# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 
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data_mo_b8_0m
_database_code_depnum_ccdc_archive 'CCDC 1999136'
loop_
_audit_author_name
_audit_author_address
'Ning Li'
;Yangzhou University
China
;
_audit_update_record             
;
2020-04-25 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_audit_creation_date             2020-01-14
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H76 O15 Ti4'
_chemical_formula_sum            'C71 H76 O15 Ti4'
_chemical_formula_weight         1360.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.731(8)
_cell_length_b                   16.579(7)
_cell_length_c                   21.872(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.786(6)
_cell_angle_gamma                90
_cell_volume                     6672(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2478
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0693 before and 0.0595 after correction. The Ratio of minimum to maximum transmission is 0.8408. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2840
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30619
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.551
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6343
_reflns_number_total             11619
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         11619
_refine_ls_number_restraints     724
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+2.6102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H57B,H57,H57A} of C57, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups, {H62A,H62B,H62C} of C62A, {H61D,H61E,H61F} of C61B,
  {H62D,H62E,H62F} of C62B, {H70A,H70B,H70C} of C70A, {H71A,H71B,H71C} of C71A,
  {H59G,H59H,H59I} of C59A, {H70D,H70E,H70F} of C70B, {H59D,H59E,H59F} of C59B,
  {H58D,H58E,H58F} of C58B, {H58G,H58H,H58I} of C58C, {H71D,H71E,H71F} of C71B,
  {H59A,H59B,H59C} of C59C, {H61A,H61B,H61C} of C61A, {H64A,H64B,H64C} of C64,
  {H67A,H67B,H67C} of C67, {H65A,H65B,H65C} of C65, {H68A,H68B,H68C} of C68,
  {H58A,H58B,H58C} of C58A
2. Restrained distances
 C58C-C57 = C58A-C57 = C58B-C57 = C59A-C57 = C59C-C57 = C57-C59B
 1.5 with sigma of 0.02
 C58C-C58B
 2.4 with sigma of 0.02
 O16-C69A = O16-C69B
 1.45 with sigma of 0.02
 O16-H16
 0.85 with sigma of 0.01
 O16-H16A
 0.85 with sigma of 0.01
 C69A-H16
 1.873066 with sigma of 0.02
 C69B-H16A
 1.908627 with sigma of 0.02
 Ti4-H16A
 2.61823 with sigma of 0.02
 Ti4-H16
 2.630569 with sigma of 0.02
3. Rigid bond restraints
 Ti4, O15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C58A \\sim
C59C \\sim C60A \\sim C61A \\sim C62A \\sim C69A \\sim C71A \\sim C71B \\sim
C58B \\sim C59B \\sim C60B \\sim C61B \\sim C62B \\sim C69B \\sim C70A \\sim
C70B \\sim C58C \\sim C59A \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim
O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim
O15 \\sim O16: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
5. Others
 1*[Sof(C58A)+Sof(H58A)+Sof(H58B)+Sof(H58C)+Sof(C59C)+Sof(H59A)+Sof(H59B)+
 Sof(H59C)]+1*[Sof(C58B)+Sof(H58D)+Sof(H58E)+Sof(H58F)+Sof(C59B)+Sof(H59D)+
 Sof(H59E)+Sof(H59F)]+1*[Sof(C58C)+Sof(H58G)+Sof(H58H)+Sof(H58I)+Sof(C59A)+
 Sof(H59G)+Sof(H59H)+Sof(H59I)]=1 with esd of 0.0001
 Sof(H16A)=Sof(C69B)=Sof(H69B)=Sof(C70A)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C70B)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(1)
 Sof(H16)=Sof(C69A)=Sof(H69A)=Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C71B)=Sof(H71D)=Sof(H71E)=Sof(H71F)=FVAR(1)
 Sof(C60B)=Sof(H60B)=Sof(C61B)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C62B)=
 Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(2)
 Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62A)=
 Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(2)
 Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59C)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=FVAR(3)
 Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=FVAR(4)
 Sof(C58C)=Sof(H58G)=Sof(H58H)=Sof(H58I)=Sof(C59A)=Sof(H59G)=Sof(H59H)=
 Sof(H59I)=FVAR(5)
 Fixed Sof: H57B(0.33333) H57(0.33333) H57A(0.33333)
6.a Ternary CH refined with riding coordinates:
 C57(H57B), C57(H57), C57(H57A), C63(H63), C66(H66), C60A(H60A), C69A(H69A),
 C60B(H60B), C69B(H69B)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C35(H35A,H35B),
 C42(H42A,H42B), C49(H49A,H49B), C56(H56A,H56B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C16(H16B), C17(H17),
 C18(H18), C23(H23), C24(H24), C25(H25), C30(H30), C31(H31), C32(H32), C37(H37),
  C38(H38), C39(H39), C44(H44), C45(H45), C46(H46), C51(H51), C52(H52), C53(H53)
6.d Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C58A(H58A,H58B,H58C), C59C(H59A,H59B,H59C), C61A(H61A,H61B,H61C),
 C62A(H62A,H62B,H62C), C71A(H71A,H71B,H71C), C71B(H71D,H71E,H71F), C58B(H58D,
 H58E,H58F), C59B(H59D,H59E,H59F), C61B(H61D,H61E,H61F), C62B(H62D,H62E,H62F),
 C70A(H70A,H70B,H70C), C70B(H70D,H70E,H70F), C58C(H58G,H58H,H58I), C59A(H59G,
 H59H,H59I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.31045(4) 0.35498(5) 0.71979(4) 0.0449(3) Uani 1 1 d . . . . .
Ti2 Ti 0.45696(5) 0.41320(5) 0.67508(3) 0.0428(2) Uani 1 1 d . . . . .
Ti3 Ti 0.48001(4) 0.42497(5) 0.81598(3) 0.0378(2) Uani 1 1 d . . . . .
Ti4 Ti 0.62275(5) 0.34336(6) 0.78133(4) 0.0444(3) Uani 1 1 d D U . . .
O1 O 0.23067(17) 0.3624(2) 0.65752(15) 0.0595(10) Uani 1 1 d . U . . .
O2 O 0.36289(16) 0.3646(2) 0.64014(13) 0.0494(9) Uani 1 1 d . U . . .
O3 O 0.50337(17) 0.3584(2) 0.62282(14) 0.0526(9) Uani 1 1 d . U . . .
