# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_Ti10
_database_code_depnum_ccdc_archive 'CCDC 2322179'
loop_
_audit_author_name
_audit_author_address
'Hou Jinle'
;Liaocheng university
China
;
_audit_update_record             
;
2023-12-27 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H167 N4 O36 S Ti10'
_chemical_formula_sum            'C80 H167 N4 O36 S Ti10'
_chemical_formula_weight         2272.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         TiSCNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.5980(5)
_cell_length_b                   18.4583(6)
_cell_length_c                   20.9945(7)
_cell_angle_alpha                74.614(3)
_cell_angle_beta                 75.671(3)
_cell_angle_gamma                74.331(3)
_cell_volume                     5863.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22408
_cell_measurement_temperature    213.00(10)
_cell_measurement_theta_max      75.9530
_cell_measurement_theta_min      2.9770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2398
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63279
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      213.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 178.00   1.00    2.00    --  105.98  15.00  60.00   86
  2  ω     94.00 178.00   1.00    2.00    --  105.98  30.00 -60.00   84
  3  ω    105.00 131.00   1.00    2.00    --  105.98  90.00 -86.00   26
  4  ω    139.00 170.00   1.00    2.00    --  105.98  90.00 -86.00   31
  5  ω    -76.00  19.00   1.00    0.25    --  -48.21  90.00 -86.00   95
  6  ω    -66.00 -21.00   1.00    2.00    --  -91.75 125.00-150.00   45
  7  ω    -25.00  27.00   1.00    0.25    --  -48.21  19.00-150.00   52
  8  ω    -22.00  27.00   1.00    0.25    --  -48.21  19.00 -90.00   49
  9  ω    -79.00 -36.00   1.00    2.00    --  -91.75  90.00 -86.00   43
 10  ω    -69.00 -21.00   1.00    2.00    --  -91.75  61.00 120.00   48
 11  ω    -49.00 -20.00   1.00    2.00    --  -91.75  45.00 120.00   29
 12  ω   -119.00 -73.00   1.00    0.25    --  -48.21-125.00-150.00   46
 13  ω   -120.00 -73.00   1.00    0.25    --  -48.21-125.00 -90.00   47
 14  ω   -166.00 -79.00   1.00    2.00    --  -91.75 -30.00-150.00   87
 15  ω   -159.00 -85.00   1.00    2.00    --  -91.75 -94.00  30.00   74
 16  ω   -140.00 -79.00   1.00    2.00    --  -91.75 -90.00 159.00   61
 17  ω    -17.00  27.00   1.00    0.25    --   48.21 -19.00-120.00   44
 18  ω     34.00 112.00   1.00    2.00    --  105.98-125.00 -30.00   78
 19  ω     33.00 106.00   1.00    2.00    --  105.98 -94.00 -30.00   73
 20  ω     33.00 105.00   1.00    2.00    --  105.98 -77.00 -30.00   72
 21  ω     37.00  96.00   1.00    2.00    --  105.98 -94.00-150.00   59
 22  ω     34.00 104.00   1.00    2.00    --  105.98 -94.00-120.00   70
 23  ω     45.00 112.00   1.00    2.00    --  105.98-125.00  90.00   67
 24  ω     35.00 104.00   1.00    2.00    --  105.98 -94.00 120.00   69
 25  ω     33.00  62.00   1.00    2.00    --  105.98 -94.00  90.00   29
 26  ω    -20.00  54.00   1.00    0.25    --   48.21 -90.00 159.00   74
 27  ω     43.00 103.00   1.00    2.00    --  105.98 -90.00 159.00   60
 28  ω     70.00 102.00   1.00    2.00    --  105.98 -94.00  90.00   32
 29  ω     33.00  71.00   1.00    2.00    --  105.98 -61.00 150.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0596833000
_diffrn_orient_matrix_UB_12      0.0380638000
_diffrn_orient_matrix_UB_13      0.0566406000
_diffrn_orient_matrix_UB_21      -0.0116272000
_diffrn_orient_matrix_UB_22      -0.0798010000
_diffrn_orient_matrix_UB_23      0.0424650000
_diffrn_orient_matrix_UB_31      0.0770788000
_diffrn_orient_matrix_UB_32      -0.0072910000
_diffrn_orient_matrix_UB_33      0.0315650000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16260
_reflns_number_total             20665
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1448
_refine_ls_number_reflns         20665
_refine_ls_number_restraints     691
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0968P)²+5.6909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C80-C79 = C96-C79 = C81-C79 = C79-C91
 1.5 with sigma of 0.01
 C97-C78 = C78-C76 = C77-C76 = C97-C77
 1.5 with sigma of 0.01
 O30-C76 = O30-C97
 1.45 with sigma of 0.01
 C78-C77
 2.5 with sigma of 0.01
 C90-C65 = C90-C66 = C99-C64 = C64-C100
 1.55 with sigma of 0.01
 C101-C102
 2.55 with sigma of 0.01
 C97-C101 = C97-C102 = C77-C76 = C78-C76
 1.55 with sigma of 0.01
 C29-C28 = C89-C94 = C28-C27 = C93-C89
 1.5 with sigma of 0.01
 C20-C19 = C40-C22 = C88-C22 = C19-C21
 1.5 with sigma of 0.01
 C96-C91
 2.5 with sigma of 0.01
 C88-C40
 2.5 with sigma of 0.01
 C98-C37 = C18-C16 = C37-C85 = C17-C16
 1.5 with sigma of 0.01
 C87-C86 = C12-C10 = C11-C10 = C86-C92
 1.5 with sigma of 0.01
 C62-C61 = C61-C23 = C63-C61 = C61-C95
 1.5 with sigma of 0.01
 O29-C91
 2.5 with sigma of 0.01
 C96-O29
 2.5 with sigma of 0.01
 C69-C68
 2.5 with sigma of 0.01
 C67-C69 = C68-C67
 1.5 with sigma of 0.01
 C9-C8
 2.5 with sigma of 0.01
 C8-C7 = C9-C7
 1.5 with sigma of 0.01
 C93-C94
 2.5 with sigma of 0.01
 O14-C88
 2.5 with sigma of 0.01
 O14-C40
 2.5 with sigma of 0.01
 O14-C22
 1.45 with sigma of 0.01
 O16-C94
 2.35 with sigma of 0.01
 O16-C89
 1.45 with sigma of 0.01
 O16-C93
 2.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O29 \\sim C79 \\sim C80 \\sim C81 \\sim C91 \\sim C96: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O26 \\sim C70 \\sim C71 \\sim C72: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
O16 \\sim C27 \\sim C28 \\sim C29 \\sim C89 \\sim C93 \\sim C94: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O14 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C40 \\sim C88: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O20 \\sim C24 \\sim C25 \\sim C26: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
O13 \\sim C16 \\sim C17 \\sim C18 \\sim C37 \\sim C85 \\sim C98: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O11 \\sim C10 \\sim C11 \\sim C12 \\sim C86 \\sim C87 \\sim C92: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O25 \\sim C61 \\sim C62 \\sim C63 \\sim C23 \\sim C95: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O31 \\sim C67 \\sim C68 \\sim C69: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
O28 \\sim C73 \\sim C74 \\sim C75: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
O24 \\sim C82 \\sim C83 \\sim C84: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
O10 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
C64 \\sim C99 \\sim C66 \\sim C65 \\sim C100 \\sim C90 \\sim O27: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C76 \\sim C77 \\sim C78 \\sim C97 \\sim C101 \\sim C102 \\sim O30: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
4. Others
 Sof(C89)=Sof(H89)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94A)=
 Sof(H94B)=Sof(H94C)=1-FVAR(1)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C22)=Sof(H22)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C88)=Sof(H88A)=
 Sof(H88B)=Sof(H88C)=1-FVAR(2)
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=FVAR(2)
 Sof(C37)=Sof(H37)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C98)=Sof(H98A)=
 Sof(H98B)=Sof(H98C)=1-FVAR(3)
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=FVAR(3)
 Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C92)=Sof(H92A)=
 Sof(H92B)=Sof(H92C)=1-FVAR(4)
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=FVAR(4)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=
 1-FVAR(5)
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 FVAR(5)
 Sof(H61A)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C95)=Sof(H95A)=Sof(H95B)=
 Sof(H95C)=1-FVAR(6)
 Sof(H61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=
 Sof(H63C)=FVAR(6)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C90)=Sof(H90)=1-FVAR(7)
 Sof(C64)=Sof(H64)=Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C99)=Sof(H99A)=
 Sof(H99B)=Sof(H99C)=FVAR(7)
 Sof(C97)=Sof(H97)=Sof(C101)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C102)=Sof(H10G)=
 Sof(H10H)=Sof(H10I)=1-FVAR(8)
 Sof(C76)=Sof(H76)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=
 Sof(H78B)=Sof(H78C)=FVAR(8)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C16(H16), C19(H19), C26(H26), C28(H28), C30(H30),
 C33(H33), C36(H36), C41(H41), C52(H52), C55(H55), C58(H58), C61(H61),
 C61(H61A), C64(H64), C67(H67), C70(H70), C73(H73), C76(H76), C82(H82),
 C22(H22), C37(H37), C86(H86), C89(H89), C90(H90), C97(H97)
5.b Me refined with riding coordinates:
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,
 H74C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C23(H23A,H23B,H23C), C40(H40A,H40B,H40C),
 C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C91(H91A,H91B,
 H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C), C100(H10A,H10B,H10C),
 C99(H99A,H99B,H99C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 1.10403(4) 0.34686(4) 0.71800(4) 0.03980(17) Uani 1 1 d . . . . .
Ti2 Ti 0.99161(5) 0.22288(4) 0.77879(4) 0.04291(18) Uani 1 1 d . . . . .
Ti3 Ti 0.98743(4) 0.28629(4) 0.62629(3) 0.03395(15) Uani 1 1 d . . . . .
Ti4 Ti 0.84409(5) 0.19276(5) 0.68454(4) 0.0515(2) Uani 1 1 d . . . . .
Ti5 Ti 0.84164(5) 0.26541(4) 0.53150(4) 0.04370(18) Uani 1 1 d . . . . .
Ti6 Ti 0.67148(4) 0.71445(4) 0.92806(4) 0.03819(17) Uani 1 1 d . . . . .
Ti7 Ti 0.62500(5) 0.81134(4) 0.78917(4) 0.04438(18) Uani 1 1 d . . . . .
Ti8 Ti 0.48893(4) 0.71477(4) 0.86557(3) 0.03300(15) Uani 1 1 d . . . . .
Ti9 Ti 0.45922(5) 0.77585(5) 0.71604(4) 0.04545(19) Uani 1 1 d . . . . .
Ti10 Ti 0.33073(5) 0.67069(5) 0.79827(4) 0.04501(18) Uani 1 1 d . . . . .
S1 S 0.81941(6) 0.51687(5) 0.78721(5) 0.0399(2) Uani 1 1 d . . . . .
O1 O 0.70162(16) 0.62331(15) 0.86960(13) 0.0402(6) Uani 1 1 d . . . . .
O2 O 0.58208(16) 0.62247(15) 0.83683(13) 0.0386(6) Uani 1 1 d . . . . .
O3 O 0.97189(16) 0.41832(15) 0.72278(14) 0.0413(6) Uani 1 1 d . . . . .
O4 O 0.90560(16) 0.38264(14) 0.65807(13) 0.0388(6) Uani 1 1 d . . . . .
O5 O 0.33988(18) 0.62556(18) 0.89235(15) 0.0502(7) Uani 1 1 d . . . . .
O6 O 0.58683(16) 0.65654(16) 0.98918(13) 0.0415(6) Uani 1 1 d . . . . .
O7 O 0.57956(15) 0.75525(14) 0.87573(13) 0.0359(5) Uani 1 1 d . . . . .
O8 O 0.42783(17) 0.70529(16) 0.79984(13) 0.0424(6) Uani 1 1 d . . . . .
O9 O 0.53024(17) 0.78575(16) 0.76992(14) 0.0438(6) Uani 1 1 d . . . . .
O10 O 0.5273(3) 0.7308(3) 0.65072(18) 0.0788(10) Uani 1 1 d . U . . .
O11 O 0.3498(3) 0.5858(2) 0.7673(2) 0.0757(9) Uani 1 1 d . U . . .
O12 O 0.34868(19) 0.75064(19) 0.71306(15) 0.0550(8) Uani 1 1 d . . . . .
O13 O 0.2177(2) 0.7024(3) 0.82083(19) 0.0754(10) Uani 1 1 d . U . . .
O14 O 0.4242(3) 0.8749(2) 0.6812(2) 0.0870(11) Uani 1 1 d D U . . .
O15 O 0.40905(16) 0.78793(15) 0.90146(14) 0.0416(6) Uani 1 1 d . . . . .
O16 O 0.5951(3) 0.9112(2) 0.7856(2) 0.0865(12) Uani 1 1 d D U . . .
O17 O 0.64906(19) 0.78877(17) 0.97459(16) 0.0531(7) Uani 1 1 d . . . . .
O18 O 0.72202(17) 0.77622(16) 0.83994(16) 0.0492(7) Uani 1 1 d . . . . .
O19 O 0.76150(17) 0.65373(16) 0.96443(15) 0.0447(6) Uani 1 1 d . . . . .
O20 O 0.6974(3) 0.7919(3) 0.7141(2) 0.0888(12) Uani 1 1 d . U . . .
O21 O 1.05159(19) 0.28738(17) 0.80697(13) 0.0482(7) Uani 1 1 d . . . . .
O22 O 1.12430(19) 0.42940(17) 0.73679(15) 0.0482(7) Uani 1 1 d . . . . .
O23 O 1.21101(18) 0.28829(17) 0.71555(16) 0.0513(7) Uani 1 1 d . . . . .
