7699 0.5165 0.085 Uiso 1 1 calc GR . . . .
H67B H 0.6064 0.7928 0.4926 0.085 Uiso 1 1 calc GR . . . .
H67C H 0.5038 0.7626 0.4510 0.085 Uiso 1 1 calc GR . . . .
C68 C 0.4719(3) 0.8793(2) 0.42111(17) 0.0489(11) Uani 1 1 d . U . . .
H68A H 0.4241 0.8521 0.3887 0.073 Uiso 1 1 calc GR . . . .
H68B H 0.5242 0.8857 0.4293 0.073 Uiso 1 1 calc GR . . . .
H68C H 0.4418 0.9183 0.4125 0.073 Uiso 1 1 calc GR . . . .
C69 C 0.1855(2) 0.66420(14) 0.38547(13) 0.0212(7) Uani 1 1 d . U . . .
C70 C 0.2041(2) 0.69700(14) 0.36374(13) 0.0201(6) Uani 1 1 d . U . . .
C71 C 0.2354(2) 0.66627(14) 0.34933(13) 0.0232(7) Uani 1 1 d . U . . .
H71 H 0.2472 0.6886 0.3345 0.028 Uiso 1 1 calc R . . . .
C72 C 0.2501(3) 0.60356(15) 0.35600(14) 0.0273(7) Uani 1 1 d . U . . .
C73 C 0.2311(2) 0.57263(15) 0.37764(14) 0.0277(7) Uani 1 1 d . U . . .
H73 H 0.2411 0.5300 0.3826 0.033 Uiso 1 1 calc R . . . .
C74 C 0.1984(2) 0.60017(14) 0.39240(13) 0.0232(7) Uani 1 1 d . U . . .
C75 C 0.1724(2) 0.56298(14) 0.41202(14) 0.0256(7) Uani 1 1 d . U . . .
C76 C 0.0649(2) 0.56716(16) 0.36831(14) 0.0315(8) Uani 1 1 d . U . . .
H76A H 0.0469 0.6097 0.3634 0.047 Uiso 1 1 calc GR . . . .
H76B H 0.0486 0.5437 0.3812 0.047 Uiso 1 1 calc GR . . . .
H76C H 0.0301 0.5508 0.3323 0.047 Uiso 1 1 calc GR . . . .
C77 C 0.2259(3) 0.58598(16) 0.46902(14) 0.0334(8) Uani 1 1 d . U . . .
H77A H 0.2945 0.5890 0.4961 0.050 Uiso 1 1 calc GR . . . .
H77B H 0.2159 0.5575 0.4833 0.050 Uiso 1 1 calc GR . . . .
H77C H 0.2012 0.6260 0.4639 0.050 Uiso 1 1 calc GR . . . .
C78 C 0.1976(3) 0.49538(15) 0.41936(16) 0.0371(9) Uani 1 1 d . U . . .
H78A H 0.1616 0.4787 0.3832 0.056 Uiso 1 1 calc GR . . . .
H78B H 0.1808 0.4732 0.4324 0.056 Uiso 1 1 calc GR . . . .
H78C H 0.2664 0.4912 0.4472 0.056 Uiso 1 1 calc GR . . . .
C79 C 0.2904(7) 0.5701(5) 0.3444(4) 0.0374(18) Uani 0.618(5) 1 d D U P B 1
C80 C 0.3883(5) 0.5423(3) 0.3984(3) 0.0578(18) Uani 0.618(5) 1 d D U P B 1
H80A H 0.4321 0.5743 0.4266 0.087 Uiso 0.618(5) 1 calc GR . P B 1
H80B H 0.4143 0.5230 0.3900 0.087 Uiso 0.618(5) 1 calc GR . P B 1
H80C H 0.3811 0.5119 0.4132 0.087 Uiso 0.618(5) 1 calc GR . P B 1
C81 C 0.3061(5) 0.6113(3) 0.3206(3) 0.0412(14) Uani 0.618(5) 1 d D U P B 1
H81A H 0.2450 0.6297 0.2853 0.062 Uiso 0.618(5) 1 calc GR . P B 1
H81B H 0.3313 0.5872 0.3133 0.062 Uiso 0.618(5) 1 calc GR . P B 1
H81C H 0.3520 0.6433 0.3479 0.062 Uiso 0.618(5) 1 calc GR . P B 1
C82 C 0.2202(6) 0.5210(3) 0.3011(3) 0.0534(17) Uani 0.618(5) 1 d D U P B 1
H82A H 0.2120 0.4922 0.3161 0.080 Uiso 0.618(5) 1 calc GR . P B 1
H82B H 0.2449 0.4996 0.2926 0.080 Uiso 0.618(5) 1 calc GR . P B 1
H82C H 0.1582 0.5394 0.2666 0.080 Uiso 0.618(5) 1 calc GR . P B 1
C579 C 0.2828(11) 0.5698(7) 0.3381(6) 0.040(3) Uani 0.382(5) 1 d D U P B 2
C580 C 0.3827(8) 0.5914(6) 0.3769(5) 0.063(3) Uani 0.382(5) 1 d D U P B 2
H58A H 0.4259 0.5797 0.4157 0.095 Uiso 0.382(5) 1 calc GR . P B 2
H58B H 0.3826 0.6356 0.3744 0.095 Uiso 0.382(5) 1 calc GR . P B 2
H58C H 0.4045 0.5729 0.3657 0.095 Uiso 0.382(5) 1 calc GR . P B 2
C581 C 0.2168(8) 0.5857(5) 0.2769(4) 0.046(2) Uani 0.382(5) 1 d D U P B 2
H58D H 0.2392 0.5645 0.2668 0.069 Uiso 0.382(5) 1 calc GR . P B 2
H58E H 0.2183 0.6295 0.2736 0.069 Uiso 0.382(5) 1 calc GR . P B 2
H58F H 0.1512 0.5730 0.2514 0.069 Uiso 0.382(5) 1 calc GR . P B 2
C582 C 0.2805(9) 0.5012(4) 0.3405(5) 0.044(2) Uani 0.382(5) 1 d D U P B 2
H58G H 0.3244 0.4886 0.3792 0.066 Uiso 0.382(5) 1 calc GR . P B 2
H58H H 0.3003 0.4827 0.3281 0.066 Uiso 0.382(5) 1 calc GR . P B 2
H58I H 0.2153 0.4881 0.3156 0.066 Uiso 0.382(5) 1 calc GR . P B 2
C83 C 0.0222(2) 0.78209(13) 0.25758(13) 0.0195(6) Uani 1 1 d . U . . .
C84 C -0.0467(2) 0.80238(14) 0.20171(13) 0.0225(7) Uani 1 1 d . U . . .
C85 C -0.0115(2) 0.82527(14) 0.18717(14) 0.0256(7) Uani 1 1 d . U . . .
H85 H -0.0566 0.8392 0.1497 0.031 Uiso 1 1 calc R . . . .
C86 C 0.0849(2) 0.82890(14) 0.22392(14) 0.0254(7) Uani 1 1 d . U . . .
C87 C 0.1504(2) 0.80814(14) 0.27869(14) 0.0234(7) Uani 1 1 d . U . . .
H87 H 0.2169 0.8099 0.3046 0.028 Uiso 1 1 calc R . . . .
C88 C 0.1215(2) 0.78476(13) 0.29670(13) 0.0191(6) Uani 1 1 d . U . . .
C89 C -0.1540(2) 0.80347(15) 0.16027(13) 0.0255(7) Uani 1 1 d D U . . .
C90 C -0.1884(2) 0.74001(15) 0.15470(14) 0.0299(8) Uani 1 1 d D U . . .
H90A H -0.1754 0.7113 0.1422 0.045 Uiso 1 1 calc GR . . . .
H90B H -0.2574 0.7411 0.1270 0.045 Uiso 1 1 calc GR . . . .
H90C H -0.1544 0.7271 0.1913 0.045 Uiso 1 1 calc GR . . . .
C91 C -0.2163(2) 0.82359(16) 0.10076(13) 0.0324(8) Uani 1 1 d D U . . .
H91A H -0.1975 0.8645 0.1024 0.049 Uiso 1 1 calc GR . . . .
H91B H -0.2838 0.8236 0.0760 0.049 Uiso 1 1 calc GR . . . .
H91C H -0.2072 0.7954 0.0859 0.049 Uiso 1 1 calc GR . . . .
C92 C -0.1713(3) 0.84871(16) 0.18137(15) 0.0352(9) Uani 1 1 d D U . . .
H92A H -0.1333 0.8368 0.2191 0.053 Uiso 1 1 calc GR . . . .
H92B H -0.2394 0.8488 0.1556 0.053 Uiso 1 1 calc GR . . . .
H92C H -0.1522 0.8894 0.1829 0.053 Uiso 1 1 calc GR . . . .
C93 C 0.1162(3) 0.85601(17) 0.20397(16) 0.0352(8) Uani 1 1 d . U . . .
C94 C 0.0770(4) 0.9201(2) 0.1824(2) 0.0638(13) Uani 1 1 d . U . . .
H94A H 0.1011 0.9449 0.2126 0.096 Uiso 1 1 calc GR . . . .
H94B H 0.0068 0.9189 0.1505 0.096 Uiso 1 1 calc GR . . . .
H94C H 0.0976 0.9376 0.1702 0.096 Uiso 1 1 calc GR . . . .
C95 C 0.0758(3) 0.8173(2) 0.15586(19) 0.0591(12) Uani 1 1 d . U . . .
H95A H 0.0059 0.8154 0.1251 0.089 Uiso 1 1 calc GR . . . .
H95B H 0.1023 0.7762 0.1697 0.089 Uiso 1 1 calc GR . . . .
H95C H 0.0934 0.8354 0.1421 0.089 Uiso 1 1 calc GR . . . .
C96 C 0.2251(3) 0.8581(2) 0.25078(18) 0.0515(11) Uani 1 1 d . U . . .
H96A H 0.2412 0.8757 0.2360 0.077 Uiso 1 1 calc GR . . . .
H96B H 0.2511 0.8169 0.2644 0.077 Uiso 1 1 calc GR . . . .
H96C H 0.2528 0.8831 0.2819 0.077 Uiso 1 1 calc GR . . . .
C97 C -0.0136(2) 0.82214(15) 0.34199(14) 0.0227(7) Uani 1 1 d . U . . .
H97 H -0.070(2) 0.8215(14) 0.3028(14) 0.023(9) Uiso 1 1 d . . . . .
C98 C 0.0153(2) 0.76447(15) 0.37105(15) 0.0257(7) Uani 1 1 d . U . . .
H98 H -0.019(3) 0.7256(18) 0.3521(16) 0.050(12) Uiso 1 1 d . . . . .
C99 C 0.0750(2) 0.76772(17) 0.42833(14) 0.0311(8) Uani 1 1 d . U . . .
H99 H 0.0963 0.7310 0.4484 0.037 Uiso 1 1 calc R . . . .
C100 C 0.1029(2) 0.82104(18) 0.45557(15) 0.0336(8) Uani 1 1 d . U . . .
H100 H 0.1469 0.8206 0.4947 0.040 Uiso 1 1 calc R . . . .
C101 C 0.0674(2) 0.87823(16) 0.42665(14) 0.0286(8) Uani 1 1 d . U . . .
C102 C 0.0883(3) 0.93361(19) 0.45248(17) 0.0417(9) Uani 1 1 d . U . . .
H102 H 0.1297 0.9340 0.4911 0.050 Uiso 1 1 calc R . . . .
C103 C 0.0504(3) 0.98722(19) 0.4233(2) 0.0481(10) Uani 1 1 d . U . . .
H103 H 0.0660 1.0242 0.4417 0.058 Uiso 1 1 calc R . . . .
C104 C -0.0098(3) 0.98746(18) 0.36747(19) 0.0454(10) Uani 1 1 d . U . . .
H104 H -0.0366 1.0246 0.3471 0.055 Uiso 1 1 calc R . . . .
C105 C -0.0319(3) 0.93389(16) 0.34067(16) 0.0341(8) Uani 1 1 d . U . . .
H105 H -0.0743 0.9348 0.3018 0.041 Uiso 1 1 calc R . . . .
C106 C 0.0064(2) 0.87856(14) 0.36906(13) 0.0224(7) Uani 1 1 d . U . . .
K1 K 0.44578(6) 0.61487(3) 0.72693(3) 0.03132(18) Uani 1 1 d . U . . .
O7 O 0.5512(2) 0.61393(13) 0.83241(11) 0.0507(7) Uani 1 1 d . U . . .
C107 C 0.5652(3) 0.6580(2) 0.86518(17) 0.0546(11) Uani 1 1 d . U . . .
H10D H 0.5127 0.6561 0.8576 0.065 Uiso 1 1 calc R . . . .
H10E H 0.5670 0.6993 0.8561 0.065 Uiso 1 1 calc R . . . .
C108 C 0.6594(3) 0.6431(3) 0.92584(19) 0.0692(14) Uani 1 1 d . U . . .
H10F H 0.7113 0.6693 0.9412 0.083 Uiso 1 1 calc R . . . .
H10G H 0.6557 0.6479 0.9492 0.083 Uiso 1 1 calc R . . . .
C109 C 0.6754(3) 0.5781(2) 0.92360(18) 0.0664(14) Uani 1 1 d . U . . .
H10H H 0.7445 0.5681 0.9554 0.080 Uiso 1 1 calc R . . . .
H10I H 0.6421 0.5503 0.9240 0.080 Uiso 1 1 calc R . . . .
C110 C 0.6333(3) 0.5755(2) 0.86947(18) 0.0552(11) Uani 1 1 d . U . . .