O4 O 0.67377(17) 0.3347(2) 0.71755(14) 0.0541(9) Uani 1 1 d . U . . .
O5 O 0.70163(16) 0.32717(18) 0.84459(13) 0.0406(8) Uani 1 1 d . U . . .
O7 O 0.42695(17) 0.3926(2) 0.87137(14) 0.0497(8) Uani 1 1 d . U . . .
O8 O 0.26017(17) 0.3861(2) 0.77982(15) 0.0568(9) Uani 1 1 d . U . . .
O9 O 0.40017(15) 0.41390(19) 0.74551(12) 0.0439(8) Uani 1 1 d . . . . .
O10 O 0.53217(15) 0.40150(19) 0.74691(12) 0.0417(8) Uani 1 1 d . . . . .
O11 O 0.56827(15) 0.36994(18) 0.85907(12) 0.0408(8) Uani 1 1 d . U . . .
O12 O 0.3275(2) 0.2528(2) 0.73547(17) 0.0707(11) Uani 1 1 d . U . . .
O13 O 0.4551(2) 0.5144(2) 0.65154(16) 0.0687(10) Uani 1 1 d . U . . .
O14 O 0.49643(18) 0.52921(19) 0.82973(14) 0.0531(9) Uani 1 1 d . U . . .
O15 O 0.58446(17) 0.24259(19) 0.77609(15) 0.0524(9) Uani 1 1 d . U . . .
O16 O 0.6563(2) 0.4778(2) 0.78653(19) 0.0769(12) Uani 1 1 d D U . . .
H16 H 0.6148(7) 0.5010(12) 0.777(4) 0.115 Uiso 0.745(11) 1 d D U P A 1
H16A H 0.681(11) 0.480(4) 0.824(4) 0.115 Uiso 0.255(11) 1 d D U P A 2
C1 C 0.1736(3) 0.4114(3) 0.6342(2) 0.0576(14) Uani 1 1 d . U . . .
C2 C 0.1098(3) 0.4045(4) 0.6586(3) 0.0638(15) Uani 1 1 d . U . . .
C3 C 0.0507(3) 0.4498(4) 0.6300(3) 0.0815(18) Uani 1 1 d . U . . .
H3 H 0.007100 0.446762 0.644409 0.098 Uiso 1 1 calc R U . . .
C4 C 0.0561(4) 0.4999(5) 0.5801(3) 0.098(2) Uani 1 1 d . U . . .
H4 H 0.015658 0.528715 0.560392 0.117 Uiso 1 1 calc R U . . .
C5 C 0.1212(4) 0.5072(4) 0.5595(3) 0.0869(19) Uani 1 1 d . U . . .
H5 H 0.124099 0.541663 0.526531 0.104 Uiso 1 1 calc R U . . .
C6 C 0.1815(3) 0.4649(3) 0.5866(2) 0.0638(15) Uani 1 1 d . U . . .
C7 C 0.2556(3) 0.4752(3) 0.5700(2) 0.0632(15) Uani 1 1 d . U . . .
H7A H 0.289409 0.491047 0.607306 0.076 Uiso 1 1 calc R U . . .
H7B H 0.253084 0.519248 0.540497 0.076 Uiso 1 1 calc R U . . .
C8 C 0.2862(3) 0.4020(3) 0.5426(2) 0.0537(13) Uani 1 1 d . U . . .
C9 C 0.2619(3) 0.3849(4) 0.4796(2) 0.0652(15) Uani 1 1 d . U . . .
H9 H 0.228448 0.419072 0.455546 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2870(3) 0.3175(4) 0.4524(2) 0.0679(15) Uani 1 1 d . U . . .
H10 H 0.270344 0.306853 0.410426 0.081 Uiso 1 1 calc R U . . .
C11 C 0.3363(3) 0.2665(3) 0.4871(2) 0.0591(14) Uani 1 1 d . U . . .
H11 H 0.352936 0.221729 0.468333 0.071 Uiso 1 1 calc R U . . .
C12 C 0.3620(3) 0.2811(3) 0.5505(2) 0.0495(12) Uani 1 1 d . U . . .
C13 C 0.3363(3) 0.3489(3) 0.5769(2) 0.0478(12) Uani 1 1 d . U . . .
C14 C 0.4163(3) 0.2224(3) 0.5861(2) 0.0576(14) Uani 1 1 d . U . . .
H14A H 0.419526 0.230919 0.630433 0.069 Uiso 1 1 calc R U . . .
H14B H 0.399569 0.167686 0.576544 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4907(3) 0.2330(3) 0.5698(2) 0.0556(13) Uani 1 1 d . U . . .
C16 C 0.5195(3) 0.1766(4) 0.5339(3) 0.0726(16) Uani 1 1 d . U . . .
H16B H 0.493150 0.130362 0.520189 0.087 Uiso 1 1 calc R U . . .
C17 C 0.5870(3) 0.1889(4) 0.5185(3) 0.0844(18) Uani 1 1 d . U . . .
H17 H 0.605455 0.150792 0.494411 0.101 Uiso 1 1 calc R U . . .
C18 C 0.6268(3) 0.2559(4) 0.5379(3) 0.0722(16) Uani 1 1 d . U . . .
H18 H 0.672043 0.262956 0.526891 0.087 Uiso 1 1 calc R U . . .
C19 C 0.6003(3) 0.3145(3) 0.5743(2) 0.0564(13) Uani 1 1 d . U . . .
C20 C 0.5318(3) 0.3015(3) 0.5893(2) 0.0498(12) Uani 1 1 d . U . . .
C21 C 0.6428(3) 0.3907(3) 0.5950(2) 0.0561(13) Uani 1 1 d . U . . .
H21A H 0.644684 0.423590 0.558691 0.067 Uiso 1 1 calc R U . . .
H21B H 0.617071 0.421088 0.621970 0.067 Uiso 1 1 calc R U . . .
C22 C 0.7197(3) 0.3754(3) 0.6292(2) 0.0502(12) Uani 1 1 d . U . . .
C23 C 0.7785(3) 0.3900(4) 0.6008(2) 0.0617(14) Uani 1 1 d . U . . .
H23 H 0.770392 0.410718 0.560553 0.074 Uiso 1 1 calc R U . . .
