# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_o3ctinme_co2
_database_code_depnum_ccdc_archive 'CCDC 2350641'
loop_
_audit_author_name
_audit_author_address
'Yutaka Ishida'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2024-04-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         'C130 H190 K2 N2 O24 Ti2, 1[C6H6], 2[C4H8O]'
_chemical_formula_sum            'C144 H212 K2 N2 O26 Ti2'
_chemical_formula_weight         2561.14

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4520(4)
_cell_length_b                   22.8729(7)
_cell_length_c                   23.7434(8)
_cell_angle_alpha                101.621(3)
_cell_angle_beta                 94.411(3)
_cell_angle_gamma                90.086(3)
_cell_volume                     7133.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22592
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.1010
_cell_measurement_theta_min      2.4170
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       plate
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_unetI/netI     0.1959
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            89349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_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         2.593
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.1429
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 0.999
_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       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0220070000
_diffrn_orient_matrix_UB_12      0.0002084000
_diffrn_orient_matrix_UB_13      -0.0261658000
_diffrn_orient_matrix_UB_21      0.0440435000
_diffrn_orient_matrix_UB_22      0.0131890000
_diffrn_orient_matrix_UB_23      0.0158516000
_diffrn_orient_matrix_UB_31      0.0193269000
_diffrn_orient_matrix_UB_32      -0.0287860000
_diffrn_orient_matrix_UB_33      0.0002701000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14658
_reflns_number_total             32875
_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 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1527
_refine_ls_number_reflns         32875
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.2061
_refine_ls_R_factor_gt           0.0907
_refine_ls_restrained_S_all      0.999
_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)+(0.1024P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2396
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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 0.73154(5) 0.33298(3) 0.69524(3) 0.02249(19) Uani 1 1 d . . . . .
Ti2 Ti 0.73252(5) 0.17774(3) 0.35807(3) 0.02300(19) Uani 1 1 d . . . . .
K1 K 0.30892(7) 0.50220(4) 0.73714(4) 0.0317(2) Uani 1 1 d . . . . .
K2 K 0.73730(8) 0.02059(4) 0.68658(5) 0.0394(3) Uani 1 1 d . . . . .
O1 O 0.6497(2) 0.34661(13) 0.61944(12) 0.0338(8) Uani 1 1 d . . . . .
O2 O 0.7455(2) 0.26936(12) 0.61455(12) 0.0283(7) Uani 1 1 d . . . . .
O3 O 0.6902(2) 0.14965(12) 0.43421(12) 0.0295(7) Uani 1 1 d . . . . .
O4 O 0.7303(2) 0.24336(13) 0.43906(13) 0.0344(8) Uani 1 1 d . . . . .
O5 O 0.8709(2) 0.33604(13) 0.70557(13) 0.0301(7) Uani 1 1 d . . . . .
O6 O 0.6938(2) 0.41402(11) 0.71933(12) 0.0237(7) Uani 1 1 d . . . . .
O7 O 0.64722(19) 0.27069(11) 0.70897(12) 0.0226(6) Uani 1 1 d . . . . .
O8 O 0.7878(2) 0.10123(13) 0.34223(13) 0.0350(8) Uani 1 1 d . . . . .
O9 O 0.5984(2) 0.19643(12) 0.34300(12) 0.0273(7) Uani 1 1 d . . . . .
O10 O 0.8265(2) 0.23087(13) 0.34173(13) 0.0317(7) Uani 1 1 d . . . . .
O11 O 0.3042(2) 0.50140(14) 0.61844(14) 0.0386(8) Uani 1 1 d . . . . .
O13 O 0.3067(2) 0.60793(13) 0.69549(14) 0.0372(8) Uani 1 1 d . . . . .
O14 O 0.3781(2) 0.60923(13) 0.81029(13) 0.0343(8) Uani 1 1 d . . . . .
O15 O 0.3947(2) 0.50087(13) 0.84980(13) 0.0360(8) Uani 1 1 d . . . . .
O16 O 0.3737(2) 0.39375(13) 0.76778(14) 0.0357(8) Uani 1 1 d . . . . .
O17 O 0.3701(2) 0.40912(13) 0.65258(14) 0.0372(8) Uani 1 1 d . . . . .
O18 O 0.1458(2) 0.51235(16) 0.79766(15) 0.0475(9) Uani 1 1 d D . . . .
O19 O 0.5940(2) 0.01179(13) 0.76860(14) 0.0417(9) Uani 1 1 d . . . . .
O20 O 0.5618(2) -0.04345(14) 0.65213(14) 0.0393(8) Uani 1 1 d . . . . .
O21 O 0.6933(3) -0.02748(16) 0.56620(15) 0.0533(10) Uani 1 1 d . . . . .
O22 O 0.7734(3) 0.08760(15) 0.60294(16) 0.0491(9) Uani 1 1 d . . . . .
O23 O 0.8567(3) 0.12107(16) 0.71661(17) 0.0609(11) Uani 1 1 d D . . . .
O24 O 0.7324(3) 0.09262(14) 0.79911(15) 0.0489(10) Uani 1 1 d D . . . .
O25 O 0.8654(3) -0.04363(19) 0.7387(2) 0.0823(14) Uani 1 1 d D . . . .
N1 N 0.6387(3) 0.27722(16) 0.53705(16) 0.0354(10) Uani 1 1 d . . . . .
N2 N 0.6530(3) 0.21733(16) 0.51309(15) 0.0332(9) Uani 1 1 d . . . . .
C1 C 0.5599(5) 0.3070(2) 0.5100(2) 0.0622(18) Uani 1 1 d . . . . .
H1A H 0.576896 0.310261 0.471372 0.093 Uiso 1 1 calc R U . . .
H1B H 0.551709 0.346998 0.533276 0.093 Uiso 1 1 calc R U . . .
H1C H 0.497570 0.283979 0.507073 0.093 Uiso 1 1 calc R U . . .
C1A C 0.9596(18) -0.1211(11) 0.7490(11) 0.113(10) Uani 0.367(18) 1 d D U P A 2
H1AA H 0.967595 -0.162606 0.754532 0.135 Uiso 0.367(18) 1 calc R U P A 2
H1AB H 0.997259 -0.114576 0.716509 0.135 Uiso 0.367(18) 1 calc R U P A 2
C1B C 0.8119(12) 0.1371(8) 0.8164(6) 0.044(5) Uani 0.443(13) 1 d D U P B 2
H1BA H 0.874920 0.117777 0.826220 0.053 Uiso 0.443(13) 1 calc R U P B 2
H1BB H 0.795006 0.166667 0.850661 0.053 Uiso 0.443(13) 1 calc R U P B 2
C2 C 0.5927(4) 0.1747(2) 0.5346(2) 0.0468(14) Uani 1 1 d . . . . .
H2A H 0.612472 0.176542 0.575562 0.070 Uiso 1 1 calc R U . . .
H2B H 0.603025 0.134306 0.512792 0.070 Uiso 1 1 calc R U . . .
H2C H 0.522087 0.184646 0.530022 0.070 Uiso 1 1 calc R U . . .
C3 C 0.6800(3) 0.29759(19) 0.59121(19) 0.0271(10) Uani 1 1 d . . . . .
C4 C 0.6923(3) 0.2037(2) 0.46120(19) 0.0278(10) Uani 1 1 d . . . . .
C5 C 0.7530(3) 0.34307(17) 0.78987(18) 0.0231(10) Uani 1 1 d . . . . .
C6 C 0.9178(3) 0.32037(18) 0.7532(2) 0.0272(10) Uani 1 1 d . . . . .
C7 C 1.0182(3) 0.30249(18) 0.7560(2) 0.0320(11) Uani 1 1 d . . . . .
C8 C 1.0544(3) 0.28781(19) 0.8072(2) 0.0361(12) Uani 1 1 d . . . . .
H8 H 1.122155 0.276439 0.810324 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9999(3) 0.28833(18) 0.8542(2) 0.0306(11) Uani 1 1 d . . . . .
C10 C 0.9002(3) 0.30501(17) 0.84940(19) 0.0247(10) Uani 1 1 d . . . . .
H10 H 0.860078 0.305063 0.880645 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8594(3) 0.32133(17) 0.80017(19) 0.0237(10) Uani 1 1 d . . . . .
C12 C 1.0812(3) 0.3021(2) 0.7048(2) 0.0420(13) Uani 1 1 d . . . . .
C13 C 1.0348(4) 0.2627(2) 0.6482(2) 0.0532(15) Uani 1 1 d . . . . .
H13A H 1.071848 0.269026 0.615909 0.080 Uiso 1 1 calc R U . . .
H13B H 0.965017 0.273464 0.641694 0.080 Uiso 1 1 calc R U . . .
H13C H 1.038219 0.220593 0.651128 0.080 Uiso 1 1 calc R U . . .
C14 C 1.1861(3) 0.2765(2) 0.7155(3) 0.0618(17) Uani 1 1 d . . . . .
H14A H 1.179206 0.235946 0.722373 0.093 Uiso 1 1 calc R U . . .
H14B H 1.221656 0.301889 0.749189 0.093 Uiso 1 1 calc R U . . .
H14C H 1.223632 0.275574 0.681525 0.093 Uiso 1 1 calc R U . . .
C15 C 1.0949(4) 0.3662(2) 0.6962(2) 0.0517(15) Uani 1 1 d . . . . .
H15A H 1.129390 0.365654 0.661258 0.078 Uiso 1 1 calc R U . . .
H15B H 1.134497 0.389443 0.729603 0.078 Uiso 1 1 calc R U . . .
H15C H 1.029428 0.384327 0.692298 0.078 Uiso 1 1 calc R U . . .
C16 C 1.0430(3) 0.2731(2) 0.9115(2) 0.0423(13) Uani 1 1 d . . . . .
C17 C 0.9882(4) 0.2179(2) 0.9231(2) 0.0551(16) Uani 1 1 d . . . . .
H17A H 0.994648 0.184109 0.890937 0.083 Uiso 1 1 calc R U . . .
H17B H 0.917508 0.226772 0.926881 0.083 Uiso 1 1 calc R U . . .
H17C H 1.017711 0.207727 0.958869 0.083 Uiso 1 1 calc R U . . .
C18 C 1.1547(4) 0.2600(3) 0.9114(3) 0.0688(18) Uani 1 1 d . . . . .
H18A H 1.179319 0.252026 0.948986 0.103 Uiso 1 1 calc R U . . .
H18B H 1.190776 0.294482 0.903825 0.103 Uiso 1 1 calc R U . . .
H18C H 1.165425 0.224938 0.881197 0.103 Uiso 1 1 calc R U . . .
C19 C 1.0298(4) 0.3244(2) 0.9613(2) 0.0513(15) Uani 1 1 d . . . . .
H19A H 0.958590 0.330099 0.966216 0.077 Uiso 1 1 calc R U . . .
H19B H 1.058950 0.360900 0.953293 0.077 Uiso 1 1 calc R U . . .
H19C H 1.063362 0.315516 0.996631 0.077 Uiso 1 1 calc R U . . .
C20 C 0.7111(3) 0.44374(18) 0.77462(17) 0.0201(9) Uani 1 1 d . . . . .
C21 C 0.6976(3) 0.50600(18) 0.79167(19) 0.0235(10) Uani 1 1 d . . . . .
C22 C 0.7137(3) 0.53055(18) 0.85073(18) 0.0243(10) Uani 1 1 d . . . . .
H22 H 0.702822 0.571986 0.863411 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7447(3) 0.49738(18) 0.89171(18) 0.0254(10) Uani 1 1 d . . . . .
C24 C 0.7617(3) 0.43717(18) 0.87198(18) 0.0231(10) Uani 1 1 d . . . . .
H24 H 0.786897 0.414177 0.898894 0.028 Uiso 1 1 calc R U . . .
C25 C 0.7436(3) 0.40940(18) 0.81499(17) 0.0198(9) Uani 1 1 d . . . . .
C26 C 0.6692(3) 0.54463(18) 0.74730(19) 0.0279(10) Uani 1 1 d . . . . .
C27 C 0.5661(3) 0.5253(2) 0.7164(2) 0.0374(12) Uani 1 1 d . . . . .
H27A H 0.517122 0.526229 0.745057 0.056 Uiso 1 1 calc R U . . .
H27B H 0.569446 0.484669 0.693542 0.056 Uiso 1 1 calc R U . . .
H27C H 0.545950 0.552667 0.690866 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6634(4) 0.61091(19) 0.7753(2) 0.0449(14) Uani 1 1 d . . . . .
H28A H 0.615600 0.615918 0.804995 0.067 Uiso 1 1 calc R U . . .
H28B H 0.641544 0.633613 0.745858 0.067 Uiso 1 1 calc R U . . .
H28C H 0.729314 0.625571 0.793001 0.067 Uiso 1 1 calc R U . . .
C29 C 0.7469(4) 0.5385(2) 0.7024(2) 0.0421(13) Uani 1 1 d . . . . .
H29A H 0.812255 0.552163 0.721625 0.063 Uiso 1 1 calc R U . . .
H29B H 0.727395 0.562749 0.673844 0.063 Uiso 1 1 calc R U . . .
H29C H 0.750546 0.496522 0.682938 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7591(3) 0.52523(19) 0.95661(19) 0.0307(11) Uani 1 1 d . . . . .
C31 C 0.8656(3) 0.5167(2) 0.9795(2) 0.0403(12) Uani 1 1 d . . . . .
H31A H 0.880922 0.474078 0.971631 0.060 Uiso 1 1 calc R U . . .
H31B H 0.872986 0.532318 1.021243 0.060 Uiso 1 1 calc R U . . .
H31C H 0.911647 0.538176 0.960506 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7340(4) 0.5910(2) 0.9699(2) 0.0456(13) Uani 1 1 d . . . . .
H32A H 0.777778 0.613123 0.950198 0.068 Uiso 1 1 calc R U . . .
H32B H 0.743529 0.606284 1.011654 0.068 Uiso 1 1 calc R U . . .
H32C H 0.664342 0.596078 0.956581 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6877(4) 0.4927(2) 0.9890(2) 0.0510(15) Uani 1 1 d . . . . .
H33A H 0.618502 0.498401 0.975329 0.077 Uiso 1 1 calc R U . . .
H33B H 0.697470 0.509117 1.030514 0.077 Uiso 1 1 calc R U . . .
H33C H 0.702112 0.449937 0.981646 0.077 Uiso 1 1 calc R U . . .
C34 C 0.6233(3) 0.26641(17) 0.76217(18) 0.0219(9) Uani 1 1 d . . . . .
C35 C 0.5502(3) 0.22558(17) 0.77178(18) 0.0220(9) Uani 1 1 d . . . . .
C36 C 0.5302(3) 0.22830(18) 0.82881(19) 0.0266(10) Uani 1 1 d . . . . .
H36 H 0.481891 0.201105 0.836353 0.032 Uiso 1 1 calc R U . . .
C37 C 0.5763(3) 0.26823(18) 0.87555(18) 0.0253(10) Uani 1 1 d . . . . .
C38 C 0.6490(3) 0.30663(18) 0.86398(18) 0.0246(10) Uani 1 1 d . . . . .
H38 H 0.682106 0.334311 0.895001 0.029 Uiso 1 1 calc R U . . .
C39 C 0.6743(3) 0.30536(17) 0.80797(18) 0.0213(9) Uani 1 1 d . . . . .
C40 C 0.4958(3) 0.18006(18) 0.72205(18) 0.0241(10) Uani 1 1 d . . . . .
C41 C 0.5713(3) 0.13883(18) 0.69100(19) 0.0290(10) Uani 1 1 d . . . . .
H41A H 0.604112 0.115944 0.717630 0.044 Uiso 1 1 calc R U . . .
H41B H 0.621271 0.162578 0.677153 0.044 Uiso 1 1 calc R U . . .
H41C H 0.537160 0.111354 0.658149 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4200(3) 0.1417(2) 0.7440(2) 0.0384(12) Uani 1 1 d . . . . .
H42A H 0.386693 0.113650 0.711250 0.058 Uiso 1 1 calc R U . . .
H42B H 0.370251 0.167481 0.764110 0.058 Uiso 1 1 calc R U . . .
H42C H 0.454429 0.119393 0.770604 0.058 Uiso 1 1 calc R U . . .
C43 C 0.4394(3) 0.2122(2) 0.6792(2) 0.0362(12) Uani 1 1 d . . . . .
H43A H 0.486835 0.234577 0.662005 0.054 Uiso 1 1 calc R U . . .
H43B H 0.392031 0.239839 0.699406 0.054 Uiso 1 1 calc R U . . .
H43C H 0.403064 0.182834 0.648835 0.054 Uiso 1 1 calc R U . . .
C44 C 0.5501(4) 0.2716(2) 0.9376(2) 0.0376(12) Uani 1 1 d . . . . .
C45 C 0.6434(5) 0.2633(3) 0.9760(2) 0.0704(19) Uani 1 1 d . . . . .
H45A H 0.673019 0.224755 0.961061 0.106 Uiso 1 1 calc R U . . .
H45B H 0.625218 0.264439 1.015429 0.106 Uiso 1 1 calc R U . . .
H45C H 0.691704 0.295496 0.976270 0.106 Uiso 1 1 calc R U . . .
C46 C 0.4723(5) 0.2261(3) 0.9429(2) 0.085(2) Uani 1 1 d . . . . .
H46A H 0.409505 0.234075 0.922218 0.128 Uiso 1 1 calc R U . . .
H46B H 0.461846 0.228490 0.983711 0.128 Uiso 1 1 calc R U . . .
H46C H 0.494749 0.186028 0.926246 0.128 Uiso 1 1 calc R U . . .
C47 C 0.5087(5) 0.3334(2) 0.9620(2) 0.0630(17) Uani 1 1 d . . . . .
H47A H 0.556241 0.364420 0.957724 0.094 Uiso 1 1 calc R U . . .
H47B H 0.498595 0.336521 1.002896 0.094 Uiso 1 1 calc R U . . .
H47C H 0.444969 0.338556 0.940791 0.094 Uiso 1 1 calc R U . . .
C48 C 0.7150(3) 0.15486(18) 0.26071(18) 0.0238(10) Uani 1 1 d . . . . .
C49 C 0.7788(3) 0.06409(19) 0.28968(19) 0.0284(10) Uani 1 1 d . . . . .
C50 C 0.8043(3) 0.00362(19) 0.2818(2) 0.0316(11) Uani 1 1 d . . . . .
C51 C 0.7918(4) -0.0290(2) 0.2258(2) 0.0361(12) Uani 1 1 d . . . . .
H51 H 0.809643 -0.069816 0.219142 0.043 Uiso 1 1 calc R U . . .
C52 C 0.7552(4) -0.0061(2) 0.1789(2) 0.0355(12) Uani 1 1 d . . . . .
C53 C 0.7280(3) 0.05340(19) 0.1898(2) 0.0312(11) Uani 1 1 d . . . . .
H53 H 0.701303 0.070252 0.158556 0.037 Uiso 1 1 calc R U . . .
C54 C 0.7385(3) 0.08931(18) 0.24485(18) 0.0256(10) Uani 1 1 d . . . . .
C55 C 0.8474(4) -0.0231(2) 0.3331(2) 0.0425(13) Uani 1 1 d . . . . .
C56 C 0.9459(4) 0.0089(2) 0.3586(2) 0.0525(15) Uani 1 1 d . . . . .
H56A H 0.994387 0.002821 0.329288 0.079 Uiso 1 1 calc R U . . .
H56B H 0.971805 -0.007381 0.391836 0.079 Uiso 1 1 calc R U . . .
H56C H 0.934280 0.051695 0.370922 0.079 Uiso 1 1 calc R U . . .
C57 C 0.8680(4) -0.0903(2) 0.3145(2) 0.0514(15) Uani 1 1 d . . . . .
H57A H 0.805301 -0.111933 0.300129 0.077 Uiso 1 1 calc R U . . .
H57B H 0.897776 -0.105320 0.347710 0.077 Uiso 1 1 calc R U . . .
H57C H 0.914171 -0.096285 0.283942 0.077 Uiso 1 1 calc R U . . .
C58 C 0.7728(4) -0.0161(2) 0.3788(2) 0.0469(14) Uani 1 1 d . . . . .
H58A H 0.757714 0.026186 0.391114 0.070 Uiso 1 1 calc R U . . .
H58B H 0.801303 -0.031646 0.411989 0.070 Uiso 1 1 calc R U . . .
H58C H 0.711446 -0.038493 0.362744 0.070 Uiso 1 1 calc R U . . .
C59 C 0.7489(4) -0.0452(2) 0.1187(2) 0.0452(14) Uani 1 1 d . . . . .
C60 C 0.6829(5) -0.0994(2) 0.1155(2) 0.0619(17) Uani 1 1 d . . . . .
H60A H 0.705819 -0.120444 0.146040 0.093 Uiso 1 1 calc R U . . .
H60B H 0.686091 -0.126118 0.077806 0.093 Uiso 1 1 calc R U . . .
H60C H 0.613984 -0.086840 0.120467 0.093 Uiso 1 1 calc R U . . .
C61 C 0.8552(5) -0.0677(3) 0.1051(3) 0.0687(18) Uani 1 1 d . . . . .
H61A H 0.899844 -0.033475 0.106558 0.103 Uiso 1 1 calc R U . . .
H61B H 0.852319 -0.093213 0.066484 0.103 Uiso 1 1 calc R U . . .
H61C H 0.880397 -0.090711 0.133669 0.103 Uiso 1 1 calc R U . . .
C62 C 0.7131(5) -0.0123(2) 0.0726(2) 0.0553(16) Uani 1 1 d . . . . .
H62A H 0.643904 -0.000392 0.077735 0.083 Uiso 1 1 calc R U . . .
H62B H 0.716713 -0.038412 0.034632 0.083 Uiso 1 1 calc R U . . .
H62C H 0.755196 0.023254 0.075269 0.083 Uiso 1 1 calc R U . . .
C63 C 0.5518(3) 0.19297(17) 0.28936(18) 0.0233(10) Uani 1 1 d . . . . .
C64 C 0.4536(3) 0.21173(18) 0.28158(19) 0.0246(10) Uani 1 1 d . . . . .
C65 C 0.4140(3) 0.20538(19) 0.22461(19) 0.0292(11) Uani 1 1 d . . . . .
H65 H 0.346970 0.216830 0.218014 0.035 Uiso 1 1 calc R U . . .
C66 C 0.4665(3) 0.1833(2) 0.1769(2) 0.0329(11) Uani 1 1 d . . . . .
C67 C 0.5655(3) 0.16603(19) 0.18722(19) 0.0311(11) Uani 1 1 d . . . . .
