# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2034734'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C168 H72 N0 O72 Ti8'
_chemical_formula_sum            'C168 H72 N0 O72 Ti8'
_chemical_formula_weight         3625.45

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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   30.6341(10)
_cell_length_b                   30.6341(10)
_cell_length_c                   14.3054(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13424.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4329
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      54.5420
_cell_measurement_theta_min      2.8800

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_F_000             3664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.447
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(4)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            10907
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.885
_diffrn_reflns_theta_max         49.999
_diffrn_reflns_theta_full        49.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5955
_reflns_number_gt                3702
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.985

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1154 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.174(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5955
_refine_ls_number_parameters     560
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.1021
_refine_ls_wR_factor_ref         0.2957
_refine_ls_wR_factor_gt          0.2530
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          1.602
_refine_ls_shift/su_mean         0.271

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.6444(2) 0.6422(2) 0.9520(5) 0.149(2) Uani 1 1 d . . . . .
Ti2 Ti 0.6396(2) 0.3523(2) 0.5321(5) 0.162(2) Uani 1 1 d . . . . .
O4 O 0.8416(6) 0.6849(5) 1.6083(17) 0.155(8) Uani 1 1 d D . . . .
C4 C 0.7393(7) 0.6748(7) 1.2765(18) 0.103(8) Uani 1 1 d . U . . .
O1 O 0.6619(5) 0.6787(5) 1.0362(13) 0.124(5) Uani 1 1 d . . . . .
C11 C 0.7675(7) 0.6731(7) 1.3669(19) 0.106(7) Uani 1 1 d D U . . .
C5 C 0.7136(8) 0.7127(7) 1.2613(17) 0.130(10) Uani 1 1 d D U . . .
H5 H 0.7131 0.7366 1.3014 0.156 Uiso 1 1 calc R U . . .
O16 O 0.6158(7) 0.3912(7) 0.4518(15) 0.177(8) Uani 1 1 d . . . . .
C12 C 0.7900(7) 0.7139(6) 1.393(2) 0.108(7) Uani 1 1 d . U . . .
H12 H 0.7862 0.7388 1.3570 0.129 Uiso 1 1 calc R U . . .
C3 C 0.7360(9) 0.6402(8) 1.2189(16) 0.110(7) Uani 1 1 d D U . . .
H3 H 0.7520 0.6154 1.2346 0.132 Uiso 1 1 calc R U . . .
O2 O 0.6909(7) 0.6046(6) 0.9974(11) 0.160(8) Uani 1 1 d D . . . .
O3 O 0.7445(9) 0.5715(5) 1.0939(15) 0.193(12) Uani 1 1 d D . . . .
C6 C 0.6892(8) 0.7098(9) 1.179(3) 0.140(11) Uani 1 1 d . U . . .
H6 H 0.6724 0.7338 1.1612 0.168 Uiso 1 1 calc R U . . .
C1 C 0.6886(8) 0.6731(10) 1.121(2) 0.125(9) Uani 1 1 d . U . . .
C8 C 0.8166(9) 0.6790(8) 1.529(2) 0.117(8) Uani 1 1 d . U . . .
C2 C 0.7111(8) 0.6383(6) 1.1389(16) 0.108(7) Uani 1 1 d D U . . .
C10 C 0.7708(9) 0.6379(9) 1.4197(17) 0.117(8) Uani 1 1 d . U . . .
H10 H 0.7577 0.6118 1.4019 0.141 Uiso 1 1 calc R U . . .
O5 O 0.8165(7) 0.6022(5) 1.6499(14) 0.152(8) Uani 1 1 d D . . . .
C9 C 0.7961(7) 0.6410(8) 1.5090(17) 0.115(8) Uani 1 1 d D U . . .
C7 C 0.7153(9) 0.6004(9) 1.0756(17) 0.149(11) Uani 1 1 d D U . . .
C13 C 0.8144(6) 0.7154(6) 1.4646(13) 0.073(5) Uani 1 1 d D U . . .
H13 H 0.8311 0.7402 1.4757 0.087 Uiso 1 1 calc R U . . .
O7 O 0.6295(9) 0.5929(10) 0.8596(17) 0.209(11) Uani 1 1 d D . . . .
O6 O 0.7802(8) 0.5646(6) 1.5349(16) 0.192(12) Uani 1 1 d D . . . .
C36 C 0.5809(10) 0.4217(8) 0.4473(9) 0.140(8) Uani 1 1 d D U . . .
O8 O 0.6022(7) 0.6195(7) 1.0343(10) 0.161(8) Uani 1 1 d D . . . .