C24 C 0.8482(3) 0.3748(4) 0.6303(3) 0.0678(15) Uani 1 1 d . U . . .
H24 H 0.886890 0.384860 0.610288 0.081 Uiso 1 1 calc R U . . .
C25 C 0.8606(3) 0.3442(3) 0.6905(2) 0.0604(14) Uani 1 1 d . U . . .
H25 H 0.908031 0.333398 0.710407 0.072 Uiso 1 1 calc R U . . .
C26 C 0.8037(3) 0.3295(3) 0.7217(2) 0.0475(12) Uani 1 1 d . U . . .
C27 C 0.7326(3) 0.3469(3) 0.6903(2) 0.0469(12) Uani 1 1 d . U . . .
C28 C 0.8202(3) 0.2941(3) 0.7869(2) 0.0520(13) Uani 1 1 d . U . . .
H28A H 0.782961 0.254765 0.790722 0.062 Uiso 1 1 calc R U . . .
H28B H 0.866191 0.265618 0.792013 0.062 Uiso 1 1 calc R U . . .
C29 C 0.8244(3) 0.3544(3) 0.8392(2) 0.0477(12) Uani 1 1 d . U . . .
C30 C 0.8878(3) 0.3978(4) 0.8622(2) 0.0612(14) Uani 1 1 d . U . . .
H30 H 0.929547 0.388554 0.845915 0.073 Uiso 1 1 calc R U . . .
C31 C 0.8888(3) 0.4542(4) 0.9088(2) 0.0702(16) Uani 1 1 d . U . . .
H31 H 0.931546 0.481993 0.924208 0.084 Uiso 1 1 calc R U . . .
C32 C 0.8274(3) 0.4696(3) 0.9324(2) 0.0589(14) Uani 1 1 d . U . . .
H32 H 0.828798 0.508827 0.963010 0.071 Uiso 1 1 calc R U . . .
C33 C 0.7628(3) 0.4277(3) 0.9116(2) 0.0470(12) Uani 1 1 d . U . . .
C34 C 0.7632(3) 0.3693(3) 0.8651(2) 0.0437(12) Uani 1 1 d . U . . .
C35 C 0.6932(3) 0.4468(3) 0.9342(2) 0.0495(13) Uani 1 1 d . U . . .
H35A H 0.660206 0.473400 0.900869 0.059 Uiso 1 1 calc R U . . .
H35B H 0.704236 0.484556 0.968532 0.059 Uiso 1 1 calc R U . . .
C36 C 0.6546(3) 0.3744(3) 0.9555(2) 0.0445(11) Uani 1 1 d . U . . .
C37 C 0.6819(3) 0.3392(3) 1.0132(2) 0.0526(13) Uani 1 1 d . U . . .
H37 H 0.723644 0.360575 1.037525 0.063 Uiso 1 1 calc R U . . .
C38 C 0.6493(3) 0.2745(4) 1.0352(2) 0.0636(15) Uani 1 1 d . U . . .
H38 H 0.669127 0.251613 1.073392 0.076 Uiso 1 1 calc R U . . .
C39 C 0.5867(3) 0.2437(3) 0.9999(2) 0.0574(14) Uani 1 1 d . U . . .
H39 H 0.564178 0.199838 1.014862 0.069 Uiso 1 1 calc R U . . .
C40 C 0.5558(3) 0.2769(3) 0.9415(2) 0.0451(11) Uani 1 1 d . U . . .
C41 C 0.5923(2) 0.3405(3) 0.91961(19) 0.0403(11) Uani 1 1 d . U . . .
C42 C 0.4857(3) 0.2411(3) 0.9070(2) 0.0551(13) Uani 1 1 d . U . . .
H42A H 0.487094 0.183009 0.912567 0.066 Uiso 1 1 calc R U . . .
H42B H 0.481352 0.252059 0.862901 0.066 Uiso 1 1 calc R U . . .
C43 C 0.4198(3) 0.2744(3) 0.9291(2) 0.0584(13) Uani 1 1 d . U . . .
C44 C 0.3860(3) 0.2346(4) 0.9717(3) 0.0828(18) Uani 1 1 d . U . . .
H44 H 0.404172 0.185135 0.987545 0.099 Uiso 1 1 calc R U . . .
C45 C 0.3258(4) 0.2668(4) 0.9912(3) 0.0951(19) Uani 1 1 d . U . . .
H45 H 0.305498 0.240161 1.021200 0.114 Uiso 1 1 calc R U . . .
C46 C 0.2958(3) 0.3386(4) 0.9662(3) 0.0813(17) Uani 1 1 d . U . . .
H46 H 0.253662 0.358091 0.977728 0.098 Uiso 1 1 calc R U . . .
C47 C 0.3280(3) 0.3819(3) 0.9240(2) 0.0557(13) Uani 1 1 d . U . . .
C48 C 0.3910(3) 0.3492(3) 0.9086(2) 0.0485(12) Uani 1 1 d . U . . .
C49 C 0.2969(3) 0.4598(3) 0.8958(2) 0.0546(13) Uani 1 1 d . U . . .
H49A H 0.326288 0.478673 0.866611 0.065 Uiso 1 1 calc R U . . .
H49B H 0.299710 0.499893 0.928490 0.065 Uiso 1 1 calc R U . . .
C50 C 0.2193(3) 0.4525(3) 0.8627(2) 0.0544(13) Uani 1 1 d . U . . .
C51 C 0.1624(3) 0.4831(4) 0.8883(3) 0.0701(16) Uani 1 1 d . U . . .
H51 H 0.172835 0.510883 0.925853 0.084 Uiso 1 1 calc R U . . .
C52 C 0.0913(3) 0.4735(4) 0.8596(3) 0.0820(17) Uani 1 1 d . U . . .
H52 H 0.053909 0.495551 0.876874 0.098 Uiso 1 1 calc R U . . .
C53 C 0.0760(3) 0.4303(4) 0.8044(3) 0.0783(17) Uani 1 1 d . U . . .
H53 H 0.027765 0.421931 0.785752 0.094 Uiso 1 1 calc R U . . .
C54 C 0.1304(3) 0.3990(3) 0.7759(3) 0.0616(14) Uani 1 1 d . U . . .
C55 C 0.2028(3) 0.4119(3) 0.8053(2) 0.0539(13) Uani 1 1 d . U . . .
