# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2309190'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2024-01-22 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;

_audit_creation_date             2023-11-13T09:28:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H48 Na O6, C40 H60 N4 Ti4'
_chemical_formula_sum            'C64 H108 N4 Na O6 Ti4'
_chemical_formula_weight         1244.13
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_Int_Tables_number      199
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'y, z, x'
'-y, -z+1/2, x'
'y, -z, -x+1/2'
'-y, z+1/2, -x+1/2'
'z, x, y'
'-z+1/2, x, -y'
'-z, -x+1/2, y'
'z+1/2, -x+1/2, -y'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1, -z+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+1/2, z+1, -x+1'
'z+1/2, x+1/2, y+1/2'
'-z+1, x+1/2, -y+1/2'
'-z+1/2, -x+1, y+1/2'
'z+1, -x+1, -y+1/2'

_cell_length_a                   23.803(5)
_cell_length_b                   23.803(5)
_cell_length_c                   23.803(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13487(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    657
_cell_measurement_theta_min      3
_cell_measurement_theta_max      21
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.134
1 -2 0 0.146
5 -1 0 0.136
-2 1 0 0.152
-1 20 0 0.15
6 7 0 0.138
1 1 13 0.114
-1 -1 -13 0.125


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;



#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.024729
_diffrn_orient_matrix_ub_12      0.016888
_diffrn_orient_matrix_ub_13      -0.029465
_diffrn_orient_matrix_ub_21      -0.022195
_diffrn_orient_matrix_ub_22      0.019551
_diffrn_orient_matrix_ub_23      0.029834
_diffrn_orient_matrix_ub_31      0.025705
_diffrn_orient_matrix_ub_32      0.033128
_diffrn_orient_matrix_ub_33      -0.002586
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_number            208791
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.706
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.867
_reflns_number_total             5225
_reflns_number_gt                4592
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+25.0265P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5225
_refine_ls_number_parameters     252
_refine_ls_number_restraints     63
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.5272(2) 0.6494(3) 0.4625(3) 0.0679(18) Uani 1 1 d . . . . .
H1A H 0.486374 0.649373 0.4703 0.082 Uiso 1 1 calc R U . . .
H1B H 0.532926 0.653601 0.42152 0.082 Uiso 1 1 calc R U . . .
C2 C 0.5556(3) 0.6965(2) 0.4937(3) 0.0609(15) Uani 1 1 d . . . . .
H2A H 0.532334 0.709298 0.525675 0.073 Uiso 1 1 calc R U . . .
H2B H 0.562833 0.728779 0.468456 0.073 Uiso 1 1 calc R U . . .
C3 C 0.6099(2) 0.6710(2) 0.5139(2) 0.0525(13) Uani 1 1 d . . . . .
H3A H 0.642587 0.692912 0.500455 0.063 Uiso 1 1 calc R U . . .
H3B H 0.610968 0.669296 0.555471 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6098(2) 0.6136(2) 0.4892(3) 0.0520(13) Uani 1 1 d . . . . .
H4A H 0.62947 0.613563 0.452595 0.062 Uiso 1 1 calc R U . . .
H4B H 0.628908 0.586843 0.514642 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3813(3) 0.5653(4) 0.4990(3) 0.089(2) Uani 1 1 d . U . A 1
H5A H 0.388602 0.606253 0.500088 0.106 Uiso 1 1 calc R U . A 1
H5B H 0.378105 0.551353 0.538004 0.106 Uiso 1 1 calc R U . A 1
C6 C 0.3286(3) 0.5536(4) 0.4673(4) 0.096(2) Uani 1 1 d . U . A 1
H6A H 0.302394 0.585808 0.468994 0.115 Uiso 1 1 calc R U . A 1
H6B H 0.30949 0.519587 0.481831 0.115 Uiso 1 1 calc R U . A 1
C7 C 0.3505(4) 0.5445(5) 0.4083(5) 0.147(5) Uani 1 1 d . U . A 1
H7A H 0.328338 0.515179 0.388857 0.176 Uiso 1 1 calc R U . A 1
H7B H 0.348359 0.579705 0.386349 0.176 Uiso 1 1 calc R U . A 1
C8 C 0.4058(4) 0.5275(5) 0.4145(3) 0.122(4) Uani 1 1 d . U . A 1
H8A H 0.429881 0.548519 0.387824 0.146 Uiso 1 1 calc R U . A 1
H8B H 0.409073 0.487022 0.40573 0.146 Uiso 1 1 calc R U . A 1
Na1 Na 0.51122(7) 0.51122(7) 0.51122(7) 0.0322(6) Uani 1 3 d S T P . .
O1 O 0.55239(14) 0.59826(13) 0.48209(13) 0.0402(7) Uani 1 1 d . . . . .
O2 O 0.42464(16) 0.5376(2) 0.47077(17) 0.0627(10) Uani 1 1 d . U . . .
C11 C 0.33082(17) 0.23698(17) 0.10843(16) 0.0302(8) Uani 1 1 d . . . . .
C12 C 0.30102(17) 0.18641(16) 0.11262(15) 0.0297(8) Uani 1 1 d . . . . .
C13 C 0.33014(17) 0.15081(17) 0.15049(16) 0.0302(8) Uani 1 1 d . . . . .
C14 C 0.37888(16) 0.17980(19) 0.16974(17) 0.0334(9) Uani 1 1 d . . . . .
C15 C 0.37893(16) 0.23364(19) 0.14344(17) 0.0327(9) Uani 1 1 d . . . . .
C16 C 0.3172(2) 0.28699(19) 0.07189(19) 0.0440(11) Uani 1 1 d . . . . .
H16A H 0.285724 0.277656 0.047032 0.066 Uiso 1 1 calc R U . . .
H16B H 0.350126 0.296828 0.049238 0.066 Uiso 1 1 calc R U . . .
H16C H 0.306853 0.318965 0.095686 0.066 Uiso 1 1 calc R U . . .
C17 C 0.24816(19) 0.1698(2) 0.08224(19) 0.0414(10) Uani 1 1 d . . . . .
H17A H 0.238876 0.198535 0.054213 0.062 Uiso 1 1 calc R U . . .
H17B H 0.217266 0.166552 0.10926 0.062 Uiso 1 1 calc R U . . .
H17C H 0.253883 0.133656 0.063466 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3130(2) 0.09151(18) 0.1643(2) 0.0462(12) Uani 1 1 d . . . . .
H18A H 0.274935 0.091504 0.179928 0.069 Uiso 1 1 calc R U . . .
H18B H 0.339185 0.075752 0.191918 0.069 Uiso 1 1 calc R U . . .
H18C H 0.313816 0.068666 0.130061 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4226(2) 0.1574(2) 0.2094(2) 0.0514(13) Uani 1 1 d . . . . .
H19A H 0.449871 0.134764 0.188446 0.077 Uiso 1 1 calc R U . . .
H19B H 0.404537 0.134101 0.238088 0.077 Uiso 1 1 calc R U . . .
H19C H 0.442063 0.188883 0.227564 0.077 Uiso 1 1 calc R U . . .
C20 C 0.4231(2) 0.2784(2) 0.1500(2) 0.0532(13) Uani 1 1 d . . . . .
H20A H 0.446529 0.279593 0.11612 0.08 Uiso 1 1 calc R U . . .
H20B H 0.446656 0.269758 0.182628 0.08 Uiso 1 1 calc R U . . .
H20C H 0.404954 0.314923 0.155406 0.08 Uiso 1 1 calc R U . . .
C21 C 0.3748(3) 0.3687(3) 0.3088(3) 0.065(2) Uani 0.8333 1 d . U P . .
C22 C 0.3923(3) 0.3265(3) 0.3334(4) 0.0627(19) Uani 0.8333 1 d . U P . .
C26 C 0.4039(7) 0.3925(6) 0.2570(6) 0.188(8) Uani 0.8333 1 d . U P . .
H26A H 0.377982 0.391489 0.225005 0.282 Uiso 0.8333 1 calc R U P . .
H26B H 0.437196 0.369845 0.248357 0.282 Uiso 0.8333 1 calc R U P . .
H26C H 0.415237 0.431362 0.264277 0.282 Uiso 0.8333 1 calc R U P . .
C27 C 0.4456(4) 0.2970(6) 0.3098(6) 0.158(6) Uani 0.8333 1 d . U P . .
H27A H 0.473621 0.293324 0.339693 0.237 Uiso 0.8333 1 calc R U P . .
H27B H 0.461203 0.319462 0.279009 0.237 Uiso 0.8333 1 calc R U P . .
H27C H 0.435492 0.259638 0.295745 0.237 Uiso 0.8333 1 calc R U P . .
Ti1 Ti 0.29733(3) 0.23091(3) 0.20450(3) 0.02290(15) Uani 1 1 d . . . . .
Ti2 Ti 0.29972(3) 0.29972(3) 0.29972(3) 0.0334(3) Uani 1 3 d S T P . .
N1 N 0.31067(12) 0.21989(14) 0.28475(13) 0.0286(7) Uani 1 1 d . . . . .
N2 N 0.21766(12) 0.21766(12) 0.21766(12) 0.0235(11) Uani 1 3 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.434(6) . ?
C1 C2 1.505(9) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C3 1.507(8) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.487(8) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 O1 1.424(6) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 O2 1.398(8) . ?
C5 C6 1.488(10) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C7 1.514(14) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.385(12) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 O2 1.432(8) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
Na1 O2 2.360(4) . ?
Na1 O2 2.360(4) 9 ?
Na1 O2 2.360(4) 5 ?
Na1 O1 2.395(4) 5 ?
Na1 O1 2.395(3) 9 ?
Na1 O1 2.395(4) . ?
C11 C12 1.401(6) . ?
C11 C15 1.418(6) . ?
C11 C16 1.510(6) . ?
C11 Ti1 2.426(4) . ?
C12 C13 1.418(5) . ?
C12 C17 1.504(6) . ?
C12 Ti1 2.432(4) . ?
C13 C14 1.426(6) . ?
C13 C18 1.505(6) . ?
C13 Ti1 2.429(4) . ?
C14 C15 1.426(6) . ?
C14 C19 1.503(6) . ?
C14 Ti1 2.436(4) . ?
C15 C20 1.505(6) . ?
C15 Ti1 2.427(4) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.211(10) 9 ?
C21 C22 1.235(10) . ?
C21 C26 1.523(14) . ?
C21 Ti2 2.436(6) . ?
C22 C27 1.555(13) . ?
C22 Ti2 2.430(6) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
Ti1 N2 1.948(3) . ?
Ti1 N1 1.954(3) . ?
Ti1 N1 1.957(3) 9 ?
Ti1 Ti1 2.7889(12) 9 ?
Ti1 Ti1 2.7890(12) 5 ?
Ti1 Ti2 2.7971(13) . ?
Ti2 N1 1.951(3) . ?
Ti2 N1 1.951(3) 9 ?
Ti2 N1 1.951(3) 5 ?

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 C1 C2 106.5(4) . . ?
O1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 C3 104.0(4) . . ?
C1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
C3 C2 H2B 110.9 . . ?
H2A C2 H2B 109 . . ?
C4 C3 C2 104.0(4) . . ?
C4 C3 H3A 111 . . ?
C2 C3 H3A 111 . . ?
C4 C3 H3B 111 . . ?
C2 C3 H3B 111 . . ?
H3A C3 H3B 109 . . ?
O1 C4 C3 106.6(4) . . ?
O1 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
O1 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
O2 C5 C6 106.9(6) . . ?
O2 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
O2 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C5 C6 C7 101.9(7) . . ?
C5 C6 H6A 111.4 . . ?
C7 C6 H6A 111.4 . . ?
C5 C6 H6B 111.4 . . ?
C7 C6 H6B 111.4 . . ?
H6A C6 H6B 109.3 . . ?
C8 C7 C6 105.7(8) . . ?
C8 C7 H7A 110.6 . . ?
C6 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
C6 C7 H7B 110.6 . . ?
H7A C7 H7B 108.7 . . ?
C7 C8 O2 110.4(8) . . ?
C7 C8 H8A 109.6 . . ?
O2 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
O2 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O2 Na1 O2 89.09(17) . 9 ?
O2 Na1 O2 89.09(17) . 5 ?
O2 Na1 O2 89.09(17) 9 5 ?
O2 Na1 O1 178.55(16) . 5 ?
O2 Na1 O1 89.51(12) 9 5 ?
O2 Na1 O1 90.53(14) 5 5 ?
O2 Na1 O1 89.51(12) . 9 ?
O2 Na1 O1 90.53(14) 9 9 ?
O2 Na1 O1 178.56(16) 5 9 ?
O1 Na1 O1 90.86(13) 5 9 ?
O2 Na1 O1 90.53(14) . . ?
O2 Na1 O1 178.56(16) 9 . ?
O2 Na1 O1 89.51(13) 5 . ?
O1 Na1 O1 90.86(13) 5 . ?
O1 Na1 O1 90.86(13) 9 . ?
C4 O1 C1 102.8(4) . . ?
C4 O1 Na1 125.5(3) . . ?
C1 O1 Na1 131.1(3) . . ?
C5 O2 C8 107.3(5) . . ?
C5 O2 Na1 125.1(4) . . ?
C8 O2 Na1 127.6(4) . . ?
C12 C11 C15 108.6(4) . . ?
C12 C11 C16 127.6(4) . . ?
C15 C11 C16 123.8(4) . . ?
C12 C11 Ti1 73.5(2) . . ?
C15 C11 Ti1 73.0(2) . . ?
C16 C11 Ti1 121.3(3) . . ?
C11 C12 C13 108.1(4) . . ?
C11 C12 C17 127.9(4) . . ?
C13 C12 C17 123.9(4) . . ?
C11 C12 Ti1 73.0(2) . . ?
C13 C12 Ti1 72.9(2) . . ?
C17 C12 Ti1 121.1(3) . . ?
C12 C13 C14 108.2(4) . . ?
C12 C13 C18 124.5(4) . . ?
C14 C13 C18 127.2(4) . . ?
C12 C13 Ti1 73.2(2) . . ?
C14 C13 Ti1 73.2(2) . . ?
C18 C13 Ti1 122.2(3) . . ?
C13 C14 C15 107.1(3) . . ?
C13 C14 C19 126.5(4) . . ?
C15 C14 C19 126.4(4) . . ?
C13 C14 Ti1 72.7(2) . . ?
C15 C14 Ti1 72.6(2) . . ?
C19 C14 Ti1 121.0(3) . . ?
C11 C15 C14 107.9(4) . . ?
C11 C15 C20 125.8(4) . . ?
C14 C15 C20 126.2(4) . . ?
C11 C15 Ti1 73.0(2) . . ?
C14 C15 Ti1 73.3(2) . . ?
C20 C15 Ti1 121.1(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C22 119.2(11) 9 . ?
C22 C21 C26 118.7(11) 9 . ?
C22 C21 C26 122.2(12) . . ?
C22 C21 Ti2 75.3(4) 9 . ?
C22 C21 Ti2 75.1(4) . . ?
C26 C21 Ti2 120.8(6) . . ?
C21 C22 C21 120.8(11) 5 . ?
C21 C22 C27 121.0(10) 5 . ?
C21 C22 C27 118.1(11) . . ?
C21 C22 Ti2 75.8(4) 5 . ?
C21 C22 Ti2 75.5(4) . . ?
C27 C22 Ti2 120.1(5) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 Ti1 N1 88.81(13) . . ?
N2 Ti1 N1 88.73(12) . 9 ?
N1 Ti1 N1 88.40(19) . 9 ?
N2 Ti1 C11 118.77(14) . . ?
N1 Ti1 C11 151.16(13) . . ?
N1 Ti1 C11 99.73(14) 9 . ?
N2 Ti1 C15 151.64(15) . . ?
N1 Ti1 C15 117.32(14) . . ?
N1 Ti1 C15 102.04(14) 9 . ?
C11 Ti1 C15 33.99(14) . . ?
N2 Ti1 C13 105.74(15) . . ?
N1 Ti1 C13 111.09(14) . . ?
N1 Ti1 C13 155.52(13) 9 . ?
C11 Ti1 C13 56.09(13) . . ?
C15 Ti1 C13 56.40(14) . . ?
N2 Ti1 C12 96.28(15) . . ?
N1 Ti1 C12 144.57(13) . . ?
N1 Ti1 C12 126.63(13) 9 . ?
C11 Ti1 C12 33.52(13) . . ?
C15 Ti1 C12 56.23(14) . . ?
C13 Ti1 C12 33.93(13) . . ?
N2 Ti1 C14 138.57(15) . . ?
N1 Ti1 C14 97.79(13) . . ?
N1 Ti1 C14 132.08(14) 9 . ?
C11 Ti1 C14 56.47(13) . . ?
C15 Ti1 C14 34.12(14) . . ?
C13 Ti1 C14 34.08(14) . . ?
C12 Ti1 C14 56.50(14) . . ?
N2 Ti1 Ti1 44.28(8) . 9 ?
N1 Ti1 Ti1 89.11(9) . 9 ?
N1 Ti1 Ti1 44.47(9) 9 9 ?
C11 Ti1 Ti1 116.04(10) . 9 ?
C15 Ti1 Ti1 138.93(11) . 9 ?
C13 Ti1 Ti1 145.01(10) . 9 ?
C12 Ti1 Ti1 118.58(9) . 9 ?
C14 Ti1 Ti1 172.39(10) . 9 ?
N2 Ti1 Ti1 44.28(8) . 5 ?
N1 Ti1 Ti1 44.55(9) . 5 ?
N1 Ti1 Ti1 89.06(9) 9 5 ?
C11 Ti1 Ti1 161.19(10) . 5 ?
C15 Ti1 Ti1 159.12(11) . 5 ?
C13 Ti1 Ti1 115.14(10) . 5 ?
C12 Ti1 Ti1 129.42(9) . 5 ?
C14 Ti1 Ti1 127.47(10) . 5 ?
Ti1 Ti1 Ti1 60.0000(10) 9 5 ?
N2 Ti1 Ti2 89.09(12) . . ?
N1 Ti1 Ti2 44.21(10) . . ?
N1 Ti1 Ti2 44.21(10) 9 . ?
C11 Ti1 Ti2 136.24(10) . . ?
C15 Ti1 Ti2 116.96(10) . . ?
C13 Ti1 Ti2 151.90(10) . . ?
C12 Ti1 Ti2 169.48(9) . . ?
C14 Ti1 Ti2 123.47(11) . . ?
Ti1 Ti1 Ti2 60.096(16) 9 . ?
Ti1 Ti1 Ti2 60.095(16) 5 . ?
N1 Ti2 N1 88.66(13) . 9 ?
N1 Ti2 N1 88.66(13) . 5 ?
N1 Ti2 N1 88.66(13) 9 5 ?
N1 Ti2 C22 152.5(2) . 9 ?
N1 Ti2 C22 101.2(2) 9 9 ?
N1 Ti2 C22 116.9(2) 5 9 ?
N1 Ti2 C22 116.9(2) . 5 ?
N1 Ti2 C22 152.5(2) 9 5 ?
N1 Ti2 C22 101.2(2) 5 5 ?
C22 Ti2 C22 51.4(3) 9 5 ?
N1 Ti2 C22 101.2(2) . . ?
N1 Ti2 C22 116.9(2) 9 . ?
N1 Ti2 C22 152.5(2) 5 . ?
C22 Ti2 C22 51.4(3) 9 . ?
C22 Ti2 C22 51.4(3) 5 . ?
N1 Ti2 C21 125.1(2) . . ?
N1 Ti2 C21 97.5(2) 9 . ?
N1 Ti2 C21 145.7(2) 5 . ?
C22 Ti2 C21 28.8(2) 9 . ?
C22 Ti2 C21 60.3(2) 5 . ?
C22 Ti2 C21 29.4(2) . . ?
N1 Ti2 C21 145.7(2) . 9 ?
N1 Ti2 C21 125.1(2) 9 9 ?
N1 Ti2 C21 97.5(2) 5 9 ?
C22 Ti2 C21 29.4(2) 9 9 ?
C22 Ti2 C21 28.8(2) 5 9 ?
C22 Ti2 C21 60.3(2) . 9 ?
C21 Ti2 C21 51.8(3) . 9 ?
N1 Ti2 C21 97.5(2) . 5 ?
N1 Ti2 C21 145.7(2) 9 5 ?
N1 Ti2 C21 125.1(2) 5 5 ?
C22 Ti2 C21 60.3(2) 9 5 ?
C22 Ti2 C21 29.4(2) 5 5 ?
C22 Ti2 C21 28.8(2) . 5 ?
C21 Ti2 C21 51.8(3) . 5 ?
C21 Ti2 C21 51.8(3) 9 5 ?
N1 Ti2 Ti1 44.38(9) . 5 ?
N1 Ti2 Ti1 88.94(10) 9 5 ?
N1 Ti2 Ti1 44.30(9) 5 5 ?
C22 Ti2 Ti1 159.0(2) 9 5 ?
C22 Ti2 Ti1 116.1(2) 5 5 ?
C22 Ti2 Ti1 138.63(19) . 5 ?
C21 Ti2 Ti1 167.8(2) . 5 ?
C21 Ti2 Ti1 131.29(19) 9 5 ?
C21 Ti2 Ti1 118.8(2) 5 5 ?
N1 Ti2 Ti1 88.94(10) . 9 ?
N1 Ti2 Ti1 44.30(9) 9 9 ?
N1 Ti2 Ti1 44.38(9) 5 9 ?
C22 Ti2 Ti1 116.1(2) 9 9 ?
C22 Ti2 Ti1 138.63(19) 5 9 ?
C22 Ti2 Ti1 159.0(2) . 9 ?
C21 Ti2 Ti1 131.29(19) . 9 ?
C21 Ti2 Ti1 118.8(2) 9 9 ?
C21 Ti2 Ti1 167.8(2) 5 9 ?
Ti1 Ti2 Ti1 59.81(3) 5 9 ?
N1 Ti2 Ti1 44.30(9) . . ?
N1 Ti2 Ti1 44.37(9) 9 . ?
N1 Ti2 Ti1 88.94(10) 5 . ?
C22 Ti2 Ti1 138.63(19) 9 . ?
C22 Ti2 Ti1 159.0(2) 5 . ?
C22 Ti2 Ti1 116.1(2) . . ?
C21 Ti2 Ti1 118.8(2) . . ?
C21 Ti2 Ti1 167.8(2) 9 . ?
C21 Ti2 Ti1 131.29(19) 5 . ?
Ti1 Ti2 Ti1 59.81(3) 5 . ?
Ti1 Ti2 Ti1 59.81(3) 9 . ?
Ti2 N1 Ti1 91.50(13) . . ?
Ti2 N1 Ti1 91.41(13) . 5 ?
Ti1 N1 Ti1 90.98(13) . 5 ?
Ti1 N2 Ti1 91.44(17) . 9 ?
Ti1 N2 Ti1 91.44(17) . 5 ?
Ti1 N2 Ti1 91.44(17) 9 5 ?


# start Validation Reply Form
_vrf_PLAT334_5                   
;
PROBLEM: Small <C-C> Benzene Dist. C21 -C22_c . 1.22 Ang.
RESPONSE: 
C21 and C22 atoms are part of a disordered pentamethylcyclopentadienyl ring
which is located in a special position.
;
_vrf_PLAT220_5                   
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 6.3 Ratio
RESPONSE: 
This large Ueq range is associated to the disordered pentamethylcyclopentadienyl
ligand which is located in a special position.
;
# end Validation Reply Form


# END of CIF
_exptl_crystal_recrystallization_method 
'Slow diffusion of toluene into a solution of the compound in tetrahydrofuran'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-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_13
_database_code_depnum_ccdc_archive 'CCDC 2309192'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;

_audit_creation_date             2023-11-16T09:28:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C35 H50 N4 Ti4, C29 H53 K2 O12, 2(C7 H8)'
_chemical_formula_sum            'C78 H119 K2 N4 O12 Ti4'
_chemical_formula_weight         1574.56

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6606(8)
_cell_length_b                   18.7723(13)
_cell_length_c                   20.043(2)
_cell_angle_alpha                85.258(7)
_cell_angle_beta                 78.968(7)
_cell_angle_gamma                81.007(8)
_cell_volume                     4247.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    129
_cell_measurement_theta_min      3
_cell_measurement_theta_max      21
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1674
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -9 0.112
-1 -13 0 0.159
1 19 -1 0.218
1 7 6 0.219
1 -3 10 0.183
-16 1 1 0.08
16 -1 -1 0.121


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_number            79483
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.035
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             15316
_reflns_number_gt                10174
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+6.1790P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15316
_refine_ls_number_parameters     1030
_refine_ls_number_restraints     784
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1753
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.06