H11D H 0.6795 0.5902 0.8737 0.066 Uiso 1 1 calc R . . . .
H11E H 0.6146 0.5334 0.8549 0.066 Uiso 1 1 calc R . . . .
O8 O 0.4171(2) 0.50043(12) 0.73731(11) 0.0484(7) Uani 1 1 d . U . . .
C111 C 0.4038(4) 0.4869(2) 0.7664(2) 0.0585(11) Uani 1 1 d . U . . .
H11F H 0.3358 0.4772 0.7393 0.070 Uiso 1 1 calc R . . . .
H11G H 0.4230 0.5218 0.7897 0.070 Uiso 1 1 calc R . . . .
C112 C 0.4663(4) 0.4330(2) 0.8028(2) 0.0641(13) Uani 1 1 d . U . . .
H11H H 0.5260 0.4456 0.8424 0.077 Uiso 1 1 calc R . . . .
H11I H 0.4324 0.4033 0.8015 0.077 Uiso 1 1 calc R . . . .
C113 C 0.4880(3) 0.40653(18) 0.77861(18) 0.0489(10) Uani 1 1 d . U . . .
H11J H 0.4704 0.3631 0.7696 0.059 Uiso 1 1 calc R . . . .
H11K H 0.5568 0.4108 0.8052 0.059 Uiso 1 1 calc R . . . .
C114 C 0.4276(3) 0.44272(17) 0.72631(16) 0.0441(10) Uani 1 1 d . U . . .
H11L H 0.4596 0.4467 0.7188 0.053 Uiso 1 1 calc R . . . .
H11M H 0.3645 0.4232 0.6934 0.053 Uiso 1 1 calc R . . . .
K2 K 0.29183(6) 0.73577(3) 0.50337(3) 0.03202(18) Uani 1 1 d D U . . .
O9 O 0.4810(9) 0.6962(5) 0.5698(4) 0.051(2) Uani 0.341(10) 1 d D U P C 1
C115 C 0.5530(12) 0.6431(7) 0.5979(5) 0.076(4) Uani 0.341(10) 1 d D U P C 1
H11N H 0.6196 0.6583 0.6273 0.091 Uiso 0.341(10) 1 calc R . P C 1
H11O H 0.5492 0.6132 0.6149 0.091 Uiso 0.341(10) 1 calc R . P C 1
C116 C 0.5205(13) 0.6160(7) 0.5496(6) 0.070(5) Uani 0.341(10) 1 d D U P C 1
H11P H 0.4947 0.5747 0.5411 0.084 Uiso 0.341(10) 1 calc R . P C 1
H11Q H 0.5740 0.6139 0.5581 0.084 Uiso 0.341(10) 1 calc R . P C 1
C117 C 0.4437(12) 0.6581(6) 0.5012(4) 0.068(4) Uani 0.341(10) 1 d D U P C 1
H11R H 0.4436 0.6605 0.4758 0.082 Uiso 0.341(10) 1 calc R . P C 1
H11S H 0.3797 0.6448 0.4792 0.082 Uiso 0.341(10) 1 calc R . P C 1
C118 C 0.4701(10) 0.7160(5) 0.5287(5) 0.053(2) Uani 0.341(10) 1 d D U P C 1
H11T H 0.4189 0.7467 0.5021 0.064 Uiso 0.341(10) 1 calc R . P C 1
H11U H 0.5308 0.7319 0.5475 0.064 Uiso 0.341(10) 1 calc R . P C 1
O509 O 0.4456(5) 0.6887(3) 0.5465(3) 0.0528(14) Uani 0.659(10) 1 d D U P C 2
C615 C 0.5005(6) 0.6302(3) 0.5765(3) 0.0519(18) Uani 0.659(10) 1 d D U P C 2
H61A H 0.5677 0.6371 0.6150 0.062 Uiso 0.659(10) 1 calc R . P C 2
H61B H 0.4688 0.6021 0.5779 0.062 Uiso 0.659(10) 1 calc R . P C 2
C616 C 0.4927(7) 0.6092(4) 0.5363(4) 0.063(2) Uani 0.659(10) 1 d D U P C 2
H61C H 0.4340 0.5848 0.5055 0.075 Uiso 0.659(10) 1 calc R . P C 2
H61D H 0.5490 0.5844 0.5562 0.075 Uiso 0.659(10) 1 calc R . P C 2
C617 C 0.4887(7) 0.6667(3) 0.5133(3) 0.0555(18) Uani 0.659(10) 1 d D U P C 2
H61E H 0.4274 0.6703 0.4720 0.067 Uiso 0.659(10) 1 calc R . P C 2
H61F H 0.5427 0.6691 0.5221 0.067 Uiso 0.659(10) 1 calc R . P C 2
C618 C 0.4977(7) 0.7161(4) 0.5468(4) 0.078(3) Uani 0.659(10) 1 d D U P C 2
H61G H 0.5649 0.7221 0.5856 0.093 Uiso 0.659(10) 1 calc R . P C 2
H61H H 0.4696 0.7555 0.5268 0.093 Uiso 0.659(10) 1 calc R . P C 2
K3 K 0.00629(6) 0.64135(3) 0.26061(3) 0.0375(2) Uani 1 1 d . U . . .
O10 O -0.09148(19) 0.53745(11) 0.21835(11) 0.0451(7) Uani 1 1 d D U . . .
C119 C -0.0333(3) 0.48713(18) 0.23571(17) 0.0502(11) Uani 1 1 d D U . . .
H11V H -0.0002 0.4700 0.2714 0.060 Uiso 1 1 calc R . . . .
H11W H 0.0157 0.5001 0.2418 0.060 Uiso 1 1 calc R . . . .
C120 C -0.0980(3) 0.44111(16) 0.18998(16) 0.0432(10) Uani 1 1 d D U . . .
H12A H -0.0737 0.3995 0.2052 0.052 Uiso 1 1 calc R . . . .
H12B H -0.1058 0.4479 0.1615 0.052 Uiso 1 1 calc R . . . .
C121 C -0.1907(3) 0.45157(16) 0.16549(17) 0.0444(10) Uani 1 1 d D U . . .
H12C H -0.2465 0.4405 0.1251 0.053 Uiso 1 1 calc R . . . .
H12D H -0.1928 0.4279 0.1860 0.053 Uiso 1 1 calc R . . . .
C122 C -0.1892(3) 0.51864(17) 0.17340(18) 0.0466(10) Uani 1 1 d D U . . .
H12E H -0.2266 0.5407 0.1384 0.056 Uiso 1 1 calc R . . . .
H12F H -0.2176 0.5271 0.1829 0.056 Uiso 1 1 calc R . . . .
O11 O -0.0260(2) 0.62746(12) 0.17936(11) 0.0493(7) Uani 1 1 d . U . . .
C123 C -0.1130(3) 0.59888(19) 0.12804(16) 0.0455(10) Uani 1 1 d . U . . .
H12G H -0.1619 0.6019 0.1235 0.055 Uiso 1 1 calc R . . . .
H12H H -0.1015 0.5555 0.1284 0.055 Uiso 1 1 calc R . . . .
C124 C -0.1470(4) 0.6311(2) 0.08046(19) 0.0643(13) Uani 1 1 d . U . . .
H12I H -0.1408 0.6046 0.0630 0.077 Uiso 1 1 calc R . . . .
H12J H -0.2147 0.6436 0.0512 0.077 Uiso 1 1 calc R . . . .
C125 C -0.0832(4) 0.6851(2) 0.1073(2) 0.0670(13) Uani 1 1 d . U . . .
H12K H -0.1122 0.7210 0.1049 0.080 Uiso 1 1 calc R . . . .
H12L H -0.0699 0.6948 0.0892 0.080 Uiso 1 1 calc R . . . .
C126 C 0.0069(3) 0.6658(2) 0.1676(2) 0.0556(11) Uani 1 1 d . U . . .
H12M H 0.0499 0.6433 0.1721 0.067 Uiso 1 1 calc R . . . .
H12N H 0.0416 0.7013 0.1931 0.067 Uiso 1 1 calc R . . . .
K4 K -0.13324(6) 0.79622(4) 0.35413(3) 0.03449(19) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.922(2) . ?
Ti1 O2 1.926(2) . ?
Ti1 O3 2.024(2) . ?
Ti1 C1 2.230(4) . ?
Ti1 C44 2.243(4) . ?
Ti1 C45 2.208(4) . ?
Ti1 K1 3.5276(10) . ?
O1 C2 1.355(4) . ?
O2 C16 1.363(4) . ?
O2 K1 2.975(2) . ?
O3 C30 1.349(4) . ?
O3 K1 2.776(2) . ?
C1 C7 1.523(4) . ?
C1 C21 1.513(4) . ?
C1 C35 1.520(4) . ?
C2 C3 1.405(4) . ?
C2 C7 1.413(4) . ?
C2 K4 3.161(4) 4_676 ?
C3 C4 1.392(4) . ?
C3 C8 1.542(4) . ?
C3 K4 3.369(3) 4_676 ?
C4 H4 0.9500 . ?
C4 C5 1.403(4) . ?
C5 C6 1.390(4) . ?
C5 C12 1.533(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(4) . ?
C7 K4 3.243(3) 4_676 ?
C8 C9 1.532(4) . ?
C8 C10 1.528(5) . ?
C8 C11 1.537(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.532(5) . ?
C12 C14 1.531(5) . ?
C12 C15 1.538(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.407(5) . ?
C16 C21 1.411(5) . ?
C17 C18 1.388(5) . ?
C17 C22 1.541(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(5) . ?
C19 C20 1.381(5) . ?
C19 C26 1.616(13) . ?
C19 C526 1.535(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(4) . ?
C22 C23 1.537(5) . ?
C22 C24 1.533(6) . ?
C22 C25 1.538(5) . ?
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 1.526(14) . ?
C26 C28 1.559(14) . ?
C26 C29 1.548(14) . ?
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 . ?
C526 C527 1.518(7) . ?
C526 C528 1.518(8) . ?
C526 C529 1.528(8) . ?
C527 H52A 0.9800 . ?
C527 H52B 0.9800 . ?
C527 H52C 0.9800 . ?
C528 H52D 0.9800 . ?
C528 H52E 0.9800 . ?
C528 H52F 0.9800 . ?
C529 H52G 0.9800 . ?
C529 H52H 0.9800 . ?
C529 H52I 0.9800 . ?
C30 C31 1.413(4) . ?
C30 C35 1.419(4) . ?
C30 K1 3.523(4) . ?
C30 K4 3.297(4) 4_676 ?
C31 C32 1.403(5) . ?
C31 C36 1.540(5) . ?
C31 K4 3.306(3) 4_676 ?
C32 H32 0.9500 . ?
C32 C33 1.391(5) . ?
C32 K4 3.242(3) 4_676 ?
C33 C34 1.392(5) . ?
C33 C40 1.543(5) . ?
C33 K4 3.193(3) 4_676 ?
C34 H34 0.9500 . ?
C34 C35 1.393(5) . ?
C34 K4 3.087(3) 4_676 ?
C35 K4 3.113(3) 4_676 ?
C36 C37 1.543(5) . ?
C36 C38 1.531(5) . ?
C36 C39 1.533(5) . ?
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 1.534(5) . ?
C40 C42 1.530(5) . ?
C40 C43 1.521(5) . ?
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 H44 0.88(3) . ?
C44 C45 1.459(5) . ?
C44 C53 1.446(5) . ?
C44 K2 3.366(4) . ?
C45 H45 0.99(3) . ?
C45 C46 1.423(5) . ?
C45 K2 3.035(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.345(5) . ?
C46 K2 3.217(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.428(6) . ?
C48 C49 1.396(6) . ?
C48 C53 1.427(6) . ?
C48 K1 3.271(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.356(7) . ?
C49 K1 3.333(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.364(7) . ?
C50 K1 3.305(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.430(7) . ?
C51 K1 3.236(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.414(6) . ?
C52 K1 3.137(4) . ?
C53 K1 3.116(4) . ?
Ti2 O4 1.934(3) . ?
Ti2 O5 2.030(2) . ?
Ti2 O6 1.951(3) . ?
Ti2 C54 2.220(3) . ?
Ti2 C97 2.214(3) . ?
Ti2 C98 2.218(3) . ?
Ti2 K2 3.564(3) . ?
Ti2 K3 3.9246(14) . ?
O4 C55 1.360(4) . ?
O4 K2 2.932(2) . ?
O5 C69 1.355(4) . ?
O5 K2 2.725(3) . ?
O6 C83 1.370(4) . ?
O6 K3 2.787(2) . ?
C54 C56 1.511(4) . ?
C54 C70 1.521(4) . ?
C54 C88 1.511(4) . ?
C55 C56 1.415(4) . ?
C55 C60 1.407(4) . ?
C55 K2 3.313(3) . ?
C56 C57 1.385(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.398(5) . ?
C58 C59 1.396(5) . ?
C58 C65 1.538(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.400(4) . ?
C60 C61 1.539(4) . ?
C61 C62 1.532(4) . ?
C61 C63 1.538(4) . ?
C61 C64 1.531(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.527(5) . ?
C65 C67 1.529(5) . ?
C65 C68 1.535(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.417(4) . ?
C69 C74 1.424(4) . ?
C69 K2 3.436(4) . ?
C69 K3 3.015(4) . ?
C70 C71 1.393(4) . ?
C70 K3 3.051(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.398(4) . ?
C71 K3 3.325(4) . ?
C72 C73 1.400(5) . ?
C72 C79 1.508(14) . ?
C72 C579 1.56(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.398(4) . ?
C73 K3 3.516(5) . ?
C74 C75 1.533(4) . ?