O24 O 0.9005(3) 0.2417(3) 0.84275(19) 0.0867(12) Uani 1 1 d . U . . .
O25 O 1.0500(3) 0.1287(2) 0.8047(2) 0.0806(11) Uani 1 1 d . U . . .
O26 O 0.8744(4) 0.0906(3) 0.7085(3) 0.1204(15) Uani 1 1 d . U . . .
O27 O 1.06568(18) 0.21166(16) 0.59179(14) 0.0465(6) Uani 1 1 d . U . . .
O28 O 0.7950(2) 0.1863(2) 0.60700(17) 0.0644(9) Uani 1 1 d . U . . .
O29 O 0.7485(3) 0.2295(4) 0.7352(2) 0.1116(16) Uani 1 1 d D U . . .
O30 O 0.7455(2) 0.3299(2) 0.5144(2) 0.0849(10) Uani 1 1 d D U . . .
O31 O 0.8778(2) 0.2083(2) 0.46897(17) 0.0629(8) Uani 1 1 d . U . . .
O32 O 0.9228(2) 0.33108(18) 0.48680(15) 0.0537(8) Uani 1 1 d . . . . .
O33 O 1.11762(17) 0.38939(16) 0.61954(14) 0.0433(6) Uani 1 1 d . . . . .
O34 O 0.88602(17) 0.26445(16) 0.60668(13) 0.0422(6) Uani 1 1 d . . . . .
O35 O 0.93139(18) 0.21554(16) 0.71401(14) 0.0446(6) Uani 1 1 d . . . . .
O36 O 1.04930(16) 0.27709(14) 0.69575(12) 0.0375(6) Uani 1 1 d . . . . .
N1 N 0.51966(18) 0.65051(17) 0.96736(15) 0.0347(7) Uani 1 1 d . . . . .
N2 N 0.40242(19) 0.63332(18) 0.91991(16) 0.0377(7) Uani 1 1 d . . . . .
N3 N 1.07201(19) 0.37142(17) 0.58284(16) 0.0363(7) Uani 1 1 d . . . . .
N4 N 0.9757(2) 0.34622(18) 0.51944(16) 0.0389(7) Uani 1 1 d . . . . .
C1 C 0.6835(3) 0.5251(3) 0.7476(3) 0.0619(13) Uani 1 1 d . . . . .
H1 H 0.626265 0.537612 0.742813 0.074 Uiso 1 1 calc R U . . .
C2 C 0.7487(3) 0.4777(3) 0.7107(3) 0.0601(13) Uani 1 1 d . . . . .
H2 H 0.739985 0.455605 0.678075 0.072 Uiso 1 1 calc R U . . .
C3 C 0.8257(2) 0.4673(2) 0.72727(19) 0.0360(8) Uani 1 1 d . . . . .
C4 C 0.7118(2) 0.5511(2) 0.79076(19) 0.0369(8) Uani 1 1 d . . . . .
C5 C 0.6617(2) 0.6031(2) 0.83603(18) 0.0355(8) Uani 1 1 d . . . . .
C6 C 0.9081(2) 0.4196(2) 0.70111(18) 0.0369(8) Uani 1 1 d . . . . .
C7 C 0.5407(4) 0.7182(4) 0.5863(3) 0.0906(12) Uani 1 1 d D U . . .
H7 H 0.492877 0.694695 0.588266 0.109 Uiso 1 1 calc R U . . .
C8 C 0.5293(5) 0.7869(4) 0.5322(3) 0.1084(19) Uani 1 1 d D U . . .
H8A H 0.572459 0.815391 0.527484 0.163 Uiso 1 1 calc R U . . .
H8B H 0.473198 0.819230 0.542994 0.163 Uiso 1 1 calc R U . . .
H8C H 0.534608 0.771570 0.490334 0.163 Uiso 1 1 calc R U . . .
C9 C 0.6169(5) 0.6562(4) 0.5732(3) 0.1044(19) Uani 1 1 d D U . . .
H9A H 0.625910 0.650720 0.527109 0.157 Uiso 1 1 calc R U . . .
H9B H 0.608213 0.608129 0.603682 0.157 Uiso 1 1 calc R U . . .
H9C H 0.666404 0.669305 0.580183 0.157 Uiso 1 1 calc R U . . .
C10 C 0.4161(6) 0.5181(5) 0.7594(4) 0.0803(16) Uani 0.746(10) 1 d D U P A 1
H10 H 0.455975 0.512770 0.789269 0.096 Uiso 0.746(10) 1 calc R U P A 1
C11 C 0.4653(7) 0.5299(6) 0.6875(5) 0.102(3) Uani 0.746(10) 1 d D U P A 1
H11A H 0.428891 0.531485 0.657207 0.154 Uiso 0.746(10) 1 calc R U P A 1
H11B H 0.514629 0.487630 0.683310 0.154 Uiso 0.746(10) 1 calc R U P A 1
H11C H 0.483963 0.578001 0.675956 0.154 Uiso 0.746(10) 1 calc R U P A 1
C12 C 0.3779(8) 0.4498(5) 0.7823(6) 0.092(2) Uani 0.746(10) 1 d D U P A 1
H12A H 0.373096 0.432387 0.830699 0.137 Uiso 0.746(10) 1 calc R U P A 1
H12B H 0.413868 0.408914 0.760424 0.137 Uiso 0.746(10) 1 calc R U P A 1
H12C H 0.321789 0.463080 0.770980 0.137 Uiso 0.746(10) 1 calc R U P A 1
C13 C 0.2999(3) 0.7829(4) 0.6595(3) 0.0706(15) Uani 1 1 d . . . . .
H13 H 0.338212 0.804968 0.619009 0.085 Uiso 1 1 calc R U . . .
C14 C 0.2276(4) 0.8469(4) 0.6775(4) 0.094(2) Uani 1 1 d . . . . .
H14A H 0.187455 0.826522 0.715803 0.142 Uiso 1 1 calc R U . . .
H14B H 0.199178 0.871021 0.639563 0.142 Uiso 1 1 calc R U . . .
H14C H 0.249150 0.884757 0.689005 0.142 Uiso 1 1 calc R U . . .
C15 C 0.2733(5) 0.7194(4) 0.6431(3) 0.096(2) Uani 1 1 d . . . . .
H15A H 0.322713 0.678196 0.635314 0.145 Uiso 1 1 calc R U . . .
H15B H 0.248414 0.739264 0.603000 0.145 Uiso 1 1 calc R U . . .
H15C H 0.231613 0.699808 0.680452 0.145 Uiso 1 1 calc R U . . .
C16 C 0.1588(7) 0.7214(7) 0.8855(8) 0.0827(18) Uani 0.492(10) 1 d D U P B 1
H16 H 0.178203 0.694212 0.928336 0.099 Uiso 0.492(10) 1 calc R U P B 1
C17 C 0.1281(11) 0.8077(8) 0.8748(9) 0.101(3) Uani 0.492(10) 1 d D U P B 1
H17A H 0.176676 0.831448 0.863782 0.151 Uiso 0.492(10) 1 calc R U P B 1
H17B H 0.091131 0.821004 0.915611 0.151 Uiso 0.492(10) 1 calc R U P B 1
H17C H 0.096807 0.826037 0.838178 0.151 Uiso 0.492(10) 1 calc R U P B 1
C18 C 0.0780(7) 0.7071(11) 0.8758(9) 0.099(3) Uani 0.492(10) 1 d D U P B 1
H18A H 0.055354 0.747792 0.840611 0.148 Uiso 0.492(10) 1 calc R U P B 1
H18B H 0.036479 0.706338 0.917427 0.148 Uiso 0.492(10) 1 calc R U P B 1
H18C H 0.090109 0.657912 0.862932 0.148 Uiso 0.492(10) 1 calc R U P B 1
C19 C 0.4229(13) 0.9501(9) 0.6626(7) 0.106(2) Uani 0.471(11) 1 d D U P C 1
H19 H 0.477375 0.956106 0.669638 0.128 Uiso 0.471(11) 1 calc R U P C 1
C20 C 0.3547(13) 0.9865(10) 0.7127(9) 0.119(3) Uani 0.471(11) 1 d D U P C 1
H20A H 0.308404 1.019027 0.690818 0.178 Uiso 0.471(11) 1 calc R U P C 1
H20B H 0.377631 1.017441 0.731587 0.178 Uiso 0.471(11) 1 calc R U P C 1
H20C H 0.333477 0.946735 0.748420 0.178 Uiso 0.471(11) 1 calc R U P C 1
C21 C 0.4198(15) 0.9836(10) 0.5902(8) 0.131(4) Uani 0.471(11) 1 d D U P C 1
H21A H 0.450239 0.945118 0.563912 0.197 Uiso 0.471(11) 1 calc R U P C 1
H21B H 0.446334 1.027612 0.575184 0.197 Uiso 0.471(11) 1 calc R U P C 1
H21C H 0.360977 0.999910 0.584410 0.197 Uiso 0.471(11) 1 calc R U P C 1
C24 C 0.7269(7) 0.8731(6) 0.6101(5) 0.141(3) Uani 1 1 d . U . . .
H24A H 0.673751 0.910102 0.619171 0.211 Uiso 1 1 calc R U . . .
H24B H 0.743240 0.875106 0.562064 0.211 Uiso 1 1 calc R U . . .
H24C H 0.771040 0.885493 0.625472 0.211 Uiso 1 1 calc R U . . .
C25 C 0.7866(5) 0.7317(5) 0.6272(4) 0.114(2) Uani 1 1 d . U . . .
H25A H 0.840278 0.741552 0.629404 0.171 Uiso 1 1 calc R U . . .
H25B H 0.787963 0.727237 0.581933 0.171 Uiso 1 1 calc R U . . .
H25C H 0.777893 0.684038 0.658543 0.171 Uiso 1 1 calc R U . . .
C26 C 0.7158(5) 0.7962(5) 0.6453(3) 0.0987(16) Uani 1 1 d . U . . .
H26 H 0.664685 0.789219 0.633364 0.118 Uiso 1 1 calc R U . . .
C27 C 0.5573(9) 1.0477(5) 0.7498(7) 0.119(3) Uani 0.721(9) 1 d D U P D 1
H27A H 0.558701 1.036089 0.707029 0.179 Uiso 0.721(9) 1 calc R U P D 1
H27B H 0.581291 1.092461 0.741878 0.179 Uiso 0.721(9) 1 calc R U P D 1
H27C H 0.498863 1.058196 0.773716 0.179 Uiso 0.721(9) 1 calc R U P D 1
C28 C 0.6070(8) 0.9822(5) 0.7898(5) 0.0982(18) Uani 0.721(9) 1 d D U P D 1
H28 H 0.667368 0.982665 0.769038 0.118 Uiso 0.721(9) 1 calc R U P D 1
C29 C 0.6001(8) 0.9778(6) 0.8643(5) 0.108(2) Uani 0.721(9) 1 d D U P D 1
H29A H 0.540549 0.991243 0.885218 0.162 Uiso 0.721(9) 1 calc R U P D 1
H29B H 0.630243 1.013466 0.869604 0.162 Uiso 0.721(9) 1 calc R U P D 1
H29C H 0.625013 0.925845 0.885649 0.162 Uiso 0.721(9) 1 calc R U P D 1
C30 C 0.4070(4) 0.8531(3) 0.9263(3) 0.0804(17) Uani 1 1 d . . . . .
H30 H 0.461744 0.868369 0.904159 0.096 Uiso 1 1 calc R U . . .
C31 C 0.3416(6) 0.9177(4) 0.9021(5) 0.124(3) Uani 1 1 d . . . . .
H31A H 0.354208 0.930835 0.853282 0.185 Uiso 1 1 calc R U . . .
H31B H 0.340214 0.961673 0.919656 0.185 Uiso 1 1 calc R U . . .
H31C H 0.286561 0.903721 0.917091 0.185 Uiso 1 1 calc R U . . .
C32 C 0.4079(5) 0.8338(5) 0.9976(4) 0.106(3) Uani 1 1 d . . . . .
H32A H 0.356823 0.815727 1.022240 0.159 Uiso 1 1 calc R U . . .
H32B H 0.409621 0.879119 1.011889 0.159 Uiso 1 1 calc R U . . .
H32C H 0.457727 0.793645 1.006497 0.159 Uiso 1 1 calc R U . . .
C33 C 0.8091(3) 0.7851(3) 0.8141(3) 0.0690(15) Uani 1 1 d . . . . .
H33 H 0.809606 0.827077 0.773403 0.083 Uiso 1 1 calc R U . . .
C34 C 0.8398(4) 0.8086(4) 0.8666(4) 0.095(2) Uani 1 1 d . . . . .
H34A H 0.842710 0.766936 0.905993 0.142 Uiso 1 1 calc R U . . .
H34B H 0.800295 0.854173 0.879115 0.142 Uiso 1 1 calc R U . . .
H34C H 0.895840 0.819658 0.848046 0.142 Uiso 1 1 calc R U . . .
C35 C 0.8645(3) 0.7126(4) 0.7946(3) 0.0862(19) Uani 1 1 d . . . . .
H35A H 0.922255 0.719675 0.776618 0.129 Uiso 1 1 calc R U . . .
H35B H 0.842770 0.700576 0.760682 0.129 Uiso 1 1 calc R U . . .
H35C H 0.864338 0.670629 0.833865 0.129 Uiso 1 1 calc R U . . .
C36 C 0.8048(3) 0.5766(3) 0.9822(3) 0.0574(12) Uani 1 1 d . . . . .
H36 H 0.793489 0.546284 0.954197 0.069 Uiso 1 1 calc R U . . .
C38 C 0.7705(5) 0.5454(4) 1.0551(3) 0.0890(19) Uani 1 1 d . . . . .