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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
C11 C 0.2776(7) 0.2166(4) 0.4042(3) 0.0958(19) Uani 1 1 d . . . . .
H11 H 0.213262 0.189758 0.415477 0.115 Uiso 1 1 calc R U . . .
C12 C 0.3957(7) 0.1878(4) 0.3882(3) 0.0890(18) Uani 1 1 d . . . . .
H12 H 0.426349 0.137883 0.386756 0.107 Uiso 1 1 calc R U . . .
C13 C 0.4620(7) 0.2448(6) 0.3745(3) 0.112(2) Uani 1 1 d . . . . .
H13 H 0.545501 0.240787 0.362001 0.134 Uiso 1 1 calc R U . . .
C14 C 0.3822(10) 0.3096(5) 0.3826(3) 0.110(3) Uani 1 1 d . . . . .
H14 H 0.401961 0.35723 0.376637 0.132 Uiso 1 1 calc R U . . .
C15 C 0.2695(8) 0.2908(5) 0.4008(3) 0.106(2) Uani 1 1 d . . . . .
H15 H 0.198312 0.323747 0.409581 0.127 Uiso 1 1 calc R U . . .
C21 C 0.2604(4) 0.0601(2) 0.1695(2) 0.0552(10) Uani 1 1 d . . . . .
C22 C 0.2030(4) 0.1033(2) 0.1204(2) 0.0538(10) Uani 1 1 d . . . . .
C23 C 0.1008(3) 0.1453(2) 0.1551(2) 0.0500(10) Uani 1 1 d . . . . .
C24 C 0.0938(3) 0.1287(2) 0.22509(19) 0.0486(10) Uani 1 1 d . . . . .
C25 C 0.1924(4) 0.0768(2) 0.2345(2) 0.0546(10) Uani 1 1 d . . . . .
C26 C 0.3695(5) 0.0057(3) 0.1569(3) 0.0868(17) Uani 1 1 d . . . . .
H26A H 0.399695 0.004366 0.107792 0.13 Uiso 1 1 calc R U . . .
H26B H 0.429548 0.019239 0.179632 0.13 Uiso 1 1 calc R U . . .
H26C H 0.35068 -0.042048 0.174865 0.13 Uiso 1 1 calc R U . . .
C27 C 0.2425(5) 0.1034(3) 0.0444(2) 0.0787(15) Uani 1 1 d . . . . .
H27A H 0.31573 0.069647 0.03348 0.118 Uiso 1 1 calc R U . . .
H27B H 0.181133 0.08843 0.023609 0.118 Uiso 1 1 calc R U . . .
H27C H 0.256328 0.152108 0.026606 0.118 Uiso 1 1 calc R U . . .
C28 C 0.0149(4) 0.1983(3) 0.1221(3) 0.0742(14) Uani 1 1 d . . . . .
H28A H 0.040568 0.199496 0.072583 0.111 Uiso 1 1 calc R U . . .
H28B H -0.063754 0.183471 0.133882 0.111 Uiso 1 1 calc R U . . .
H28C H 0.011937 0.246485 0.138392 0.111 Uiso 1 1 calc R U . . .
C29 C 0.0004(4) 0.1620(3) 0.2813(2) 0.0705(14) Uani 1 1 d . . . . .
H29A H 0.016506 0.140703 0.325458 0.106 Uiso 1 1 calc R U . . .
H29B H 0.001454 0.214249 0.279507 0.106 Uiso 1 1 calc R U . . .
H29C H -0.077349 0.152735 0.275395 0.106 Uiso 1 1 calc R U . . .
C30 C 0.2218(5) 0.0441(3) 0.3014(3) 0.0829(16) Uani 1 1 d . . . . .
H30A H 0.294822 0.009808 0.293011 0.124 Uiso 1 1 calc R U . . .
H30B H 0.232474 0.082444 0.329034 0.124 Uiso 1 1 calc R U . . .
H30C H 0.157238 0.018907 0.325581 0.124 Uiso 1 1 calc R U . . .
C31 C 0.2602(13) 0.4678(9) 0.1658(8) 0.059(3) Uani 0.66(3) 1 d . U P A 1
C32 C 0.2314(17) 0.4468(13) 0.1055(6) 0.061(3) Uani 0.66(3) 1 d . U P A 1
C33 C 0.1297(18) 0.4142(10) 0.1228(10) 0.060(4) Uani 0.66(3) 1 d . U P A 1
C34 C 0.0799(16) 0.4254(8) 0.1915(9) 0.057(3) Uani 0.66(3) 1 d . U P A 1
C35 C 0.1697(17) 0.4516(10) 0.2193(7) 0.064(3) Uani 0.66(3) 1 d . U P A 1
C36 C 0.3628(12) 0.5031(8) 0.1749(11) 0.116(5) Uani 0.66(3) 1 d . U P A 1
H36A H 0.414578 0.509039 0.1307 0.175 Uiso 0.66(3) 1 calc R U P A 1
H36B H 0.333667 0.550542 0.193538 0.175 Uiso 0.66(3) 1 calc R U P A 1
H36C H 0.407151 0.472778 0.20624 0.175 Uiso 0.66(3) 1 calc R U P A 1
C37 C 0.302(2) 0.4578(13) 0.0347(7) 0.134(7) Uani 0.66(3) 1 d . U P A 1
H37A H 0.369716 0.482233 0.037393 0.202 Uiso 0.66(3) 1 calc R U P A 1
H37B H 0.331382 0.410832 0.015011 0.202 Uiso 0.66(3) 1 calc R U P A 1
H37C H 0.25235 0.487504 0.005845 0.202 Uiso 0.66(3) 1 calc R U P A 1
C38 C 0.061(2) 0.3968(14) 0.0686(14) 0.142(10) Uani 0.66(3) 1 d . U P A 1
H38A H -0.007171 0.374044 0.090995 0.214 Uiso 0.66(3) 1 calc R U P A 1
H38B H 0.034741 0.441525 0.043659 0.214 Uiso 0.66(3) 1 calc R U P A 1
H38C H 0.113353 0.363682 0.03671 0.214 Uiso 0.66(3) 1 calc R U P A 1
C39 C -0.0258(17) 0.3973(12) 0.2297(13) 0.123(8) Uani 0.66(3) 1 d . U P A 1
H39A H -0.041656 0.412791 0.276486 0.185 Uiso 0.66(3) 1 calc R U P A 1
H39B H -0.093522 0.415869 0.207764 0.185 Uiso 0.66(3) 1 calc R U P A 1
H39C H -0.012713 0.344373 0.230322 0.185 Uiso 0.66(3) 1 calc R U P A 1
C40 C 0.164(2) 0.4647(8) 0.2935(7) 0.126(6) Uani 0.66(3) 1 d . U P A 1
H40A H 0.092758 0.448954 0.320819 0.188 Uiso 0.66(3) 1 calc R U P A 1
H40B H 0.233941 0.437243 0.30908 0.188 Uiso 0.66(3) 1 calc R U P A 1
H40C H 0.1631 0.516302 0.298558 0.188 Uiso 0.66(3) 1 calc R U P A 1
C31' C 0.246(3) 0.4537(18) 0.125(2) 0.062(6) Uani 0.34(3) 1 d . U P A 2
C32' C 0.138(3) 0.431(2) 0.1130(19) 0.055(6) Uani 0.34(3) 1 d . U P A 2
C33' C 0.088(3) 0.4044(13) 0.1829(17) 0.044(5) Uani 0.34(3) 1 d . U P A 2
C34' C 0.136(3) 0.4353(19) 0.2278(15) 0.059(6) Uani 0.34(3) 1 d . U P A 2
C35' C 0.236(3) 0.4601(17) 0.1940(19) 0.065(6) Uani 0.34(3) 1 d . U P A 2
C36' C 0.332(3) 0.4713(19) 0.062(2) 0.147(16) Uani 0.34(3) 1 d . U P A 2
H36D H 0.305486 0.457663 0.021582 0.221 Uiso 0.34(3) 1 calc R U P A 2
H36E H 0.336563 0.523224 0.057808 0.221 Uiso 0.34(3) 1 calc R U P A 2
H36F H 0.410386 0.444383 0.064287 0.221 Uiso 0.34(3) 1 calc R U P A 2
C37' C 0.104(4) 0.400(3) 0.0548(19) 0.102(10) Uani 0.34(3) 1 d . U P A 2
H37D H 0.021255 0.392331 0.06656 0.154 Uiso 0.34(3) 1 calc R U P A 2
H37E H 0.11472 0.433314 0.014551 0.154 Uiso 0.34(3) 1 calc R U P A 2
H37F H 0.154265 0.353713 0.045068 0.154 Uiso 0.34(3) 1 calc R U P A 2
C38' C -0.038(2) 0.3831(19) 0.202(3) 0.109(12) Uani 0.34(3) 1 d . U P A 2
H38D H -0.056798 0.361751 0.163147 0.164 Uiso 0.34(3) 1 calc R U P A 2
H38E H -0.041279 0.34782 0.240988 0.164 Uiso 0.34(3) 1 calc R U P A 2
H38F H -0.09528 0.426158 0.213999 0.164 Uiso 0.34(3) 1 calc R U P A 2
C39' C 0.098(3) 0.431(2) 0.3049(11) 0.125(13) Uani 0.34(3) 1 d . U P A 2
H39D H 0.023047 0.410908 0.316674 0.188 Uiso 0.34(3) 1 calc R U P A 2
H39E H 0.158374 0.399077 0.32548 0.188 Uiso 0.34(3) 1 calc R U P A 2
H39F H 0.087168 0.479026 0.322242 0.188 Uiso 0.34(3) 1 calc R U P A 2
C40' C 0.326(4) 0.4891(16) 0.225(3) 0.149(14) Uani 0.34(3) 1 d . U P A 2
H40D H 0.389086 0.503359 0.189114 0.224 Uiso 0.34(3) 1 calc R U P A 2
H40E H 0.288094 0.531224 0.251151 0.224 Uiso 0.34(3) 1 calc R U P A 2
H40F H 0.35995 0.451583 0.255796 0.224 Uiso 0.34(3) 1 calc R U P A 2
C41 C 0.6819(7) 0.2479(7) 0.1547(5) 0.061(2) Uani 0.664(10) 1 d . U P B 1
C42 C 0.6514(9) 0.2966(5) 0.1018(6) 0.056(2) Uani 0.664(10) 1 d . U P B 1
C43 C 0.618(2) 0.2589(13) 0.0541(11) 0.064(4) Uani 0.664(10) 1 d . U P B 1
C44 C 0.6326(11) 0.1835(7) 0.0764(7) 0.069(3) Uani 0.664(10) 1 d . U P B 1
C45 C 0.676(3) 0.1782(10) 0.1383(13) 0.072(4) Uani 0.664(10) 1 d . U P B 1
C46 C 0.7144(7) 0.2695(7) 0.2203(5) 0.108(4) Uani 0.664(10) 1 d . U P B 1
H46A H 0.712145 0.32197 0.218728 0.163 Uiso 0.664(10) 1 calc R U P B 1
H46B H 0.657802 0.254468 0.259684 0.163 Uiso 0.664(10) 1 calc R U P B 1
H46C H 0.794057 0.245707 0.224279 0.163 Uiso 0.664(10) 1 calc R U P B 1
C47 C 0.6556(9) 0.3774(5) 0.0985(7) 0.101(4) Uani 0.664(10) 1 d . U P B 1
H47A H 0.682289 0.3899 0.138907 0.151 Uiso 0.664(10) 1 calc R U P B 1
H47B H 0.71056 0.390612 0.057531 0.151 Uiso 0.664(10) 1 calc R U P B 1
H47C H 0.576596 0.403682 0.096784 0.151 Uiso 0.664(10) 1 calc R U P B 1
C48 C 0.5839(12) 0.2902(9) -0.0111(5) 0.117(5) Uani 0.664(10) 1 d . U P B 1
H48A H 0.564228 0.251992 -0.035664 0.176 Uiso 0.664(10) 1 calc R U P B 1
H48B H 0.515008 0.327534 -0.001643 0.176 Uiso 0.664(10) 1 calc R U P B 1
H48C H 0.649773 0.311582 -0.039088 0.176 Uiso 0.664(10) 1 calc R U P B 1
C49 C 0.6070(10) 0.1217(8) 0.0407(8) 0.148(7) Uani 0.664(10) 1 d . U P B 1
H49A H 0.578148 0.140314 -0.001083 0.221 Uiso 0.664(10) 1 calc R U P B 1
H49B H 0.679366 0.087391 0.029357 0.221 Uiso 0.664(10) 1 calc R U P B 1
H49C H 0.546708 0.097261 0.070795 0.221 Uiso 0.664(10) 1 calc R U P B 1
C50 C 0.6949(10) 0.1105(7) 0.1845(8) 0.135(6) Uani 0.664(10) 1 d . U P B 1
H50A H 0.68571 0.068312 0.161342 0.202 Uiso 0.664(10) 1 calc R U P B 1
H50B H 0.774668 0.104675 0.194965 0.202 Uiso 0.664(10) 1 calc R U P B 1
H50C H 0.636755 0.114971 0.226794 0.202 Uiso 0.664(10) 1 calc R U P B 1
C41' C 0.648(3) 0.1557(11) 0.0983(14) 0.059(4) Uani 0.336(10) 1 d . U P B 2
C42' C 0.677(5) 0.193(2) 0.147(2) 0.064(6) Uani 0.336(10) 1 d . U P B 2
C43' C 0.6784(19) 0.2679(12) 0.1141(17) 0.071(5) Uani 0.336(10) 1 d . U P B 2
C44' C 0.632(5) 0.267(3) 0.053(3) 0.071(6) Uani 0.336(10) 1 d . U P B 2
C45' C 0.612(2) 0.2019(14) 0.0447(10) 0.066(4) Uani 0.336(10) 1 d . U P B 2
C46' C 0.6517(16) 0.0719(9) 0.1043(14) 0.105(7) Uani 0.336(10) 1 d . U P B 2
H46D H 0.628138 0.056203 0.064085 0.158 Uiso 0.336(10) 1 calc R U P B 2
H46E H 0.73191 0.048525 0.107298 0.158 Uiso 0.336(10) 1 calc R U P B 2
H46F H 0.597037 0.058315 0.145269 0.158 Uiso 0.336(10) 1 calc R U P B 2
C47' C 0.7230(16) 0.1640(19) 0.2084(10) 0.122(10) Uani 0.336(10) 1 d . U P B 2
H47D H 0.734928 0.203957 0.23366 0.183 Uiso 0.336(10) 1 calc R U P B 2
H47E H 0.666543 0.135773 0.237278 0.183 Uiso 0.336(10) 1 calc R U P B 2
H47F H 0.798481 0.13285 0.195418 0.183 Uiso 0.336(10) 1 calc R U P B 2
C48' C 0.703(2) 0.3301(14) 0.1425(17) 0.140(11) Uani 0.336(10) 1 d . U P B 2
H48D H 0.734429 0.315285 0.184414 0.21 Uiso 0.336(10) 1 calc R U P B 2
H48E H 0.761881 0.353109 0.109696 0.21 Uiso 0.336(10) 1 calc R U P B 2
H48F H 0.630561 0.364324 0.15291 0.21 Uiso 0.336(10) 1 calc R U P B 2
C49' C 0.597(2) 0.3407(17) 0.0100(19) 0.168(15) Uani 0.336(10) 1 d . U P B 2
H49D H 0.623032 0.380865 0.028326 0.251 Uiso 0.336(10) 1 calc R U P B 2
H49E H 0.634655 0.336114 -0.037811 0.251 Uiso 0.336(10) 1 calc R U P B 2
H49F H 0.510741 0.349997 0.01317 0.251 Uiso 0.336(10) 1 calc R U P B 2
C50' C 0.5646(17) 0.1764(17) -0.0152(10) 0.131(10) Uani 0.336(10) 1 d . U P B 2
H50D H 0.559018 0.124727 -0.008062 0.197 Uiso 0.336(10) 1 calc R U P B 2
H50E H 0.486151 0.203434 -0.017218 0.197 Uiso 0.336(10) 1 calc R U P B 2
H50F H 0.618319 0.185157 -0.05805 0.197 Uiso 0.336(10) 1 calc R U P B 2
N1 N 0.3291(3) 0.25750(18) 0.11827(15) 0.0432(7) Uani 1 1 d . . . . .
N2 N 0.4105(3) 0.3204(2) 0.21340(17) 0.0532(9) Uani 1 1 d . . . . .
N3 N 0.4111(3) 0.17621(19) 0.22260(17) 0.0508(8) Uani 1 1 d . . . . .
N4 N 0.2051(3) 0.26579(19) 0.24627(15) 0.0477(8) Uani 1 1 d . . . . .
Ti1 Ti 0.34785(7) 0.25261(5) 0.28360(4) 0.0539(2) Uani 1 1 d . . . . .
Ti2 Ti 0.26637(6) 0.18712(4) 0.18640(3) 0.04225(18) Uani 1 1 d . . . . .
Ti3 Ti 0.26506(6) 0.33565(4) 0.17731(3) 0.04302(18) Uani 1 1 d . . . . .
Ti4 Ti 0.47662(6) 0.24338(4) 0.15255(4) 0.0505(2) Uani 1 1 d . . . . .
C51 C 0.2964(3) 0.7127(3) 0.2127(2) 0.0566(11) Uani 1 1 d . . . . .
H51 H 0.318199 0.681638 0.175857 0.068 Uiso 1 1 calc R U . . .
C52 C 0.2528(3) 0.6924(2) 0.2799(2) 0.0543(11) Uani 1 1 d . . . . .
H52 H 0.240407 0.645007 0.297189 0.065 Uiso 1 1 calc R U . . .
C53 C 0.2306(3) 0.7539(3) 0.3174(2) 0.0613(13) Uani 1 1 d . . . . .
H53 H 0.19955 0.756208 0.364711 0.074 Uiso 1 1 calc R U . . .
C54 C 0.2622(4) 0.8112(3) 0.2728(3) 0.0636(13) Uani 1 1 d . . . . .
H54 H 0.25699 0.859832 0.28442 0.076 Uiso 1 1 calc R U . . .
C55 C 0.3026(3) 0.7854(3) 0.2086(2) 0.0599(12) Uani 1 1 d . . . . .
H55 H 0.329989 0.813222 0.168599 0.072 Uiso 1 1 calc R U . . .
C61A C -0.1454(7) 0.6472(4) 0.3244(5) 0.120(3) Uani 1 1 d . . . . .
H61A H -0.22584 0.658892 0.313642 0.144 Uiso 1 1 calc R U . . .
H61B H -0.150911 0.615345 0.366447 0.144 Uiso 1 1 calc R U . . .
C61B C -0.0747(10) 0.6082(4) 0.2720(5) 0.141(3) Uani 1 1 d . . . . .
H61C H -0.001552 0.585085 0.287751 0.169 Uiso 1 1 calc R U . . .
H61D H -0.116664 0.569104 0.262874 0.169 Uiso 1 1 calc R U . . .
C62A C 0.0256(10) 0.6088(4) 0.1592(4) 0.150(4) Uani 1 1 d . . . . .
H62A H -0.012513 0.567156 0.152137 0.18 Uiso 1 1 calc R U . . .
H62B H 0.10278 0.589362 0.172056 0.18 Uiso 1 1 calc R U . . .
C62B C 0.0462(7) 0.6495(4) 0.0971(4) 0.108(2) Uani 1 1 d . . . . .
H62C H 0.115461 0.623435 0.067693 0.129 Uiso 1 1 calc R U . . .
H62D H -0.022608 0.650258 0.074587 0.129 Uiso 1 1 calc R U . . .
C63A C 0.0769(7) 0.7575(5) 0.0394(3) 0.107(2) Uani 1 1 d . . . . .
H63A H 0.003783 0.760072 0.020467 0.128 Uiso 1 1 calc R U . . .
H63B H 0.142379 0.732583 0.00664 0.128 Uiso 1 1 calc R U . . .
C63B C 0.0994(6) 0.8299(5) 0.0438(3) 0.106(2) Uani 1 1 d . . . . .
H63C H 0.184354 0.827762 0.045102 0.128 Uiso 1 1 calc R U . . .
H63D H 0.084709 0.857741 0.001348 0.128 Uiso 1 1 calc R U . . .
C64A C 0.0596(7) 0.9355(4) 0.1029(3) 0.104(2) Uani 1 1 d . . . . .
H64A H 0.044489 0.965321 0.061524 0.125 Uiso 1 1 calc R U . . .
H64B H 0.144314 0.933105 0.104733 0.125 Uiso 1 1 calc R U . . .
C64B C -0.0092(6) 0.9713(3) 0.1618(4) 0.0959(18) Uani 1 1 d . . . . .
H64C H 0.024844 1.015206 0.166845 0.115 Uiso 1 1 calc R U . . .
H64D H -0.090536 0.986993 0.153358 0.115 Uiso 1 1 calc R U . . .
C65A C -0.0637(5) 0.9663(3) 0.2799(3) 0.0836(16) Uani 1 1 d . . . . .
H65A H -0.144989 0.989477 0.276719 0.1 Uiso 1 1 calc R U . . .
H65B H -0.016935 1.004979 0.283734 0.1 Uiso 1 1 calc R U . . .
C65B C -0.0676(7) 0.9193(4) 0.3401(4) 0.112(2) Uani 1 1 d . . . . .
H65C H 0.01377 0.906633 0.349274 0.134 Uiso 1 1 calc R U . . .
H65D H -0.114691 0.946732 0.378764 0.134 Uiso 1 1 calc R U . . .
C66A C -0.1308(7) 0.8145(4) 0.3976(3) 0.100(2) Uani 1 1 d . . . . .
H66A H -0.189278 0.841775 0.432398 0.12 Uiso 1 1 calc R U . . .
H66B H -0.056092 0.802852 0.415424 0.12 Uiso 1 1 calc R U . . .
C66B C -0.1713(7) 0.7491(4) 0.3902(4) 0.123(3) Uani 1 1 d . . . . .
H66C H -0.16928 0.718694 0.432824 0.148 Uiso 1 1 calc R U . . .
H66D H -0.254789 0.760173 0.384332 0.148 Uiso 1 1 calc R U . . .
C71A C 0.7104(12) 0.8089(6) 0.1466(5) 0.118(5) Uani 0.787(8) 1 d D U P C 1
H71A H 0.787227 0.790944 0.16053 0.141 Uiso 0.787(8) 1 calc R U P C 1
H71B H 0.720115 0.851871 0.115043 0.141 Uiso 0.787(8) 1 calc R U P C 1
C71B C 0.6732(8) 0.7516(6) 0.1115(4) 0.112(3) Uani 0.787(8) 1 d D U P C 1
H71C H 0.593457 0.767622 0.100737 0.134 Uiso 0.787(8) 1 calc R U P C 1
H71D H 0.729118 0.741016 0.06853 0.134 Uiso 0.787(8) 1 calc R U P C 1
C72A C 0.6385(9) 0.6337(6) 0.1264(4) 0.108(3) Uani 0.787(8) 1 d D U P C 1
H72A H 0.685097 0.627412 0.079979 0.13 Uiso 0.787(8) 1 calc R U P C 1
H72B H 0.553848 0.64473 0.12312 0.13 Uiso 0.787(8) 1 calc R U P C 1
C72B C 0.6596(8) 0.5671(6) 0.1698(4) 0.114(4) Uani 0.787(8) 1 d D U P C 1
H72C H 0.643147 0.525215 0.148052 0.137 Uiso 0.787(8) 1 calc R U P C 1
H72D H 0.743087 0.558117 0.175765 0.137 Uiso 0.787(8) 1 calc R U P C 1
C73A C 0.5998(8) 0.5156(4) 0.2767(5) 0.089(3) Uani 0.787(8) 1 d D U P C 1
H73A H 0.681083 0.507631 0.286505 0.106 Uiso 0.787(8) 1 calc R U P C 1
H73B H 0.587297 0.472253 0.2556 0.106 Uiso 0.787(8) 1 calc R U P C 1
C73B C 0.5125(8) 0.5272(4) 0.3414(5) 0.088(2) Uani 0.787(8) 1 d D U P C 1
H73C H 0.431476 0.537706 0.331425 0.105 Uiso 0.787(8) 1 calc R U P C 1
H73D H 0.517672 0.483092 0.371999 0.105 Uiso 0.787(8) 1 calc R U P C 1
C74A C 0.4564(8) 0.5998(6) 0.4344(4) 0.086(2) Uani 0.787(8) 1 d D U P C 1
H74A H 0.459858 0.556456 0.46605 0.104 Uiso 0.787(8) 1 calc R U P C 1
H74B H 0.375242 0.611099 0.424648 0.104 Uiso 0.787(8) 1 calc R U P C 1
C74B C 0.4851(9) 0.6622(6) 0.4670(4) 0.087(3) Uani 0.787(8) 1 d D U P C 1
H74C H 0.433055 0.668886 0.511931 0.104 Uiso 0.787(8) 1 calc R U P C 1
H74D H 0.56796 0.652421 0.474133 0.104 Uiso 0.787(8) 1 calc R U P C 1
C75A C 0.4782(7) 0.7886(6) 0.4548(4) 0.081(3) Uani 0.787(8) 1 d D U P C 1
H75A H 0.556759 0.784963 0.467741 0.097 Uiso 0.787(8) 1 calc R U P C 1
H75B H 0.417063 0.795766 0.496278 0.097 Uiso 0.787(8) 1 calc R U P C 1
C75B C 0.4617(9) 0.8503(5) 0.4040(6) 0.095(3) Uani 0.787(8) 1 d D U P C 1
H75C H 0.384765 0.851859 0.389493 0.114 Uiso 0.787(8) 1 calc R U P C 1
H75D H 0.461058 0.896196 0.4252 0.114 Uiso 0.787(8) 1 calc R U P C 1
C76A C 0.5496(11) 0.9013(5) 0.2968(6) 0.107(4) Uani 0.787(8) 1 d D U P C 1
H76A H 0.55655 0.946372 0.317223 0.128 Uiso 0.787(8) 1 calc R U P C 1
H76B H 0.472851 0.907881 0.281233 0.128 Uiso 0.787(8) 1 calc R U P C 1
C76B C 0.6475(10) 0.8868(5) 0.2378(6) 0.116(4) Uani 0.787(8) 1 d D U P C 1
H76C H 0.651363 0.93004 0.206151 0.139 Uiso 0.787(8) 1 calc R U P C 1
H76D H 0.723914 0.87433 0.253633 0.139 Uiso 0.787(8) 1 calc R U P C 1
C71C C 0.693(2) 0.859(2) 0.1820(13) 0.095(10) Uiso 0.213(8) 1 d D . P C 2
H71E H 0.768816 0.844883 0.198623 0.114 Uiso 0.213(8) 1 calc R U P C 2
H71F H 0.694675 0.907248 0.158709 0.114 Uiso 0.213(8) 1 calc R U P C 2
C71D C 0.686(4) 0.8066(14) 0.1315(17) 0.081(13) Uiso 0.213(8) 1 d D . P C 2
H71G H 0.61339 0.820601 0.112241 0.098 Uiso 0.213(8) 1 calc R U P C 2
H71H H 0.7551 0.805847 0.093792 0.098 Uiso 0.213(8) 1 calc R U P C 2
C72C C 0.666(4) 0.6858(15) 0.127(2) 0.094(14) Uiso 0.213(8) 1 d D . P C 2
H72E H 0.711439 0.691387 0.079746 0.113 Uiso 0.213(8) 1 calc R U P C 2
H72F H 0.581309 0.691982 0.123639 0.113 Uiso 0.213(8) 1 calc R U P C 2
C72D C 0.701(3) 0.6120(18) 0.1554(14) 0.094(10) Uiso 0.213(8) 1 d D . P C 2
H72G H 0.700086 0.574459 0.123724 0.113 Uiso 0.213(8) 1 calc R U P C 2
H72H H 0.780485 0.606635 0.16802 0.113 Uiso 0.213(8) 1 calc R U P C 2
C73C C 0.631(3) 0.5409(14) 0.2431(18) 0.089(12) Uiso 0.213(8) 1 d D . P C 2
H73E H 0.709712 0.531833 0.256212 0.106 Uiso 0.213(8) 1 calc R U P C 2
H73F H 0.627222 0.504462 0.210915 0.106 Uiso 0.213(8) 1 calc R U P C 2
C73D C 0.537(3) 0.536(2) 0.3048(16) 0.087(12) Uiso 0.213(8) 1 d D . P C 2
H73G H 0.457757 0.549973 0.292755 0.104 Uiso 0.213(8) 1 calc R U P C 2
H73H H 0.54218 0.485721 0.325048 0.104 Uiso 0.213(8) 1 calc R U P C 2
C74C C 0.474(4) 0.577(2) 0.4110(17) 0.082(12) Uiso 0.213(8) 1 d D . P C 2
H74E H 0.490864 0.528355 0.433983 0.099 Uiso 0.213(8) 1 calc R U P C 2
H74F H 0.393261 0.581566 0.400322 0.099 Uiso 0.213(8) 1 calc R U P C 2
C74D C 0.480(5) 0.6342(16) 0.457(2) 0.085(14) Uiso 0.213(8) 1 d D . P C 2
H74G H 0.418515 0.631968 0.4982 0.102 Uiso 0.213(8) 1 calc R U P C 2
H74H H 0.558054 0.625973 0.471238 0.102 Uiso 0.213(8) 1 calc R U P C 2
C75C C 0.471(4) 0.7542(15) 0.4686(18) 0.086(12) Uiso 0.213(8) 1 d D . P C 2
H75E H 0.55259 0.748628 0.478172 0.103 Uiso 0.213(8) 1 calc R U P C 2
H75F H 0.41656 0.747182 0.512071 0.103 Uiso 0.213(8) 1 calc R U P C 2
C75D C 0.440(3) 0.8276(17) 0.4372(16) 0.072(10) Uiso 0.213(8) 1 d D . P C 2
H75G H 0.360015 0.831865 0.425819 0.087 Uiso 0.213(8) 1 calc R U P C 2
H75H H 0.438007 0.864198 0.470365 0.087 Uiso 0.213(8) 1 calc R U P C 2
C76C C 0.4940(19) 0.9072(11) 0.3424(11) 0.059(6) Uiso 0.213(8) 1 d D . P C 2
H76E H 0.483118 0.947284 0.373134 0.071 Uiso 0.213(8) 1 calc R U P C 2
H76F H 0.419412 0.907872 0.325516 0.071 Uiso 0.213(8) 1 calc R U P C 2
C76D C 0.592(2) 0.9174(15) 0.2836(13) 0.062(8) Uiso 0.213(8) 1 d D . P C 2
H76G H 0.574681 0.965421 0.260181 0.074 Uiso 0.213(8) 1 calc R U P C 2
H76H H 0.666964 0.915026 0.30003 0.074 Uiso 0.213(8) 1 calc R U P C 2
K1 K 0.03710(7) 0.77967(5) 0.22630(4) 0.0452(2) Uani 1 1 d . . . . .
K2 K 0.50463(7) 0.72077(5) 0.28274(4) 0.0506(2) Uani 1 1 d . . . . .
O61 O -0.1111(3) 0.7109(2) 0.3386(2) 0.0858(11) Uani 1 1 d . . . . .
O62 O -0.0443(4) 0.6462(2) 0.2132(2) 0.0902(12) Uani 1 1 d . . . . .
O63 O 0.0649(4) 0.7166(3) 0.0985(2) 0.0983(13) Uani 1 1 d . . . . .
O64 O 0.0373(3) 0.8672(2) 0.09665(18) 0.0857(11) Uani 1 1 d . . . . .
O65 O -0.0152(3) 0.93123(19) 0.2208(2) 0.0826(10) Uani 1 1 d . . . . .
O66 O -0.1114(3) 0.8591(2) 0.33956(19) 0.0821(10) Uani 1 1 d . . . . .
O71 O 0.6243(4) 0.8282(3) 0.2045(3) 0.0861(18) Uani 0.787(8) 1 d D U P C 1
O72 O 0.6725(5) 0.6901(4) 0.1560(3) 0.089(2) Uani 0.787(8) 1 d D U P C 1
O73 O 0.5855(4) 0.5756(4) 0.2327(3) 0.0787(16) Uani 0.787(8) 1 d D U P C 1
O74 O 0.5373(6) 0.5857(4) 0.3733(4) 0.0696(17) Uani 0.787(8) 1 d D U P C 1
O75 O 0.4688(8) 0.7252(5) 0.4245(4) 0.071(2) Uani 0.787(8) 1 d D U P C 1
O76 O 0.5540(5) 0.8428(3) 0.3465(4) 0.0802(17) Uani 0.787(8) 1 d D U P C 1
O71' O 0.6004(16) 0.8629(11) 0.2383(9) 0.060(5) Uiso 0.213(8) 1 d D . P C 2
O72' O 0.6858(16) 0.7392(11) 0.1656(9) 0.071(6) Uiso 0.213(8) 1 d D . P C 2
O73' O 0.6121(17) 0.6101(12) 0.2126(10) 0.069(6) Uiso 0.213(8) 1 d D . P C 2
O74' O 0.556(3) 0.583(2) 0.3508(15) 0.085(11) Uiso 0.213(8) 1 d D . P C 2
O75' O 0.464(3) 0.7028(14) 0.4235(18) 0.059(8) Uiso 0.213(8) 1 d D . P C 2
O76' O 0.521(2) 0.8412(12) 0.3784(12) 0.062(6) Uiso 0.213(8) 1 d D . P C 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C11 C15 1.379(9) . ?
C11 C12 1.385(9) . ?
C11 Ti1 2.472(5) . ?
C11 H11 0.95 . ?
C12 C13 1.395(10) . ?
C12 Ti1 2.449(5) . ?
C12 H12 0.95 . ?
C13 C14 1.412(10) . ?
C13 Ti1 2.436(5) . ?
C13 H13 0.95 . ?
C14 C15 1.388(10) . ?
C14 Ti1 2.455(5) . ?
C14 H14 0.95 . ?
C15 Ti1 2.474(6) . ?
C15 H15 0.95 . ?
C21 C25 1.421(6) . ?
C21 C22 1.423(6) . ?
C21 C26 1.496(6) . ?
C21 Ti2 2.450(4) . ?
C22 C23 1.417(6) . ?
C22 C27 1.504(6) . ?
C22 Ti2 2.420(4) . ?
C23 C24 1.401(5) . ?
C23 C28 1.505(6) . ?
C23 Ti2 2.399(4) . ?
C24 C25 1.416(6) . ?
C24 C29 1.510(6) . ?
C24 Ti2 2.409(4) . ?
C25 C30 1.505(6) . ?
C25 Ti2 2.423(4) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C35 1.403(15) . ?
C31 C32 1.417(14) . ?
C31 C36 1.501(14) . ?
C31 Ti3 2.465(16) . ?
C32 C33 1.39(2) . ?
C32 C37 1.516(17) . ?
C32 Ti3 2.46(2) . ?
C33 C34 1.41(2) . ?
C33 C38 1.55(2) . ?
C33 Ti3 2.35(2) . ?
C34 C35 1.44(2) . ?
C34 C39 1.47(2) . ?
C34 Ti3 2.507(16) . ?
C35 C40 1.515(16) . ?
C35 Ti3 2.424(18) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C31' C35' 1.37(4) . ?
C31' C32' 1.46(5) . ?
C31' C36' 1.52(3) . ?
C31' Ti3 2.37(3) . ?
C32' C33' 1.49(5) . ?
C32' C37' 1.49(5) . ?
C32' Ti3 2.57(4) . ?
C33' C34' 1.36(4) . ?
C33' C38' 1.55(4) . ?
C33' Ti3 2.25(3) . ?
C34' C35' 1.35(3) . ?
C34' C39' 1.52(3) . ?
C34' Ti3 2.37(3) . ?
C35' C40' 1.51(3) . ?
C35' Ti3 2.35(3) . ?
C36' H36D 0.98 . ?
C36' H36E 0.98 . ?
C36' H36F 0.98 . ?
C37' H37D 0.98 . ?
C37' H37E 0.98 . ?
C37' H37F 0.98 . ?
C38' H38D 0.98 . ?
C38' H38E 0.98 . ?
C38' H38F 0.98 . ?
C39' H39D 0.98 . ?
C39' H39E 0.98 . ?
C39' H39F 0.98 . ?
C40' H40D 0.98 . ?
C40' H40E 0.98 . ?
C40' H40F 0.98 . ?
C41 C45 1.39(2) . ?
C41 C42 1.403(14) . ?
C41 C46 1.538(11) . ?
C41 Ti4 2.417(8) . ?
C42 C43 1.38(3) . ?
C42 C47 1.521(13) . ?
C42 Ti4 2.421(10) . ?
C43 C44 1.44(3) . ?
C43 C48 1.49(3) . ?
C43 Ti4 2.35(2) . ?
C44 C45 1.42(3) . ?
C44 C49 1.507(14) . ?
C44 Ti4 2.342(11) . ?
C45 C50 1.52(2) . ?
C45 Ti4 2.43(3) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C41' C42' 1.36(4) . ?
C41' C45' 1.41(3) . ?
C41' C46' 1.56(3) . ?
C41' Ti4 2.52(3) . ?
C42' C47' 1.47(4) . ?
C42' C43' 1.51(5) . ?
C42' Ti4 2.36(6) . ?
C43' C44' 1.44(6) . ?
C43' C48' 1.43(3) . ?
C43' Ti4 2.43(2) . ?
C44' C45' 1.31(5) . ?
C44' C49' 1.60(5) . ?
C44' Ti4 2.49(5) . ?
C45' C50' 1.55(3) . ?
C45' Ti4 2.52(2) . ?
C46' H46D 0.98 . ?
C46' H46E 0.98 . ?
C46' H46F 0.98 . ?
C47' H47D 0.98 . ?
C47' H47E 0.98 . ?
C47' H47F 0.98 . ?
C48' H48D 0.98 . ?
C48' H48E 0.98 . ?
C48' H48F 0.98 . ?
C49' H49D 0.98 . ?
C49' H49E 0.98 . ?
C49' H49F 0.98 . ?
C50' H50D 0.98 . ?
C50' H50E 0.98 . ?
C50' H50F 0.98 . ?
N1 Ti3 1.928(3) . ?
N1 Ti2 1.941(3) . ?
N1 Ti4 1.944(3) . ?
N2 Ti1 1.932(4) . ?
N2 Ti4 1.938(4) . ?
N2 Ti3 1.940(3) . ?
N3 Ti1 1.926(4) . ?
N3 Ti4 1.935(3) . ?
N3 Ti2 1.937(3) . ?
N4 Ti1 1.926(3) . ?
N4 Ti3 1.933(3) . ?
N4 Ti2 1.941(3) . ?
Ti1 Ti4 2.7692(11) . ?
Ti1 Ti3 2.7690(10) . ?
Ti1 Ti2 2.7712(10) . ?
Ti2 Ti4 2.7642(10) . ?
Ti2 Ti3 2.7770(10) . ?
C51 C55 1.373(7) . ?
C51 C52 1.391(6) . ?
C51 K2 3.057(4) . ?
C51 K1 3.058(4) . ?
C51 H51 0.95 . ?
C52 C53 1.393(6) . ?
C52 K2 3.077(4) . ?
C52 K1 3.102(4) . ?
C52 H52 0.95 . ?
C53 C54 1.391(7) . ?
C53 K2 3.111(4) . ?
C53 K1 3.122(4) . ?
C53 H53 0.95 . ?
C54 C55 1.382(7) . ?
C54 K2 3.094(4) . ?
C54 K1 3.103(4) . ?
C54 H54 0.95 . ?
C55 K2 3.062(4) . ?
C55 K1 3.066(4) . ?
C55 H55 0.95 . ?
C61A O61 1.385(8) . ?
C61A C61B 1.389(10) . ?
C61A H61A 0.99 . ?
C61A H61B 0.99 . ?
C61B O62 1.342(9) . ?
C61B H61C 0.99 . ?
C61B H61D 0.99 . ?
C62A O62 1.393(8) . ?
C62A C62B 1.405(10) . ?
C62A H62A 0.99 . ?
C62A H62B 0.99 . ?
C62B O63 1.316(8) . ?
C62B H62C 0.99 . ?
C62B H62D 0.99 . ?
C63A O63 1.354(7) . ?
C63A C63B 1.437(10) . ?
C63A H63A 0.99 . ?
C63A H63B 0.99 . ?
C63B O64 1.345(7) . ?
C63B H63C 0.99 . ?
C63B H63D 0.99 . ?
C64A O64 1.366(7) . ?
C64A C64B 1.446(9) . ?
C64A H64A 0.99 . ?
C64A H64B 0.99 . ?
C64B O65 1.343(7) . ?
C64B H64C 0.99 . ?
C64B H64D 0.99 . ?
C65A O65 1.383(6) . ?
C65A C65B 1.434(9) . ?
C65A H65A 0.99 . ?
C65A H65B 0.99 . ?
C65B O66 1.313(7) . ?
C65B K1 3.534(7) . ?
C65B H65C 0.99 . ?
C65B H65D 0.99 . ?
C66A O66 1.379(7) . ?
C66A C66B 1.412(10) . ?
C66A H66A 0.99 . ?
C66A H66B 0.99 . ?
C66B O61 1.327(8) . ?
C66B H66C 0.99 . ?
C66B H66D 0.99 . ?
C71A O71 1.413(10) . ?
C71A C71B 1.492(11) . ?
C71A H71A 0.99 . ?
C71A H71B 0.99 . ?
C71B O72 1.400(9) . ?
C71B H71C 0.99 . ?
C71B H71D 0.99 . ?
C72A O72 1.398(9) . ?
C72A C72B 1.479(11) . ?
C72A H72A 0.99 . ?
C72A H72B 0.99 . ?
C72B O73 1.391(8) . ?
C72B H72C 0.99 . ?
C72B H72D 0.99 . ?
C73A O73 1.383(9) . ?
C73A C73B 1.496(11) . ?
C73A H73A 0.99 . ?
C73A H73B 0.99 . ?
C73B O74 1.408(8) . ?
C73B H73C 0.99 . ?
C73B H73D 0.99 . ?
C74A O74 1.412(9) . ?
C74A C74B 1.497(11) . ?
C74A H74A 0.99 . ?
C74A H74B 0.99 . ?
C74B O75 1.409(9) . ?
C74B H74C 0.99 . ?
C74B H74D 0.99 . ?
C75A O75 1.407(9) . ?
C75A C75B 1.491(11) . ?
C75A H75A 0.99 . ?
C75A H75B 0.99 . ?
C75B O76 1.419(10) . ?
C75B K2 3.493(8) . ?
C75B H75C 0.99 . ?
C75B H75D 0.99 . ?
C76A O76 1.422(10) . ?
C76A C76B 1.489(11) . ?
C76A H76A 0.99 . ?
C76A H76B 0.99 . ?
C76B O71 1.418(9) . ?
C76B H76C 0.99 . ?
C76B H76D 0.99 . ?
C71C O71' 1.405(14) . ?
C71C C71D 1.485(16) . ?
C71C H71E 0.99 . ?
C71C H71F 0.99 . ?
C71D O72' 1.389(15) . ?
C71D H71G 0.99 . ?
C71D H71H 0.99 . ?
C72C O72' 1.393(15) . ?
C72C C72D 1.485(16) . ?
C72C K2 3.39(4) . ?
C72C H72E 0.99 . ?
C72C H72F 0.99 . ?
C72D O73' 1.397(14) . ?
C72D H72G 0.99 . ?
C72D H72H 0.99 . ?
C73C O73' 1.392(15) . ?
C73C C73D 1.494(16) . ?
C73C H73E 0.99 . ?
C73C H73F 0.99 . ?
C73D O74' 1.402(15) . ?
C73D K2 3.43(4) . ?
C73D H73G 0.99 . ?
C73D H73H 0.99 . ?
C74C O74' 1.403(15) . ?
C74C C74D 1.497(16) . ?
C74C H74E 0.99 . ?
C74C H74F 0.99 . ?
C74D O75' 1.403(15) . ?
C74D H74G 0.99 . ?
C74D H74H 0.99 . ?
C75C O75' 1.398(15) . ?
C75C C75D 1.489(16) . ?
C75C H75E 0.99 . ?
C75C H75F 0.99 . ?
C75D O76' 1.393(14) . ?
C75D H75G 0.99 . ?
C75D H75H 0.99 . ?
C76C O76' 1.404(14) . ?
C76C C76D 1.495(16) . ?
C76C H76E 0.99 . ?
C76C H76F 0.99 . ?
C76D O71' 1.403(14) . ?
C76D H76G 0.99 . ?
C76D H76H 0.99 . ?
K1 O65 2.813(4) . ?
K1 O63 2.851(4) . ?
K1 O62 2.863(4) . ?
K1 O61 2.906(4) . ?
K1 O66 2.936(4) . ?
K1 O64 2.957(4) . ?
K2 O73' 2.62(2) . ?
K2 O75' 2.77(3) . ?
K2 O75 2.798(7) . ?
K2 O71 2.826(5) . ?
K2 O74' 2.86(4) . ?
K2 O72' 2.880(18) . ?
K2 O76 2.897(5) . ?
K2 O73 2.933(6) . ?
K2 O72 2.933(6) . ?
K2 O74 3.013(7) . ?
K2 O71' 3.05(2) . ?