C56 C 0.1093(3) 0.3531(4) 0.7151(3) 0.0670(15) Uani 1 1 d . U . . .
H56A H 0.142849 0.308537 0.714823 0.080 Uiso 1 1 calc R U . . .
H56B H 0.061109 0.330617 0.712838 0.080 Uiso 1 1 calc R U . . .
C57 C 0.3053(5) 0.1787(5) 0.7549(5) 0.127(3) Uani 1 1 d D U . . .
H57B H 0.352420 0.151293 0.760290 0.152 Uiso 0.3333 1 calc R U P B 3
H57 H 0.289418 0.198092 0.792508 0.152 Uiso 0.3333 1 calc R U P C 1
H57A H 0.266968 0.170578 0.718266 0.152 Uiso 0.3333 1 calc R U P D 2
C63 C 0.4812(4) 0.5919(4) 0.8710(3) 0.0844(18) Uani 1 1 d . U . . .
H63 H 0.428214 0.590279 0.866915 0.101 Uiso 1 1 calc R U . . .
C64 C 0.4951(6) 0.6698(5) 0.8506(4) 0.152(4) Uani 1 1 d . U . . .
H64A H 0.480826 0.709085 0.878324 0.228 Uiso 1 1 calc R U . . .
H64B H 0.467860 0.678217 0.809381 0.228 Uiso 1 1 calc R U . . .
H64C H 0.546030 0.675412 0.850341 0.228 Uiso 1 1 calc R U . . .
C65 C 0.5074(5) 0.5728(4) 0.9351(3) 0.119(3) Uani 1 1 d . U . . .
H65A H 0.559608 0.573313 0.943439 0.179 Uiso 1 1 calc R U . . .
H65B H 0.490526 0.520147 0.944027 0.179 Uiso 1 1 calc R U . . .
H65C H 0.489755 0.611982 0.960968 0.179 Uiso 1 1 calc R U . . .
C66 C 0.6101(4) 0.1641(3) 0.7708(3) 0.0728(16) Uani 1 1 d . U . . .
H66 H 0.662526 0.169687 0.772305 0.087 Uiso 1 1 calc R U . . .
C67 C 0.5816(5) 0.1279(5) 0.7107(4) 0.141(3) Uani 1 1 d . U . . .
H67A H 0.601047 0.074438 0.709284 0.212 Uiso 1 1 calc R U . . .
H67B H 0.595430 0.160047 0.678318 0.212 Uiso 1 1 calc R U . . .
H67C H 0.529600 0.125131 0.704781 0.212 Uiso 1 1 calc R U . . .
C68 C 0.6030(4) 0.1145(4) 0.8254(3) 0.114(3) Uani 1 1 d . U . . .
H68A H 0.553102 0.099234 0.822850 0.171 Uiso 1 1 calc R U . . .
H68B H 0.618925 0.145110 0.862757 0.171 Uiso 1 1 calc R U . . .
H68C H 0.632405 0.066933 0.826225 0.171 Uiso 1 1 calc R U . . .
C58A C 0.3590(10) 0.1265(11) 0.7843(10) 0.131(6) Uani 0.464(3) 1 d D U P E 1
H58A H 0.391185 0.113359 0.756393 0.197 Uiso 0.464(3) 1 calc R U P E 1
H58B H 0.336833 0.078062 0.795963 0.197 Uiso 0.464(3) 1 calc R U P E 1
H58C H 0.385961 0.151994 0.820828 0.197 Uiso 0.464(3) 1 calc R U P E 1
C59C C 0.2335(8) 0.1481(12) 0.7224(10) 0.125(5) Uani 0.464(3) 1 d D U P E 1
H59A H 0.234477 0.090255 0.721186 0.187 Uiso 0.464(3) 1 calc R U P E 1
H59B H 0.223192 0.168897 0.680729 0.187 Uiso 0.464(3) 1 calc R U P E 1
H59C H 0.196375 0.165457 0.744414 0.187 Uiso 0.464(3) 1 calc R U P E 1
C60A C 0.4417(14) 0.5817(14) 0.6006(11) 0.106(3) Uani 0.451(15) 1 d . U P F 1
H60A H 0.390857 0.585720 0.579393 0.127 Uiso 0.451(15) 1 calc R U P F 1
C61A C 0.4677(15) 0.6567(13) 0.6501(10) 0.133(5) Uani 0.451(15) 1 d . U P F 1
H61A H 0.436583 0.658879 0.680239 0.199 Uiso 0.451(15) 1 calc R U P F 1
H61B H 0.464725 0.706762 0.627657 0.199 Uiso 0.451(15) 1 calc R U P F 1
H61C H 0.516957 0.647854 0.670852 0.199 Uiso 0.451(15) 1 calc R U P F 1
C62A C 0.4891(14) 0.5551(16) 0.5615(10) 0.133(6) Uani 0.451(15) 1 d . U P F 1
H62A H 0.490402 0.594503 0.529513 0.200 Uiso 0.451(15) 1 calc R U P F 1
H62B H 0.472099 0.504648 0.542741 0.200 Uiso 0.451(15) 1 calc R U P F 1
H62C H 0.537100 0.548258 0.585632 0.200 Uiso 0.451(15) 1 calc R U P F 1
C69A C 0.7065(5) 0.5382(5) 0.7762(4) 0.066(2) Uani 0.745(11) 1 d D U P A 1
H69A H 0.756234 0.516997 0.785063 0.079 Uiso 0.745(11) 1 calc R U P A 1
C71A C 0.6861(7) 0.5654(9) 0.7067(7) 0.076(4) Uani 0.745(11) 1 d . U P A 1
H71A H 0.641227 0.594979 0.700472 0.113 Uiso 0.745(11) 1 calc R U P A 1
H71B H 0.680541 0.518774 0.680186 0.113 Uiso 0.745(11) 1 calc R U P A 1
H71C H 0.723887 0.599207 0.696643 0.113 Uiso 0.745(11) 1 calc R U P A 1
C71B C 0.6998(7) 0.6102(11) 0.8169(9) 0.089(4) Uani 0.745(11) 1 d . U P A 1
H71D H 0.653687 0.635888 0.802954 0.134 Uiso 0.745(11) 1 calc R U P A 1