C74 K3 3.273(5) . ?
C75 C76 1.525(5) . ?
C75 C77 1.543(5) . ?
C75 C78 1.542(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.532(10) . ?
C79 C81 1.537(10) . ?
C79 C82 1.519(10) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C579 C580 1.506(14) . ?
C579 C581 1.545(13) . ?
C579 C582 1.519(13) . ?
C580 H58A 0.9800 . ?
C580 H58B 0.9800 . ?
C580 H58C 0.9800 . ?
C581 H58D 0.9800 . ?
C581 H58E 0.9800 . ?
C581 H58F 0.9800 . ?
C582 H58G 0.9800 . ?
C582 H58H 0.9800 . ?
C582 H58I 0.9800 . ?
C83 C84 1.407(4) . ?
C83 C88 1.417(4) . ?
C83 K3 3.139(3) . ?
C84 C85 1.404(4) . ?
C84 C89 1.536(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.387(5) . ?
C86 C87 1.392(5) . ?
C86 C93 1.542(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.395(4) . ?
C89 C90 1.536(4) . ?
C89 C91 1.538(4) . ?
C89 C92 1.535(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.520(5) . ?
C93 C95 1.534(6) . ?
C93 C96 1.529(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97 0.93(3) . ?
C97 C98 1.467(5) . ?
C97 C106 1.451(4) . ?
C97 K4 3.195(3) . ?
C98 H98 0.99(4) . ?
C98 C99 1.421(5) . ?
C98 K4 3.000(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.357(5) . ?
C99 K2 3.275(4) . ?
C99 K4 3.109(4) . ?
C100 H100 0.9500 . ?
C100 C101 1.438(5) . ?
C100 K4 3.360(5) . ?
C101 C102 1.404(5) . ?
C101 C106 1.421(5) . ?
C101 K4 3.437(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.371(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.369(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.381(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.394(5) . ?
C106 K4 3.314(3) . ?
K1 O7 2.645(3) . ?
K1 C110 3.495(5) . ?
K1 O8 2.719(3) . ?
O7 C107 1.426(5) . ?
O7 C110 1.428(5) . ?
C107 H10D 0.9900 . ?
C107 H10E 0.9900 . ?
C107 C108 1.503(6) . ?
C108 H10F 0.9900 . ?
C108 H10G 0.9900 . ?
C108 C109 1.499(7) . ?
C109 H10H 0.9900 . ?
C109 H10I 0.9900 . ?
C109 C110 1.471(6) . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
O8 C111 1.424(5) . ?
O8 C114 1.424(5) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C111 C112 1.502(6) . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
C112 C113 1.495(6) . ?
C113 H11J 0.9900 . ?
C113 H11K 0.9900 . ?
C113 C114 1.494(5) . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
K2 H45 2.93(3) . ?
K2 O9 2.913(11) . ?
K2 C118 3.397(12) . ?
K2 O509 2.638(5) . ?
O9 C115 1.558(9) . ?
O9 C118 1.483(9) . ?
C115 H11N 0.9900 . ?
C115 H11O 0.9900 . ?
C115 C116 1.496(10) . ?
C116 H11P 0.9900 . ?
C116 H11Q 0.9900 . ?
C116 C117 1.500(10) . ?
C117 H11R 0.9900 . ?
C117 H11S 0.9900 . ?
C117 C118 1.456(10) . ?
C118 H11T 0.9900 . ?
C118 H11U 0.9900 . ?
O509 C615 1.509(8) . ?
O509 C618 1.331(9) . ?
C615 H61A 0.9900 . ?
C615 H61B 0.9900 . ?
C615 C616 1.507(9) . ?
C616 H61C 0.9900 . ?
C616 H61D 0.9900 . ?
C616 C617 1.515(10) . ?
C617 H61E 0.9900 . ?
C617 H61F 0.9900 . ?
C617 C618 1.589(10) . ?
C618 H61G 0.9900 . ?
C618 H61H 0.9900 . ?
K3 O10 2.671(3) . ?
K3 C119 3.455(4) . ?
K3 O11 2.643(3) . ?
O10 C119 1.429(4) . ?
O10 C122 1.427(4) . ?
C119 H11V 0.9900 . ?
C119 H11W 0.9900 . ?
C119 C120 1.487(5) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C121 1.508(5) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C122 1.506(5) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
O11 C123 1.430(5) . ?
O11 C126 1.431(5) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C123 C124 1.505(6) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C124 C125 1.493(6) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C125 C126 1.507(7) . ?
C126 H12M 0.9900 . ?
C126 H12N 0.9900 . ?
K4 C2 3.161(4) 4_475 ?
K4 C7 3.243(3) 4_475 ?
K4 C30 3.297(4) 4_475 ?
K4 C31 3.306(3) 4_475 ?
K4 C32 3.242(3) 4_475 ?
K4 C33 3.193(3) 4_475 ?
K4 C34 3.087(3) 4_475 ?
K4 C35 3.113(3) 4_475 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 142.91(10) . . ?
O1 Ti1 O3 103.02(10) . . ?
O1 Ti1 C1 79.53(11) . . ?
O1 Ti1 C44 100.84(13) . . ?
O1 Ti1 C45 89.96(13) . . ?
O1 Ti1 K1 154.79(7) . . ?
O2 Ti1 O3 103.29(9) . . ?
O2 Ti1 C1 78.76(11) . . ?
O2 Ti1 C44 107.15(14) . . ?
O2 Ti1 C45 97.11(12) . . ?
O2 Ti1 K1 57.48(7) . . ?
O3 Ti1 C1 81.99(11) . . ?
O3 Ti1 C44 84.81(12) . . ?
O3 Ti1 C45 123.04(11) . . ?
O3 Ti1 K1 51.79(7) . . ?
C1 Ti1 C44 166.50(13) . . ?
C1 Ti1 K1 95.58(8) . . ?
C44 Ti1 K1 78.29(10) . . ?
C45 Ti1 C1 154.67(13) . . ?
C45 Ti1 C44 38.26(13) . . ?
C45 Ti1 K1 103.23(10) . . ?
C2 O1 Ti1 121.37(19) . . ?
Ti1 O2 K1 89.43(8) . . ?
C16 O2 Ti1 122.0(2) . . ?
C16 O2 K1 111.29(17) . . ?
Ti1 O3 K1 93.26(8) . . ?
C30 O3 Ti1 115.16(19) . . ?
C30 O3 K1 112.66(18) . . ?
C7 C1 Ti1 105.17(19) . . ?
C21 C1 Ti1 107.1(2) . . ?
C21 C1 C7 118.2(3) . . ?
C21 C1 C35 114.0(2) . . ?
C35 C1 Ti1 103.9(2) . . ?
C35 C1 C7 107.2(2) . . ?
O1 C2 C3 121.0(3) . . ?
O1 C2 C7 116.5(3) . . ?
O1 C2 K4 104.51(19) . 4_676 ?
C3 C2 C7 122.5(3) . . ?
C3 C2 K4 86.04(19) . 4_676 ?
C7 C2 K4 80.53(18) . 4_676 ?
C2 C3 C8 120.8(3) . . ?
C2 C3 K4 69.39(18) . 4_676 ?
C4 C3 C2 116.7(3) . . ?
C4 C3 C8 122.5(3) . . ?
C4 C3 K4 89.41(19) . 4_676 ?
C8 C3 K4 109.68(18) . 4_676 ?
C3 C4 H4 118.3 . . ?
C3 C4 C5 123.3(3) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C12 119.3(3) . . ?
C6 C5 C4 117.3(3) . . ?
C6 C5 C12 123.4(3) . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C7 122.8(3) . . ?
C7 C6 H6 118.6 . . ?
C1 C7 K4 99.13(18) . 4_676 ?
C2 C7 C1 114.7(3) . . ?
C2 C7 K4 74.02(18) . 4_676 ?
C6 C7 C1 127.8(3) . . ?
C6 C7 C2 117.3(3) . . ?
C6 C7 K4 90.9(2) . 4_676 ?
C9 C8 C3 109.8(3) . . ?
C9 C8 C11 107.8(3) . . ?
C10 C8 C3 110.2(3) . . ?
C10 C8 C9 109.9(3) . . ?
C10 C8 C11 107.2(3) . . ?
C11 C8 C3 111.9(3) . . ?
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 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 C15 109.6(3) . . ?
C13 C12 C5 109.6(3) . . ?
C13 C12 C15 109.2(3) . . ?
C14 C12 C5 112.4(3) . . ?
C14 C12 C13 108.3(3) . . ?
C14 C12 C15 107.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C17 121.8(3) . . ?
O2 C16 C21 116.3(3) . . ?
C17 C16 C21 121.9(3) . . ?
C16 C17 C22 122.0(3) . . ?
C18 C17 C16 116.9(3) . . ?
C18 C17 C22 121.0(3) . . ?
C17 C18 H18 118.3 . . ?
C17 C18 C19 123.4(3) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 C26 132.1(7) . . ?
C18 C19 C526 115.8(4) . . ?
C20 C19 C18 117.6(3) . . ?
C20 C19 C26 109.4(7) . . ?
C20 C19 C526 126.7(4) . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.5(3) . . ?
C21 C20 H20 118.8 . . ?
C16 C21 C1 114.5(3) . . ?
C20 C21 C1 127.8(3) . . ?
C20 C21 C16 117.6(3) . . ?
C23 C22 C17 110.7(3) . . ?
C23 C22 C25 107.2(3) . . ?
C24 C22 C17 108.3(3) . . ?
C24 C22 C23 110.0(3) . . ?
C24 C22 C25 108.0(3) . . ?
C25 C22 C17 112.5(3) . . ?
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 108.7(11) . . ?
C27 C26 C28 104.7(14) . . ?
C27 C26 C29 105.8(12) . . ?
C28 C26 C19 115.2(14) . . ?
C29 C26 C19 117.1(11) . . ?
C29 C26 C28 104.3(13) . . ?
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 . . ?
C527 C526 C19 112.7(5) . . ?
C527 C526 C528 110.0(6) . . ?
C527 C526 C529 108.4(5) . . ?
C528 C526 C19 109.0(5) . . ?
C528 C526 C529 108.8(6) . . ?
C529 C526 C19 107.9(5) . . ?
C526 C527 H52A 109.5 . . ?
C526 C527 H52B 109.5 . . ?
C526 C527 H52C 109.5 . . ?
H52A C527 H52B 109.5 . . ?
H52A C527 H52C 109.5 . . ?
H52B C527 H52C 109.5 . . ?
C526 C528 H52D 109.5 . . ?
C526 C528 H52E 109.5 . . ?
C526 C528 H52F 109.5 . . ?
H52D C528 H52E 109.5 . . ?
H52D C528 H52F 109.5 . . ?
H52E C528 H52F 109.5 . . ?
C526 C529 H52G 109.5 . . ?
C526 C529 H52H 109.5 . . ?
C526 C529 H52I 109.5 . . ?
H52G C529 H52H 109.5 . . ?
H52G C529 H52I 109.5 . . ?
H52H C529 H52I 109.5 . . ?
O3 C30 C31 121.6(3) . . ?
O3 C30 C35 118.6(3) . . ?
O3 C30 K1 46.64(15) . . ?
O3 C30 K4 121.3(2) . 4_676 ?
C31 C30 C35 119.7(3) . . ?
C31 C30 K1 114.2(2) . . ?
C31 C30 K4 77.98(19) . 4_676 ?
C35 C30 K1 107.5(2) . . ?
C35 C30 K4 70.03(18) . 4_676 ?
K4 C30 K1 165.72(10) 4_676 . ?
C30 C31 C36 120.9(3) . . ?
C30 C31 K4 77.31(19) . 4_676 ?
C32 C31 C30 117.8(3) . . ?
C32 C31 C36 121.3(3) . . ?
C32 C31 K4 75.10(19) . 4_676 ?
C36 C31 K4 116.7(2) . 4_676 ?
C31 C32 H32 118.2 . . ?
C31 C32 K4 80.17(19) . 4_676 ?
C33 C32 C31 123.5(3) . . ?
C33 C32 H32 118.2 . . ?
C33 C32 K4 75.54(19) . 4_676 ?
K4 C32 H32 116.4 4_676 . ?
C32 C33 C34 116.9(3) . . ?
C32 C33 C40 123.4(3) . . ?
C32 C33 K4 79.51(19) . 4_676 ?
C34 C33 C40 119.7(3) . . ?
C34 C33 K4 72.99(18) . 4_676 ?
C40 C33 K4 115.2(2) . 4_676 ?
C33 C34 H34 118.6 . . ?
C33 C34 C35 122.7(3) . . ?
C33 C34 K4 81.47(19) . 4_676 ?
C35 C34 H34 118.6 . . ?
C35 C34 K4 78.04(18) . 4_676 ?
K4 C34 H34 111.8 4_676 . ?
C1 C35 K4 104.72(18) . 4_676 ?
C30 C35 C1 118.0(3) . . ?
C30 C35 K4 84.61(19) . 4_676 ?
C34 C35 C1 122.9(3) . . ?
C34 C35 C30 118.8(3) . . ?
C34 C35 K4 75.99(19) . 4_676 ?
C31 C36 C37 108.8(3) . . ?
C38 C36 C31 110.8(3) . . ?
C38 C36 C37 109.6(3) . . ?
C38 C36 C39 107.5(3) . . ?
C39 C36 C31 112.2(3) . . ?
C39 C36 C37 107.9(3) . . ?
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 . . ?
C41 C40 C33 109.3(3) . . ?
C42 C40 C33 109.5(3) . . ?
C42 C40 C41 108.3(3) . . ?
C43 C40 C33 112.4(3) . . ?