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
C15 C11 C12 108.3(7) . . ?
C15 C11 Ti1 73.9(3) . . ?
C12 C11 Ti1 72.7(3) . . ?
C15 C11 H11 125.8 . . ?
C12 C11 H11 125.8 . . ?
Ti1 C11 H11 119.4 . . ?
C11 C12 C13 108.2(7) . . ?
C11 C12 Ti1 74.6(3) . . ?
C13 C12 Ti1 72.9(3) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
Ti1 C12 H12 118.5 . . ?
C12 C13 C14 107.4(7) . . ?
C12 C13 Ti1 73.9(3) . . ?
C14 C13 Ti1 74.0(3) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 H13 126.3 . . ?
Ti1 C13 H13 117.8 . . ?
C15 C14 C13 107.3(7) . . ?
C15 C14 Ti1 74.4(3) . . ?
C13 C14 Ti1 72.5(3) . . ?
C15 C14 H14 126.4 . . ?
C13 C14 H14 126.4 . . ?
Ti1 C14 H14 118.7 . . ?
C11 C15 C14 108.8(7) . . ?
C11 C15 Ti1 73.7(3) . . ?
C14 C15 Ti1 72.9(3) . . ?
C11 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
Ti1 C15 H15 119.6 . . ?
C25 C21 C22 106.8(4) . . ?
C25 C21 C26 125.4(4) . . ?
C22 C21 C26 127.7(4) . . ?
C25 C21 Ti2 72.0(2) . . ?
C22 C21 Ti2 71.9(2) . . ?
C26 C21 Ti2 122.5(3) . . ?
C23 C22 C21 108.4(4) . . ?
C23 C22 C27 125.7(4) . . ?
C21 C22 C27 126.0(4) . . ?
C23 C22 Ti2 72.1(2) . . ?
C21 C22 Ti2 74.1(2) . . ?
C27 C22 Ti2 120.7(3) . . ?
C24 C23 C22 108.2(4) . . ?
C24 C23 C28 126.2(4) . . ?
C22 C23 C28 125.6(4) . . ?
C24 C23 Ti2 73.4(2) . . ?
C22 C23 Ti2 73.7(2) . . ?
C28 C23 Ti2 118.9(3) . . ?
C23 C24 C25 108.1(4) . . ?
C23 C24 C29 126.3(4) . . ?
C25 C24 C29 125.5(4) . . ?
C23 C24 Ti2 72.7(2) . . ?
C25 C24 Ti2 73.5(2) . . ?
C29 C24 Ti2 118.1(3) . . ?
C24 C25 C21 108.5(4) . . ?
C24 C25 C30 126.6(4) . . ?
C21 C25 C30 124.9(4) . . ?
C24 C25 Ti2 72.4(2) . . ?
C21 C25 Ti2 74.1(3) . . ?
C30 C25 Ti2 119.6(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C31 C32 106.7(11) . . ?
C35 C31 C36 123.8(12) . . ?
C32 C31 C36 129.5(12) . . ?
C35 C31 Ti3 71.7(9) . . ?
C32 C31 Ti3 73.0(11) . . ?
C36 C31 Ti3 122.0(11) . . ?
C33 C32 C31 108.5(13) . . ?
C33 C32 C37 126.9(14) . . ?
C31 C32 C37 124.6(14) . . ?
C33 C32 Ti3 69.0(12) . . ?
C31 C32 Ti3 73.5(10) . . ?
C37 C32 Ti3 122.7(15) . . ?
C32 C33 C34 109.1(15) . . ?
C32 C33 C38 122.0(17) . . ?
C34 C33 C38 124.9(18) . . ?
C32 C33 Ti3 77.5(13) . . ?
C34 C33 Ti3 79.4(12) . . ?
C38 C33 Ti3 128.2(15) . . ?
C33 C34 C35 105.2(16) . . ?
C33 C34 C39 125.8(14) . . ?
C35 C34 C39 127.1(16) . . ?
C33 C34 Ti3 67.1(11) . . ?
C35 C34 Ti3 69.9(10) . . ?
C39 C34 Ti3 115.0(12) . . ?
C31 C35 C34 109.0(12) . . ?
C31 C35 C40 125.0(13) . . ?
C34 C35 C40 126.0(14) . . ?
C31 C35 Ti3 75.0(10) . . ?
C34 C35 Ti3 76.2(8) . . ?
C40 C35 Ti3 118.4(11) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35' C31' C32' 109(2) . . ?
C35' C31' C36' 136(3) . . ?
C32' C31' C36' 115(3) . . ?
C35' C31' Ti3 72.5(18) . . ?
C32' C31' Ti3 80.7(19) . . ?
C36' C31' Ti3 119(2) . . ?
C31' C32' C33' 100(3) . . ?
C31' C32' C37' 135(3) . . ?
C33' C32' C37' 117(3) . . ?
C31' C32' Ti3 65(2) . . ?
C33' C32' Ti3 60.4(18) . . ?
C37' C32' Ti3 111(3) . . ?
C34' C33' C32' 108(3) . . ?
C34' C33' C38' 122(3) . . ?
C32' C33' C38' 123(3) . . ?
C34' C33' Ti3 78.1(18) . . ?
C32' C33' Ti3 84(2) . . ?
C38' C33' Ti3 130.1(19) . . ?
C35' C34' C33' 109(3) . . ?
C35' C34' C39' 125(3) . . ?
C33' C34' C39' 125(3) . . ?
C35' C34' Ti3 72.4(17) . . ?
C33' C34' Ti3 67.8(16) . . ?
C39' C34' Ti3 117(2) . . ?
C34' C35' C31' 110(2) . . ?
C34' C35' C40' 127(3) . . ?
C31' C35' C40' 124(3) . . ?
C34' C35' Ti3 74.2(19) . . ?
C31' C35' Ti3 73.7(18) . . ?
C40' C35' Ti3 117.4(19) . . ?
C31' C36' H36D 109.5 . . ?
C31' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C31' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C32' C37' H37D 109.5 . . ?
C32' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C32' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C33' C38' H38D 109.5 . . ?
C33' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C33' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C34' C39' H39D 109.5 . . ?
C34' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C34' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C35' C40' H40D 109.5 . . ?
C35' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C35' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C45 C41 C42 108.9(13) . . ?
C45 C41 C46 126.3(15) . . ?
C42 C41 C46 124.7(10) . . ?
C45 C41 Ti4 73.6(13) . . ?
C42 C41 Ti4 73.3(5) . . ?
C46 C41 Ti4 118.4(5) . . ?
C43 C42 C41 108.7(13) . . ?
C43 C42 C47 126.4(14) . . ?
C41 C42 C47 124.9(10) . . ?
C43 C42 Ti4 70.3(10) . . ?
C41 C42 Ti4 73.0(5) . . ?
C47 C42 Ti4 123.0(6) . . ?
C42 C43 C44 107.5(17) . . ?
C42 C43 C48 125.7(19) . . ?
C44 C43 C48 126.6(15) . . ?
C42 C43 Ti4 76.1(10) . . ?
C44 C43 Ti4 71.9(10) . . ?
C48 C43 Ti4 121.7(15) . . ?
C45 C44 C43 107.0(13) . . ?
C45 C44 C49 126.2(14) . . ?
C43 C44 C49 126.8(15) . . ?
C45 C44 Ti4 75.9(12) . . ?
C43 C44 Ti4 72.3(10) . . ?
C49 C44 Ti4 117.4(7) . . ?
C41 C45 C44 107.6(16) . . ?
C41 C45 C50 125.2(19) . . ?
C44 C45 C50 126.7(16) . . ?
C41 C45 Ti4 73.0(12) . . ?
C44 C45 Ti4 69.5(12) . . ?
C50 C45 Ti4 116.4(16) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C42' C41' C45' 112(3) . . ?
C42' C41' C46' 123(3) . . ?
C45' C41' C46' 125(2) . . ?
C42' C41' Ti4 68(3) . . ?
C45' C41' Ti4 74.1(17) . . ?
C46' C41' Ti4 124.0(17) . . ?
C41' C42' C47' 128(3) . . ?
C41' C42' C43' 103(3) . . ?
C47' C42' C43' 127(3) . . ?
C41' C42' Ti4 80(2) . . ?
C47' C42' Ti4 121(3) . . ?
C43' C42' Ti4 74(2) . . ?
C44' C43' C48' 126(3) . . ?
C44' C43' C42' 106(3) . . ?
C48' C43' C42' 127(3) . . ?
C44' C43' Ti4 75(2) . . ?
C48' C43' Ti4 113.5(16) . . ?
C42' C43' Ti4 69(2) . . ?
C45' C44' C43' 110(3) . . ?
C45' C44' C49' 129(5) . . ?
C43' C44' C49' 121(4) . . ?
C45' C44' Ti4 76(2) . . ?
C43' C44' Ti4 71(2) . . ?
C49' C44' Ti4 113(3) . . ?
C44' C45' C41' 109(3) . . ?
C44' C45' C50' 127(3) . . ?
C41' C45' C50' 124(2) . . ?
C44' C45' Ti4 73(3) . . ?
C41' C45' Ti4 73.5(17) . . ?
C50' C45' Ti4 121.7(14) . . ?
C41' C46' H46D 109.5 . . ?
C41' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C41' C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C42' C47' H47D 109.5 . . ?
C42' C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C42' C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C43' C48' H48D 109.5 . . ?
C43' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C43' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C44' C49' H49D 109.5 . . ?
C44' C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C44' C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C45' C50' H50D 109.5 . . ?
C45' C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C45' C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
Ti3 N1 Ti2 91.73(13) . . ?
Ti3 N1 Ti4 91.32(13) . . ?
Ti2 N1 Ti4 90.71(13) . . ?
Ti1 N2 Ti4 91.36(16) . . ?
Ti1 N2 Ti3 91.30(14) . . ?
Ti4 N2 Ti3 91.14(14) . . ?
Ti1 N3 Ti4 91.66(16) . . ?
Ti1 N3 Ti2 91.67(14) . . ?
Ti4 N3 Ti2 91.12(14) . . ?
Ti1 N4 Ti3 91.71(14) . . ?
Ti1 N4 Ti2 91.57(14) . . ?
Ti3 N4 Ti2 91.60(13) . . ?
N3 Ti1 N4 88.73(14) . . ?
N3 Ti1 N2 88.69(15) . . ?
N4 Ti1 N2 88.69(14) . . ?
N3 Ti1 C13 110.0(3) . . ?
N4 Ti1 C13 154.9(2) . . ?
N2 Ti1 C13 107.6(2) . . ?
N3 Ti1 C12 97.70(19) . . ?
N4 Ti1 C12 130.9(2) . . ?
N2 Ti1 C12 139.8(2) . . ?
C13 Ti1 C12 33.2(2) . . ?
N3 Ti1 C14 143.2(3) . . ?
N4 Ti1 C14 127.3(3) . . ?
N2 Ti1 C14 98.3(2) . . ?
C13 Ti1 C14 33.6(2) . . ?
C12 Ti1 C14 54.9(2) . . ?
N3 Ti1 C11 117.1(2) . . ?
N4 Ti1 C11 102.5(2) . . ?
N2 Ti1 C11 151.7(2) . . ?
C13 Ti1 C11 54.6(3) . . ?
C12 Ti1 C11 32.7(2) . . ?
C14 Ti1 C11 54.3(2) . . ?
N3 Ti1 C15 149.2(2) . . ?
N4 Ti1 C15 100.8(2) . . ?
N2 Ti1 C15 120.4(2) . . ?
C13 Ti1 C15 54.7(3) . . ?
C12 Ti1 C15 54.1(2) . . ?
C14 Ti1 C15 32.7(2) . . ?
C11 Ti1 C15 32.4(2) . . ?
N3 Ti1 Ti4 44.29(10) . . ?
N4 Ti1 Ti4 88.87(9) . . ?
N2 Ti1 Ti4 44.40(11) . . ?
C13 Ti1 Ti4 116.1(2) . . ?
C12 Ti1 Ti4 128.27(17) . . ?
C14 Ti1 Ti4 130.8(2) . . ?
C11 Ti1 Ti4 158.67(19) . . ?
C15 Ti1 Ti4 162.4(2) . . ?
N3 Ti1 Ti3 89.21(10) . . ?
N4 Ti1 Ti3 44.24(10) . . ?
N2 Ti1 Ti3 44.46(9) . . ?
C13 Ti1 Ti3 147.1(2) . . ?
C12 Ti1 Ti3 171.72(17) . . ?
C14 Ti1 Ti3 120.7(2) . . ?
C11 Ti1 Ti3 139.31(19) . . ?
C15 Ti1 Ti3 118.03(19) . . ?
Ti4 Ti1 Ti3 60.01(3) . . ?
N3 Ti1 Ti2 44.32(9) . . ?
N4 Ti1 Ti2 44.43(10) . . ?
N2 Ti1 Ti2 89.20(10) . . ?
C13 Ti1 Ti2 150.2(3) . . ?
C12 Ti1 Ti2 122.54(18) . . ?
C14 Ti1 Ti2 169.0(3) . . ?
C11 Ti1 Ti2 117.00(18) . . ?
C15 Ti1 Ti2 136.4(2) . . ?
Ti4 Ti1 Ti2 59.86(3) . . ?
Ti3 Ti1 Ti2 60.17(3) . . ?
N3 Ti2 N4 87.99(14) . . ?
N3 Ti2 N1 89.05(13) . . ?
N4 Ti2 N1 88.02(14) . . ?
N3 Ti2 C23 154.78(15) . . ?
N4 Ti2 C23 107.55(14) . . ?
N1 Ti2 C23 110.71(13) . . ?
N3 Ti2 C24 129.06(14) . . ?
N4 Ti2 C24 92.16(14) . . ?
N1 Ti2 C24 141.87(13) . . ?
C23 Ti2 C24 33.87(13) . . ?
N3 Ti2 C22 127.87(16) . . ?
N4 Ti2 C22 141.71(14) . . ?
N1 Ti2 C22 103.59(14) . . ?
C23 Ti2 C22 34.19(14) . . ?
C24 Ti2 C22 56.40(14) . . ?
N3 Ti2 C25 99.83(15) . . ?
N4 Ti2 C25 110.81(14) . . ?
N1 Ti2 C25 159.27(14) . . ?
C23 Ti2 C25 56.45(14) . . ?
C24 Ti2 C25 34.09(14) . . ?
C22 Ti2 C25 56.27(14) . . ?
N3 Ti2 C21 99.20(15) . . ?
N4 Ti2 C21 144.63(14) . . ?
N1 Ti2 C21 126.41(14) . . ?
C23 Ti2 C21 56.68(15) . . ?
C24 Ti2 C21 56.57(14) . . ?
C22 Ti2 C21 33.97(15) . . ?
C25 Ti2 C21 33.91(14) . . ?
N3 Ti2 Ti4 44.41(10) . . ?
N4 Ti2 Ti4 88.72(10) . . ?
N1 Ti2 Ti4 44.69(9) . . ?
C23 Ti2 Ti4 151.20(10) . . ?
C24 Ti2 Ti4 173.39(10) . . ?
C22 Ti2 Ti4 125.16(10) . . ?
C25 Ti2 Ti4 139.97(11) . . ?
C21 Ti2 Ti4 120.43(10) . . ?
N3 Ti2 Ti1 44.01(10) . . ?
N4 Ti2 Ti1 44.00(9) . . ?
N1 Ti2 Ti1 88.99(9) . . ?
C23 Ti2 Ti1 146.33(10) . . ?
C24 Ti2 Ti1 116.76(10) . . ?
C22 Ti2 Ti1 165.58(11) . . ?
C25 Ti2 Ti1 110.43(10) . . ?
C21 Ti2 Ti1 131.89(11) . . ?
Ti4 Ti2 Ti1 60.04(3) . . ?
N3 Ti2 Ti3 88.76(11) . . ?
N4 Ti2 Ti3 44.09(10) . . ?
N1 Ti2 Ti3 43.94(9) . . ?
C23 Ti2 Ti3 116.29(11) . . ?
C24 Ti2 Ti3 124.40(11) . . ?
C22 Ti2 Ti3 134.45(11) . . ?
C25 Ti2 Ti3 153.59(11) . . ?
C21 Ti2 Ti3 167.82(11) . . ?
Ti4 Ti2 Ti3 59.97(3) . . ?
Ti1 Ti2 Ti3 59.88(3) . . ?
N1 Ti3 N4 88.62(14) . . ?
N1 Ti3 N2 88.96(14) . . ?
N4 Ti3 N2 88.26(14) . . ?
N1 Ti3 C33' 126.9(7) . . ?
N4 Ti3 C33' 93.2(8) . . ?
N2 Ti3 C33' 144.1(7) . . ?
N1 Ti3 C35' 148.7(10) . . ?
N4 Ti3 C35' 122.7(10) . . ?
N2 Ti3 C35' 92.3(6) . . ?
C33' Ti3 C35' 57.2(9) . . ?
N1 Ti3 C31' 116.9(9) . . ?
N4 Ti3 C31' 149.4(7) . . ?
N2 Ti3 C31' 107.6(8) . . ?
C33' Ti3 C31' 58.6(11) . . ?
C35' Ti3 C31' 33.8(9) . . ?
N1 Ti3 C33 107.0(5) . . ?
N4 Ti3 C33 118.4(4) . . ?
N2 Ti3 C33 148.5(4) . . ?
N1 Ti3 C34' 160.8(8) . . ?
N4 Ti3 C34' 94.1(8) . . ?
N2 Ti3 C34' 110.1(8) . . ?
C33' Ti3 C34' 34.0(9) . . ?
C35' Ti3 C34' 33.3(8) . . ?
C31' Ti3 C34' 56.2(9) . . ?
N1 Ti3 C35 162.4(4) . . ?
N4 Ti3 C35 104.5(4) . . ?
N2 Ti3 C35 102.8(4) . . ?
C33 Ti3 C35 56.6(6) . . ?
N1 Ti3 C32 108.0(4) . . ?
N4 Ti3 C32 150.0(5) . . ?
N2 Ti3 C32 116.1(4) . . ?
C33 Ti3 C32 33.5(5) . . ?
C35 Ti3 C32 55.2(5) . . ?
N1 Ti3 C31 134.7(4) . . ?
N4 Ti3 C31 136.7(4) . . ?
N2 Ti3 C31 92.9(4) . . ?
C33 Ti3 C31 56.4(5) . . ?
C35 Ti3 C31 33.3(4) . . ?
C32 Ti3 C31 33.5(4) . . ?
N1 Ti3 C34 134.7(4) . . ?
N4 Ti3 C34 95.9(4) . . ?
N2 Ti3 C34 136.1(4) . . ?
C33 Ti3 C34 33.5(6) . . ?
C35 Ti3 C34 33.9(4) . . ?
C32 Ti3 C34 54.7(6) . . ?
C31 Ti3 C34 55.5(5) . . ?
N3 Ti4 N2 88.28(15) . . ?
N3 Ti4 N1 89.03(13) . . ?
N2 Ti4 N1 88.55(13) . . ?
N3 Ti4 C44 110.7(3) . . ?
N2 Ti4 C44 151.5(3) . . ?
N1 Ti4 C44 112.0(4) . . ?
N3 Ti4 C43 146.5(6) . . ?
N2 Ti4 C43 122.6(5) . . ?
N1 Ti4 C43 103.2(6) . . ?
C44 Ti4 C43 35.8(7) . . ?
N3 Ti4 C42' 96.8(13) . . ?
N2 Ti4 C42' 118.9(8) . . ?
N1 Ti4 C42' 152.0(9) . . ?
N3 Ti4 C41 111.5(3) . . ?
N2 Ti4 C41 97.1(3) . . ?
N1 Ti4 C41 158.8(3) . . ?
C44 Ti4 C41 56.8(4) . . ?
C43 Ti4 C41 56.6(6) . . ?
N3 Ti4 C42 145.2(3) . . ?
N2 Ti4 C42 95.2(3) . . ?
N1 Ti4 C42 125.6(3) . . ?
C44 Ti4 C42 57.0(4) . . ?
C43 Ti4 C42 33.6(6) . . ?
C41 Ti4 C42 33.7(3) . . ?
N3 Ti4 C45 94.8(6) . . ?
N2 Ti4 C45 126.7(5) . . ?
N1 Ti4 C45 144.6(5) . . ?
C44 Ti4 C45 34.5(6) . . ?
C43 Ti4 C45 57.6(9) . . ?
C41 Ti4 C45 33.4(5) . . ?
C42 Ti4 C45 55.9(6) . . ?
N3 Ti4 C43' 131.2(7) . . ?
N2 Ti4 C43' 102.2(6) . . ?
N1 Ti4 C43' 138.0(8) . . ?
C42' Ti4 C43' 36.5(13) . . ?
N3 Ti4 C44' 149.0(11) . . ?
N2 Ti4 C44' 118.5(12) . . ?
N1 Ti4 C44' 105.7(13) . . ?
C42' Ti4 C44' 57.8(17) . . ?
C43' Ti4 C44' 33.9(15) . . ?
N3 Ti4 C41' 96.6(5) . . ?
N2 Ti4 C41' 151.1(6) . . ?
N1 Ti4 C41' 119.9(6) . . ?
C42' Ti4 C41' 32.3(10) . . ?
C43' Ti4 C41' 53.9(8) . . ?
C44' Ti4 C41' 52.5(13) . . ?
C55 C51 C52 108.3(4) . . ?
C55 C51 K2 77.2(2) . . ?
C52 C51 K2 77.7(2) . . ?
C55 C51 K1 77.4(2) . . ?
C52 C51 K1 78.7(2) . . ?
K2 C51 K1 137.57(16) . . ?
C55 C51 H51 125.9 . . ?
C52 C51 H51 125.9 . . ?
K2 C51 H51 111.7 . . ?
K1 C51 H51 110.7 . . ?
C51 C52 C53 107.8(4) . . ?
C51 C52 K2 76.1(2) . . ?
C53 C52 K2 78.4(2) . . ?
C51 C52 K1 75.2(2) . . ?
C53 C52 K1 77.9(2) . . ?
K2 C52 K1 134.62(16) . . ?
C51 C52 H52 126.1 . . ?
C53 C52 H52 126.1 . . ?
K2 C52 H52 112 . . ?
K1 C52 H52 113.3 . . ?
C54 C53 C52 107.3(4) . . ?
C54 C53 K2 76.3(2) . . ?
C52 C53 K2 75.6(2) . . ?
C54 C53 K1 76.3(2) . . ?
C52 C53 K1 76.3(2) . . ?
K2 C53 K1 132.25(15) . . ?
C54 C53 H53 126.3 . . ?
C52 C53 H53 126.3 . . ?
K2 C53 H53 114.1 . . ?
K1 C53 H53 113.6 . . ?
C55 C54 C53 108.3(4) . . ?
C55 C54 K2 75.7(2) . . ?
C53 C54 K2 77.8(2) . . ?
C55 C54 K1 75.6(2) . . ?
C53 C54 K1 77.9(2) . . ?
K2 C54 K1 133.83(16) . . ?
C55 C54 H54 125.9 . . ?
C53 C54 H54 125.9 . . ?
K2 C54 H54 113 . . ?
K1 C54 H54 113 . . ?
C51 C55 C54 108.3(4) . . ?
C51 C55 K2 76.8(2) . . ?
C54 C55 K2 78.3(2) . . ?
C51 C55 K1 76.7(2) . . ?
C54 C55 K1 78.5(2) . . ?
K2 C55 K1 136.92(17) . . ?
C51 C55 H55 125.9 . . ?
C54 C55 H55 125.9 . . ?
K2 C55 H55 111.6 . . ?
K1 C55 H55 111.5 . . ?
O61 C61A C61B 117.7(6) . . ?
O61 C61A H61A 107.9 . . ?
C61B C61A H61A 107.9 . . ?
O61 C61A H61B 107.9 . . ?
C61B C61A H61B 107.9 . . ?
H61A C61A H61B 107.2 . . ?
O62 C61B C61A 115.8(7) . . ?
O62 C61B H61C 108.3 . . ?
C61A C61B H61C 108.3 . . ?
O62 C61B H61D 108.3 . . ?
C61A C61B H61D 108.3 . . ?
H61C C61B H61D 107.4 . . ?
O62 C62A C62B 115.4(6) . . ?
O62 C62A H62A 108.4 . . ?
C62B C62A H62A 108.4 . . ?
O62 C62A H62B 108.4 . . ?
C62B C62A H62B 108.4 . . ?
H62A C62A H62B 107.5 . . ?
O63 C62B C62A 118.1(6) . . ?
O63 C62B H62C 107.8 . . ?
C62A C62B H62C 107.8 . . ?
O63 C62B H62D 107.8 . . ?
C62A C62B H62D 107.8 . . ?
H62C C62B H62D 107.1 . . ?
O63 C63A C63B 116.0(6) . . ?
O63 C63A H63A 108.3 . . ?
C63B C63A H63A 108.3 . . ?
O63 C63A H63B 108.3 . . ?
C63B C63A H63B 108.3 . . ?
H63A C63A H63B 107.4 . . ?
O64 C63B C63A 117.6(6) . . ?
O64 C63B H63C 107.9 . . ?
C63A C63B H63C 107.9 . . ?
O64 C63B H63D 107.9 . . ?
C63A C63B H63D 107.9 . . ?
H63C C63B H63D 107.2 . . ?
O64 C64A C64B 115.1(5) . . ?
O64 C64A H64A 108.5 . . ?
C64B C64A H64A 108.5 . . ?
O64 C64A H64B 108.5 . . ?
C64B C64A H64B 108.5 . . ?
H64A C64A H64B 107.5 . . ?
O65 C64B C64A 115.3(5) . . ?
O65 C64B H64C 108.5 . . ?
C64A C64B H64C 108.5 . . ?
O65 C64B H64D 108.5 . . ?
C64A C64B H64D 108.5 . . ?
H64C C64B H64D 107.5 . . ?
O65 C65A C65B 113.4(5) . . ?
O65 C65A H65A 108.9 . . ?
C65B C65A H65A 108.9 . . ?
O65 C65A H65B 108.9 . . ?
C65B C65A H65B 108.9 . . ?
H65A C65A H65B 107.7 . . ?
O66 C65B C65A 117.0(6) . . ?
O66 C65B K1 52.9(3) . . ?
C65A C65B K1 85.0(3) . . ?
O66 C65B H65C 108 . . ?
C65A C65B H65C 108 . . ?
K1 C65B H65C 80.7 . . ?
O66 C65B H65D 108 . . ?
C65A C65B H65D 108 . . ?
K1 C65B H65D 160.9 . . ?
H65C C65B H65D 107.3 . . ?
O66 C66A C66B 116.1(6) . . ?
O66 C66A H66A 108.3 . . ?
C66B C66A H66A 108.3 . . ?
O66 C66A H66B 108.3 . . ?
C66B C66A H66B 108.3 . . ?
H66A C66A H66B 107.4 . . ?
O61 C66B C66A 115.5(6) . . ?
O61 C66B H66C 108.4 . . ?
C66A C66B H66C 108.4 . . ?
O61 C66B H66D 108.4 . . ?
C66A C66B H66D 108.4 . . ?
H66C C66B H66D 107.5 . . ?
O71 C71A C71B 109.7(8) . . ?
O71 C71A H71A 109.7 . . ?
C71B C71A H71A 109.7 . . ?
O71 C71A H71B 109.7 . . ?
C71B C71A H71B 109.7 . . ?
H71A C71A H71B 108.2 . . ?
O72 C71B C71A 107.0(7) . . ?
O72 C71B H71C 110.3 . . ?
C71A C71B H71C 110.3 . . ?
O72 C71B H71D 110.3 . . ?
C71A C71B H71D 110.3 . . ?
H71C C71B H71D 108.6 . . ?
O72 C72A C72B 108.0(7) . . ?
O72 C72A H72A 110.1 . . ?
C72B C72A H72A 110.1 . . ?
O72 C72A H72B 110.1 . . ?
C72B C72A H72B 110.1 . . ?
H72A C72A H72B 108.4 . . ?
O73 C72B C72A 108.5(7) . . ?
O73 C72B H72C 110 . . ?
C72A C72B H72C 110 . . ?
O73 C72B H72D 110 . . ?
C72A C72B H72D 110 . . ?
H72C C72B H72D 108.4 . . ?
O73 C73A C73B 109.1(6) . . ?
O73 C73A H73A 109.9 . . ?
C73B C73A H73A 109.9 . . ?
O73 C73A H73B 109.9 . . ?
C73B C73A H73B 109.9 . . ?
H73A C73A H73B 108.3 . . ?
O74 C73B C73A 109.0(7) . . ?
O74 C73B H73C 109.9 . . ?
C73A C73B H73C 109.9 . . ?
O74 C73B H73D 109.9 . . ?
C73A C73B H73D 109.9 . . ?
H73C C73B H73D 108.3 . . ?
O74 C74A C74B 110.2(6) . . ?
O74 C74A H74A 109.6 . . ?
C74B C74A H74A 109.6 . . ?
O74 C74A H74B 109.6 . . ?
C74B C74A H74B 109.6 . . ?
H74A C74A H74B 108.1 . . ?
O75 C74B C74A 109.2(7) . . ?
O75 C74B H74C 109.8 . . ?
C74A C74B H74C 109.8 . . ?
O75 C74B H74D 109.8 . . ?
C74A C74B H74D 109.8 . . ?
H74C C74B H74D 108.3 . . ?
O75 C75A C75B 107.7(6) . . ?
O75 C75A H75A 110.2 . . ?
C75B C75A H75A 110.2 . . ?
O75 C75A H75B 110.2 . . ?
C75B C75A H75B 110.2 . . ?
H75A C75A H75B 108.5 . . ?
O76 C75B C75A 110.3(7) . . ?
O76 C75B K2 54.0(3) . . ?
C75A C75B K2 86.5(4) . . ?
O76 C75B H75C 109.6 . . ?
C75A C75B H75C 109.6 . . ?
K2 C75B H75C 73.7 . . ?
O76 C75B H75D 109.6 . . ?
C75A C75B H75D 109.6 . . ?
K2 C75B H75D 161.2 . . ?
H75C C75B H75D 108.1 . . ?
O76 C76A C76B 110.1(8) . . ?
O76 C76A H76A 109.6 . . ?
C76B C76A H76A 109.6 . . ?
O76 C76A H76B 109.6 . . ?
C76B C76A H76B 109.6 . . ?
H76A C76A H76B 108.2 . . ?
O71 C76B C76A 107.5(9) . . ?
O71 C76B H76C 110.2 . . ?
C76A C76B H76C 110.2 . . ?
O71 C76B H76D 110.2 . . ?
C76A C76B H76D 110.2 . . ?
H76C C76B H76D 108.5 . . ?
O71' C71C C71D 115(3) . . ?
O71' C71C H71E 108.6 . . ?
C71D C71C H71E 108.6 . . ?
O71' C71C H71F 108.6 . . ?
C71D C71C H71F 108.6 . . ?
H71E C71C H71F 107.6 . . ?
O72' C71D C71C 107(3) . . ?
O72' C71D H71G 110.3 . . ?
C71C C71D H71G 110.3 . . ?
O72' C71D H71H 110.3 . . ?
C71C C71D H71H 110.3 . . ?
H71G C71D H71H 108.6 . . ?
O72' C72C C72D 112(3) . . ?
O72' C72C K2 57.1(19) . . ?
C72D C72C K2 87(2) . . ?
O72' C72C H72E 109.2 . . ?
C72D C72C H72E 109.2 . . ?
K2 C72C H72E 162.9 . . ?
O72' C72C H72F 109.2 . . ?
C72D C72C H72F 109.2 . . ?
K2 C72C H72F 71.2 . . ?
H72E C72C H72F 107.9 . . ?
O73' C72D C72C 100(3) . . ?
O73' C72D H72G 111.8 . . ?
C72C C72D H72G 111.8 . . ?
O73' C72D H72H 111.8 . . ?
C72C C72D H72H 111.8 . . ?
H72G C72D H72H 109.6 . . ?
O73' C73C C73D 108(2) . . ?
O73' C73C H73E 110.1 . . ?
C73D C73C H73E 110.1 . . ?
O73' C73C H73F 110.1 . . ?
C73D C73C H73F 110.1 . . ?
H73E C73C H73F 108.4 . . ?
O74' C73D C73C 106(3) . . ?
O74' C73D K2 54(2) . . ?
C73C C73D K2 82.2(18) . . ?
O74' C73D H73G 110.4 . . ?
C73C C73D H73G 110.4 . . ?
K2 C73D H73G 75 . . ?
O74' C73D H73H 110.4 . . ?
C73C C73D H73H 110.4 . . ?
K2 C73D H73H 163.5 . . ?
H73G C73D H73H 108.6 . . ?
O74' C74C C74D 109(3) . . ?
O74' C74C H74E 109.9 . . ?
C74D C74C H74E 109.9 . . ?
O74' C74C H74F 109.9 . . ?
C74D C74C H74F 109.9 . . ?
H74E C74C H74F 108.3 . . ?
O75' C74D C74C 111(3) . . ?
O75' C74D H74G 109.5 . . ?
C74C C74D H74G 109.5 . . ?
O75' C74D H74H 109.5 . . ?
C74C C74D H74H 109.5 . . ?
H74G C74D H74H 108.1 . . ?
O75' C75C C75D 109(3) . . ?
O75' C75C H75E 109.9 . . ?
C75D C75C H75E 109.9 . . ?
O75' C75C H75F 109.9 . . ?
C75D C75C H75F 109.9 . . ?
H75E C75C H75F 108.3 . . ?
O76' C75D C75C 111(3) . . ?
O76' C75D H75G 109.4 . . ?
C75C C75D H75G 109.4 . . ?
O76' C75D H75H 109.4 . . ?
C75C C75D H75H 109.4 . . ?
H75G C75D H75H 108 . . ?
O76' C76C C76D 110(2) . . ?
O76' C76C H76E 109.6 . . ?
C76D C76C H76E 109.6 . . ?
O76' C76C H76F 109.6 . . ?
C76D C76C H76F 109.6 . . ?
H76E C76C H76F 108.1 . . ?
O71' C76D C76C 108.8(18) . . ?
O71' C76D H76G 109.9 . . ?
C76C C76D H76G 109.9 . . ?
O71' C76D H76H 109.9 . . ?
C76C C76D H76H 109.9 . . ?
H76G C76D H76H 108.3 . . ?
O65 K1 O63 114.50(13) . . ?
O65 K1 O62 146.23(12) . . ?
O63 K1 O62 57.51(15) . . ?
O65 K1 O61 113.03(12) . . ?
O63 K1 O61 115.02(14) . . ?
O62 K1 O61 58.15(13) . . ?
O65 K1 O66 57.60(11) . . ?
O63 K1 O66 150.58(12) . . ?
O62 K1 O66 111.33(13) . . ?
O61 K1 O66 56.86(12) . . ?
O65 K1 O64 57.38(12) . . ?
O63 K1 O64 57.45(13) . . ?
O62 K1 O64 108.67(13) . . ?
O61 K1 O64 144.26(11) . . ?
O66 K1 O64 110.55(11) . . ?
O65 K1 C51 117.78(13) . . ?
O63 K1 C51 81.17(12) . . ?
O62 K1 C51 94.36(13) . . ?
O61 K1 C51 111.80(13) . . ?
O66 K1 C51 128.18(11) . . ?
O64 K1 C51 101.75(12) . . ?
O65 K1 C55 91.88(13) . . ?
O63 K1 C55 92.05(14) . . ?
O62 K1 C55 119.82(13) . . ?
O61 K1 C55 127.55(12) . . ?
O66 K1 C55 115.48(13) . . ?
O64 K1 C55 88.16(12) . . ?
C51 K1 C55 25.91(12) . . ?
O65 K1 C54 82.47(12) . . ?
O63 K1 C54 117.90(14) . . ?
O62 K1 C54 131.14(12) . . ?
O61 K1 C54 109.83(13) . . ?
O66 K1 C54 90.24(13) . . ?
O64 K1 C54 103.05(13) . . ?
C51 K1 C54 42.49(12) . . ?
C55 K1 C54 25.89(12) . . ?
O65 K1 C52 124.57(12) . . ?
O63 K1 C52 99.57(13) . . ?
O62 K1 C52 88.80(11) . . ?
O61 K1 C52 87.26(12) . . ?
O66 K1 C52 107.68(12) . . ?
O64 K1 C52 127.50(11) . . ?
C51 K1 C52 26.08(11) . . ?
C55 K1 C52 42.57(12) . . ?
C54 K1 C52 42.37(12) . . ?
O65 K1 C53 101.38(13) . . ?
O63 K1 C53 123.27(12) . . ?
O62 K1 C53 109.82(13) . . ?
O61 K1 C53 86.23(12) . . ?
O66 K1 C53 85.72(11) . . ?
O64 K1 C53 128.31(13) . . ?
C51 K1 C53 42.67(11) . . ?
C55 K1 C53 42.58(12) . . ?
C54 K1 C53 25.81(13) . . ?
C52 K1 C53 25.86(12) . . ?
O65 K1 C65B 41.63(15) . . ?
O63 K1 C65B 153.55(17) . . ?
O62 K1 C65B 132.24(16) . . ?
O61 K1 C65B 76.68(15) . . ?
O66 K1 C65B 20.91(13) . . ?
O64 K1 C65B 98.70(16) . . ?
C51 K1 C65B 117.82(16) . . ?
C55 K1 C65B 98.92(16) . . ?
C54 K1 C65B 75.86(16) . . ?
C52 K1 C65B 104.80(17) . . ?
C53 K1 C65B 79.44(16) . . ?
O73' K2 O75' 118.0(7) . . ?
O75 K2 O71 117.4(2) . . ?
O73' K2 O74' 60.0(7) . . ?
O75' K2 O74' 58.3(8) . . ?
O73' K2 O72' 59.4(6) . . ?
O75' K2 O72' 143.1(8) . . ?
O74' K2 O72' 110.1(7) . . ?
O75 K2 O76 58.8(2) . . ?
O71 K2 O76 59.3(2) . . ?
O75 K2 O73 114.0(2) . . ?
O71 K2 O73 113.20(19) . . ?
O76 K2 O73 148.49(13) . . ?
O75 K2 O72 147.3(2) . . ?
O71 K2 O72 57.70(19) . . ?
O76 K2 O72 111.6(2) . . ?
O73 K2 O72 55.84(19) . . ?
O75 K2 O74 58.2(2) . . ?
O71 K2 O74 143.64(16) . . ?
O76 K2 O74 110.03(19) . . ?
O73 K2 O74 55.79(19) . . ?
O72 K2 O74 104.91(19) . . ?
O73' K2 O71' 115.2(5) . . ?
O75' K2 O71' 109.8(6) . . ?
O74' K2 O71' 143.0(8) . . ?
O72' K2 O71' 56.1(5) . . ?
O73' K2 C51 85.8(4) . . ?
O75' K2 C51 116.7(7) . . ?
O75 K2 C51 119.9(2) . . ?
O71 K2 C51 104.42(14) . . ?
O74' K2 C51 106.9(7) . . ?
O72' K2 C51 100.1(4) . . ?
O76 K2 C51 128.02(13) . . ?
O73 K2 C51 83.07(13) . . ?
O72 K2 C51 91.12(15) . . ?
O74 K2 C51 107.79(16) . . ?
O71' K2 C51 109.3(4) . . ?
C66B O61 C61A 120.8(6) . . ?
C66B O61 K1 120.2(4) . . ?
C61A O61 K1 115.4(4) . . ?
C61B O62 C62A 117.6(6) . . ?
C61B O62 K1 115.2(4) . . ?
C62A O62 K1 111.3(4) . . ?
C62B O63 C63A 118.3(6) . . ?
C62B O63 K1 119.5(4) . . ?
C63A O63 K1 121.2(4) . . ?
C63B O64 C64A 118.6(5) . . ?
C63B O64 K1 111.2(4) . . ?
C64A O64 K1 111.2(4) . . ?
C64B O65 C65A 117.2(5) . . ?
C64B O65 K1 122.6(4) . . ?
C65A O65 K1 119.6(3) . . ?
C65B O66 C66A 121.0(6) . . ?
C65B O66 K1 106.2(4) . . ?
C66A O66 K1 111.2(3) . . ?
C71A O71 C76B 113.6(8) . . ?
C71A O71 K2 119.6(5) . . ?
C76B O71 K2 118.9(6) . . ?
C72A O72 C71B 110.3(8) . . ?
C72A O72 K2 108.1(4) . . ?
C71B O72 K2 110.4(5) . . ?
C73A O73 C72B 112.4(7) . . ?
C73A O73 K2 121.7(4) . . ?
C72B O73 K2 119.8(6) . . ?
C73B O74 C74A 111.5(7) . . ?
C73B O74 K2 109.0(5) . . ?
C74A O74 K2 105.3(5) . . ?
C75A O75 C74B 113.5(7) . . ?
C75A O75 K2 120.4(6) . . ?
C74B O75 K2 121.9(6) . . ?
C75B O76 C76A 114.5(7) . . ?
C75B O76 K2 102.7(4) . . ?
C76A O76 K2 105.5(5) . . ?
C76D O71' C71C 118(2) . . ?
C76D O71' K2 122.2(14) . . ?
C71C O71' K2 114.4(19) . . ?
C71D O72' C72C 114(2) . . ?
C71D O72' K2 119(2) . . ?
C72C O72' K2 99(2) . . ?
C73C O73' C72D 106(2) . . ?
C73C O73' K2 121.8(17) . . ?
C72D O73' K2 126.0(18) . . ?
C73D O74' C74C 108(3) . . ?
C73D O74' K2 102(2) . . ?
C74C O74' K2 110(3) . . ?
C75C O75' C74D 108(3) . . ?
C75C O75' K2 126(2) . . ?
C74D O75' K2 122(2) . . ?
C75D O76' C76C 116(2) . . ?
C75D O76' K2 104(2) . . ?
C76C O76' K2 105.9(16) . . ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 0.003 0.500 899 185 ' '
2 0.500 0.000 0.000 19 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
This compound crystallized with two molecules of toluene, which were found 
in the difference fourier map, but it was not possible to get a chemical 
sensible model for them, so Squeeze procedure was used to remove their 
contribution to the structure factors.
;