H67 H 0.603374 0.150829 0.155496 0.037 Uiso 1 1 calc R U . . .
C68 C 0.6089(3) 0.17080(18) 0.24334(19) 0.0244(10) Uani 1 1 d . . . . .
C69 C 0.3951(3) 0.23918(19) 0.33310(19) 0.0284(10) Uani 1 1 d . . . . .
C70 C 0.3891(4) 0.1961(2) 0.3748(2) 0.0406(13) Uani 1 1 d . . . . .
H70A H 0.354486 0.159164 0.354675 0.061 Uiso 1 1 calc R U . . .
H70B H 0.352498 0.214755 0.407661 0.061 Uiso 1 1 calc R U . . .
H70C H 0.456690 0.186835 0.388592 0.061 Uiso 1 1 calc R U . . .
C71 C 0.4472(3) 0.2977(2) 0.3652(2) 0.0353(11) Uani 1 1 d . . . . .
H71A H 0.516485 0.289706 0.376884 0.053 Uiso 1 1 calc R U . . .
H71B H 0.412330 0.314176 0.399477 0.053 Uiso 1 1 calc R U . . .
H71C H 0.445977 0.326467 0.339651 0.053 Uiso 1 1 calc R U . . .
C72 C 0.2891(3) 0.2549(2) 0.3147(2) 0.0410(13) Uani 1 1 d . . . . .
H72A H 0.291102 0.282436 0.288073 0.062 Uiso 1 1 calc R U . . .
H72B H 0.255716 0.273956 0.348798 0.062 Uiso 1 1 calc R U . . .
H72C H 0.252226 0.218453 0.295451 0.062 Uiso 1 1 calc R U . . .
C73 C 0.4181(4) 0.1802(2) 0.1160(2) 0.0424(13) Uani 1 1 d . . . . .
C74 C 0.4033(5) 0.2433(3) 0.1061(2) 0.072(2) Uani 1 1 d . . . . .
H74A H 0.373994 0.241746 0.066683 0.108 Uiso 1 1 calc R U . . .
H74B H 0.467832 0.264468 0.111417 0.108 Uiso 1 1 calc R U . . .
H74C H 0.358514 0.264467 0.133666 0.108 Uiso 1 1 calc R U . . .
C75 C 0.3159(4) 0.1468(3) 0.1097(3) 0.0693(19) Uani 1 1 d . . . . .
H75A H 0.272240 0.168716 0.137610 0.104 Uiso 1 1 calc R U . . .
H75B H 0.326050 0.106549 0.117119 0.104 Uiso 1 1 calc R U . . .
H75C H 0.284959 0.144209 0.070553 0.104 Uiso 1 1 calc R U . . .
C76 C 0.4790(4) 0.1450(2) 0.0697(2) 0.0506(15) Uani 1 1 d . . . . .
H76A H 0.441358 0.140427 0.032015 0.076 Uiso 1 1 calc R U . . .
H76B H 0.492885 0.105451 0.078198 0.076 Uiso 1 1 calc R U . . .
H76C H 0.542041 0.166265 0.069023 0.076 Uiso 1 1 calc R U . . .
C77 C 0.8496(3) 0.23136(18) 0.28716(19) 0.0246(10) Uani 1 1 d . . . . .
C78 C 0.9260(3) 0.26948(19) 0.2763(2) 0.0303(11) Uani 1 1 d . . . . .
C79 C 0.9401(3) 0.2671(2) 0.2187(2) 0.0327(11) Uani 1 1 d . . . . .
H79 H 0.989927 0.292700 0.209927 0.039 Uiso 1 1 calc R U . . .
C80 C 0.8865(3) 0.2300(2) 0.1727(2) 0.0315(11) Uani 1 1 d . . . . .
C81 C 0.8136(3) 0.19298(18) 0.1860(2) 0.0286(10) Uani 1 1 d . . . . .
H81 H 0.776695 0.166461 0.155591 0.034 Uiso 1 1 calc R U . . .
C82 C 0.7936(3) 0.19385(18) 0.24255(18) 0.0237(10) Uani 1 1 d . . . . .
C83 C 0.9890(3) 0.3092(2) 0.3255(2) 0.0363(12) Uani 1 1 d . . . . .
C84 C 1.0401(3) 0.2699(2) 0.3649(2) 0.0373(12) Uani 1 1 d . . . . .
H84A H 0.989198 0.250983 0.382989 0.056 Uiso 1 1 calc R U . . .
H84B H 1.084622 0.294864 0.394846 0.056 Uiso 1 1 calc R U . . .
H84C H 1.078811 0.239052 0.341754 0.056 Uiso 1 1 calc R U . . .
C85 C 0.9217(4) 0.3555(2) 0.3612(2) 0.0504(15) Uani 1 1 d . . . . .
H85A H 0.890672 0.380873 0.336378 0.076 Uiso 1 1 calc R U . . .
H85B H 0.962419 0.380258 0.393229 0.076 Uiso 1 1 calc R U . . .
H85C H 0.869734 0.334477 0.376507 0.076 Uiso 1 1 calc R U . . .
C86 C 1.0698(4) 0.3436(2) 0.3035(2) 0.0468(14) Uani 1 1 d . . . . .
H86A H 1.111423 0.315472 0.279218 0.070 Uiso 1 1 calc R U . . .
H86B H 1.111366 0.366417 0.336346 0.070 Uiso 1 1 calc R U . . .
H86C H 1.038723 0.371004 0.280834 0.070 Uiso 1 1 calc R U . . .
C87 C 0.9109(4) 0.2310(2) 0.1109(2) 0.0415(13) Uani 1 1 d . . . . .
C88 C 1.0219(4) 0.2169(3) 0.1042(2) 0.0671(18) Uani 1 1 d . . . . .
H88A H 1.063213 0.246519 0.131815 0.101 Uiso 1 1 calc R U . . .
H88B H 1.037634 0.218370 0.064888 0.101 Uiso 1 1 calc R U . . .
H88C H 1.035404 0.177002 0.111712 0.101 Uiso 1 1 calc R U . . .
C89 C 0.8892(5) 0.2922(3) 0.0974(3) 0.0682(18) Uani 1 1 d . . . . .
H89A H 0.818135 0.300571 0.100174 0.102 Uiso 1 1 calc R U . . .
H89B H 0.906860 0.292892 0.058211 0.102 Uiso 1 1 calc R U . . .
H89C H 0.928748 0.322702 0.125040 0.102 Uiso 1 1 calc R U . . .
C90 C 0.8485(4) 0.1845(3) 0.0664(2) 0.0669(18) Uani 1 1 d . . . . .
H90A H 0.865092 0.144341 0.072296 0.100 Uiso 1 1 calc R U . . .
H90B H 0.863108 0.188020 0.027382 0.100 Uiso 1 1 calc R U . . .
H90C H 0.777432 0.191397 0.071050 0.100 Uiso 1 1 calc R U . . .
C91 C 0.2791(4) 0.5548(2) 0.5983(2) 0.0440(13) Uani 1 1 d . . . . .
H91A H 0.206168 0.560827 0.597671 0.053 Uiso 1 1 calc R U . . .
H91B H 0.299514 0.551957 0.558641 0.053 Uiso 1 1 calc R U . . .
C92 C 0.3326(4) 0.6058(2) 0.6384(2) 0.0435(13) Uani 1 1 d . . . . .
H92A H 0.405532 0.600882 0.636726 0.052 Uiso 1 1 calc R U . . .
H92B H 0.314503 0.643682 0.626409 0.052 Uiso 1 1 calc R U . . .
C93 C 0.3470(4) 0.6602(2) 0.7336(2) 0.0416(13) Uani 1 1 d . . . . .
H93A H 0.317349 0.696233 0.722392 0.050 Uiso 1 1 calc R U . . .
H93B H 0.420052 0.662424 0.731407 0.050 Uiso 1 1 calc R U . . .
C94 C 0.3243(4) 0.6578(2) 0.7928(2) 0.0445(14) Uani 1 1 d . . . . .
H94A H 0.344396 0.695844 0.819316 0.053 Uiso 1 1 calc R U . . .
H94B H 0.251737 0.651475 0.794184 0.053 Uiso 1 1 calc R U . . .
C95 C 0.3699(4) 0.6053(2) 0.8682(2) 0.0398(12) Uani 1 1 d . . . . .
H95A H 0.299714 0.596768 0.874174 0.048 Uiso 1 1 calc R U . . .
H95B H 0.390695 0.643721 0.893946 0.048 Uiso 1 1 calc R U . . .
C96 C 0.4349(4) 0.5565(2) 0.8820(2) 0.0391(12) Uani 1 1 d . . . . .
H96A H 0.503633 0.562579 0.871780 0.047 Uiso 1 1 calc R U . . .
H96B H 0.437335 0.556723 0.923855 0.047 Uiso 1 1 calc R U . . .
C97 C 0.4547(3) 0.4513(2) 0.8567(2) 0.0394(12) Uani 1 1 d . . . . .
H97A H 0.468687 0.450973 0.898212 0.047 Uiso 1 1 calc R U . . .
H97B H 0.518973 0.453882 0.839599 0.047 Uiso 1 1 calc R U . . .
C98 C 0.3988(4) 0.3959(2) 0.8270(2) 0.0413(13) Uani 1 1 d . . . . .
H98A H 0.439746 0.360870 0.831253 0.050 Uiso 1 1 calc R U . . .
H98B H 0.336781 0.392911 0.846274 0.050 Uiso 1 1 calc R U . . .
C99 C 0.4553(3) 0.3775(2) 0.7326(2) 0.0383(12) Uani 1 1 d . . . . .
H99A H 0.492035 0.344205 0.744991 0.046 Uiso 1 1 calc R U . . .
H99B H 0.501930 0.411899 0.736866 0.046 Uiso 1 1 calc R U . . .
C100 C 0.4154(4) 0.3590(2) 0.6714(2) 0.0439(13) Uani 1 1 d . . . . .
H10A H 0.470152 0.344149 0.647079 0.053 Uiso 1 1 calc R U . . .
H10B H 0.365416 0.326392 0.667700 0.053 Uiso 1 1 calc R U . . .
C101 C 0.3200(4) 0.3974(2) 0.5994(2) 0.0438(13) Uani 1 1 d . . . . .
C102 C 0.3028(4) 0.3424(3) 0.5632(3) 0.0638(17) Uani 1 1 d . . . . .
H102 H 0.328110 0.307565 0.574764 0.077 Uiso 1 1 calc R U . . .
C103 C 0.2493(6) 0.3374(3) 0.5104(3) 0.093(3) Uani 1 1 d . . . . .
H103 H 0.239755 0.299475 0.485419 0.111 Uiso 1 1 calc R U . . .
C104 C 0.2101(6) 0.3871(4) 0.4943(3) 0.103(3) Uani 1 1 d . . . . .
H104 H 0.172017 0.383319 0.458332 0.124 Uiso 1 1 calc R U . . .
C105 C 0.2250(5) 0.4427(3) 0.5294(3) 0.074(2) Uani 1 1 d . . . . .
H105 H 0.196319 0.476807 0.517978 0.089 Uiso 1 1 calc R U . . .
C106 C 0.2815(4) 0.4485(2) 0.5812(2) 0.0477(14) Uani 1 1 d . . . . .
C107 C 0.0492(4) 0.5286(3) 0.7781(3) 0.0557(16) Uani 1 1 d . . . . .
H10C H 0.040428 0.519178 0.735467 0.067 Uiso 1 1 calc R U . . .
H10D H 0.039152 0.571888 0.791640 0.067 Uiso 1 1 calc R U . . .
C108 C -0.0234(5) 0.4927(4) 0.8032(3) 0.101(3) Uani 1 1 d . . . . .
H10E H -0.076298 0.518709 0.820787 0.122 Uiso 1 1 calc R U . . .
H10F H -0.055105 0.460724 0.772704 0.122 Uiso 1 1 calc R U . . .
C109 C 0.0334(4) 0.4671(3) 0.8469(2) 0.0557(15) Uani 1 1 d D . . . .
H10G H 0.039207 0.423358 0.834005 0.067 Uiso 0.61(4) 1 calc R U P C 1
H10H H 0.001219 0.475247 0.883761 0.067 Uiso 0.61(4) 1 calc R U P C 1
H10I H 0.011232 0.425330 0.844778 0.067 Uiso 0.39(4) 1 calc R U P C 2
H10J H 0.023548 0.490361 0.885941 0.067 Uiso 0.39(4) 1 calc R U P C 2
C110 C 0.1332(10) 0.4972(12) 0.8536(6) 0.056(5) Uani 0.61(4) 1 d D U P C 1
H11A H 0.135307 0.533620 0.884379 0.067 Uiso 0.61(4) 1 calc R U P C 1
H11B H 0.186219 0.470100 0.863316 0.067 Uiso 0.61(4) 1 calc R U P C 1
C111 C 0.7833(9) 0.1512(5) 0.8057(7) 0.049(4) Uani 0.557(13) 1 d D U P B 1
H11C H 0.795399 0.169906 0.847091 0.059 Uiso 0.557(13) 1 calc R U P B 1
H11D H 0.741424 0.178192 0.786509 0.059 Uiso 0.557(13) 1 calc R U P B 1
C112 C 0.8793(8) 0.1409(5) 0.7788(4) 0.046(3) Uani 0.557(13) 1 d D U P B 1
H11E H 0.919937 0.178212 0.786863 0.055 Uiso 0.557(13) 1 calc R U P B 1
H11F H 0.917500 0.110050 0.794568 0.055 Uiso 0.557(13) 1 calc R U P B 1
C113 C 0.8476(4) 0.1616(2) 0.6789(3) 0.0563(16) Uani 1 1 d . . . . .
H11G H 0.901642 0.192184 0.689394 0.068 Uiso 1 1 calc R U . . .
H11H H 0.783000 0.182062 0.682731 0.068 Uiso 1 1 calc R U . . .
C114 C 0.8536(4) 0.1298(3) 0.6192(3) 0.0574(16) Uani 1 1 d . . . . .
H11I H 0.850561 0.158652 0.593227 0.069 Uiso 1 1 calc R U . . .
H11J H 0.917942 0.108864 0.615534 0.069 Uiso 1 1 calc R U . . .
C115 C 0.7739(4) 0.0568(3) 0.5457(2) 0.0521(15) Uani 1 1 d . . . . .
H11K H 0.835598 0.033394 0.540503 0.062 Uiso 1 1 calc R U . . .
H11L H 0.771655 0.085346 0.519422 0.062 Uiso 1 1 calc R U . . .
C116 C 0.6839(4) 0.0157(2) 0.5323(2) 0.0568(16) Uani 1 1 d . . . . .
H11M H 0.622688 0.038809 0.540392 0.068 Uiso 1 1 calc R U . . .
H11N H 0.678811 -0.003752 0.490913 0.068 Uiso 1 1 calc R U . . .
C117 C 0.6106(4) -0.0690(3) 0.5561(2) 0.0551(16) Uani 1 1 d . . . . .
H11O H 0.634345 -0.108042 0.563229 0.066 Uiso 1 1 calc R U . . .
H11P H 0.584821 -0.074810 0.515175 0.066 Uiso 1 1 calc R U . . .
C118 C 0.5272(4) -0.0491(2) 0.5934(2) 0.0499(15) Uani 1 1 d . . . . .
H11Q H 0.502297 -0.010290 0.586518 0.060 Uiso 1 1 calc R U . . .
H11R H 0.471489 -0.078654 0.583721 0.060 Uiso 1 1 calc R U . . .
C119 C 0.4825(4) -0.0330(2) 0.6897(2) 0.0459(14) Uani 1 1 d . . . . .
H11S H 0.429457 -0.063709 0.676015 0.055 Uiso 1 1 calc R U . . .
H11T H 0.453463 0.006490 0.688182 0.055 Uiso 1 1 calc R U . . .
C120 C 0.5172(4) -0.0345(2) 0.7499(2) 0.0493(14) Uani 1 1 d . . . . .
H12A H 0.461002 -0.026996 0.774816 0.059 Uiso 1 1 calc R U . . .
H12B H 0.544753 -0.074112 0.752238 0.059 Uiso 1 1 calc R U . . .
C121 C 0.6160(4) 0.0282(2) 0.8260(2) 0.0489(14) Uani 1 1 d . . . . .
C122 C 0.5716(5) 0.0051(3) 0.8677(3) 0.0630(17) Uani 1 1 d . . . . .
H122 H 0.521138 -0.025029 0.856329 0.076 Uiso 1 1 calc R U . . .
C123 C 0.5994(6) 0.0250(3) 0.9255(3) 0.092(2) Uani 1 1 d . . . . .
H123 H 0.568717 0.008572 0.953695 0.110 Uiso 1 1 calc R U . . .
C124 C 0.6730(6) 0.0695(4) 0.9423(3) 0.102(3) Uani 1 1 d . . . . .
H124 H 0.690625 0.084851 0.982093 0.122 Uiso 1 1 calc R U . . .
C125 C 0.7205(6) 0.0913(3) 0.9004(3) 0.096(3) Uani 1 1 d . . . . .
H125 H 0.773816 0.119447 0.911917 0.116 Uiso 1 1 calc R U . . .
C126 C 0.6918(4) 0.0729(2) 0.8431(2) 0.0517(15) Uani 1 1 d . . . . .
C127 C 0.8907(14) -0.1044(4) 0.7135(5) 0.095(6) Uani 0.633(18) 1 d D U P A 1
H12C H 0.947758 -0.105856 0.689323 0.114 Uiso 0.633(18) 1 calc R U P A 1
H12D H 0.833133 -0.126854 0.690644 0.114 Uiso 0.633(18) 1 calc R U P A 1
C128 C 0.9197(12) -0.1278(5) 0.7720(6) 0.081(5) Uani 0.633(18) 1 d D U P A 1
H12E H 0.860547 -0.132484 0.793154 0.098 Uiso 0.633(18) 1 calc R U P A 1
H12F H 0.956299 -0.165778 0.764795 0.098 Uiso 0.633(18) 1 calc R U P A 1
C129 C 0.9851(5) -0.0767(3) 0.8023(3) 0.084(2) Uani 1 1 d D . . . .
H12G H 0.992218 -0.075366 0.844302 0.100 Uiso 0.633(18) 1 calc R U P A 1
H12H H 1.052099 -0.079710 0.787453 0.100 Uiso 0.633(18) 1 calc R U P A 1
H12I H 1.058055 -0.069681 0.809163 0.100 Uiso 0.367(18) 1 calc R U P A 2
H12J H 0.959550 -0.089100 0.836125 0.100 Uiso 0.367(18) 1 calc R U P A 2
C130 C 0.9333(6) -0.0227(3) 0.7895(3) 0.084(2) Uani 1 1 d . . . . .
H13D H 0.896022 -0.003554 0.822465 0.101 Uiso 1 1 calc R U . . .
H13E H 0.982096 0.006584 0.781792 0.101 Uiso 1 1 calc R U . . .
C131 C 0.8428(15) -0.1025(8) 0.7421(14) 0.099(8) Uani 0.367(18) 1 d D U P A 2
H13F H 0.806591 -0.125194 0.706460 0.118 Uiso 0.367(18) 1 calc R U P A 2
H13G H 0.806381 -0.105263 0.776143 0.118 Uiso 0.367(18) 1 calc R U P A 2
C132 C 0.1401(11) 0.4691(14) 0.8351(13) 0.059(7) Uani 0.39(4) 1 d D U P C 2
H13H H 0.182766 0.482128 0.871350 0.071 Uiso 0.39(4) 1 calc R U P C 2
H13I H 0.161858 0.429351 0.815486 0.071 Uiso 0.39(4) 1 calc R U P C 2
C133 C 0.8233(10) 0.1664(5) 0.7682(5) 0.040(4) Uani 0.443(13) 1 d D U P B 2
H13J H 0.873431 0.199180 0.779677 0.048 Uiso 0.443(13) 1 calc R U P B 2
H13K H 0.759055 0.183736 0.757249 0.048 Uiso 0.443(13) 1 calc R U P B 2


_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 2.114(3) . ?
Ti1 O2 2.181(3) . ?
Ti1 O5 1.871(3) . ?
Ti1 O6 1.908(3) . ?
Ti1 O7 1.914(3) . ?
Ti1 C5 2.208(4) . ?
Ti2 O3 2.152(3) . ?
Ti2 O4 2.190(3) . ?
Ti2 O8 1.881(3) . ?
Ti2 O9 1.879(3) . ?
Ti2 O10 1.867(3) . ?
Ti2 C48 2.259(4) . ?
K1 O11 2.811(3) . ?
K1 O13 2.790(3) . ?
K1 O14 2.812(3) . ?
K1 O15 2.837(3) . ?
K1 O16 2.842(3) . ?
K1 O17 2.789(3) . ?
K1 O18 2.699(3) . ?
K2 O19 2.878(4) . ?
K2 O20 2.756(3) . ?
K2 O21 2.864(4) . ?
K2 O22 2.811(3) . ?
K2 O23 2.743(4) . ?
K2 O24 2.848(4) . ?
K2 O25 2.659(4) . ?
O1 C3 1.270(5) . ?
O2 C3 1.254(5) . ?
O3 C4 1.271(5) . ?
O4 C4 1.262(5) . ?
O5 C6 1.363(5) . ?
O6 C20 1.354(5) . ?
O7 C34 1.349(5) . ?
O8 C49 1.358(5) . ?
O9 C63 1.363(5) . ?
O10 C77 1.358(5) . ?
O11 C91 1.431(5) . ?
O11 C106 1.365(6) . ?
O13 C92 1.418(6) . ?
O13 C93 1.425(5) . ?
O14 C94 1.439(5) . ?
O14 C95 1.408(5) . ?
O15 C96 1.429(5) . ?
O15 C97 1.421(5) . ?
O16 C98 1.412(5) . ?
O16 C99 1.433(5) . ?
O17 C100 1.432(5) . ?
O17 C101 1.361(6) . ?
O18 C107 1.421(6) . ?
O18 C110 1.461(9) . ?
O18 C132 1.462(15) . ?
O19 C120 1.457(5) . ?
O19 C121 1.348(6) . ?
O20 C118 1.415(6) . ?
O20 C119 1.432(6) . ?
O21 C116 1.395(6) . ?
O21 C117 1.436(6) . ?
O22 C114 1.423(6) . ?
O22 C115 1.399(6) . ?
O23 C112 1.462(9) . ?
O23 C113 1.411(6) . ?
O23 C133 1.533(11) . ?
O24 C1B 1.451(12) . ?
O24 C111 1.478(11) . ?
O24 C126 1.367(6) . ?
O25 C127 1.450(11) . ?
O25 C130 1.454(7) . ?
O25 C131 1.400(14) . ?