C43 C40 C41 108.2(3) . . ?
C43 C40 C42 109.0(4) . . ?
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 H44 99(2) . . ?
Ti1 C44 K2 132.10(15) . . ?
C45 C44 Ti1 69.57(19) . . ?
C45 C44 H44 117(2) . . ?
C45 C44 K2 64.37(17) . . ?
C53 C44 Ti1 116.5(3) . . ?
C53 C44 H44 120(2) . . ?
C53 C44 C45 120.1(4) . . ?
C53 C44 K2 97.8(2) . . ?
K2 C44 H44 90(2) . . ?
Ti1 C45 H45 102.2(19) . . ?
Ti1 C45 K2 157.69(16) . . ?
C44 C45 Ti1 72.17(19) . . ?
C44 C45 H45 119(2) . . ?
C44 C45 K2 89.9(2) . . ?
C46 C45 Ti1 115.5(2) . . ?
C46 C45 C44 116.3(3) . . ?
C46 C45 H45 119.6(19) . . ?
C46 C45 K2 84.1(2) . . ?
K2 C45 H45 74.7(19) . . ?
C45 C46 H46 118.4 . . ?
C45 C46 K2 69.8(2) . . ?
C47 C46 C45 123.3(4) . . ?
C47 C46 H46 118.4 . . ?
C47 C46 K2 103.3(2) . . ?
K2 C46 H46 97.0 . . ?
C46 C47 H47 118.9 . . ?
C46 C47 C48 122.2(4) . . ?
C48 C47 H47 118.9 . . ?
C47 C48 K1 120.1(2) . . ?
C49 C48 C47 122.6(5) . . ?
C49 C48 C53 119.7(4) . . ?
C49 C48 K1 80.3(2) . . ?
C53 C48 C47 117.8(4) . . ?
C53 C48 K1 71.1(2) . . ?
C48 C49 H49 118.8 . . ?
C48 C49 K1 75.3(2) . . ?
C50 C49 C48 122.4(6) . . ?
C50 C49 H49 118.8 . . ?
C50 C49 K1 77.0(3) . . ?
K1 C49 H49 119.7 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(5) . . ?
C49 C50 K1 79.4(3) . . ?
C51 C50 H50 120.3 . . ?
C51 C50 K1 75.2(3) . . ?
K1 C50 H50 115.9 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.4(5) . . ?
C50 C51 K1 80.8(3) . . ?
C52 C51 H51 119.3 . . ?
C52 C51 K1 73.2(2) . . ?
K1 C51 H51 117.3 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 K1 80.9(3) . . ?
C53 C52 C51 119.2(5) . . ?
C53 C52 H52 120.4 . . ?
C53 C52 K1 76.1(2) . . ?
K1 C52 H52 113.1 . . ?
C44 C53 K1 105.8(2) . . ?
C48 C53 C44 119.6(4) . . ?
C48 C53 K1 83.2(2) . . ?
C52 C53 C44 122.7(4) . . ?
C52 C53 C48 117.6(4) . . ?
C52 C53 K1 77.8(2) . . ?
O4 Ti2 O5 101.95(11) . . ?
O4 Ti2 O6 141.60(9) . . ?
O4 Ti2 C54 79.52(10) . . ?
O4 Ti2 C97 95.66(12) . . ?
O4 Ti2 C98 104.26(11) . . ?
O4 Ti2 K2 55.31(8) . . ?
O4 Ti2 K3 145.92(7) . . ?
O5 Ti2 C54 80.86(10) . . ?
O5 Ti2 C97 122.39(11) . . ?
O5 Ti2 C98 83.76(11) . . ?
O5 Ti2 K2 49.50(6) . . ?
O5 Ti2 K3 63.49(7) . . ?
O6 Ti2 O5 104.85(9) . . ?
O6 Ti2 C54 78.18(11) . . ?
O6 Ti2 C97 92.72(12) . . ?
O6 Ti2 C98 105.54(12) . . ?
O6 Ti2 K2 153.23(7) . . ?
O6 Ti2 K3 41.65(6) . . ?
C54 Ti2 K2 88.67(9) . . ?
C54 Ti2 K3 68.13(8) . . ?
C97 Ti2 C54 156.70(12) . . ?
C97 Ti2 C98 38.65(12) . . ?
C97 Ti2 K2 107.45(10) . . ?
C97 Ti2 K3 118.30(10) . . ?
C98 Ti2 C54 164.61(12) . . ?
C98 Ti2 K2 81.65(10) . . ?
C98 Ti2 K3 104.39(10) . . ?
K2 Ti2 K3 111.77(4) . . ?
Ti2 O4 K2 91.85(10) . . ?
C55 O4 Ti2 121.73(18) . . ?
C55 O4 K2 93.82(16) . . ?
Ti2 O5 K2 95.99(9) . . ?
C69 O5 Ti2 114.79(18) . . ?
C69 O5 K2 110.14(18) . . ?
Ti2 O6 K3 110.63(9) . . ?
C83 O6 Ti2 115.46(18) . . ?
C83 O6 K3 91.58(16) . . ?
C56 C54 Ti2 107.15(19) . . ?
C56 C54 C70 113.5(3) . . ?
C70 C54 Ti2 103.76(19) . . ?
C88 C54 Ti2 103.6(2) . . ?
C88 C54 C56 115.5(3) . . ?
C88 C54 C70 111.9(2) . . ?
O4 C55 C56 116.5(3) . . ?
O4 C55 C60 122.2(3) . . ?
O4 C55 K2 62.01(14) . . ?
C56 C55 K2 103.90(18) . . ?
C60 C55 C56 121.3(3) . . ?
C60 C55 K2 103.18(19) . . ?
C55 C56 C54 115.0(3) . . ?
C57 C56 C54 126.7(3) . . ?
C57 C56 C55 118.3(3) . . ?
C56 C57 H57 118.6 . . ?
C56 C57 C58 122.8(3) . . ?
C58 C57 H57 118.6 . . ?
C57 C58 C65 120.5(3) . . ?
C59 C58 C57 116.8(3) . . ?
C59 C58 C65 122.7(3) . . ?
C58 C59 H59 118.1 . . ?
C58 C59 C60 123.7(3) . . ?
C60 C59 H59 118.1 . . ?
C55 C60 C61 122.0(3) . . ?
C59 C60 C55 117.0(3) . . ?
C59 C60 C61 121.0(3) . . ?
C62 C61 C60 111.1(3) . . ?
C62 C61 C63 108.8(3) . . ?
C63 C61 C60 109.5(3) . . ?
C64 C61 C60 112.2(3) . . ?
C64 C61 C62 107.6(3) . . ?
C64 C61 C63 107.6(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C58 112.3(3) . . ?
C66 C65 C67 107.5(3) . . ?
C66 C65 C68 108.6(3) . . ?
C67 C65 C58 110.7(3) . . ?
C67 C65 C68 109.7(3) . . ?
C68 C65 C58 108.1(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O5 C69 C70 118.6(3) . . ?
O5 C69 C74 120.9(3) . . ?
O5 C69 K2 48.13(15) . . ?
O5 C69 K3 100.46(19) . . ?
C70 C69 C74 120.2(3) . . ?
C70 C69 K2 109.74(19) . . ?
C70 C69 K3 77.90(18) . . ?
C74 C69 K2 112.5(2) . . ?
C74 C69 K3 87.27(19) . . ?
K3 C69 K2 148.06(11) . . ?
C54 C70 K3 103.81(19) . . ?
C69 C70 C54 116.9(3) . . ?
C69 C70 K3 75.08(18) . . ?
C71 C70 C54 123.5(3) . . ?
C71 C70 C69 119.6(3) . . ?
C71 C70 K3 88.69(19) . . ?
C70 C71 H71 118.9 . . ?
C70 C71 C72 122.1(3) . . ?
C70 C71 K3 66.56(18) . . ?
C72 C71 H71 118.9 . . ?
C72 C71 K3 88.7(2) . . ?
K3 C71 H71 115.7 . . ?
C71 C72 C73 116.8(3) . . ?
C71 C72 C79 122.9(4) . . ?
C71 C72 C579 121.2(6) . . ?
C73 C72 C79 120.3(4) . . ?
C73 C72 C579 122.0(6) . . ?
C72 C73 H73 117.8 . . ?
C72 C73 K3 81.1(2) . . ?
C74 C73 C72 124.4(3) . . ?
C74 C73 H73 117.8 . . ?
C74 C73 K3 68.47(19) . . ?
K3 C73 H73 124.0 . . ?
C69 C74 C75 121.4(3) . . ?
C69 C74 K3 66.97(17) . . ?
C73 C74 C69 116.9(3) . . ?
C73 C74 C75 121.7(3) . . ?
C73 C74 K3 88.1(2) . . ?
C75 C74 K3 111.1(2) . . ?
C74 C75 C77 111.5(3) . . ?
C74 C75 C78 111.8(3) . . ?
C76 C75 C74 109.7(3) . . ?
C76 C75 C77 108.7(3) . . ?
C76 C75 C78 107.6(3) . . ?
C78 C75 C77 107.4(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C72 C79 C80 111.4(7) . . ?
C72 C79 C81 112.9(7) . . ?
C72 C79 C82 108.8(7) . . ?
C80 C79 C81 105.9(8) . . ?
C82 C79 C80 110.3(8) . . ?
C82 C79 C81 107.4(8) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C580 C579 C72 107.0(11) . . ?
C580 C579 C581 108.7(12) . . ?
C580 C579 C582 110.7(13) . . ?
C581 C579 C72 110.9(11) . . ?
C582 C579 C72 113.3(12) . . ?
C582 C579 C581 106.3(11) . . ?
C579 C580 H58A 109.5 . . ?
C579 C580 H58B 109.5 . . ?
C579 C580 H58C 109.5 . . ?
H58A C580 H58B 109.5 . . ?
H58A C580 H58C 109.5 . . ?
H58B C580 H58C 109.5 . . ?
C579 C581 H58D 109.5 . . ?
C579 C581 H58E 109.5 . . ?
C579 C581 H58F 109.5 . . ?
H58D C581 H58E 109.5 . . ?
H58D C581 H58F 109.5 . . ?
H58E C581 H58F 109.5 . . ?
C579 C582 H58G 109.5 . . ?
C579 C582 H58H 109.5 . . ?
C579 C582 H58I 109.5 . . ?
H58G C582 H58H 109.5 . . ?
H58G C582 H58I 109.5 . . ?
H58H C582 H58I 109.5 . . ?
O6 C83 C84 122.3(3) . . ?
O6 C83 C88 116.0(3) . . ?
O6 C83 K3 62.55(14) . . ?
C84 C83 C88 121.6(3) . . ?
C84 C83 K3 110.6(2) . . ?
C88 C83 K3 97.86(18) . . ?
C83 C84 C89 121.8(3) . . ?
C85 C84 C83 116.2(3) . . ?
C85 C84 C89 121.9(3) . . ?
C84 C85 H85 117.8 . . ?
C86 C85 C84 124.3(3) . . ?
C86 C85 H85 117.8 . . ?
C85 C86 C87 117.4(3) . . ?
C85 C86 C93 120.2(3) . . ?
C87 C86 C93 122.4(3) . . ?
C86 C87 H87 119.0 . . ?
C86 C87 C88 122.0(3) . . ?
C88 C87 H87 119.0 . . ?
C83 C88 C54 114.1(3) . . ?
C87 C88 C54 127.4(3) . . ?
C87 C88 C83 118.5(3) . . ?
C84 C89 C91 112.6(3) . . ?
C90 C89 C84 110.5(3) . . ?
C90 C89 C91 107.0(3) . . ?
C92 C89 C84 109.2(3) . . ?
C92 C89 C90 110.1(3) . . ?
C92 C89 C91 107.3(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C86 109.3(3) . . ?
C94 C93 C95 108.9(4) . . ?
C94 C93 C96 108.7(3) . . ?
C95 C93 C86 109.4(3) . . ?
C96 C93 C86 112.7(3) . . ?
C96 C93 C95 107.8(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
Ti2 C97 H97 104.1(19) . . ?
Ti2 C97 K4 139.63(14) . . ?
C98 C97 Ti2 70.81(18) . . ?
C98 C97 H97 116(2) . . ?
C98 C97 K4 69.02(18) . . ?
C106 C97 Ti2 122.6(2) . . ?
C106 C97 H97 116(2) . . ?
C106 C97 C98 119.5(3) . . ?
C106 C97 K4 81.75(18) . . ?
K4 C97 H97 90.0(19) . . ?
Ti2 C98 H98 104(2) . . ?
Ti2 C98 K4 154.03(15) . . ?
C97 C98 Ti2 70.53(18) . . ?
C97 C98 H98 125(2) . . ?
C97 C98 K4 83.82(19) . . ?
C99 C98 Ti2 114.0(2) . . ?
C99 C98 C97 116.9(3) . . ?
C99 C98 H98 115(2) . . ?
C99 C98 K4 80.8(2) . . ?
K4 C98 H98 87(2) . . ?
C98 C99 H99 118.6 . . ?
C98 C99 K2 106.1(2) . . ?
C98 C99 K4 72.3(2) . . ?
C100 C99 C98 122.8(3) . . ?
C100 C99 H99 118.6 . . ?
C100 C99 K2 92.8(2) . . ?
C100 C99 K4 88.5(2) . . ?
K2 C99 H99 70.0 . . ?
K4 C99 H99 110.1 . . ?
K4 C99 K2 178.34(14) . . ?
C99 C100 H100 119.2 . . ?
C99 C100 C101 121.6(3) . . ?
C99 C100 K4 67.6(2) . . ?
C101 C100 H100 119.2 . . ?