_exptl_crystal_recrystallization_method 
'Slow diffusion of toluene solutions of the reactants'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2309191'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;

_audit_creation_date             2023-11-13T16:35:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C38 H58 N4 Si Ti4, C18 H36 K N2 O6, C6 H6'
_chemical_formula_sum            'C62 H100 K N6 O6 Si Ti4'
_chemical_formula_weight         1284.26
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_Int_Tables_number      18
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   23.739(3)
_cell_length_b                   33.351(3)
_cell_length_c                   16.799(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13300(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    177
_cell_measurement_theta_min      3
_cell_measurement_theta_max      21
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 9 0.148
0 -6 -7 0.063
0 1 2 0.133
0 2 -3 0.017
0 0 -1 0.019
3 1 16 0.08
3 0 2 0.052
-6 1 14 0.116
-10 0 -1 0.135


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;



#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.011627
_diffrn_orient_matrix_ub_12      0.041307
_diffrn_orient_matrix_ub_13      -0.000517
_diffrn_orient_matrix_ub_21      0.046724
_diffrn_orient_matrix_ub_22      0.007028
_diffrn_orient_matrix_ub_23      0.017893
_diffrn_orient_matrix_ub_31      0.035006
_diffrn_orient_matrix_ub_32      0.00434
_diffrn_orient_matrix_ub_33      -0.024054
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_number            111322
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.033
_diffrn_reflns_theta_max         23.299
_diffrn_reflns_theta_full        23.299
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_coverage         0.837
_reflns_number_total             19134
_reflns_number_gt                13416
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+9.2104P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         19134
_refine_ls_number_parameters     1275
_refine_ls_number_restraints     162
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.057
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(3)
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.3
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Si Si 0.0817 0.0704 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C11 C 0.8674(3) 0.4148(2) 0.9459(5) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.8207(4) 0.3927(2) 0.9737(5) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.79501 0.378546 0.940828 0.043 Uiso 1 1 calc R U . . .
C13 C 0.8178(4) 0.3947(2) 1.0564(6) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.790141 0.382456 1.089279 0.055 Uiso 1 1 calc R U . . .
C14 C 0.8632(4) 0.4180(3) 1.0821(5) 0.045(3) Uani 1 1 d . . . . .
H14 H 0.872041 0.424434 1.135726 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8935(4) 0.4303(2) 1.0148(5) 0.040(2) Uani 1 1 d . . . . .
H15 H 0.926467 0.446437 1.015432 0.048 Uiso 1 1 calc R U . . .
C16 C 0.9181(4) 0.4664(2) 0.8124(5) 0.049(3) Uani 1 1 d . . . . .
H16A H 0.889267 0.486536 0.824119 0.073 Uiso 1 1 calc R U . . .
H16B H 0.926865 0.466809 0.755427 0.073 Uiso 1 1 calc R U . . .
H16C H 0.95228 0.47237 0.842968 0.073 Uiso 1 1 calc R U . . .
C17 C 0.9483(4) 0.3780(2) 0.8289(5) 0.052(3) Uani 1 1 d . . . . .
H17A H 0.934555 0.351927 0.847648 0.078 Uiso 1 1 calc R U . . .
H17B H 0.981189 0.385972 0.86046 0.078 Uiso 1 1 calc R U . . .
H17C H 0.958993 0.375935 0.772743 0.078 Uiso 1 1 calc R U . . .
C18 C 0.8313(4) 0.4022(3) 0.7763(5) 0.053(3) Uani 1 1 d . . . . .
H18A H 0.813868 0.3776 0.796795 0.079 Uiso 1 1 calc R U . . .
H18B H 0.844511 0.39759 0.721795 0.079 Uiso 1 1 calc R U . . .
H18C H 0.803464 0.423887 0.776432 0.079 Uiso 1 1 calc R U . . .
C21 C 0.7208(4) 0.4726(3) 1.2286(5) 0.040(2) Uani 1 1 d . U . . .
C22 C 0.6715(4) 0.4599(2) 1.1922(5) 0.036(2) Uani 1 1 d . U . . .
C23 C 0.6389(3) 0.4940(3) 1.1762(4) 0.0339(19) Uani 1 1 d . U . . .
C24 C 0.6687(4) 0.5275(2) 1.2043(5) 0.038(2) Uani 1 1 d . U . . .
C25 C 0.7176(4) 0.5138(3) 1.2385(4) 0.036(2) Uani 1 1 d . U . . .
C26 C 0.7700(5) 0.4466(3) 1.2564(6) 0.078(4) Uani 1 1 d . U . . .
H26A H 0.764296 0.418955 1.238301 0.117 Uiso 1 1 calc R U . . .
H26B H 0.772023 0.447084 1.314704 0.117 Uiso 1 1 calc R U . . .
H26C H 0.805223 0.457028 1.234178 0.117 Uiso 1 1 calc R U . . .
C27 C 0.6558(5) 0.4167(3) 1.1715(6) 0.078(4) Uani 1 1 d . U . . .
H27A H 0.641731 0.415529 1.116715 0.117 Uiso 1 1 calc R U . . .
H27B H 0.62641 0.407267 1.208024 0.117 Uiso 1 1 calc R U . . .
H27C H 0.689114 0.399542 1.176586 0.117 Uiso 1 1 calc R U . . .
C28 C 0.5805(4) 0.4930(4) 1.1413(5) 0.078(4) Uani 1 1 d . U . . .
H28A H 0.575419 0.516031 1.105858 0.117 Uiso 1 1 calc R U . . .
H28B H 0.552685 0.494125 1.184291 0.117 Uiso 1 1 calc R U . . .
H28C H 0.575486 0.468117 1.111005 0.117 Uiso 1 1 calc R U . . .
C29 C 0.6456(5) 0.5696(3) 1.1997(6) 0.085(4) Uani 1 1 d . U . . .
H29A H 0.625636 0.573243 1.149175 0.128 Uiso 1 1 calc R U . . .
H29B H 0.676724 0.588881 1.203021 0.128 Uiso 1 1 calc R U . . .
H29C H 0.619503 0.574149 1.244026 0.128 Uiso 1 1 calc R U . . .
C30 C 0.7640(4) 0.5392(3) 1.2747(5) 0.077(4) Uani 1 1 d . U . . .
H30A H 0.769738 0.53139 1.330337 0.115 Uiso 1 1 calc R U . . .
H30B H 0.753291 0.567584 1.272269 0.115 Uiso 1 1 calc R U . . .
H30C H 0.799031 0.535149 1.244862 0.115 Uiso 1 1 calc R U . . .
C31 C 0.6708(4) 0.5425(3) 0.8269(6) 0.049(2) Uani 1 1 d . U . . .
C32 C 0.6273(4) 0.5327(3) 0.8792(5) 0.045(2) Uani 1 1 d . U . . .
C33 C 0.6226(3) 0.4900(3) 0.8795(5) 0.039(2) Uani 1 1 d . U . . .
C34 C 0.6624(4) 0.4751(3) 0.8257(5) 0.046(2) Uani 1 1 d . U . . .
C35 C 0.6920(4) 0.5072(3) 0.7927(5) 0.050(2) Uani 1 1 d . U . . .
C36 C 0.6893(5) 0.5851(3) 0.8081(7) 0.093(4) Uani 1 1 d . U . . .
H36A H 0.678251 0.602968 0.851698 0.139 Uiso 1 1 calc R U . . .
H36B H 0.671384 0.59405 0.758599 0.139 Uiso 1 1 calc R U . . .
H36C H 0.730373 0.585851 0.801745 0.139 Uiso 1 1 calc R U . . .
C37 C 0.5924(4) 0.5611(3) 0.9303(7) 0.074(3) Uani 1 1 d . U . . .
H37A H 0.565141 0.545655 0.961536 0.111 Uiso 1 1 calc R U . . .
H37B H 0.572309 0.580055 0.895897 0.111 Uiso 1 1 calc R U . . .
H37C H 0.617316 0.575945 0.96635 0.111 Uiso 1 1 calc R U . . .
C38 C 0.5828(4) 0.4649(3) 0.9265(5) 0.057(3) Uani 1 1 d . U . . .
H38A H 0.556309 0.482316 0.955009 0.086 Uiso 1 1 calc R U . . .
H38B H 0.603951 0.448737 0.964935 0.086 Uiso 1 1 calc R U . . .
H38C H 0.561893 0.447211 0.890546 0.086 Uiso 1 1 calc R U . . .
C39 C 0.6703(4) 0.4314(3) 0.8064(6) 0.073(3) Uani 1 1 d . U . . .
H39A H 0.673144 0.415971 0.855987 0.11 Uiso 1 1 calc R U . . .
H39B H 0.704938 0.427901 0.775391 0.11 Uiso 1 1 calc R U . . .
H39C H 0.638084 0.421734 0.775429 0.11 Uiso 1 1 calc R U . . .
C40 C 0.7394(4) 0.5063(4) 0.7328(5) 0.085(4) Uani 1 1 d . U . . .
H40A H 0.736211 0.529578 0.697387 0.127 Uiso 1 1 calc R U . . .
H40B H 0.737036 0.48164 0.701418 0.127 Uiso 1 1 calc R U . . .
H40C H 0.775567 0.507258 0.760779 0.127 Uiso 1 1 calc R U . . .
C41 C 0.8331(3) 0.6094(2) 1.0589(5) 0.031(2) Uani 1 1 d . . . . .
C42 C 0.8782(3) 0.5826(2) 1.0693(5) 0.026(2) Uani 1 1 d . . . . .
C43 C 0.8963(3) 0.5703(2) 0.9938(5) 0.028(2) Uani 1 1 d . . . . .
C44 C 0.8632(3) 0.5905(2) 0.9349(4) 0.028(2) Uani 1 1 d . . . . .
C45 C 0.8242(3) 0.6146(2) 0.9764(5) 0.031(2) Uani 1 1 d . . . . .
C46 C 0.8014(4) 0.6317(3) 1.1236(5) 0.058(3) Uani 1 1 d . . . . .
H46A H 0.760766 0.627791 1.116327 0.087 Uiso 1 1 calc R U . . .
H46B H 0.810217 0.660333 1.120555 0.087 Uiso 1 1 calc R U . . .
H46C H 0.8126 0.621298 1.175856 0.087 Uiso 1 1 calc R U . . .
C47 C 0.9027(4) 0.5700(3) 1.1472(5) 0.052(3) Uani 1 1 d . . . . .
H47A H 0.885599 0.585793 1.190092 0.078 Uiso 1 1 calc R U . . .
H47B H 0.943456 0.574525 1.146614 0.078 Uiso 1 1 calc R U . . .
H47C H 0.895019 0.541488 1.156015 0.078 Uiso 1 1 calc R U . . .
C48 C 0.9450(3) 0.5430(2) 0.9756(5) 0.046(2) Uani 1 1 d . . . . .
H48A H 0.936772 0.527439 0.927476 0.069 Uiso 1 1 calc R U . . .
H48B H 0.951039 0.524663 1.020419 0.069 Uiso 1 1 calc R U . . .
H48C H 0.979078 0.559036 0.967049 0.069 Uiso 1 1 calc R U . . .
C49 C 0.8676(4) 0.5857(3) 0.8465(5) 0.045(2) Uani 1 1 d . . . . .
H49A H 0.906595 0.5905 0.829769 0.068 Uiso 1 1 calc R U . . .
H49B H 0.842746 0.605139 0.820298 0.068 Uiso 1 1 calc R U . . .
H49C H 0.856392 0.558487 0.831476 0.068 Uiso 1 1 calc R U . . .
C50 C 0.7810(4) 0.6427(2) 0.9403(6) 0.057(3) Uani 1 1 d . . . . .
H50A H 0.780329 0.639162 0.882384 0.086 Uiso 1 1 calc R U . . .
H50B H 0.791093 0.670508 0.952889 0.086 Uiso 1 1 calc R U . . .
H50C H 0.743688 0.636715 0.962199 0.086 Uiso 1 1 calc R U . . .
N1 N 0.7199(2) 0.54409(16) 1.0217(3) 0.0270(16) Uani 1 1 d . . . . .
N2 N 0.7959(2) 0.50438(16) 0.9258(3) 0.0250(15) Uani 1 1 d . . . . .
N3 N 0.8039(2) 0.50303(17) 1.0864(3) 0.0247(14) Uani 1 1 d . . . . .
N4 N 0.7195(2) 0.46264(15) 1.0097(3) 0.0234(15) Uani 1 1 d . . . . .
Si1 Si 0.89169(10) 0.41619(7) 0.84033(14) 0.0339(6) Uani 1 1 d . . . . .
Ti1 Ti 0.80129(6) 0.46235(4) 1.00400(8) 0.0247(3) Uani 1 1 d . . . . .
Ti2 Ti 0.72304(5) 0.50123(4) 1.09698(7) 0.0235(3) Uani 1 1 d . . . . .
Ti3 Ti 0.71468(6) 0.50593(4) 0.93312(7) 0.0261(3) Uani 1 1 d . . . . .
Ti4 Ti 0.80128(6) 0.54516(4) 1.00995(8) 0.0240(3) Uani 1 1 d . . . . .
C11A C 1.0174(4) 0.2892(3) 1.1607(5) 0.056(3) Uani 1 1 d . . . . .
H11A H 1.0124 0.307448 1.206559 0.067 Uiso 1 1 calc R U . . .
H11B H 1.056587 0.292238 1.141399 0.067 Uiso 1 1 calc R U . . .
C11B C 1.0091(4) 0.2465(3) 1.1886(5) 0.054(3) Uani 1 1 d . . . . .
H11C H 1.034616 0.240867 1.233813 0.065 Uiso 1 1 calc R U . . .
H11D H 0.969812 0.242867 1.207133 0.065 Uiso 1 1 calc R U . . .
C11C C 1.0148(4) 0.1792(3) 1.1501(5) 0.050(3) Uani 1 1 d . . . . .
H11E H 0.974703 0.172952 1.160194 0.06 Uiso 1 1 calc R U . . .
H11F H 1.036057 0.174784 1.200099 0.06 Uiso 1 1 calc R U . . .
C12A C 0.9798(4) 0.1297(2) 0.8914(5) 0.044(2) Uani 1 1 d . . . . .
H12A H 0.99212 0.110201 0.850446 0.053 Uiso 1 1 calc R U . . .
H12B H 0.943711 0.119891 0.913673 0.053 Uiso 1 1 calc R U . . .
C12B C 1.0225(4) 0.1305(2) 0.9562(5) 0.044(2) Uani 1 1 d . . . . .
H12C H 1.029565 0.103019 0.975953 0.052 Uiso 1 1 calc R U . . .
H12D H 1.058432 0.141609 0.935895 0.052 Uiso 1 1 calc R U . . .
C12C C 1.0371(4) 0.1526(3) 1.0867(5) 0.051(3) Uani 1 1 d . . . . .
H12E H 1.075782 0.160874 1.072176 0.061 Uiso 1 1 calc R U . . .
H12F H 1.038502 0.12457 1.106137 0.061 Uiso 1 1 calc R U . . .
C13A C 0.9214(4) 0.3076(3) 1.1299(5) 0.048(3) Uani 1 1 d . . . . .
H13A H 0.919959 0.334296 1.155485 0.057 Uiso 1 1 calc R U . . .
H13B H 0.914148 0.287258 1.171615 0.057 Uiso 1 1 calc R U . . .
C13B C 0.8755(4) 0.3052(3) 1.0692(5) 0.047(3) Uani 1 1 d . . . . .
H13C H 0.839085 0.312382 1.094072 0.057 Uiso 1 1 calc R U . . .
H13D H 0.883099 0.324463 1.025754 0.057 Uiso 1 1 calc R U . . .
C13C C 0.8243(3) 0.2608(3) 0.9893(5) 0.043(2) Uani 1 1 d . . . . .
H13E H 0.826138 0.279278 0.943211 0.052 Uiso 1 1 calc R U . . .
H13F H 0.789835 0.266931 1.020103 0.052 Uiso 1 1 calc R U . . .
C14A C 0.9143(4) 0.1697(2) 0.8151(5) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.909082 0.14481 0.783995 0.052 Uiso 1 1 calc R U . . .
H14B H 0.912954 0.192546 0.777431 0.052 Uiso 1 1 calc R U . . .
C14B C 0.8672(4) 0.1737(3) 0.8722(6) 0.049(3) Uani 1 1 d . . . . .
H14C H 0.830871 0.17006 0.844105 0.058 Uiso 1 1 calc R U . . .
H14D H 0.870218 0.15269 0.913669 0.058 Uiso 1 1 calc R U . . .
C14C C 0.8231(4) 0.2181(3) 0.9611(5) 0.049(3) Uani 1 1 d . . . . .
H14E H 0.826257 0.199718 1.007076 0.059 Uiso 1 1 calc R U . . .
H14F H 0.787006 0.212614 0.933602 0.059 Uiso 1 1 calc R U . . .
C15A C 0.9987(4) 0.3381(2) 1.0597(5) 0.049(2) Uani 1 1 d . U . . .
H15A H 1.010928 0.356971 1.101829 0.059 Uiso 1 1 calc R U . . .
H15B H 0.966913 0.350681 1.030916 0.059 Uiso 1 1 calc R U . . .
C15B C 1.0469(4) 0.3319(3) 1.0021(6) 0.053(3) Uani 1 1 d . U . . .
H15C H 1.059584 0.358024 0.98066 0.063 Uiso 1 1 calc R U . . .
H15D H 1.079113 0.319158 1.029835 0.063 Uiso 1 1 calc R U . . .
C15C C 1.0676(4) 0.3073(3) 0.8749(5) 0.050(3) Uani 1 1 d . . . . .
H15E H 1.10358 0.295141 0.892104 0.06 Uiso 1 1 calc R U . . .
H15F H 1.075039 0.335309 0.858245 0.06 Uiso 1 1 calc R U . . .
C16A C 1.0134(4) 0.1763(2) 0.7940(5) 0.048(3) Uani 1 1 d . . . . .
H16D H 1.005847 0.159327 0.746757 0.057 Uiso 1 1 calc R U . . .
H16E H 1.050155 0.167976 0.816262 0.057 Uiso 1 1 calc R U . . .
C16B C 1.0176(4) 0.2198(3) 0.7672(5) 0.052(3) Uani 1 1 d . . . . .
H16F H 1.044404 0.222068 0.722331 0.062 Uiso 1 1 calc R U . . .
H16G H 0.980294 0.229374 0.748965 0.062 Uiso 1 1 calc R U . . .
C16C C 1.0435(4) 0.2842(2) 0.8072(5) 0.052(3) Uani 1 1 d . . . . .
H16H H 1.006781 0.295767 0.79135 0.062 Uiso 1 1 calc R U . . .
H16I H 1.069229 0.285542 0.760848 0.062 Uiso 1 1 calc R U . . .
K1 K 0.97384(7) 0.23515(5) 0.97588(10) 0.0280(4) Uani 1 1 d . . . . .
N11 N 0.9788(3) 0.30115(18) 1.0973(4) 0.0380(18) Uani 1 1 d . . . . .
N12 N 0.9700(3) 0.16877(18) 0.8528(4) 0.0330(17) Uani 1 1 d . . . . .
O11 O 1.0204(2) 0.21971(17) 1.1258(3) 0.0401(15) Uani 1 1 d . . . . .
O12 O 1.0014(2) 0.15502(14) 1.0189(3) 0.0365(13) Uani 1 1 d . . . . .
O13 O 0.8724(2) 0.26560(16) 1.0376(3) 0.0396(15) Uani 1 1 d . . . . .
O14 O 0.8689(2) 0.21191(16) 0.9078(3) 0.0399(15) Uani 1 1 d . . . . .
O15 O 1.0281(2) 0.30685(15) 0.9391(3) 0.0406(15) Uani 1 1 d . . . . .
O16 O 1.0362(2) 0.24323(16) 0.8315(3) 0.0396(15) Uani 1 1 d . . . . .
C51 C 0.6467(3) 0.1512(2) 0.4898(5) 0.033(2) Uani 1 1 d . . . . .
C52 C 0.6981(4) 0.1322(2) 0.4683(5) 0.043(2) Uani 1 1 d . . . . .
H52 H 0.720778 0.116648 0.503194 0.052 Uiso 1 1 calc R U . . .
C53 C 0.7104(6) 0.1398(3) 0.3874(6) 0.070(4) Uani 1 1 d . . . . .
H53 H 0.742533 0.130599 0.359007 0.084 Uiso 1 1 calc R U . . .
C54 C 0.6677(5) 0.1629(3) 0.3576(6) 0.061(3) Uani 1 1 d . . . . .
H54 H 0.66472 0.171912 0.304158 0.073 Uiso 1 1 calc R U . . .
C55 C 0.6288(4) 0.1711(3) 0.4190(6) 0.051(3) Uani 1 1 d . . . . .
H55 H 0.596062 0.187273 0.413986 0.061 Uiso 1 1 calc R U . . .
C56 C 0.6025(7) 0.0917(4) 0.6073(7) 0.127(6) Uani 1 1 d . . . . .
H56A H 0.588385 0.076985 0.560981 0.191 Uiso 1 1 calc R U . . .
H56B H 0.576687 0.087893 0.652266 0.191 Uiso 1 1 calc R U . . .
H56C H 0.639935 0.081751 0.621636 0.191 Uiso 1 1 calc R U . . .
C57 C 0.5342(5) 0.1613(6) 0.5615(9) 0.177(8) Uani 1 1 d . . . . .
H57A H 0.525357 0.155456 0.505743 0.265 Uiso 1 1 calc R U . . .
H57B H 0.530405 0.190142 0.571182 0.265 Uiso 1 1 calc R U . . .
H57C H 0.508151 0.146631 0.59617 0.265 Uiso 1 1 calc R U . . .
C58 C 0.6333(6) 0.1738(5) 0.6672(6) 0.130(6) Uani 1 1 d . . . . .
H58A H 0.671063 0.164211 0.681131 0.195 Uiso 1 1 calc R U . . .
H58B H 0.608029 0.170162 0.712776 0.195 Uiso 1 1 calc R U . . .
H58C H 0.635118 0.202309 0.653308 0.195 Uiso 1 1 calc R U . . .
C61 C 0.8061(4) 0.2484(3) 0.2517(5) 0.050(2) Uani 1 1 d . U . . .
C62 C 0.8077(5) 0.2885(3) 0.2662(5) 0.051(2) Uani 1 1 d . U . . .
C63 C 0.8526(6) 0.2965(3) 0.3107(6) 0.070(3) Uani 1 1 d . U . . .
C64 C 0.8817(4) 0.2608(4) 0.3264(6) 0.066(3) Uani 1 1 d . U . . .
C65 C 0.8529(5) 0.2303(3) 0.2878(6) 0.057(3) Uani 1 1 d . U . . .
C66 C 0.7622(5) 0.2243(5) 0.2039(6) 0.124(6) Uani 1 1 d . U . . .
H66A H 0.7249 0.236426 0.210704 0.185 Uiso 1 1 calc R U . . .
H66B H 0.761311 0.196533 0.223169 0.185 Uiso 1 1 calc R U . . .
H66C H 0.772381 0.224501 0.147357 0.185 Uiso 1 1 calc R U . . .
C67 C 0.7630(6) 0.3174(4) 0.2376(7) 0.138(6) Uani 1 1 d . U . . .
H67A H 0.73103 0.317028 0.274613 0.207 Uiso 1 1 calc R U . . .
H67B H 0.750144 0.30943 0.184513 0.207 Uiso 1 1 calc R U . . .
H67C H 0.778702 0.344574 0.235293 0.207 Uiso 1 1 calc R U . . .
C68 C 0.8711(7) 0.3370(4) 0.3418(8) 0.159(8) Uani 1 1 d . U . . .
H68A H 0.882119 0.354158 0.297091 0.239 Uiso 1 1 calc R U . . .
H68B H 0.903258 0.333559 0.377779 0.239 Uiso 1 1 calc R U . . .
H68C H 0.839897 0.349563 0.370792 0.239 Uiso 1 1 calc R U . . .
C69 C 0.9355(5) 0.2551(7) 0.3750(7) 0.198(9) Uani 1 1 d . U . . .
H69A H 0.94619 0.226716 0.3746 0.296 Uiso 1 1 calc R U . . .
H69B H 0.928974 0.263817 0.429901 0.296 Uiso 1 1 calc R U . . .
H69C H 0.965915 0.271106 0.351538 0.296 Uiso 1 1 calc R U . . .
C70 C 0.8682(7) 0.1868(4) 0.2891(9) 0.174(9) Uani 1 1 d . U . . .
H70A H 0.898541 0.181869 0.250772 0.261 Uiso 1 1 calc R U . . .
H70B H 0.835186 0.170745 0.27469 0.261 Uiso 1 1 calc R U . . .
H70C H 0.880881 0.179418 0.34258 0.261 Uiso 1 1 calc R U . . .
C71 C 0.8108(4) 0.2252(3) 0.6949(5) 0.056(2) Uani 1 1 d . U . . .
C72 C 0.8310(4) 0.1920(3) 0.6529(6) 0.051(2) Uani 1 1 d . U . . .
C73 C 0.8791(4) 0.2039(3) 0.6114(6) 0.051(2) Uani 1 1 d . U . . .
C74 C 0.8870(4) 0.2451(3) 0.6252(6) 0.053(2) Uani 1 1 d . U . . .
C75 C 0.8460(5) 0.2575(3) 0.6764(6) 0.056(3) Uani 1 1 d . U . . .
C76 C 0.7614(5) 0.2264(4) 0.7479(6) 0.105(4) Uani 1 1 d . U . . .
H76A H 0.772033 0.23859 0.798821 0.157 Uiso 1 1 calc R U . . .
H76B H 0.747637 0.19912 0.757031 0.157 Uiso 1 1 calc R U . . .
H76C H 0.731559 0.242458 0.723026 0.157 Uiso 1 1 calc R U . . .
C77 C 0.8065(5) 0.1495(3) 0.6529(7) 0.101(5) Uani 1 1 d . U . . .
H77A H 0.837228 0.129922 0.654818 0.152 Uiso 1 1 calc R U . . .
H77B H 0.784317 0.145372 0.604381 0.152 Uiso 1 1 calc R U . . .
H77C H 0.782187 0.146017 0.699588 0.152 Uiso 1 1 calc R U . . .
C78 C 0.9155(5) 0.1770(3) 0.5623(7) 0.087(4) Uani 1 1 d . U . . .
H78A H 0.92723 0.191197 0.513903 0.13 Uiso 1 1 calc R U . . .
H78B H 0.894331 0.152923 0.54767 0.13 Uiso 1 1 calc R U . . .
H78C H 0.948931 0.169373 0.593008 0.13 Uiso 1 1 calc R U . . .
C79 C 0.9347(4) 0.2716(3) 0.5945(6) 0.086(4) Uani 1 1 d . U . . .
H79A H 0.963079 0.254931 0.568033 0.13 Uiso 1 1 calc R U . . .
H79B H 0.952124 0.285828 0.639259 0.13 Uiso 1 1 calc R U . . .
H79C H 0.919632 0.291155 0.556464 0.13 Uiso 1 1 calc R U . . .
C80 C 0.8399(6) 0.2996(3) 0.7129(7) 0.109(5) Uani 1 1 d . U . . .
H80A H 0.802707 0.302146 0.737803 0.163 Uiso 1 1 calc R U . . .
H80B H 0.843841 0.319852 0.671014 0.163 Uiso 1 1 calc R U . . .
H80C H 0.869203 0.303624 0.753188 0.163 Uiso 1 1 calc R U . . .
C81 C 0.6898(9) 0.3528(5) 0.4856(14) 0.031(9) Uiso 0.492(13) 1 d . . P A 1
C82 C 0.6839(9) 0.3440(7) 0.5629(11) 0.038(6) Uiso 0.492(13) 1 d . . P A 1
C83 C 0.6368(8) 0.3157(5) 0.5679(11) 0.028(4) Uiso 0.492(13) 1 d . . P A 1
C84 C 0.6195(6) 0.3113(4) 0.4900(10) 0.024(4) Uiso 0.492(13) 1 d . . P A 1
C85 C 0.6499(7) 0.3342(5) 0.4354(11) 0.024(4) Uiso 0.492(13) 1 d . . P A 1
C86 C 0.7323(8) 0.3826(5) 0.4488(11) 0.049(5) Uiso 0.492(13) 1 d . . P A 1
H86A H 0.72526 0.409564 0.469938 0.074 Uiso 0.492(13) 1 calc R U P A 1
H86B H 0.727746 0.382935 0.390768 0.074 Uiso 0.492(13) 1 calc R U P A 1
H86C H 0.770692 0.374329 0.462184 0.074 Uiso 0.492(13) 1 calc R U P A 1
C87 C 0.7182(11) 0.3640(7) 0.6267(14) 0.092(8) Uiso 0.492(13) 1 d . . P A 1
H87A H 0.758345 0.359063 0.616946 0.137 Uiso 0.492(13) 1 calc R U P A 1
H87B H 0.707726 0.353162 0.678761 0.137 Uiso 0.492(13) 1 calc R U P A 1
H87C H 0.711068 0.392977 0.625801 0.137 Uiso 0.492(13) 1 calc R U P A 1
C88 C 0.6194(11) 0.2997(7) 0.6483(14) 0.085(8) Uiso 0.492(13) 1 d . . P A 1
H88A H 0.594758 0.276356 0.640972 0.128 Uiso 0.492(13) 1 calc R U P A 1
H88B H 0.599079 0.32053 0.677669 0.128 Uiso 0.492(13) 1 calc R U P A 1
H88C H 0.652938 0.291673 0.678268 0.128 Uiso 0.492(13) 1 calc R U P A 1
C89 C 0.5692(8) 0.2832(6) 0.4705(12) 0.061(7) Uiso 0.492(13) 1 d . . P A 1
H89A H 0.562089 0.265451 0.515845 0.092 Uiso 0.492(13) 1 calc R U P A 1
H89B H 0.578167 0.267149 0.423392 0.092 Uiso 0.492(13) 1 calc R U P A 1
H89C H 0.53551 0.299409 0.459993 0.092 Uiso 0.492(13) 1 calc R U P A 1
C90 C 0.6395(8) 0.3338(6) 0.3477(11) 0.049(6) Uiso 0.492(13) 1 d . . P A 1
H90A H 0.634709 0.306122 0.329562 0.073 Uiso 0.492(13) 1 calc R U P A 1
H90B H 0.671621 0.345995 0.320157 0.073 Uiso 0.492(13) 1 calc R U P A 1
H90C H 0.605282 0.349176 0.335882 0.073 Uiso 0.492(13) 1 calc R U P A 1
C81' C 0.6363(4) 0.3293(2) 0.4603(4) 0.024(5) Uiso 0.508(13) 1 d G . P A 2
C82' C 0.6211(3) 0.3109(2) 0.5335(5) 0.031(5) Uiso 0.508(13) 1 d G . P A 2
C83' C 0.6577(3) 0.3257(2) 0.5935(4) 0.018(4) Uiso 0.508(13) 1 d G . P A 2
C84' C 0.6956(3) 0.3532(2) 0.5574(4) 0.025(7) Uiso 0.508(13) 1 d G . P A 2
C85' C 0.6823(3) 0.3554(2) 0.4751(4) 0.022(10) Uiso 0.508(13) 1 d G . P A 2
C86' C 0.6084(5) 0.3222(4) 0.3808(6) 0.067(7) Uiso 0.508(13) 1 d G . P A 2
H86D H 0.595089 0.347776 0.35921 0.1 Uiso 0.508(13) 1 calc R U P A 2
H86E H 0.576453 0.303935 0.3876 0.1 Uiso 0.508(13) 1 calc R U P A 2
H86F H 0.635709 0.310261 0.343945 0.1 Uiso 0.508(13) 1 calc R U P A 2
C87' C 0.5742(4) 0.2809(3) 0.5455(8) 0.071(7) Uiso 0.508(13) 1 d G . P A 2
H87D H 0.584616 0.255399 0.520587 0.106 Uiso 0.508(13) 1 calc R U P A 2
H87E H 0.539578 0.291104 0.520963 0.106 Uiso 0.508(13) 1 calc R U P A 2
H87F H 0.568012 0.276813 0.602546 0.106 Uiso 0.508(13) 1 calc R U P A 2
C88' C 0.6566(6) 0.3143(3) 0.6805(4) 0.053(6) Uiso 0.508(13) 1 d G . P A 2
H88D H 0.627403 0.329797 0.707882 0.079 Uiso 0.508(13) 1 calc R U P A 2
H88E H 0.693349 0.319988 0.704468 0.079 Uiso 0.508(13) 1 calc R U P A 2
H88F H 0.648303 0.2856 0.685438 0.079 Uiso 0.508(13) 1 calc R U P A 2
C89' C 0.7417(4) 0.3761(3) 0.5992(6) 0.041(5) Uiso 0.508(13) 1 d G . P A 2
H89D H 0.746663 0.365501 0.653165 0.062 Uiso 0.508(13) 1 calc R U P A 2
H89E H 0.731522 0.404576 0.602181 0.062 Uiso 0.508(13) 1 calc R U P A 2
H89F H 0.777017 0.373226 0.569498 0.062 Uiso 0.508(13) 1 calc R U P A 2
C90' C 0.7120(5) 0.3810(3) 0.4140(5) 0.049(5) Uiso 0.508(13) 1 d G . P A 2
H90D H 0.69398 0.377435 0.36203 0.074 Uiso 0.508(13) 1 calc R U P A 2
H90E H 0.751628 0.373025 0.410632 0.074 Uiso 0.508(13) 1 calc R U P A 2
H90F H 0.709593 0.409274 0.429802 0.074 Uiso 0.508(13) 1 calc R U P A 2
N7 N 0.7133(2) 0.25408(17) 0.4009(3) 0.0283(16) Uani 1 1 d . . . . .
N5 N 0.7943(2) 0.28663(16) 0.4905(3) 0.0224(14) Uani 1 1 d . . . . .
N6 N 0.7177(3) 0.23472(18) 0.5552(3) 0.0307(16) Uani 1 1 d . . . . .
N8 N 0.7968(3) 0.20718(17) 0.4568(4) 0.0325(16) Uani 1 1 d . . . . .
Si5 Si 0.60690(11) 0.14560(7) 0.58311(14) 0.0440(7) Uani 1 1 d . . . . .
Ti5 Ti 0.71608(6) 0.20433(4) 0.45859(8) 0.0293(4) Uani 1 1 d . . . . .
Ti6 Ti 0.79429(6) 0.25587(4) 0.39380(8) 0.0260(4) Uani 1 1 d . . . . .
Ti7 Ti 0.79908(6) 0.23752(4) 0.55414(8) 0.0307(4) Uani 1 1 d . . . . .
Ti8 Ti 0.71331(6) 0.28508(4) 0.49670(8) 0.0272(3) Uani 1 1 d . . . . .
C21A C 0.8561(4) 0.4632(3) 0.5642(6) 0.062(3) Uani 1 1 d . . . . .
H21A H 0.865542 0.452433 0.617474 0.074 Uiso 1 1 calc R U . . .
H21B H 0.818287 0.452972 0.549789 0.074 Uiso 1 1 calc R U . . .
C22A C 0.8533(4) 0.5089(3) 0.5695(6) 0.050(2) Uani 1 1 d . . . . .
H22A H 0.844856 0.520303 0.516411 0.059 Uiso 1 1 calc R U . . .
H22B H 0.823039 0.516999 0.606606 0.059 Uiso 1 1 calc R U . . .
C22C C 0.9024(4) 0.5632(3) 0.6208(6) 0.049(3) Uani 1 1 d . . . . .
H22C H 0.875177 0.565816 0.665148 0.059 Uiso 1 1 calc R U . . .
H22D H 0.888796 0.579986 0.576106 0.059 Uiso 1 1 calc R U . . .
C23A C 0.9134(4) 0.4066(3) 0.5294(6) 0.056(3) Uani 1 1 d . . . . .
H23A H 0.879229 0.390568 0.540956 0.067 Uiso 1 1 calc R U . . .
H23B H 0.93242 0.394296 0.483045 0.067 Uiso 1 1 calc R U . . .
C23B C 0.9515(4) 0.4047(3) 0.5989(6) 0.052(3) Uani 1 1 d . . . . .
H23C H 0.9336 0.418189 0.644916 0.063 Uiso 1 1 calc R U . . .
H23D H 0.958132 0.376323 0.613492 0.063 Uiso 1 1 calc R U . . .
C23C C 1.0425(4) 0.4222(3) 0.6468(5) 0.047(3) Uani 1 1 d . . . . .
H23E H 1.046019 0.394368 0.666595 0.056 Uiso 1 1 calc R U . . .
H23F H 1.028419 0.439142 0.690886 0.056 Uiso 1 1 calc R U . . .
C25A C 0.8732(4) 0.4480(3) 0.4261(5) 0.051(3) Uani 1 1 d . . . . .
H25A H 0.846694 0.425236 0.421033 0.062 Uiso 1 1 calc R U . . .
H25B H 0.851345 0.472946 0.418175 0.062 Uiso 1 1 calc R U . . .
C25B C 0.9151(4) 0.4449(3) 0.3616(6) 0.060(3) Uani 1 1 d . . . . .
H25C H 0.93892 0.420957 0.369953 0.072 Uiso 1 1 calc R U . . .
H25D H 0.895609 0.442074 0.309839 0.072 Uiso 1 1 calc R U . . .
C25C C 0.9835(4) 0.4816(2) 0.2926(5) 0.054(3) Uani 1 1 d D . . . .
H25E H 0.95968 0.480667 0.244288 0.065 Uiso 1 1 calc R U . . .
H25F H 1.009112 0.4582 0.291593 0.065 Uiso 1 1 calc R U . . .
K2 K 1 0.5 0.50847(14) 0.0331(6) Uani 1 2 d S T P . .
N22 N 0.8960(3) 0.4481(2) 0.5081(4) 0.0459(19) Uani 1 1 d . . . . .
O22 O 0.9050(3) 0.52320(18) 0.5965(3) 0.0482(16) Uani 1 1 d . . . . .
O23 O 1.0035(3) 0.42336(16) 0.5820(3) 0.0484(15) Uani 1 1 d . . . . .
O25 O 0.9492(2) 0.47984(16) 0.3608(3) 0.0409(15) Uani 1 1 d . . . . .
C101 C 0.6593(4) 0.2661(4) 0.9657(9) 0.078(4) Uani 1 1 d . . . . .
H101 H 0.648683 0.238754 0.960375 0.093 Uiso 1 1 calc R U . . .
C102 C 0.6556(4) 0.2845(4) 1.0388(7) 0.068(3) Uani 1 1 d . . . . .
H102 H 0.642521 0.27001 1.083829 0.082 Uiso 1 1 calc R U . . .
C103 C 0.6713(4) 0.3244(3) 1.0463(6) 0.057(3) Uani 1 1 d . . . . .
H103 H 0.66956 0.337151 1.096866 0.068 Uiso 1 1 calc R U . . .
C104 C 0.6890(4) 0.3453(3) 0.9817(7) 0.068(3) Uani 1 1 d . . . . .
H104 H 0.698499 0.372867 0.986915 0.082 Uiso 1 1 calc R U . . .
C105 C 0.6933(4) 0.3266(4) 0.9072(7) 0.077(3) Uani 1 1 d . . . . .
H105 H 0.706413 0.3408 0.861838 0.092 Uiso 1 1 calc R U . . .
C106 C 0.6777(4) 0.2864(4) 0.9021(8) 0.076(4) Uani 1 1 d . . . . .
H106 H 0.680146 0.273032 0.852193 0.092 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C11 C15 1.410(11) . ?
C11 C12 1.411(11) . ?
C11 Si1 1.865(8) . ?
C11 Ti1 2.435(7) . ?
C12 C13 1.392(11) . ?
C12 Ti1 2.422(7) . ?
C12 H12 0.95 . ?
C13 C14 1.398(12) . ?
C13 Ti1 2.454(8) . ?
C13 H13 0.95 . ?
C14 C15 1.400(12) . ?
C14 Ti1 2.463(8) . ?
C14 H14 0.95 . ?
C15 Ti1 2.444(8) . ?
C15 H15 0.95 . ?
C16 Si1 1.848(8) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 Si1 1.862(8) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 Si1 1.853(9) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C21 C25 1.388(11) . ?
C21 C22 1.388(11) . ?
C21 C26 1.527(12) . ?
C21 Ti2 2.410(8) . ?
C22 C23 1.400(11) . ?
C22 C27 1.529(11) . ?
C22 Ti2 2.441(8) . ?
C23 C24 1.405(11) . ?
C23 C28 1.504(11) . ?
C23 Ti2 2.412(7) . ?
C24 C25 1.375(11) . ?
C24 C29 1.511(12) . ?
C24 Ti2 2.384(8) . ?
C25 C30 1.516(11) . ?
C25 Ti2 2.418(7) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.394(12) . ?
C31 C35 1.405(13) . ?
C31 C36 1.521(12) . ?
C31 Ti3 2.401(8) . ?
C32 C33 1.428(12) . ?
C32 C37 1.524(13) . ?
C32 Ti3 2.433(8) . ?
C33 C34 1.400(12) . ?
C33 C38 1.489(11) . ?
C33 Ti3 2.423(8) . ?
C34 C35 1.398(12) . ?
C34 C39 1.505(13) . ?
C34 Ti3 2.421(8) . ?
C35 C40 1.508(12) . ?
C35 Ti3 2.420(8) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.406(10) . ?
C41 C45 1.412(11) . ?
C41 C46 1.517(11) . ?
C41 Ti4 2.416(7) . ?
C42 C43 1.401(11) . ?
C42 C47 1.491(11) . ?
C42 Ti4 2.426(8) . ?
C43 C44 1.431(11) . ?
C43 C48 1.505(10) . ?
C43 Ti4 2.421(7) . ?
C44 C45 1.412(10) . ?
C44 C49 1.497(11) . ?
C44 Ti4 2.456(7) . ?
C45 C50 1.516(11) . ?
C45 Ti4 2.444(7) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
N1 Ti2 1.910(6) . ?
N1 Ti4 1.943(6) . ?
N1 Ti3 1.962(6) . ?
N2 Ti1 1.926(5) . ?
N2 Ti3 1.932(6) . ?
N2 Ti4 1.966(6) . ?
N3 Ti4 1.904(5) . ?
N3 Ti2 1.929(6) . ?
N3 Ti1 1.939(6) . ?
N4 Ti3 1.937(5) . ?
N4 Ti1 1.945(6) . ?
N4 Ti2 1.953(6) . ?
Ti1 Ti2 2.7517(18) . ?
Ti1 Ti4 2.7635(17) . ?
Ti1 Ti3 2.7853(18) . ?
Ti2 Ti3 2.7643(18) . ?
Ti2 Ti4 2.7809(18) . ?
Ti3 Ti4 2.7577(19) . ?
C11A N11 1.461(10) . ?
C11A C11B 1.510(12) . ?
C11A H11A 0.99 . ?
C11A H11B 0.99 . ?
C11B O11 1.409(9) . ?
C11B H11C 0.99 . ?
C11B H11D 0.99 . ?
C11C O11 1.418(9) . ?
C11C C12C 1.484(11) . ?
C11C H11E 0.99 . ?
C11C H11F 0.99 . ?
C12A N12 1.475(9) . ?
C12A C12B 1.487(11) . ?
C12A H12A 0.99 . ?
C12A H12B 0.99 . ?
C12B O12 1.424(9) . ?
C12B H12C 0.99 . ?
C12B H12D 0.99 . ?
C12C O12 1.421(9) . ?
C12C H12E 0.99 . ?
C12C H12F 0.99 . ?
C13A N11 1.485(10) . ?
C13A C13B 1.492(12) . ?
C13A H13A 0.99 . ?
C13A H13B 0.99 . ?
C13B O13 1.425(9) . ?
C13B H13C 0.99 . ?
C13B H13D 0.99 . ?
C13C O13 1.410(9) . ?
C13C C14C 1.500(11) . ?
C13C H13E 0.99 . ?
C13C H13F 0.99 . ?
C14A N12 1.467(10) . ?
C14A C14B 1.479(11) . ?
C14A H14A 0.99 . ?
C14A H14B 0.99 . ?
C14B O14 1.410(9) . ?
C14B H14C 0.99 . ?
C14B H14D 0.99 . ?
C14C O14 1.424(9) . ?
C14C H14E 0.99 . ?
C14C H14F 0.99 . ?
C15A N11 1.463(10) . ?
C15A C15B 1.514(12) . ?
C15A H15A 0.99 . ?
C15A H15B 0.99 . ?
C15B O15 1.421(9) . ?
C15B H15C 0.99 . ?
C15B H15D 0.99 . ?
C15C O15 1.430(9) . ?
C15C C16C 1.488(12) . ?
C15C H15E 0.99 . ?
C15C H15F 0.99 . ?
C16A N12 1.449(10) . ?
C16A C16B 1.522(11) . ?
C16A H16D 0.99 . ?
C16A H16E 0.99 . ?
C16B O16 1.404(10) . ?
C16B H16F 0.99 . ?
C16B H16G 0.99 . ?
C16C O16 1.436(9) . ?
C16C H16H 0.99 . ?
C16C H16I 0.99 . ?
K1 O15 2.785(5) . ?
K1 O11 2.798(5) . ?
K1 O13 2.812(5) . ?
K1 O12 2.845(5) . ?
K1 O14 2.848(6) . ?
K1 O16 2.855(5) . ?
K1 N11 3.004(7) . ?
K1 N12 3.030(6) . ?
C51 C52 1.420(11) . ?
C51 C55 1.428(11) . ?
C51 Si5 1.840(8) . ?
C51 Ti5 2.476(7) . ?
C52 C53 1.413(12) . ?
C52 Ti5 2.449(8) . ?
C52 H52 0.95 . ?
C53 C54 1.368(14) . ?
C53 Ti5 2.465(9) . ?
C53 H53 0.95 . ?
C54 C55 1.411(13) . ?
C54 Ti5 2.471(9) . ?
C54 H54 0.95 . ?
C55 Ti5 2.442(8) . ?
C55 H55 0.95 . ?
C56 Si5 1.845(12) . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 Si5 1.839(13) . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 Si5 1.809(11) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C61 C62 1.363(12) . ?
C61 C65 1.401(13) . ?
C61 C66 1.542(13) . ?
C61 Ti6 2.416(8) . ?
C62 C63 1.329(14) . ?
C62 C67 1.513(15) . ?
C62 Ti6 2.425(8) . ?
C63 C64 1.400(15) . ?
C63 C68 1.513(14) . ?
C63 Ti6 2.388(9) . ?
C64 C65 1.386(14) . ?
C64 C69 1.529(14) . ?
C64 Ti6 2.369(9) . ?
C65 C70 1.495(13) . ?
C65 Ti6 2.415(9) . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 C75 1.397(13) . ?
C71 C72 1.398(13) . ?
C71 C76 1.473(14) . ?
C71 Ti7 2.416(9) . ?
C72 C73 1.396(13) . ?
C72 C77 1.532(12) . ?
C72 Ti7 2.373(8) . ?
C73 C74 1.406(13) . ?
C73 C78 1.494(13) . ?
C73 Ti7 2.407(9) . ?
C74 C75 1.363(13) . ?
C74 C79 1.528(13) . ?
C74 Ti7 2.417(9) . ?
C75 C80 1.541(13) . ?
C75 Ti7 2.428(9) . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C81 C82 1.34(3) . ?
C81 C85 1.41(2) . ?
C81 C86 1.55(2) . ?
C81 Ti8 2.34(2) . ?
C82 C83 1.46(3) . ?
C82 C87 1.50(3) . ?
C82 Ti8 2.363(18) . ?
C83 C84 1.38(3) . ?
C83 C88 1.51(3) . ?
C83 Ti8 2.403(16) . ?
C84 C85 1.39(2) . ?
C84 C89 1.55(2) . ?
C84 Ti8 2.396(15) . ?
C85 C90 1.49(2) . ?
C85 Ti8 2.451(15) . ?
C86 H86A 0.98 . ?
C86 H86B 0.98 . ?
C86 H86C 0.98 . ?
C87 H87A 0.98 . ?
C87 H87B 0.98 . ?
C87 H87C 0.98 . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 0.98 . ?
C89 H89A 0.98 . ?
C89 H89B 0.98 . ?
C89 H89C 0.98 . ?
C90 H90A 0.98 . ?
C90 H90B 0.98 . ?
C90 H90C 0.98 . ?
C81' C82' 1.42 . ?
C81' C85' 1.42 . ?
C81' C86' 1.5095 . ?
C81' Ti8 2.426(8) . ?
C82' C83' 1.42 . ?
C82' C87' 1.5095 . ?
C82' Ti8 2.433(8) . ?
C83' C84' 1.42 . ?
C83' C88' 1.5095 . ?
C83' Ti8 2.496(7) . ?
C84' C85' 1.42 . ?
C84' C89' 1.5095 . ?
C84' Ti8 2.527(7) . ?
C85' C90' 1.5095 . ?
C85' Ti8 2.485(8) . ?
C86' H86D 0.98 . ?
C86' H86E 0.98 . ?
C86' H86F 0.98 . ?
C87' H87D 0.98 . ?
C87' H87E 0.98 . ?
C87' H87F 0.98 . ?
C88' H88D 0.98 . ?
C88' H88E 0.98 . ?
C88' H88F 0.98 . ?
C89' H89D 0.98 . ?
C89' H89E 0.98 . ?
C89' H89F 0.98 . ?
C90' H90D 0.98 . ?
C90' H90E 0.98 . ?
C90' H90F 0.98 . ?
N7 Ti8 1.913(6) . ?
N7 Ti5 1.923(6) . ?
N7 Ti6 1.928(6) . ?
N5 Ti6 1.922(6) . ?
N5 Ti8 1.927(6) . ?
N5 Ti7 1.959(5) . ?
N6 Ti5 1.913(6) . ?
N6 Ti7 1.935(6) . ?
N6 Ti8 1.948(6) . ?
N8 Ti5 1.919(6) . ?
N8 Ti7 1.923(6) . ?
N8 Ti6 1.940(6) . ?
Ti5 Ti6 2.7544(18) . ?
Ti5 Ti8 2.7689(18) . ?
Ti5 Ti7 2.772(2) . ?
Ti6 Ti8 2.7627(19) . ?
Ti6 Ti7 2.7645(19) . ?
Ti7 Ti8 2.7557(19) . ?
C21A N22 1.428(11) . ?
C21A C22A 1.528(12) . ?
C21A H21A 0.99 . ?
C21A H21B 0.99 . ?
C22A O22 1.392(10) . ?
C22A H22A 0.99 . ?
C22A H22B 0.99 . ?
C22C O22 1.398(10) . ?
C22C C23C 1.461(12) 2_765 ?
C22C H22C 0.99 . ?
C22C H22D 0.99 . ?
C23A C23B 1.480(12) . ?
C23A N22 1.488(10) . ?
C23A H23A 0.99 . ?
C23A H23B 0.99 . ?
C23B O23 1.411(10) . ?
C23B H23C 0.99 . ?
C23B H23D 0.99 . ?
C23C O23 1.430(9) . ?
C23C H23E 0.99 . ?
C23C H23F 0.99 . ?
C25A C25B 1.472(12) . ?
C25A N22 1.480(10) . ?
C25A H25A 0.99 . ?
C25A H25B 0.99 . ?
C25B O25 1.418(10) . ?
C25B H25C 0.99 . ?
C25B H25D 0.99 . ?
C25C O25 1.408(9) . ?
C25C C25C 1.453(14) 2_765 ?
C25C H25E 0.99 . ?
C25C H25F 0.99 . ?
K2 O22 2.806(6) 2_765 ?
K2 O22 2.806(6) . ?
K2 O25 2.838(6) 2_765 ?
K2 O25 2.838(6) . ?
K2 O23 2.840(5) . ?
K2 O23 2.840(5) 2_765 ?
K2 N22 3.015(7) 2_765 ?
K2 N22 3.015(7) . ?
C101 C106 1.338(15) . ?
C101 C102 1.376(14) . ?
C101 H101 0.95 . ?
C102 C103 1.387(13) . ?
C102 H102 0.95 . ?
C103 C104 1.357(13) . ?
C103 H103 0.95 . ?
C104 C105 1.402(14) . ?
C104 H104 0.95 . ?
C105 C106 1.395(15) . ?
C105 H105 0.95 . ?
C106 H106 0.95 . ?