C14 C 0.7971(12) 0.5993(10) 1.564(3) 0.168(13) Uani 1 1 d . U . . .
O9 O 0.5434(13) 0.577(2) 1.091(3) 0.41(3) Uani 1 1 d D . . . .
C37 C 0.5543(11) 0.4255(8) 0.511(2) 0.130(9) Uani 1 1 d . U . . .
C39 C 0.5142(9) 0.4799(13) 0.438(2) 0.166(12) Uani 1 1 d D U . . .
C40 C 0.5461(9) 0.4789(11) 0.359(3) 0.189(16) Uani 1 1 d . U . . .
H40 H 0.5439 0.4985 0.3099 0.227 Uiso 1 1 calc R U . . .
C15 C 0.5939(11) 0.5672(9) 0.872(3) 0.28(3) Uani 1 1 d . U . . .
C41 C 0.5836(11) 0.4439(11) 0.363(3) 0.175(15) Uani 1 1 d . U . . .
H41 H 0.6041 0.4389 0.3161 0.210 Uiso 1 1 calc R U . . .
O17 O 0.5880(8) 0.3725(8) 0.6032(14) 0.180(8) Uani 1 1 d D . . . .
C42 C 0.5572(11) 0.3982(11) 0.598(3) 0.23(3) Uani 1 1 d D U . . .
C16 C 0.5724(15) 0.5623(16) 0.941(4) 0.27(3) Uani 1 1 d D U . . .
C38 C 0.5228(9) 0.4553(8) 0.510(3) 0.176(15) Uani 1 1 d D U . . .
H38 H 0.5059 0.4587 0.5637 0.211 Uiso 1 1 calc R U . . .
O18 O 0.5305(10) 0.4016(9) 0.663(2) 0.224(13) Uani 1 1 d D . . . .
C18 C 0.5179(14) 0.5127(12) 0.877(5) 0.31(4) Uani 1 1 d D U . . .
C17 C 0.534(2) 0.537(2) 0.953(3) 0.26(3) Uani 1 1 d . U . . .
H17 H 0.5203 0.5371 1.0108 0.315 Uiso 1 1 calc R U . . .
O10 O 0.6569(9) 0.3186(8) 0.6313(16) 0.193(10) Uani 1 1 d . . . . .
C21 C 0.5761(15) 0.5898(11) 1.020(2) 0.187(16) Uani 1 1 d . U . . .
C20 C 0.597(2) 0.5291(19) 0.817(6) 0.36(5) Uani 1 1 d D U . . .
H20 H 0.6219 0.5153 0.7929 0.436 Uiso 1 1 calc R U . . .
C19 C 0.550(2) 0.5174(18) 0.810(7) 0.33(4) Uani 1 1 d . U . . .
H19 H 0.5411 0.5121 0.7492 0.391 Uiso 1 1 calc R U . . .
C31 C 0.7603(8) 0.3527(16) 0.996(4) 0.20(2) Uani 1 1 d . U . . .
H31 H 0.7440 0.3760 0.9728 0.246 Uiso 1 1 calc R U . . .
C25 C 0.7295(10) 0.3203(12) 0.864(2) 0.134(9) Uani 1 1 d . U . . .
C32 C 0.7609(17) 0.3196(13) 0.949(3) 0.18(3) Uani 1 1 d . U . . .
C33 C 0.7855(7) 0.2881(11) 0.983(2) 0.111(8) Uani 1 1 d . U . . .
H33 H 0.7850 0.2629 0.9464 0.133 Uiso 1 1 calc R U . . .
C34 C 0.8095(10) 0.2849(11) 1.0536(19) 0.137(10) Uani 1 1 d D U . . .
H34 H 0.8248 0.2597 1.0686 0.164 Uiso 1 1 calc R U . . .
C26 C 0.7101(9) 0.2840(12) 0.8517(19) 0.125(9) Uani 1 1 d . U . . .
H26 H 0.7097 0.2611 0.8945 0.150 Uiso 1 1 calc R U . . .
C27 C 0.6862(12) 0.2835(11) 0.750(3) 0.183(16) Uani 1 1 d . U . . .
H27 H 0.6787 0.2573 0.7215 0.220 Uiso 1 1 calc R U . . .
C29 C 0.8111(9) 0.3218(10) 1.106(2) 0.125(9) Uani 1 1 d . U . . .
C30 C 0.7844(10) 0.3595(10) 1.091(2) 0.143(11) Uani 1 1 d D U . . .
C23 C 0.7039(18) 0.3580(10) 0.733(3) 0.185(19) Uani 1 1 d . U . . .