H38A H 0.796682 0.491086 1.067131 0.134 Uiso 1 1 calc R U . . .
H38B H 0.709267 0.551798 1.061800 0.134 Uiso 1 1 calc R U . . .
H38C H 0.783638 0.573104 1.083152 0.134 Uiso 1 1 calc R U . . .
C39 C 0.9000(4) 0.5717(4) 0.9694(4) 0.092(2) Uani 1 1 d . . . . .
H39A H 0.911905 0.599703 0.997862 0.139 Uiso 1 1 calc R U . . .
H39B H 0.919325 0.593979 0.922588 0.139 Uiso 1 1 calc R U . . .
H39C H 0.929549 0.518127 0.979720 0.139 Uiso 1 1 calc R U . . .
C41 C 0.6672(4) 0.7942(4) 1.0360(3) 0.0781(17) Uani 1 1 d . . . . .
H41 H 0.725126 0.762248 1.039093 0.094 Uiso 1 1 calc R U . . .
C42 C 0.6088(7) 0.7598(7) 1.0939(4) 0.140(4) Uani 1 1 d . . . . .
H42A H 0.624995 0.759936 1.135265 0.211 Uiso 1 1 calc R U . . .
H42B H 0.611895 0.707319 1.091737 0.211 Uiso 1 1 calc R U . . .
H42C H 0.551041 0.789632 1.093070 0.211 Uiso 1 1 calc R U . . .
C43 C 0.6710(8) 0.8741(5) 1.0332(5) 0.152(4) Uani 1 1 d . . . . .
H43A H 0.617602 0.908612 1.024240 0.228 Uiso 1 1 calc R U . . .
H43B H 0.717301 0.888624 0.997586 0.228 Uiso 1 1 calc R U . . .
H43C H 0.680676 0.877582 1.075905 0.228 Uiso 1 1 calc R U . . .
C44 C 0.4026(2) 0.5987(2) 0.9814(2) 0.0385(8) Uani 1 1 d . . . . .
C45 C 0.4713(2) 0.6073(2) 1.00912(19) 0.0373(8) Uani 1 1 d . . . . .
C46 C 0.4845(3) 0.5688(3) 1.0793(2) 0.0510(10) Uani 1 1 d . . . . .
H46A H 0.544971 0.554090 1.080027 0.077 Uiso 1 1 calc R U . . .
H46B H 0.460587 0.523240 1.094203 0.077 Uiso 1 1 calc R U . . .
H46C H 0.456334 0.604102 1.109052 0.077 Uiso 1 1 calc R U . . .
C47 C 0.3392(3) 0.5513(3) 1.0221(2) 0.0509(10) Uani 1 1 d . . . . .
H47A H 0.286281 0.570601 1.005177 0.076 Uiso 1 1 calc R U . . .
H47B H 0.328528 0.554735 1.068839 0.076 Uiso 1 1 calc R U . . .
H47C H 0.361748 0.498023 1.018391 0.076 Uiso 1 1 calc R U . . .
C48 C 1.0328(3) 0.4189(3) 0.4084(2) 0.0511(10) Uani 1 1 d . . . . .
H48A H 1.017419 0.383708 0.388813 0.077 Uiso 1 1 calc R U . . .
H48B H 1.090344 0.424879 0.387322 0.077 Uiso 1 1 calc R U . . .
H48C H 0.993571 0.468615 0.401129 0.077 Uiso 1 1 calc R U . . .
C49 C 1.0284(3) 0.3874(2) 0.48245(19) 0.0391(8) Uani 1 1 d . . . . .
C50 C 1.0826(2) 0.4044(2) 0.51965(19) 0.0386(8) Uani 1 1 d . . . . .
C51 C 1.1433(3) 0.4558(3) 0.4875(2) 0.0522(10) Uani 1 1 d . . . . .
H51A H 1.150748 0.480119 0.520720 0.078 Uiso 1 1 calc R U . . .
H51B H 1.121038 0.495108 0.451345 0.078 Uiso 1 1 calc R U . . .
H51C H 1.197867 0.425766 0.469455 0.078 Uiso 1 1 calc R U . . .
C52 C 1.1015(3) 0.5112(3) 0.7262(3) 0.0599(12) Uani 1 1 d . . . . .
H52 H 1.041808 0.528768 0.719291 0.072 Uiso 1 1 calc R U . . .
C53 C 1.1077(5) 0.5368(4) 0.7874(4) 0.096(2) Uani 1 1 d . . . . .
H53A H 1.163463 0.513443 0.798820 0.143 Uiso 1 1 calc R U . . .
H53B H 1.064103 0.520966 0.824968 0.143 Uiso 1 1 calc R U . . .
H53C H 1.099416 0.592435 0.777443 0.143 Uiso 1 1 calc R U . . .
C54 C 1.1584(4) 0.5456(4) 0.6640(3) 0.0799(17) Uani 1 1 d . . . . .
H54A H 1.137539 0.601004 0.653166 0.120 Uiso 1 1 calc R U . . .
H54B H 1.158308 0.523936 0.626752 0.120 Uiso 1 1 calc R U . . .
H54C H 1.216021 0.534095 0.672229 0.120 Uiso 1 1 calc R U . . .
C55 C 1.0462(3) 0.2947(3) 0.8752(2) 0.0605(12) Uani 1 1 d . . . . .
H55 H 1.024732 0.250617 0.906638 0.073 Uiso 1 1 calc R U . . .
C56 C 0.9836(4) 0.3676(3) 0.8879(3) 0.0706(14) Uani 1 1 d . . . . .
H56A H 0.973779 0.368708 0.935145 0.106 Uiso 1 1 calc R U . . .
H56B H 0.930239 0.369560 0.875714 0.106 Uiso 1 1 calc R U . . .
H56C H 1.006426 0.411691 0.860931 0.106 Uiso 1 1 calc R U . . .
C57 C 1.1337(4) 0.2909(4) 0.8860(3) 0.0842(19) Uani 1 1 d . . . . .
H57A H 1.154465 0.335294 0.857398 0.126 Uiso 1 1 calc R U . . .
H57B H 1.172074 0.244173 0.874753 0.126 Uiso 1 1 calc R U . . .
H57C H 1.130884 0.290642 0.932712 0.126 Uiso 1 1 calc R U . . .
C58 C 1.2939(3) 0.3005(3) 0.7078(3) 0.0669(14) Uani 1 1 d . . . . .
H58 H 1.291207 0.333607 0.738754 0.080 Uiso 1 1 calc R U . . .
C59 C 1.3253(4) 0.3400(5) 0.6390(4) 0.105(2) Uani 1 1 d . . . . .
H59A H 1.380661 0.349760 0.636612 0.158 Uiso 1 1 calc R U . . .
H59B H 1.285611 0.388535 0.627231 0.158 Uiso 1 1 calc R U . . .
H59C H 1.330317 0.307885 0.607792 0.158 Uiso 1 1 calc R U . . .
C60 C 1.3517(4) 0.2227(5) 0.7300(4) 0.114(3) Uani 1 1 d . . . . .
H60A H 1.361322 0.191502 0.697132 0.171 Uiso 1 1 calc R U . . .
H60B H 1.324859 0.196720 0.773384 0.171 Uiso 1 1 calc R U . . .
H60C H 1.405812 0.230415 0.733674 0.171 Uiso 1 1 calc R U . . .
C61 C 1.1155(5) 0.0718(4) 0.8289(4) 0.1120(18) Uani 1 1 d D U . . .
H61 H 1.129002 0.037085 0.797174 0.134 Uiso 0.649(10) 1 calc R U P E 1
H61A H 1.162005 0.099659 0.807634 0.134 Uiso 0.351(10) 1 calc R U P E 2
C62 C 1.0880(9) 0.0212(8) 0.8930(6) 0.135(4) Uani 0.649(10) 1 d D U P E 1
H62A H 1.135904 -0.002220 0.915807 0.202 Uiso 0.649(10) 1 calc R U P E 1
H62B H 1.066834 -0.018835 0.884526 0.202 Uiso 0.649(10) 1 calc R U P E 1
H62C H 1.043045 0.051041 0.921092 0.202 Uiso 0.649(10) 1 calc R U P E 1
C63 C 1.1957(6) 0.0990(7) 0.8142(8) 0.122(4) Uani 0.649(10) 1 d D U P E 1
H63A H 1.183426 0.149569 0.824571 0.183 Uiso 0.649(10) 1 calc R U P E 1
H63B H 1.221153 0.102148 0.767015 0.183 Uiso 0.649(10) 1 calc R U P E 1
H63C H 1.234911 0.063268 0.841563 0.183 Uiso 0.649(10) 1 calc R U P E 1
C64 C 1.1422(8) 0.1618(6) 0.5753(8) 0.0533(10) Uani 0.346(8) 1 d D U P F 1
H64 H 1.156104 0.158627 0.527361 0.064 Uiso 0.346(8) 1 calc R U P F 1
C65 C 1.1489(6) 0.0832(4) 0.5919(5) 0.0624(15) Uani 0.654(8) 1 d D U P F 2
H65A H 1.095625 0.066454 0.610303 0.094 Uiso 0.654(8) 1 calc R U P F 2
H65B H 1.194883 0.044234 0.609622 0.094 Uiso 0.654(8) 1 calc R U P F 2
H65C H 1.160110 0.090985 0.543275 0.094 Uiso 0.654(8) 1 calc R U P F 2
C66 C 1.2179(5) 0.1967(5) 0.5722(4) 0.0583(14) Uani 0.654(8) 1 d D U P F 2
H66A H 1.218185 0.206872 0.524355 0.087 Uiso 0.654(8) 1 calc R U P F 2
H66B H 1.270930 0.162089 0.581842 0.087 Uiso 0.654(8) 1 calc R U P F 2
H66C H 1.211913 0.244738 0.585353 0.087 Uiso 0.654(8) 1 calc R U P F 2
C67 C 0.9494(4) 0.1667(4) 0.4335(3) 0.0927(15) Uani 1 1 d D U . . .
H67 H 0.927015 0.126920 0.423979 0.111 Uiso 1 1 calc R U . . .
C68 C 0.9772(4) 0.2116(4) 0.3657(3) 0.0929(18) Uani 1 1 d D U . . .
H68A H 0.993316 0.256693 0.369711 0.139 Uiso 1 1 calc R U . . .
H68B H 0.930817 0.227533 0.341080 0.139 Uiso 1 1 calc R U . . .
H68C H 1.025669 0.179937 0.341908 0.139 Uiso 1 1 calc R U . . .
C69 C 1.0113(5) 0.1220(5) 0.4743(4) 0.129(3) Uani 1 1 d D U . . .
H69A H 1.052185 0.084911 0.450561 0.194 Uiso 1 1 calc R U . . .
H69B H 0.982691 0.095116 0.516418 0.194 Uiso 1 1 calc R U . . .
H69C H 1.040694 0.155949 0.483364 0.194 Uiso 1 1 calc R U . . .
C70 C 0.9280(7) 0.0302(4) 0.7469(5) 0.1247(15) Uani 1 1 d . U . . .
H70 H 0.977721 0.049943 0.747222 0.150 Uiso 1 1 calc R U . . .
C71 C 0.8779(7) 0.0178(5) 0.8184(5) 0.1303(18) Uani 1 1 d . U . . .
H71A H 0.821447 0.012317 0.818195 0.196 Uiso 1 1 calc R U . . .
H71B H 0.872930 0.061710 0.837363 0.196 Uiso 1 1 calc R U . . .
H71C H 0.907169 -0.028447 0.845282 0.196 Uiso 1 1 calc R U . . .
C72 C 0.9603(7) -0.0379(5) 0.7203(5) 0.1348(18) Uani 1 1 d . U . . .
H72A H 0.996516 -0.075806 0.748891 0.202 Uiso 1 1 calc R U . . .
H72B H 0.993072 -0.025496 0.675251 0.202 Uiso 1 1 calc R U . . .
H72C H 0.913106 -0.058560 0.718698 0.202 Uiso 1 1 calc R U . . .
C73 C 0.7445(4) 0.1306(4) 0.6110(3) 0.0850(13) Uani 1 1 d . U . . .
H73 H 0.723891 0.109285 0.658978 0.102 Uiso 1 1 calc R U . . .
C74 C 0.6697(5) 0.1704(6) 0.5789(4) 0.121(2) Uani 1 1 d . U . . .
H74A H 0.688777 0.195849 0.532980 0.182 Uiso 1 1 calc R U . . .
H74B H 0.633108 0.208295 0.603895 0.182 Uiso 1 1 calc R U . . .
H74C H 0.638303 0.133034 0.578989 0.182 Uiso 1 1 calc R U . . .
C75 C 0.8000(6) 0.0663(5) 0.5793(5) 0.120(2) Uani 1 1 d . U . . .
H75A H 0.773378 0.022345 0.593861 0.180 Uiso 1 1 calc R U . . .
H75B H 0.855007 0.051868 0.592721 0.180 Uiso 1 1 calc R U . . .
H75C H 0.807611 0.082771 0.530720 0.180 Uiso 1 1 calc R U . . .
C76 C 0.7040(9) 0.4105(6) 0.5045(9) 0.0938(14) Uani 0.407(9) 1 d D U P G 1
H76 H 0.743072 0.434218 0.465605 0.113 Uiso 0.407(9) 1 calc R U P G 1
C77 C 0.6768(11) 0.4689(11) 0.5485(10) 0.103(2) Uani 0.407(9) 1 d D U P G 1
H77A H 0.643647 0.516127 0.525802 0.155 Uiso 0.407(9) 1 calc R U P G 1
H77B H 0.726917 0.479299 0.557099 0.155 Uiso 0.407(9) 1 calc R U P G 1
H77C H 0.642485 0.448651 0.590736 0.155 Uiso 0.407(9) 1 calc R U P G 1
C78 C 0.6272(10) 0.4156(10) 0.4736(10) 0.100(2) Uani 0.407(9) 1 d D U P G 1
H78A H 0.600821 0.372458 0.496846 0.149 Uiso 0.407(9) 1 calc R U P G 1
H78B H 0.646321 0.414117 0.426342 0.149 Uiso 0.407(9) 1 calc R U P G 1
H78C H 0.586174 0.463417 0.478243 0.149 Uiso 0.407(9) 1 calc R U P G 1
C79 C 0.6723(5) 0.2493(6) 0.7677(5) 0.149(2) Uani 1 1 d D U . . .