N1 N2 1.393(5) . ?
N1 C1 1.439(6) . ?
N1 C3 1.352(5) . ?
N2 C2 1.461(6) . ?
N2 C4 1.357(5) . ?
C1A C129 1.471(16) . ?
C1A C131 1.633(19) . ?
C1B C133 1.454(14) . ?
C5 C11 1.535(6) . ?
C5 C25 1.523(5) . ?
C5 C39 1.505(5) . ?
C6 C7 1.413(6) . ?
C6 C11 1.410(6) . ?
C7 C8 1.378(6) . ?
C7 C12 1.533(6) . ?
C8 C9 1.380(6) . ?
C9 C10 1.397(6) . ?
C9 C16 1.543(7) . ?
C10 C11 1.373(6) . ?
C12 C13 1.546(7) . ?
C12 C14 1.550(7) . ?
C12 C15 1.533(7) . ?
C16 C17 1.544(7) . ?
C16 C18 1.533(7) . ?
C16 C19 1.510(7) . ?
C20 C21 1.416(5) . ?
C20 C25 1.402(5) . ?
C21 C22 1.402(6) . ?
C21 C26 1.533(6) . ?
C22 C23 1.390(6) . ?
C23 C24 1.388(6) . ?
C23 C30 1.541(6) . ?
C24 C25 1.377(5) . ?
C26 C27 1.539(6) . ?
C26 C28 1.533(6) . ?
C26 C29 1.537(6) . ?
C30 C31 1.521(6) . ?
C30 C32 1.518(6) . ?
C30 C33 1.552(6) . ?
C34 C35 1.418(5) . ?
C34 C39 1.393(6) . ?
C35 C36 1.390(6) . ?
C35 C40 1.544(6) . ?
C36 C37 1.391(6) . ?
C37 C38 1.393(6) . ?
C37 C44 1.529(6) . ?
C38 C39 1.393(6) . ?
C40 C41 1.517(6) . ?
C40 C42 1.531(6) . ?
C40 C43 1.528(6) . ?
C44 C45 1.529(7) . ?
C44 C46 1.505(7) . ?
C44 C47 1.537(7) . ?
C48 C54 1.510(6) . ?
C48 C68 1.520(6) . ?
C48 C82 1.524(6) . ?
C49 C50 1.405(6) . ?
C49 C54 1.385(6) . ?
C50 C51 1.385(6) . ?
C50 C55 1.544(6) . ?
C51 C52 1.380(6) . ?
C52 C53 1.387(6) . ?
C52 C59 1.524(6) . ?
C53 C54 1.394(6) . ?
C55 C56 1.534(7) . ?
C55 C57 1.542(6) . ?
C55 C58 1.519(7) . ?
C59 C60 1.509(7) . ?
C59 C61 1.556(7) . ?
C59 C62 1.498(7) . ?
C63 C64 1.399(6) . ?
C63 C68 1.396(6) . ?
C64 C65 1.394(6) . ?
C64 C69 1.534(6) . ?
C65 C66 1.390(6) . ?
C66 C67 1.406(6) . ?
C66 C73 1.527(6) . ?
C67 C68 1.397(6) . ?
C69 C70 1.537(6) . ?
C69 C71 1.539(6) . ?
C69 C72 1.524(6) . ?
C73 C74 1.520(7) . ?
C73 C75 1.555(7) . ?
C73 C76 1.521(7) . ?
C77 C78 1.418(6) . ?
C77 C82 1.391(6) . ?
C78 C79 1.388(6) . ?
C78 C83 1.525(6) . ?
C79 C80 1.392(6) . ?
C80 C81 1.389(6) . ?
C80 C87 1.533(6) . ?
C81 C82 1.387(6) . ?
C83 C84 1.547(6) . ?
C83 C85 1.555(7) . ?
C83 C86 1.525(6) . ?
C87 C88 1.542(7) . ?
C87 C89 1.522(7) . ?
C87 C90 1.536(7) . ?
C91 C92 1.493(6) . ?
C93 C94 1.474(7) . ?
C95 C96 1.492(6) . ?
C97 C98 1.492(6) . ?
C99 C100 1.486(7) . ?
C101 C102 1.382(7) . ?
C101 C106 1.411(7) . ?
C102 C103 1.379(8) . ?
C103 C104 1.365(9) . ?
C104 C105 1.377(9) . ?
C105 C106 1.378(7) . ?
C107 C108 1.506(8) . ?
C108 C109 1.460(8) . ?
C109 C110 1.491(11) . ?
C109 C132 1.487(14) . ?
C111 C112 1.484(13) . ?
C113 C114 1.466(8) . ?
C115 C116 1.506(7) . ?
C117 C118 1.497(7) . ?
C119 C120 1.476(7) . ?
C121 C122 1.387(8) . ?
C121 C126 1.419(7) . ?
C122 C123 1.378(8) . ?
C123 C124 1.396(9) . ?
C124 C125 1.394(9) . ?
C125 C126 1.366(8) . ?
C127 C128 1.607(14) . ?
C128 C129 1.490(12) . ?
C129 C130 1.489(8) . ?

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 60.93(11) . . ?
O1 Ti1 C5 151.84(14) . . ?
O2 Ti1 C5 142.64(13) . . ?
O5 Ti1 O1 123.68(13) . . ?
O5 Ti1 O2 87.80(12) . . ?
O5 Ti1 O6 103.93(12) . . ?
O5 Ti1 O7 125.94(13) . . ?
O5 Ti1 C5 79.76(14) . . ?
O6 Ti1 O1 79.65(11) . . ?
O6 Ti1 O2 137.96(12) . . ?
O6 Ti1 O7 119.01(12) . . ?
O6 Ti1 C5 79.39(13) . . ?
O7 Ti1 O1 96.39(12) . . ?
O7 Ti1 O2 81.64(11) . . ?
O7 Ti1 C5 77.75(13) . . ?
O3 Ti2 O4 60.49(11) . . ?
O3 Ti2 C48 143.08(13) . . ?
O4 Ti2 C48 150.17(13) . . ?
O8 Ti2 O3 83.06(12) . . ?
O8 Ti2 O4 130.81(12) . . ?
O8 Ti2 C48 78.04(14) . . ?
O9 Ti2 O3 88.04(12) . . ?
O9 Ti2 O4 86.92(12) . . ?
O9 Ti2 O8 126.17(13) . . ?
O9 Ti2 C48 78.28(13) . . ?
O10 Ti2 O3 135.90(12) . . ?
O10 Ti2 O4 83.04(12) . . ?
O10 Ti2 O8 106.96(14) . . ?
O10 Ti2 O9 115.65(13) . . ?
O10 Ti2 C48 80.36(14) . . ?
O11 K1 O14 115.42(10) . . ?
O11 K1 O15 157.32(10) . . ?
O11 K1 O16 114.19(10) . . ?
O13 K1 O11 58.45(9) . . ?
O13 K1 O14 60.30(9) . . ?
O13 K1 O15 120.13(9) . . ?
O13 K1 O16 161.66(10) . . ?
O14 K1 O15 60.01(9) . . ?
O14 K1 O16 117.23(9) . . ?
O15 K1 O16 59.19(9) . . ?
O17 K1 O11 54.09(9) . . ?
O17 K1 O13 109.35(10) . . ?
O17 K1 O14 141.81(10) . . ?
O17 K1 O15 113.92(10) . . ?
O17 K1 O16 60.18(9) . . ?
O18 K1 O11 124.04(10) . . ?
O18 K1 O13 102.28(10) . . ?
O18 K1 O14 86.75(10) . . ?
O18 K1 O15 78.62(10) . . ?
O18 K1 O16 95.55(10) . . ?
O18 K1 O17 130.74(11) . . ?
O20 K2 O19 59.55(9) . . ?
O20 K2 O21 61.55(10) . . ?
O20 K2 O22 108.24(10) . . ?
O20 K2 O24 111.66(11) . . ?
O21 K2 O19 120.86(10) . . ?
O22 K2 O19 139.57(11) . . ?
O22 K2 O21 58.85(10) . . ?
O22 K2 O24 112.70(11) . . ?
O23 K2 O19 113.68(11) . . ?
O23 K2 O20 156.07(12) . . ?
O23 K2 O21 117.65(11) . . ?
O23 K2 O22 60.47(11) . . ?
O23 K2 O24 61.04(11) . . ?
O24 K2 O19 53.54(9) . . ?
O24 K2 O21 162.09(11) . . ?
O25 K2 O19 90.51(13) . . ?
O25 K2 O20 109.72(12) . . ?
O25 K2 O21 113.83(13) . . ?
O25 K2 O22 128.24(14) . . ?
O25 K2 O23 92.66(14) . . ?
O25 K2 O24 83.93(13) . . ?
C3 O1 Ti1 90.9(3) . . ?
C3 O2 Ti1 88.3(2) . . ?
C4 O3 Ti2 90.1(3) . . ?
C4 O4 Ti2 88.6(2) . . ?
C6 O5 Ti1 119.7(2) . . ?
C20 O6 Ti1 121.9(2) . . ?
C34 O7 Ti1 122.9(2) . . ?
C49 O8 Ti2 124.1(3) . . ?
C63 O9 Ti2 124.9(3) . . ?
C77 O10 Ti2 122.5(3) . . ?
C91 O11 K1 119.2(3) . . ?
C106 O11 K1 117.5(3) . . ?
C106 O11 C91 116.9(4) . . ?
C92 O13 K1 118.5(3) . . ?
C92 O13 C93 111.1(4) . . ?
C93 O13 K1 117.3(3) . . ?
C94 O14 K1 108.3(3) . . ?
C95 O14 K1 109.7(2) . . ?
C95 O14 C94 114.2(4) . . ?
C96 O15 K1 115.9(3) . . ?
C97 O15 K1 117.1(3) . . ?
C97 O15 C96 113.3(3) . . ?
C98 O16 K1 116.3(3) . . ?
C98 O16 C99 113.5(4) . . ?
C99 O16 K1 102.9(2) . . ?
C100 O17 K1 117.4(3) . . ?
C101 O17 K1 119.6(3) . . ?
C101 O17 C100 116.0(4) . . ?
C107 O18 K1 125.9(3) . . ?
C107 O18 C110 104.8(7) . . ?
C107 O18 C132 111.3(7) . . ?
C110 O18 K1 129.0(8) . . ?
C132 O18 K1 114.2(8) . . ?
C120 O19 K2 115.7(3) . . ?
C121 O19 K2 122.3(3) . . ?
C121 O19 C120 116.2(4) . . ?
C118 O20 K2 116.0(3) . . ?
C118 O20 C119 112.3(4) . . ?
C119 O20 K2 117.7(3) . . ?
C116 O21 K2 113.9(3) . . ?
C116 O21 C117 113.0(4) . . ?
C117 O21 K2 111.8(3) . . ?
C114 O22 K2 114.3(3) . . ?
C115 O22 K2 117.4(3) . . ?
C115 O22 C114 112.6(4) . . ?
C112 O23 K2 114.1(4) . . ?
C113 O23 K2 115.9(3) . . ?
C113 O23 C112 122.1(6) . . ?
C113 O23 C133 93.7(6) . . ?
C133 O23 K2 113.7(5) . . ?
C1B O24 K2 115.7(7) . . ?
C111 O24 K2 113.3(6) . . ?
C126 O24 K2 122.6(3) . . ?
C126 O24 C1B 115.7(7) . . ?
C126 O24 C111 124.0(7) . . ?
C127 O25 K2 123.2(5) . . ?
C127 O25 C130 108.4(6) . . ?
C130 O25 K2 127.5(4) . . ?
C131 O25 K2 121.3(8) . . ?
C131 O25 C130 103.7(10) . . ?
N2 N1 C1 117.0(4) . . ?
C3 N1 N2 116.8(4) . . ?
C3 N1 C1 123.7(4) . . ?
N1 N2 C2 115.4(4) . . ?
C4 N2 N1 118.4(4) . . ?
C4 N2 C2 122.4(4) . . ?
C129 C1A C131 95.5(15) . . ?
O24 C1B C133 107.7(10) . . ?
O1 C3 N1 118.4(4) . . ?
O2 C3 O1 119.3(4) . . ?
O2 C3 N1 122.3(4) . . ?
O3 C4 N2 119.1(4) . . ?
O4 C4 O3 119.4(4) . . ?
O4 C4 N2 121.5(4) . . ?
C11 C5 Ti1 103.8(3) . . ?
C25 C5 Ti1 106.4(3) . . ?
C25 C5 C11 111.9(3) . . ?
C39 C5 Ti1 107.6(3) . . ?
C39 C5 C11 113.5(3) . . ?
C39 C5 C25 112.9(3) . . ?
O5 C6 C7 123.2(4) . . ?
O5 C6 C11 116.2(4) . . ?
C11 C6 C7 120.6(4) . . ?
C6 C7 C12 120.2(4) . . ?
C8 C7 C6 116.0(4) . . ?
C8 C7 C12 123.8(4) . . ?
C7 C8 C9 125.1(4) . . ?
C8 C9 C10 117.3(4) . . ?
C8 C9 C16 124.0(4) . . ?
C10 C9 C16 118.7(4) . . ?
C11 C10 C9 120.9(4) . . ?
C6 C11 C5 113.4(4) . . ?
C10 C11 C5 126.5(4) . . ?
C10 C11 C6 120.0(4) . . ?
C7 C12 C13 112.9(4) . . ?
C7 C12 C14 111.4(4) . . ?
C13 C12 C14 105.6(4) . . ?
C15 C12 C7 109.3(4) . . ?
C15 C12 C13 109.5(5) . . ?
C15 C12 C14 108.0(4) . . ?
C9 C16 C17 110.1(4) . . ?
C18 C16 C9 112.3(5) . . ?
C18 C16 C17 108.3(4) . . ?
C19 C16 C9 110.7(4) . . ?
C19 C16 C17 107.9(5) . . ?
C19 C16 C18 107.4(4) . . ?
O6 C20 C21 122.7(4) . . ?
O6 C20 C25 116.3(4) . . ?
C25 C20 C21 121.0(4) . . ?
C20 C21 C26 121.4(4) . . ?
C22 C21 C20 116.7(4) . . ?
C22 C21 C26 121.9(4) . . ?
C23 C22 C21 123.4(4) . . ?
C22 C23 C30 122.2(4) . . ?
C24 C23 C22 117.2(4) . . ?
C24 C23 C30 120.5(4) . . ?
C25 C24 C23 122.7(4) . . ?
C20 C25 C5 114.5(4) . . ?
C24 C25 C5 126.6(4) . . ?
C24 C25 C20 118.9(4) . . ?
C21 C26 C27 110.3(3) . . ?
C21 C26 C29 110.1(4) . . ?
C28 C26 C21 112.2(4) . . ?
C28 C26 C27 107.2(4) . . ?
C28 C26 C29 107.9(4) . . ?
C29 C26 C27 109.1(4) . . ?
C23 C30 C33 108.5(4) . . ?
C31 C30 C23 110.0(4) . . ?
C31 C30 C33 108.3(4) . . ?
C32 C30 C23 112.9(4) . . ?
C32 C30 C31 109.8(4) . . ?
C32 C30 C33 107.1(4) . . ?
O7 C34 C35 122.9(4) . . ?
O7 C34 C39 115.9(3) . . ?
C39 C34 C35 121.2(4) . . ?
C34 C35 C40 122.3(4) . . ?
C36 C35 C34 116.3(4) . . ?
C36 C35 C40 121.3(4) . . ?
C35 C36 C37 124.3(4) . . ?
C36 C37 C38 117.2(4) . . ?
C36 C37 C44 123.0(4) . . ?
C38 C37 C44 119.8(4) . . ?
C39 C38 C37 121.5(4) . . ?
C34 C39 C5 113.8(4) . . ?
C38 C39 C5 126.8(4) . . ?
C38 C39 C34 119.4(4) . . ?
C41 C40 C35 109.5(3) . . ?
C41 C40 C42 108.1(3) . . ?
C41 C40 C43 109.2(4) . . ?
C42 C40 C35 111.9(4) . . ?
C43 C40 C35 110.5(3) . . ?
C43 C40 C42 107.6(4) . . ?
C37 C44 C47 110.1(4) . . ?
C45 C44 C37 110.3(4) . . ?
C45 C44 C47 107.2(5) . . ?
C46 C44 C37 113.1(4) . . ?
C46 C44 C45 108.9(5) . . ?
C46 C44 C47 107.0(5) . . ?
C54 C48 Ti2 105.1(3) . . ?
C54 C48 C68 115.1(3) . . ?
C54 C48 C82 111.9(3) . . ?
C68 C48 Ti2 106.3(3) . . ?
C68 C48 C82 113.2(3) . . ?
C82 C48 Ti2 104.0(3) . . ?
O8 C49 C50 122.3(4) . . ?
O8 C49 C54 115.3(4) . . ?
C54 C49 C50 122.3(4) . . ?
C49 C50 C55 120.8(4) . . ?
C51 C50 C49 116.1(4) . . ?
C51 C50 C55 123.1(4) . . ?
C52 C51 C50 124.4(4) . . ?
C51 C52 C53 116.8(4) . . ?
C51 C52 C59 120.0(4) . . ?
C53 C52 C59 123.2(4) . . ?
C52 C53 C54 122.4(4) . . ?
C49 C54 C48 115.6(4) . . ?
C49 C54 C53 117.9(4) . . ?
C53 C54 C48 126.4(4) . . ?
C56 C55 C50 109.8(4) . . ?
C56 C55 C57 108.1(4) . . ?
C57 C55 C50 111.8(4) . . ?
C58 C55 C50 109.5(4) . . ?
C58 C55 C56 110.0(4) . . ?
C58 C55 C57 107.7(4) . . ?
C52 C59 C61 108.5(4) . . ?
C60 C59 C52 111.0(4) . . ?
C60 C59 C61 107.5(4) . . ?
C62 C59 C52 113.0(4) . . ?
C62 C59 C60 109.6(5) . . ?
C62 C59 C61 107.0(5) . . ?
O9 C63 C64 121.6(4) . . ?
O9 C63 C68 115.7(4) . . ?
C68 C63 C64 122.7(4) . . ?
C63 C64 C69 121.4(4) . . ?
C65 C64 C63 116.1(4) . . ?
C65 C64 C69 122.5(4) . . ?
C66 C65 C64 124.1(4) . . ?
C65 C66 C67 117.4(4) . . ?
C65 C66 C73 120.4(4) . . ?
C67 C66 C73 122.2(4) . . ?
C68 C67 C66 121.1(4) . . ?
C63 C68 C48 114.8(4) . . ?
C67 C68 C48 126.7(4) . . ?
C67 C68 C63 118.5(4) . . ?
C64 C69 C70 110.8(4) . . ?
C64 C69 C71 109.2(3) . . ?
C70 C69 C71 109.4(4) . . ?
C72 C69 C64 112.4(4) . . ?
C72 C69 C70 108.1(4) . . ?
C72 C69 C71 106.8(4) . . ?
C66 C73 C75 109.1(4) . . ?
C74 C73 C66 108.9(4) . . ?
C74 C73 C75 110.1(5) . . ?
C74 C73 C76 110.0(4) . . ?
C76 C73 C66 112.7(4) . . ?
C76 C73 C75 105.9(5) . . ?
O10 C77 C78 121.2(4) . . ?
O10 C77 C82 117.0(4) . . ?
C82 C77 C78 121.7(4) . . ?
C77 C78 C83 121.4(4) . . ?
C79 C78 C77 115.6(4) . . ?
C79 C78 C83 123.0(4) . . ?
C78 C79 C80 124.6(4) . . ?
C79 C80 C87 119.4(4) . . ?
C81 C80 C79 117.2(4) . . ?
C81 C80 C87 123.5(4) . . ?
C82 C81 C80 121.5(4) . . ?
C77 C82 C48 115.9(4) . . ?
C81 C82 C48 124.7(4) . . ?
C81 C82 C77 119.3(4) . . ?
C78 C83 C84 109.2(4) . . ?
C78 C83 C85 109.9(4) . . ?
C78 C83 C86 112.0(4) . . ?
C84 C83 C85 109.6(4) . . ?
C86 C83 C84 108.3(4) . . ?
C86 C83 C85 107.8(4) . . ?
C80 C87 C88 109.6(4) . . ?
C80 C87 C90 111.8(4) . . ?
C89 C87 C80 110.0(4) . . ?
C89 C87 C88 109.4(4) . . ?
C89 C87 C90 108.0(4) . . ?
C90 C87 C88 108.0(5) . . ?
O11 C91 C92 107.8(4) . . ?
O13 C92 C91 109.9(4) . . ?
O13 C93 C94 108.7(4) . . ?
O14 C94 C93 108.6(4) . . ?
O14 C95 C96 108.9(4) . . ?
O15 C96 C95 108.4(4) . . ?
O15 C97 C98 107.8(4) . . ?
O16 C98 C97 113.5(4) . . ?
O16 C99 C100 108.9(4) . . ?
O17 C100 C99 109.3(4) . . ?
O17 C101 C102 127.5(5) . . ?
O17 C101 C106 114.1(4) . . ?
C102 C101 C106 118.4(5) . . ?
C103 C102 C101 120.9(6) . . ?
C104 C103 C102 119.8(6) . . ?
C103 C104 C105 121.0(6) . . ?
C104 C105 C106 119.7(6) . . ?
O11 C106 C101 115.1(4) . . ?
O11 C106 C105 124.9(5) . . ?
C105 C106 C101 120.0(5) . . ?
O18 C107 C108 106.0(4) . . ?
C109 C108 C107 106.9(5) . . ?
C108 C109 C110 104.5(7) . . ?
C108 C109 C132 107.1(8) . . ?
O18 C110 C109 105.0(7) . . ?
O24 C111 C112 107.6(9) . . ?
O23 C112 C111 107.8(10) . . ?
O23 C113 C114 110.1(5) . . ?
O22 C114 C113 110.0(4) . . ?
O22 C115 C116 108.2(4) . . ?
O21 C116 C115 109.0(5) . . ?
O21 C117 C118 113.3(4) . . ?
O20 C118 C117 109.5(4) . . ?
O20 C119 C120 112.0(4) . . ?
O19 C120 C119 107.6(4) . . ?
O19 C121 C122 125.5(5) . . ?
O19 C121 C126 115.1(5) . . ?
C122 C121 C126 119.4(5) . . ?
C123 C122 C121 121.1(6) . . ?
C122 C123 C124 119.5(7) . . ?
C125 C124 C123 119.6(7) . . ?
C126 C125 C124 121.3(6) . . ?
O24 C126 C121 115.5(5) . . ?
C125 C126 O24 125.4(5) . . ?
C125 C126 C121 119.1(6) . . ?