C101 C100 K4 80.8(2) . . ?
K4 C100 H100 123.6 . . ?
C100 C101 K4 74.8(2) . . ?
C102 C101 C100 122.8(3) . . ?
C102 C101 C106 118.5(3) . . ?
C102 C101 K4 121.3(2) . . ?
C106 C101 C100 118.6(3) . . ?
C106 C101 K4 73.02(19) . . ?
C101 C102 H102 119.2 . . ?
C103 C102 C101 121.6(4) . . ?
C103 C102 H102 119.2 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0(4) . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 119.9 . . ?
C103 C104 C105 120.1(4) . . ?
C105 C104 H104 119.9 . . ?
C104 C105 H105 119.1 . . ?
C104 C105 C106 121.8(4) . . ?
C106 C105 H105 119.1 . . ?
C97 C106 K4 72.57(17) . . ?
C101 C106 C97 119.5(3) . . ?
C101 C106 K4 82.78(19) . . ?
C105 C106 C97 122.5(3) . . ?
C105 C106 C101 118.0(3) . . ?
C105 C106 K4 115.4(2) . . ?
O2 K1 C30 70.38(7) . . ?
O2 K1 C48 68.00(9) . . ?
O2 K1 C49 86.67(9) . . ?
O2 K1 C50 109.68(11) . . ?
O2 K1 C51 116.57(9) . . ?
O2 K1 C52 98.19(9) . . ?
O2 K1 C53 72.88(8) . . ?
O2 K1 C110 105.14(9) . . ?
O3 K1 O2 65.09(6) . . ?
O3 K1 C30 20.69(6) . . ?
O3 K1 C48 89.73(11) . . ?
O3 K1 C49 112.42(10) . . ?
O3 K1 C50 116.97(12) . . ?
O3 K1 C51 97.83(13) . . ?
O3 K1 C52 73.19(12) . . ?
O3 K1 C53 68.44(11) . . ?
O3 K1 C110 84.81(11) . . ?
C48 K1 C30 109.80(11) . . ?
C48 K1 C49 24.37(10) . . ?
C48 K1 C50 43.02(12) . . ?
C48 K1 C110 172.66(11) . . ?
C49 K1 C30 133.03(11) . . ?
C49 K1 C110 162.29(11) . . ?
C50 K1 C30 135.94(13) . . ?
C50 K1 C49 23.57(12) . . ?
C50 K1 C110 144.26(13) . . ?
C51 K1 C30 114.19(14) . . ?
C51 K1 C48 50.47(12) . . ?
C51 K1 C49 41.86(15) . . ?
C51 K1 C50 24.04(13) . . ?
C51 K1 C110 135.17(13) . . ?
C52 K1 C30 91.58(13) . . ?
C52 K1 C48 44.51(13) . . ?
C52 K1 C49 50.71(15) . . ?
C52 K1 C50 44.36(15) . . ?
C52 K1 C51 25.88(12) . . ?
C52 K1 C110 137.27(13) . . ?
C53 K1 C30 89.13(12) . . ?
C53 K1 C48 25.68(11) . . ?
C53 K1 C49 44.31(12) . . ?
C53 K1 C50 52.22(12) . . ?
C53 K1 C51 45.37(11) . . ?
C53 K1 C52 26.13(10) . . ?
C53 K1 C110 151.58(12) . . ?
O7 K1 O2 94.18(8) . . ?
O7 K1 O3 97.07(10) . . ?
O7 K1 C30 76.64(11) . . ?
O7 K1 C48 156.16(11) . . ?
O7 K1 C49 147.57(12) . . ?
O7 K1 C50 144.11(12) . . ?
O7 K1 C51 149.18(11) . . ?
O7 K1 C52 158.99(12) . . ?
O7 K1 C53 163.50(10) . . ?
O7 K1 C110 21.75(10) . . ?
O7 K1 O8 77.91(9) . . ?
C110 K1 C30 64.39(11) . . ?
O8 K1 O2 167.71(8) . . ?
O8 K1 O3 124.76(8) . . ?
O8 K1 C30 116.03(9) . . ?
O8 K1 C48 116.56(10) . . ?
O8 K1 C49 94.98(10) . . ?
O8 K1 C50 73.57(11) . . ?
O8 K1 C51 71.42(10) . . ?
O8 K1 C52 92.22(10) . . ?
O8 K1 C53 116.48(10) . . ?
O8 K1 C110 70.70(10) . . ?
C107 O7 K1 131.9(2) . . ?
C107 O7 C110 108.7(3) . . ?
C110 O7 K1 114.9(2) . . ?
O7 C107 H10D 110.5 . . ?
O7 C107 H10E 110.5 . . ?
O7 C107 C108 106.4(4) . . ?
H10D C107 H10E 108.6 . . ?
C108 C107 H10D 110.5 . . ?
C108 C107 H10E 110.5 . . ?
C107 C108 H10F 111.1 . . ?
C107 C108 H10G 111.1 . . ?
H10F C108 H10G 109.1 . . ?
C109 C108 C107 103.3(4) . . ?
C109 C108 H10F 111.1 . . ?
C109 C108 H10G 111.1 . . ?
C108 C109 H10H 111.3 . . ?
C108 C109 H10I 111.3 . . ?
H10H C109 H10I 109.2 . . ?
C110 C109 C108 102.2(4) . . ?
C110 C109 H10H 111.3 . . ?
C110 C109 H10I 111.3 . . ?
K1 C110 H11D 89.2 . . ?
K1 C110 H11E 83.9 . . ?
O7 C110 K1 43.35(17) . . ?
O7 C110 C109 105.3(4) . . ?
O7 C110 H11D 110.7 . . ?
O7 C110 H11E 110.7 . . ?
C109 C110 K1 148.4(3) . . ?
C109 C110 H11D 110.7 . . ?
C109 C110 H11E 110.7 . . ?
H11D C110 H11E 108.8 . . ?
C111 O8 K1 123.0(2) . . ?
C111 O8 C114 104.4(3) . . ?
C114 O8 K1 131.7(2) . . ?
O8 C111 H11F 110.6 . . ?
O8 C111 H11G 110.6 . . ?
O8 C111 C112 105.8(4) . . ?
H11F C111 H11G 108.7 . . ?
C112 C111 H11F 110.6 . . ?
C112 C111 H11G 110.6 . . ?
C111 C112 H11H 110.8 . . ?
C111 C112 H11I 110.8 . . ?
H11H C112 H11I 108.8 . . ?
C113 C112 C111 105.0(4) . . ?
C113 C112 H11H 110.8 . . ?
C113 C112 H11I 110.8 . . ?
C112 C113 H11J 110.9 . . ?
C112 C113 H11K 110.9 . . ?
C112 C113 C114 104.1(4) . . ?
H11J C113 H11K 109.0 . . ?
C114 C113 H11J 110.9 . . ?
C114 C113 H11K 110.9 . . ?
O8 C114 C113 105.1(3) . . ?
O8 C114 H11L 110.7 . . ?
O8 C114 H11M 110.7 . . ?
C113 C114 H11L 110.7 . . ?
C113 C114 H11M 110.7 . . ?
H11L C114 H11M 108.8 . . ?
C44 K2 H45 38.7(7) . . ?
C44 K2 Ti2 164.62(8) . . ?
C44 K2 C69 132.16(9) . . ?
C44 K2 C118 91.1(2) . . ?
C45 K2 C44 25.68(9) . . ?
C45 K2 H45 18.9(6) . . ?
C45 K2 C46 26.11(9) . . ?
C45 K2 Ti2 152.04(8) . . ?
C45 K2 C55 124.89(9) . . ?
C45 K2 C69 157.80(9) . . ?
C45 K2 C99 104.14(12) . . ?
C45 K2 C118 98.3(2) . . ?
C46 K2 C44 43.58(10) . . ?
C46 K2 H45 39.5(7) . . ?
C46 K2 Ti2 127.84(7) . . ?
C46 K2 C55 124.10(9) . . ?
C46 K2 C69 156.59(9) . . ?
C46 K2 C99 78.09(11) . . ?
C46 K2 C118 123.8(2) . . ?
Ti2 K2 H45 147.6(7) . . ?
O4 K2 C44 154.28(8) . . ?
O4 K2 C45 128.70(9) . . ?
O4 K2 H45 116.6(7) . . ?
O4 K2 C46 115.48(8) . . ?
O4 K2 Ti2 32.84(4) . . ?
O4 K2 C55 24.17(6) . . ?
O4 K2 C69 73.30(8) . . ?
O4 K2 C99 66.65(8) . . ?
O4 K2 C118 93.27(17) . . ?
O5 K2 C44 138.77(9) . . ?
O5 K2 C45 158.69(9) . . ?
O5 K2 H45 177.4(7) . . ?
O5 K2 C46 139.21(8) . . ?
O5 K2 Ti2 34.51(6) . . ?
O5 K2 O4 65.86(7) . . ?
O5 K2 C55 75.10(7) . . ?
O5 K2 C69 21.73(7) . . ?
O5 K2 C99 65.03(10) . . ?
O5 K2 O9 113.1(2) . . ?
O5 K2 C118 95.9(2) . . ?
C55 K2 C44 144.15(9) . . ?
C55 K2 H45 107.5(7) . . ?
C55 K2 Ti2 49.54(6) . . ?
C55 K2 C69 73.27(8) . . ?
C55 K2 C118 69.76(18) . . ?
C69 K2 H45 158.3(6) . . ?
C69 K2 Ti2 48.46(6) . . ?
C99 K2 C44 112.49(11) . . ?
C99 K2 H45 114.7(6) . . ?
C99 K2 Ti2 53.37(8) . . ?
C99 K2 C55 90.82(9) . . ?
C99 K2 C69 86.76(11) . . ?
C99 K2 C118 156.3(2) . . ?
O9 K2 C44 65.50(19) . . ?
O9 K2 C45 76.0(2) . . ?
O9 K2 H45 66.9(7) . . ?
O9 K2 C46 102.1(2) . . ?
O9 K2 Ti2 127.98(18) . . ?
O9 K2 O4 117.3(2) . . ?
O9 K2 C55 93.2(2) . . ?
O9 K2 C69 91.4(2) . . ?
O9 K2 C99 174.9(3) . . ?
O9 K2 C118 25.74(19) . . ?
C118 K2 H45 85.0(7) . . ?
C118 K2 Ti2 102.89(19) . . ?
C118 K2 C69 74.9(2) . . ?
O509 K2 C44 72.85(19) . . ?
O509 K2 C45 85.9(2) . . ?
O509 K2 H45 77.6(7) . . ?
O509 K2 C46 111.85(19) . . ?
O509 K2 Ti2 119.46(18) . . ?
O509 K2 O4 114.39(16) . . ?
O509 K2 O5 102.40(18) . . ?
O509 K2 C55 90.94(16) . . ?
O509 K2 C69 80.77(19) . . ?
O509 K2 C99 166.32(17) . . ?
C115 O9 K2 148.4(9) . . ?
C118 O9 K2 95.7(7) . . ?
C118 O9 C115 98.9(6) . . ?
O9 C115 H11N 111.2 . . ?
O9 C115 H11O 111.2 . . ?
H11N C115 H11O 109.1 . . ?
C116 C115 O9 103.0(6) . . ?
C116 C115 H11N 111.2 . . ?
C116 C115 H11O 111.2 . . ?
C115 C116 H11P 110.8 . . ?
C115 C116 H11Q 110.8 . . ?
C115 C116 C117 104.6(6) . . ?
H11P C116 H11Q 108.9 . . ?
C117 C116 H11P 110.8 . . ?
C117 C116 H11Q 110.8 . . ?
C116 C117 H11R 111.1 . . ?
C116 C117 H11S 111.1 . . ?
H11R C117 H11S 109.1 . . ?
C118 C117 C116 103.2(7) . . ?
C118 C117 H11R 111.1 . . ?
C118 C117 H11S 111.1 . . ?
K2 C118 H11T 56.8 . . ?
K2 C118 H11U 146.5 . . ?
O9 C118 K2 58.6(6) . . ?
O9 C118 H11T 112.0 . . ?
O9 C118 H11U 112.0 . . ?
C117 C118 K2 101.5(9) . . ?
C117 C118 O9 98.9(7) . . ?
C117 C118 H11T 112.0 . . ?
C117 C118 H11U 112.0 . . ?
H11T C118 H11U 109.7 . . ?
C615 O509 K2 134.5(5) . . ?
C618 O509 K2 124.5(6) . . ?
C618 O509 C615 101.1(6) . . ?
O509 C615 H61A 112.4 . . ?
O509 C615 H61B 112.4 . . ?
H61A C615 H61B 110.0 . . ?
C616 C615 O509 96.7(5) . . ?
C616 C615 H61A 112.4 . . ?
C616 C615 H61B 112.4 . . ?
C615 C616 H61C 110.7 . . ?
C615 C616 H61D 110.7 . . ?
C615 C616 C617 105.4(6) . . ?
H61C C616 H61D 108.8 . . ?
C617 C616 H61C 110.7 . . ?
C617 C616 H61D 110.7 . . ?
C616 C617 H61E 111.8 . . ?
C616 C617 H61F 111.8 . . ?
C616 C617 C618 100.1(6) . . ?
H61E C617 H61F 109.5 . . ?
C618 C617 H61E 111.8 . . ?
C618 C617 H61F 111.8 . . ?
O509 C618 C617 98.9(7) . . ?
O509 C618 H61G 112.0 . . ?
O509 C618 H61H 112.0 . . ?
C617 C618 H61G 112.0 . . ?
C617 C618 H61H 112.0 . . ?
H61G C618 H61H 109.7 . . ?