C80 C 0.6053(16) 0.241(2) 0.7358(16) 0.164(5) Uani 0.327(10) 1 d D U P H 1
H80A H 0.549518 0.256661 0.762622 0.246 Uiso 0.327(10) 1 calc R U P H 1
H80B H 0.608561 0.272958 0.690852 0.246 Uiso 0.327(10) 1 calc R U P H 1
H80C H 0.614094 0.187474 0.733329 0.246 Uiso 0.327(10) 1 calc R U P H 1
C81 C 0.686(2) 0.3157(16) 0.7890(18) 0.166(5) Uani 0.327(10) 1 d D U P H 1
H81A H 0.633161 0.339236 0.815306 0.249 Uiso 0.327(10) 1 calc R U P H 1
H81B H 0.729862 0.297434 0.816084 0.249 Uiso 0.327(10) 1 calc R U P H 1
H81C H 0.703300 0.353453 0.749508 0.249 Uiso 0.327(10) 1 calc R U P H 1
C82 C 0.8303(5) 0.2244(5) 0.8889(4) 0.1033(16) Uani 1 1 d . U . . .
H82 H 0.795984 0.206083 0.866536 0.124 Uiso 1 1 calc R U . . .
C83 C 0.8649(7) 0.1570(7) 0.9433(5) 0.158(3) Uani 1 1 d . U . . .
H83A H 0.910768 0.120786 0.922059 0.237 Uiso 1 1 calc R U . . .
H83B H 0.819497 0.131338 0.969051 0.237 Uiso 1 1 calc R U . . .
H83C H 0.886214 0.176509 0.972995 0.237 Uiso 1 1 calc R U . . .
C84 C 0.7778(6) 0.2894(6) 0.9148(6) 0.150(3) Uani 1 1 d . U . . .
H84A H 0.810908 0.309126 0.935792 0.225 Uiso 1 1 calc R U . . .
H84B H 0.729923 0.273893 0.947966 0.225 Uiso 1 1 calc R U . . .
H84C H 0.756955 0.329215 0.878396 0.225 Uiso 1 1 calc R U . . .
C22 C 0.4483(8) 0.9478(5) 0.6710(6) 0.102(2) Uani 0.529(11) 1 d D U P C 2
H22 H 0.486291 0.940410 0.702878 0.123 Uiso 0.529(11) 1 calc R U P C 2
C23 C 1.1527(17) 0.0038(10) 0.7976(12) 0.128(5) Uani 0.351(10) 1 d D U P E 2
H23A H 1.168794 -0.041357 0.831948 0.192 Uiso 0.351(10) 1 calc R U P E 2
H23B H 1.202608 0.012763 0.763750 0.192 Uiso 0.351(10) 1 calc R U P E 2
H23C H 1.110800 -0.004548 0.776811 0.192 Uiso 0.351(10) 1 calc R U P E 2
C37 C 0.1482(9) 0.7382(8) 0.8572(7) 0.0874(18) Uani 0.508(10) 1 d D U P B 2
H37 H 0.110174 0.767234 0.824991 0.105 Uiso 0.508(10) 1 calc R U P B 2
C40 C 0.3745(10) 1.0133(6) 0.6856(9) 0.125(3) Uani 0.529(11) 1 d D U P C 2
H40A H 0.328392 1.013209 0.664833 0.187 Uiso 0.529(11) 1 calc R U P C 2
H40B H 0.392542 1.061670 0.667566 0.187 Uiso 0.529(11) 1 calc R U P C 2
H40C H 0.354914 1.007062 0.733872 0.187 Uiso 0.529(11) 1 calc R U P C 2
C85 C 0.1793(10) 0.7981(9) 0.8755(8) 0.095(3) Uani 0.508(10) 1 d D U P B 2
H85A H 0.238328 0.778429 0.880444 0.143 Uiso 0.508(10) 1 calc R U P B 2
H85B H 0.144811 0.810037 0.917507 0.143 Uiso 0.508(10) 1 calc R U P B 2
H85C H 0.174805 0.844349 0.840182 0.143 Uiso 0.508(10) 1 calc R U P B 2
C86 C 0.3828(14) 0.5333(13) 0.7292(15) 0.0812(19) Uani 0.254(10) 1 d D U P A 2
H86 H 0.369492 0.555446 0.683621 0.097 Uiso 0.254(10) 1 calc R U P A 2
C87 C 0.369(2) 0.4536(13) 0.7519(15) 0.081(3) Uani 0.254(10) 1 d D U P A 2
H87A H 0.419316 0.419040 0.766783 0.122 Uiso 0.254(10) 1 calc R U P A 2
H87B H 0.357855 0.437918 0.714826 0.122 Uiso 0.254(10) 1 calc R U P A 2
H87C H 0.320444 0.451814 0.788763 0.122 Uiso 0.254(10) 1 calc R U P A 2
C88 C 0.4988(10) 0.9709(7) 0.6008(7) 0.124(3) Uani 0.529(11) 1 d D U P C 2
H88A H 0.558019 0.944189 0.599083 0.187 Uiso 0.529(11) 1 calc R U P C 2
H88B H 0.494911 1.026078 0.589938 0.187 Uiso 0.529(11) 1 calc R U P C 2
H88C H 0.475771 0.957289 0.568460 0.187 Uiso 0.529(11) 1 calc R U P C 2
C89 C 0.5901(11) 0.9714(8) 0.8194(10) 0.099(2) Uani 0.279(9) 1 d D U P D 2
H89 H 0.580103 0.950800 0.868586 0.119 Uiso 0.279(9) 1 calc R U P D 2
C90 C 1.1425(4) 0.1593(4) 0.6119(4) 0.0530(10) Uani 0.654(8) 1 d D U P F 2
H90 H 1.139138 0.151052 0.660928 0.064 Uiso 0.654(8) 1 calc R U P F 2
C91 C 0.6327(7) 0.1935(8) 0.8239(6) 0.149(4) Uani 0.673(10) 1 d D U P H 2
H91A H 0.576317 0.194777 0.817592 0.224 Uiso 0.673(10) 1 calc R U P H 2
H91B H 0.628237 0.207264 0.866283 0.224 Uiso 0.673(10) 1 calc R U P H 2
H91C H 0.667812 0.141999 0.824300 0.224 Uiso 0.673(10) 1 calc R U P H 2
C92 C 0.4741(15) 0.5327(17) 0.7275(18) 0.091(3) Uani 0.254(10) 1 d D U P A 2
H92A H 0.482963 0.584845 0.711978 0.137 Uiso 0.254(10) 1 calc R U P A 2
H92B H 0.511277 0.500966 0.696998 0.137 Uiso 0.254(10) 1 calc R U P A 2
H92C H 0.486906 0.511870 0.772258 0.137 Uiso 0.254(10) 1 calc R U P A 2
C93 C 0.5174(12) 1.0350(9) 0.8026(16) 0.109(3) Uani 0.279(9) 1 d D U P D 2
H93A H 0.497881 1.027479 0.765380 0.163 Uiso 0.279(9) 1 calc R U P D 2
H93B H 0.535315 1.083575 0.789829 0.163 Uiso 0.279(9) 1 calc R U P D 2
H93C H 0.471419 1.035680 0.841411 0.163 Uiso 0.279(9) 1 calc R U P D 2
C94 C 0.6753(12) 0.9925(11) 0.7977(15) 0.106(3) Uani 0.279(9) 1 d D U P D 2
H94A H 0.719896 0.946026 0.801970 0.159 Uiso 0.279(9) 1 calc R U P D 2
H94B H 0.679452 1.024766 0.825905 0.159 Uiso 0.279(9) 1 calc R U P D 2
H94C H 0.681615 1.020284 0.751174 0.159 Uiso 0.279(9) 1 calc R U P D 2
C95 C 1.1144(18) 0.0723(15) 0.9001(8) 0.124(4) Uani 0.351(10) 1 d D U P E 2
H95A H 1.056113 0.079127 0.924807 0.186 Uiso 0.351(10) 1 calc R U P E 2
H95B H 1.138537 0.114206 0.901127 0.186 Uiso 0.351(10) 1 calc R U P E 2
H95C H 1.147781 0.023747 0.920694 0.186 Uiso 0.351(10) 1 calc R U P E 2
C96 C 0.6079(7) 0.3225(8) 0.7483(8) 0.172(4) Uani 0.673(10) 1 d D U P H 2
H96A H 0.630663 0.351217 0.704676 0.259 Uiso 0.673(10) 1 calc R U P H 2
H96B H 0.595841 0.353541 0.781659 0.259 Uiso 0.673(10) 1 calc R U P H 2
H96C H 0.555741 0.309871 0.746016 0.259 Uiso 0.673(10) 1 calc R U P H 2
C97 C 0.6776(6) 0.3952(6) 0.5080(6) 0.0947(13) Uani 0.593(9) 1 d D U P G 2
H97 H 0.690029 0.432615 0.465300 0.114 Uiso 0.593(9) 1 calc R U P G 2
C98 C 0.0997(10) 0.6834(9) 0.9078(8) 0.101(3) Uani 0.508(10) 1 d D U P B 2
H98A H 0.082880 0.652298 0.884862 0.152 Uiso 0.508(10) 1 calc R U P B 2
H98B H 0.049257 0.712326 0.932334 0.152 Uiso 0.508(10) 1 calc R U P B 2
H98C H 0.135491 0.650271 0.939040 0.152 Uiso 0.508(10) 1 calc R U P B 2
C100 C 1.1346(10) 0.0830(7) 0.6242(8) 0.0581(17) Uani 0.346(8) 1 d D U P F 1
H10A H 1.120410 0.089593 0.670314 0.087 Uiso 0.346(8) 1 calc R U P F 1
H10B H 1.188394 0.046167 0.617498 0.087 Uiso 0.346(8) 1 calc R U P F 1
H10C H 1.090133 0.064223 0.615269 0.087 Uiso 0.346(8) 1 calc R U P F 1
C99 C 1.2132(10) 0.1834(10) 0.5975(8) 0.0567(17) Uani 0.346(8) 1 d D U P F 1
H99A H 1.221585 0.233621 0.571383 0.085 Uiso 0.346(8) 1 calc R U P F 1
H99B H 1.265818 0.145284 0.590230 0.085 Uiso 0.346(8) 1 calc R U P F 1
H99C H 1.196742 0.184942 0.644904 0.085 Uiso 0.346(8) 1 calc R U P F 1
C101 C 0.6906(7) 0.4210(8) 0.5682(7) 0.1028(19) Uani 0.593(9) 1 d D U P G 2
H10D H 0.705405 0.376072 0.603145 0.154 Uiso 0.593(9) 1 calc R U P G 2
H10E H 0.638371 0.454303 0.585828 0.154 Uiso 0.593(9) 1 calc R U P G 2
H10F H 0.736224 0.448721 0.553593 0.154 Uiso 0.593(9) 1 calc R U P G 2
C102 C 0.5928(6) 0.3756(7) 0.5165(7) 0.102(2) Uani 0.593(9) 1 d D U P G 2
H10G H 0.600719 0.330366 0.498591 0.153 Uiso 0.593(9) 1 calc R U P G 2
H10H H 0.555552 0.418605 0.492605 0.153 Uiso 0.593(9) 1 calc R U P G 2
H10I H 0.567311 0.365351 0.563976 0.153 Uiso 0.593(9) 1 calc R U P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Ti2 3.1505(11) . ?
Ti1 O3 2.227(3) . ?
Ti1 O21 2.019(3) . ?
Ti1 O22 1.803(3) . ?
Ti1 O23 1.809(3) . ?
Ti1 O33 1.986(3) . ?
Ti1 O36 1.966(3) . ?
Ti2 Ti3 3.1148(9) . ?
Ti2 O21 2.016(3) . ?
Ti2 O24 1.780(4) . ?
Ti2 O25 1.762(3) . ?
Ti2 O35 1.926(3) . ?
Ti2 O36 1.929(3) . ?
Ti3 Ti4 3.1296(10) . ?
Ti3 O4 2.081(2) . ?
Ti3 O27 1.791(3) . ?
Ti3 O34 1.991(3) . ?
Ti3 O35 2.120(3) . ?
Ti3 O36 1.930(3) . ?
Ti3 N3 2.252(3) . ?
Ti3 N4 2.253(3) . ?
Ti4 Ti5 3.1419(11) . ?
Ti4 O26 1.781(5) . ?
Ti4 O28 2.035(3) . ?
Ti4 O29 1.753(4) . ?
Ti4 O34 1.922(3) . ?
Ti4 O35 1.890(3) . ?
Ti5 O28 2.005(3) . ?
Ti5 O30 1.768(4) . ?
Ti5 O31 1.788(3) . ?
Ti5 O32 1.954(3) . ?
Ti5 O34 1.894(3) . ?
Ti6 Ti7 3.1461(10) . ?
Ti6 O1 2.219(3) . ?
Ti6 O6 1.989(3) . ?
Ti6 O7 1.968(2) . ?
Ti6 O17 1.797(3) . ?
Ti6 O18 2.014(3) . ?
Ti6 O19 1.810(3) . ?
Ti7 Ti8 3.1169(10) . ?