O25 C127 C128 98.7(10) . . ?
C129 C128 C127 98.4(9) . . ?
C1A C129 C130 102.0(11) . . ?
C130 C129 C128 104.7(7) . . ?
O25 C130 C129 106.0(5) . . ?
O25 C131 C1A 93.9(15) . . ?
O18 C132 C109 105.2(10) . . ?
C1B C133 O23 109.8(11) . . ?

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 C3 O2 -7.6(4) . . . . ?
Ti1 O1 C3 N1 171.2(4) . . . . ?
Ti1 O2 C3 O1 7.4(4) . . . . ?
Ti1 O2 C3 N1 -171.4(4) . . . . ?
Ti1 O5 C6 C7 158.6(3) . . . . ?
Ti1 O5 C6 C11 -19.8(5) . . . . ?
Ti1 O6 C20 C21 170.3(3) . . . . ?
Ti1 O6 C20 C25 -9.8(4) . . . . ?
Ti1 O7 C34 C35 170.9(3) . . . . ?
Ti1 O7 C34 C39 -8.4(5) . . . . ?
Ti1 C5 C11 C6 18.5(4) . . . . ?
Ti1 C5 C11 C10 -163.0(3) . . . . ?
Ti1 C5 C25 C20 8.5(4) . . . . ?
Ti1 C5 C25 C24 -172.8(3) . . . . ?
Ti1 C5 C39 C34 11.7(4) . . . . ?
Ti1 C5 C39 C38 -167.7(3) . . . . ?
Ti2 O3 C4 O4 -11.5(4) . . . . ?
Ti2 O3 C4 N2 168.1(4) . . . . ?
Ti2 O4 C4 O3 11.3(4) . . . . ?
Ti2 O4 C4 N2 -168.3(4) . . . . ?
Ti2 O8 C49 C50 -167.7(3) . . . . ?
Ti2 O8 C49 C54 9.5(5) . . . . ?
Ti2 O9 C63 C64 -175.3(3) . . . . ?
Ti2 O9 C63 C68 3.4(5) . . . . ?
Ti2 O10 C77 C78 -175.8(3) . . . . ?
Ti2 O10 C77 C82 5.6(5) . . . . ?
Ti2 C48 C54 C49 -10.2(4) . . . . ?
Ti2 C48 C54 C53 173.1(4) . . . . ?
Ti2 C48 C68 C63 -1.3(4) . . . . ?
Ti2 C48 C68 C67 177.9(3) . . . . ?
Ti2 C48 C82 C77 -1.3(4) . . . . ?
Ti2 C48 C82 C81 177.0(3) . . . . ?
K1 O11 C91 C92 43.0(5) . . . . ?
K1 O11 C106 C101 -36.7(5) . . . . ?
K1 O11 C106 C105 142.7(5) . . . . ?
K1 O13 C92 C91 46.9(5) . . . . ?
K1 O13 C93 C94 -35.0(5) . . . . ?
K1 O14 C94 C93 -62.9(4) . . . . ?
K1 O14 C95 C96 62.6(4) . . . . ?
K1 O15 C96 C95 36.5(4) . . . . ?
K1 O15 C97 C98 -47.8(4) . . . . ?
K1 O16 C98 C97 -40.5(5) . . . . ?
K1 O16 C99 C100 -70.2(3) . . . . ?
K1 O17 C100 C99 -22.0(5) . . . . ?
K1 O17 C101 C102 -145.8(5) . . . . ?
K1 O17 C101 C106 33.5(5) . . . . ?
K1 O18 C107 C108 144.3(5) . . . . ?
K1 O18 C110 C109 -137.5(8) . . . . ?
K1 O18 C132 C109 -160.0(13) . . . . ?
K2 O19 C120 C119 -43.1(5) . . . . ?
K2 O19 C121 C122 -152.4(5) . . . . ?
K2 O19 C121 C126 27.2(6) . . . . ?
K2 O20 C118 C117 49.1(5) . . . . ?
K2 O20 C119 C120 -48.4(5) . . . . ?
K2 O21 C116 C115 51.2(5) . . . . ?
K2 O21 C117 C118 41.3(5) . . . . ?
K2 O22 C114 C113 -44.1(5) . . . . ?
K2 O22 C115 C116 46.7(5) . . . . ?
K2 O23 C112 C111 -57.2(10) . . . . ?
K2 O23 C113 C114 -49.1(5) . . . . ?
K2 O23 C133 C1B 52.8(12) . . . . ?
K2 O24 C1B C133 44.6(16) . . . . ?
K2 O24 C111 C112 -44.9(12) . . . . ?
K2 O24 C126 C121 -26.8(6) . . . . ?
K2 O24 C126 C125 151.1(6) . . . . ?
K2 O25 C127 C128 -152.9(8) . . . . ?
K2 O25 C130 C129 177.7(4) . . . . ?
K2 O25 C131 C1A 155.5(12) . . . . ?
O1 Ti1 O5 C6 -172.9(3) . . . . ?
O2 Ti1 O5 C6 -120.5(3) . . . . ?
O3 Ti2 O8 C49 136.1(3) . . . . ?
O3 Ti2 O9 C63 -148.8(3) . . . . ?
O3 Ti2 O10 C77 167.0(3) . . . . ?
O4 Ti2 O8 C49 176.5(3) . . . . ?
O4 Ti2 O9 C63 150.7(3) . . . . ?
O4 Ti2 O10 C77 -160.0(3) . . . . ?
O5 C6 C7 C8 -179.7(4) . . . . ?
O5 C6 C7 C12 2.1(6) . . . . ?
O5 C6 C11 C5 -2.7(5) . . . . ?
O5 C6 C11 C10 178.7(3) . . . . ?
O6 Ti1 O5 C6 100.4(3) . . . . ?
O6 C20 C21 C22 177.0(3) . . . . ?
O6 C20 C21 C26 -4.4(6) . . . . ?
O6 C20 C25 C5 -0.7(5) . . . . ?
O6 C20 C25 C24 -179.5(3) . . . . ?
O7 Ti1 O5 C6 -42.5(3) . . . . ?
O7 C34 C35 C36 -177.0(3) . . . . ?
O7 C34 C35 C40 3.4(6) . . . . ?
O7 C34 C39 C5 -3.8(5) . . . . ?
O7 C34 C39 C38 175.6(3) . . . . ?
O8 Ti2 O9 C63 -68.8(3) . . . . ?
O8 Ti2 O10 C77 69.4(3) . . . . ?
O8 C49 C50 C51 -179.7(4) . . . . ?
O8 C49 C50 C55 -1.9(7) . . . . ?
O8 C49 C54 C48 2.7(5) . . . . ?
O8 C49 C54 C53 179.6(4) . . . . ?
O9 Ti2 O8 C49 53.6(4) . . . . ?
O9 Ti2 O10 C77 -76.8(3) . . . . ?
O9 C63 C64 C65 -179.4(3) . . . . ?
O9 C63 C64 C69 2.2(6) . . . . ?
O9 C63 C68 C48 -0.8(5) . . . . ?
O9 C63 C68 C67 179.9(3) . . . . ?
O10 Ti2 O8 C49 -88.0(3) . . . . ?
O10 Ti2 O9 C63 69.9(3) . . . . ?
O10 C77 C78 C79 -178.0(4) . . . . ?
O10 C77 C78 C83 3.2(6) . . . . ?
O10 C77 C82 C48 -2.1(5) . . . . ?
O10 C77 C82 C81 179.5(4) . . . . ?
O11 C91 C92 O13 -57.0(5) . . . . ?
O13 C93 C94 O14 66.5(5) . . . . ?
O14 C95 C96 O15 -67.4(5) . . . . ?
O15 C97 C98 O16 58.3(5) . . . . ?
O16 C99 C100 O17 64.7(5) . . . . ?
O17 C101 C102 C103 179.2(6) . . . . ?
O17 C101 C106 O11 2.6(7) . . . . ?
O17 C101 C106 C105 -176.8(5) . . . . ?
O18 C107 C108 C109 12.6(8) . . . . ?
O19 C121 C122 C123 -179.9(6) . . . . ?
O19 C121 C126 O24 -0.5(7) . . . . ?
O19 C121 C126 C125 -178.5(6) . . . . ?
O20 C119 C120 O19 59.7(5) . . . . ?
O21 C117 C118 O20 -61.4(6) . . . . ?
O22 C115 C116 O21 -65.1(6) . . . . ?
O23 C113 C114 O22 62.1(6) . . . . ?
O24 C1B C133 O23 -63.8(17) . . . . ?
O24 C111 C112 O23 67.5(14) . . . . ?
O25 C127 C128 C129 -47.1(16) . . . . ?
N1 N2 C4 O3 -168.1(4) . . . . ?
N1 N2 C4 O4 11.5(6) . . . . ?
N2 N1 C3 O1 -163.5(4) . . . . ?
N2 N1 C3 O2 15.4(6) . . . . ?
C1 N1 N2 C2 -87.2(5) . . . . ?
C1 N1 N2 C4 71.2(6) . . . . ?
C1 N1 C3 O1 -2.0(7) . . . . ?
C1 N1 C3 O2 176.8(5) . . . . ?
C1A C129 C130 O25 13.5(16) . . . . ?
C1B O24 C126 C121 -178.3(10) . . . . ?
C1B O24 C126 C125 -0.4(12) . . . . ?
C2 N2 C4 O3 -11.2(6) . . . . ?
C2 N2 C4 O4 168.4(4) . . . . ?
C3 N1 N2 C2 75.5(5) . . . . ?
C3 N1 N2 C4 -126.0(4) . . . . ?
C5 Ti1 O5 C6 24.1(3) . . . . ?
C6 C7 C8 C9 1.3(6) . . . . ?
C6 C7 C12 C13 -57.0(5) . . . . ?
C6 C7 C12 C14 -175.7(4) . . . . ?
C6 C7 C12 C15 65.1(5) . . . . ?
C7 C6 C11 C5 178.9(3) . . . . ?
C7 C6 C11 C10 0.2(6) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C7 C8 C9 C16 -178.5(4) . . . . ?
C8 C7 C12 C13 125.0(5) . . . . ?
C8 C7 C12 C14 6.3(6) . . . . ?
C8 C7 C12 C15 -112.9(5) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C8 C9 C16 C17 -118.2(5) . . . . ?
C8 C9 C16 C18 2.5(6) . . . . ?
C8 C9 C16 C19 122.5(5) . . . . ?
C9 C10 C11 C5 -177.3(4) . . . . ?
C9 C10 C11 C6 1.1(6) . . . . ?
C10 C9 C16 C17 63.3(5) . . . . ?
C10 C9 C16 C18 -176.0(4) . . . . ?
C10 C9 C16 C19 -56.0(5) . . . . ?
C11 C5 C25 C20 121.2(4) . . . . ?
C11 C5 C25 C24 -60.1(5) . . . . ?
C11 C5 C39 C34 -102.6(4) . . . . ?
C11 C5 C39 C38 78.0(5) . . . . ?
C11 C6 C7 C8 -1.4(6) . . . . ?
C11 C6 C7 C12 -179.5(4) . . . . ?
C12 C7 C8 C9 179.3(4) . . . . ?
C16 C9 C10 C11 177.3(4) . . . . ?
C20 C21 C22 C23 2.2(6) . . . . ?
C20 C21 C26 C27 63.3(5) . . . . ?
C20 C21 C26 C28 -177.3(4) . . . . ?
C20 C21 C26 C29 -57.2(5) . . . . ?
C21 C20 C25 C5 179.2(3) . . . . ?
C21 C20 C25 C24 0.4(6) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C21 C22 C23 C30 -178.3(4) . . . . ?
C22 C21 C26 C27 -118.2(4) . . . . ?
C22 C21 C26 C28 1.2(6) . . . . ?
C22 C21 C26 C29 121.3(4) . . . . ?
C22 C23 C24 C25 -3.9(6) . . . . ?
C22 C23 C30 C31 -121.9(4) . . . . ?
C22 C23 C30 C32 1.1(6) . . . . ?
C22 C23 C30 C33 119.7(4) . . . . ?
C23 C24 C25 C5 -175.5(4) . . . . ?
C23 C24 C25 C20 3.2(6) . . . . ?
C24 C23 C30 C31 58.7(5) . . . . ?
C24 C23 C30 C32 -178.3(4) . . . . ?
C24 C23 C30 C33 -59.7(5) . . . . ?
C25 C5 C11 C6 -95.8(4) . . . . ?
C25 C5 C11 C10 82.7(5) . . . . ?
C25 C5 C39 C34 128.7(4) . . . . ?
C25 C5 C39 C38 -50.6(5) . . . . ?
C25 C20 C21 C22 -2.9(5) . . . . ?
C25 C20 C21 C26 175.7(3) . . . . ?
C26 C21 C22 C23 -176.4(4) . . . . ?
C30 C23 C24 C25 175.6(4) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C34 C35 C40 C41 60.7(5) . . . . ?
C34 C35 C40 C42 -179.5(4) . . . . ?
C34 C35 C40 C43 -59.7(5) . . . . ?
C35 C34 C39 C5 176.8(3) . . . . ?
C35 C34 C39 C38 -3.8(6) . . . . ?
C35 C36 C37 C38 -1.8(6) . . . . ?
C35 C36 C37 C44 177.8(4) . . . . ?
C36 C35 C40 C41 -118.8(4) . . . . ?
C36 C35 C40 C42 1.0(5) . . . . ?
C36 C35 C40 C43 120.8(4) . . . . ?
C36 C37 C38 C39 0.3(6) . . . . ?
C36 C37 C44 C45 124.1(5) . . . . ?
C36 C37 C44 C46 1.9(7) . . . . ?
C36 C37 C44 C47 -117.7(5) . . . . ?
C37 C38 C39 C5 -178.3(4) . . . . ?
C37 C38 C39 C34 2.4(6) . . . . ?
C38 C37 C44 C45 -56.2(6) . . . . ?
C38 C37 C44 C46 -178.4(5) . . . . ?
C38 C37 C44 C47 61.9(6) . . . . ?
C39 C5 C11 C6 135.0(4) . . . . ?
C39 C5 C11 C10 -46.5(5) . . . . ?
C39 C5 C25 C20 -109.3(4) . . . . ?
C39 C5 C25 C24 69.4(5) . . . . ?
C39 C34 C35 C36 2.3(6) . . . . ?
C39 C34 C35 C40 -177.3(4) . . . . ?
C40 C35 C36 C37 -179.9(4) . . . . ?
C44 C37 C38 C39 -179.4(4) . . . . ?
C48 Ti2 O8 C49 -12.0(3) . . . . ?
C48 Ti2 O9 C63 -3.3(3) . . . . ?
C48 Ti2 O10 C77 -4.9(3) . . . . ?
C49 C50 C51 C52 -1.1(7) . . . . ?
C49 C50 C55 C56 -61.0(6) . . . . ?
C49 C50 C55 C57 179.0(4) . . . . ?
C49 C50 C55 C58 59.8(6) . . . . ?
C50 C49 C54 C48 179.8(4) . . . . ?
C50 C49 C54 C53 -3.2(6) . . . . ?
C50 C51 C52 C53 -1.1(7) . . . . ?
C50 C51 C52 C59 177.3(5) . . . . ?
C51 C50 C55 C56 116.6(5) . . . . ?
C51 C50 C55 C57 -3.4(7) . . . . ?
C51 C50 C55 C58 -122.6(5) . . . . ?
C51 C52 C53 C54 1.3(7) . . . . ?
C51 C52 C59 C60 59.7(6) . . . . ?
C51 C52 C59 C61 -58.2(6) . . . . ?
C51 C52 C59 C62 -176.7(5) . . . . ?
C52 C53 C54 C48 177.4(4) . . . . ?
C52 C53 C54 C49 0.8(7) . . . . ?
C53 C52 C59 C60 -122.0(5) . . . . ?
C53 C52 C59 C61 120.1(5) . . . . ?
C53 C52 C59 C62 1.6(7) . . . . ?
C54 C48 C68 C63 114.6(4) . . . . ?
C54 C48 C68 C67 -66.2(6) . . . . ?
C54 C48 C82 C77 -114.3(4) . . . . ?
C54 C48 C82 C81 64.0(5) . . . . ?
C54 C49 C50 C51 3.3(7) . . . . ?
C54 C49 C50 C55 -178.9(4) . . . . ?
C55 C50 C51 C52 -178.8(5) . . . . ?
C59 C52 C53 C54 -177.1(4) . . . . ?
C63 C64 C65 C66 -1.5(6) . . . . ?
C63 C64 C69 C70 -57.4(5) . . . . ?
C63 C64 C69 C71 63.1(5) . . . . ?
C63 C64 C69 C72 -178.6(4) . . . . ?
C64 C63 C68 C48 177.9(4) . . . . ?
C64 C63 C68 C67 -1.4(6) . . . . ?
C64 C65 C66 C67 0.6(6) . . . . ?
C64 C65 C66 C73 -177.6(4) . . . . ?
C65 C64 C69 C70 124.3(4) . . . . ?
C65 C64 C69 C71 -115.2(4) . . . . ?
C65 C64 C69 C72 3.2(6) . . . . ?
C65 C66 C67 C68 0.1(6) . . . . ?
C65 C66 C73 C74 67.9(6) . . . . ?
C65 C66 C73 C75 -52.3(6) . . . . ?
C65 C66 C73 C76 -169.7(4) . . . . ?
C66 C67 C68 C48 -178.9(4) . . . . ?
C66 C67 C68 C63 0.3(6) . . . . ?
C67 C66 C73 C74 -110.2(5) . . . . ?
C67 C66 C73 C75 129.6(5) . . . . ?
C67 C66 C73 C76 12.2(6) . . . . ?
C68 C48 C54 C49 -126.8(4) . . . . ?
C68 C48 C54 C53 56.5(6) . . . . ?
C68 C48 C82 C77 113.6(4) . . . . ?
C68 C48 C82 C81 -68.1(5) . . . . ?
C68 C63 C64 C65 1.9(6) . . . . ?
C68 C63 C64 C69 -176.5(4) . . . . ?
C69 C64 C65 C66 176.8(4) . . . . ?
C73 C66 C67 C68 178.2(4) . . . . ?
C77 C78 C79 C80 -1.1(6) . . . . ?
C77 C78 C83 C84 57.0(5) . . . . ?
C77 C78 C83 C85 -63.4(5) . . . . ?
C77 C78 C83 C86 176.9(4) . . . . ?
C78 C77 C82 C48 179.3(4) . . . . ?
C78 C77 C82 C81 0.9(6) . . . . ?
C78 C79 C80 C81 0.2(6) . . . . ?
C78 C79 C80 C87 -178.9(4) . . . . ?
C79 C78 C83 C84 -121.8(4) . . . . ?
C79 C78 C83 C85 117.9(5) . . . . ?
C79 C78 C83 C86 -1.8(6) . . . . ?
C79 C80 C81 C82 1.3(6) . . . . ?
C79 C80 C87 C88 56.8(6) . . . . ?
C79 C80 C87 C89 -63.5(6) . . . . ?
C79 C80 C87 C90 176.6(4) . . . . ?
C80 C81 C82 C48 179.9(4) . . . . ?
C80 C81 C82 C77 -1.9(6) . . . . ?
C81 C80 C87 C88 -122.3(5) . . . . ?
C81 C80 C87 C89 117.4(5) . . . . ?
C81 C80 C87 C90 -2.5(6) . . . . ?
C82 C48 C54 C49 102.0(4) . . . . ?
C82 C48 C54 C53 -74.6(5) . . . . ?
C82 C48 C68 C63 -114.9(4) . . . . ?
C82 C48 C68 C67 64.3(5) . . . . ?
C82 C77 C78 C79 0.6(6) . . . . ?
C82 C77 C78 C83 -178.2(4) . . . . ?
C83 C78 C79 C80 177.7(4) . . . . ?
C87 C80 C81 C82 -179.5(4) . . . . ?
C91 O11 C106 C101 171.4(4) . . . . ?
C91 O11 C106 C105 -9.2(8) . . . . ?
C92 O13 C93 C94 -175.7(4) . . . . ?
C93 O13 C92 C91 -172.9(4) . . . . ?
C94 O14 C95 C96 -175.6(4) . . . . ?
C95 O14 C94 C93 174.6(4) . . . . ?
C96 O15 C97 C98 173.2(4) . . . . ?
C97 O15 C96 C95 176.1(4) . . . . ?
C98 O16 C99 C100 163.3(4) . . . . ?
C99 O16 C98 C97 78.5(5) . . . . ?
C100 O17 C101 C102 4.2(7) . . . . ?
C100 O17 C101 C106 -176.5(4) . . . . ?
C101 O17 C100 C99 -172.6(4) . . . . ?
C101 C102 C103 C104 -2.0(12) . . . . ?
C102 C101 C106 O11 -178.0(5) . . . . ?
C102 C101 C106 C105 2.5(8) . . . . ?
C102 C103 C104 C105 1.4(13) . . . . ?
C103 C104 C105 C106 1.1(12) . . . . ?
C104 C105 C106 O11 177.6(6) . . . . ?
C104 C105 C106 C101 -3.1(10) . . . . ?
C106 O11 C91 C92 -165.6(4) . . . . ?
C106 C101 C102 C103 0.0(9) . . . . ?
C107 O18 C110 C109 36.8(18) . . . . ?
C107 O18 C132 C109 -10(3) . . . . ?
C107 C108 C109 C110 9.8(13) . . . . ?
C107 C108 C109 C132 -18.9(17) . . . . ?
C108 C109 C110 O18 -28.3(18) . . . . ?
C108 C109 C132 O18 18(2) . . . . ?
C110 O18 C107 C108 -30.3(12) . . . . ?
C111 O24 C126 C121 157.1(8) . . . . ?
C111 O24 C126 C125 -25.0(11) . . . . ?
C112 O23 C113 C114 163.8(6) . . . . ?
C113 O23 C112 C111 90.5(9) . . . . ?
C113 O23 C133 C1B 173.3(10) . . . . ?
C114 O22 C115 C116 -177.4(4) . . . . ?
C115 O22 C114 C113 178.6(5) . . . . ?
C116 O21 C117 C118 -88.8(6) . . . . ?
C117 O21 C116 C115 -179.8(5) . . . . ?
C118 O20 C119 C120 173.0(4) . . . . ?
C119 O20 C118 C117 -171.6(4) . . . . ?
C120 O19 C121 C122 -0.3(8) . . . . ?
C120 O19 C121 C126 179.3(5) . . . . ?
C121 O19 C120 C119 162.9(4) . . . . ?
C121 C122 C123 C124 0.4(11) . . . . ?
C122 C121 C126 O24 179.2(5) . . . . ?