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
C15 C11 C12 105.3(7) . . ?
C15 C11 Si1 129.5(7) . . ?
C12 C11 Si1 124.8(6) . . ?
C15 C11 Ti1 73.5(4) . . ?
C12 C11 Ti1 72.6(4) . . ?
Si1 C11 Ti1 124.4(4) . . ?
C13 C12 C11 110.2(8) . . ?
C13 C12 Ti1 74.7(5) . . ?
C11 C12 Ti1 73.6(4) . . ?
C13 C12 H12 124.9 . . ?
C11 C12 H12 124.9 . . ?
Ti1 C12 H12 118.5 . . ?
C12 C13 C14 107.2(9) . . ?
C12 C13 Ti1 72.1(5) . . ?
C14 C13 Ti1 73.9(5) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
Ti1 C13 H13 119.5 . . ?
C13 C14 C15 108.1(8) . . ?
C13 C14 Ti1 73.1(5) . . ?
C15 C14 Ti1 72.6(5) . . ?
C13 C14 H14 126 . . ?
C15 C14 H14 126 . . ?
Ti1 C14 H14 120.1 . . ?
C14 C15 C11 109.3(8) . . ?
C14 C15 Ti1 74.2(5) . . ?
C11 C15 Ti1 72.9(4) . . ?
C14 C15 H15 125.4 . . ?
C11 C15 H15 125.4 . . ?
Ti1 C15 H15 119.3 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C21 C22 108.0(8) . . ?
C25 C21 C26 124.6(9) . . ?
C22 C21 C26 127.4(9) . . ?
C25 C21 Ti2 73.6(5) . . ?
C22 C21 Ti2 74.6(5) . . ?
C26 C21 Ti2 119.3(6) . . ?
C21 C22 C23 107.7(7) . . ?
C21 C22 C27 126.4(9) . . ?
C23 C22 C27 125.9(9) . . ?
C21 C22 Ti2 72.1(4) . . ?
C23 C22 Ti2 72.1(4) . . ?
C27 C22 Ti2 120.4(6) . . ?
C22 C23 C24 107.6(7) . . ?
C22 C23 C28 124.5(9) . . ?
C24 C23 C28 127.7(9) . . ?
C22 C23 Ti2 74.3(4) . . ?
C24 C23 Ti2 71.9(4) . . ?
C28 C23 Ti2 123.4(5) . . ?
C25 C24 C23 107.6(7) . . ?
C25 C24 C29 129.5(9) . . ?
C23 C24 C29 122.8(9) . . ?
C25 C24 Ti2 74.7(5) . . ?
C23 C24 Ti2 74.1(4) . . ?
C29 C24 Ti2 120.0(6) . . ?
C24 C25 C21 108.9(8) . . ?
C24 C25 C30 126.6(9) . . ?
C21 C25 C30 124.2(9) . . ?
C24 C25 Ti2 72.0(4) . . ?
C21 C25 Ti2 72.9(5) . . ?
C30 C25 Ti2 116.9(5) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 109.1(8) . . ?
C32 C31 C36 124.4(10) . . ?
C35 C31 C36 126.5(10) . . ?
C32 C31 Ti3 74.5(5) . . ?
C35 C31 Ti3 73.8(5) . . ?
C36 C31 Ti3 120.2(6) . . ?
C31 C32 C33 107.2(9) . . ?
C31 C32 C37 127.7(9) . . ?
C33 C32 C37 125.1(9) . . ?
C31 C32 Ti3 72.0(5) . . ?
C33 C32 Ti3 72.5(5) . . ?
C37 C32 Ti3 118.9(6) . . ?
C34 C33 C32 107.5(8) . . ?
C34 C33 C38 124.8(9) . . ?
C32 C33 C38 127.8(9) . . ?
C34 C33 Ti3 73.1(5) . . ?
C32 C33 Ti3 73.3(5) . . ?
C38 C33 Ti3 119.9(5) . . ?
C35 C34 C33 108.8(9) . . ?
C35 C34 C39 126.5(9) . . ?
C33 C34 C39 124.7(9) . . ?
C35 C34 Ti3 73.2(5) . . ?
C33 C34 Ti3 73.3(5) . . ?
C39 C34 Ti3 120.5(6) . . ?
C34 C35 C31 107.5(8) . . ?
C34 C35 C40 128.7(11) . . ?
C31 C35 C40 123.8(10) . . ?
C34 C35 Ti3 73.2(5) . . ?
C31 C35 Ti3 72.3(5) . . ?
C40 C35 Ti3 119.0(6) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C45 108.3(7) . . ?
C42 C41 C46 126.9(8) . . ?
C45 C41 C46 124.7(8) . . ?
C42 C41 Ti4 73.5(4) . . ?
C45 C41 Ti4 74.2(4) . . ?
C46 C41 Ti4 121.6(5) . . ?
C43 C42 C41 107.8(7) . . ?
C43 C42 C47 126.4(7) . . ?
C41 C42 C47 125.8(8) . . ?
C43 C42 Ti4 73.0(4) . . ?
C41 C42 Ti4 72.7(4) . . ?
C47 C42 Ti4 120.6(5) . . ?
C42 C43 C44 108.7(7) . . ?
C42 C43 C48 126.6(7) . . ?
C44 C43 C48 124.5(8) . . ?
C42 C43 Ti4 73.4(4) . . ?
C44 C43 Ti4 74.3(4) . . ?
C48 C43 Ti4 122.0(5) . . ?
C45 C44 C43 106.6(7) . . ?
C45 C44 C49 126.6(8) . . ?
C43 C44 C49 126.7(8) . . ?
C45 C44 Ti4 72.8(4) . . ?
C43 C44 Ti4 71.6(4) . . ?
C49 C44 Ti4 119.1(5) . . ?
C44 C45 C41 108.5(7) . . ?
C44 C45 C50 126.7(8) . . ?
C41 C45 C50 124.8(8) . . ?
C44 C45 Ti4 73.7(4) . . ?
C41 C45 Ti4 72.0(4) . . ?
C50 C45 Ti4 121.9(5) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Ti2 N1 Ti4 92.4(2) . . ?
Ti2 N1 Ti3 91.1(2) . . ?
Ti4 N1 Ti3 89.9(2) . . ?
Ti1 N2 Ti3 92.5(2) . . ?
Ti1 N2 Ti4 90.5(2) . . ?
Ti3 N2 Ti4 90.1(2) . . ?
Ti4 N3 Ti2 93.0(2) . . ?
Ti4 N3 Ti1 92.0(2) . . ?
Ti2 N3 Ti1 90.7(2) . . ?
Ti3 N4 Ti1 91.7(2) . . ?
Ti3 N4 Ti2 90.6(2) . . ?
Ti1 N4 Ti2 89.8(2) . . ?
C16 Si1 C18 110.1(4) . . ?
C16 Si1 C17 110.4(4) . . ?
C18 Si1 C17 109.1(4) . . ?
C16 Si1 C11 111.6(4) . . ?
C18 Si1 C11 107.9(4) . . ?
C17 Si1 C11 107.7(4) . . ?
N2 Ti1 N3 88.8(2) . . ?
N2 Ti1 N4 87.9(2) . . ?
N3 Ti1 N4 89.6(2) . . ?
N2 Ti1 C12 124.6(3) . . ?
N3 Ti1 C12 144.6(3) . . ?
N4 Ti1 C12 101.9(3) . . ?
N2 Ti1 C11 104.1(3) . . ?
N3 Ti1 C11 136.1(3) . . ?
N4 Ti1 C11 131.8(3) . . ?
C12 Ti1 C11 33.8(3) . . ?
N2 Ti1 C15 115.4(3) . . ?
N3 Ti1 C15 103.0(3) . . ?
N4 Ti1 C15 153.3(3) . . ?
C12 Ti1 C15 54.9(3) . . ?
C11 Ti1 C15 33.6(3) . . ?
N2 Ti1 C13 157.7(3) . . ?
N3 Ti1 C13 112.5(3) . . ?
N4 Ti1 C13 98.4(3) . . ?
C12 Ti1 C13 33.2(3) . . ?
C11 Ti1 C13 56.1(3) . . ?
C15 Ti1 C13 55.1(3) . . ?
N2 Ti1 C14 147.2(3) . . ?
N3 Ti1 C14 91.2(3) . . ?
N4 Ti1 C14 125.0(3) . . ?
C12 Ti1 C14 54.7(3) . . ?
C11 Ti1 C14 55.8(3) . . ?
C15 Ti1 C14 33.2(3) . . ?
C13 Ti1 C14 33.0(3) . . ?
N2 Ti1 Ti2 89.94(17) . . ?
N3 Ti1 Ti2 44.50(17) . . ?
N4 Ti1 Ti2 45.22(16) . . ?
C12 Ti1 Ti2 134.4(2) . . ?
C11 Ti1 Ti2 165.81(19) . . ?
C15 Ti1 Ti2 140.3(2) . . ?
C13 Ti1 Ti2 109.7(2) . . ?
C14 Ti1 Ti2 112.6(2) . . ?
N2 Ti1 Ti4 45.35(16) . . ?
N3 Ti1 Ti4 43.52(16) . . ?
N4 Ti1 Ti4 89.61(16) . . ?
C12 Ti1 Ti4 165.0(2) . . ?
C11 Ti1 Ti4 131.7(2) . . ?
C15 Ti1 Ti4 115.8(2) . . ?
C13 Ti1 Ti4 155.0(3) . . ?
C14 Ti1 Ti4 125.5(3) . . ?
Ti2 Ti1 Ti4 60.56(5) . . ?
N2 Ti1 Ti3 43.86(17) . . ?
N3 Ti1 Ti3 87.92(17) . . ?
N4 Ti1 Ti3 44.03(16) . . ?
C12 Ti1 Ti3 123.5(2) . . ?
C11 Ti1 Ti3 130.1(2) . . ?
C15 Ti1 Ti3 157.2(2) . . ?
C13 Ti1 Ti3 138.7(3) . . ?
C14 Ti1 Ti3 168.9(2) . . ?
Ti2 Ti1 Ti3 59.90(5) . . ?
Ti4 Ti1 Ti3 59.60(5) . . ?
N1 Ti2 N3 87.4(2) . . ?
N1 Ti2 N4 89.7(2) . . ?
N3 Ti2 N4 89.7(2) . . ?
N1 Ti2 C24 101.8(3) . . ?
N3 Ti2 C24 126.7(3) . . ?
N4 Ti2 C24 141.8(3) . . ?
N1 Ti2 C21 154.6(3) . . ?
N3 Ti2 C21 96.8(3) . . ?
N4 Ti2 C21 115.3(3) . . ?
C24 Ti2 C21 55.9(3) . . ?
N1 Ti2 C23 114.1(3) . . ?
N3 Ti2 C23 151.5(2) . . ?
N4 Ti2 C23 108.2(3) . . ?
C24 Ti2 C23 34.1(3) . . ?
C21 Ti2 C23 55.7(3) . . ?
N1 Ti2 C25 121.3(3) . . ?
N3 Ti2 C25 98.0(3) . . ?
N4 Ti2 C25 148.3(3) . . ?
C24 Ti2 C25 33.3(3) . . ?
C21 Ti2 C25 33.4(3) . . ?
C23 Ti2 C25 55.3(3) . . ?
N1 Ti2 C22 146.8(3) . . ?
N3 Ti2 C22 125.3(3) . . ?
N4 Ti2 C22 95.6(3) . . ?
C24 Ti2 C22 56.0(3) . . ?
C21 Ti2 C22 33.2(3) . . ?
C23 Ti2 C22 33.5(3) . . ?
C25 Ti2 C22 55.0(3) . . ?
N1 Ti2 Ti1 90.19(18) . . ?
N3 Ti2 Ti1 44.79(17) . . ?
N4 Ti2 Ti1 44.98(17) . . ?
C24 Ti2 Ti1 165.4(2) . . ?
C21 Ti2 Ti1 110.4(2) . . ?
C23 Ti2 Ti1 145.6(2) . . ?
C25 Ti2 Ti1 132.5(2) . . ?
C22 Ti2 Ti1 116.4(2) . . ?
N1 Ti2 Ti3 45.20(17) . . ?
N3 Ti2 Ti3 88.71(16) . . ?
N4 Ti2 Ti3 44.48(16) . . ?
C24 Ti2 Ti3 133.9(2) . . ?
C21 Ti2 Ti3 159.2(2) . . ?
C23 Ti2 Ti3 119.68(19) . . ?
C25 Ti2 Ti3 164.9(2) . . ?
C22 Ti2 Ti3 130.4(2) . . ?
Ti1 Ti2 Ti3 60.66(5) . . ?
N1 Ti2 Ti4 44.27(18) . . ?
N3 Ti2 Ti4 43.14(16) . . ?
N4 Ti2 Ti4 88.94(17) . . ?
C24 Ti2 Ti4 124.5(2) . . ?
C21 Ti2 Ti4 134.9(2) . . ?
C23 Ti2 Ti4 153.6(2) . . ?
C25 Ti2 Ti4 117.4(2) . . ?
C22 Ti2 Ti4 167.7(2) . . ?
Ti1 Ti2 Ti4 59.93(4) . . ?
Ti3 Ti2 Ti4 59.64(5) . . ?
N2 Ti3 N4 87.9(2) . . ?
N2 Ti3 N1 90.2(2) . . ?
N4 Ti3 N1 88.6(2) . . ?
N2 Ti3 C31 113.5(3) . . ?
N4 Ti3 C31 153.9(3) . . ?
N1 Ti3 C31 105.1(3) . . ?
N2 Ti3 C35 99.2(3) . . ?
N4 Ti3 C35 132.3(3) . . ?
N1 Ti3 C35 137.9(3) . . ?
C31 Ti3 C35 33.9(3) . . ?
N2 Ti3 C34 116.9(3) . . ?
N4 Ti3 C34 102.0(3) . . ?
N1 Ti3 C34 150.9(3) . . ?
C31 Ti3 C34 55.9(3) . . ?
C35 Ti3 C34 33.6(3) . . ?
N2 Ti3 C33 150.5(3) . . ?
N4 Ti3 C33 97.8(3) . . ?
N1 Ti3 C33 118.7(3) . . ?
C31 Ti3 C33 56.2(3) . . ?
C35 Ti3 C33 56.0(3) . . ?
C34 Ti3 C33 33.6(3) . . ?
N2 Ti3 C32 146.8(3) . . ?
N4 Ti3 C32 124.8(3) . . ?
N1 Ti3 C32 95.6(3) . . ?
C31 Ti3 C32 33.5(3) . . ?
C35 Ti3 C32 56.0(3) . . ?
C34 Ti3 C32 56.0(3) . . ?
C33 Ti3 C32 34.2(3) . . ?
N2 Ti3 Ti4 45.48(17) . . ?
N4 Ti3 Ti4 89.95(17) . . ?
N1 Ti3 Ti4 44.79(17) . . ?
C31 Ti3 Ti4 115.5(2) . . ?
C35 Ti3 Ti4 127.8(2) . . ?
C34 Ti3 Ti4 158.9(2) . . ?
C33 Ti3 Ti4 161.9(2) . . ?
C32 Ti3 Ti4 129.5(2) . . ?
N2 Ti3 Ti2 89.44(16) . . ?
N4 Ti3 Ti2 44.95(16) . . ?
N1 Ti3 Ti2 43.70(16) . . ?
C31 Ti3 Ti2 143.2(3) . . ?
C35 Ti3 Ti2 171.0(2) . . ?
C34 Ti3 Ti2 139.0(2) . . ?
C33 Ti3 Ti2 115.0(2) . . ?
C32 Ti3 Ti2 116.9(2) . . ?
Ti4 Ti3 Ti2 60.48(5) . . ?
N2 Ti3 Ti1 43.68(16) . . ?
N4 Ti3 Ti1 44.27(17) . . ?
N1 Ti3 Ti1 88.15(17) . . ?
C31 Ti3 Ti1 154.7(3) . . ?
C35 Ti3 Ti1 126.1(3) . . ?
C34 Ti3 Ti1 118.4(2) . . ?
C33 Ti3 Ti1 135.3(2) . . ?
C32 Ti3 Ti1 168.5(2) . . ?
Ti4 Ti3 Ti1 59.81(4) . . ?
Ti2 Ti3 Ti1 59.45(5) . . ?
N3 Ti4 N1 87.2(2) . . ?
N3 Ti4 N2 88.6(2) . . ?
N1 Ti4 N2 89.7(2) . . ?
N3 Ti4 C41 114.5(3) . . ?
N1 Ti4 C41 107.0(3) . . ?
N2 Ti4 C41 151.5(3) . . ?
N3 Ti4 C43 107.5(3) . . ?
N1 Ti4 C43 160.8(2) . . ?
N2 Ti4 C43 102.7(3) . . ?
C41 Ti4 C43 56.0(3) . . ?
N3 Ti4 C42 94.5(3) . . ?
N1 Ti4 C42 135.8(3) . . ?
N2 Ti4 C42 134.5(3) . . ?
C41 Ti4 C42 33.8(2) . . ?
C43 Ti4 C42 33.6(3) . . ?
N3 Ti4 C45 147.9(3) . . ?
N1 Ti4 C45 105.2(2) . . ?
N2 Ti4 C45 120.3(3) . . ?
C41 Ti4 C45 33.8(3) . . ?
C43 Ti4 C45 55.9(3) . . ?
C42 Ti4 C45 56.0(3) . . ?
N3 Ti4 C44 141.3(3) . . ?
N1 Ti4 C44 131.2(3) . . ?
N2 Ti4 C44 95.5(2) . . ?
C41 Ti4 C44 56.1(3) . . ?
C43 Ti4 C44 34.1(3) . . ?
C42 Ti4 C44 56.3(3) . . ?
C45 Ti4 C44 33.5(2) . . ?
N3 Ti4 Ti3 89.42(18) . . ?
N1 Ti4 Ti3 45.35(17) . . ?
N2 Ti4 Ti3 44.46(17) . . ?
C41 Ti4 Ti3 144.4(2) . . ?
C43 Ti4 Ti3 143.7(2) . . ?
C42 Ti4 Ti3 176.00(19) . . ?
C45 Ti4 Ti3 120.5(2) . . ?
C44 Ti4 Ti3 119.84(19) . . ?
N3 Ti4 Ti1 44.51(17) . . ?
N1 Ti4 Ti1 89.16(17) . . ?
N2 Ti4 Ti1 44.17(16) . . ?
C41 Ti4 Ti1 154.0(2) . . ?
C43 Ti4 Ti1 109.99(18) . . ?
C42 Ti4 Ti1 121.93(19) . . ?
C45 Ti4 Ti1 159.8(2) . . ?
C44 Ti4 Ti1 126.59(19) . . ?
Ti3 Ti4 Ti1 60.59(5) . . ?
N3 Ti4 Ti2 43.84(17) . . ?
N1 Ti4 Ti2 43.33(17) . . ?
N2 Ti4 Ti2 88.27(16) . . ?
C41 Ti4 Ti2 119.8(2) . . ?
C43 Ti4 Ti2 149.7(2) . . ?
C42 Ti4 Ti2 123.9(2) . . ?
C45 Ti4 Ti2 140.2(2) . . ?
C44 Ti4 Ti2 173.5(2) . . ?
Ti3 Ti4 Ti2 59.88(5) . . ?
Ti1 Ti4 Ti2 59.51(5) . . ?
N11 C11A C11B 113.7(7) . . ?
N11 C11A H11A 108.8 . . ?
C11B C11A H11A 108.8 . . ?
N11 C11A H11B 108.8 . . ?
C11B C11A H11B 108.8 . . ?
H11A C11A H11B 107.7 . . ?
O11 C11B C11A 109.9(7) . . ?
O11 C11B H11C 109.7 . . ?
C11A C11B H11C 109.7 . . ?
O11 C11B H11D 109.7 . . ?
C11A C11B H11D 109.7 . . ?
H11C C11B H11D 108.2 . . ?
O11 C11C C12C 109.3(7) . . ?
O11 C11C H11E 109.8 . . ?
C12C C11C H11E 109.8 . . ?
O11 C11C H11F 109.8 . . ?
C12C C11C H11F 109.8 . . ?
H11E C11C H11F 108.3 . . ?
N12 C12A C12B 114.3(7) . . ?
N12 C12A H12A 108.7 . . ?
C12B C12A H12A 108.7 . . ?
N12 C12A H12B 108.7 . . ?
C12B C12A H12B 108.7 . . ?
H12A C12A H12B 107.6 . . ?
O12 C12B C12A 108.2(7) . . ?
O12 C12B H12C 110.1 . . ?
C12A C12B H12C 110.1 . . ?
O12 C12B H12D 110.1 . . ?
C12A C12B H12D 110.1 . . ?
H12C C12B H12D 108.4 . . ?
O12 C12C C11C 109.2(7) . . ?
O12 C12C H12E 109.8 . . ?
C11C C12C H12E 109.8 . . ?
O12 C12C H12F 109.8 . . ?
C11C C12C H12F 109.8 . . ?
H12E C12C H12F 108.3 . . ?
N11 C13A C13B 114.2(7) . . ?
N11 C13A H13A 108.7 . . ?
C13B C13A H13A 108.7 . . ?
N11 C13A H13B 108.7 . . ?
C13B C13A H13B 108.7 . . ?
H13A C13A H13B 107.6 . . ?
O13 C13B C13A 110.0(6) . . ?
O13 C13B H13C 109.7 . . ?
C13A C13B H13C 109.7 . . ?
O13 C13B H13D 109.7 . . ?
C13A C13B H13D 109.7 . . ?
H13C C13B H13D 108.2 . . ?
O13 C13C C14C 107.8(7) . . ?
O13 C13C H13E 110.1 . . ?
C14C C13C H13E 110.1 . . ?
O13 C13C H13F 110.1 . . ?
C14C C13C H13F 110.1 . . ?
H13E C13C H13F 108.5 . . ?
N12 C14A C14B 113.8(7) . . ?
N12 C14A H14A 108.8 . . ?
C14B C14A H14A 108.8 . . ?
N12 C14A H14B 108.8 . . ?
C14B C14A H14B 108.8 . . ?
H14A C14A H14B 107.7 . . ?
O14 C14B C14A 109.5(7) . . ?
O14 C14B H14C 109.8 . . ?
C14A C14B H14C 109.8 . . ?
O14 C14B H14D 109.8 . . ?
C14A C14B H14D 109.8 . . ?
H14C C14B H14D 108.2 . . ?
O14 C14C C13C 108.7(7) . . ?
O14 C14C H14E 109.9 . . ?
C13C C14C H14E 109.9 . . ?
O14 C14C H14F 109.9 . . ?
C13C C14C H14F 109.9 . . ?
H14E C14C H14F 108.3 . . ?
N11 C15A C15B 113.9(7) . . ?
N11 C15A H15A 108.8 . . ?
C15B C15A H15A 108.8 . . ?
N11 C15A H15B 108.8 . . ?
C15B C15A H15B 108.8 . . ?
H15A C15A H15B 107.7 . . ?
O15 C15B C15A 108.6(7) . . ?
O15 C15B H15C 110 . . ?
C15A C15B H15C 110 . . ?
O15 C15B H15D 110 . . ?
C15A C15B H15D 110 . . ?
H15C C15B H15D 108.4 . . ?
O15 C15C C16C 108.6(7) . . ?
O15 C15C H15E 110 . . ?
C16C C15C H15E 110 . . ?
O15 C15C H15F 110 . . ?
C16C C15C H15F 110 . . ?
H15E C15C H15F 108.3 . . ?
N12 C16A C16B 114.4(7) . . ?
N12 C16A H16D 108.7 . . ?
C16B C16A H16D 108.7 . . ?
N12 C16A H16E 108.7 . . ?
C16B C16A H16E 108.7 . . ?
H16D C16A H16E 107.6 . . ?
O16 C16B C16A 109.0(7) . . ?
O16 C16B H16F 109.9 . . ?
C16A C16B H16F 109.9 . . ?
O16 C16B H16G 109.9 . . ?
C16A C16B H16G 109.9 . . ?
H16F C16B H16G 108.3 . . ?
O16 C16C C15C 108.8(7) . . ?
O16 C16C H16H 109.9 . . ?
C15C C16C H16H 109.9 . . ?
O16 C16C H16I 109.9 . . ?
C15C C16C H16I 109.9 . . ?
H16H C16C H16I 108.3 . . ?
O15 K1 O11 100.08(17) . . ?
O15 K1 O13 99.64(17) . . ?
O11 K1 O13 94.18(16) . . ?
O15 K1 O12 139.15(17) . . ?
O11 K1 O12 60.50(16) . . ?
O13 K1 O12 116.29(16) . . ?
O15 K1 O14 123.29(17) . . ?
O11 K1 O14 131.04(17) . . ?
O13 K1 O14 59.82(16) . . ?
O12 K1 O14 92.73(16) . . ?
O15 K1 O16 59.39(16) . . ?
O11 K1 O16 125.26(17) . . ?
O13 K1 O16 136.35(16) . . ?
O12 K1 O16 100.66(16) . . ?
O14 K1 O16 97.95(16) . . ?
O15 K1 N11 60.22(17) . . ?
O11 K1 N11 60.53(17) . . ?
O13 K1 N11 61.21(18) . . ?
O12 K1 N11 120.46(17) . . ?
O14 K1 N11 120.42(18) . . ?
O16 K1 N11 119.19(18) . . ?
O15 K1 N12 119.33(17) . . ?
O11 K1 N12 119.44(18) . . ?
O13 K1 N12 119.32(18) . . ?
O12 K1 N12 59.59(16) . . ?
O14 K1 N12 60.08(17) . . ?
O16 K1 N12 60.32(16) . . ?
N11 K1 N12 179.4(2) . . ?
C11A N11 C15A 110.0(7) . . ?
C11A N11 C13A 110.4(7) . . ?
C15A N11 C13A 109.5(7) . . ?
C11A N11 K1 108.6(5) . . ?
C15A N11 K1 109.7(4) . . ?
C13A N11 K1 108.7(5) . . ?
C16A N12 C14A 110.0(7) . . ?
C16A N12 C12A 109.9(6) . . ?
C14A N12 C12A 110.6(6) . . ?
C16A N12 K1 108.5(4) . . ?
C14A N12 K1 107.8(4) . . ?
C12A N12 K1 110.0(4) . . ?
C11B O11 C11C 111.8(6) . . ?
C11B O11 K1 118.8(4) . . ?
C11C O11 K1 113.5(4) . . ?
C12C O12 C12B 110.5(6) . . ?
C12C O12 K1 113.2(4) . . ?
C12B O12 K1 115.6(4) . . ?
C13C O13 C13B 111.2(6) . . ?
C13C O13 K1 116.1(4) . . ?
C13B O13 K1 115.3(5) . . ?
C14B O14 C14C 112.1(6) . . ?
C14B O14 K1 116.3(5) . . ?
C14C O14 K1 112.1(5) . . ?
C15B O15 C15C 110.4(6) . . ?
C15B O15 K1 119.0(5) . . ?
C15C O15 K1 118.7(5) . . ?
C16B O16 C16C 110.4(6) . . ?
C16B O16 K1 115.9(5) . . ?
C16C O16 K1 113.2(4) . . ?
C52 C51 C55 104.5(8) . . ?
C52 C51 Si5 127.8(7) . . ?
C55 C51 Si5 127.1(7) . . ?
C52 C51 Ti5 72.2(4) . . ?
C55 C51 Ti5 71.8(4) . . ?
Si5 C51 Ti5 126.5(4) . . ?
C53 C52 C51 110.1(9) . . ?
C53 C52 Ti5 73.9(5) . . ?
C51 C52 Ti5 74.3(4) . . ?
C53 C52 H52 125 . . ?
C51 C52 H52 125 . . ?
Ti5 C52 H52 118.6 . . ?
C54 C53 C52 107.4(10) . . ?
C54 C53 Ti5 74.1(6) . . ?
C52 C53 Ti5 72.7(5) . . ?
C54 C53 H53 126.3 . . ?
C52 C53 H53 126.3 . . ?
Ti5 C53 H53 118.8 . . ?
C53 C54 C55 109.1(9) . . ?
C53 C54 Ti5 73.7(6) . . ?
C55 C54 Ti5 72.2(5) . . ?
C53 C54 H54 125.5 . . ?
C55 C54 H54 125.5 . . ?
Ti5 C54 H54 120.4 . . ?
C54 C55 C51 108.9(9) . . ?
C54 C55 Ti5 74.5(5) . . ?
C51 C55 Ti5 74.4(5) . . ?
C54 C55 H55 125.6 . . ?
C51 C55 H55 125.6 . . ?
Ti5 C55 H55 117.4 . . ?
Si5 C56 H56A 109.5 . . ?
Si5 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si5 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si5 C57 H57A 109.5 . . ?
Si5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si5 C58 H58A 109.5 . . ?