O6 K3 Ti2 27.72(5) . . ?
O6 K3 C69 73.40(7) . . ?
O6 K3 C70 67.23(7) . . ?
O6 K3 C71 86.98(7) . . ?
O6 K3 C73 114.04(8) . . ?
O6 K3 C74 98.45(7) . . ?
O6 K3 C83 25.87(7) . . ?
O6 K3 C119 162.38(9) . . ?
C69 K3 Ti2 46.71(6) . . ?
C69 K3 C70 27.01(9) . . ?
C69 K3 C71 44.71(9) . . ?
C69 K3 C73 42.34(9) . . ?
C69 K3 C74 25.76(8) . . ?
C69 K3 C83 81.11(8) . . ?
C69 K3 C119 109.62(9) . . ?
C70 K3 Ti2 48.53(6) . . ?
C70 K3 C71 24.75(8) . . ?
C70 K3 C73 49.26(9) . . ?
C70 K3 C74 45.68(9) . . ?
C70 K3 C83 63.63(8) . . ?
C70 K3 C119 123.41(9) . . ?
C71 K3 Ti2 72.65(7) . . ?
C71 K3 C73 40.64(9) . . ?
C71 K3 C119 107.51(9) . . ?
C73 K3 Ti2 88.79(8) . . ?
C74 K3 Ti2 70.98(7) . . ?
C74 K3 C71 50.63(9) . . ?
C74 K3 C73 23.42(8) . . ?
C74 K3 C119 83.92(9) . . ?
C83 K3 Ti2 45.48(6) . . ?
C83 K3 C71 74.94(8) . . ?
C83 K3 C73 112.36(9) . . ?
C83 K3 C74 106.37(8) . . ?
C83 K3 C119 167.27(10) . . ?
O10 K3 Ti2 141.45(7) . . ?
O10 K3 O6 141.36(8) . . ?
O10 K3 C69 122.72(9) . . ?
O10 K3 C70 143.23(9) . . ?
O10 K3 C71 130.13(9) . . ?
O10 K3 C73 94.56(10) . . ?
O10 K3 C74 98.94(9) . . ?
O10 K3 C83 153.04(9) . . ?
O10 K3 C119 22.67(9) . . ?
C119 K3 Ti2 147.22(8) . . ?
C119 K3 C73 74.21(10) . . ?
O11 K3 Ti2 134.30(7) . . ?
O11 K3 O6 113.48(8) . . ?
O11 K3 C69 133.01(10) . . ?
O11 K3 C70 109.54(10) . . ?
O11 K3 C71 88.38(10) . . ?
O11 K3 C73 103.43(10) . . ?
O11 K3 C74 126.74(9) . . ?
O11 K3 C83 89.95(8) . . ?
O11 K3 O10 82.11(9) . . ?
O11 K3 C119 77.74(10) . . ?
C119 O10 K3 111.2(2) . . ?
C122 O10 K3 137.7(2) . . ?
C122 O10 C119 108.9(3) . . ?
K3 C119 H11V 104.1 . . ?
K3 C119 H11W 69.7 . . ?
O10 C119 K3 46.09(17) . . ?
O10 C119 H11V 110.3 . . ?
O10 C119 H11W 110.3 . . ?
O10 C119 C120 107.1(3) . . ?
H11V C119 H11W 108.5 . . ?
C120 C119 K3 143.0(3) . . ?
C120 C119 H11V 110.3 . . ?
C120 C119 H11W 110.3 . . ?
C119 C120 H12A 111.2 . . ?
C119 C120 H12B 111.2 . . ?
C119 C120 C121 102.6(3) . . ?
H12A C120 H12B 109.2 . . ?
C121 C120 H12A 111.2 . . ?
C121 C120 H12B 111.2 . . ?
C120 C121 H12C 111.1 . . ?
C120 C121 H12D 111.1 . . ?
H12C C121 H12D 109.1 . . ?
C122 C121 C120 103.3(3) . . ?
C122 C121 H12C 111.1 . . ?
C122 C121 H12D 111.1 . . ?
O10 C122 C121 107.1(3) . . ?
O10 C122 H12E 110.3 . . ?
O10 C122 H12F 110.3 . . ?
C121 C122 H12E 110.3 . . ?
C121 C122 H12F 110.3 . . ?
H12E C122 H12F 108.5 . . ?
C123 O11 K3 118.8(2) . . ?
C123 O11 C126 108.5(3) . . ?
C126 O11 K3 127.0(2) . . ?
O11 C123 H12G 110.2 . . ?
O11 C123 H12H 110.2 . . ?
O11 C123 C124 107.4(3) . . ?
H12G C123 H12H 108.5 . . ?
C124 C123 H12G 110.2 . . ?
C124 C123 H12H 110.2 . . ?
C123 C124 H12I 110.8 . . ?
C123 C124 H12J 110.8 . . ?
H12I C124 H12J 108.9 . . ?
C125 C124 C123 104.7(4) . . ?
C125 C124 H12I 110.8 . . ?
C125 C124 H12J 110.8 . . ?
C124 C125 H12K 111.0 . . ?
C124 C125 H12L 111.0 . . ?
C124 C125 C126 103.6(4) . . ?
H12K C125 H12L 109.0 . . ?
C126 C125 H12K 111.0 . . ?
C126 C125 H12L 111.0 . . ?
O11 C126 C125 104.5(4) . . ?
O11 C126 H12M 110.9 . . ?
O11 C126 H12N 110.9 . . ?
C125 C126 H12M 110.9 . . ?
C125 C126 H12N 110.9 . . ?
H12M C126 H12N 108.9 . . ?
C2 K4 C7 25.44(7) 4_475 4_475 ?
C2 K4 C30 71.81(9) 4_475 4_475 ?
C2 K4 C31 96.03(9) 4_475 4_475 ?
C2 K4 C32 112.96(9) 4_475 4_475 ?
C2 K4 C33 106.21(9) 4_475 4_475 ?
C2 K4 C97 117.41(9) 4_475 . ?
C2 K4 C106 140.33(8) 4_475 . ?
C7 K4 C30 63.73(8) 4_475 4_475 ?
C7 K4 C31 87.79(8) 4_475 4_475 ?
C7 K4 C106 165.36(8) 4_475 . ?
C30 K4 C31 24.71(8) 4_475 4_475 ?
C30 K4 C106 122.78(8) 4_475 . ?
C31 K4 C106 100.67(8) 4_475 . ?
C32 K4 C7 96.59(8) 4_475 4_475 ?
C32 K4 C30 43.27(9) 4_475 4_475 ?
C32 K4 C31 24.72(8) 4_475 4_475 ?
C32 K4 C106 95.97(9) 4_475 . ?
C33 K4 C7 83.48(9) 4_475 4_475 ?
C33 K4 C30 51.72(9) 4_475 4_475 ?
C33 K4 C31 44.47(9) 4_475 4_475 ?
C33 K4 C32 24.95(9) 4_475 4_475 ?
C33 K4 C97 136.02(9) 4_475 . ?
C33 K4 C106 110.94(9) 4_475 . ?
C34 K4 C2 81.25(9) 4_475 4_475 ?
C34 K4 C7 57.93(8) 4_475 4_475 ?
C34 K4 C30 44.41(9) 4_475 4_475 ?
C34 K4 C31 51.74(9) 4_475 4_475 ?
C34 K4 C32 43.92(9) 4_475 4_475 ?
C34 K4 C33 25.55(8) 4_475 4_475 ?
C34 K4 C35 25.97(8) 4_475 4_475 ?
C34 K4 C97 161.34(9) 4_475 . ?
C34 K4 C99 125.66(10) 4_475 . ?
C34 K4 C106 136.48(9) 4_475 . ?
C35 K4 C2 62.53(9) 4_475 4_475 ?
C35 K4 C7 45.27(8) 4_475 4_475 ?
C35 K4 C30 25.36(8) 4_475 4_475 ?
C35 K4 C31 44.73(8) 4_475 4_475 ?
C35 K4 C32 51.74(8) 4_475 4_475 ?
C35 K4 C33 45.61(9) 4_475 4_475 ?
C35 K4 C97 162.86(9) 4_475 . ?
C35 K4 C106 145.24(9) 4_475 . ?
C97 K4 C7 140.34(8) . 4_475 ?
C97 K4 C30 137.72(9) . 4_475 ?
C97 K4 C31 121.26(9) . 4_475 ?
C97 K4 C32 121.24(9) . 4_475 ?
C97 K4 C106 25.69(8) . . ?
C98 K4 C2 108.43(10) . 4_475 ?
C98 K4 C7 123.31(9) . 4_475 ?
C98 K4 C30 163.77(9) . 4_475 ?
C98 K4 C31 147.24(9) . 4_475 ?
C98 K4 C32 138.47(10) . 4_475 ?
C98 K4 C33 139.08(10) . 4_475 ?
C98 K4 C34 151.49(10) . 4_475 ?
C98 K4 C35 168.00(9) . 4_475 ?
C98 K4 C97 27.16(8) . . ?
C98 K4 C99 26.82(9) . . ?
C98 K4 C106 46.74(9) . . ?
C99 K4 C2 122.65(10) . 4_475 ?
C99 K4 C7 125.49(9) . 4_475 ?
C99 K4 C30 163.75(9) . 4_475 ?
C99 K4 C31 141.20(9) . 4_475 ?
C99 K4 C32 120.58(10) . 4_475 ?
C99 K4 C33 113.32(11) . 4_475 ?
C99 K4 C35 150.31(9) . 4_475 ?
C99 K4 C97 45.94(9) . . ?
C99 K4 C106 52.23(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 O1 C2 C3 -173.8(2) . . . . ?
Ti1 O1 C2 C7 5.5(4) . . . . ?
Ti1 O1 C2 K4 92.03(19) . . . 4_676 ?
Ti1 O2 C16 C17 169.1(2) . . . . ?
Ti1 O2 C16 C21 -9.8(4) . . . . ?
Ti1 O3 C30 C31 -160.1(2) . . . . ?
Ti1 O3 C30 C35 17.9(4) . . . . ?
Ti1 O3 C30 K1 105.33(19) . . . . ?
Ti1 O3 C30 K4 -65.0(2) . . . 4_676 ?
Ti1 C1 C7 C2 -15.8(3) . . . . ?
Ti1 C1 C7 C6 169.3(3) . . . . ?
Ti1 C1 C7 K4 -92.33(14) . . . 4_676 ?
Ti1 C1 C21 C16 7.2(3) . . . . ?
Ti1 C1 C21 C20 -175.2(3) . . . . ?
Ti1 C1 C35 C30 0.3(3) . . . . ?
Ti1 C1 C35 C34 174.7(3) . . . . ?
Ti1 C1 C35 K4 92.05(15) . . . 4_676 ?
Ti1 C44 C45 C46 -110.2(3) . . . . ?
Ti1 C44 C45 K2 166.43(14) . . . . ?
Ti1 C44 C53 C48 73.3(4) . . . . ?
Ti1 C44 C53 C52 -103.3(4) . . . . ?
Ti1 C44 C53 K1 -17.9(3) . . . . ?
Ti1 C45 C46 C47 -75.9(4) . . . . ?
Ti1 C45 C46 K2 -168.8(2) . . . . ?
O1 C2 C3 C4 177.1(3) . . . . ?
O1 C2 C3 C8 -3.3(5) . . . . ?
O1 C2 C3 K4 -104.6(3) . . . 4_676 ?
O1 C2 C7 C1 8.7(4) . . . . ?
O1 C2 C7 C6 -175.8(3) . . . . ?
O1 C2 C7 K4 101.6(3) . . . 4_676 ?
O2 C16 C17 C18 178.8(3) . . . . ?
O2 C16 C17 C22 -3.4(5) . . . . ?
O2 C16 C21 C1 0.2(4) . . . . ?
O2 C16 C21 C20 -177.6(3) . . . . ?
O3 C30 C31 C32 -175.1(3) . . . . ?
O3 C30 C31 C36 5.8(5) . . . . ?
O3 C30 C31 K4 119.5(3) . . . 4_676 ?
O3 C30 C35 C1 -11.7(4) . . . . ?
O3 C30 C35 C34 173.7(3) . . . . ?
O3 C30 C35 K4 -115.6(3) . . . 4_676 ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C2 C3 C8 C9 -56.9(4) . . . . ?
C2 C3 C8 C10 64.2(4) . . . . ?
C2 C3 C8 C11 -176.7(3) . . . . ?
C3 C2 C7 C1 -172.0(3) . . . . ?
C3 C2 C7 C6 3.5(5) . . . . ?
C3 C2 C7 K4 -79.1(3) . . . 4_676 ?
C3 C4 C5 C6 2.9(5) . . . . ?
C3 C4 C5 C12 -177.6(3) . . . . ?
C4 C3 C8 C9 122.6(3) . . . . ?
C4 C3 C8 C10 -116.2(3) . . . . ?
C4 C3 C8 C11 2.9(4) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C4 C5 C12 C13 59.5(4) . . . . ?
C4 C5 C12 C14 180.0(3) . . . . ?
C4 C5 C12 C15 -60.3(4) . . . . ?
C5 C6 C7 C1 173.2(3) . . . . ?
C5 C6 C7 C2 -1.5(5) . . . . ?
C5 C6 C7 K4 70.9(3) . . . 4_676 ?
C6 C5 C12 C13 -121.0(4) . . . . ?
C6 C5 C12 C14 -0.6(5) . . . . ?
C6 C5 C12 C15 119.2(4) . . . . ?
C7 C1 C21 C16 125.6(3) . . . . ?
C7 C1 C21 C20 -56.8(4) . . . . ?