C122 C121 C126 C125 1.2(9) . . . . ?
C122 C123 C124 C125 -2.9(13) . . . . ?
C123 C124 C125 C126 4.5(13) . . . . ?
C124 C125 C126 O24 178.5(7) . . . . ?
C124 C125 C126 C121 -3.6(11) . . . . ?
C126 O24 C1B C133 -161.9(11) . . . . ?
C126 O24 C111 C112 131.5(9) . . . . ?
C126 C121 C122 C123 0.4(9) . . . . ?
C127 O25 C130 C129 -12.7(11) . . . . ?
C127 C128 C129 C130 40.7(15) . . . . ?
C128 C129 C130 O25 -19.9(11) . . . . ?
C129 C1A C131 O25 60(3) . . . . ?
C130 O25 C127 C128 37.0(15) . . . . ?
C130 O25 C131 C1A -53(2) . . . . ?
C131 O25 C130 C129 28.2(14) . . . . ?
C131 C1A C129 C130 -43(2) . . . . ?
C132 O18 C107 C108 -1.4(17) . . . . ?
C133 O23 C113 C114 -167.7(6) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_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 1.243
_oxdiff_exptl_absorpt_empirical_full_min 0.670
_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_ti_o3c_n2_me2_k
_database_code_depnum_ccdc_archive 'CCDC 2350642'
loop_
_audit_author_name
_audit_author_address
'Yutaka Ishida'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2024-04-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         'C96 H146 K2 N2 O10 Ti2, 2(C6 H6)'
_chemical_formula_sum            'C108 H158 K2 N2 O10 Ti2'
_chemical_formula_weight         1818.35
_chemical_absolute_configuration unk

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   13.92000(10)
_cell_length_b                   25.4342(2)
_cell_length_c                   30.2821(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.1530(10)
_cell_angle_gamma                90
_cell_volume                     10439.94(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25450
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.1720
_cell_measurement_theta_min      2.9670
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    2.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       block
_exptl_crystal_F_000             3928

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 -18 0.0471
-1 -7 18 0.0449
3 15 3 0.0456
2 0 -20 0.0551
-9 2 4 0.1023
-1 0 20 0.0526
9 -2 -10 0.0912
0 2 -19 0.0391
-2 16 4 0.0618
2 -15 -8 0.0647
-1 -5 18 0.0388
-2 -16 -3 0.0321
0 2 -19 0.0392
0 -5 18 0.0388
1 16 3 0.0339

_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.072

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0818 5.4746 -18.4425 -0.3067 -0.0246 0.9515
-1.3780 -6.9650 17.7831 0.4043 0.0323 -0.9140
2.9925 15.0617 3.1539 -0.9777 -0.0770 -0.1952
1.8683 0.2791 -19.6465 -0.0249 -0.1922 0.9810
-8.9485 2.2762 4.4241 0.1304 0.9914 -0.0090
-1.3214 -0.4264 19.5805 0.0169 0.1314 -0.9912
8.5922 -1.9657 -9.7061 -0.1246 -0.9476 0.2941
-0.0080 1.6358 -19.0411 -0.0480 0.0299 0.9984
-2.4972 15.6233 4.4556 -0.8456 0.5180 -0.1293
2.4087 -14.7524 -8.1148 0.8065 -0.4940 0.3248
-0.7712 -5.4485 18.3716 0.2959 -0.0081 -0.9552
-2.1137 -15.6025 -3.3486 0.9828 -0.0256 0.1827
0.2479 2.1413 -19.0925 -0.0852 0.0108 0.9963
-0.4832 -5.2654 18.3474 0.2764 -0.0359 -0.9604
1.2090 16.0217 3.2688 -0.9794 0.1289 -0.1556

_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            42396
_diffrn_reflns_point_group_measured_fraction_full 0.681
_diffrn_reflns_point_group_measured_fraction_max 0.665
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.495
_diffrn_reflns_theta_min         2.997
_diffrn_ambient_temperature      123
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  76.00   0.50    0.18    --   39.20-141.00 135.00   82
  2  ω     57.00  83.00   0.50    0.72    --  113.00-141.00 135.00   52
  3  ω     87.00 120.00   0.50    0.72    --  113.00-141.00 135.00   66
  4  ω     75.00 100.00   0.50    0.72    --  113.00-111.00 150.00   50
  5  ω     39.00  64.00   0.50    0.72    --  113.00-111.00 150.00   50
  6  ω     83.00 108.00   0.50    0.72    --  113.00-111.00   0.00   50
  7  ω     69.00  95.00   0.50    0.72    --  113.00-128.00 -52.00   52
  8  ω     38.00  64.00   0.50    0.72    --  113.00-111.00 -60.00   52
  9  ω     37.00  73.00   0.50    0.72    --  113.00-111.00-150.00   72
 10  ω     36.00  72.00   0.50    0.72    --  113.00 -94.00-180.00   72
 11  ω     61.00 108.00   0.50    0.72    --  113.00-111.00-120.00   94
 12  ω     76.00 105.00   0.50    0.72    --  113.00-111.00 -60.00   58
 13  ω     65.00 106.00   0.50    0.72    --  113.00 -94.00 -30.00   82
 14  ω     80.00 108.00   0.50    0.72    --  113.00-111.00  60.00   56
 15  ω     36.00  77.00   0.50    0.72    --  113.00 -94.00  60.00   82
 16  ω     38.00  77.00   0.50    0.72    --  113.00 -61.00 120.00   78
 17  ω     52.00  77.00   0.50    0.72    --  113.00 -61.00   0.00   50
 18  ω    -21.00   6.00   0.50    0.18    --   39.20 -19.00 -60.00   54
 19  ω     48.00  73.00   0.50    0.72    --  113.00 -61.00-180.00   50
 20  ω    127.00 176.00   0.50    0.72    --  113.00  30.00-150.00   98
 21  ω     97.00 122.00   0.50    0.72    --  113.00 141.00-166.00   50
 22  ω     57.00 137.00   0.50    0.72    --  113.00 178.00 -30.00  160
 23  ω     96.00 122.00   0.50    0.72    --  113.00 128.00  21.00   52
 24  ω     86.00 176.00   0.50    0.72    --  113.00  61.00   0.00  180
 25  ω     85.00 166.00   0.50    0.72    --  113.00  61.00 -60.00  162
 26  ω     15.00  42.00   0.50    0.18    --  -39.20  19.00 -90.00   54
 27  ω      9.00  43.00   0.50    0.18    --  -39.20  19.00-150.00   68
 28  ω    -65.00 -26.00   0.50    0.72    -- -102.00  61.00-150.00   78
 29  ω     -6.00  43.00   0.50    0.18    --  -39.20  19.00  90.00   98
 30  ω    -34.00  42.00   0.50    0.18    --  -39.20  37.00 150.00  152
 31  ω   -108.00 -68.00   0.50    0.72    -- -102.00 111.00 -60.00   80
 32  ω    -57.00 -15.00   0.50    0.18    --  -39.20 128.00  21.00   84
 33  ω   -108.00 -32.00   0.50    0.18    --  -39.20 141.00-166.00  152
 34  ω    -99.00 -74.00   0.50    0.72    -- -102.00 141.00-166.00   50
 35  ω   -171.00 -84.00   0.50    0.72    -- -102.00 -94.00 -90.00  174
 36  ω   -142.00 -95.00   0.50    0.72    -- -102.00-128.00 -52.00   94
 37  ω   -113.00 -88.00   0.50    0.18    --  -39.20-141.00 135.00   50
 38  ω   -142.00-117.00   0.50    0.72    -- -102.00-141.00 135.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0306315000
_diffrn_orient_matrix_UB_12      -0.0583118000
_diffrn_orient_matrix_UB_13      -0.0024745000
_diffrn_orient_matrix_UB_21      -0.1067577000
_diffrn_orient_matrix_UB_22      0.0161314000
_diffrn_orient_matrix_UB_23      -0.0001406000
_diffrn_orient_matrix_UB_31      -0.0240952000
_diffrn_orient_matrix_UB_32      0.0027565000
_diffrn_orient_matrix_UB_33      -0.0521868000
_diffrn_radiation_collimation    .
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_reflns_Friedel_coverage         0.357
_reflns_Friedel_fraction_full    0.364
_reflns_Friedel_fraction_max     0.350
_reflns_number_gt                14001
_reflns_number_total             14592
_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 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.95a 64-bit (release 03-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.073(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         14592
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.034
_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)+(0.0788P)²+4.1753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1148

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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 0.58215(3) 0.63394(2) 0.55985(2) 0.01946(11) Uani 1 1 d . . . . .
Ti2 Ti 0.38919(3) 0.63073(2) 0.46486(2) 0.01973(11) Uani 1 1 d . . . . .
K1 K 0.87339(6) 0.59417(3) 0.54632(3) 0.04214(19) Uani 1 1 d . . . . .
K2 K 0.24819(6) 0.67286(4) 0.30258(3) 0.0463(2) Uani 1 1 d D . . . .
O1 O 0.53246(16) 0.64881(9) 0.61331(8) 0.0251(4) Uani 1 1 d . . . . .
O2 O 0.69383(16) 0.67886(9) 0.56101(8) 0.0264(4) Uani 1 1 d . . . . .
O3 O 0.59614(16) 0.56810(9) 0.53181(8) 0.0244(4) Uani 1 1 d . . . . .
O4 O 0.28383(16) 0.68113(9) 0.45465(8) 0.0255(4) Uani 1 1 d . . . . .
O5 O 0.37471(16) 0.56648(9) 0.49355(8) 0.0251(4) Uani 1 1 d . . . . .
O6 O 0.44654(17) 0.64005(9) 0.41163(8) 0.0260(5) Uani 1 1 d . . . . .
O7 O 1.0659(2) 0.60269(16) 0.54714(11) 0.0530(8) Uani 1 1 d . . . . .
O8 O 0.9199(2) 0.61099(15) 0.46725(10) 0.0488(7) Uani 1 1 d . . . . .
O9 O 0.3003(3) 0.70488(16) 0.22185(13) 0.0423(10) Uani 0.718(5) 1 d D U P A 1
O10 O 0.2019(3) 0.76807(15) 0.27071(13) 0.0395(9) Uani 0.718(5) 1 d D U P A 1
N1 N 0.5185(2) 0.66912(11) 0.49752(9) 0.0254(5) Uani 1 1 d . . . . .
N2 N 0.4480(2) 0.66840(11) 0.52580(9) 0.0251(5) Uani 1 1 d . . . . .
C1 C 0.6928(2) 0.59436(11) 0.61453(10) 0.0195(5) Uani 1 1 d . . . . .
C2 C 0.5648(2) 0.62233(12) 0.65234(10) 0.0208(5) Uani 1 1 d . . . . .
C3 C 0.5219(2) 0.62833(12) 0.68990(11) 0.0226(6) Uani 1 1 d . . . . .
C4 C 0.5588(2) 0.59602(13) 0.72788(11) 0.0252(6) Uani 1 1 d . . . . .
H4 H 0.530044 0.598989 0.753383 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6350(2) 0.56002(13) 0.72991(10) 0.0237(6) Uani 1 1 d . . . . .
C6 C 0.6778(2) 0.55671(12) 0.69215(10) 0.0229(6) Uani 1 1 d . . . . .
H6 H 0.730164 0.532561 0.692719 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6455(2) 0.58785(12) 0.65423(10) 0.0211(5) Uani 1 1 d . . . . .
C8 C 0.4391(2) 0.66793(13) 0.68891(11) 0.0252(6) Uani 1 1 d . . . . .
C9 C 0.3476(2) 0.65192(14) 0.65267(13) 0.0310(7) Uani 1 1 d . . . . .
H9A H 0.365790 0.647470 0.623465 0.046 Uiso 1 1 calc R U . . .
H9B H 0.297177 0.679349 0.649944 0.046 Uiso 1 1 calc R U . . .
H9C H 0.321498 0.618709 0.661450 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4088(3) 0.67164(15) 0.73482(13) 0.0329(7) Uani 1 1 d . . . . .
H10A H 0.386135 0.637154 0.742702 0.049 Uiso 1 1 calc R U . . .
H10B H 0.355421 0.697331 0.732477 0.049 Uiso 1 1 calc R U . . .
H10C H 0.465692 0.682803 0.758420 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4722(2) 0.72319(13) 0.67821(12) 0.0280(6) Uani 1 1 d . . . . .
H11A H 0.527622 0.734519 0.702501 0.042 Uiso 1 1 calc R U . . .
H11B H 0.417233 0.747855 0.675925 0.042 Uiso 1 1 calc R U . . .
H11C H 0.492978 0.722441 0.649385 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6763(2) 0.52592(14) 0.77150(11) 0.0288(6) Uani 1 1 d . . . . .
C13 C 0.6232(4) 0.53483(19) 0.81017(13) 0.0468(10) Uani 1 1 d . . . . .
H13A H 0.630487 0.571672 0.819828 0.070 Uiso 1 1 calc R U . . .
H13B H 0.652282 0.512028 0.835823 0.070 Uiso 1 1 calc R U . . .
H13C H 0.553026 0.526465 0.799520 0.070 Uiso 1 1 calc R U . . .
C14 C 0.6664(3) 0.46763(15) 0.75833(14) 0.0372(8) Uani 1 1 d . . . . .
H14A H 0.596463 0.458630 0.747902 0.056 Uiso 1 1 calc R U . . .
H14B H 0.695931 0.446042 0.784739 0.056 Uiso 1 1 calc R U . . .
H14C H 0.700549 0.460963 0.733924 0.056 Uiso 1 1 calc R U . . .
C15 C 0.7853(3) 0.53838(18) 0.78991(14) 0.0408(9) Uani 1 1 d . . . . .
H15A H 0.821882 0.531138 0.766477 0.061 Uiso 1 1 calc R U . . .
H15B H 0.811391 0.516445 0.816551 0.061 Uiso 1 1 calc R U . . .
H15C H 0.792771 0.575554 0.798523 0.061 Uiso 1 1 calc R U . . .
C16 C 0.7750(2) 0.67509(12) 0.59576(10) 0.0227(6) Uani 1 1 d . . . . .
C17 C 0.8553(2) 0.71042(12) 0.60005(11) 0.0273(6) Uani 1 1 d . . . . .
C18 C 0.9349(2) 0.70275(13) 0.63712(11) 0.0278(6) Uani 1 1 d . . . . .
H18 H 0.990029 0.725619 0.640395 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9379(2) 0.66331(13) 0.66966(11) 0.0251(6) Uani 1 1 d . . . . .
C20 C 0.8578(2) 0.62863(12) 0.66325(11) 0.0235(6) Uani 1 1 d . . . . .
H20 H 0.857914 0.601272 0.684616 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7777(2) 0.63338(11) 0.62614(11) 0.0204(6) Uani 1 1 d . . . . .
C22 C 0.8550(3) 0.75380(13) 0.56468(12) 0.0322(7) Uani 1 1 d . . . . .
C23 C 0.8489(3) 0.72819(15) 0.51806(13) 0.0367(7) Uani 1 1 d . . . . .
H23A H 0.904213 0.703813 0.520017 0.055 Uiso 1 1 calc R U . . .
H23B H 0.851951 0.755538 0.495623 0.055 Uiso 1 1 calc R U . . .
H23C H 0.786564 0.708910 0.508846 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9488(3) 0.78726(17) 0.57525(15) 0.0451(9) Uani 1 1 d . . . . .
H24A H 0.954824 0.804594 0.604659 0.068 Uiso 1 1 calc R U . . .
H24B H 0.945223 0.813915 0.551567 0.068 Uiso 1 1 calc R U . . .
H24C H 1.006315 0.764700 0.576298 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7660(3) 0.79023(14) 0.56251(14) 0.0370(7) Uani 1 1 d . . . . .
H25A H 0.705191 0.769401 0.555912 0.056 Uiso 1 1 calc R U . . .
H25B H 0.763553 0.816403 0.538523 0.056 Uiso 1 1 calc R U . . .
H25C H 0.772527 0.808134 0.591696 0.056 Uiso 1 1 calc R U . . .
C26 C 1.0276(2) 0.65834(14) 0.70999(12) 0.0298(7) Uani 1 1 d . . . . .
C27 C 1.1206(3) 0.64773(17) 0.69153(14) 0.0399(8) Uani 1 1 d . . . . .
H27A H 1.113707 0.613820 0.675752 0.060 Uiso 1 1 calc R U . . .
H27B H 1.178799 0.646915 0.716785 0.060 Uiso 1 1 calc R U . . .
H27C H 1.128114 0.675725 0.670342 0.060 Uiso 1 1 calc R U . . .
C28 C 1.0425(3) 0.70963(18) 0.73641(14) 0.0453(9) Uani 1 1 d . . . . .
H28A H 1.053275 0.738231 0.716388 0.068 Uiso 1 1 calc R U . . .
H28B H 1.100083 0.706512 0.761832 0.068 Uiso 1 1 calc R U . . .
H28C H 0.983800 0.717222 0.748036 0.068 Uiso 1 1 calc R U . . .
C29 C 1.0166(3) 0.61313(19) 0.74139(14) 0.0456(9) Uani 1 1 d . . . . .
H29A H 0.957243 0.618540 0.753104 0.068 Uiso 1 1 calc R U . . .
H29B H 1.074585 0.611783 0.766739 0.068 Uiso 1 1 calc R U . . .
H29C H 1.010791 0.579943 0.724537 0.068 Uiso 1 1 calc R U . . .
C30 C 0.6740(2) 0.53592(12) 0.54850(10) 0.0217(6) Uani 1 1 d . . . . .
C31 C 0.7052(2) 0.49754(12) 0.52124(10) 0.0227(6) Uani 1 1 d . . . . .
C32 C 0.7899(2) 0.46873(13) 0.54186(11) 0.0267(6) Uani 1 1 d . . . . .
H32 H 0.812845 0.442605 0.524333 0.032 Uiso 1 1 calc R U . . .
C33 C 0.8418(2) 0.47623(12) 0.58620(11) 0.0255(6) Uani 1 1 d . . . . .
C34 C 0.8078(2) 0.51481(12) 0.61169(11) 0.0227(6) Uani 1 1 d . . . . .
H34 H 0.841938 0.520362 0.642268 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7253(2) 0.54541(11) 0.59351(10) 0.0206(5) Uani 1 1 d . . . . .
C36 C 0.6547(2) 0.49040(13) 0.47099(11) 0.0266(6) Uani 1 1 d . . . . .
C37 C 0.6651(3) 0.54161(15) 0.44524(12) 0.0373(8) Uani 1 1 d . . . . .
H37A H 0.639780 0.571184 0.459956 0.056 Uiso 1 1 calc R U . . .
H37B H 0.627360 0.538573 0.413805 0.056 Uiso 1 1 calc R U . . .
H37C H 0.734817 0.547619 0.445577 0.056 Uiso 1 1 calc R U . . .
C38 C 0.7023(3) 0.44596(15) 0.44886(12) 0.0355(8) Uani 1 1 d . . . . .
H38A H 0.770542 0.455423 0.448842 0.053 Uiso 1 1 calc R U . . .
H38B H 0.664976 0.440791 0.417577 0.053 Uiso 1 1 calc R U . . .
H38C H 0.701707 0.413368 0.466051 0.053 Uiso 1 1 calc R U . . .
C39 C 0.5452(3) 0.47696(16) 0.46477(13) 0.0349(7) Uani 1 1 d . . . . .
H39A H 0.538631 0.442972 0.479030 0.052 Uiso 1 1 calc R U . . .
H39B H 0.514237 0.475037 0.432339 0.052 Uiso 1 1 calc R U . . .
H39C H 0.512763 0.504283 0.478972 0.052 Uiso 1 1 calc R U . . .
C40 C 0.9375(3) 0.44620(15) 0.60718(12) 0.0332(7) Uani 1 1 d . . . . .
C41 C 0.9576(4) 0.4011(2) 0.57695(16) 0.0524(11) Uani 1 1 d . . . . .
H41A H 0.901157 0.377010 0.570839 0.079 Uiso 1 1 calc R U . . .
H41B H 1.016926 0.382020 0.592424 0.079 Uiso 1 1 calc R U . . .
H41C H 0.967568 0.415375 0.548275 0.079 Uiso 1 1 calc R U . . .
C42 C 0.9322(3) 0.42283(16) 0.65326(14) 0.0386(8) Uani 1 1 d . . . . .
H42A H 0.924032 0.451232 0.673976 0.058 Uiso 1 1 calc R U . . .
H42B H 0.993162 0.403566 0.665958 0.058 Uiso 1 1 calc R U . . .
H42C H 0.875853 0.398769 0.649287 0.058 Uiso 1 1 calc R U . . .
C43 C 1.0243(3) 0.48469(18) 0.61380(15) 0.0426(9) Uani 1 1 d . . . . .
H43A H 1.029655 0.498628 0.584286 0.064 Uiso 1 1 calc R U . . .
H43B H 1.085425 0.466349 0.627997 0.064 Uiso 1 1 calc R U . . .
H43C H 1.013247 0.513714 0.633348 0.064 Uiso 1 1 calc R U . . .
C44 C 0.2795(2) 0.58883(12) 0.41092(10) 0.0203(5) Uani 1 1 d . . . . .
C45 C 0.2058(2) 0.67628(12) 0.41884(11) 0.0237(6) Uani 1 1 d . . . . .
C46 C 0.1371(2) 0.71738(12) 0.40564(11) 0.0273(6) Uani 1 1 d . . . . .
C47 C 0.0576(2) 0.70745(13) 0.36823(12) 0.0285(6) Uani 1 1 d . . . . .
H47 H 0.010503 0.734584 0.358732 0.034 Uiso 1 1 calc R U . . .
C48 C 0.0446(2) 0.66017(13) 0.34463(11) 0.0261(6) Uani 1 1 d . . . . .
C49 C 0.1161(2) 0.62158(13) 0.35822(11) 0.0234(6) Uani 1 1 d . . . . .
H49 H 0.110079 0.589345 0.341982 0.028 Uiso 1 1 calc R U . . .
C50 C 0.1964(2) 0.62866(12) 0.39499(11) 0.0222(6) Uani 1 1 d . . . . .
C51 C 0.1462(2) 0.76965(14) 0.43147(14) 0.0357(7) Uani 1 1 d . . . . .
C52 C 0.1376(3) 0.75931(17) 0.48014(15) 0.0453(9) Uani 1 1 d . . . . .
H52A H 0.073975 0.742632 0.479790 0.068 Uiso 1 1 calc R U . . .
H52B H 0.142125 0.792686 0.496659 0.068 Uiso 1 1 calc R U . . .
H52C H 0.191174 0.735998 0.495167 0.068 Uiso 1 1 calc R U . . .