Ti7 O7 1.921(3) . ?
Ti7 O9 1.918(3) . ?
Ti7 O16 1.761(4) . ?
Ti7 O18 2.017(3) . ?
Ti7 O20 1.785(4) . ?
Ti8 Ti9 3.1556(9) . ?
Ti8 O2 2.078(3) . ?
Ti8 O7 1.928(3) . ?
Ti8 O8 1.970(3) . ?
Ti8 O9 2.151(3) . ?
Ti8 O15 1.797(3) . ?
Ti8 N1 2.259(3) . ?
Ti8 N2 2.251(3) . ?
Ti9 Ti10 3.1515(11) . ?
Ti9 O8 1.939(3) . ?
Ti9 O9 1.894(3) . ?
Ti9 O10 1.783(4) . ?
Ti9 O12 2.030(3) . ?
Ti9 O14 1.773(4) . ?
Ti10 O5 1.956(3) . ?
Ti10 O8 1.897(3) . ?
Ti10 O11 1.774(4) . ?
Ti10 O12 2.010(3) . ?
Ti10 O13 1.789(3) . ?
S1 C3 1.711(4) . ?
S1 C4 1.716(4) . ?
O1 C5 1.257(4) . ?
O2 C5 1.270(4) . ?
O3 C6 1.244(5) . ?
O4 C6 1.282(4) . ?
O5 N2 1.362(4) . ?
O6 N1 1.346(4) . ?
O10 C7 1.386(7) . ?
O11 C10 1.442(10) . ?
O11 C86 1.34(2) . ?
O12 C13 1.452(5) . ?
O13 C16 1.528(16) . ?
O13 C37 1.331(14) . ?
O14 C19 1.334(17) . ?
O14 C22 1.454(9) . ?
O15 C30 1.421(6) . ?
O16 C28 1.405(10) . ?
O16 C89 1.443(10) . ?
O17 C41 1.428(6) . ?
O18 C33 1.450(5) . ?
O19 C36 1.408(5) . ?
O20 C26 1.386(7) . ?
O21 C55 1.452(5) . ?
O22 C52 1.424(5) . ?
O23 C58 1.416(6) . ?
O24 C82 1.369(8) . ?
O25 C61 1.385(7) . ?
O26 C70 1.423(9) . ?
O27 C64 1.378(13) . ?
O27 C90 1.456(8) . ?
O28 C73 1.466(6) . ?
O29 C79 1.286(8) . ?
O30 C76 1.443(9) . ?
O30 C97 1.411(8) . ?
O31 C67 1.388(7) . ?
O32 N4 1.359(4) . ?
O33 N3 1.355(4) . ?
N1 C45 1.294(5) . ?
N2 C44 1.279(5) . ?
N3 C50 1.294(5) . ?
N4 C49 1.287(5) . ?
C1 H1 0.9400 . ?
C1 C2 1.404(6) . ?
C1 C4 1.354(6) . ?
C2 H2 0.9400 . ?
C2 C3 1.358(6) . ?
C3 C6 1.477(5) . ?
C4 C5 1.475(5) . ?
C7 H7 0.9900 . ?
C7 C8 1.465(7) . ?
C7 C9 1.483(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10 0.9900 . ?
C10 C11 1.518(8) . ?
C10 C12 1.477(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13 0.9900 . ?
C13 C14 1.492(9) . ?
C13 C15 1.502(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16 0.9900 . ?
C16 C17 1.509(9) . ?
C16 C18 1.505(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19 0.9900 . ?
C19 C20 1.488(10) . ?
C19 C21 1.490(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C24 C26 1.454(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C25 C26 1.485(11) . ?
C26 H26 0.9900 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27 C28 1.452(8) . ?
C28 H28 0.9900 . ?
C28 C29 1.523(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30 0.9900 . ?
C30 C31 1.453(9) . ?
C30 C32 1.448(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33 0.9900 . ?
C33 C34 1.519(9) . ?
C33 C35 1.498(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36 0.9900 . ?
C36 C38 1.507(8) . ?
C36 C39 1.517(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 H41 0.9900 . ?
C41 C42 1.470(11) . ?
C41 C43 1.479(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 C45 1.463(5) . ?
C44 C47 1.503(6) . ?
C45 C46 1.497(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C48 C49 1.499(5) . ?
C49 C50 1.465(5) . ?
C50 C51 1.488(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52 0.9900 . ?
C52 C53 1.515(7) . ?
C52 C54 1.509(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55 0.9900 . ?
C55 C56 1.504(7) . ?
C55 C57 1.505(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 H58 0.9900 . ?
C58 C59 1.471(9) . ?
C58 C60 1.524(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61 0.9900 . ?
C61 H61A 0.9900 . ?
C61 C62 1.468(9) . ?
C61 C63 1.481(8) . ?
C61 C23 1.486(10) . ?
C61 C95 1.493(10) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64 0.9900 . ?
C64 C100 1.559(9) . ?
C64 C99 1.545(10) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C65 C90 1.539(8) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
C66 C90 1.544(8) . ?
C67 H67 0.9900 . ?
C67 C68 1.476(7) . ?
C67 C69 1.440(7) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70 0.9900 . ?
C70 C71 1.516(13) . ?
C70 C72 1.428(13) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C73 H73 0.9900 . ?
C73 C74 1.480(10) . ?
C73 C75 1.492(11) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 H76 0.9900 . ?
C76 C77 1.508(7) . ?
C76 C78 1.537(7) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C79 C80 1.492(10) . ?
C79 C81 1.499(10) . ?
C79 C91 1.491(8) . ?
C79 C96 1.509(8) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C82 H82 0.9900 . ?
C82 C83 1.538(13) . ?
C82 C84 1.429(12) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 H84C 0.9700 . ?
C22 H22 0.9900 . ?
C22 C40 1.505(9) . ?
C22 C88 1.518(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C37 H37 0.9900 . ?
C37 C85 1.505(9) . ?
C37 C98 1.499(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 H85C 0.9700 . ?
C86 H86 0.9900 . ?
C86 C87 1.484(10) . ?
C86 C92 1.503(10) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C89 H89 0.9900 . ?
C89 C93 1.478(10) . ?
C89 C94 1.497(10) . ?
C90 H90 0.9900 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 H93C 0.9700 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C97 H97 0.9900 . ?
C97 C101 1.544(9) . ?
C97 C102 1.503(9) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 H98C 0.9700 . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C100 H10C 0.9700 . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C101 H10D 0.9700 . ?
C101 H10E 0.9700 . ?
C101 H10F 0.9700 . ?
C102 H10G 0.9700 . ?
C102 H10H 0.9700 . ?
C102 H10I 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ti1 Ti2 77.32(8) . . ?
O21 Ti1 Ti2 38.63(8) . . ?
O21 Ti1 O3 82.62(11) . . ?
O22 Ti1 Ti2 140.54(11) . . ?
O22 Ti1 O3 82.83(12) . . ?
O22 Ti1 O21 105.54(13) . . ?
O22 Ti1 O23 97.09(14) . . ?
O22 Ti1 O33 94.54(13) . . ?
O22 Ti1 O36 163.27(12) . . ?
O23 Ti1 Ti2 102.24(11) . . ?
O23 Ti1 O3 179.09(13) . . ?
O23 Ti1 O21 96.54(13) . . ?
O23 Ti1 O33 95.76(13) . . ?
O23 Ti1 O36 99.57(12) . . ?
O33 Ti1 Ti2 117.03(8) . . ?
O33 Ti1 O3 85.16(11) . . ?
O33 Ti1 O21 154.89(12) . . ?
O36 Ti1 Ti2 35.63(8) . . ?
O36 Ti1 O3 80.54(10) . . ?
O36 Ti1 O21 74.17(11) . . ?
O36 Ti1 O33 82.25(11) . . ?
Ti3 Ti2 Ti1 69.82(2) . . ?
O21 Ti2 Ti1 38.69(8) . . ?
O21 Ti2 Ti3 107.65(8) . . ?
O24 Ti2 Ti1 118.84(16) . . ?
O24 Ti2 Ti3 122.45(15) . . ?
O24 Ti2 O21 91.64(16) . . ?
O24 Ti2 O35 96.64(15) . . ?
O24 Ti2 O36 139.05(19) . . ?
O25 Ti2 Ti1 114.19(15) . . ?
O25 Ti2 Ti3 118.68(15) . . ?
O25 Ti2 O21 102.41(15) . . ?
O25 Ti2 O24 108.4(2) . . ?
O25 Ti2 O35 105.23(16) . . ?
O25 Ti2 O36 112.23(18) . . ?
O35 Ti2 Ti1 111.43(9) . . ?
O35 Ti2 Ti3 41.99(8) . . ?
O35 Ti2 O21 146.85(12) . . ?
O35 Ti2 O36 77.83(11) . . ?
O36 Ti2 Ti1 36.40(8) . . ?
O36 Ti2 Ti3 36.20(8) . . ?
O36 Ti2 O21 75.00(11) . . ?
Ti2 Ti3 Ti4 73.43(3) . . ?
O4 Ti3 Ti2 84.14(7) . . ?
O4 Ti3 Ti4 90.58(8) . . ?
O4 Ti3 O35 89.13(11) . . ?
O4 Ti3 N3 80.62(11) . . ?
O4 Ti3 N4 88.83(11) . . ?
O27 Ti3 Ti2 100.14(9) . . ?
O27 Ti3 Ti4 96.28(10) . . ?
O27 Ti3 O4 172.72(13) . . ?
O27 Ti3 O34 97.26(13) . . ?
O27 Ti3 O35 97.85(12) . . ?
O27 Ti3 O36 92.42(12) . . ?
O27 Ti3 N3 92.35(13) . . ?
O27 Ti3 N4 86.74(13) . . ?
O34 Ti3 Ti2 108.76(8) . . ?
O34 Ti3 Ti4 36.13(8) . . ?
O34 Ti3 O4 86.84(11) . . ?
O34 Ti3 O35 72.03(11) . . ?
O34 Ti3 N3 137.90(11) . . ?
O34 Ti3 N4 71.84(11) . . ?
O35 Ti3 Ti2 37.44(8) . . ?
O35 Ti3 Ti4 36.12(8) . . ?
O35 Ti3 N3 146.80(11) . . ?
O35 Ti3 N4 143.87(12) . . ?
O36 Ti3 Ti2 36.18(8) . . ?
O36 Ti3 Ti4 109.41(8) . . ?
O36 Ti3 O4 87.58(10) . . ?
O36 Ti3 O34 144.92(12) . . ?
O36 Ti3 O35 73.28(11) . . ?
O36 Ti3 N3 74.79(11) . . ?
O36 Ti3 N4 142.61(12) . . ?
N3 Ti3 Ti2 109.68(8) . . ?
N3 Ti3 Ti4 170.17(8) . . ?
N3 Ti3 N4 67.90(11) . . ?
N4 Ti3 Ti2 172.89(9) . . ?
N4 Ti3 Ti4 107.83(9) . . ?
Ti3 Ti4 Ti5 70.98(2) . . ?
O26 Ti4 Ti3 118.6(2) . . ?
O26 Ti4 Ti5 117.45(19) . . ?
O26 Ti4 O28 91.71(19) . . ?
O26 Ti4 O34 131.4(2) . . ?
O26 Ti4 O35 97.35(19) . . ?
O28 Ti4 Ti3 108.59(10) . . ?
O28 Ti4 Ti5 38.61(9) . . ?
O29 Ti4 Ti3 121.1(2) . . ?
O29 Ti4 Ti5 110.98(18) . . ?
O29 Ti4 O26 111.6(3) . . ?
O29 Ti4 O28 98.35(19) . . ?
O29 Ti4 O34 116.1(2) . . ?
O29 Ti4 O35 105.85(18) . . ?
O34 Ti4 Ti3 37.64(8) . . ?
O34 Ti4 Ti5 34.29(8) . . ?
O34 Ti4 O28 72.88(12) . . ?
O35 Ti4 Ti3 41.41(8) . . ?
O35 Ti4 Ti5 112.37(9) . . ?
O35 Ti4 O28 148.75(13) . . ?
O35 Ti4 O34 78.79(12) . . ?
O28 Ti5 Ti4 39.29(9) . . ?
O30 Ti5 Ti4 115.08(16) . . ?
O30 Ti5 O28 99.93(19) . . ?
O30 Ti5 O31 107.39(19) . . ?
O30 Ti5 O32 100.35(18) . . ?
O30 Ti5 O34 120.66(17) . . ?
O31 Ti5 Ti4 121.99(12) . . ?
O31 Ti5 O28 97.53(16) . . ?
O31 Ti5 O32 92.62(15) . . ?
O31 Ti5 O34 131.93(15) . . ?
O32 Ti5 Ti4 115.37(8) . . ?
O32 Ti5 O28 153.42(13) . . ?
O34 Ti5 Ti4 34.87(8) . . ?
O34 Ti5 O28 74.13(12) . . ?
O34 Ti5 O32 80.80(11) . . ?
O1 Ti6 Ti7 78.69(7) . . ?
O6 Ti6 Ti7 116.80(8) . . ?
O6 Ti6 O1 85.12(11) . . ?
O6 Ti6 O18 154.81(11) . . ?
O7 Ti6 Ti7 35.49(7) . . ?
O7 Ti6 O1 80.96(10) . . ?
O7 Ti6 O6 81.93(10) . . ?
O7 Ti6 O18 74.18(11) . . ?
O17 Ti6 Ti7 101.11(11) . . ?
O17 Ti6 O1 178.86(14) . . ?
O17 Ti6 O6 95.96(14) . . ?
O17 Ti6 O7 99.53(12) . . ?
O17 Ti6 O18 95.77(14) . . ?
O17 Ti6 O19 97.12(13) . . ?