C22 C 0.6781(9) 0.3200(10) 0.712(2) 0.122(8) Uani 1 1 d . U . . .
C24 C 0.7265(12) 0.3579(11) 0.812(3) 0.155(13) Uani 1 1 d . U . . .
H24 H 0.7403 0.3833 0.8323 0.186 Uiso 1 1 calc R U . . .
O13 O 0.8312(7) 0.3207(7) 1.196(2) 0.164(8) Uani 1 1 d D . . . .
O11 O 0.6745(12) 0.3867(10) 0.589(2) 0.219(12) Uani 1 1 d D . . . .
O12 O 0.7246(11) 0.4257(9) 0.672(2) 0.249(14) Uani 1 1 d D . . . .
C28 C 0.6994(12) 0.3934(11) 0.657(3) 0.30(4) Uani 1 1 d D U . . .
C35 C 0.7869(16) 0.3928(14) 1.136(4) 0.22(2) Uani 1 1 d . U . . .
O15 O 0.7648(8) 0.4293(8) 1.1356(19) 0.182(8) Uani 1 1 d D . . . .
O14 O 0.8019(8) 0.4006(6) 1.222(2) 0.182(10) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.730(18) . ?
Ti1 O8 1.882(16) . ?
Ti1 O2 1.95(2) . ?
Ti1 O4 1.893(19) 8_463 ?
Ti1 O5 1.95(2) 8_463 ?
Ti1 O7 2.06(3) . ?
Ti2 O16 1.81(2) . ?
Ti2 O11 1.71(3) . ?
Ti2 O10 1.83(2) . ?
Ti2 O13 1.85(2) 3_644 ?
Ti2 O17 1.98(2) . ?
Ti2 O14 2.16(3) 3_644 ?
O4 C8 1.38(3) . ?
O4 Ti1 1.893(19) 7_645 ?
C4 C3 1.35(3) . ?
C4 C5 1.42(3) . ?
C4 C11 1.56(3) . ?
O1 C1 1.47(3) . ?
C11 C10 1.32(3) . ?
C11 C12 1.48(3) . ?
C5 C6 1.40(4) . ?
C5 H5 0.9300 . ?
O16 C36 1.42(3) . ?
C12 C13 1.27(3) . ?
C12 H12 0.9300 . ?
C3 C2 1.38(3) . ?
C3 H3 0.9300 . ?
O2 C7 1.35(2) . ?
O3 C7 1.29(2) . ?
C6 C1 1.40(4) . ?
C6 H6 0.9300 . ?
C1 C2 1.30(3) . ?
C8 C9 1.36(3) . ?
C8 C13 1.45(3) . ?
C2 C7 1.48(3) . ?
C10 C9 1.50(3) . ?
C10 H10 0.9300 . ?
O5 C14 1.37(4) . ?
O5 Ti1 1.95(2) 7_645 ?
C9 C14 1.50(4) . ?
C13 H13 0.9300 . ?
O7 C15 1.36(4) . ?
O6 C14 1.25(4) . ?
C36 C37 1.23(3) . ?
C36 C41 1.39(4) . ?
O8 C21 1.23(3) . ?
O9 C21 1.48(5) . ?
C37 C38 1.33(3) . ?
C37 C42 1.49(4) . ?
C39 C38 1.30(4) . ?
C39 C40 1.49(4) . ?
C39 C39 1.51(6) 6_554 ?
C40 C41 1.57(4) . ?
C40 H40 0.9300 . ?
C15 C16 1.19(6) . ?
C15 C20 1.41(6) . ?
C41 H41 0.9300 . ?
O17 C42 1.23(2) . ?
C42 O18 1.25(3) . ?
C16 C21 1.42(6) . ?
C16 C17 1.40(6) . ?
C38 H38 0.9300 . ?
C18 C19 1.40(6) . ?
C18 C18 1.35(11) 6_554 ?
C18 C17 1.42(5) . ?
C17 H17 0.9300 . ?
O10 C22 1.32(3) . ?
C20 C19 1.49(8) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C31 C32 1.21(6) . ?
C31 C30 1.56(6) . ?
C31 H31 0.9300 . ?
C25 C26 1.27(4) . ?
C25 C24 1.37(4) . ?
C25 C32 1.55(6) . ?
C32 C33 1.31(6) . ?
C33 C34 1.26(3) . ?
C33 H33 0.9300 . ?
C34 C29 1.36(4) . ?
C34 H34 0.9300 . ?
C26 C27 1.62(5) . ?
C26 H26 0.9300 . ?
C27 C22 1.27(4) . ?