C53 C 0.2468(3) 0.79568(15) 0.43254(16) 0.0423(8) Uani 1 1 d . . . . .
H53A H 0.299752 0.770242 0.443421 0.063 Uiso 1 1 calc R U . . .
H53B H 0.255477 0.826083 0.452944 0.063 Uiso 1 1 calc R U . . .
H53C H 0.249007 0.807267 0.401921 0.063 Uiso 1 1 calc R U . . .
C54 C 0.0648(3) 0.80905(16) 0.41060(17) 0.0476(10) Uani 1 1 d . . . . .
H54A H 0.068036 0.816566 0.379229 0.071 Uiso 1 1 calc R U . . .
H54B H 0.074227 0.841699 0.428246 0.071 Uiso 1 1 calc R U . . .
H54C H 0.000184 0.794010 0.411010 0.071 Uiso 1 1 calc R U . . .
C55 C -0.0407(2) 0.65156(14) 0.30281(12) 0.0302(7) Uani 1 1 d . . . . .
C56 C -0.1263(3) 0.69004(19) 0.30206(14) 0.0469(9) Uani 1 1 d . . . . .
H56A H -0.152718 0.684557 0.329075 0.070 Uiso 1 1 calc R U . . .
H56B H -0.178512 0.683828 0.274809 0.070 Uiso 1 1 calc R U . . .
H56C H -0.102358 0.726240 0.301799 0.070 Uiso 1 1 calc R U . . .
C57 C -0.0017(3) 0.66140(19) 0.25992(12) 0.0436(9) Uani 1 1 d . . . . .
H57A H 0.023690 0.697387 0.260450 0.065 Uiso 1 1 calc R U . . .
H57B H -0.055427 0.656639 0.233007 0.065 Uiso 1 1 calc R U . . .
H57C H 0.051418 0.636451 0.258951 0.065 Uiso 1 1 calc R U . . .
C58 C -0.0800(3) 0.59576(17) 0.30160(16) 0.0503(11) Uani 1 1 d . . . . .
H58A H -0.029310 0.571107 0.296735 0.075 Uiso 1 1 calc R U . . .
H58B H -0.138778 0.592408 0.276813 0.075 Uiso 1 1 calc R U . . .
H58C H -0.097356 0.587751 0.330479 0.075 Uiso 1 1 calc R U . . .
C59 C 0.3006(2) 0.53192(12) 0.47765(10) 0.0213(5) Uani 1 1 d . . . . .
C60 C 0.2743(2) 0.49175(12) 0.50478(11) 0.0244(6) Uani 1 1 d . . . . .
C61 C 0.1943(2) 0.45957(13) 0.48417(11) 0.0272(6) Uani 1 1 d . . . . .
H61 H 0.175939 0.431826 0.501572 0.033 Uiso 1 1 calc R U . . .
C62 C 0.1406(2) 0.46611(14) 0.43966(12) 0.0282(6) Uani 1 1 d . . . . .
C63 C 0.1682(2) 0.50776(14) 0.41479(11) 0.0263(6) Uani 1 1 d . . . . .
H63 H 0.131788 0.513771 0.384663 0.032 Uiso 1 1 calc R U . . .
C64 C 0.2473(2) 0.54044(12) 0.43290(10) 0.0212(5) Uani 1 1 d . . . . .
C65 C 0.3257(2) 0.48555(13) 0.55519(11) 0.0265(6) Uani 1 1 d . . . . .
C66 C 0.2822(3) 0.44063(15) 0.57784(13) 0.0363(8) Uani 1 1 d . . . . .
H66A H 0.211173 0.446300 0.574240 0.054 Uiso 1 1 calc R U . . .
H66B H 0.314203 0.439535 0.610190 0.054 Uiso 1 1 calc R U . . .
H66C H 0.293186 0.407229 0.563629 0.054 Uiso 1 1 calc R U . . .
C67 C 0.3150(3) 0.53640(14) 0.58100(12) 0.0348(7) Uani 1 1 d . . . . .
H67A H 0.342622 0.565895 0.567107 0.052 Uiso 1 1 calc R U . . .
H67B H 0.350620 0.532759 0.612726 0.052 Uiso 1 1 calc R U . . .
H67C H 0.245067 0.543009 0.579629 0.052 Uiso 1 1 calc R U . . .
C68 C 0.4362(3) 0.47416(16) 0.56025(13) 0.0373(8) Uani 1 1 d . . . . .
H68A H 0.444188 0.441616 0.544128 0.056 Uiso 1 1 calc R U . . .
H68B H 0.468027 0.470252 0.592452 0.056 Uiso 1 1 calc R U . . .
H68C H 0.466855 0.503357 0.547391 0.056 Uiso 1 1 calc R U . . .
C69 C 0.0497(3) 0.43290(16) 0.41846(13) 0.0374(8) Uani 1 1 d . . . . .
C70 C 0.0388(4) 0.3847(2) 0.44766(16) 0.0569(13) Uani 1 1 d . . . . .
H70A H 0.096251 0.361725 0.450071 0.085 Uiso 1 1 calc R U . . .
H70B H -0.021218 0.365449 0.433507 0.085 Uiso 1 1 calc R U . . .
H70C H 0.034542 0.396392 0.477998 0.085 Uiso 1 1 calc R U . . .
C71 C 0.0578(3) 0.41250(17) 0.37177(14) 0.0418(9) Uani 1 1 d . . . . .
H71A H 0.057852 0.442300 0.351262 0.063 Uiso 1 1 calc R U . . .
H71B H 0.001434 0.389615 0.359396 0.063 Uiso 1 1 calc R U . . .
H71C H 0.119165 0.392552 0.374814 0.063 Uiso 1 1 calc R U . . .
C72 C -0.0426(3) 0.4673(2) 0.41297(17) 0.0509(11) Uani 1 1 d . . . . .
H72A H -0.049262 0.479441 0.442830 0.076 Uiso 1 1 calc R U . . .
H72B H -0.100907 0.446703 0.398667 0.076 Uiso 1 1 calc R U . . .
H72C H -0.036648 0.497681 0.393887 0.076 Uiso 1 1 calc R U . . .
C73 C 0.4112(2) 0.61365(12) 0.37304(11) 0.0243(6) Uani 1 1 d . . . . .
C74 C 0.4508(2) 0.61956(13) 0.33421(11) 0.0244(6) Uani 1 1 d . . . . .
C75 C 0.4125(2) 0.58768(13) 0.29669(11) 0.0271(6) Uani 1 1 d . . . . .
H75 H 0.439424 0.590699 0.270654 0.033 Uiso 1 1 calc R U . . .
C76 C 0.3365(3) 0.55160(13) 0.29582(11) 0.0277(6) Uani 1 1 d . . . . .
C77 C 0.2950(2) 0.54888(12) 0.33400(11) 0.0243(6) Uani 1 1 d . . . . .
H77 H 0.242732 0.524883 0.334013 0.029 Uiso 1 1 calc R U . . .
C78 C 0.3291(2) 0.58063(12) 0.37182(10) 0.0214(5) Uani 1 1 d . . . . .
C79 C 0.5310(2) 0.66148(13) 0.33324(11) 0.0264(6) Uani 1 1 d . . . . .
C80 C 0.6244(3) 0.64905(16) 0.36918(14) 0.0365(8) Uani 1 1 d . . . . .
H80A H 0.651205 0.615197 0.362245 0.055 Uiso 1 1 calc R U . . .
H80B H 0.608494 0.647225 0.399054 0.055 Uiso 1 1 calc R U . . .
H80C H 0.673412 0.676735 0.369318 0.055 Uiso 1 1 calc R U . . .
C81 C 0.5593(3) 0.66417(14) 0.28716(13) 0.0332(7) Uani 1 1 d . . . . .
H81A H 0.606794 0.692700 0.287572 0.050 Uiso 1 1 calc R U . . .
H81B H 0.500097 0.670805 0.263231 0.050 Uiso 1 1 calc R U . . .
H81C H 0.588996 0.630725 0.281256 0.050 Uiso 1 1 calc R U . . .
C82 C 0.4926(3) 0.71608(14) 0.34246(12) 0.0311(7) Uani 1 1 d . . . . .
H82A H 0.470971 0.715352 0.371086 0.047 Uiso 1 1 calc R U . . .
H82B H 0.436789 0.725658 0.317673 0.047 Uiso 1 1 calc R U . . .
H82C H 0.545402 0.742045 0.344518 0.047 Uiso 1 1 calc R U . . .
C83 C 0.2930(3) 0.51702(15) 0.25416(12) 0.0327(7) Uani 1 1 d . . . . .
C84 C 0.3529(4) 0.5199(2) 0.21761(16) 0.0578(13) Uani 1 1 d . . . . .
H84A H 0.323803 0.496251 0.192557 0.087 Uiso 1 1 calc R U . . .
H84B H 0.421108 0.509185 0.230623 0.087 Uiso 1 1 calc R U . . .
H84C H 0.352113 0.555983 0.206257 0.087 Uiso 1 1 calc R U . . .
C85 C 0.1859(4) 0.5337(2) 0.23463(16) 0.0558(12) Uani 1 1 d . . . . .
H85A H 0.184622 0.569687 0.222936 0.084 Uiso 1 1 calc R U . . .
H85B H 0.148824 0.532236 0.258519 0.084 Uiso 1 1 calc R U . . .
H85C H 0.155675 0.509852 0.209940 0.084 Uiso 1 1 calc R U . . .
C86 C 0.2939(3) 0.45964(16) 0.26859(15) 0.0441(9) Uani 1 1 d . . . . .
H86A H 0.265963 0.437780 0.242132 0.066 Uiso 1 1 calc R U . . .
H86B H 0.254423 0.455580 0.291350 0.066 Uiso 1 1 calc R U . . .
H86C H 0.361946 0.448629 0.281565 0.066 Uiso 1 1 calc R U . . .
C87 C 0.5450(3) 0.71883(14) 0.47888(13) 0.0354(8) Uani 1 1 d . . . . .
H87A H 0.571833 0.743129 0.503740 0.053 Uiso 1 1 calc R U . . .
H87B H 0.486153 0.734345 0.459175 0.053 Uiso 1 1 calc R U . . .
H87C H 0.594733 0.712250 0.461245 0.053 Uiso 1 1 calc R U . . .
C88 C 0.4167(3) 0.71833(14) 0.54240(13) 0.0348(7) Uani 1 1 d . . . . .
H88A H 0.373996 0.711229 0.563370 0.052 Uiso 1 1 calc R U . . .
H88B H 0.380280 0.739056 0.516713 0.052 Uiso 1 1 calc R U . . .
H88C H 0.474871 0.738050 0.558220 0.052 Uiso 1 1 calc R U . . .
C89 C 1.1239(4) 0.6473(2) 0.5614(2) 0.0613(12) Uani 1 1 d . . . . .
H89A H 1.102728 0.676062 0.539862 0.092 Uiso 1 1 calc R U . . .
H89B H 1.193325 0.639087 0.562898 0.092 Uiso 1 1 calc R U . . .
H89C H 1.116135 0.657985 0.591527 0.092 Uiso 1 1 calc R U . . .
C90 C 1.0754(4) 0.5804(3) 0.50468(17) 0.0616(13) Uani 1 1 d . . . . .
H90A H 1.051166 0.543640 0.502767 0.074 Uiso 1 1 calc R U . . .
H90B H 1.146054 0.579515 0.503838 0.074 Uiso 1 1 calc R U . . .
C91 C 1.0212(3) 0.6094(2) 0.46568(15) 0.0532(11) Uani 1 1 d . . . . .
H91A H 1.047626 0.645556 0.466074 0.064 Uiso 1 1 calc R U . . .
H91B H 1.028608 0.591991 0.437385 0.064 Uiso 1 1 calc R U . . .
C92 C 0.8651(4) 0.6403(2) 0.42971(17) 0.0601(12) Uani 1 1 d . . . . .
H92A H 0.797403 0.645190 0.433218 0.090 Uiso 1 1 calc R U . . .
H92B H 0.864009 0.621071 0.401538 0.090 Uiso 1 1 calc R U . . .
H92C H 0.896215 0.674648 0.428572 0.090 Uiso 1 1 calc R U . . .
C93 C 0.3235(6) 0.6711(3) 0.1888(2) 0.0561(16) Uani 0.718(5) 1 d D U P A 1
H93A H 0.358284 0.640106 0.203616 0.084 Uiso 0.718(5) 1 calc R U P A 1
H93B H 0.262616 0.660149 0.167615 0.084 Uiso 0.718(5) 1 calc R U P A 1
H93C H 0.365837 0.689760 0.172124 0.084 Uiso 0.718(5) 1 calc R U P A 1
C94 C 0.2481(3) 0.7525(2) 0.20299(16) 0.0522(11) Uani 1 1 d D U . . .
H94A H 0.179527 0.743362 0.187566 0.063 Uiso 0.718(5) 1 calc R U P A 1
H94B H 0.280786 0.767658 0.180097 0.063 Uiso 0.718(5) 1 calc R U P A 1
H94C H 0.213235 0.765338 0.172723 0.063 Uiso 0.282(5) 1 calc R U P A 2
H94D H 0.316449 0.742633 0.202097 0.063 Uiso 0.282(5) 1 calc R U P A 2
C95 C 0.2466(3) 0.79213(19) 0.23873(17) 0.0511(11) Uani 1 1 d D U . . .
H95C H 0.278648 0.824519 0.231018 0.061 Uiso 0.282(5) 1 calc R U P A 2
H95D H 0.176887 0.800925 0.237883 0.061 Uiso 0.282(5) 1 calc R U P A 2
H95A H 0.314548 0.803309 0.253235 0.061 Uiso 0.718(5) 1 calc R U P A 1
H95B H 0.208418 0.823457 0.225524 0.061 Uiso 0.718(5) 1 calc R U P A 1
C96 C 0.1979(6) 0.8039(3) 0.3058(2) 0.0552(16) Uani 0.718(5) 1 d D U P A 1
H96A H 0.166690 0.786993 0.328045 0.083 Uiso 0.718(5) 1 calc R U P A 1
H96B H 0.264984 0.814824 0.320703 0.083 Uiso 0.718(5) 1 calc R U P A 1
H96C H 0.159330 0.834806 0.293081 0.083 Uiso 0.718(5) 1 calc R U P A 1
C97 C 0.3352(3) 0.38814(17) 0.41858(15) 0.0419(8) Uani 1 1 d . . . . .
H97 H 0.356748 0.417000 0.438270 0.050 Uiso 1 1 calc R U . . .
C98 C 0.3439(3) 0.38949(19) 0.37418(16) 0.0461(9) Uani 1 1 d . . . . .
H98 H 0.372044 0.419395 0.363160 0.055 Uiso 1 1 calc R U . . .
C99 C 0.3116(3) 0.3472(2) 0.34532(15) 0.0472(10) Uani 1 1 d . . . . .
H99 H 0.317916 0.348474 0.314750 0.057 Uiso 1 1 calc R U . . .
C100 C 0.2709(3) 0.30369(18) 0.36071(16) 0.0472(10) Uani 1 1 d . . . . .
H100 H 0.249041 0.274986 0.340897 0.057 Uiso 1 1 calc R U . . .
C101 C 0.2619(4) 0.30186(18) 0.40532(16) 0.0497(10) Uani 1 1 d . . . . .
H101 H 0.233445 0.271976 0.416219 0.060 Uiso 1 1 calc R U . . .
C102 C 0.2947(4) 0.34402(19) 0.43405(15) 0.0469(9) Uani 1 1 d . . . . .
H102 H 0.289130 0.342541 0.464724 0.056 Uiso 1 1 calc R U . . .
C103 C 0.6536(3) 0.39160(17) 0.60591(15) 0.0419(9) Uani 1 1 d . . . . .
H103 H 0.635688 0.421522 0.587055 0.050 Uiso 1 1 calc R U . . .
C104 C 0.6971(3) 0.3494(2) 0.59052(16) 0.0473(10) Uani 1 1 d . . . . .
H104 H 0.709003 0.350100 0.560852 0.057 Uiso 1 1 calc R U . . .
C105 C 0.7242(3) 0.30539(18) 0.61773(18) 0.0494(10) Uani 1 1 d . . . . .
H105 H 0.753981 0.276060 0.606699 0.059 Uiso 1 1 calc R U . . .
C106 C 0.7075(3) 0.30473(19) 0.66074(18) 0.0503(10) Uani 1 1 d . . . . .
H106 H 0.726747 0.275085 0.679783 0.060 Uiso 1 1 calc R U . . .
C107 C 0.6629(4) 0.3472(2) 0.67626(17) 0.0535(11) Uani 1 1 d . . . . .
H107 H 0.650762 0.346442 0.705886 0.064 Uiso 1 1 calc R U . . .
C108 C 0.6357(3) 0.39072(19) 0.64891(16) 0.0471(10) Uani 1 1 d . . . . .
H108 H 0.604853 0.419848 0.659660 0.056 Uiso 1 1 calc R U . . .
C93A C 0.1776(18) 0.6766(8) 0.1787(7) 0.077(6) Uani 0.282(5) 1 d D U P A 2
H93D H 0.142080 0.645714 0.186068 0.116 Uiso 0.282(5) 1 calc R U P A 2
H93E H 0.136668 0.694885 0.152618 0.116 Uiso 0.282(5) 1 calc R U P A 2
H93F H 0.239375 0.665305 0.171237 0.116 Uiso 0.282(5) 1 calc R U P A 2
O9A O 0.1991(8) 0.7114(4) 0.2170(4) 0.054(3) Uani 0.282(5) 1 d D U P A 2
C96A C 0.318(3) 0.8169(8) 0.3163(8) 0.108(10) Uani 0.282(5) 1 d D U P A 2
H96D H 0.349341 0.801986 0.345940 0.161 Uiso 0.282(5) 1 calc R U P A 2
H96E H 0.363713 0.841342 0.306715 0.161 Uiso 0.282(5) 1 calc R U P A 2
H96F H 0.257925 0.835739 0.318637 0.161 Uiso 0.282(5) 1 calc R U P A 2
O10A O 0.2943(9) 0.7773(4) 0.2852(4) 0.059(3) Uani 0.282(5) 1 d D U P A 2


_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 1.937(2) . ?
Ti1 O2 1.923(2) . ?
Ti1 O3 1.907(2) . ?
Ti1 N1 2.094(3) . ?
Ti1 N2 2.108(3) . ?
Ti1 C1 2.229(3) . ?
Ti2 O4 1.919(2) . ?
Ti2 O5 1.883(2) . ?
Ti2 O6 1.969(2) . ?
Ti2 N1 2.089(3) . ?
Ti2 N2 2.075(3) . ?
Ti2 C44 2.236(3) . ?
K1 O2 3.405(2) . ?
K1 O7 2.683(3) . ?
K1 O8 2.653(3) . ?
K1 C16 3.047(3) . ?
K1 C17 3.412(3) . ?
K1 C21 3.174(3) . ?
K1 C30 3.160(3) . ?
K1 C31 3.360(3) . ?
K1 C32 3.388(3) . ?
K1 C33 3.300(3) . ?
K1 C34 3.106(3) . ?
K1 C35 3.028(3) . ?
K2 O9 2.823(4) . ?
K2 O10 2.632(4) . ?
K2 C49 3.055(3) . ?
K2 C50 3.245(3) . ?
K2 C73 3.125(3) . ?
K2 C74 3.079(3) . ?
K2 C75 3.185(3) . ?
K2 C76 3.343(3) . ?
K2 C77 3.315(3) . ?
K2 C78 3.177(3) . ?
K2 O9A 2.710(10) . ?
K2 O10A 2.810(11) . ?
O1 C2 1.345(4) . ?
O2 C16 1.361(4) . ?
O3 C30 1.360(4) . ?
O4 C45 1.355(4) . ?
O5 C59 1.358(4) . ?
O6 C73 1.340(4) . ?
O7 C89 1.403(7) . ?
O7 C90 1.439(6) . ?
O8 C91 1.423(5) . ?
O8 C92 1.426(6) . ?
O9 C93 1.411(8) . ?
O9 C94 1.459(6) . ?
O10 C95 1.405(5) . ?
O10 C96 1.411(8) . ?
N1 N2 1.442(3) . ?
N1 C87 1.466(4) . ?
N2 C88 1.468(4) . ?
C1 C7 1.506(4) . ?
C1 C21 1.522(4) . ?
C1 C35 1.513(4) . ?
C2 C3 1.408(4) . ?
C2 C7 1.416(4) . ?
C3 C4 1.412(5) . ?
C3 C8 1.526(4) . ?
C4 C5 1.392(4) . ?
C5 C6 1.407(4) . ?
C5 C12 1.529(4) . ?
C6 C7 1.383(4) . ?
C8 C9 1.535(5) . ?
C8 C10 1.545(4) . ?
C8 C11 1.537(4) . ?
C12 C13 1.537(5) . ?
C12 C14 1.533(5) . ?
C12 C15 1.527(5) . ?
C16 C17 1.417(4) . ?
C16 C21 1.399(4) . ?
C17 C18 1.400(5) . ?
C17 C22 1.537(4) . ?
C18 C19 1.400(5) . ?
C19 C20 1.400(4) . ?
C19 C26 1.540(4) . ?
C20 C21 1.396(4) . ?
C22 C23 1.540(5) . ?
C22 C24 1.530(5) . ?
C22 C25 1.536(5) . ?
C26 C27 1.545(5) . ?
C26 C28 1.520(5) . ?
C26 C29 1.522(5) . ?
C30 C31 1.409(4) . ?
C30 C35 1.408(4) . ?
C31 C32 1.408(5) . ?
C31 C36 1.535(4) . ?
C32 C33 1.386(5) . ?
C33 C34 1.396(4) . ?
C33 C40 1.542(4) . ?
C34 C35 1.393(4) . ?
C36 C37 1.542(5) . ?
C36 C38 1.539(4) . ?
C36 C39 1.531(5) . ?
C40 C41 1.532(5) . ?
C40 C42 1.534(5) . ?
C40 C43 1.532(6) . ?
C44 C50 1.531(4) . ?
C44 C64 1.515(4) . ?
C44 C78 1.514(4) . ?
C45 C46 1.412(4) . ?
C45 C50 1.401(4) . ?
C46 C47 1.415(5) . ?
C46 C51 1.533(5) . ?
C47 C48 1.390(5) . ?
C48 C49 1.392(5) . ?
C48 C55 1.541(5) . ?
C49 C50 1.399(4) . ?
C51 C52 1.528(6) . ?
C51 C53 1.542(5) . ?
C51 C54 1.537(5) . ?
C55 C56 1.539(5) . ?
C55 C57 1.538(5) . ?
C55 C58 1.519(5) . ?