O18 Ti6 Ti7 38.74(8) . . ?
O18 Ti6 O1 83.37(12) . . ?
O19 Ti6 Ti7 140.95(10) . . ?
O19 Ti6 O1 82.41(11) . . ?
O19 Ti6 O6 95.04(12) . . ?
O19 Ti6 O7 163.30(12) . . ?
O19 Ti6 O18 105.52(13) . . ?
Ti8 Ti7 Ti6 69.85(2) . . ?
O7 Ti7 Ti6 36.50(7) . . ?
O7 Ti7 Ti8 36.00(8) . . ?
O7 Ti7 O18 75.11(11) . . ?
O9 Ti7 Ti6 112.12(8) . . ?
O9 Ti7 Ti8 42.84(8) . . ?
O9 Ti7 O7 78.60(11) . . ?
O9 Ti7 O18 146.55(12) . . ?
O16 Ti7 Ti6 113.20(15) . . ?
O16 Ti7 Ti8 117.17(16) . . ?
O16 Ti7 O7 110.89(18) . . ?
O16 Ti7 O9 105.29(16) . . ?
O16 Ti7 O18 103.18(16) . . ?
O16 Ti7 O20 110.2(2) . . ?
O18 Ti7 Ti6 38.66(8) . . ?
O18 Ti7 Ti8 107.48(8) . . ?
O20 Ti7 Ti6 118.12(16) . . ?
O20 Ti7 Ti8 122.78(16) . . ?
O20 Ti7 O7 138.52(19) . . ?
O20 Ti7 O9 95.96(16) . . ?
O20 Ti7 O18 90.33(17) . . ?
Ti7 Ti8 Ti9 73.11(2) . . ?
O2 Ti8 Ti7 84.54(8) . . ?
O2 Ti8 Ti9 89.83(8) . . ?
O2 Ti8 O9 88.74(11) . . ?
O2 Ti8 N1 80.74(11) . . ?
O2 Ti8 N2 89.24(11) . . ?
O7 Ti8 Ti7 35.83(8) . . ?
O7 Ti8 Ti9 108.83(8) . . ?
O7 Ti8 O2 87.36(10) . . ?
O7 Ti8 O8 144.12(11) . . ?
O7 Ti8 O9 72.93(11) . . ?
O7 Ti8 N1 74.87(11) . . ?
O7 Ti8 N2 142.65(11) . . ?
O8 Ti8 Ti7 108.32(8) . . ?
O8 Ti8 Ti9 35.84(8) . . ?
O8 Ti8 O2 86.76(11) . . ?
O8 Ti8 O9 71.58(11) . . ?
O8 Ti8 N1 138.53(12) . . ?
O8 Ti8 N2 72.60(11) . . ?
O9 Ti8 Ti7 37.31(7) . . ?
O9 Ti8 Ti9 35.91(7) . . ?
O9 Ti8 N1 146.49(11) . . ?
O9 Ti8 N2 144.18(11) . . ?
O15 Ti8 Ti7 99.05(9) . . ?
O15 Ti8 Ti9 97.44(9) . . ?
O15 Ti8 O2 172.56(12) . . ?
O15 Ti8 O7 91.77(12) . . ?
O15 Ti8 O8 98.20(12) . . ?
O15 Ti8 O9 98.07(12) . . ?
O15 Ti8 N1 91.90(12) . . ?
O15 Ti8 N2 86.97(12) . . ?
N1 Ti8 Ti7 109.59(8) . . ?
N1 Ti8 Ti9 169.78(8) . . ?
N2 Ti8 Ti7 173.63(8) . . ?
N2 Ti8 Ti9 108.34(8) . . ?
N2 Ti8 N1 67.88(11) . . ?
Ti10 Ti9 Ti8 70.21(2) . . ?
O8 Ti9 Ti8 36.49(8) . . ?
O8 Ti9 Ti10 34.34(8) . . ?
O8 Ti9 O12 72.61(12) . . ?
O9 Ti9 Ti8 41.75(8) . . ?
O9 Ti9 Ti10 111.95(9) . . ?
O9 Ti9 O8 78.06(11) . . ?
O9 Ti9 O12 147.19(13) . . ?
O10 Ti9 Ti8 120.29(13) . . ?
O10 Ti9 Ti10 108.07(15) . . ?
O10 Ti9 O8 114.69(17) . . ?
O10 Ti9 O9 106.89(16) . . ?
O10 Ti9 O12 98.59(17) . . ?
O12 Ti9 Ti8 107.09(9) . . ?
O12 Ti9 Ti10 38.50(8) . . ?
O14 Ti9 Ti8 122.71(15) . . ?
O14 Ti9 Ti10 122.09(15) . . ?
O14 Ti9 O8 135.95(19) . . ?
O14 Ti9 O9 98.35(16) . . ?
O14 Ti9 O10 108.4(2) . . ?
O14 Ti9 O12 92.71(16) . . ?
O5 Ti10 Ti9 116.26(9) . . ?
O5 Ti10 O12 152.19(13) . . ?
O8 Ti10 Ti9 35.20(8) . . ?
O8 Ti10 O5 81.35(11) . . ?
O8 Ti10 O12 73.92(12) . . ?
O11 Ti10 Ti9 111.80(15) . . ?
O11 Ti10 O5 100.16(16) . . ?
O11 Ti10 O8 116.84(17) . . ?
O11 Ti10 O12 102.22(17) . . ?
O11 Ti10 O13 107.1(2) . . ?
O12 Ti10 Ti9 38.96(8) . . ?
O13 Ti10 Ti9 125.85(14) . . ?
O13 Ti10 O5 91.44(15) . . ?
O13 Ti10 O8 136.06(17) . . ?
O13 Ti10 O12 97.52(16) . . ?
C3 S1 C4 91.35(18) . . ?
C5 O1 Ti6 134.7(2) . . ?
C5 O2 Ti8 132.1(2) . . ?
C6 O3 Ti1 135.6(2) . . ?
C6 O4 Ti3 131.8(2) . . ?
N2 O5 Ti10 122.5(2) . . ?
N1 O6 Ti6 120.5(2) . . ?
Ti7 O7 Ti6 108.02(12) . . ?
Ti7 O7 Ti8 108.17(12) . . ?
Ti8 O7 Ti6 133.96(13) . . ?
Ti9 O8 Ti8 107.67(13) . . ?
Ti10 O8 Ti8 139.38(15) . . ?
Ti10 O8 Ti9 110.45(13) . . ?
Ti7 O9 Ti8 99.85(12) . . ?
Ti9 O9 Ti7 157.05(16) . . ?
Ti9 O9 Ti8 102.34(12) . . ?
C7 O10 Ti9 148.5(4) . . ?
C10 O11 Ti10 139.3(5) . . ?
C86 O11 Ti10 161.2(10) . . ?
Ti10 O12 Ti9 102.54(12) . . ?
C13 O12 Ti9 126.1(3) . . ?
C13 O12 Ti10 131.3(3) . . ?
C16 O13 Ti10 132.9(5) . . ?
C37 O13 Ti10 152.3(7) . . ?
C19 O14 Ti9 159.0(9) . . ?
C22 O14 Ti9 139.7(6) . . ?
C30 O15 Ti8 137.0(3) . . ?
C28 O16 Ti7 154.8(5) . . ?
C89 O16 Ti7 145.2(8) . . ?
C41 O17 Ti6 135.6(3) . . ?
Ti6 O18 Ti7 102.61(12) . . ?
C33 O18 Ti6 129.7(3) . . ?
C33 O18 Ti7 127.2(3) . . ?
C36 O19 Ti6 143.1(3) . . ?
C26 O20 Ti7 151.2(5) . . ?
Ti2 O21 Ti1 102.67(12) . . ?
C55 O21 Ti1 130.4(3) . . ?
C55 O21 Ti2 126.4(3) . . ?
C52 O22 Ti1 144.1(3) . . ?
C58 O23 Ti1 136.8(3) . . ?
C82 O24 Ti2 154.4(5) . . ?
C61 O25 Ti2 157.4(5) . . ?
C70 O26 Ti4 142.4(5) . . ?
C64 O27 Ti3 161.2(6) . . ?
C90 O27 Ti3 133.8(4) . . ?
Ti5 O28 Ti4 102.11(13) . . ?
C73 O28 Ti4 124.4(3) . . ?
C73 O28 Ti5 133.3(3) . . ?
C79 O29 Ti4 169.5(7) . . ?
C76 O30 Ti5 142.3(6) . . ?
C97 O30 Ti5 163.7(5) . . ?
C67 O31 Ti5 144.3(4) . . ?
N4 O32 Ti5 122.9(2) . . ?
N3 O33 Ti1 120.0(2) . . ?
Ti4 O34 Ti3 106.23(13) . . ?
Ti5 O34 Ti3 139.19(15) . . ?
Ti5 O34 Ti4 110.84(13) . . ?
Ti2 O35 Ti3 100.57(13) . . ?
Ti4 O35 Ti2 156.11(17) . . ?
Ti4 O35 Ti3 102.47(12) . . ?
Ti2 O36 Ti1 107.97(12) . . ?
Ti2 O36 Ti3 107.62(13) . . ?
Ti3 O36 Ti1 133.98(14) . . ?
O6 N1 Ti8 122.7(2) . . ?
C45 N1 Ti8 121.2(2) . . ?
C45 N1 O6 116.1(3) . . ?
O5 N2 Ti8 122.0(2) . . ?
C44 N2 Ti8 121.6(3) . . ?
C44 N2 O5 116.0(3) . . ?
O33 N3 Ti3 123.1(2) . . ?
C50 N3 Ti3 121.4(3) . . ?
C50 N3 O33 115.5(3) . . ?
O32 N4 Ti3 122.3(2) . . ?
C49 N4 Ti3 121.2(2) . . ?
C49 N4 O32 115.6(3) . . ?
C2 C1 H1 123.5 . . ?
C4 C1 H1 123.5 . . ?
C4 C1 C2 113.0(4) . . ?
C1 C2 H2 123.8 . . ?
C3 C2 C1 112.4(4) . . ?
C3 C2 H2 123.8 . . ?
C2 C3 S1 111.7(3) . . ?
C2 C3 C6 128.2(4) . . ?
C6 C3 S1 120.0(3) . . ?
C1 C4 S1 111.4(3) . . ?
C1 C4 C5 127.7(3) . . ?
C5 C4 S1 120.9(3) . . ?
O1 C5 O2 126.9(3) . . ?
O1 C5 C4 117.3(3) . . ?
O2 C5 C4 115.8(3) . . ?
O3 C6 O4 126.6(3) . . ?
O3 C6 C3 118.1(3) . . ?
O4 C6 C3 115.3(3) . . ?
O10 C7 H7 103.2 . . ?
O10 C7 C8 116.4(6) . . ?
O10 C7 C9 111.7(5) . . ?
C8 C7 H7 103.2 . . ?
C8 C7 C9 116.7(5) . . ?
C9 C7 H7 103.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O11 C10 H10 107.6 . . ?
O11 C10 C11 109.1(7) . . ?
O11 C10 C12 109.0(8) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 115.6(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O12 C13 H13 107.6 . . ?
O12 C13 C14 110.6(5) . . ?
O12 C13 C15 109.2(5) . . ?
C14 C13 H13 107.6 . . ?
C14 C13 C15 114.0(5) . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O13 C16 H16 117.0 . . ?
C17 C16 O13 108.2(11) . . ?
C17 C16 H16 117.0 . . ?
C18 C16 O13 99.2(11) . . ?
C18 C16 H16 117.0 . . ?
C18 C16 C17 95.1(13) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O14 C19 H19 106.3 . . ?
O14 C19 C20 105.8(13) . . ?
O14 C19 C21 114.3(14) . . ?
C20 C19 H19 106.3 . . ?
C20 C19 C21 117.1(16) . . ?
C21 C19 H19 106.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C24 H24A 109.5 . . ?
C26 C24 H24B 109.5 . . ?
C26 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
O20 C26 C24 109.6(7) . . ?
O20 C26 C25 111.1(7) . . ?
O20 C26 H26 106.6 . . ?
C24 C26 C25 116.0(7) . . ?
C24 C26 H26 106.6 . . ?
C25 C26 H26 106.6 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
O16 C28 C27 113.0(8) . . ?
O16 C28 H28 105.6 . . ?
O16 C28 C29 105.6(7) . . ?
C27 C28 H28 105.6 . . ?
C27 C28 C29 120.2(10) . . ?
C29 C28 H28 105.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O15 C30 H30 105.3 . . ?
O15 C30 C31 110.1(6) . . ?
O15 C30 C32 112.2(5) . . ?
C31 C30 H30 105.3 . . ?
C32 C30 H30 105.3 . . ?
C32 C30 C31 117.6(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O18 C33 H33 108.3 . . ?
O18 C33 C34 108.9(5) . . ?
O18 C33 C35 110.3(4) . . ?
C34 C33 H33 108.3 . . ?
C35 C33 H33 108.3 . . ?
C35 C33 C34 112.7(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O19 C36 H36 108.8 . . ?
O19 C36 C38 108.6(4) . . ?
O19 C36 C39 110.0(4) . . ?
C38 C36 H36 108.8 . . ?
C38 C36 C39 111.8(5) . . ?
C39 C36 H36 108.8 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O17 C41 H41 106.6 . . ?
O17 C41 C42 110.4(5) . . ?
O17 C41 C43 110.3(6) . . ?
C42 C41 H41 106.6 . . ?
C42 C41 C43 115.8(7) . . ?
C43 C41 H41 106.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C44 C45 114.5(3) . . ?
N2 C44 C47 123.4(4) . . ?
C45 C44 C47 122.0(3) . . ?
N1 C45 C44 113.8(3) . . ?
N1 C45 C46 123.5(4) . . ?