Si5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C61 C65 108.8(9) . . ?
C62 C61 C66 128.7(11) . . ?
C65 C61 C66 122.5(11) . . ?
C62 C61 Ti6 74.0(5) . . ?
C65 C61 Ti6 73.1(5) . . ?
C66 C61 Ti6 119.4(6) . . ?
C63 C62 C61 108.7(10) . . ?
C63 C62 C67 127.9(12) . . ?
C61 C62 C67 123.3(11) . . ?
C63 C62 Ti6 72.4(5) . . ?
C61 C62 Ti6 73.3(5) . . ?
C67 C62 Ti6 118.3(7) . . ?
C62 C63 C64 109.3(9) . . ?
C62 C63 C68 127.3(14) . . ?
C64 C63 C68 123.5(14) . . ?
C62 C63 Ti6 75.5(6) . . ?
C64 C63 Ti6 72.2(5) . . ?
C68 C63 Ti6 118.2(7) . . ?
C65 C64 C63 107.1(9) . . ?
C65 C64 C69 124.8(14) . . ?
C63 C64 C69 128.1(14) . . ?
C65 C64 Ti6 75.0(5) . . ?
C63 C64 Ti6 73.6(6) . . ?
C69 C64 Ti6 117.9(7) . . ?
C64 C65 C61 106.1(9) . . ?
C64 C65 C70 125.8(13) . . ?
C61 C65 C70 128.0(13) . . ?
C64 C65 Ti6 71.3(5) . . ?
C61 C65 Ti6 73.2(5) . . ?
C70 C65 Ti6 118.1(7) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C75 C71 C72 107.0(9) . . ?
C75 C71 C76 126.1(11) . . ?
C72 C71 C76 126.9(11) . . ?
C75 C71 Ti7 73.7(5) . . ?
C72 C71 Ti7 71.3(5) . . ?
C76 C71 Ti7 119.6(6) . . ?
C73 C72 C71 107.9(8) . . ?
C73 C72 C77 125.1(11) . . ?
C71 C72 C77 127.1(11) . . ?
C73 C72 Ti7 74.4(5) . . ?
C71 C72 Ti7 74.7(5) . . ?
C77 C72 Ti7 118.1(6) . . ?
C72 C73 C74 107.7(9) . . ?
C72 C73 C78 125.4(10) . . ?
C74 C73 C78 126.9(10) . . ?
C72 C73 Ti7 71.7(5) . . ?
C74 C73 Ti7 73.4(5) . . ?
C78 C73 Ti7 121.0(6) . . ?
C75 C74 C73 107.7(9) . . ?
C75 C74 C79 124.6(10) . . ?
C73 C74 C79 127.5(11) . . ?
C75 C74 Ti7 74.1(6) . . ?
C73 C74 Ti7 72.7(5) . . ?
C79 C74 Ti7 122.3(6) . . ?
C74 C75 C71 109.5(9) . . ?
C74 C75 C80 126.5(11) . . ?
C71 C75 C80 123.9(11) . . ?
C74 C75 Ti7 73.2(5) . . ?
C71 C75 Ti7 72.8(5) . . ?
C80 C75 Ti7 123.0(6) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75 C80 H80A 109.5 . . ?
C75 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C75 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C85 114.3(19) . . ?
C82 C81 C86 127(2) . . ?
C85 C81 C86 118.8(19) . . ?
C82 C81 Ti8 74.6(12) . . ?
C85 C81 Ti8 77.4(9) . . ?
C86 C81 Ti8 119.9(13) . . ?
C81 C82 C83 106.1(17) . . ?
C81 C82 C87 122(2) . . ?
C83 C82 C87 131(2) . . ?
C81 C82 Ti8 72.3(11) . . ?
C83 C82 Ti8 73.6(10) . . ?
C87 C82 Ti8 123.0(13) . . ?
C84 C83 C82 104.0(14) . . ?
C84 C83 C88 136.7(17) . . ?
C82 C83 C88 119.3(18) . . ?
C84 C83 Ti8 73.0(9) . . ?
C82 C83 Ti8 70.7(9) . . ?
C88 C83 Ti8 120.1(12) . . ?
C83 C84 C85 114.2(14) . . ?
C83 C84 C89 119.6(15) . . ?
C85 C84 C89 126.1(15) . . ?
C83 C84 Ti8 73.6(9) . . ?
C85 C84 Ti8 75.4(9) . . ?
C89 C84 Ti8 120.3(11) . . ?
C84 C85 C81 101.3(14) . . ?
C84 C85 C90 123.9(15) . . ?
C81 C85 C90 134.7(18) . . ?
C84 C85 Ti8 71.1(9) . . ?
C81 C85 Ti8 68.4(11) . . ?
C90 C85 Ti8 120.7(12) . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C83 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C84 C89 H89A 109.5 . . ?
C84 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C84 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C82' C81' C85' 108 . . ?
C82' C81' C86' 126 . . ?
C85' C81' C86' 126 . . ?
C82' C81' Ti8 73.3(3) . . ?
C85' C81' Ti8 75.5(3) . . ?
C86' C81' Ti8 117.3(2) . . ?
C83' C82' C81' 108 . . ?
C83' C82' C87' 126 . . ?
C81' C82' C87' 126 . . ?
C83' C82' Ti8 75.7(2) . . ?
C81' C82' Ti8 72.7(3) . . ?
C87' C82' Ti8 117.5(2) . . ?
C82' C83' C84' 108 . . ?
C82' C83' C88' 126 . . ?
C84' C83' C88' 126 . . ?
C82' C83' Ti8 70.8(2) . . ?
C84' C83' Ti8 74.8(2) . . ?
C88' C83' Ti8 120.1(2) . . ?
C85' C84' C83' 108 . . ?
C85' C84' C89' 126 . . ?
C83' C84' C89' 126 . . ?
C85' C84' Ti8 71.9(2) . . ?
C83' C84' Ti8 72.4(2) . . ?
C89' C84' Ti8 121.5(2) . . ?
C84' C85' C81' 108 . . ?
C84' C85' C90' 126 . . ?
C81' C85' C90' 126 . . ?
C84' C85' Ti8 75.2(2) . . ?
C81' C85' Ti8 70.9(2) . . ?
C90' C85' Ti8 119.7(2) . . ?
C81' C86' H86D 109.5 . . ?
C81' C86' H86E 109.5 . . ?
H86D C86' H86E 109.5 . . ?
C81' C86' H86F 109.5 . . ?
H86D C86' H86F 109.5 . . ?
H86E C86' H86F 109.5 . . ?
C82' C87' H87D 109.5 . . ?
C82' C87' H87E 109.5 . . ?
H87D C87' H87E 109.5 . . ?
C82' C87' H87F 109.5 . . ?
H87D C87' H87F 109.5 . . ?
H87E C87' H87F 109.5 . . ?
C83' C88' H88D 109.5 . . ?
C83' C88' H88E 109.5 . . ?
H88D C88' H88E 109.5 . . ?
C83' C88' H88F 109.5 . . ?
H88D C88' H88F 109.5 . . ?
H88E C88' H88F 109.5 . . ?
C84' C89' H89D 109.5 . . ?
C84' C89' H89E 109.5 . . ?
H89D C89' H89E 109.5 . . ?
C84' C89' H89F 109.5 . . ?
H89D C89' H89F 109.5 . . ?
H89E C89' H89F 109.5 . . ?
C85' C90' H90D 109.5 . . ?
C85' C90' H90E 109.5 . . ?
H90D C90' H90E 109.5 . . ?
C85' C90' H90F 109.5 . . ?
H90D C90' H90F 109.5 . . ?
H90E C90' H90F 109.5 . . ?
Ti8 N7 Ti5 92.4(3) . . ?
Ti8 N7 Ti6 92.0(3) . . ?
Ti5 N7 Ti6 91.3(3) . . ?
Ti6 N5 Ti8 91.8(2) . . ?
Ti6 N5 Ti7 90.9(2) . . ?
Ti8 N5 Ti7 90.3(2) . . ?
Ti5 N6 Ti7 92.2(3) . . ?
Ti5 N6 Ti8 91.6(2) . . ?
Ti7 N6 Ti8 90.4(3) . . ?
Ti5 N8 Ti7 92.3(3) . . ?
Ti5 N8 Ti6 91.1(3) . . ?
Ti7 N8 Ti6 91.4(2) . . ?
C58 Si5 C57 109.3(7) . . ?
C58 Si5 C51 115.8(4) . . ?
C57 Si5 C51 106.6(5) . . ?
C58 Si5 C56 110.7(6) . . ?
C57 Si5 C56 105.5(8) . . ?
C51 Si5 C56 108.4(5) . . ?
N6 Ti5 N8 88.1(3) . . ?
N6 Ti5 N7 88.3(3) . . ?
N8 Ti5 N7 89.1(3) . . ?
N6 Ti5 C55 119.2(3) . . ?
N8 Ti5 C55 149.9(3) . . ?
N7 Ti5 C55 103.0(3) . . ?
N6 Ti5 C52 117.9(3) . . ?
N8 Ti5 C52 102.9(3) . . ?
N7 Ti5 C52 151.1(3) . . ?
C55 Ti5 C52 54.8(3) . . ?
N6 Ti5 C53 151.0(3) . . ?
N8 Ti5 C53 95.2(4) . . ?
N7 Ti5 C53 120.5(3) . . ?
C55 Ti5 C53 55.0(4) . . ?
C52 Ti5 C53 33.4(3) . . ?
N6 Ti5 C54 152.6(3) . . ?
N8 Ti5 C54 118.8(4) . . ?
N7 Ti5 C54 96.9(3) . . ?
C55 Ti5 C54 33.4(3) . . ?
C52 Ti5 C54 54.2(3) . . ?
C53 Ti5 C54 32.2(3) . . ?
N6 Ti5 C51 102.3(3) . . ?
N8 Ti5 C51 134.6(3) . . ?
N7 Ti5 C51 134.6(3) . . ?
C55 Ti5 C51 33.8(3) . . ?
C52 Ti5 C51 33.5(3) . . ?
C53 Ti5 C51 56.0(3) . . ?
C54 Ti5 C51 55.7(3) . . ?
N6 Ti5 Ti6 89.48(18) . . ?
N8 Ti5 Ti6 44.75(17) . . ?
N7 Ti5 Ti6 44.41(18) . . ?
C55 Ti5 Ti6 138.4(2) . . ?
C52 Ti5 Ti6 139.2(2) . . ?
C53 Ti5 Ti6 112.9(2) . . ?
C54 Ti5 Ti6 113.0(2) . . ?
C51 Ti5 Ti6 168.2(2) . . ?
N6 Ti5 Ti8 44.70(18) . . ?
N8 Ti5 Ti8 88.80(18) . . ?
N7 Ti5 Ti8 43.65(18) . . ?
C55 Ti5 Ti8 119.0(2) . . ?
C52 Ti5 Ti8 159.4(2) . . ?
C53 Ti5 Ti8 163.7(3) . . ?
C54 Ti5 Ti8 133.8(3) . . ?
C51 Ti5 Ti8 129.2(2) . . ?
Ti6 Ti5 Ti8 60.02(5) . . ?
N6 Ti5 Ti7 44.22(19) . . ?
N8 Ti5 Ti7 43.88(18) . . ?
N7 Ti5 Ti7 88.40(18) . . ?
C55 Ti5 Ti7 160.4(2) . . ?
C52 Ti5 Ti7 118.5(2) . . ?
C53 Ti5 Ti7 131.9(3) . . ?
C54 Ti5 Ti7 162.0(3) . . ?
C51 Ti5 Ti7 129.5(2) . . ?
Ti6 Ti5 Ti7 60.03(5) . . ?
Ti8 Ti5 Ti7 59.65(5) . . ?
N5 Ti6 N7 88.0(2) . . ?
N5 Ti6 N8 89.2(2) . . ?
N7 Ti6 N8 88.4(3) . . ?
N5 Ti6 C64 111.5(3) . . ?
N7 Ti6 C64 154.8(3) . . ?
N8 Ti6 C64 107.0(4) . . ?
N5 Ti6 C63 101.0(3) . . ?
N7 Ti6 C63 129.2(4) . . ?
N8 Ti6 C63 140.9(4) . . ?
C64 Ti6 C63 34.2(4) . . ?
N5 Ti6 C65 144.3(3) . . ?
N7 Ti6 C65 127.5(3) . . ?
N8 Ti6 C65 95.1(3) . . ?
C64 Ti6 C65 33.7(3) . . ?
C63 Ti6 C65 55.6(3) . . ?
N5 Ti6 C61 153.0(3) . . ?
N7 Ti6 C61 100.0(3) . . ?
N8 Ti6 C61 116.7(3) . . ?
C64 Ti6 C61 55.5(3) . . ?
C63 Ti6 C61 54.2(3) . . ?
C65 Ti6 C61 33.7(3) . . ?
N5 Ti6 C62 120.5(3) . . ?
N7 Ti6 C62 101.5(3) . . ?
N8 Ti6 C62 148.7(3) . . ?
C64 Ti6 C62 55.3(4) . . ?
C63 Ti6 C62 32.1(3) . . ?
C65 Ti6 C62 55.3(3) . . ?
C61 Ti6 C62 32.7(3) . . ?
N5 Ti6 Ti5 89.95(17) . . ?
N7 Ti6 Ti5 44.26(17) . . ?
N8 Ti6 Ti5 44.16(19) . . ?
C64 Ti6 Ti5 145.3(4) . . ?
C63 Ti6 Ti5 167.4(3) . . ?
C65 Ti6 Ti5 117.3(2) . . ?
C61 Ti6 Ti5 113.8(2) . . ?
C62 Ti6 Ti5 135.9(3) . . ?
N5 Ti6 Ti8 44.19(17) . . ?
N7 Ti6 Ti8 43.79(18) . . ?
N8 Ti6 Ti8 88.58(19) . . ?
C64 Ti6 Ti8 152.1(3) . . ?
C63 Ti6 Ti8 124.7(3) . . ?
C65 Ti6 Ti8 170.6(3) . . ?
C61 Ti6 Ti8 137.3(3) . . ?
C62 Ti6 Ti8 119.1(2) . . ?
Ti5 Ti6 Ti8 60.25(5) . . ?
N5 Ti6 Ti7 45.12(16) . . ?
N7 Ti6 Ti7 88.52(18) . . ?
N8 Ti6 Ti7 44.06(18) . . ?
C64 Ti6 Ti7 116.4(3) . . ?
C63 Ti6 Ti7 132.2(3) . . ?
C65 Ti6 Ti7 128.1(3) . . ?
C61 Ti6 Ti7 159.2(3) . . ?
C62 Ti6 Ti7 162.8(3) . . ?
Ti5 Ti6 Ti7 60.30(5) . . ?
Ti8 Ti6 Ti7 59.81(5) . . ?
N8 Ti7 N6 87.4(3) . . ?
N8 Ti7 N5 88.5(2) . . ?
N6 Ti7 N5 89.3(2) . . ?
N8 Ti7 C72 105.4(3) . . ?
N6 Ti7 C72 106.4(3) . . ?
N5 Ti7 C72 159.2(3) . . ?
N8 Ti7 C73 96.7(3) . . ?
N6 Ti7 C73 139.7(3) . . ?
N5 Ti7 C73 130.8(3) . . ?
C72 Ti7 C73 34.0(3) . . ?
N8 Ti7 C71 138.2(3) . . ?
N6 Ti7 C71 95.6(3) . . ?
N5 Ti7 C71 133.1(3) . . ?
C72 Ti7 C71 33.9(3) . . ?
C73 Ti7 C71 55.8(3) . . ?
N8 Ti7 C74 119.9(3) . . ?
N6 Ti7 C74 149.6(3) . . ?
N5 Ti7 C74 103.4(3) . . ?
C72 Ti7 C74 56.4(3) . . ?
C73 Ti7 C74 33.9(3) . . ?
C71 Ti7 C74 55.6(3) . . ?
N8 Ti7 C75 151.1(3) . . ?
N6 Ti7 C75 117.6(3) . . ?
N5 Ti7 C75 105.0(3) . . ?
C72 Ti7 C75 55.8(3) . . ?
C73 Ti7 C75 55.1(3) . . ?
C71 Ti7 C75 33.5(3) . . ?
C74 Ti7 C75 32.7(3) . . ?
N8 Ti7 Ti8 89.11(19) . . ?
N6 Ti7 Ti8 44.99(18) . . ?
N5 Ti7 Ti8 44.35(16) . . ?
C72 Ti7 Ti8 148.1(3) . . ?
C73 Ti7 Ti8 172.5(2) . . ?
C71 Ti7 Ti8 121.7(3) . . ?
C74 Ti7 Ti8 138.6(2) . . ?
C75 Ti7 Ti8 118.5(3) . . ?
N8 Ti7 Ti6 44.54(17) . . ?
N6 Ti7 Ti6 88.75(18) . . ?
N5 Ti7 Ti6 44.03(16) . . ?
C72 Ti7 Ti6 146.7(3) . . ?
C73 Ti7 Ti6 121.7(3) . . ?
C71 Ti7 Ti6 174.8(3) . . ?
C74 Ti7 Ti6 119.6(3) . . ?
C75 Ti7 Ti6 141.4(3) . . ?
Ti8 Ti7 Ti6 60.06(5) . . ?
N8 Ti7 Ti5 43.77(19) . . ?
N6 Ti7 Ti5 43.60(18) . . ?
N5 Ti7 Ti5 88.68(16) . . ?
C72 Ti7 Ti5 112.1(2) . . ?
C73 Ti7 Ti5 127.3(2) . . ?
C71 Ti7 Ti5 125.5(3) . . ?
C74 Ti7 Ti5 160.3(3) . . ?
C75 Ti7 Ti5 157.6(3) . . ?
Ti8 Ti7 Ti5 60.12(5) . . ?
Ti6 Ti7 Ti5 59.67(5) . . ?
N7 Ti8 N5 88.3(2) . . ?
N7 Ti8 N6 87.6(2) . . ?
N5 Ti8 N6 89.8(2) . . ?
N7 Ti8 C81 117.1(6) . . ?
N5 Ti8 C81 102.0(5) . . ?
N6 Ti8 C81 152.5(5) . . ?
N7 Ti8 C82 147.7(5) . . ?
N5 Ti8 C82 107.4(6) . . ?
N6 Ti8 C82 119.7(6) . . ?
C81 Ti8 C82 33.1(6) . . ?
N7 Ti8 C84 99.1(4) . . ?
N5 Ti8 C84 156.3(4) . . ?
N6 Ti8 C84 112.8(4) . . ?
C81 Ti8 C84 54.6(6) . . ?
C82 Ti8 C84 56.2(6) . . ?
N7 Ti8 C83 130.4(5) . . ?
N5 Ti8 C83 140.3(5) . . ?
N6 Ti8 C83 99.0(4) . . ?
C81 Ti8 C83 56.4(5) . . ?
C82 Ti8 C83 35.8(7) . . ?
C84 Ti8 C83 33.4(7) . . ?
N7 Ti8 C81' 96.7(2) . . ?
N5 Ti8 C81' 136.2(3) . . ?
N6 Ti8 C81' 133.7(3) . . ?
N7 Ti8 C82' 113.9(3) . . ?
N5 Ti8 C82' 154.5(2) . . ?
N6 Ti8 C82' 103.0(3) . . ?
C81' Ti8 C82' 33.99(11) . . ?
N7 Ti8 C85 90.4(4) . . ?
N5 Ti8 C85 124.9(5) . . ?
N6 Ti8 C85 145.1(5) . . ?
C81 Ti8 C85 34.2(6) . . ?
C82 Ti8 C85 57.3(6) . . ?
C84 Ti8 C85 33.4(6) . . ?
C83 Ti8 C85 57.4(6) . . ?
N7 Ti8 C85' 112.8(2) . . ?
N5 Ti8 C85' 105.2(2) . . ?
N6 Ti8 C85' 154.6(2) . . ?
C81' Ti8 C85' 33.59(10) . . ?
C82' Ti8 C85' 55.70(15) . . ?
N7 Ti8 C83' 147.3(3) . . ?
N5 Ti8 C83' 123.3(3) . . ?
N6 Ti8 C83' 99.7(2) . . ?
C81' Ti8 C83' 55.64(14) . . ?
C82' Ti8 C83' 33.46(10) . . ?
C85' Ti8 C83' 54.94(14) . . ?
N22 C21A C22A 114.7(7) . . ?
N22 C21A H21A 108.6 . . ?
C22A C21A H21A 108.6 . . ?
N22 C21A H21B 108.6 . . ?
C22A C21A H21B 108.6 . . ?
H21A C21A H21B 107.6 . . ?
O22 C22A C21A 108.9(7) . . ?
O22 C22A H22A 109.9 . . ?
C21A C22A H22A 109.9 . . ?
O22 C22A H22B 109.9 . . ?
C21A C22A H22B 109.9 . . ?
H22A C22A H22B 108.3 . . ?
O22 C22C C23C 111.4(7) . 2_765 ?
O22 C22C H22C 109.3 . . ?
C23C C22C H22C 109.3 2_765 . ?
O22 C22C H22D 109.3 . . ?
C23C C22C H22D 109.3 2_765 . ?
H22C C22C H22D 108 . . ?
C23B C23A N22 113.6(7) . . ?
C23B C23A H23A 108.9 . . ?
N22 C23A H23A 108.9 . . ?
C23B C23A H23B 108.9 . . ?
N22 C23A H23B 108.9 . . ?
H23A C23A H23B 107.7 . . ?
O23 C23B C23A 110.9(7) . . ?
O23 C23B H23C 109.5 . . ?
C23A C23B H23C 109.5 . . ?
O23 C23B H23D 109.5 . . ?
C23A C23B H23D 109.5 . . ?
H23C C23B H23D 108 . . ?
O23 C23C C22C 110.1(7) . 2_765 ?
O23 C23C H23E 109.6 . . ?
C22C C23C H23E 109.6 2_765 . ?
O23 C23C H23F 109.6 . . ?
C22C C23C H23F 109.6 2_765 . ?
H23E C23C H23F 108.2 . . ?
C25B C25A N22 116.0(7) . . ?
C25B C25A H25A 108.3 . . ?
N22 C25A H25A 108.3 . . ?
C25B C25A H25B 108.3 . . ?
N22 C25A H25B 108.3 . . ?
H25A C25A H25B 107.4 . . ?
O25 C25B C25A 109.6(8) . . ?
O25 C25B H25C 109.7 . . ?
C25A C25B H25C 109.7 . . ?
O25 C25B H25D 109.7 . . ?
C25A C25B H25D 109.7 . . ?
H25C C25B H25D 108.2 . . ?
O25 C25C C25C 110.3(6) . 2_765 ?
O25 C25C H25E 109.6 . . ?
C25C C25C H25E 109.6 2_765 . ?
O25 C25C H25F 109.6 . . ?
C25C C25C H25F 109.6 2_765 . ?
H25E C25C H25F 108.1 . . ?
O22 K2 O22 116.4(2) 2_765 . ?
O22 K2 O25 100.62(17) 2_765 2_765 ?
O22 K2 O25 137.44(16) . 2_765 ?
O22 K2 O25 137.44(17) 2_765 . ?
O22 K2 O25 100.62(17) . . ?
O25 K2 O25 58.2(2) 2_765 . ?
O22 K2 O23 59.96(18) 2_765 . ?
O22 K2 O23 92.44(18) . . ?
O25 K2 O23 125.50(16) 2_765 . ?
O25 K2 O23 100.31(16) . . ?
O22 K2 O23 92.44(18) 2_765 2_765 ?
O22 K2 O23 59.96(18) . 2_765 ?
O25 K2 O23 100.31(16) 2_765 2_765 ?
O25 K2 O23 125.50(16) . 2_765 ?
O23 K2 O23 128.5(2) . 2_765 ?
O22 K2 N22 60.07(19) 2_765 2_765 ?
O22 K2 N22 120.08(19) . 2_765 ?
O25 K2 N22 60.95(18) 2_765 2_765 ?
O25 K2 N22 118.82(19) . 2_765 ?
O23 K2 N22 119.58(19) . 2_765 ?
O23 K2 N22 60.54(19) 2_765 2_765 ?
O22 K2 N22 120.08(19) 2_765 . ?
O22 K2 N22 60.07(19) . . ?
O25 K2 N22 118.82(19) 2_765 . ?
O25 K2 N22 60.95(18) . . ?
O23 K2 N22 60.54(19) . . ?
O23 K2 N22 119.58(19) 2_765 . ?
N22 K2 N22 179.8(3) 2_765 . ?
C21A N22 C25A 111.9(7) . . ?
C21A N22 C23A 110.6(7) . . ?
C25A N22 C23A 108.8(7) . . ?
C21A N22 K2 109.9(5) . . ?
C25A N22 K2 107.6(5) . . ?
C23A N22 K2 107.9(5) . . ?
C22A O22 C22C 112.6(7) . . ?
C22A O22 K2 116.2(5) . . ?
C22C O22 K2 116.9(5) . . ?
C23B O23 C23C 113.6(7) . . ?
C23B O23 K2 117.4(5) . . ?
C23C O23 K2 112.0(5) . . ?
C25C O25 C25B 111.9(6) . . ?
C25C O25 K2 117.1(5) . . ?
C25B O25 K2 115.4(5) . . ?
C106 C101 C102 120.5(11) . . ?
C106 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C101 C102 C103 119.5(11) . . ?
C101 C102 H102 120.2 . . ?
C103 C102 H102 120.2 . . ?
C104 C103 C102 120.2(10) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C103 C104 C105 120.5(10) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C106 C105 C104 117.7(11) . . ?
C106 C105 H105 121.2 . . ?
C104 C105 H105 121.2 . . ?
C101 C106 C105 121.5(11) . . ?
C101 C106 H106 119.2 . . ?
C105 C106 H106 119.2 . . ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 0.000 0.450 1016 324 ' '
2 1.000 0.500 0.116 25 0 ' '
3 0.983 0.385 0.234 41 2 ' '
4 0.017 0.615 0.234 41 1 ' '
5 0.145 0.289 0.171 9 0 ' '
6 0.855 0.711 0.171 9 0 ' '
7 0.648 0.262 0.238 16 1 ' '
8 0.500 0.500 0.550 1015 324 ' '
9 0.875 0.488 0.214 7 0 ' '
10 0.125 0.512 0.214 7 0 ' '
11 0.352 0.738 0.238 16 1 ' '
12 0.508 0.165 0.327 10 0 ' '
13 0.492 0.835 0.327 10 0 ' '
14 0.008 0.335 0.673 10 0 ' '
15 0.992 0.665 0.673 10 0 ' '
16 0.483 0.112 0.769 43 1 ' '
17 0.517 0.888 0.769 44 2 ' '
18 0.148 0.238 0.762 16 1 ' '
19 0.852 0.762 0.762 16 0 ' '
20 0.375 0.012 0.786 7 0 ' '
21 0.625 0.988 0.786 7 0 ' '
22 0.645 0.211 0.828 9 0 ' '
23 0.355 0.789 0.828 9 0 ' '
24 0.500 0.000 0.886 22 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The asymmetric unit of this structure was constituted by two molecules of
compound (two ionic pairs) and two molecules of benzene. One of the benzene
molecules and a half of the cation [K(krypt-222)]+ were held on a crystallographic 
special position, so it was not possible to get a chemical sensible model 
for them. So Squeeze procedure was used to remove their contribution to 
the structure factors.
;