C59 C60 1.410(4) . ?
C59 C64 1.406(4) . ?
C60 C61 1.408(5) . ?
C60 C65 1.540(4) . ?
C61 C62 1.395(5) . ?
C62 C63 1.403(5) . ?
C62 C69 1.535(5) . ?
C63 C64 1.388(4) . ?
C65 C66 1.527(4) . ?
C65 C67 1.536(5) . ?
C65 C68 1.538(5) . ?
C69 C70 1.538(6) . ?
C69 C71 1.534(5) . ?
C69 C72 1.532(6) . ?
C73 C74 1.416(4) . ?
C73 C78 1.411(4) . ?
C74 C75 1.399(5) . ?
C74 C79 1.549(4) . ?
C75 C76 1.397(5) . ?
C76 C77 1.406(4) . ?
C76 C83 1.544(5) . ?
C77 C78 1.393(4) . ?
C79 C80 1.527(5) . ?
C79 C81 1.535(4) . ?
C79 C82 1.536(5) . ?
C83 C84 1.532(5) . ?
C83 C85 1.534(6) . ?
C83 C86 1.523(5) . ?
C90 C91 1.450(7) . ?
C94 C95 1.483(8) . ?
C94 O9A 1.367(10) . ?
C95 O10A 1.461(12) . ?
C97 C98 1.378(6) . ?
C97 C102 1.385(6) . ?
C98 C99 1.395(7) . ?
C99 C100 1.372(7) . ?
C100 C101 1.386(7) . ?
C101 C102 1.391(7) . ?
C103 C104 1.366(7) . ?
C103 C108 1.381(7) . ?
C104 C105 1.390(7) . ?
C105 C106 1.374(7) . ?
C106 C107 1.380(7) . ?
C107 C108 1.383(7) . ?
C93A O9A 1.435(18) . ?
C96A O10A 1.369(18) . ?

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 N1 120.77(10) . . ?
O1 Ti1 N2 83.26(10) . . ?
O1 Ti1 C1 77.59(10) . . ?
O2 Ti1 O1 108.04(10) . . ?
O2 Ti1 N1 86.38(10) . . ?
O2 Ti1 N2 112.61(10) . . ?
O2 Ti1 C1 80.53(10) . . ?
O3 Ti1 O1 129.46(10) . . ?
O3 Ti1 O2 111.44(10) . . ?
O3 Ti1 N1 92.23(11) . . ?
O3 Ti1 N2 108.43(10) . . ?
O3 Ti1 C1 79.10(10) . . ?
N1 Ti1 N2 40.15(9) . . ?
N1 Ti1 C1 160.30(11) . . ?
N2 Ti1 C1 159.55(11) . . ?
O4 Ti2 O6 103.00(10) . . ?
O4 Ti2 N1 107.99(11) . . ?
O4 Ti2 N2 88.12(10) . . ?
O4 Ti2 C44 80.27(10) . . ?
O5 Ti2 O4 119.73(10) . . ?
O5 Ti2 O6 126.01(10) . . ?
O5 Ti2 N1 111.00(10) . . ?
O5 Ti2 N2 93.01(10) . . ?
O5 Ti2 C44 78.25(10) . . ?
O6 Ti2 N1 82.25(10) . . ?
O6 Ti2 N2 121.41(11) . . ?
O6 Ti2 C44 78.22(10) . . ?
N1 Ti2 C44 160.12(11) . . ?
N2 Ti2 N1 40.54(9) . . ?
N2 Ti2 C44 159.28(11) . . ?
O2 K1 C17 41.70(6) . . ?
O7 K1 O2 135.16(10) . . ?
O7 K1 C16 120.03(10) . . ?
O7 K1 C17 96.17(10) . . ?
O7 K1 C21 123.97(9) . . ?
O7 K1 C30 156.61(11) . . ?
O7 K1 C31 134.78(10) . . ?
O7 K1 C32 114.16(10) . . ?
O7 K1 C33 106.63(10) . . ?
O7 K1 C34 118.96(10) . . ?
O7 K1 C35 144.54(10) . . ?
O8 K1 O2 110.67(9) . . ?
O8 K1 O7 63.07(9) . . ?
O8 K1 C16 124.31(10) . . ?
O8 K1 C17 110.50(10) . . ?
O8 K1 C21 150.14(10) . . ?
O8 K1 C30 119.36(9) . . ?
O8 K1 C31 102.39(9) . . ?
O8 K1 C32 105.53(10) . . ?
O8 K1 C33 123.85(10) . . ?
O8 K1 C34 147.92(11) . . ?
O8 K1 C35 145.48(10) . . ?
C16 K1 O2 23.53(7) . . ?
C16 K1 C17 24.52(8) . . ?
C16 K1 C21 25.89(8) . . ?
C16 K1 C30 79.13(8) . . ?
C16 K1 C31 103.72(8) . . ?
C16 K1 C32 117.85(8) . . ?
C16 K1 C33 108.77(8) . . ?
C16 K1 C34 84.01(8) . . ?
C21 K1 O2 41.76(7) . . ?
C21 K1 C17 43.55(7) . . ?
C21 K1 C31 90.60(8) . . ?
C21 K1 C32 97.28(8) . . ?
C21 K1 C33 83.85(8) . . ?
C30 K1 O2 67.63(7) . . ?
C30 K1 C17 103.65(8) . . ?
C30 K1 C21 66.97(8) . . ?
C30 K1 C31 24.72(7) . . ?
C30 K1 C32 42.63(8) . . ?
C30 K1 C33 51.34(8) . . ?
C31 K1 O2 89.87(7) . . ?
C31 K1 C17 128.21(8) . . ?
C31 K1 C32 24.08(8) . . ?
C32 K1 O2 110.22(7) . . ?
C32 K1 C17 140.66(8) . . ?
C33 K1 O2 111.36(7) . . ?
C33 K1 C17 125.64(8) . . ?
C33 K1 C31 43.43(8) . . ?
C33 K1 C32 23.87(8) . . ?
C34 K1 O2 89.82(7) . . ?
C34 K1 C17 101.24(8) . . ?
C34 K1 C21 58.93(8) . . ?
C34 K1 C30 45.19(8) . . ?
C34 K1 C31 51.54(8) . . ?
C34 K1 C32 42.74(8) . . ?
C34 K1 C33 24.93(8) . . ?
C35 K1 O2 66.33(7) . . ?
C35 K1 C16 67.32(8) . . ?
C35 K1 C17 89.88(8) . . ?
C35 K1 C21 47.21(8) . . ?
C35 K1 C30 26.19(8) . . ?
C35 K1 C31 45.00(8) . . ?
C35 K1 C32 50.87(8) . . ?
C35 K1 C33 45.03(8) . . ?
C35 K1 C34 26.22(8) . . ?
O9 K2 C49 154.97(11) . . ?
O9 K2 C50 176.11(10) . . ?
O9 K2 C73 116.16(10) . . ?
O9 K2 C74 89.94(10) . . ?
O9 K2 C75 79.55(10) . . ?
O9 K2 C76 92.45(10) . . ?
O9 K2 C77 116.77(10) . . ?
O9 K2 C78 131.47(10) . . ?
O10 K2 O9 60.45(12) . . ?
O10 K2 C49 117.83(10) . . ?
O10 K2 C50 123.43(10) . . ?
O10 K2 C73 140.63(11) . . ?
O10 K2 C74 130.53(10) . . ?
O10 K2 C75 136.43(10) . . ?
O10 K2 C76 152.75(11) . . ?
O10 K2 C77 174.90(11) . . ?
O10 K2 C78 160.36(11) . . ?
C49 K2 C50 25.42(8) . . ?
C49 K2 C73 81.50(8) . . ?
C49 K2 C74 105.32(9) . . ?
C49 K2 C75 105.70(9) . . ?
C49 K2 C76 85.17(9) . . ?
C49 K2 C77 62.58(8) . . ?
C49 K2 C78 59.22(8) . . ?
C50 K2 C76 83.69(8) . . ?
C50 K2 C77 59.39(8) . . ?
C73 K2 C50 60.88(8) . . ?
C73 K2 C75 44.88(8) . . ?
C73 K2 C76 51.50(8) . . ?
C73 K2 C77 44.01(8) . . ?
C73 K2 C78 25.87(8) . . ?
C74 K2 C50 86.94(8) . . ?
C74 K2 C73 26.37(8) . . ?
C74 K2 C75 25.74(9) . . ?
C74 K2 C76 44.73(9) . . ?
C74 K2 C77 52.09(8) . . ?
C74 K2 C78 46.17(8) . . ?
C75 K2 C50 96.66(8) . . ?
C75 K2 C76 24.55(8) . . ?
C75 K2 C77 43.30(8) . . ?
C77 K2 C76 24.38(8) . . ?
C78 K2 C50 44.77(7) . . ?
C78 K2 C75 51.93(8) . . ?
C78 K2 C76 43.89(8) . . ?
C78 K2 C77 24.67(8) . . ?
O9A K2 C49 129.0(2) . . ?
O9A K2 C50 153.3(2) . . ?
O9A K2 C73 144.4(3) . . ?
O9A K2 C74 118.1(3) . . ?
O9A K2 C75 102.7(3) . . ?
O9A K2 C76 106.9(3) . . ?
O9A K2 C77 127.5(3) . . ?
O9A K2 C78 150.8(3) . . ?
O9A K2 O10A 59.8(4) . . ?
O10A K2 C49 134.3(3) . . ?
O10A K2 C50 126.5(3) . . ?
O10A K2 C73 115.0(2) . . ?
O10A K2 C74 104.0(2) . . ?
O10A K2 C75 115.8(3) . . ?
O10A K2 C76 139.2(3) . . ?
O10A K2 C77 156.1(2) . . ?
O10A K2 C78 139.5(2) . . ?
C2 O1 Ti1 121.66(18) . . ?
Ti1 O2 K1 103.66(9) . . ?
C16 O2 Ti1 119.86(19) . . ?
C16 O2 K1 63.35(15) . . ?
C30 O3 Ti1 121.09(19) . . ?
C45 O4 Ti2 120.81(19) . . ?
C59 O5 Ti2 123.4(2) . . ?
C73 O6 Ti2 121.09(19) . . ?
C89 O7 K1 124.9(3) . . ?
C89 O7 C90 115.6(4) . . ?
C90 O7 K1 104.7(3) . . ?
C91 O8 K1 118.2(2) . . ?
C91 O8 C92 110.1(4) . . ?
C92 O8 K1 127.4(3) . . ?
C93 O9 K2 125.8(3) . . ?
C93 O9 C94 113.6(4) . . ?
C94 O9 K2 112.1(3) . . ?
C95 O10 K2 122.9(3) . . ?
C95 O10 C96 109.7(5) . . ?
C96 O10 K2 111.5(3) . . ?
Ti2 N1 Ti1 111.67(12) . . ?
N2 N1 Ti1 70.44(14) . . ?
N2 N1 Ti2 69.22(14) . . ?
N2 N1 C87 120.3(3) . . ?
C87 N1 Ti1 128.6(2) . . ?
C87 N1 Ti2 119.1(2) . . ?
Ti2 N2 Ti1 111.67(12) . . ?
N1 N2 Ti1 69.42(14) . . ?
N1 N2 Ti2 70.24(15) . . ?
N1 N2 C88 119.2(3) . . ?
C88 N2 Ti1 119.4(2) . . ?
C88 N2 Ti2 128.1(2) . . ?
C7 C1 Ti1 106.77(18) . . ?
C7 C1 C21 110.2(2) . . ?
C7 C1 C35 118.2(2) . . ?
C21 C1 Ti1 104.26(19) . . ?
C35 C1 Ti1 106.33(19) . . ?
C35 C1 C21 110.1(2) . . ?
O1 C2 C3 122.5(3) . . ?
O1 C2 C7 116.7(2) . . ?
C3 C2 C7 120.8(3) . . ?
C2 C3 C4 116.9(3) . . ?
C2 C3 C8 120.8(3) . . ?
C4 C3 C8 122.2(3) . . ?
C5 C4 C3 123.4(3) . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 C12 123.3(3) . . ?
C6 C5 C12 119.1(3) . . ?
C7 C6 C5 121.5(3) . . ?
C2 C7 C1 112.8(3) . . ?
C6 C7 C1 127.3(3) . . ?
C6 C7 C2 119.6(3) . . ?
C3 C8 C9 109.8(3) . . ?
C3 C8 C10 112.5(3) . . ?
C3 C8 C11 110.3(2) . . ?
C9 C8 C10 107.9(3) . . ?
C9 C8 C11 109.4(3) . . ?
C11 C8 C10 106.9(3) . . ?
C5 C12 C13 112.8(3) . . ?
C5 C12 C14 109.8(3) . . ?
C14 C12 C13 108.1(3) . . ?
C15 C12 C5 109.8(3) . . ?
C15 C12 C13 107.6(3) . . ?
C15 C12 C14 108.6(3) . . ?
O2 C16 K1 93.12(17) . . ?
O2 C16 C17 121.7(3) . . ?
O2 C16 C21 117.1(3) . . ?
C17 C16 K1 92.29(18) . . ?
C21 C16 K1 82.12(17) . . ?
C21 C16 C17 121.2(3) . . ?
C16 C17 K1 63.19(16) . . ?
C16 C17 C22 120.9(3) . . ?
C18 C17 K1 97.5(2) . . ?
C18 C17 C16 116.7(3) . . ?
C18 C17 C22 122.4(3) . . ?
C22 C17 K1 106.2(2) . . ?
C17 C18 C19 123.8(3) . . ?
C18 C19 C20 117.3(3) . . ?
C18 C19 C26 120.4(3) . . ?
C20 C19 C26 122.3(3) . . ?
C21 C20 C19 121.4(3) . . ?
C1 C21 K1 93.29(16) . . ?
C16 C21 K1 71.99(17) . . ?
C16 C21 C1 116.0(3) . . ?
C20 C21 K1 100.91(19) . . ?
C20 C21 C1 124.4(3) . . ?
C20 C21 C16 119.5(3) . . ?
C17 C22 C23 109.0(3) . . ?
C24 C22 C17 112.7(3) . . ?
C24 C22 C23 107.1(3) . . ?
C24 C22 C25 108.3(3) . . ?
C25 C22 C17 109.7(3) . . ?
C25 C22 C23 109.9(3) . . ?
C22 C23 K1 101.8(2) . . ?
C19 C26 C27 108.8(3) . . ?
C28 C26 C19 109.6(3) . . ?
C28 C26 C27 108.4(3) . . ?
C28 C26 C29 109.9(3) . . ?
C29 C26 C19 112.2(3) . . ?
C29 C26 C27 107.8(3) . . ?
O3 C30 K1 109.84(18) . . ?
O3 C30 C31 121.6(3) . . ?
O3 C30 C35 116.2(3) . . ?
C31 C30 K1 85.61(17) . . ?
C35 C30 K1 71.68(16) . . ?
C35 C30 C31 122.0(3) . . ?
C30 C31 K1 69.67(16) . . ?
C30 C31 C36 122.0(3) . . ?
C32 C31 K1 79.05(18) . . ?
C32 C31 C30 116.1(3) . . ?
C32 C31 C36 121.8(3) . . ?
C36 C31 K1 116.67(19) . . ?
C31 C32 K1 76.86(18) . . ?
C33 C32 K1 74.53(19) . . ?
C33 C32 C31 123.9(3) . . ?
C32 C33 K1 81.60(19) . . ?
C32 C33 C34 117.8(3) . . ?
C32 C33 C40 122.8(3) . . ?
C34 C33 K1 69.72(17) . . ?
C34 C33 C40 119.3(3) . . ?
C40 C33 K1 115.2(2) . . ?
C33 C34 K1 85.35(18) . . ?
C35 C34 K1 73.78(17) . . ?
C35 C34 C33 121.8(3) . . ?
C1 C35 K1 99.33(17) . . ?
C30 C35 K1 82.13(17) . . ?
C30 C35 C1 114.5(3) . . ?
C34 C35 K1 80.00(17) . . ?
C34 C35 C1 126.3(3) . . ?
C34 C35 C30 118.5(3) . . ?
C31 C36 C37 109.1(3) . . ?
C31 C36 C38 111.9(3) . . ?
C38 C36 C37 107.5(3) . . ?
C39 C36 C31 111.5(3) . . ?
C39 C36 C37 109.4(3) . . ?
C39 C36 C38 107.3(3) . . ?
C41 C40 C33 112.5(3) . . ?
C41 C40 C42 107.8(3) . . ?
C42 C40 C33 110.5(3) . . ?
C43 C40 C33 108.6(3) . . ?
C43 C40 C41 108.1(3) . . ?
C43 C40 C42 109.2(3) . . ?
C50 C44 Ti2 104.84(19) . . ?
C64 C44 Ti2 106.71(19) . . ?
C64 C44 C50 113.4(2) . . ?
C78 C44 Ti2 106.26(19) . . ?
C78 C44 C50 106.9(2) . . ?
C78 C44 C64 117.7(2) . . ?
O4 C45 C46 121.8(3) . . ?
O4 C45 C50 117.1(3) . . ?
C50 C45 C46 121.1(3) . . ?
C45 C46 C47 116.8(3) . . ?
C45 C46 C51 121.7(3) . . ?
C47 C46 C51 121.5(3) . . ?
C48 C47 C46 123.6(3) . . ?
C47 C48 K2 95.1(2) . . ?
C47 C48 C49 117.2(3) . . ?
C47 C48 C55 122.1(3) . . ?
C49 C48 K2 64.78(17) . . ?
C49 C48 C55 120.5(3) . . ?
C55 C48 K2 105.02(19) . . ?
C48 C49 K2 90.89(19) . . ?
C48 C49 C50 122.2(3) . . ?
C50 C49 K2 84.92(18) . . ?
C44 C50 K2 101.57(17) . . ?
C45 C50 K2 97.58(19) . . ?
C45 C50 C44 115.7(3) . . ?
C49 C50 K2 69.66(17) . . ?
C49 C50 C44 125.2(3) . . ?
C49 C50 C45 119.1(3) . . ?
C46 C51 C53 110.7(3) . . ?
C46 C51 C54 112.8(3) . . ?
C52 C51 C46 109.1(3) . . ?
C52 C51 C53 108.9(3) . . ?
C52 C51 C54 107.2(3) . . ?
C54 C51 C53 108.0(3) . . ?
C56 C55 C48 111.8(3) . . ?
C57 C55 C48 108.5(3) . . ?
C57 C55 C56 107.8(3) . . ?
C58 C55 C48 111.0(3) . . ?
C58 C55 C56 108.7(3) . . ?
C58 C55 C57 109.0(4) . . ?
C55 C57 K2 102.6(2) . . ?
O5 C59 C60 122.6(3) . . ?
O5 C59 C64 115.7(3) . . ?
C64 C59 C60 121.5(3) . . ?
C59 C60 C65 121.9(3) . . ?
C61 C60 C59 116.5(3) . . ?
C61 C60 C65 121.5(3) . . ?
C62 C61 C60 123.7(3) . . ?
C61 C62 C63 117.2(3) . . ?
C61 C62 C69 123.2(3) . . ?
C63 C62 C69 119.4(3) . . ?
C64 C63 C62 122.0(3) . . ?
C59 C64 C44 113.9(3) . . ?
C63 C64 C44 126.9(3) . . ?
C63 C64 C59 119.0(3) . . ?
C66 C65 C60 112.3(3) . . ?
C66 C65 C67 107.9(3) . . ?
C66 C65 C68 107.7(3) . . ?
C67 C65 C60 110.0(3) . . ?
C67 C65 C68 108.6(3) . . ?
C68 C65 C60 110.3(3) . . ?
C62 C69 C70 112.2(3) . . ?
C71 C69 C62 110.2(3) . . ?
C71 C69 C70 107.3(4) . . ?
C72 C69 C62 108.8(3) . . ?
C72 C69 C70 109.1(4) . . ?
C72 C69 C71 109.2(4) . . ?
O6 C73 K2 114.8(2) . . ?
O6 C73 C74 122.4(3) . . ?
O6 C73 C78 117.1(3) . . ?
C74 C73 K2 75.00(18) . . ?
C78 C73 K2 79.13(18) . . ?
C78 C73 C74 120.5(3) . . ?
C73 C74 K2 78.62(18) . . ?
C73 C74 C79 120.5(3) . . ?
C75 C74 K2 81.36(19) . . ?
C75 C74 C73 117.7(3) . . ?
C75 C74 C79 121.8(3) . . ?
C79 C74 K2 107.70(19) . . ?
C74 C75 K2 72.90(18) . . ?
C76 C75 K2 84.09(19) . . ?
C76 C75 C74 122.9(3) . . ?
C75 C76 K2 71.36(18) . . ?
C75 C76 C77 117.9(3) . . ?
C75 C76 C83 123.0(3) . . ?
C77 C76 K2 76.70(18) . . ?
C77 C76 C83 119.1(3) . . ?
C83 C76 K2 119.6(2) . . ?
C76 C77 K2 78.92(19) . . ?
C78 C77 K2 72.09(18) . . ?
C78 C77 C76 121.4(3) . . ?
C44 C78 K2 104.97(18) . . ?
C73 C78 K2 75.00(18) . . ?
C73 C78 C44 114.1(3) . . ?
C77 C78 K2 83.24(19) . . ?
C77 C78 C44 126.3(3) . . ?
C77 C78 C73 119.2(3) . . ?
C80 C79 C74 110.1(3) . . ?
C80 C79 C81 107.7(3) . . ?
C80 C79 C82 109.4(3) . . ?
C81 C79 C74 112.5(3) . . ?
C81 C79 C82 107.3(3) . . ?
C82 C79 C74 109.7(2) . . ?
C79 C82 K2 90.27(19) . . ?
C84 C83 C76 112.8(3) . . ?
C84 C83 C85 110.5(4) . . ?
C85 C83 C76 108.9(3) . . ?
C86 C83 C76 109.6(3) . . ?
C86 C83 C84 106.4(4) . . ?
C86 C83 C85 108.7(4) . . ?
O7 C90 C91 113.0(4) . . ?
O8 C91 C90 108.8(4) . . ?
O9 C94 C95 111.5(4) . . ?
O9A C94 C95 101.7(6) . . ?
O10 C95 C94 106.8(4) . . ?
O10A C95 C94 116.6(6) . . ?
O10 C96 K2 45.9(3) . . ?
C98 C97 C102 118.9(4) . . ?
C97 C98 C99 120.3(4) . . ?
C100 C99 C98 120.6(4) . . ?
C99 C100 C101 119.6(4) . . ?
C100 C101 C102 119.6(4) . . ?
C97 C102 C101 120.9(4) . . ?