C44 C45 C46 122.7(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
N4 C49 C48 124.1(4) . . ?
N4 C49 C50 114.0(3) . . ?
C50 C49 C48 121.8(4) . . ?
N3 C50 C49 114.0(3) . . ?
N3 C50 C51 123.3(4) . . ?
C49 C50 C51 122.7(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O22 C52 H52 108.6 . . ?
O22 C52 C53 110.2(4) . . ?
O22 C52 C54 109.6(4) . . ?
C53 C52 H52 108.6 . . ?
C54 C52 H52 108.6 . . ?
C54 C52 C53 111.0(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O21 C55 H55 108.2 . . ?
O21 C55 C56 109.6(4) . . ?
O21 C55 C57 109.5(4) . . ?
C56 C55 H55 108.2 . . ?
C56 C55 C57 112.9(5) . . ?
C57 C55 H55 108.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O23 C58 H58 107.9 . . ?
O23 C58 C59 112.3(5) . . ?
O23 C58 C60 107.7(5) . . ?
C59 C58 H58 107.9 . . ?
C59 C58 C60 113.0(6) . . ?
C60 C58 H58 107.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 H61 101.5 . . ?
O25 C61 H61A 97.3 . . ?
O25 C61 C62 114.1(8) . . ?
O25 C61 C63 112.1(6) . . ?
O25 C61 C23 119.9(11) . . ?
O25 C61 C95 110.5(10) . . ?
C62 C61 H61 101.5 . . ?
C62 C61 C63 122.1(10) . . ?
C63 C61 H61 101.5 . . ?
C23 C61 H61A 97.3 . . ?
C23 C61 C95 124.7(13) . . ?
C95 C61 H61A 97.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O27 C64 H64 113.0 . . ?
O27 C64 C100 105.4(11) . . ?
O27 C64 C99 109.4(11) . . ?
C100 C64 H64 113.0 . . ?
C99 C64 H64 113.0 . . ?
C99 C64 C100 102.3(13) . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C90 C65 H65A 109.5 . . ?
C90 C65 H65B 109.5 . . ?
C90 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C90 C66 H66A 109.5 . . ?
C90 C66 H66B 109.5 . . ?
C90 C66 H66C 109.5 . . ?
O31 C67 H67 103.0 . . ?
O31 C67 C68 111.9(5) . . ?
O31 C67 C69 113.3(6) . . ?
C68 C67 H67 103.0 . . ?
C69 C67 H67 103.0 . . ?
C69 C67 C68 120.1(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O26 C70 H70 107.1 . . ?
O26 C70 C71 105.9(9) . . ?
O26 C70 C72 114.5(7) . . ?
C71 C70 H70 107.1 . . ?
C72 C70 H70 107.1 . . ?
C72 C70 C71 114.5(7) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O28 C73 H73 108.5 . . ?
O28 C73 C74 109.5(6) . . ?
O28 C73 C75 109.2(5) . . ?
C74 C73 H73 108.5 . . ?
C74 C73 C75 112.7(7) . . ?
C75 C73 H73 108.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O30 C76 H76 102.6 . . ?
O30 C76 C77 133.9(14) . . ?
O30 C76 C78 104.0(10) . . ?
C77 C76 H76 102.6 . . ?
C77 C76 C78 107.2(7) . . ?
C78 C76 H76 102.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O29 C79 C80 113.5(15) . . ?
O29 C79 C81 97.1(14) . . ?
O29 C79 C91 121.2(8) . . ?
O29 C79 C96 126.5(8) . . ?
C80 C79 C81 133(2) . . ?
C91 C79 C96 111.5(7) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.4 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O24 C82 H82 108.3 . . ?
O24 C82 C83 105.6(7) . . ?
O24 C82 C84 112.7(7) . . ?
C83 C82 H82 108.3 . . ?
C84 C82 H82 108.3 . . ?
C84 C82 C83 113.5(8) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O14 C22 H22 106.9 . . ?
O14 C22 C40 114.1(8) . . ?
O14 C22 C88 112.3(8) . . ?
C40 C22 H22 106.9 . . ?
C40 C22 C88 109.4(8) . . ?
C88 C22 H22 106.9 . . ?
C61 C23 H23A 109.5 . . ?
C61 C23 H23B 109.5 . . ?
C61 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O13 C37 H37 105.4 . . ?
O13 C37 C85 103.1(10) . . ?
O13 C37 C98 112.7(11) . . ?
C85 C37 H37 105.4 . . ?
C98 C37 H37 105.4 . . ?
C98 C37 C85 123.3(14) . . ?
C22 C40 H40A 109.5 . . ?
C22 C40 H40B 109.5 . . ?
C22 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C85 H85A 109.5 . . ?
C37 C85 H85B 109.5 . . ?
C37 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O11 C86 H86 109.4 . . ?
O11 C86 C87 122(2) . . ?
O11 C86 C92 95.1(19) . . ?
C87 C86 H86 109.4 . . ?
C87 C86 C92 110(2) . . ?
C92 C86 H86 109.4 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C22 C88 H88A 109.5 . . ?
C22 C88 H88B 109.5 . . ?
C22 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O16 C89 H89 109.0 . . ?
O16 C89 C93 108.6(10) . . ?
O16 C89 C94 106.2(9) . . ?
C93 C89 H89 109.0 . . ?
C93 C89 C94 114.9(10) . . ?
C94 C89 H89 109.0 . . ?
O27 C90 C65 106.4(6) . . ?
O27 C90 C66 106.7(6) . . ?
O27 C90 H90 110.8 . . ?
C65 C90 C66 111.2(7) . . ?
C65 C90 H90 110.8 . . ?
C66 C90 H90 110.8 . . ?
C79 C91 H91A 109.5 . . ?
C79 C91 H91B 109.5 . . ?
C79 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C86 C92 H92A 109.5 . . ?
C86 C92 H92B 109.5 . . ?
C86 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C93 H93A 109.5 . . ?
C89 C93 H93B 109.5 . . ?
C89 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C61 C95 H95A 109.5 . . ?
C61 C95 H95B 109.5 . . ?
C61 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C79 C96 H96A 109.5 . . ?
C79 C96 H96B 109.4 . . ?
C79 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O30 C97 H97 111.4 . . ?
O30 C97 C101 93.0(8) . . ?
O30 C97 C102 113.5(8) . . ?
C101 C97 H97 111.4 . . ?
C102 C97 H97 111.4 . . ?
C102 C97 C101 115.0(8) . . ?
C37 C98 H98A 109.5 . . ?
C37 C98 H98B 109.5 . . ?
C37 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C64 C100 H10A 109.5 . . ?
C64 C100 H10B 109.5 . . ?
C64 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C64 C99 H99A 109.5 . . ?
C64 C99 H99B 109.5 . . ?
C64 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C101 H10D 109.5 . . ?
C97 C101 H10E 109.5 . . ?
C97 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C97 C102 H10G 109.5 . . ?
C97 C102 H10H 109.5 . . ?
C97 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti2 O24 C82 -178.8(11) . . . . ?
Ti1 Ti2 O25 C61 29.9(13) . . . . ?
Ti1 O3 C6 O4 -11.5(6) . . . . ?
Ti1 O3 C6 C3 167.7(3) . . . . ?
Ti1 O21 C55 C56 71.4(5) . . . . ?
Ti1 O21 C55 C57 -53.0(6) . . . . ?
Ti1 O22 C52 C53 147.5(5) . . . . ?
Ti1 O22 C52 C54 -90.0(6) . . . . ?
Ti1 O23 C58 C59 -70.5(7) . . . . ?
Ti1 O23 C58 C60 164.5(4) . . . . ?
Ti1 O33 N3 Ti3 -5.3(3) . . . . ?
Ti1 O33 N3 C50 177.2(2) . . . . ?
Ti2 Ti1 O22 C52 -94.2(5) . . . . ?
Ti2 Ti1 O23 C58 -164.8(4) . . . . ?
Ti2 Ti3 O27 C64 -60.0(18) . . . . ?
Ti2 Ti3 O27 C90 -30.8(4) . . . . ?
Ti2 O21 C55 C56 -99.0(5) . . . . ?
Ti2 O21 C55 C57 136.6(4) . . . . ?
Ti2 O24 C82 C83 67.0(13) . . . . ?
Ti2 O24 C82 C84 -168.5(9) . . . . ?
Ti2 O25 C61 C62 117.3(14) . . . . ?
Ti2 O25 C61 C63 -26.8(18) . . . . ?
Ti2 O25 C61 C23 -137.9(16) . . . . ?
Ti2 O25 C61 C95 65.6(19) . . . . ?
Ti3 Ti2 O24 C82 97.9(11) . . . . ?
Ti3 Ti2 O25 C61 109.2(13) . . . . ?
Ti3 Ti4 O26 C70 50.2(11) . . . . ?
Ti3 Ti4 O29 C79 149(3) . . . . ?
Ti3 Ti4 O35 Ti2 164.4(5) . . . . ?
Ti3 O4 C6 O3 19.8(6) . . . . ?
Ti3 O4 C6 C3 -159.5(3) . . . . ?
Ti3 O27 C64 C100 102.5(17) . . . . ?
Ti3 O27 C64 C99 -7(3) . . . . ?
Ti3 O27 C90 C65 145.6(5) . . . . ?
Ti3 O27 C90 C66 -95.5(7) . . . . ?
Ti3 N3 C50 C49 6.1(4) . . . . ?
Ti3 N3 C50 C51 -174.6(3) . . . . ?
Ti3 N4 C49 C48 170.3(3) . . . . ?
Ti3 N4 C49 C50 -12.3(4) . . . . ?
Ti4 Ti3 O27 C64 -134.3(18) . . . . ?
Ti4 Ti3 O27 C90 -105.0(4) . . . . ?
Ti4 Ti5 O30 C76 92.6(13) . . . . ?
Ti4 Ti5 O30 C97 74(2) . . . . ?
Ti4 Ti5 O31 C67 -71.9(6) . . . . ?
Ti4 Ti5 O34 Ti3 154.0(3) . . . . ?
Ti4 O26 C70 C71 85.4(11) . . . . ?
Ti4 O26 C70 C72 -147.4(8) . . . . ?
Ti4 O28 C73 C74 135.4(5) . . . . ?
Ti4 O28 C73 C75 -100.7(6) . . . . ?
Ti4 O29 C79 C80 -21(4) . . . . ?
Ti4 O29 C79 C81 -164(3) . . . . ?
Ti4 O29 C79 C91 72(4) . . . . ?
Ti4 O29 C79 C96 -97(4) . . . . ?
Ti5 Ti4 O26 C70 132.4(10) . . . . ?
Ti5 Ti4 O29 C79 70(3) . . . . ?
Ti5 Ti4 O35 Ti2 166.3(4) . . . . ?
Ti5 Ti4 O35 Ti3 1.88(14) . . . . ?
Ti5 O28 C73 C74 -50.0(8) . . . . ?
Ti5 O28 C73 C75 73.8(7) . . . . ?
Ti5 O30 C76 C77 -63(2) . . . . ?
Ti5 O30 C76 C78 165.6(9) . . . . ?
Ti5 O30 C97 C101 -30(3) . . . . ?
Ti5 O30 C97 C102 -148.4(18) . . . . ?
Ti5 O31 C67 C68 -99.0(7) . . . . ?
Ti5 O31 C67 C69 40.6(10) . . . . ?
Ti5 O32 N4 Ti3 7.5(4) . . . . ?
Ti5 O32 N4 C49 176.7(3) . . . . ?
Ti6 Ti7 O16 C28 57.0(14) . . . . ?
Ti6 Ti7 O16 C89 9.1(14) . . . . ?
Ti6 Ti7 O20 C26 161.4(10) . . . . ?
Ti6 O1 C5 O2 -14.8(6) . . . . ?
Ti6 O1 C5 C4 165.3(3) . . . . ?
Ti6 O6 N1 Ti8 -6.8(3) . . . . ?
Ti6 O6 N1 C45 175.3(2) . . . . ?
Ti6 O17 C41 C42 -78.6(8) . . . . ?
Ti6 O17 C41 C43 152.2(6) . . . . ?
Ti6 O18 C33 C34 -51.8(6) . . . . ?
Ti6 O18 C33 C35 72.4(6) . . . . ?
Ti6 O19 C36 C38 -93.5(6) . . . . ?
Ti6 O19 C36 C39 143.9(5) . . . . ?
Ti7 Ti6 O17 C41 -166.6(5) . . . . ?
Ti7 Ti6 O19 C36 -93.7(5) . . . . ?
Ti7 Ti8 O15 C30 -33.1(5) . . . . ?
Ti7 O16 C28 C27 154.2(11) . . . . ?
Ti7 O16 C28 C29 -72.4(17) . . . . ?
Ti7 O16 C89 C93 -150.0(13) . . . . ?
Ti7 O16 C89 C94 85.9(17) . . . . ?
Ti7 O18 C33 C34 138.0(4) . . . . ?
Ti7 O18 C33 C35 -97.8(5) . . . . ?
Ti7 O20 C26 C24 77.4(12) . . . . ?
Ti7 O20 C26 C25 -153.2(8) . . . . ?
Ti8 Ti7 O16 C28 135.4(13) . . . . ?
Ti8 Ti7 O16 C89 87.5(14) . . . . ?
Ti8 Ti7 O20 C26 78.4(11) . . . . ?
Ti8 Ti9 O9 Ti7 164.9(5) . . . . ?
Ti8 Ti9 O10 C7 161.6(8) . . . . ?
Ti8 Ti9 O14 C19 55(2) . . . . ?
Ti8 Ti9 O14 C22 55.3(9) . . . . ?
Ti8 O2 C5 O1 21.3(6) . . . . ?
Ti8 O2 C5 C4 -158.9(2) . . . . ?