C7 C1 C35 C30 -110.7(3) . . . . ?
C7 C1 C35 C34 63.7(4) . . . . ?
C7 C1 C35 K4 -19.0(2) . . . 4_676 ?
C7 C2 C3 C4 -2.2(5) . . . . ?
C7 C2 C3 C8 177.4(3) . . . . ?
C7 C2 C3 K4 76.1(3) . . . 4_676 ?
C8 C3 C4 C5 179.4(3) . . . . ?
C12 C5 C6 C7 179.0(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C16 C17 C22 C23 56.7(5) . . . . ?
C16 C17 C22 C24 -64.0(4) . . . . ?
C16 C17 C22 C25 176.6(3) . . . . ?
C17 C16 C21 C1 -178.7(3) . . . . ?
C17 C16 C21 C20 3.4(5) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C17 C18 C19 C26 -166.6(8) . . . . ?
C17 C18 C19 C526 -179.8(4) . . . . ?
C18 C17 C22 C23 -125.6(4) . . . . ?
C18 C17 C22 C24 113.7(4) . . . . ?
C18 C17 C22 C25 -5.7(5) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C18 C19 C26 C27 -21.5(16) . . . . ?
C18 C19 C26 C28 -138.6(12) . . . . ?
C18 C19 C26 C29 98.2(13) . . . . ?
C18 C19 C526 C527 -53.3(6) . . . . ?
C18 C19 C526 C528 -175.7(5) . . . . ?
C18 C19 C526 C529 66.4(6) . . . . ?
C19 C20 C21 C1 -179.9(3) . . . . ?
C19 C20 C21 C16 -2.4(5) . . . . ?
C20 C19 C26 C27 170.2(10) . . . . ?
C20 C19 C26 C28 53.1(14) . . . . ?
C20 C19 C26 C29 -70.1(14) . . . . ?
C20 C19 C526 C527 125.9(5) . . . . ?
C20 C19 C526 C528 3.5(8) . . . . ?
C20 C19 C526 C529 -114.5(5) . . . . ?
C21 C1 C7 C2 -135.2(3) . . . . ?
C21 C1 C7 C6 49.9(4) . . . . ?
C21 C1 C7 K4 148.2(2) . . . 4_676 ?
C21 C1 C35 C30 116.5(3) . . . . ?
C21 C1 C35 C34 -69.1(4) . . . . ?
C21 C1 C35 K4 -151.8(2) . . . 4_676 ?
C21 C16 C17 C18 -2.3(5) . . . . ?
C21 C16 C17 C22 175.5(3) . . . . ?
C22 C17 C18 C19 -177.8(3) . . . . ?
C26 C19 C20 C21 170.5(7) . . . . ?
C526 C19 C20 C21 -178.9(4) . . . . ?
C30 C31 C32 C33 -1.3(5) . . . . ?
C30 C31 C32 K4 -66.6(3) . . . 4_676 ?
C30 C31 C36 C37 58.9(4) . . . . ?
C30 C31 C36 C38 -61.6(4) . . . . ?
C30 C31 C36 C39 178.2(3) . . . . ?
C31 C30 C35 C1 166.3(3) . . . . ?
C31 C30 C35 C34 -8.3(5) . . . . ?
C31 C30 C35 K4 62.4(3) . . . 4_676 ?
C31 C32 C33 C34 -2.8(5) . . . . ?
C31 C32 C33 C40 179.1(3) . . . . ?
C31 C32 C33 K4 -67.5(3) . . . 4_676 ?
C32 C31 C36 C37 -120.1(3) . . . . ?
C32 C31 C36 C38 119.3(3) . . . . ?
C32 C31 C36 C39 -0.8(5) . . . . ?
C32 C33 C34 C35 1.4(5) . . . . ?
C32 C33 C34 K4 -68.4(3) . . . 4_676 ?
C32 C33 C40 C41 -122.2(4) . . . . ?
C32 C33 C40 C42 119.3(4) . . . . ?
C32 C33 C40 C43 -2.1(5) . . . . ?
C33 C34 C35 C1 -170.2(3) . . . . ?
C33 C34 C35 C30 4.1(5) . . . . ?
C33 C34 C35 K4 -71.6(3) . . . 4_676 ?
C34 C33 C40 C41 59.7(4) . . . . ?
C34 C33 C40 C42 -58.8(4) . . . . ?
C34 C33 C40 C43 179.9(3) . . . . ?
C35 C1 C7 C2 94.3(3) . . . . ?
C35 C1 C7 C6 -80.6(4) . . . . ?
C35 C1 C7 K4 17.8(2) . . . 4_676 ?
C35 C1 C21 C16 -107.1(3) . . . . ?
C35 C1 C21 C20 70.5(4) . . . . ?
C35 C30 C31 C32 7.0(5) . . . . ?
C35 C30 C31 C36 -172.1(3) . . . . ?
C35 C30 C31 K4 -58.4(3) . . . 4_676 ?
C36 C31 C32 C33 177.7(3) . . . . ?
C36 C31 C32 K4 112.5(3) . . . 4_676 ?
C40 C33 C34 C35 179.6(3) . . . . ?
C40 C33 C34 K4 109.8(3) . . . 4_676 ?
C44 C45 C46 C47 5.9(5) . . . . ?
C44 C45 C46 K2 -87.0(3) . . . . ?
C45 C44 C53 C48 -7.4(5) . . . . ?
C45 C44 C53 C52 176.0(3) . . . . ?
C45 C44 C53 K1 -98.6(3) . . . . ?
C45 C46 C47 C48 -2.9(6) . . . . ?
C46 C47 C48 C49 175.8(4) . . . . ?
C46 C47 C48 C53 -5.4(5) . . . . ?
C46 C47 C48 K1 77.8(4) . . . . ?
C47 C48 C49 C50 176.5(4) . . . . ?
C47 C48 C49 K1 -119.7(4) . . . . ?
C47 C48 C53 C44 10.4(5) . . . . ?
C47 C48 C53 C52 -172.9(3) . . . . ?
C47 C48 C53 K1 114.8(3) . . . . ?
C48 C49 C50 C51 -3.1(7) . . . . ?
C48 C49 C50 K1 63.0(4) . . . . ?
C49 C48 C53 C44 -170.8(3) . . . . ?
C49 C48 C53 C52 6.0(5) . . . . ?
C49 C48 C53 K1 -66.4(3) . . . . ?
C49 C50 C51 C52 4.7(7) . . . . ?
C49 C50 C51 K1 68.4(4) . . . . ?
C50 C51 C52 C53 -0.8(6) . . . . ?
C50 C51 C52 K1 67.7(4) . . . . ?
C51 C52 C53 C44 172.2(3) . . . . ?
C51 C52 C53 C48 -4.5(5) . . . . ?
C51 C52 C53 K1 71.1(3) . . . . ?
C53 C44 C45 Ti1 109.6(3) . . . . ?
C53 C44 C45 C46 -0.6(5) . . . . ?
C53 C44 C45 K2 -84.0(3) . . . . ?
C53 C48 C49 C50 -2.3(6) . . . . ?
C53 C48 C49 K1 61.6(3) . . . . ?
Ti2 O4 C55 C56 -2.3(3) . . . . ?
Ti2 O4 C55 C60 177.2(2) . . . . ?
Ti2 O4 C55 K2 -94.55(16) . . . . ?
Ti2 O5 C69 C70 15.4(4) . . . . ?
Ti2 O5 C69 C74 -159.5(2) . . . . ?
Ti2 O5 C69 K2 106.96(18) . . . . ?
Ti2 O5 C69 K3 -66.43(18) . . . . ?
Ti2 O6 C83 C84 -148.1(2) . . . . ?
Ti2 O6 C83 C88 28.5(3) . . . . ?
Ti2 O6 C83 K3 113.79(15) . . . . ?
Ti2 C54 C56 C55 -3.9(3) . . . . ?
Ti2 C54 C56 C57 177.3(3) . . . . ?
Ti2 C54 C70 C69 -16.8(3) . . . . ?
Ti2 C54 C70 C71 161.0(3) . . . . ?
Ti2 C54 C70 K3 63.29(16) . . . . ?
Ti2 C54 C88 C83 -22.2(3) . . . . ?
Ti2 C54 C88 C87 153.6(3) . . . . ?
Ti2 C97 C98 C99 107.7(3) . . . . ?
Ti2 C97 C98 K4 -175.86(12) . . . . ?
Ti2 C97 C106 C101 -74.4(4) . . . . ?
Ti2 C97 C106 C105 105.4(3) . . . . ?
Ti2 C97 C106 K4 -145.2(2) . . . . ?
Ti2 C98 C99 C100 81.4(4) . . . . ?
Ti2 C98 C99 K2 -22.9(3) . . . . ?
Ti2 C98 C99 K4 157.7(2) . . . . ?
O4 C55 C56 C54 4.2(4) . . . . ?
O4 C55 C56 C57 -176.9(3) . . . . ?
O4 C55 C60 C59 178.0(3) . . . . ?
O4 C55 C60 C61 -4.4(4) . . . . ?
O5 C69 C70 C54 2.7(4) . . . . ?
O5 C69 C70 C71 -175.1(3) . . . . ?
O5 C69 C70 K3 -95.4(3) . . . . ?
O5 C69 C74 C73 175.8(3) . . . . ?
O5 C69 C74 C75 -1.0(5) . . . . ?
O5 C69 C74 K3 100.6(3) . . . . ?
O6 C83 C84 C85 176.4(3) . . . . ?
O6 C83 C84 C89 0.5(5) . . . . ?
O6 C83 C88 C54 -0.5(4) . . . . ?
O6 C83 C88 C87 -176.7(3) . . . . ?
C54 C56 C57 C58 175.8(3) . . . . ?
C54 C70 C71 C72 -178.3(3) . . . . ?
C54 C70 C71 K3 -105.7(3) . . . . ?
C55 C56 C57 C58 -3.0(5) . . . . ?
C55 C60 C61 C62 58.7(4) . . . . ?
C55 C60 C61 C63 -61.5(4) . . . . ?
C55 C60 C61 C64 179.2(3) . . . . ?
C56 C54 C70 C69 99.2(3) . . . . ?
C56 C54 C70 C71 -83.0(4) . . . . ?
C56 C54 C70 K3 179.24(19) . . . . ?
C56 C54 C88 C83 -139.1(3) . . . . ?
C56 C54 C88 C87 36.7(4) . . . . ?
C56 C55 C60 C59 -2.6(4) . . . . ?
C56 C55 C60 C61 175.1(3) . . . . ?
C56 C57 C58 C59 1.3(5) . . . . ?
C56 C57 C58 C65 -176.4(3) . . . . ?
C57 C58 C59 C60 -0.2(5) . . . . ?
C57 C58 C65 C66 -173.8(3) . . . . ?
C57 C58 C65 C67 -53.7(5) . . . . ?
C57 C58 C65 C68 66.4(4) . . . . ?
C58 C59 C60 C55 0.8(5) . . . . ?
C58 C59 C60 C61 -176.9(3) . . . . ?
C59 C58 C65 C66 8.7(5) . . . . ?
C59 C58 C65 C67 128.8(4) . . . . ?
C59 C58 C65 C68 -111.1(4) . . . . ?
C59 C60 C61 C62 -123.8(3) . . . . ?
C59 C60 C61 C63 116.1(3) . . . . ?
C59 C60 C61 C64 -3.3(4) . . . . ?
C60 C55 C56 C54 -175.3(3) . . . . ?
C60 C55 C56 C57 3.6(4) . . . . ?
C65 C58 C59 C60 177.4(3) . . . . ?
C69 C70 C71 C72 -0.5(5) . . . . ?
C69 C70 C71 K3 72.0(3) . . . . ?
C69 C74 C75 C76 63.7(4) . . . . ?
C69 C74 C75 C77 -56.7(4) . . . . ?
C69 C74 C75 C78 -177.0(3) . . . . ?
C70 C54 C56 C55 -117.8(3) . . . . ?
C70 C54 C56 C57 63.4(4) . . . . ?
C70 C54 C88 C83 89.0(3) . . . . ?
C70 C54 C88 C87 -95.3(4) . . . . ?
C70 C69 C74 C73 0.9(5) . . . . ?
C70 C69 C74 C75 -175.8(3) . . . . ?
C70 C69 C74 K3 -74.3(3) . . . . ?
C70 C71 C72 C73 0.4(5) . . . . ?
C70 C71 C72 C79 -175.6(5) . . . . ?
C70 C71 C72 C579 178.5(6) . . . . ?
C71 C72 C73 C74 0.4(5) . . . . ?
C71 C72 C73 K3 56.5(3) . . . . ?
C71 C72 C79 C80 114.7(6) . . . . ?
C71 C72 C79 C81 -4.3(9) . . . . ?
C71 C72 C79 C82 -123.5(6) . . . . ?
C71 C72 C579 C580 66.4(11) . . . . ?
C71 C72 C579 C581 -52.0(11) . . . . ?
C71 C72 C579 C582 -171.4(7) . . . . ?
C72 C73 C74 C69 -1.0(5) . . . . ?
C72 C73 C74 C75 175.7(3) . . . . ?
C72 C73 C74 K3 61.9(3) . . . . ?
C73 C72 C79 C80 -61.2(8) . . . . ?
C73 C72 C79 C81 179.7(5) . . . . ?
C73 C72 C79 C82 60.6(8) . . . . ?
C73 C72 C579 C580 -115.7(9) . . . . ?
C73 C72 C579 C581 125.9(8) . . . . ?
C73 C72 C579 C582 6.5(13) . . . . ?
C73 C74 C75 C76 -112.9(3) . . . . ?