_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_17
_database_code_depnum_ccdc_archive 'CCDC 2309193'
loop_
_audit_author_name
_audit_author_address
'Adrian Perez-Redondo'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;

_audit_creation_date             2023-11-14T15:06:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C50 H71 K N4 O6 Ti3'
_chemical_formula_sum            'C50 H71 K N4 O6 Ti3'
_chemical_formula_weight         1006.9

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.2079(14)
_cell_length_b                   12.3893(17)
_cell_length_c                   22.664(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.425(6)
_cell_angle_gamma                90
_cell_volume                     4992.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    153
_cell_measurement_theta_min      3
_cell_measurement_theta_max      21
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.2
1 0 -8 0.084
-1 0 -5 0.081
-1 0 1 0.172
1 0 3 0.244
-1 0 11 0.226
1 15 -3 0.093
-1 -16 1 0.182


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;



#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.054147
_diffrn_orient_matrix_ub_12      -0.021759
_diffrn_orient_matrix_ub_13      -0.010157
_diffrn_orient_matrix_ub_21      -0.013593
_diffrn_orient_matrix_ub_22      0.066956
_diffrn_orient_matrix_ub_23      0.019863
_diffrn_orient_matrix_ub_31      -0.00679
_diffrn_orient_matrix_ub_32      0.039475
_diffrn_orient_matrix_ub_33      -0.039289
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_number            92796
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.087
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             11448
_reflns_number_gt                7266
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+10.9198P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11448
_refine_ls_number_parameters     600
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.092