H71E H 0.738178 0.647750 0.814383 0.134 Uiso 0.745(11) 1 calc R U P A 1
H71F H 0.703261 0.592810 0.859189 0.134 Uiso 0.745(11) 1 calc R U P A 1
C58B C 0.3491(17) 0.1131(16) 0.7414(16) 0.134(7) Uani 0.297(3) 1 d D U P E 2
H58D H 0.347588 0.110329 0.697355 0.201 Uiso 0.297(3) 1 calc R U P E 2
H58E H 0.330828 0.063614 0.755370 0.201 Uiso 0.297(3) 1 calc R U P E 2
H58F H 0.398346 0.121078 0.762478 0.201 Uiso 0.297(3) 1 calc R U P E 2
C59B C 0.2542(14) 0.1832(19) 0.8004(13) 0.120(6) Uani 0.297(3) 1 d D U P E 2
H59D H 0.272312 0.221556 0.832482 0.180 Uiso 0.297(3) 1 calc R U P E 2
H59E H 0.250651 0.131110 0.818763 0.180 Uiso 0.297(3) 1 calc R U P E 2
H59F H 0.206975 0.199873 0.779044 0.180 Uiso 0.297(3) 1 calc R U P E 2
C60B C 0.4681(12) 0.5864(13) 0.6262(9) 0.108(3) Uani 0.549(15) 1 d . U P F 2
H60B H 0.503820 0.604162 0.662307 0.130 Uiso 0.549(15) 1 calc R U P F 2
C61B C 0.4092(12) 0.6494(10) 0.6359(9) 0.135(5) Uani 0.549(15) 1 d . U P F 2
H61D H 0.366949 0.643029 0.603839 0.202 Uiso 0.549(15) 1 calc R U P F 2
H61E H 0.428302 0.702887 0.634035 0.202 Uiso 0.549(15) 1 calc R U P F 2
H61F H 0.396125 0.641020 0.675840 0.202 Uiso 0.549(15) 1 calc R U P F 2
C62B C 0.5105(11) 0.6037(12) 0.5842(9) 0.130(5) Uani 0.549(15) 1 d . U P F 2
H62D H 0.486856 0.586012 0.543663 0.196 Uiso 0.549(15) 1 calc R U P F 2
H62E H 0.556341 0.576496 0.595646 0.196 Uiso 0.549(15) 1 calc R U P F 2
H62F H 0.518553 0.660861 0.583489 0.196 Uiso 0.549(15) 1 calc R U P F 2
C69B C 0.6533(17) 0.5546(11) 0.7585(10) 0.074(4) Uani 0.255(11) 1 d D U P A 2
H69B H 0.606394 0.581608 0.745383 0.089 Uiso 0.255(11) 1 calc R U P A 2
C70A C 0.728(2) 0.605(3) 0.820(3) 0.072(7) Uani 0.255(11) 1 d . U P A 2
H70A H 0.774970 0.584132 0.815182 0.108 Uiso 0.255(11) 1 calc R U P A 2
H70B H 0.720002 0.592646 0.860755 0.108 Uiso 0.255(11) 1 calc R U P A 2
H70C H 0.727181 0.662007 0.813567 0.108 Uiso 0.255(11) 1 calc R U P A 2
C70B C 0.715(2) 0.553(3) 0.711(2) 0.070(6) Uani 0.255(11) 1 d . U P A 2
H70D H 0.725763 0.607741 0.700359 0.105 Uiso 0.255(11) 1 calc R U P A 2
H70E H 0.695480 0.524254 0.673518 0.105 Uiso 0.255(11) 1 calc R U P A 2
H70F H 0.758744 0.527562 0.731601 0.105 Uiso 0.255(11) 1 calc R U P A 2
C58C C 0.295(2) 0.174(3) 0.8195(11) 0.134(7) Uani 0.239(3) 1 d D U P E 3
H58G H 0.340955 0.181748 0.846974 0.201 Uiso 0.239(3) 1 calc R U P E 3
H58H H 0.276430 0.121335 0.826947 0.201 Uiso 0.239(3) 1 calc R U P E 3
H58I H 0.261436 0.214357 0.827058 0.201 Uiso 0.239(3) 1 calc R U P E 3
C59A C 0.270(2) 0.138(2) 0.6961(13) 0.127(7) Uani 0.239(3) 1 d D U P E 3
H59G H 0.247984 0.088830 0.705786 0.190 Uiso 0.239(3) 1 calc R U P E 3
H59H H 0.306635 0.126179 0.671581 0.190 Uiso 0.239(3) 1 calc R U P E 3
H59I H 0.234238 0.172978 0.673003 0.190 Uiso 0.239(3) 1 calc R U P E 3


_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 3.2286(16) . ?
Ti1 O1 1.828(3) . ?
Ti1 O2 2.160(3) . ?
Ti1 O8 1.828(3) . ?
Ti1 O9 1.934(3) . ?
Ti1 O12 1.745(4) . ?
Ti2 Ti3 3.0369(17) . ?
Ti2 O2 1.958(3) . ?
Ti2 O3 1.805(3) . ?
Ti2 O9 2.029(3) . ?
Ti2 O10 1.914(3) . ?
Ti2 O13 1.753(4) . ?
Ti3 Ti4 3.2111(16) . ?
Ti3 O7 1.787(3) . ?
Ti3 O9 1.945(3) . ?
Ti3 O10 1.985(3) . ?
Ti3 O11 1.967(3) . ?
Ti3 O14 1.771(3) . ?
Ti4 O4 1.838(3) . ?
Ti4 O5 1.845(3) . ?
Ti4 O10 1.974(3) . ?
Ti4 O11 2.185(3) . ?
Ti4 O15 1.813(3) . ?
Ti4 O16 2.313(4) . ?
O1 C1 1.363(6) . ?
O2 C13 1.403(5) . ?
O3 C20 1.363(6) . ?
O4 C27 1.362(5) . ?
O5 C34 1.352(5) . ?
O7 C48 1.357(5) . ?
O8 C55 1.368(6) . ?
O11 C41 1.404(5) . ?
O12 C57 1.389(9) . ?
O13 C60A 1.56(2) . ?
O13 C60B 1.358(19) . ?
O14 C63 1.439(6) . ?
O15 C66 1.400(6) . ?
O16 H16 0.857(10) . ?
O16 H16A 0.856(10) . ?
O16 C69A 1.421(8) . ?