C73 C74 C75 C77 126.7(3) . . . . ?
C73 C74 C75 C78 6.4(5) . . . . ?
C74 C69 C70 C54 177.7(3) . . . . ?
C74 C69 C70 C71 -0.2(5) . . . . ?
C74 C69 C70 K3 79.6(3) . . . . ?
C79 C72 C73 C74 176.6(5) . . . . ?
C79 C72 C73 K3 -127.3(5) . . . . ?
C579 C72 C73 C74 -177.6(7) . . . . ?
C579 C72 C73 K3 -121.5(6) . . . . ?
C83 C84 C85 C86 -0.1(5) . . . . ?
C83 C84 C89 C90 -56.8(4) . . . . ?
C83 C84 C89 C91 -176.5(3) . . . . ?
C83 C84 C89 C92 64.5(4) . . . . ?
C84 C83 C88 C54 176.2(3) . . . . ?
C84 C83 C88 C87 0.0(4) . . . . ?
C84 C85 C86 C87 0.3(5) . . . . ?
C84 C85 C86 C93 -178.8(3) . . . . ?
C85 C84 C89 C90 127.5(3) . . . . ?
C85 C84 C89 C91 7.9(4) . . . . ?
C85 C84 C89 C92 -111.2(3) . . . . ?
C85 C86 C87 C88 -0.3(5) . . . . ?
C85 C86 C93 C94 57.1(5) . . . . ?
C85 C86 C93 C95 -62.0(4) . . . . ?
C85 C86 C93 C96 178.1(3) . . . . ?
C86 C87 C88 C54 -175.4(3) . . . . ?
C86 C87 C88 C83 0.2(5) . . . . ?
C87 C86 C93 C94 -121.9(4) . . . . ?
C87 C86 C93 C95 118.9(4) . . . . ?
C87 C86 C93 C96 -0.9(5) . . . . ?
C88 C54 C56 C55 111.0(3) . . . . ?
C88 C54 C56 C57 -67.8(4) . . . . ?
C88 C54 C70 C69 -127.9(3) . . . . ?
C88 C54 C70 C71 49.9(4) . . . . ?
C88 C54 C70 K3 -47.8(3) . . . . ?
C88 C83 C84 C85 0.0(4) . . . . ?
C88 C83 C84 C89 -175.9(3) . . . . ?
C89 C84 C85 C86 175.8(3) . . . . ?
C93 C86 C87 C88 178.7(3) . . . . ?
C97 C98 C99 C100 1.9(5) . . . . ?
C97 C98 C99 K2 -102.4(3) . . . . ?
C97 C98 C99 K4 78.2(3) . . . . ?
C98 C97 C106 C101 10.6(5) . . . . ?
C98 C97 C106 C105 -169.6(3) . . . . ?
C98 C97 C106 K4 -60.2(3) . . . . ?
C98 C99 C100 C101 4.9(5) . . . . ?
C98 C99 C100 K4 67.8(3) . . . . ?
C99 C100 C101 C102 174.2(3) . . . . ?
C99 C100 C101 C106 -4.0(5) . . . . ?
C99 C100 C101 K4 56.5(3) . . . . ?
C100 C101 C102 C103 -177.3(3) . . . . ?
C100 C101 C106 C97 -3.9(5) . . . . ?
C100 C101 C106 C105 176.3(3) . . . . ?
C100 C101 C106 K4 61.4(3) . . . . ?
C101 C102 C103 C104 0.5(6) . . . . ?
C102 C101 C106 C97 177.9(3) . . . . ?
C102 C101 C106 C105 -1.9(5) . . . . ?
C102 C101 C106 K4 -116.8(3) . . . . ?
C102 C103 C104 C105 -0.6(6) . . . . ?
C103 C104 C105 C106 -0.6(6) . . . . ?
C104 C105 C106 C97 -178.0(3) . . . . ?
C104 C105 C106 C101 1.8(5) . . . . ?
C104 C105 C106 K4 97.3(4) . . . . ?
C106 C97 C98 Ti2 -117.3(3) . . . . ?
C106 C97 C98 C99 -9.6(5) . . . . ?
C106 C97 C98 K4 66.8(3) . . . . ?
C106 C101 C102 C103 0.8(5) . . . . ?
K1 O2 C16 C17 -87.5(3) . . . . ?
K1 O2 C16 C21 93.5(3) . . . . ?
K1 O3 C30 C31 94.6(3) . . . . ?
K1 O3 C30 C35 -87.4(3) . . . . ?
K1 O3 C30 K4 -170.34(10) . . . 4_676 ?
K1 C30 C31 C32 -122.5(3) . . . . ?
K1 C30 C31 C36 58.4(3) . . . . ?
K1 C30 C31 K4 172.12(14) . . . 4_676 ?
K1 C30 C35 C1 -61.3(3) . . . . ?
K1 C30 C35 C34 124.1(3) . . . . ?
K1 C30 C35 K4 -165.15(11) . . . 4_676 ?
K1 C48 C49 C50 -63.8(4) . . . . ?
K1 C48 C53 C44 -104.4(3) . . . . ?
K1 C48 C53 C52 72.4(3) . . . . ?
K1 C49 C50 C51 -66.1(4) . . . . ?
K1 C50 C51 C52 -63.8(4) . . . . ?
K1 C51 C52 C53 -68.4(3) . . . . ?
K1 C52 C53 C44 101.1(3) . . . . ?
K1 C52 C53 C48 -75.6(3) . . . . ?
K1 O7 C107 C108 -157.4(3) . . . . ?
K1 O7 C110 C109 -175.3(3) . . . . ?
K1 O8 C111 C112 -134.5(3) . . . . ?
K1 O8 C114 C113 129.1(3) . . . . ?
O7 C107 C108 C109 -19.9(5) . . . . ?
C107 O7 C110 K1 -159.2(4) . . . . ?
C107 O7 C110 C109 25.5(5) . . . . ?
C107 C108 C109 C110 34.4(5) . . . . ?
C108 C109 C110 K1 -43.3(7) . . . . ?
C108 C109 C110 O7 -37.1(5) . . . . ?
C110 O7 C107 C108 -3.0(5) . . . . ?
O8 C111 C112 C113 -17.9(5) . . . . ?
C111 O8 C114 C113 -40.2(4) . . . . ?
C111 C112 C113 C114 -6.1(5) . . . . ?
C112 C113 C114 O8 28.2(4) . . . . ?
C114 O8 C111 C112 36.1(4) . . . . ?
K2 C44 C45 Ti1 -166.43(14) . . . . ?
K2 C44 C45 C46 83.4(3) . . . . ?
K2 C44 C53 C48 -72.3(3) . . . . ?
K2 C44 C53 C52 111.1(3) . . . . ?
K2 C44 C53 K1 -163.43(12) . . . . ?
K2 C45 C46 C47 92.9(3) . . . . ?
K2 C46 C47 C48 71.4(4) . . . . ?
K2 O4 C55 C56 92.3(2) . . . . ?
K2 O4 C55 C60 -88.3(3) . . . . ?
K2 O5 C69 C70 -91.6(3) . . . . ?
K2 O5 C69 C74 93.5(3) . . . . ?
K2 O5 C69 K3 -173.39(7) . . . . ?
K2 C55 C56 C54 69.6(3) . . . . ?
K2 C55 C56 C57 -111.5(3) . . . . ?
K2 C55 C60 C59 113.0(3) . . . . ?
K2 C55 C60 C61 -69.4(3) . . . . ?
K2 C69 C70 C54 -49.5(3) . . . . ?
K2 C69 C70 C71 132.6(3) . . . . ?
K2 C69 C70 K3 -147.69(14) . . . . ?
K2 C69 C74 C73 -130.7(3) . . . . ?
K2 C69 C74 C75 52.6(3) . . . . ?
K2 C69 C74 K3 154.11(17) . . . . ?
K2 C99 C100 C101 116.2(3) . . . . ?
K2 C99 C100 K4 179.07(12) . . . . ?
K2 O9 C115 C116 79.7(17) . . . . ?
K2 O9 C118 C117 -98.1(8) . . . . ?
K2 O509 C615 C616 122.9(6) . . . . ?
K2 O509 C618 C617 -121.7(6) . . . . ?
O9 C115 C116 C117 6.4(18) . . . . ?
C115 O9 C118 K2 151.9(9) . . . . ?
C115 O9 C118 C117 53.8(10) . . . . ?
C115 C116 C117 C118 27.3(18) . . . . ?
C116 C117 C118 K2 -110.8(13) . . . . ?
C116 C117 C118 O9 -51.3(13) . . . . ?
C118 O9 C115 C116 -36.9(14) . . . . ?
O509 C615 C616 C617 30.3(8) . . . . ?
C615 O509 C618 C617 59.4(7) . . . . ?
C615 C616 C617 C618 1.2(8) . . . . ?
C616 C617 C618 O509 -37.4(8) . . . . ?
C618 O509 C615 C616 -58.4(9) . . . . ?
K3 O6 C83 C84 98.1(3) . . . . ?
K3 O6 C83 C88 -85.3(2) . . . . ?
K3 C69 C70 C54 98.2(2) . . . . ?
K3 C69 C70 C71 -79.7(3) . . . . ?
K3 C69 C74 C73 75.2(3) . . . . ?
K3 C69 C74 C75 -101.5(3) . . . . ?
K3 C70 C71 C72 -72.5(3) . . . . ?
K3 C71 C72 C73 -60.7(3) . . . . ?
K3 C71 C72 C79 123.3(5) . . . . ?
K3 C71 C72 C579 117.4(6) . . . . ?
K3 C73 C74 C69 -62.9(3) . . . . ?
K3 C73 C74 C75 113.8(3) . . . . ?
K3 C74 C75 C76 -11.5(3) . . . . ?
K3 C74 C75 C77 -131.9(2) . . . . ?
K3 C74 C75 C78 107.8(3) . . . . ?
K3 C83 C84 C85 -113.7(3) . . . . ?
K3 C83 C84 C89 70.3(3) . . . . ?
K3 C83 C88 C54 -63.7(2) . . . . ?
K3 C83 C88 C87 120.1(2) . . . . ?
K3 O10 C119 C120 -149.7(3) . . . . ?
K3 O10 C122 C121 165.3(3) . . . . ?
K3 C119 C120 C121 -67.7(5) . . . . ?
K3 O11 C123 C124 142.2(3) . . . . ?
K3 O11 C126 C125 -123.1(3) . . . . ?
O10 C119 C120 C121 -30.5(4) . . . . ?
C119 O10 C122 C121 4.5(4) . . . . ?
C119 C120 C121 C122 32.0(4) . . . . ?
C120 C121 C122 O10 -23.2(4) . . . . ?
C122 O10 C119 K3 166.3(4) . . . . ?
C122 O10 C119 C120 16.6(5) . . . . ?
O11 C123 C124 C125 -9.0(5) . . . . ?
C123 O11 C126 C125 29.3(4) . . . . ?
C123 C124 C125 C126 25.9(5) . . . . ?
C124 C125 C126 O11 -34.0(5) . . . . ?
C126 O11 C123 C124 -12.9(5) . . . . ?
K4 C2 C3 C4 -78.4(3) 4_676 . . . ?
K4 C2 C3 C8 101.2(3) 4_676 . . . ?
K4 C2 C7 C1 -92.9(2) 4_676 . . . ?
K4 C2 C7 C6 82.6(3) 4_676 . . . ?
K4 C3 C4 C5 -67.5(3) 4_676 . . . ?
K4 C3 C8 C9 20.2(3) 4_676 . . . ?
K4 C3 C8 C10 141.4(2) 4_676 . . . ?
K4 C3 C8 C11 -99.5(3) 4_676 . . . ?
K4 C30 C31 C32 65.4(3) 4_676 . . . ?
K4 C30 C31 C36 -113.7(3) 4_676 . . . ?
K4 C30 C35 C1 103.8(3) 4_676 . . . ?
K4 C30 C35 C34 -70.8(3) 4_676 . . . ?
K4 C31 C32 C33 65.2(3) 4_676 . . . ?
K4 C31 C36 C37 -31.9(3) 4_676 . . . ?
K4 C31 C36 C38 -152.5(2) 4_676 . . . ?
K4 C31 C36 C39 87.4(3) 4_676 . . . ?
K4 C32 C33 C34 64.7(3) 4_676 . . . ?
K4 C32 C33 C40 -113.4(3) 4_676 . . . ?
K4 C33 C34 C35 69.8(3) 4_676 . . . ?
K4 C33 C40 C41 143.7(3) 4_676 . . . ?
K4 C33 C40 C42 25.2(4) 4_676 . . . ?
K4 C33 C40 C43 -96.1(3) 4_676 . . . ?
K4 C34 C35 C1 -98.7(3) 4_676 . . . ?
K4 C34 C35 C30 75.6(3) 4_676 . . . ?
K4 C97 C98 Ti2 175.86(12) . . . . ?
K4 C97 C98 C99 -76.4(3) . . . . ?
K4 C97 C106 C101 70.8(3) . . . . ?
K4 C97 C106 C105 -109.4(3) . . . . ?
K4 C98 C99 C100 -76.3(3) . . . . ?
K4 C98 C99 K2 179.39(13) . . . . ?
K4 C99 C100 C101 -62.9(3) . . . . ?
K4 C100 C101 C102 117.7(3) . . . . ?
K4 C100 C101 C106 -60.5(3) . . . . ?
K4 C101 C102 C103 -85.8(4) . . . . ?
K4 C101 C106 C97 -65.2(3) . . . . ?
K4 C101 C106 C105 114.9(3) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.079
_oxdiff_exptl_absorpt_empirical_full_min 0.938