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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
C11 C 0.24418(19) 0.5485(3) 0.92260(14) 0.0243(7) Uani 1 1 d . . . . .
C12 C 0.32242(19) 0.5544(3) 0.92596(15) 0.0268(8) Uani 1 1 d . . . . .
C13 C 0.3341(2) 0.6032(3) 0.87294(17) 0.0300(8) Uani 1 1 d . . . . .
C14 C 0.2633(2) 0.6251(3) 0.83576(15) 0.0292(8) Uani 1 1 d . . . . .
C15 C 0.20699(19) 0.5925(3) 0.86664(15) 0.0259(8) Uani 1 1 d . . . . .
C16 C 0.2091(2) 0.5058(3) 0.97230(17) 0.0410(10) Uani 1 1 d . . . . .
H16A H 0.227107 0.432224 0.982706 0.061 Uiso 1 1 calc R U . . .
H16B H 0.154273 0.505122 0.958599 0.061 Uiso 1 1 calc R U . . .
H16C H 0.223157 0.552241 1.007946 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3812(2) 0.5156(3) 0.97949(19) 0.0487(11) Uani 1 1 d . . . . .
H17A H 0.43055 0.514589 0.968764 0.073 Uiso 1 1 calc R U . . .
H17B H 0.368427 0.44264 0.990636 0.073 Uiso 1 1 calc R U . . .
H17C H 0.38271 0.564466 1.013727 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4091(2) 0.6299(4) 0.8579(2) 0.0552(13) Uani 1 1 d . . . . .
H18A H 0.416267 0.708334 0.858845 0.083 Uiso 1 1 calc R U . . .
H18B H 0.410089 0.602626 0.817487 0.083 Uiso 1 1 calc R U . . .
H18C H 0.449639 0.596015 0.887647 0.083 Uiso 1 1 calc R U . . .
C19 C 0.2494(3) 0.6788(3) 0.77412(18) 0.0555(13) Uani 1 1 d . . . . .
H19A H 0.250454 0.757434 0.779138 0.083 Uiso 1 1 calc R U . . .
H19B H 0.200066 0.656822 0.750475 0.083 Uiso 1 1 calc R U . . .
H19C H 0.288574 0.65693 0.752971 0.083 Uiso 1 1 calc R U . . .
C20 C 0.1242(2) 0.6058(3) 0.8445(2) 0.0445(11) Uani 1 1 d . . . . .
H20A H 0.109891 0.680148 0.851556 0.067 Uiso 1 1 calc R U . . .
H20B H 0.09763 0.555904 0.866185 0.067 Uiso 1 1 calc R U . . .
H20C H 0.110665 0.590026 0.801108 0.067 Uiso 1 1 calc R U . . .
C21 C 0.07000(18) 0.1892(3) 0.82505(14) 0.0227(7) Uani 1 1 d . . . . .
C22 C 0.10088(18) 0.2033(3) 0.88761(14) 0.0223(7) Uani 1 1 d . . . . .
C23 C 0.15312(18) 0.1189(3) 0.90729(15) 0.0249(7) Uani 1 1 d . . . . .
C24 C 0.1546(2) 0.0522(3) 0.85629(16) 0.0267(8) Uani 1 1 d . . . . .
C25 C 0.10367(18) 0.0968(3) 0.80577(15) 0.0249(7) Uani 1 1 d . . . . .
C26 C 0.01141(18) 0.2595(3) 0.78638(16) 0.0308(8) Uani 1 1 d . . . . .
H26A H 0.021841 0.265424 0.745848 0.046 Uiso 1 1 calc R U . . .
H26B H 0.012618 0.331467 0.804505 0.046 Uiso 1 1 calc R U . . .
H26C H -0.038411 0.22739 0.78359 0.046 Uiso 1 1 calc R U . . .
C27 C 0.0789(2) 0.2887(3) 0.92753(16) 0.0314(8) Uani 1 1 d . . . . .
H27A H 0.070963 0.357286 0.905508 0.047 Uiso 1 1 calc R U . . .
H27B H 0.119067 0.297349 0.963703 0.047 Uiso 1 1 calc R U . . .
H27C H 0.032341 0.267294 0.939424 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1976(2) 0.1033(3) 0.97089(16) 0.0400(10) Uani 1 1 d . . . . .
H28A H 0.229621 0.166564 0.983131 0.06 Uiso 1 1 calc R U . . .
H28B H 0.229141 0.038797 0.972677 0.06 Uiso 1 1 calc R U . . .
H28C H 0.163061 0.094552 0.998256 0.06 Uiso 1 1 calc R U . . .
C29 C 0.1973(2) -0.0518(3) 0.8553(2) 0.0417(10) Uani 1 1 d . . . . .
H29A H 0.161778 -0.112262 0.847574 0.063 Uiso 1 1 calc R U . . .
H29B H 0.231956 -0.062279 0.894459 0.063 Uiso 1 1 calc R U . . .
H29C H 0.225887 -0.048629 0.823356 0.063 Uiso 1 1 calc R U . . .
C30 C 0.0873(2) 0.0509(3) 0.74304(17) 0.0402(10) Uani 1 1 d . . . . .
H30A H 0.042624 0.004652 0.737513 0.06 Uiso 1 1 calc R U . . .
H30B H 0.130364 0.008167 0.737072 0.06 Uiso 1 1 calc R U . . .
H30C H 0.078045 0.109881 0.713557 0.06 Uiso 1 1 calc R U . . .
C31 C 0.49046(17) 0.2510(3) 0.86325(15) 0.0256(7) Uani 1 1 d . . . . .
C32 C 0.46642(18) 0.1989(3) 0.91173(15) 0.0252(8) Uani 1 1 d . . . . .
C33 C 0.43285(18) 0.0998(3) 0.89027(15) 0.0268(8) Uani 1 1 d . . . . .
C34 C 0.43597(18) 0.0890(3) 0.82856(16) 0.0283(8) Uani 1 1 d . . . . .
C35 C 0.47152(18) 0.1836(3) 0.81206(15) 0.0257(8) Uani 1 1 d . . . . .
C36 C 0.5316(2) 0.3568(3) 0.86597(18) 0.0360(9) Uani 1 1 d . . . . .
H36A H 0.585894 0.343592 0.875037 0.054 Uiso 1 1 calc R U . . .
H36B H 0.518622 0.402143 0.897698 0.054 Uiso 1 1 calc R U . . .
H36C H 0.516937 0.393736 0.826958 0.054 Uiso 1 1 calc R U . . .
C37 C 0.4782(2) 0.2391(3) 0.97554(16) 0.0382(9) Uani 1 1 d . . . . .
H37A H 0.437659 0.212288 0.99394 0.057 Uiso 1 1 calc R U . . .
H37B H 0.477823 0.318212 0.975581 0.057 Uiso 1 1 calc R U . . .
H37C H 0.526645 0.213102 0.998761 0.057 Uiso 1 1 calc R U . . .
C38 C 0.4016(2) 0.0182(3) 0.92773(18) 0.0415(10) Uani 1 1 d . . . . .
H38A H 0.442287 -0.009579 0.959654 0.062 Uiso 1 1 calc R U . . .
H38B H 0.378697 -0.041615 0.901863 0.062 Uiso 1 1 calc R U . . .
H38C H 0.363409 0.052623 0.945999 0.062 Uiso 1 1 calc R U . . .
C39 C 0.4098(2) -0.0070(3) 0.78879(19) 0.0417(10) Uani 1 1 d . . . . .
H39A H 0.405008 -0.06973 0.814029 0.063 Uiso 1 1 calc R U . . .
H39B H 0.446465 -0.022758 0.764024 0.063 Uiso 1 1 calc R U . . .
H39C H 0.360881 0.009065 0.762446 0.063 Uiso 1 1 calc R U . . .
C40 C 0.4912(2) 0.2077(4) 0.75228(17) 0.0415(10) Uani 1 1 d . . . . .
H40A H 0.459365 0.266557 0.732265 0.062 Uiso 1 1 calc R U . . .
H40B H 0.482818 0.143084 0.726751 0.062 Uiso 1 1 calc R U . . .
H40C H 0.544129 0.229055 0.758877 0.062 Uiso 1 1 calc R U . . .
C41A C 0.0726(2) 0.5422(3) 0.61288(19) 0.0372(9) Uani 1 1 d . . . . .
H41A H 0.049288 0.526371 0.570127 0.045 Uiso 1 1 calc R U . . .
H41B H 0.057633 0.615853 0.622543 0.045 Uiso 1 1 calc R U . . .
C41B C 0.0477(2) 0.4606(3) 0.65387(19) 0.0385(10) Uani 1 1 d . . . . .
H41C H 0.071769 0.477913 0.696265 0.046 Uiso 1 1 calc R U . . .
H41D H -0.007429 0.46663 0.649718 0.046 Uiso 1 1 calc R U . . .
C42A C 0.0270(2) 0.3141(3) 0.58387(16) 0.0308(8) Uani 1 1 d . . . . .
H42A H 0.048218 0.347639 0.551568 0.037 Uiso 1 1 calc R U . . .
H42B H -0.026941 0.333428 0.577081 0.037 Uiso 1 1 calc R U . . .
C42B C 0.03564(19) 0.1940(3) 0.58253(16) 0.0311(8) Uani 1 1 d . . . . .
H42C H 0.018033 0.160517 0.616663 0.037 Uiso 1 1 calc R U . . .
H42D H 0.005733 0.164247 0.544298 0.037 Uiso 1 1 calc R U . . .
C52 C 0.1378(2) 0.0690(3) 0.60204(15) 0.0277(8) Uani 1 1 d . . . . .
C51 C 0.2156(2) 0.0567(3) 0.61995(14) 0.0266(8) Uani 1 1 d . . . . .
C56 C 0.2457(2) -0.0433(3) 0.63978(16) 0.0336(9) Uani 1 1 d . . . . .
H56 H 0.298551 -0.051707 0.653268 0.04 Uiso 1 1 calc R U . . .
C55 C 0.1981(2) -0.1312(3) 0.63976(17) 0.0389(10) Uani 1 1 d . . . . .
H55 H 0.218473 -0.199405 0.653814 0.047 Uiso 1 1 calc R U . . .
C54 C 0.1223(2) -0.1201(3) 0.61975(18) 0.0397(10) Uani 1 1 d . . . . .
H54 H 0.09033 -0.18104 0.618683 0.048 Uiso 1 1 calc R U . . .
C53 C 0.0916(2) -0.0197(3) 0.60084(16) 0.0329(9) Uani 1 1 d . . . . .
H53 H 0.038781 -0.012173 0.587086 0.04 Uiso 1 1 calc R U . . .
C44A C 0.33655(19) 0.1327(3) 0.62226(17) 0.0318(8) Uani 1 1 d . . . . .
H44A H 0.346776 0.068459 0.599283 0.038 Uiso 1 1 calc R U . . .
H44B H 0.360472 0.121716 0.665382 0.038 Uiso 1 1 calc R U . . .
C44B C 0.3674(2) 0.2316(3) 0.59881(16) 0.0309(8) Uani 1 1 d . . . . .
H44C H 0.421724 0.222137 0.600264 0.037 Uiso 1 1 calc R U . . .
H44D H 0.341487 0.244333 0.556295 0.037 Uiso 1 1 calc R U . . .
C45A C 0.3922(2) 0.4159(3) 0.62121(18) 0.0332(9) Uani 1 1 d . . . . .
H45A H 0.372891 0.436596 0.578489 0.04 Uiso 1 1 calc R U . . .
H45B H 0.447146 0.404175 0.627675 0.04 Uiso 1 1 calc R U . . .
C45B C 0.3755(2) 0.5032(3) 0.66255(18) 0.0363(9) Uani 1 1 d . . . . .
H45C H 0.392099 0.47953 0.70506 0.044 Uiso 1 1 calc R U . . .
H45D H 0.403983 0.569177 0.657013 0.044 Uiso 1 1 calc R U . . .
C61 C 0.26676(19) 0.5888(3) 0.60026(15) 0.0259(8) Uani 1 1 d . . . . .
C62 C 0.1880(2) 0.5942(3) 0.58611(15) 0.0271(8) Uani 1 1 d . . . . .
C63 C 0.1518(2) 0.6558(3) 0.53785(16) 0.0349(9) Uani 1 1 d . . . . .
H63 H 0.098479 0.660539 0.52867 0.042 Uiso 1 1 calc R U . . .
C64 C 0.1933(3) 0.7111(3) 0.50258(18) 0.0406(10) Uani 1 1 d . . . . .
H64 H 0.168071 0.753211 0.4693 0.049 Uiso 1 1 calc R U . . .
C65 C 0.2703(3) 0.7051(3) 0.51561(18) 0.0433(10) Uani 1 1 d . . . . .
H65 H 0.298306 0.742145 0.49105 0.052 Uiso 1 1 calc R U . . .
C66 C 0.3076(2) 0.6444(3) 0.56507(18) 0.0370(9) Uani 1 1 d . . . . .
H66 H 0.360937 0.641339 0.574558 0.044 Uiso 1 1 calc R U . . .
K1 K 0.22852(4) 0.33269(6) 0.68965(3) 0.02452(17) Uani 1 1 d . . . . .
N1 N 0.28972(14) 0.2915(2) 0.88741(11) 0.0201(6) Uani 1 1 d . . . . .
N12 N 0.18006(16) 0.3695(2) 0.80195(11) 0.0198(6) Uani 1 1 d . . . . .
N13 N 0.34572(14) 0.3855(2) 0.80282(11) 0.0211(6) Uani 1 1 d . . . . .
N23 N 0.26854(16) 0.1693(3) 0.78905(13) 0.0231(6) Uani 1 1 d . . . . .
O41 O 0.15284(13) 0.5341(2) 0.62292(11) 0.0295(6) Uani 1 1 d . . . . .
O42 O 0.06574(13) 0.35206(19) 0.64132(10) 0.0283(5) Uani 1 1 d . . . . .
O43 O 0.11382(13) 0.17233(19) 0.58727(11) 0.0312(6) Uani 1 1 d . . . . .
O44 O 0.25734(13) 0.14732(19) 0.61538(11) 0.0291(6) Uani 1 1 d . . . . .
O45 O 0.35611(13) 0.32074(19) 0.63499(11) 0.0292(6) Uani 1 1 d . . . . .
O46 O 0.29657(13) 0.52729(19) 0.65025(11) 0.0300(6) Uani 1 1 d . . . . .
Ti1 Ti 0.27291(3) 0.42992(5) 0.84564(3) 0.01975(14) Uani 1 1 d . . . . .
Ti2 Ti 0.20184(3) 0.22947(5) 0.83635(3) 0.01999(14) Uani 1 1 d . . . . .
Ti3 Ti 0.35504(3) 0.24535(5) 0.83571(3) 0.02105(14) Uani 1 1 d . . . . .
H12 H 0.134(3) 0.398(4) 0.801(2) 0.086(18) Uiso 1 1 d . . . . .
H23 H 0.269(3) 0.115(4) 0.776(2) 0.056(16) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C11 C12 1.412(5) . ?
C11 C15 1.413(5) . ?
C11 C16 1.505(5) . ?
C11 Ti1 2.422(3) . ?
C12 C13 1.402(5) . ?
C12 C17 1.513(5) . ?
C12 Ti1 2.408(3) . ?
C13 C14 1.407(5) . ?
C13 C18 1.514(5) . ?
C13 Ti1 2.437(3) . ?
C14 C15 1.419(5) . ?
C14 C19 1.519(5) . ?
C14 Ti1 2.432(3) . ?
C15 C20 1.492(5) . ?
C15 Ti1 2.443(3) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C25 1.412(5) . ?
C21 C22 1.419(4) . ?
C21 C26 1.504(5) . ?
C21 Ti2 2.411(3) . ?
C22 C23 1.420(5) . ?
C22 C27 1.501(5) . ?
C22 Ti2 2.399(3) . ?
C23 C24 1.426(5) . ?
C23 C28 1.506(5) . ?
C23 Ti2 2.421(3) . ?
C24 C25 1.421(5) . ?
C24 C29 1.508(5) . ?
C24 Ti2 2.436(3) . ?
C25 C30 1.501(5) . ?
C25 Ti2 2.417(3) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C35 1.411(5) . ?
C31 C32 1.422(5) . ?
C31 C36 1.505(5) . ?
C31 Ti3 2.411(3) . ?
C32 C33 1.410(5) . ?
C32 C37 1.501(5) . ?
C32 Ti3 2.431(3) . ?
C33 C34 1.418(5) . ?
C33 C38 1.509(5) . ?
C33 Ti3 2.456(3) . ?
C34 C35 1.427(5) . ?
C34 C39 1.506(5) . ?
C34 Ti3 2.460(3) . ?
C35 C40 1.504(5) . ?
C35 Ti3 2.421(3) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41A O41 1.434(4) . ?
C41A C41B 1.507(5) . ?
C41A H41A 0.99 . ?
C41A H41B 0.99 . ?
C41B O42 1.428(4) . ?
C41B H41C 0.99 . ?
C41B H41D 0.99 . ?
C42A O42 1.421(4) . ?
C42A C42B 1.497(5) . ?
C42A H42A 0.99 . ?
C42A H42B 0.99 . ?
C42B O43 1.430(4) . ?
C42B H42C 0.99 . ?
C42B H42D 0.99 . ?
C52 O43 1.370(4) . ?
C52 C53 1.381(5) . ?
C52 C51 1.396(5) . ?
C51 O44 1.372(4) . ?
C51 C56 1.390(5) . ?
C56 C55 1.392(5) . ?
C56 H56 0.95 . ?
C55 C54 1.363(6) . ?
C55 H55 0.95 . ?
C54 C53 1.394(5) . ?
C54 H54 0.95 . ?
C53 H53 0.95 . ?
C44A O44 1.428(4) . ?
C44A C44B 1.493(5) . ?
C44A H44A 0.99 . ?
C44A H44B 0.99 . ?
C44B O45 1.417(4) . ?
C44B H44C 0.99 . ?
C44B H44D 0.99 . ?
C45A O45 1.417(4) . ?
C45A C45B 1.504(5) . ?
C45A H45A 0.99 . ?
C45A H45B 0.99 . ?
C45B O46 1.436(4) . ?
C45B H45C 0.99 . ?
C45B H45D 0.99 . ?
C61 O46 1.376(4) . ?
C61 C66 1.385(5) . ?
C61 C62 1.402(5) . ?
C62 O41 1.375(4) . ?
C62 C63 1.380(5) . ?
C63 C64 1.392(5) . ?
C63 H63 0.95 . ?
C64 C65 1.372(6) . ?
C64 H64 0.95 . ?
C65 C66 1.398(6) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
K1 O45 2.862(2) . ?
K1 N12 2.904(3) . ?
K1 O46 2.936(3) . ?
K1 O42 2.940(2) . ?
K1 O44 2.960(2) . ?
K1 N23 2.999(3) . ?
K1 N13 3.034(3) . ?
K1 O41 3.085(3) . ?
K1 O43 3.407(3) . ?
K1 Ti1 3.6570(10) . ?
K1 Ti2 3.6907(9) . ?
K1 Ti3 3.7622(10) . ?
N1 Ti2 1.922(3) . ?
N1 Ti3 1.927(3) . ?
N1 Ti1 1.951(3) . ?
N12 Ti2 1.909(3) . ?
N12 Ti1 1.918(3) . ?
N12 H12 0.90(5) . ?
N13 Ti3 1.882(3) . ?
N13 Ti1 1.886(3) . ?
N23 Ti2 1.934(3) . ?
N23 Ti3 1.941(3) . ?
N23 H23 0.73(5) . ?
Ti1 Ti3 2.7678(8) . ?
Ti1 Ti2 2.7873(9) . ?
Ti2 Ti3 2.7995(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
C12 C11 C15 108.2(3) . . ?
C12 C11 C16 124.3(3) . . ?
C15 C11 C16 127.5(3) . . ?
C12 C11 Ti1 72.45(18) . . ?
C15 C11 Ti1 73.95(18) . . ?
C16 C11 Ti1 121.2(2) . . ?
C13 C12 C11 108.3(3) . . ?
C13 C12 C17 127.8(3) . . ?
C11 C12 C17 123.9(3) . . ?
C13 C12 Ti1 74.3(2) . . ?
C11 C12 Ti1 73.55(18) . . ?
C17 C12 Ti1 119.2(2) . . ?
C12 C13 C14 107.9(3) . . ?
C12 C13 C18 126.7(4) . . ?
C14 C13 C18 125.3(4) . . ?
C12 C13 Ti1 72.05(19) . . ?
C14 C13 Ti1 73.0(2) . . ?
C18 C13 Ti1 121.4(3) . . ?
C13 C14 C15 108.4(3) . . ?
C13 C14 C19 125.9(4) . . ?
C15 C14 C19 125.7(4) . . ?
C13 C14 Ti1 73.4(2) . . ?
C15 C14 Ti1 73.52(19) . . ?
C19 C14 Ti1 121.0(2) . . ?
C11 C15 C14 107.2(3) . . ?
C11 C15 C20 126.8(3) . . ?
C14 C15 C20 126.0(3) . . ?
C11 C15 Ti1 72.30(19) . . ?
C14 C15 Ti1 72.63(19) . . ?
C20 C15 Ti1 121.9(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 107.7(3) . . ?
C25 C21 C26 126.2(3) . . ?
C22 C21 C26 126.1(3) . . ?
C25 C21 Ti2 73.26(18) . . ?
C22 C21 Ti2 72.37(18) . . ?
C26 C21 Ti2 120.5(2) . . ?
C21 C22 C23 108.5(3) . . ?
C21 C22 C27 126.1(3) . . ?
C23 C22 C27 125.3(3) . . ?
C21 C22 Ti2 73.31(18) . . ?
C23 C22 Ti2 73.76(18) . . ?
C27 C22 Ti2 121.9(2) . . ?
C22 C23 C24 107.5(3) . . ?
C22 C23 C28 125.5(3) . . ?
C24 C23 C28 127.0(3) . . ?
C22 C23 Ti2 71.99(18) . . ?
C24 C23 Ti2 73.50(18) . . ?
C28 C23 Ti2 120.6(2) . . ?
C25 C24 C23 107.8(3) . . ?
C25 C24 C29 124.7(3) . . ?
C23 C24 C29 127.4(3) . . ?
C25 C24 Ti2 72.25(18) . . ?
C23 C24 Ti2 72.37(19) . . ?
C29 C24 Ti2 124.4(2) . . ?
C21 C25 C24 108.5(3) . . ?
C21 C25 C30 126.1(3) . . ?
C24 C25 C30 125.3(3) . . ?
C21 C25 Ti2 72.74(18) . . ?
C24 C25 Ti2 73.70(19) . . ?
C30 C25 Ti2 120.9(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C31 C32 107.8(3) . . ?
C35 C31 C36 125.5(3) . . ?
C32 C31 C36 126.7(3) . . ?
C35 C31 Ti3 73.40(18) . . ?
C32 C31 Ti3 73.69(18) . . ?
C36 C31 Ti3 120.5(2) . . ?
C33 C32 C31 108.1(3) . . ?
C33 C32 C37 125.6(3) . . ?
C31 C32 C37 126.2(3) . . ?
C33 C32 Ti3 74.22(18) . . ?
C31 C32 Ti3 72.15(18) . . ?
C37 C32 Ti3 121.9(2) . . ?
C32 C33 C34 108.4(3) . . ?
C32 C33 C38 125.3(3) . . ?
C34 C33 C38 126.3(3) . . ?
C32 C33 Ti3 72.24(19) . . ?
C34 C33 Ti3 73.38(19) . . ?
C38 C33 Ti3 121.9(2) . . ?
C33 C34 C35 107.3(3) . . ?
C33 C34 C39 126.2(3) . . ?
C35 C34 C39 126.5(3) . . ?
C33 C34 Ti3 73.09(19) . . ?
C35 C34 Ti3 71.49(19) . . ?
C39 C34 Ti3 123.0(2) . . ?
C31 C35 C34 108.4(3) . . ?
C31 C35 C40 124.1(3) . . ?
C34 C35 C40 127.5(3) . . ?
C31 C35 Ti3 72.65(18) . . ?
C34 C35 Ti3 74.52(19) . . ?
C40 C35 Ti3 121.8(2) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O41 C41A C41B 106.7(3) . . ?
O41 C41A H41A 110.4 . . ?
C41B C41A H41A 110.4 . . ?
O41 C41A H41B 110.4 . . ?
C41B C41A H41B 110.4 . . ?
H41A C41A H41B 108.6 . . ?
O42 C41B C41A 113.3(3) . . ?
O42 C41B H41C 108.9 . . ?
C41A C41B H41C 108.9 . . ?
O42 C41B H41D 108.9 . . ?
C41A C41B H41D 108.9 . . ?
H41C C41B H41D 107.7 . . ?
O42 C42A C42B 108.3(3) . . ?
O42 C42A H42A 110 . . ?
C42B C42A H42A 110 . . ?
O42 C42A H42B 110 . . ?
C42B C42A H42B 110 . . ?
H42A C42A H42B 108.4 . . ?
O43 C42B C42A 107.0(3) . . ?
O43 C42B H42C 110.3 . . ?
C42A C42B H42C 110.3 . . ?
O43 C42B H42D 110.3 . . ?
C42A C42B H42D 110.3 . . ?
H42C C42B H42D 108.6 . . ?
O43 C52 C53 125.3(3) . . ?
O43 C52 C51 115.1(3) . . ?
C53 C52 C51 119.6(3) . . ?
O44 C51 C56 124.6(3) . . ?
O44 C51 C52 115.6(3) . . ?
C56 C51 C52 119.8(3) . . ?
C51 C56 C55 119.6(4) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C54 C55 C56 120.5(4) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C54 C53 120.1(4) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C52 C53 C54 120.2(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
O44 C44A C44B 107.7(3) . . ?
O44 C44A H44A 110.2 . . ?
C44B C44A H44A 110.2 . . ?
O44 C44A H44B 110.2 . . ?
C44B C44A H44B 110.2 . . ?
H44A C44A H44B 108.5 . . ?
O45 C44B C44A 108.8(3) . . ?
O45 C44B H44C 109.9 . . ?
C44A C44B H44C 109.9 . . ?
O45 C44B H44D 109.9 . . ?
C44A C44B H44D 109.9 . . ?
H44C C44B H44D 108.3 . . ?
O45 C45A C45B 107.2(3) . . ?
O45 C45A H45A 110.3 . . ?
C45B C45A H45A 110.3 . . ?
O45 C45A H45B 110.3 . . ?
C45B C45A H45B 110.3 . . ?
H45A C45A H45B 108.5 . . ?
O46 C45B C45A 110.9(3) . . ?
O46 C45B H45C 109.5 . . ?
C45A C45B H45C 109.5 . . ?
O46 C45B H45D 109.5 . . ?
C45A C45B H45D 109.5 . . ?
H45C C45B H45D 108.1 . . ?
O46 C61 C66 125.7(3) . . ?
O46 C61 C62 114.7(3) . . ?
C66 C61 C62 119.6(3) . . ?
O41 C62 C63 125.1(3) . . ?
O41 C62 C61 115.0(3) . . ?
C63 C62 C61 119.9(3) . . ?
C62 C63 C64 120.1(4) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C65 C64 C63 120.4(4) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 119.9(4) . . ?
C64 C65 H65 120 . . ?
C66 C65 H65 120 . . ?
C61 C66 C65 120.1(4) . . ?
C61 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
O45 K1 N12 144.64(8) . . ?
O45 K1 O46 58.40(7) . . ?
N12 K1 O46 111.42(8) . . ?
O45 K1 O42 133.63(7) . . ?
N12 K1 O42 80.88(7) . . ?
O46 K1 O42 106.09(7) . . ?
O45 K1 O44 56.91(7) . . ?
N12 K1 O44 138.14(8) . . ?
O46 K1 O44 109.03(7) . . ?
O42 K1 O44 98.01(7) . . ?
O45 K1 N23 101.63(8) . . ?
N12 K1 N23 61.20(8) . . ?
O46 K1 N23 137.08(8) . . ?
O42 K1 N23 113.41(8) . . ?
O44 K1 N23 81.92(8) . . ?
O45 K1 N13 83.59(7) . . ?
N12 K1 N13 61.07(7) . . ?
O46 K1 N13 79.28(7) . . ?
O42 K1 N13 140.05(7) . . ?
O44 K1 N13 118.00(7) . . ?
N23 K1 N13 59.83(8) . . ?
O45 K1 O41 98.53(7) . . ?
N12 K1 O41 96.58(7) . . ?
O46 K1 O41 50.21(6) . . ?
O42 K1 O41 56.16(6) . . ?
O44 K1 O41 117.64(7) . . ?
N23 K1 O41 157.63(8) . . ?
N13 K1 O41 113.51(7) . . ?
O45 K1 O43 96.36(6) . . ?
N12 K1 O43 115.55(7) . . ?
O46 K1 O43 120.58(6) . . ?
O42 K1 O43 51.16(6) . . ?
O44 K1 O43 47.00(6) . . ?
N23 K1 O43 97.60(8) . . ?
N13 K1 O43 156.64(7) . . ?
O41 K1 O43 89.66(6) . . ?
O45 K1 Ti1 113.85(5) . . ?
N12 K1 Ti1 31.40(6) . . ?
O46 K1 Ti1 90.21(5) . . ?
O42 K1 Ti1 109.18(5) . . ?
O44 K1 Ti1 140.89(5) . . ?
N23 K1 Ti1 61.88(6) . . ?
N13 K1 Ti1 30.99(5) . . ?
O41 K1 Ti1 100.95(5) . . ?
O43 K1 Ti1 145.70(5) . . ?
O45 K1 Ti2 130.42(5) . . ?
N12 K1 Ti2 30.80(6) . . ?
O46 K1 Ti2 134.79(5) . . ?
O42 K1 Ti2 92.65(5) . . ?
O44 K1 Ti2 108.49(5) . . ?
N23 K1 Ti2 31.50(6) . . ?
N13 K1 Ti2 61.19(5) . . ?
O41 K1 Ti2 126.19(5) . . ?
O43 K1 Ti2 103.37(5) . . ?
Ti1 K1 Ti2 44.583(16) . . ?
O45 K1 Ti3 88.03(5) . . ?
N12 K1 Ti3 61.18(6) . . ?
O46 K1 Ti3 106.57(5) . . ?
O42 K1 Ti3 136.76(5) . . ?
O44 K1 Ti3 97.31(5) . . ?
N23 K1 Ti3 30.82(6) . . ?
N13 K1 Ti3 29.77(5) . . ?
O41 K1 Ti3 142.04(5) . . ?
O43 K1 Ti3 126.95(5) . . ?
Ti1 K1 Ti3 43.781(16) . . ?
Ti2 K1 Ti3 44.113(16) . . ?
Ti2 N1 Ti3 93.34(11) . . ?
Ti2 N1 Ti1 92.05(11) . . ?
Ti3 N1 Ti1 91.06(11) . . ?
Ti2 N12 Ti1 93.51(12) . . ?
Ti2 N12 K1 98.02(11) . . ?
Ti1 N12 K1 96.52(10) . . ?
Ti2 N12 H12 118(3) . . ?
Ti1 N12 H12 125(3) . . ?
K1 N12 H12 120(3) . . ?
Ti3 N13 Ti1 94.53(12) . . ?
Ti3 N13 K1 97.06(10) . . ?
Ti1 N13 K1 93.06(10) . . ?
Ti2 N23 Ti3 92.51(13) . . ?
Ti2 N23 K1 94.38(11) . . ?
Ti3 N23 K1 96.85(12) . . ?
Ti2 N23 H23 130(4) . . ?
Ti3 N23 H23 126(4) . . ?
K1 N23 H23 109(4) . . ?
C62 O41 C41A 117.2(3) . . ?
C62 O41 K1 121.21(19) . . ?
C41A O41 K1 117.9(2) . . ?
C42A O42 C41B 113.8(3) . . ?
C42A O42 K1 125.19(19) . . ?
C41B O42 K1 105.1(2) . . ?
C52 O43 C42B 117.0(3) . . ?
C52 O43 K1 105.17(19) . . ?
C42B O43 K1 113.34(19) . . ?
C51 O44 C44A 116.7(3) . . ?
C51 O44 K1 115.06(18) . . ?
C44A O44 K1 109.57(19) . . ?
C44B O45 C45A 112.9(3) . . ?
C44B O45 K1 121.53(19) . . ?
C45A O45 K1 120.69(19) . . ?
C61 O46 C45B 118.4(3) . . ?
C61 O46 K1 125.97(19) . . ?
C45B O46 K1 103.9(2) . . ?
N13 Ti1 N12 105.05(12) . . ?
N13 Ti1 N1 86.48(11) . . ?
N12 Ti1 N1 86.35(11) . . ?
N13 Ti1 C12 112.68(12) . . ?
N12 Ti1 C12 141.75(12) . . ?
N1 Ti1 C12 101.65(11) . . ?
N13 Ti1 C11 146.34(12) . . ?
N12 Ti1 C11 107.79(12) . . ?
N1 Ti1 C11 102.67(11) . . ?
C12 Ti1 C11 34.00(11) . . ?
N13 Ti1 C14 106.71(12) . . ?
N12 Ti1 C14 107.62(12) . . ?
N1 Ti1 C14 156.87(11) . . ?
C12 Ti1 C14 55.98(12) . . ?
C11 Ti1 C14 56.00(11) . . ?
N13 Ti1 C13 93.10(12) . . ?
N12 Ti1 C13 141.18(12) . . ?
N1 Ti1 C13 129.48(12) . . ?
C12 Ti1 C13 33.63(12) . . ?
C11 Ti1 C13 55.99(11) . . ?
C14 Ti1 C13 33.59(12) . . ?
N13 Ti1 C15 140.37(12) . . ?
N12 Ti1 C15 90.39(12) . . ?
N1 Ti1 C15 131.49(11) . . ?
C12 Ti1 C15 56.26(11) . . ?
C11 Ti1 C15 33.75(11) . . ?
C14 Ti1 C15 33.85(12) . . ?
C13 Ti1 C15 56.03(12) . . ?
N13 Ti1 Ti3 42.69(8) . . ?
N12 Ti1 Ti3 93.86(9) . . ?
N1 Ti1 Ti3 44.12(8) . . ?
C12 Ti1 Ti3 118.00(9) . . ?
C11 Ti1 Ti3 139.79(8) . . ?
C14 Ti1 Ti3 147.52(9) . . ?
C13 Ti1 Ti3 121.53(9) . . ?
C15 Ti1 Ti3 173.49(9) . . ?
N13 Ti1 Ti2 93.86(9) . . ?
N12 Ti1 Ti2 43.12(8) . . ?
N1 Ti1 Ti2 43.55(8) . . ?
C12 Ti1 Ti2 136.04(9) . . ?
C11 Ti1 Ti2 115.22(8) . . ?
C14 Ti1 Ti2 148.90(10) . . ?
C13 Ti1 Ti2 169.66(9) . . ?
C15 Ti1 Ti2 120.64(9) . . ?
Ti3 Ti1 Ti2 60.52(2) . . ?
N13 Ti1 K1 55.94(8) . . ?
N12 Ti1 K1 52.08(8) . . ?
N1 Ti1 K1 99.12(8) . . ?
C12 Ti1 K1 155.61(9) . . ?
C11 Ti1 K1 149.20(9) . . ?
C14 Ti1 K1 104.01(8) . . ?
C13 Ti1 K1 121.98(9) . . ?
C15 Ti1 K1 116.37(8) . . ?
Ti3 Ti1 K1 70.13(2) . . ?
Ti2 Ti1 K1 68.35(2) . . ?
N12 Ti2 N1 87.45(11) . . ?
N12 Ti2 N23 102.94(12) . . ?
N1 Ti2 N23 86.96(12) . . ?
N12 Ti2 C22 101.96(12) . . ?
N1 Ti2 C22 112.83(11) . . ?
N23 Ti2 C22 148.72(13) . . ?
N12 Ti2 C21 91.72(12) . . ?
N1 Ti2 C21 145.86(11) . . ?
N23 Ti2 C21 126.24(12) . . ?
C22 Ti2 C21 34.32(11) . . ?
N12 Ti2 C25 115.16(12) . . ?
N1 Ti2 C25 155.91(12) . . ?
N23 Ti2 C25 95.33(12) . . ?
C22 Ti2 C25 56.67(11) . . ?
C21 Ti2 C25 34.00(11) . . ?
N12 Ti2 C23 135.41(12) . . ?
N1 Ti2 C23 101.70(11) . . ?
N23 Ti2 C23 120.90(13) . . ?
C22 Ti2 C23 34.26(11) . . ?
C21 Ti2 C23 56.96(11) . . ?
C25 Ti2 C23 56.75(11) . . ?
N12 Ti2 C24 147.65(12) . . ?
N1 Ti2 C24 122.01(12) . . ?
N23 Ti2 C24 92.54(13) . . ?
C22 Ti2 C24 56.66(11) . . ?
C21 Ti2 C24 56.64(12) . . ?
C25 Ti2 C24 34.05(12) . . ?
C23 Ti2 C24 34.13(11) . . ?
N12 Ti2 Ti1 43.38(8) . . ?
N1 Ti2 Ti1 44.40(8) . . ?
N23 Ti2 Ti1 92.78(10) . . ?
C22 Ti2 Ti1 118.39(8) . . ?
C21 Ti2 Ti1 128.89(9) . . ?
C25 Ti2 Ti1 158.45(9) . . ?
C23 Ti2 Ti1 133.19(9) . . ?
C24 Ti2 Ti1 165.00(9) . . ?
N12 Ti2 Ti3 93.08(9) . . ?
N1 Ti2 Ti3 43.41(8) . . ?
N23 Ti2 Ti3 43.85(9) . . ?
C22 Ti2 Ti3 151.68(8) . . ?
C21 Ti2 Ti3 169.88(8) . . ?
C25 Ti2 Ti3 136.26(8) . . ?
C23 Ti2 Ti3 123.43(8) . . ?
C24 Ti2 Ti3 117.14(9) . . ?
Ti1 Ti2 Ti3 59.39(2) . . ?
N12 Ti2 K1 51.17(8) . . ?
N1 Ti2 K1 98.63(8) . . ?
N23 Ti2 K1 54.13(9) . . ?
C22 Ti2 K1 138.28(8) . . ?
C21 Ti2 K1 107.28(8) . . ?
C25 Ti2 K1 102.12(8) . . ?
C23 Ti2 K1 158.80(8) . . ?
C24 Ti2 K1 126.85(8) . . ?
Ti1 Ti2 K1 67.07(2) . . ?
Ti3 Ti2 K1 69.30(2) . . ?
N13 Ti3 N1 87.28(11) . . ?
N13 Ti3 N23 103.79(12) . . ?
N1 Ti3 N23 86.59(12) . . ?
N13 Ti3 C31 94.34(12) . . ?
N1 Ti3 C31 124.38(11) . . ?
N23 Ti3 C31 145.06(12) . . ?
N13 Ti3 C35 102.26(12) . . ?
N1 Ti3 C35 155.93(11) . . ?
N23 Ti3 C35 111.89(12) . . ?
C31 Ti3 C35 33.95(11) . . ?
N13 Ti3 C32 119.30(12) . . ?
N1 Ti3 C32 99.74(11) . . ?
N23 Ti3 C32 136.60(13) . . ?
C31 Ti3 C32 34.16(11) . . ?
C35 Ti3 C32 56.29(11) . . ?
N13 Ti3 C33 150.38(12) . . ?
N1 Ti3 C33 106.03(11) . . ?
N23 Ti3 C33 103.33(12) . . ?
C31 Ti3 C33 56.21(12) . . ?
C35 Ti3 C33 56.05(11) . . ?
C32 Ti3 C33 33.54(12) . . ?
N13 Ti3 C34 134.77(12) . . ?
N1 Ti3 C34 136.90(12) . . ?
N23 Ti3 C34 90.54(12) . . ?
C31 Ti3 C34 56.37(12) . . ?
C35 Ti3 C34 33.99(12) . . ?
C32 Ti3 C34 55.95(11) . . ?
C33 Ti3 C34 33.53(11) . . ?
N13 Ti3 Ti1 42.78(8) . . ?
N1 Ti3 Ti1 44.82(8) . . ?
N23 Ti3 Ti1 93.20(9) . . ?
C31 Ti3 Ti1 119.69(9) . . ?
C35 Ti3 Ti1 142.52(9) . . ?
C32 Ti3 Ti1 121.40(9) . . ?
C33 Ti3 Ti1 145.97(9) . . ?
C34 Ti3 Ti1 176.03(9) . . ?
N13 Ti3 Ti2 93.55(8) . . ?
N1 Ti3 Ti2 43.25(8) . . ?
N23 Ti3 Ti2 43.64(9) . . ?
C31 Ti3 Ti2 164.89(8) . . ?
C35 Ti3 Ti2 154.21(9) . . ?
C32 Ti3 Ti2 131.30(8) . . ?
C33 Ti3 Ti2 114.41(8) . . ?
C34 Ti3 Ti2 123.82(9) . . ?
Ti1 Ti3 Ti2 60.08(2) . . ?
N13 Ti3 K1 53.16(8) . . ?
N1 Ti3 K1 96.23(8) . . ?
N23 Ti3 K1 52.33(9) . . ?
C31 Ti3 K1 128.17(8) . . ?
C35 Ti3 K1 107.21(8) . . ?
C32 Ti3 K1 162.04(8) . . ?
C33 Ti3 K1 146.28(9) . . ?
C34 Ti3 K1 115.51(8) . . ?
Ti1 Ti3 K1 66.09(2) . . ?
Ti2 Ti3 K1 66.59(2) . . ?