O16 C69B 1.409(14) . ?
C1 C2 1.402(8) . ?
C1 C6 1.395(8) . ?
C2 C3 1.385(8) . ?
C2 C56 1.503(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(8) . ?
C6 C7 1.509(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.513(7) . ?
C8 C9 1.398(6) . ?
C8 C13 1.399(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(6) . ?
C12 C13 1.391(7) . ?
C12 C14 1.514(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.513(7) . ?
C15 C16 1.392(7) . ?
C15 C20 1.393(7) . ?
C16 H16B 0.9300 . ?
C16 C17 1.383(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.360(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.405(7) . ?
C19 C20 1.400(7) . ?
C19 C21 1.515(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.514(7) . ?
C22 C23 1.384(7) . ?
C22 C27 1.396(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.367(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(7) . ?
C26 C27 1.408(6) . ?
C26 C28 1.520(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.510(7) . ?
C29 C30 1.399(7) . ?
C29 C34 1.392(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(7) . ?
C33 C34 1.405(6) . ?
C33 C35 1.510(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.519(7) . ?
C36 C37 1.397(6) . ?
C36 C41 1.397(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.364(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.411(6) . ?
C40 C41 1.390(6) . ?
C40 C42 1.508(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.511(7) . ?
C43 C44 1.388(7) . ?
C43 C48 1.393(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.393(7) . ?
C47 C48 1.396(7) . ?
C47 C49 1.500(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.503(7) . ?
C50 C51 1.390(7) . ?
C50 C55 1.407(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.372(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.388(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(7) . ?
C54 C55 1.403(7) . ?
C54 C56 1.518(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57B 0.9800 . ?
C57 H57 0.9800 . ?
C57 H57A 0.9800 . ?
C57 C58A 1.390(14) . ?
C57 C59C 1.488(13) . ?
C57 C58B 1.426(17) . ?
C57 C59B 1.508(17) . ?
C57 C58C 1.464(19) . ?
C57 C59A 1.490(18) . ?
C63 H63 0.9800 . ?
C63 C64 1.407(9) . ?
C63 C65 1.432(8) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66 0.9800 . ?
C66 C67 1.452(8) . ?
C66 C68 1.477(8) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C58A H58A 0.9600 . ?
C58A H58B 0.9600 . ?
C58A H58C 0.9600 . ?
C59C H59A 0.9600 . ?
C59C H59B 0.9600 . ?
C59C H59C 0.9600 . ?
C60A H60A 0.9800 . ?
C60A C61A 1.66(4) . ?
C60A C62A 1.42(3) . ?
C61A H61A 0.9600 . ?
C61A H61B 0.9600 . ?
C61A H61C 0.9600 . ?
C62A H62A 0.9600 . ?
C62A H62B 0.9600 . ?
C62A H62C 0.9600 . ?
C69A H69A 0.9800 . ?
C69A C71A 1.563(18) . ?
C69A C71B 1.51(2) . ?
C71A H71A 0.9600 . ?
C71A H71B 0.9600 . ?
C71A H71C 0.9600 . ?
C71B H71D 0.9600 . ?
C71B H71E 0.9600 . ?
C71B H71F 0.9600 . ?
C58B H58D 0.9600 . ?
C58B H58E 0.9600 . ?
C58B H58F 0.9600 . ?
C59B H59D 0.9600 . ?
C59B H59E 0.9600 . ?
C59B H59F 0.9600 . ?
C60B H60B 0.9800 . ?
C60B C61B 1.56(3) . ?
C60B C62B 1.35(2) . ?
C61B H61D 0.9600 . ?
C61B H61E 0.9600 . ?
C61B H61F 0.9600 . ?
C62B H62D 0.9600 . ?
C62B H62E 0.9600 . ?
C62B H62F 0.9600 . ?
C69B H69B 0.9800 . ?
C69B C70A 1.94(5) . ?
C69B C70B 1.70(6) . ?
C70A H70A 0.9600 . ?
C70A H70B 0.9600 . ?
C70A H70C 0.9600 . ?
C70B H70D 0.9600 . ?
C70B H70E 0.9600 . ?
C70B H70F 0.9600 . ?
C58C H58G 0.9600 . ?
C58C H58H 0.9600 . ?
C58C H58I 0.9600 . ?
C59A H59G 0.9600 . ?
C59A H59H 0.9600 . ?
C59A H59I 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 Ti2 112.13(12) . . ?
O1 Ti1 O2 79.97(14) . . ?
O1 Ti1 O9 136.65(15) . . ?
O2 Ti1 Ti2 36.21(8) . . ?
O8 Ti1 Ti2 135.61(11) . . ?
O8 Ti1 O1 93.26(15) . . ?
O8 Ti1 O2 158.74(15) . . ?
O8 Ti1 O9 100.66(14) . . ?
O9 Ti1 Ti2 36.44(9) . . ?
O9 Ti1 O2 72.30(12) . . ?
O12 Ti1 Ti2 102.41(13) . . ?
O12 Ti1 O1 107.82(18) . . ?
O12 Ti1 O2 97.79(16) . . ?
O12 Ti1 O8 103.47(17) . . ?
O12 Ti1 O9 108.41(16) . . ?
Ti3 Ti2 Ti1 71.30(3) . . ?
O2 Ti2 Ti1 40.66(9) . . ?
O2 Ti2 Ti3 111.66(9) . . ?
O2 Ti2 O9 74.78(12) . . ?
O3 Ti2 Ti1 125.36(11) . . ?
O3 Ti2 Ti3 132.92(11) . . ?
O3 Ti2 O2 92.89(14) . . ?
O3 Ti2 O9 150.06(15) . . ?
O3 Ti2 O10 95.80(14) . . ?
O9 Ti2 Ti1 34.49(8) . . ?
O9 Ti2 Ti3 39.15(8) . . ?
O10 Ti2 Ti1 104.94(10) . . ?
O10 Ti2 Ti3 39.68(9) . . ?
O10 Ti2 O2 138.50(14) . . ?
O10 Ti2 O9 77.72(12) . . ?
O13 Ti2 Ti1 113.80(13) . . ?
O13 Ti2 Ti3 103.17(12) . . ?
O13 Ti2 O2 108.19(16) . . ?
O13 Ti2 O3 106.31(17) . . ?
O13 Ti2 O9 103.47(15) . . ?