C27 H27 0.9300 . ?
C29 O13 1.42(4) . ?
C29 C30 1.43(4) . ?
C30 C35 1.21(5) . ?
C23 C24 1.33(5) . ?
C23 C22 1.44(5) . ?
C23 C28 1.54(6) . ?
C24 H24 0.9300 . ?
O13 Ti2 1.85(2) 4_565 ?
O11 C28 1.26(3) . ?
O12 C28 1.27(2) . ?
C35 O14 1.33(5) . ?
C35 O15 1.31(5) . ?
O14 Ti2 2.16(3) 4_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O8 91.0(8) . . ?
O1 Ti1 O2 85.6(8) . . ?
O8 Ti1 O2 94.4(10) . . ?
O1 Ti1 O4 96.9(9) . 8_463 ?
O8 Ti1 O4 172.0(10) . 8_463 ?
O2 Ti1 O4 84.9(9) . 8_463 ?
O1 Ti1 O5 93.0(10) . 8_463 ?
O8 Ti1 O5 91.4(9) . 8_463 ?
O2 Ti1 O5 174.1(8) . 8_463 ?
O4 Ti1 O5 89.7(8) 8_463 8_463 ?
O1 Ti1 O7 172.2(11) . . ?
O8 Ti1 O7 88.8(9) . . ?
O2 Ti1 O7 86.7(9) . . ?
O4 Ti1 O7 83.3(11) 8_463 . ?
O5 Ti1 O7 94.8(10) 8_463 . ?
O16 Ti2 O11 98.6(12) . . ?
O16 Ti2 O10 168.2(9) . . ?
O11 Ti2 O10 78.3(13) . . ?
O16 Ti2 O13 94.0(10) . 3_644 ?
O11 Ti2 O13 97.2(16) . 3_644 ?
O10 Ti2 O13 97.6(10) . 3_644 ?
O16 Ti2 O17 78.3(9) . . ?
O11 Ti2 O17 93.5(16) . . ?
O10 Ti2 O17 90.5(10) . . ?
O13 Ti2 O17 167.7(10) 3_644 . ?
O16 Ti2 O14 89.2(11) . 3_644 ?
O11 Ti2 O14 172.2(12) . 3_644 ?
O10 Ti2 O14 94.1(12) . 3_644 ?
O13 Ti2 O14 81.8(10) 3_644 3_644 ?
O17 Ti2 O14 88.4(10) . 3_644 ?
C8 O4 Ti1 129.9(16) . 7_645 ?
C3 C4 C5 121(2) . . ?
C3 C4 C11 121.5(19) . . ?
C5 C4 C11 118(2) . . ?
C1 O1 Ti1 132.1(18) . . ?
C10 C11 C12 121(2) . . ?
C10 C11 C4 123.1(18) . . ?
C12 C11 C4 116(2) . . ?
C6 C5 C4 112(2) . . ?
C6 C5 H5 123.9 . . ?
C4 C5 H5 124.2 . . ?
C36 O16 Ti2 140.0(13) . . ?
C13 C12 C11 121(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 119.0 . . ?
C4 C3 C2 126(2) . . ?
C4 C3 H3 117.1 . . ?
C2 C3 H3 117.2 . . ?
C7 O2 Ti1 137.5(17) . . ?
C5 C6 C1 124(3) . . ?
C5 C6 H6 117.7 . . ?
C1 C6 H6 118.5 . . ?
C2 C1 O1 124(3) . . ?
C2 C1 C6 123(3) . . ?
O1 C1 C6 114(2) . . ?
C9 C8 O4 123(2) . . ?
C9 C8 C13 120(3) . . ?
O4 C8 C13 117(2) . . ?
C1 C2 C3 115(2) . . ?
C1 C2 C7 125(2) . . ?
C3 C2 C7 120(2) . . ?
C11 C10 C9 118(2) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.9 . . ?
C14 O5 Ti1 132(2) . 7_645 ?
C8 C9 C14 128(3) . . ?
C8 C9 C10 118(3) . . ?
C14 C9 C10 114(2) . . ?
O3 C7 O2 128(2) . . ?
O3 C7 C2 118.4(18) . . ?
O2 C7 C2 113(2) . . ?
C12 C13 C8 121(2) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.9 . . ?
C15 O7 Ti1 121(2) . . ?
C37 C36 C41 130(3) . . ?
C37 C36 O16 122(2) . . ?
C41 C36 O16 108.6(19) . . ?
C21 O8 Ti1 128(2) . . ?
O5 C14 O6 122(2) . . ?
O5 C14 C9 115(3) . . ?