Ti8 O15 C30 C31 136.3(6) . . . . ?
Ti8 O15 C30 C32 -90.7(7) . . . . ?
Ti8 N1 C45 C44 5.9(4) . . . . ?
Ti8 N1 C45 C46 -174.6(3) . . . . ?
Ti8 N2 C44 C45 -8.9(4) . . . . ?
Ti8 N2 C44 C47 172.6(3) . . . . ?
Ti9 Ti8 O15 C30 -107.1(5) . . . . ?
Ti9 Ti10 O8 Ti8 158.8(3) . . . . ?
Ti9 Ti10 O11 C10 62.4(6) . . . . ?
Ti9 Ti10 O11 C86 -4(4) . . . . ?
Ti9 Ti10 O13 C16 -99.4(8) . . . . ?
Ti9 Ti10 O13 C37 -73.8(14) . . . . ?
Ti9 O10 C7 C8 53.0(12) . . . . ?
Ti9 O10 C7 C9 -169.5(6) . . . . ?
Ti9 O12 C13 C14 -98.7(5) . . . . ?
Ti9 O12 C13 C15 135.1(4) . . . . ?
Ti9 O14 C19 C20 -104(2) . . . . ?
Ti9 O14 C19 C21 126(2) . . . . ?
Ti9 O14 C22 C40 -137.6(10) . . . . ?
Ti9 O14 C22 C88 97.2(12) . . . . ?
Ti10 Ti9 O9 Ti7 166.2(4) . . . . ?
Ti10 Ti9 O9 Ti8 1.32(13) . . . . ?
Ti10 Ti9 O10 C7 84.4(9) . . . . ?
Ti10 Ti9 O14 C19 141(2) . . . . ?
Ti10 Ti9 O14 C22 141.1(8) . . . . ?
Ti10 O5 N2 Ti8 10.3(4) . . . . ?
Ti10 O5 N2 C44 -177.8(3) . . . . ?
Ti10 O11 C10 C11 -98.5(9) . . . . ?
Ti10 O11 C10 C12 134.5(7) . . . . ?
Ti10 O11 C86 C87 165(2) . . . . ?
Ti10 O11 C86 C92 48(5) . . . . ?
Ti10 O12 C13 C14 83.8(6) . . . . ?
Ti10 O12 C13 C15 -42.4(7) . . . . ?
Ti10 O13 C16 C17 106.4(12) . . . . ?
Ti10 O13 C16 C18 -155.1(9) . . . . ?
Ti10 O13 C37 C85 28(2) . . . . ?
Ti10 O13 C37 C98 -107.3(14) . . . . ?
S1 C3 C6 O3 -1.6(5) . . . . ?
S1 C3 C6 O4 177.7(3) . . . . ?
S1 C4 C5 O1 2.7(5) . . . . ?
S1 C4 C5 O2 -177.2(3) . . . . ?
O1 Ti6 O19 C36 -32.3(5) . . . . ?
O3 Ti1 O22 C52 -34.3(5) . . . . ?
O5 Ti10 O8 Ti8 -13.8(2) . . . . ?
O5 Ti10 O8 Ti9 -172.66(17) . . . . ?
O5 Ti10 O11 C10 -61.3(6) . . . . ?
O5 Ti10 O11 C86 -128(4) . . . . ?
O5 Ti10 O13 C16 24.9(8) . . . . ?
O5 Ti10 O13 C37 50.5(14) . . . . ?
O5 N2 C44 C45 179.1(3) . . . . ?
O5 N2 C44 C47 0.6(6) . . . . ?
O6 Ti6 O17 C41 74.6(5) . . . . ?
O6 Ti6 O19 C36 52.1(5) . . . . ?
O6 N1 C45 C44 -176.3(3) . . . . ?
O6 N1 C45 C46 3.2(5) . . . . ?
O7 Ti6 O17 C41 157.4(5) . . . . ?
O7 Ti6 O19 C36 -26.6(8) . . . . ?
O7 Ti7 O16 C28 96.4(13) . . . . ?
O7 Ti7 O16 C89 48.5(14) . . . . ?
O7 Ti7 O20 C26 121.9(10) . . . . ?
O7 Ti8 O15 C30 2.2(5) . . . . ?
O8 Ti8 O15 C30 -143.3(5) . . . . ?
O8 Ti9 O9 Ti7 160.5(4) . . . . ?
O8 Ti9 O9 Ti8 -4.38(12) . . . . ?
O8 Ti9 O10 C7 120.7(8) . . . . ?
O8 Ti9 O14 C19 100(2) . . . . ?
O8 Ti9 O14 C22 100.0(9) . . . . ?
O8 Ti10 O11 C10 24.1(7) . . . . ?
O8 Ti10 O11 C86 -43(4) . . . . ?
O8 Ti10 O13 C16 -54.1(8) . . . . ?
O8 Ti10 O13 C37 -28.5(15) . . . . ?
O9 Ti7 O16 C28 179.8(13) . . . . ?
O9 Ti7 O16 C89 131.9(14) . . . . ?
O9 Ti7 O20 C26 42.4(10) . . . . ?
O9 Ti8 O15 C30 -70.8(5) . . . . ?
O9 Ti9 O10 C7 -155.0(8) . . . . ?
O9 Ti9 O14 C19 18(2) . . . . ?
O9 Ti9 O14 C22 18.6(9) . . . . ?
O10 Ti9 O9 Ti7 48.1(5) . . . . ?
O10 Ti9 O9 Ti8 -116.84(18) . . . . ?
O10 Ti9 O14 C19 -93(2) . . . . ?
O10 Ti9 O14 C22 -92.4(9) . . . . ?
O11 Ti10 O8 Ti8 -110.9(3) . . . . ?
O11 Ti10 O8 Ti9 90.3(2) . . . . ?
O11 Ti10 O13 C16 126.0(8) . . . . ?
O11 Ti10 O13 C37 151.6(14) . . . . ?
O12 Ti9 O9 Ti7 -172.5(3) . . . . ?
O12 Ti9 O9 Ti8 22.6(3) . . . . ?
O12 Ti9 O10 C7 45.9(9) . . . . ?
O12 Ti9 O14 C19 167(2) . . . . ?
O12 Ti9 O14 C22 167.6(9) . . . . ?
O12 Ti10 O8 Ti8 153.3(3) . . . . ?
O12 Ti10 O8 Ti9 -5.52(14) . . . . ?
O12 Ti10 O11 C10 102.1(6) . . . . ?
O12 Ti10 O11 C86 35(4) . . . . ?
O12 Ti10 O13 C16 -128.7(8) . . . . ?
O12 Ti10 O13 C37 -103.1(14) . . . . ?
O13 Ti10 O8 Ti8 69.2(3) . . . . ?
O13 Ti10 O8 Ti9 -89.6(2) . . . . ?
O13 Ti10 O11 C10 -156.0(6) . . . . ?
O13 Ti10 O11 C86 137(4) . . . . ?
O14 Ti9 O9 Ti7 -64.1(5) . . . . ?
O14 Ti9 O9 Ti8 130.97(19) . . . . ?
O14 Ti9 O10 C7 -49.8(9) . . . . ?
O16 Ti7 O20 C26 -66.3(10) . . . . ?
O17 Ti6 O19 C36 148.7(5) . . . . ?
O18 Ti6 O17 C41 -127.8(5) . . . . ?
O18 Ti6 O19 C36 -113.2(5) . . . . ?
O18 Ti7 O16 C28 17.5(14) . . . . ?
O18 Ti7 O16 C89 -30.4(14) . . . . ?
O18 Ti7 O20 C26 -170.5(10) . . . . ?
O19 Ti6 O17 C41 -21.3(5) . . . . ?
O20 Ti7 O16 C28 -77.8(13) . . . . ?
O20 Ti7 O16 C89 -125.7(14) . . . . ?
O21 Ti1 O22 C52 -114.6(5) . . . . ?
O21 Ti1 O23 C58 -126.0(5) . . . . ?
O21 Ti2 O24 C82 -149.9(11) . . . . ?
O21 Ti2 O25 C61 -9.1(13) . . . . ?
O22 Ti1 O23 C58 -19.4(5) . . . . ?
O23 Ti1 O22 C52 146.6(5) . . . . ?
O24 Ti2 O25 C61 -105.0(13) . . . . ?
O25 Ti2 O24 C82 -46.3(12) . . . . ?
O26 Ti4 O29 C79 -63(3) . . . . ?
O26 Ti4 O35 Ti2 -70.0(5) . . . . ?
O26 Ti4 O35 Ti3 125.6(2) . . . . ?
O28 Ti4 O26 C70 162.5(11) . . . . ?
O28 Ti4 O29 C79 32(3) . . . . ?
O28 Ti4 O35 Ti2 -175.6(3) . . . . ?
O28 Ti4 O35 Ti3 19.9(3) . . . . ?
O28 Ti5 O30 C76 130.8(13) . . . . ?
O28 Ti5 O30 C97 112(2) . . . . ?
O28 Ti5 O31 C67 -105.0(6) . . . . ?
O28 Ti5 O34 Ti3 152.3(3) . . . . ?
O28 Ti5 O34 Ti4 -1.64(15) . . . . ?
O29 Ti4 O26 C70 -97.9(11) . . . . ?
O29 Ti4 O35 Ti2 45.0(5) . . . . ?
O29 Ti4 O35 Ti3 -119.4(2) . . . . ?
O30 Ti5 O31 C67 152.1(6) . . . . ?
O30 Ti5 O34 Ti3 -115.4(3) . . . . ?
O30 Ti5 O34 Ti4 90.6(2) . . . . ?
O31 Ti5 O30 C76 -128.0(13) . . . . ?
O31 Ti5 O30 C97 -146(2) . . . . ?
O31 Ti5 O34 Ti3 66.5(3) . . . . ?
O31 Ti5 O34 Ti4 -87.5(2) . . . . ?
O32 Ti5 O30 C76 -31.9(14) . . . . ?
O32 Ti5 O30 C97 -50(2) . . . . ?
O32 Ti5 O31 C67 50.4(6) . . . . ?
O32 Ti5 O34 Ti3 -18.8(2) . . . . ?
O32 Ti5 O34 Ti4 -172.73(17) . . . . ?
O32 N4 C49 C48 0.9(6) . . . . ?
O32 N4 C49 C50 178.3(3) . . . . ?
O33 Ti1 O22 C52 50.2(5) . . . . ?
O33 Ti1 O23 C58 76.0(5) . . . . ?
O33 N3 C50 C49 -176.4(3) . . . . ?
O33 N3 C50 C51 2.9(5) . . . . ?
O34 Ti3 O27 C64 -170.6(18) . . . . ?
O34 Ti3 O27 C90 -141.4(4) . . . . ?
O34 Ti4 O26 C70 94.0(11) . . . . ?
O34 Ti4 O29 C79 107(3) . . . . ?
O34 Ti4 O35 Ti2 159.2(4) . . . . ?
O34 Ti4 O35 Ti3 -5.23(12) . . . . ?
O34 Ti5 O30 C76 53.4(14) . . . . ?
O34 Ti5 O30 C97 35(2) . . . . ?
O34 Ti5 O31 C67 -29.6(7) . . . . ?
O35 Ti2 O24 C82 62.2(11) . . . . ?
O35 Ti2 O25 C61 152.4(13) . . . . ?
O35 Ti3 O27 C64 -97.9(18) . . . . ?
O35 Ti3 O27 C90 -68.6(5) . . . . ?
O35 Ti4 O26 C70 12.4(11) . . . . ?
O35 Ti4 O29 C79 -168(3) . . . . ?
O36 Ti1 O22 C52 -27.9(8) . . . . ?
O36 Ti1 O23 C58 159.0(4) . . . . ?
O36 Ti2 O24 C82 141.3(11) . . . . ?
O36 Ti2 O25 C61 69.6(13) . . . . ?
O36 Ti3 O27 C64 -24.4(18) . . . . ?
O36 Ti3 O27 C90 4.8(5) . . . . ?
N1 Ti8 O15 C30 77.1(5) . . . . ?
N2 Ti8 O15 C30 144.8(5) . . . . ?
N2 C44 C45 N1 1.9(5) . . . . ?
N2 C44 C45 C46 -177.6(4) . . . . ?
N3 Ti3 O27 C64 50.4(18) . . . . ?
N3 Ti3 O27 C90 79.7(4) . . . . ?
N4 Ti3 O27 C64 118.1(18) . . . . ?
N4 Ti3 O27 C90 147.4(4) . . . . ?
N4 C49 C50 N3 3.9(5) . . . . ?
N4 C49 C50 C51 -175.4(4) . . . . ?
C1 C2 C3 S1 -1.1(6) . . . . ?
C1 C2 C3 C6 177.9(4) . . . . ?
C1 C4 C5 O1 -176.3(4) . . . . ?
C1 C4 C5 O2 3.8(6) . . . . ?
C2 C1 C4 S1 -0.5(6) . . . . ?
C2 C1 C4 C5 178.6(4) . . . . ?
C2 C3 C6 O3 179.5(5) . . . . ?
C2 C3 C6 O4 -1.2(6) . . . . ?
C3 S1 C4 C1 -0.1(4) . . . . ?
C3 S1 C4 C5 -179.3(3) . . . . ?
C4 S1 C3 C2 0.7(4) . . . . ?
C4 S1 C3 C6 -178.4(3) . . . . ?
C4 C1 C2 C3 1.0(7) . . . . ?
C47 C44 C45 N1 -179.5(4) . . . . ?
C47 C44 C45 C46 0.9(6) . . . . ?
C48 C49 C50 N3 -178.6(4) . . . . ?
C48 C49 C50 C51 2.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.740
_oxdiff_exptl_absorpt_empirical_full_min 0.636