O13 Ti2 O10 108.02(16) . . ?
Ti2 Ti3 Ti4 72.55(3) . . ?
O7 Ti3 Ti2 132.62(11) . . ?
O7 Ti3 Ti4 128.81(11) . . ?
O7 Ti3 O9 93.80(14) . . ?
O7 Ti3 O10 150.75(15) . . ?
O7 Ti3 O11 93.45(14) . . ?
O9 Ti3 Ti2 41.20(9) . . ?
O9 Ti3 Ti4 108.90(10) . . ?
O9 Ti3 O10 78.08(12) . . ?
O9 Ti3 O11 142.05(13) . . ?
O10 Ti3 Ti2 38.00(8) . . ?
O10 Ti3 Ti4 35.68(8) . . ?
O11 Ti3 Ti2 113.80(9) . . ?
O11 Ti3 Ti4 41.89(9) . . ?
O11 Ti3 O10 77.56(12) . . ?
O14 Ti3 Ti2 102.84(10) . . ?
O14 Ti3 Ti4 108.99(12) . . ?
O14 Ti3 O7 106.17(15) . . ?
O14 Ti3 O9 108.05(14) . . ?
O14 Ti3 O10 103.06(14) . . ?
O14 Ti3 O11 105.52(14) . . ?
O4 Ti4 Ti3 141.82(11) . . ?
O4 Ti4 O5 95.78(14) . . ?
O4 Ti4 O10 106.29(13) . . ?
O4 Ti4 O11 172.29(15) . . ?
O4 Ti4 O16 86.42(17) . . ?
O5 Ti4 Ti3 118.00(10) . . ?
O5 Ti4 O10 150.17(13) . . ?
O5 Ti4 O11 82.58(12) . . ?
O5 Ti4 O16 86.05(14) . . ?
O10 Ti4 Ti3 35.91(8) . . ?
O10 Ti4 O11 72.85(11) . . ?
O10 Ti4 O16 75.78(14) . . ?
O11 Ti4 Ti3 36.95(7) . . ?
O11 Ti4 O16 85.96(15) . . ?
O15 Ti4 Ti3 93.79(11) . . ?
O15 Ti4 O4 97.80(15) . . ?
O15 Ti4 O5 99.51(14) . . ?
O15 Ti4 O10 97.14(14) . . ?
O15 Ti4 O11 89.90(13) . . ?
O15 Ti4 O16 172.60(16) . . ?
O16 Ti4 Ti3 79.22(12) . . ?
C1 O1 Ti1 142.5(3) . . ?
Ti2 O2 Ti1 103.14(13) . . ?
C13 O2 Ti1 130.5(3) . . ?
C13 O2 Ti2 126.0(3) . . ?
C20 O3 Ti2 166.3(3) . . ?
C27 O4 Ti4 153.9(3) . . ?
C34 O5 Ti4 133.5(3) . . ?
C48 O7 Ti3 165.4(3) . . ?
C55 O8 Ti1 158.5(3) . . ?
Ti1 O9 Ti2 109.07(13) . . ?
Ti1 O9 Ti3 140.84(17) . . ?
Ti3 O9 Ti2 99.64(14) . . ?
Ti2 O10 Ti3 102.32(14) . . ?
Ti2 O10 Ti4 144.17(16) . . ?
Ti4 O10 Ti3 108.41(13) . . ?
Ti3 O11 Ti4 101.16(12) . . ?
C41 O11 Ti3 134.9(3) . . ?
C41 O11 Ti4 123.4(3) . . ?
C57 O12 Ti1 149.8(5) . . ?
C60A O13 Ti2 152.1(10) . . ?
C60B O13 Ti2 165.1(9) . . ?
C63 O14 Ti3 139.7(4) . . ?
C66 O15 Ti4 136.4(4) . . ?
Ti4 O16 H16 101.2(15) . . ?
Ti4 O16 H16A 100.1(14) . . ?
C69A O16 Ti4 148.6(5) . . ?
C69A O16 H16 104.1(16) . . ?
C69B O16 Ti4 149.4(10) . . ?
C69B O16 H16A 110.4(15) . . ?
O1 C1 C2 118.3(5) . . ?
O1 C1 C6 118.2(5) . . ?
C6 C1 C2 123.5(5) . . ?
C1 C2 C56 119.7(5) . . ?
C3 C2 C1 116.8(6) . . ?
C3 C2 C56 123.5(6) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(7) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 118.8(5) . . ?
C5 C6 C1 117.1(6) . . ?
C5 C6 C7 124.0(6) . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
C6 C7 C8 116.0(5) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C9 C8 C7 118.4(5) . . ?
C9 C8 C13 117.6(5) . . ?
C13 C8 C7 123.9(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C14 118.2(5) . . ?
C13 C12 C11 118.0(5) . . ?
C13 C12 C14 123.8(4) . . ?
C8 C13 O2 119.4(4) . . ?
C12 C13 O2 118.2(4) . . ?
C12 C13 C8 122.4(4) . . ?
C12 C14 H14A 109.4 . . ?
C12 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C12 111.3(4) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C16 C15 C14 121.8(5) . . ?
C16 C15 C20 118.1(5) . . ?
C20 C15 C14 120.1(5) . . ?
C15 C16 H16B 119.8 . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16B 119.8 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(6) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C21 121.6(5) . . ?
C20 C19 C18 117.6(5) . . ?
C20 C19 C21 120.8(5) . . ?
O3 C20 C15 118.8(5) . . ?
O3 C20 C19 119.1(5) . . ?
C15 C20 C19 122.1(5) . . ?
C19 C21 H21A 108.8 . . ?
C19 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C19 113.9(5) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 C27 118.6(5) . . ?
C27 C22 C21 120.6(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.7(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(5) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.3(5) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 117.8(5) . . ?
C25 C26 C28 119.2(4) . . ?
C27 C26 C28 123.0(4) . . ?
O4 C27 C22 117.3(4) . . ?
O4 C27 C26 121.7(4) . . ?
C22 C27 C26 121.0(4) . . ?
C26 C28 H28A 108.4 . . ?
C26 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 C26 115.3(4) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C30 C29 C28 122.2(5) . . ?
C34 C29 C28 119.7(4) . . ?
C34 C29 C30 118.1(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.5(5) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 117.1(5) . . ?