C104 C103 C108 119.9(4) . . ?
C103 C104 C105 120.8(4) . . ?
C106 C105 C104 119.3(4) . . ?
C105 C106 C107 120.0(4) . . ?
C106 C107 C108 120.4(4) . . ?
C103 C108 C107 119.6(4) . . ?
C94 O9A K2 122.5(7) . . ?
C94 O9A C93A 104.4(12) . . ?
C93A O9A K2 120.7(11) . . ?
C95 O10A K2 110.6(6) . . ?
C96A O10A K2 126.6(14) . . ?
C96A O10A C95 117.3(12) . . ?

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 -172.7(2) . . . . ?
Ti1 O1 C2 C7 7.7(4) . . . . ?
Ti1 O2 C16 K1 90.96(17) . . . . ?
Ti1 O2 C16 C17 -174.4(2) . . . . ?
Ti1 O2 C16 C21 8.2(4) . . . . ?
Ti1 O3 C30 K1 -60.4(2) . . . . ?
Ti1 O3 C30 C31 -157.7(2) . . . . ?
Ti1 O3 C30 C35 18.4(3) . . . . ?
Ti1 N1 N2 Ti2 -123.64(9) . . . . ?
Ti1 N1 N2 C88 113.0(2) . . . . ?
Ti1 C1 C7 C2 -20.1(3) . . . . ?
Ti1 C1 C7 C6 166.4(3) . . . . ?
Ti1 C1 C21 K1 -84.12(13) . . . . ?
Ti1 C1 C21 C16 -12.6(3) . . . . ?
Ti1 C1 C21 C20 170.3(2) . . . . ?
Ti1 C1 C35 K1 80.81(14) . . . . ?
Ti1 C1 C35 C30 -4.7(3) . . . . ?
Ti1 C1 C35 C34 165.2(2) . . . . ?
Ti2 O4 C45 C46 -168.0(2) . . . . ?
Ti2 O4 C45 C50 11.5(4) . . . . ?
Ti2 O5 C59 C60 -162.3(2) . . . . ?
Ti2 O5 C59 C64 14.2(3) . . . . ?
Ti2 O6 C73 K2 92.5(2) . . . . ?
Ti2 O6 C73 C74 179.9(2) . . . . ?
Ti2 O6 C73 C78 2.3(4) . . . . ?
Ti2 N1 N2 Ti1 123.64(9) . . . . ?
Ti2 N1 N2 C88 -123.3(3) . . . . ?
Ti2 C44 C50 K2 100.01(13) . . . . ?
Ti2 C44 C50 C45 -4.4(3) . . . . ?
Ti2 C44 C50 C49 173.2(3) . . . . ?
Ti2 C44 C64 C59 -6.7(3) . . . . ?
Ti2 C44 C64 C63 168.0(3) . . . . ?
Ti2 C44 C78 K2 -98.59(14) . . . . ?
Ti2 C44 C78 C73 -18.6(3) . . . . ?
Ti2 C44 C78 C77 168.8(3) . . . . ?
K1 O2 C16 C17 94.6(3) . . . . ?
K1 O2 C16 C21 -82.7(2) . . . . ?
K1 O7 C90 C91 63.4(5) . . . . ?
K1 O8 C91 C90 20.4(6) . . . . ?
K1 C16 C17 C18 -84.8(3) . . . . ?
K1 C16 C17 C22 93.5(3) . . . . ?
K1 C16 C21 C1 -84.7(2) . . . . ?
K1 C16 C21 C20 92.6(3) . . . . ?
K1 C17 C18 C19 -64.7(3) . . . . ?
K1 C17 C22 C23 7.4(3) . . . . ?
K1 C17 C22 C24 -111.3(3) . . . . ?
K1 C17 C22 C25 127.8(2) . . . . ?
K1 C30 C31 C32 66.0(3) . . . . ?
K1 C30 C31 C36 -109.4(3) . . . . ?
K1 C30 C35 C1 96.7(2) . . . . ?
K1 C30 C35 C34 -74.1(2) . . . . ?
K1 C31 C32 C33 60.9(3) . . . . ?
K1 C31 C36 C37 -20.4(3) . . . . ?
K1 C31 C36 C38 98.4(3) . . . . ?
K1 C31 C36 C39 -141.4(2) . . . . ?
K1 C32 C33 C34 61.7(3) . . . . ?
K1 C32 C33 C40 -114.7(3) . . . . ?
K1 C33 C34 C35 67.7(3) . . . . ?
K1 C33 C40 C41 -106.8(3) . . . . ?
K1 C33 C40 C42 132.6(3) . . . . ?
K1 C33 C40 C43 12.9(3) . . . . ?
K1 C34 C35 C1 -94.3(3) . . . . ?
K1 C34 C35 C30 75.3(2) . . . . ?
K2 O9 C94 C95 43.8(4) . . . . ?
K2 O10 C95 C94 46.0(4) . . . . ?
K2 C48 C49 C50 84.5(3) . . . . ?
K2 C48 C55 C56 -128.0(3) . . . . ?
K2 C48 C55 C57 -9.3(3) . . . . ?
K2 C48 C55 C58 110.5(3) . . . . ?
K2 C49 C50 C44 -90.0(3) . . . . ?
K2 C49 C50 C45 87.4(3) . . . . ?
K2 C73 C74 C75 -73.8(3) . . . . ?
K2 C73 C74 C79 104.0(3) . . . . ?
K2 C73 C78 C44 -100.0(2) . . . . ?
K2 C73 C78 C77 73.2(3) . . . . ?
K2 C74 C75 C76 -70.9(3) . . . . ?
K2 C74 C79 C80 150.6(2) . . . . ?
K2 C74 C79 C81 -89.2(3) . . . . ?
K2 C74 C79 C82 30.1(3) . . . . ?
K2 C75 C76 C77 -63.1(3) . . . . ?
K2 C75 C76 C83 113.8(3) . . . . ?
K2 C76 C77 C78 -60.9(3) . . . . ?
K2 C76 C83 C84 95.6(4) . . . . ?
K2 C76 C83 C85 -27.4(4) . . . . ?
K2 C76 C83 C86 -146.1(3) . . . . ?
K2 C77 C78 C44 103.6(3) . . . . ?
K2 C77 C78 C73 -68.6(3) . . . . ?
O1 C2 C3 C4 176.3(3) . . . . ?
O1 C2 C3 C8 -3.3(5) . . . . ?
O1 C2 C7 C1 10.4(4) . . . . ?
O1 C2 C7 C6 -175.5(3) . . . . ?
O2 C16 C17 K1 -95.1(3) . . . . ?
O2 C16 C17 C18 -179.9(3) . . . . ?
O2 C16 C17 C22 -1.6(5) . . . . ?
O2 C16 C21 K1 89.5(2) . . . . ?
O2 C16 C21 C1 4.7(4) . . . . ?
O2 C16 C21 C20 -177.9(3) . . . . ?
O3 C30 C31 K1 110.6(3) . . . . ?
O3 C30 C31 C32 176.7(3) . . . . ?
O3 C30 C31 C36 1.2(4) . . . . ?
O3 C30 C35 K1 -103.6(2) . . . . ?
O3 C30 C35 C1 -6.9(4) . . . . ?
O3 C30 C35 C34 -177.7(3) . . . . ?
O4 Ti2 O5 C59 57.5(3) . . . . ?
O4 C45 C46 C47 -178.9(3) . . . . ?
O4 C45 C46 C51 -0.7(5) . . . . ?
O4 C45 C50 K2 -110.1(2) . . . . ?
O4 C45 C50 C44 -3.3(4) . . . . ?
O4 C45 C50 C49 179.0(3) . . . . ?
O5 C59 C60 C61 178.5(3) . . . . ?
O5 C59 C60 C65 2.4(4) . . . . ?
O5 C59 C64 C44 -2.8(4) . . . . ?
O5 C59 C64 C63 -177.9(3) . . . . ?
O6 Ti2 O5 C59 -79.8(2) . . . . ?
O6 C73 C74 K2 -110.1(3) . . . . ?
O6 C73 C74 C75 176.0(3) . . . . ?
O6 C73 C74 C79 -6.2(5) . . . . ?
O6 C73 C78 K2 112.4(3) . . . . ?
O6 C73 C78 C44 12.5(4) . . . . ?
O6 C73 C78 C77 -174.4(3) . . . . ?
O7 C90 C91 O8 -58.1(6) . . . . ?
O9 C94 C95 O10 -57.5(5) . . . . ?
N1 Ti2 O5 C59 -175.6(2) . . . . ?
N2 Ti2 O5 C59 147.1(2) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C2 C3 C8 C9 64.7(4) . . . . ?
C2 C3 C8 C10 -175.1(3) . . . . ?
C2 C3 C8 C11 -55.9(4) . . . . ?
C3 C2 C7 C1 -169.2(3) . . . . ?
C3 C2 C7 C6 4.9(4) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C3 C4 C5 C12 178.6(3) . . . . ?
C4 C3 C8 C9 -115.0(3) . . . . ?
C4 C3 C8 C10 5.3(4) . . . . ?
C4 C3 C8 C11 124.4(3) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C4 C5 C12 C13 1.2(5) . . . . ?
C4 C5 C12 C14 121.9(3) . . . . ?
C4 C5 C12 C15 -118.7(4) . . . . ?
C5 C6 C7 C1 170.5(3) . . . . ?
C5 C6 C7 C2 -2.7(5) . . . . ?
C6 C5 C12 C13 178.8(3) . . . . ?
C6 C5 C12 C14 -60.5(4) . . . . ?
C6 C5 C12 C15 58.8(4) . . . . ?
C7 C1 C21 K1 161.6(2) . . . . ?
C7 C1 C21 C16 -126.8(3) . . . . ?
C7 C1 C21 C20 56.0(4) . . . . ?
C7 C1 C35 K1 -159.3(2) . . . . ?
C7 C1 C35 C30 115.1(3) . . . . ?
C7 C1 C35 C34 -74.9(4) . . . . ?
C7 C2 C3 C4 -4.1(4) . . . . ?
C7 C2 C3 C8 176.3(3) . . . . ?
C8 C3 C4 C5 -179.2(3) . . . . ?
C12 C5 C6 C7 -177.9(3) . . . . ?
C16 C17 C18 C19 -1.0(5) . . . . ?
C16 C17 C22 C23 -60.6(4) . . . . ?
C16 C17 C22 C24 -179.4(3) . . . . ?
C16 C17 C22 C25 59.8(4) . . . . ?
C17 C16 C21 K1 -87.9(3) . . . . ?
C17 C16 C21 C1 -172.6(3) . . . . ?
C17 C16 C21 C20 4.7(4) . . . . ?
C17 C18 C19 C20 2.6(5) . . . . ?
C17 C18 C19 C26 -178.7(3) . . . . ?
C17 C22 C23 K1 -7.1(3) . . . . ?
C18 C17 C22 C23 117.6(4) . . . . ?
C18 C17 C22 C24 -1.1(5) . . . . ?
C18 C17 C22 C25 -122.0(3) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C18 C19 C26 C27 -60.8(4) . . . . ?
C18 C19 C26 C28 57.6(4) . . . . ?
C18 C19 C26 C29 -180.0(3) . . . . ?
C19 C20 C21 K1 72.3(3) . . . . ?
C19 C20 C21 C1 174.0(3) . . . . ?
C19 C20 C21 C16 -3.0(4) . . . . ?
C20 C19 C26 C27 117.8(3) . . . . ?
C20 C19 C26 C28 -123.8(4) . . . . ?
C20 C19 C26 C29 -1.4(5) . . . . ?
C21 C1 C7 C2 92.6(3) . . . . ?
C21 C1 C7 C6 -81.0(4) . . . . ?
C21 C1 C35 K1 -31.5(2) . . . . ?
C21 C1 C35 C30 -117.1(3) . . . . ?
C21 C1 C35 C34 52.8(4) . . . . ?
C21 C16 C17 K1 82.2(3) . . . . ?
C21 C16 C17 C18 -2.7(4) . . . . ?
C21 C16 C17 C22 175.7(3) . . . . ?
C22 C17 C18 C19 -179.3(3) . . . . ?
C24 C22 C23 K1 115.2(3) . . . . ?
C25 C22 C23 K1 -127.4(2) . . . . ?
C26 C19 C20 C21 -179.2(3) . . . . ?
C30 C31 C32 K1 -60.8(2) . . . . ?
C30 C31 C32 C33 0.1(5) . . . . ?
C30 C31 C36 C37 61.3(4) . . . . ?
C30 C31 C36 C38 -179.9(3) . . . . ?
C30 C31 C36 C39 -59.7(4) . . . . ?
C31 C30 C35 K1 72.4(3) . . . . ?
C31 C30 C35 C1 169.1(3) . . . . ?
C31 C30 C35 C34 -1.6(4) . . . . ?
C31 C32 C33 K1 -62.0(3) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C31 C32 C33 C40 -176.6(3) . . . . ?
C32 C31 C36 C37 -113.9(3) . . . . ?
C32 C31 C36 C38 4.9(4) . . . . ?
C32 C31 C36 C39 125.1(3) . . . . ?
C32 C33 C34 K1 -68.3(3) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C32 C33 C40 C41 -10.4(5) . . . . ?
C32 C33 C40 C42 -131.0(4) . . . . ?
C32 C33 C40 C43 109.3(4) . . . . ?
C33 C34 C35 K1 -73.8(3) . . . . ?
C33 C34 C35 C1 -168.1(3) . . . . ?
C33 C34 C35 C30 1.5(4) . . . . ?
C34 C33 C40 C41 173.3(4) . . . . ?
C34 C33 C40 C42 52.7(4) . . . . ?
C34 C33 C40 C43 -67.0(4) . . . . ?
C35 C1 C7 C2 -139.7(3) . . . . ?
C35 C1 C7 C6 46.8(4) . . . . ?
C35 C1 C21 K1 29.6(2) . . . . ?
C35 C1 C21 C16 101.1(3) . . . . ?
C35 C1 C21 C20 -76.1(4) . . . . ?
C35 C30 C31 K1 -65.2(2) . . . . ?
C35 C30 C31 C32 0.8(4) . . . . ?
C35 C30 C31 C36 -174.6(3) . . . . ?
C36 C31 C32 K1 114.7(3) . . . . ?
C36 C31 C32 C33 175.6(3) . . . . ?
C40 C33 C34 K1 108.3(3) . . . . ?
C40 C33 C34 C35 175.9(3) . . . . ?
C44 Ti2 O5 C59 -14.0(2) . . . . ?
C45 C46 C47 C48 0.1(5) . . . . ?
C45 C46 C51 C52 -62.2(4) . . . . ?
C45 C46 C51 C53 57.6(4) . . . . ?
C45 C46 C51 C54 178.8(3) . . . . ?
C46 C45 C50 K2 69.3(3) . . . . ?
C46 C45 C50 C44 176.1(3) . . . . ?
C46 C45 C50 C49 -1.6(5) . . . . ?
C46 C47 C48 K2 -66.2(3) . . . . ?
C46 C47 C48 C49 -2.0(5) . . . . ?
C46 C47 C48 C55 -177.5(3) . . . . ?
C47 C46 C51 C52 115.9(4) . . . . ?
C47 C46 C51 C53 -124.3(4) . . . . ?
C47 C46 C51 C54 -3.2(5) . . . . ?
C47 C48 C49 K2 -82.4(3) . . . . ?
C47 C48 C49 C50 2.1(5) . . . . ?
C47 C48 C55 C56 -21.9(5) . . . . ?
C47 C48 C55 C57 96.8(4) . . . . ?
C47 C48 C55 C58 -143.4(4) . . . . ?
C48 C49 C50 K2 -87.8(3) . . . . ?
C48 C49 C50 C44 -177.9(3) . . . . ?
C48 C49 C50 C45 -0.4(5) . . . . ?
C48 C55 C57 K2 9.0(3) . . . . ?
C49 C48 C55 C56 162.8(3) . . . . ?
C49 C48 C55 C57 -78.5(4) . . . . ?
C49 C48 C55 C58 41.3(5) . . . . ?
C50 C44 C64 C59 -121.6(3) . . . . ?
C50 C44 C64 C63 53.0(4) . . . . ?
C50 C44 C78 K2 13.0(3) . . . . ?
C50 C44 C78 C73 93.0(3) . . . . ?
C50 C44 C78 C77 -79.6(4) . . . . ?
C50 C45 C46 C47 1.7(5) . . . . ?
C50 C45 C46 C51 179.8(3) . . . . ?
C51 C46 C47 C48 -178.0(3) . . . . ?
C55 C48 C49 K2 93.1(3) . . . . ?
C55 C48 C49 C50 177.7(3) . . . . ?
C56 C55 C57 K2 130.2(3) . . . . ?
C58 C55 C57 K2 -112.0(3) . . . . ?
C59 C60 C61 C62 -1.1(5) . . . . ?
C59 C60 C65 C66 177.9(3) . . . . ?
C59 C60 C65 C67 57.7(4) . . . . ?
C59 C60 C65 C68 -62.0(4) . . . . ?
C60 C59 C64 C44 173.8(3) . . . . ?
C60 C59 C64 C63 -1.3(4) . . . . ?
C60 C61 C62 C63 -0.8(5) . . . . ?
C60 C61 C62 C69 -176.2(3) . . . . ?
C61 C60 C65 C66 2.0(4) . . . . ?
C61 C60 C65 C67 -118.2(3) . . . . ?
C61 C60 C65 C68 122.1(3) . . . . ?
C61 C62 C63 C64 1.8(5) . . . . ?
C61 C62 C69 C70 -12.5(5) . . . . ?
C61 C62 C69 C71 -132.0(4) . . . . ?
C61 C62 C69 C72 108.3(4) . . . . ?
C62 C63 C64 C44 -175.1(3) . . . . ?
C62 C63 C64 C59 -0.7(5) . . . . ?
C63 C62 C69 C70 172.2(4) . . . . ?
C63 C62 C69 C71 52.7(5) . . . . ?
C63 C62 C69 C72 -67.0(4) . . . . ?
C64 C44 C50 K2 -143.9(2) . . . . ?
C64 C44 C50 C45 111.7(3) . . . . ?
C64 C44 C50 C49 -70.8(4) . . . . ?
C64 C44 C78 K2 142.0(2) . . . . ?
C64 C44 C78 C73 -138.0(3) . . . . ?
C64 C44 C78 C77 49.4(4) . . . . ?
C64 C59 C60 C61 2.2(4) . . . . ?
C64 C59 C60 C65 -173.9(3) . . . . ?
C65 C60 C61 C62 175.0(3) . . . . ?
C69 C62 C63 C64 177.3(3) . . . . ?
C73 C74 C75 K2 72.2(3) . . . . ?
C73 C74 C75 C76 1.3(5) . . . . ?
C73 C74 C79 C80 63.6(4) . . . . ?
C73 C74 C79 C81 -176.2(3) . . . . ?
C73 C74 C79 C82 -56.9(4) . . . . ?
C74 C73 C78 K2 -65.2(3) . . . . ?
C74 C73 C78 C44 -165.2(3) . . . . ?
C74 C73 C78 C77 7.9(5) . . . . ?
C74 C75 C76 K2 65.2(3) . . . . ?
C74 C75 C76 C77 2.2(5) . . . . ?
C74 C75 C76 C83 179.0(3) . . . . ?
C74 C79 C82 K2 -24.8(2) . . . . ?
C75 C74 C79 C80 -118.7(4) . . . . ?
C75 C74 C79 C81 1.5(4) . . . . ?
C75 C74 C79 C82 120.8(3) . . . . ?
C75 C76 C77 K2 60.2(3) . . . . ?
C75 C76 C77 C78 -0.7(5) . . . . ?
C75 C76 C83 C84 9.5(5) . . . . ?
C75 C76 C83 C85 -113.4(4) . . . . ?
C75 C76 C83 C86 127.8(4) . . . . ?
C76 C77 C78 K2 64.3(3) . . . . ?
C76 C77 C78 C44 167.9(3) . . . . ?
C76 C77 C78 C73 -4.3(5) . . . . ?
C77 C76 C83 C84 -173.7(4) . . . . ?
C77 C76 C83 C85 63.3(5) . . . . ?
C77 C76 C83 C86 -55.4(4) . . . . ?
C78 C44 C50 K2 -12.5(2) . . . . ?
C78 C44 C50 C45 -116.9(3) . . . . ?
C78 C44 C50 C49 60.6(4) . . . . ?
C78 C44 C64 C59 112.5(3) . . . . ?
C78 C44 C64 C63 -72.8(4) . . . . ?
C78 C73 C74 K2 67.4(3) . . . . ?
C78 C73 C74 C75 -6.4(5) . . . . ?
C78 C73 C74 C79 171.4(3) . . . . ?
C79 C74 C75 K2 -105.5(3) . . . . ?
C79 C74 C75 C76 -176.4(3) . . . . ?
C80 C79 C82 K2 -145.7(2) . . . . ?
C81 C79 C82 K2 97.7(2) . . . . ?
C83 C76 C77 K2 -116.7(3) . . . . ?
C83 C76 C77 C78 -177.6(3) . . . . ?
C87 N1 N2 Ti1 -124.0(3) . . . . ?
C87 N1 N2 Ti2 112.4(3) . . . . ?
C87 N1 N2 C88 -11.0(4) . . . . ?
C89 O7 C90 C91 -78.0(6) . . . . ?
C92 O8 C91 C90 178.8(5) . . . . ?
C93 O9 C94 C95 -166.3(5) . . . . ?
C94 C95 O10A K2 -42.1(8) . . . . ?
C94 C95 O10A C96A 162(2) . . . . ?
C95 O10 C96 K2 -139.6(4) . . . . ?
C95 C94 O9A K2 -51.0(8) . . . . ?
C95 C94 O9A C93A 166.9(11) . . . . ?
C96 O10 C95 C94 -179.9(4) . . . . ?
C97 C98 C99 C100 0.0(7) . . . . ?
C98 C97 C102 C101 -0.8(7) . . . . ?
C98 C99 C100 C101 0.0(7) . . . . ?
C99 C100 C101 C102 -0.3(7) . . . . ?
C100 C101 C102 C97 0.7(7) . . . . ?
C102 C97 C98 C99 0.4(7) . . . . ?
C103 C104 C105 C106 -0.5(7) . . . . ?
C104 C103 C108 C107 0.6(7) . . . . ?
C104 C105 C106 C107 1.0(7) . . . . ?
C105 C106 C107 C108 -0.7(8) . . . . ?
C106 C107 C108 C103 -0.1(7) . . . . ?
C108 C103 C104 C105 -0.3(7) . . . . ?
O9A C94 C95 O10A 60.1(8) . . . . ?

_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 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.770