O6 C14 C9 122(3) . . ?
C36 C37 C38 122(3) . . ?
C36 C37 C42 121(3) . . ?
C38 C37 C42 116(3) . . ?
C38 C39 C40 117(3) . . ?
C38 C39 C39 126(2) . 6_554 ?
C40 C39 C39 113(3) . 6_554 ?
C39 C40 C41 118(3) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 121.2 . . ?
C16 C15 O7 129(4) . . ?
C16 C15 C20 113(4) . . ?
O7 C15 C20 110(4) . . ?
C36 C41 C40 109(3) . . ?
C36 C41 H41 125.3 . . ?
C40 C41 H41 126.2 . . ?
C42 O17 Ti2 141(2) . . ?
O18 C42 O17 121(3) . . ?
O18 C42 C37 122(2) . . ?
O17 C42 C37 117(3) . . ?
C15 C16 C21 123(3) . . ?
C15 C16 C17 129(6) . . ?
C21 C16 C17 107(4) . . ?
C37 C38 C39 124(4) . . ?
C37 C38 H38 117.7 . . ?
C39 C38 H38 118.5 . . ?
C19 C18 C18 130(3) . 6_554 ?
C19 C18 C17 103(5) . . ?
C18 C18 C17 127(4) 6_554 . ?
C16 C17 C18 119(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.0 . . ?
C22 O10 Ti2 143(2) . . ?
O8 C21 C16 129(3) . . ?
O8 C21 O9 122(4) . . ?
C16 C21 O9 110(3) . . ?
C19 C20 C15 100(6) . . ?
C19 C20 H20 129.1 . . ?
C15 C20 H20 131.3 . . ?
C20 C19 C18 132(7) . . ?
C20 C19 H19 114.6 . . ?
C18 C19 H19 113.6 . . ?
C32 C31 C30 125(4) . . ?
C32 C31 H31 118.2 . . ?
C30 C31 H31 116.4 . . ?
C26 C25 C24 129(3) . . ?
C26 C25 C32 113(3) . . ?
C24 C25 C32 119(3) . . ?
C31 C32 C33 115(5) . . ?
C31 C32 C25 114(5) . . ?
C33 C32 C25 131(2) . . ?
C32 C33 C34 133(4) . . ?
C32 C33 H33 113.8 . . ?
C34 C33 H33 112.9 . . ?
C29 C34 C33 114(3) . . ?
C29 C34 H34 122.9 . . ?
C33 C34 H34 123.3 . . ?
C25 C26 C27 110(3) . . ?
C25 C26 H26 125.6 . . ?
C27 C26 H26 124.3 . . ?
C22 C27 C26 118(3) . . ?
C22 C27 H27 120.6 . . ?
C26 C27 H27 121.6 . . ?
C34 C29 O13 120(3) . . ?
C34 C29 C30 124(3) . . ?
O13 C29 C30 114(2) . . ?
C35 C30 C31 127(3) . . ?
C35 C30 C29 124(3) . . ?
C31 C30 C29 107(3) . . ?
C24 C23 C22 117(3) . . ?
C24 C23 C28 130(4) . . ?
C22 C23 C28 112(4) . . ?
C27 C22 O10 117(3) . . ?
C27 C22 C23 121(3) . . ?
O10 C22 C23 118(3) . . ?
C23 C24 C25 120(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 120.5 . . ?
C29 O13 Ti2 137.6(18) . 4_565 ?
C28 O11 Ti2 148(3) . . ?
O11 C28 O12 129(5) . . ?
O11 C28 C23 119(3) . . ?
O12 C28 C23 112(4) . . ?
O14 C35 O15 92(4) . . ?
O14 C35 C30 132(3) . . ?
O15 C35 C30 133(3) . . ?
C35 O14 Ti2 121(3) . 4_565 ?

_refine_diff_density_max         0.843
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.098




# start Validation Reply Form
_vrf_SHFSU01_I                   
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The crystal under investigation showed no significant intensity
above 1.28\A resolution.
;
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal under investigation showed no significant intensity
above 1.28\A resolution.
;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.50 Ang-1 
RESPONSE: The crystal under investigation showed no significant intensity
above 1.28\A resolution.
;
_vrf_PLAT080_I                   
;
PROBLEM: Maximum Shift/Error ............................       1.60 Why ? 
RESPONSE: Low resolution data.
;
_vrf_PLAT234_I                   
;
PROBLEM: Large Hirshfeld Difference O5       --C14      .       0.33 Ang.  
RESPONSE: Low resolution data.
;
# end Validation Reply Form