C32 C33 C35 122.5(5) . . ?
C34 C33 C35 120.2(4) . . ?
O5 C34 C29 119.3(4) . . ?
O5 C34 C33 118.4(4) . . ?
C29 C34 C33 122.3(4) . . ?
C33 C35 H35A 108.5 . . ?
C33 C35 H35B 108.5 . . ?
C33 C35 C36 115.2(4) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C37 C36 C35 119.5(4) . . ?
C41 C36 C35 122.7(4) . . ?
C41 C36 C37 117.8(5) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.3(5) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 119.0(5) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.7(5) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C42 118.1(5) . . ?
C41 C40 C39 117.6(5) . . ?
C41 C40 C42 124.3(4) . . ?
C36 C41 O11 118.5(4) . . ?
C40 C41 O11 119.9(4) . . ?
C40 C41 C36 121.6(4) . . ?
C40 C42 H42A 109.1 . . ?
C40 C42 H42B 109.1 . . ?
C40 C42 C43 112.5(4) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C44 C43 C42 122.9(5) . . ?
C44 C43 C48 116.1(5) . . ?
C48 C43 C42 120.9(5) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(6) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.3(6) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.7(6) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C48 116.8(5) . . ?
C46 C47 C49 122.2(5) . . ?
C48 C47 C49 121.0(5) . . ?
O7 C48 C43 117.3(5) . . ?
O7 C48 C47 118.4(5) . . ?
C43 C48 C47 124.3(5) . . ?
C47 C49 H49A 108.9 . . ?
C47 C49 H49B 108.9 . . ?
C47 C49 C50 113.2(5) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C51 C50 C49 121.4(5) . . ?
C51 C50 C55 118.5(5) . . ?
C55 C50 C49 120.1(4) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.7(5) . . ?
C52 C51 H51 119.1 . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.8(6) . . ?
C53 C52 H52 120.6 . . ?
C52 C53 H53 118.8 . . ?
C52 C53 C54 122.3(5) . . ?
C54 C53 H53 118.8 . . ?
C53 C54 C55 117.6(5) . . ?
C53 C54 C56 119.1(5) . . ?
C55 C54 C56 123.2(5) . . ?
O8 C55 C50 117.0(4) . . ?
O8 C55 C54 122.1(5) . . ?
C54 C55 C50 120.9(5) . . ?
C2 C56 C54 113.3(5) . . ?
C2 C56 H56A 108.9 . . ?
C2 C56 H56B 108.9 . . ?
C54 C56 H56A 108.9 . . ?
C54 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
O12 C57 H57B 97.7 . . ?
O12 C57 H57 97.0 . . ?
O12 C57 H57A 95.0 . . ?
O12 C57 C58A 117.4(11) . . ?
O12 C57 C59C 116.8(10) . . ?
O12 C57 C58B 113.3(17) . . ?
O12 C57 C59B 115.0(14) . . ?
O12 C57 C58C 116.6(19) . . ?
O12 C57 C59A 104.1(18) . . ?
C58A C57 H57 97.0 . . ?
C58A C57 C59C 121.3(14) . . ?
C59C C57 H57 97.0 . . ?
C58B C57 H57A 95.0 . . ?
C58B C57 C59B 129(2) . . ?
C59B C57 H57A 95.0 . . ?
C58C C57 H57B 97.7 . . ?
C58C C57 C59A 134(3) . . ?
C59A C57 H57B 97.7 . . ?
O14 C63 H63 103.9 . . ?
C64 C63 O14 113.2(6) . . ?
C64 C63 H63 103.9 . . ?
C64 C63 C65 117.6(7) . . ?
C65 C63 O14 112.5(5) . . ?
C65 C63 H63 103.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O15 C66 H66 105.4 . . ?
O15 C66 C67 112.7(5) . . ?
O15 C66 C68 111.4(5) . . ?
C67 C66 H66 105.4 . . ?
C67 C66 C68 115.4(6) . . ?
C68 C66 H66 105.4 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C59C H59A 109.5 . . ?
C57 C59C H59B 109.5 . . ?
C57 C59C H59C 109.5 . . ?
H59A C59C H59B 109.5 . . ?
H59A C59C H59C 109.5 . . ?
H59B C59C H59C 109.5 . . ?
O13 C60A H60A 113.5 . . ?
O13 C60A C61A 94.7(16) . . ?
C61A C60A H60A 113.5 . . ?
C62A C60A O13 100.0(18) . . ?
C62A C60A H60A 113.5 . . ?
C62A C60A C61A 119(2) . . ?
C60A C61A H61A 109.5 . . ?
C60A C61A H61B 109.5 . . ?
C60A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C60A C62A H62A 109.5 . . ?
C60A C62A H62B 109.5 . . ?
C60A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
O16 C69A H69A 110.4 . . ?
O16 C69A C71A 108.0(8) . . ?
O16 C69A C71B 109.4(9) . . ?
C71A C69A H69A 110.4 . . ?
C71B C69A H69A 110.4 . . ?
C71B C69A C71A 108.3(11) . . ?
C69A C71A H71A 109.5 . . ?
C69A C71A H71B 109.5 . . ?
C69A C71A H71C 109.5 . . ?
H71A C71A H71B 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C69A C71B H71D 109.5 . . ?
C69A C71B H71E 109.5 . . ?
C69A C71B H71F 109.5 . . ?
H71D C71B H71E 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
O13 C60B H60B 94.8 . . ?
O13 C60B C61B 110.4(15) . . ?
C61B C60B H60B 94.8 . . ?
C62B C60B O13 129.5(19) . . ?
C62B C60B H60B 94.8 . . ?
C62B C60B C61B 118.0(18) . . ?
C60B C61B H61D 109.5 . . ?
C60B C61B H61E 109.5 . . ?
C60B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C60B C62B H62D 109.5 . . ?
C60B C62B H62E 109.5 . . ?
C60B C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
O16 C69B H69B 120.1 . . ?
O16 C69B C70A 97(2) . . ?
O16 C69B C70B 106(2) . . ?
C70A C69B H69B 120.1 . . ?
C70B C69B H69B 120.1 . . ?
C70B C69B C70A 87(3) . . ?
C69B C70A H70A 109.5 . . ?
C69B C70A H70B 109.5 . . ?
C69B C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C69B C70B H70D 109.5 . . ?
C69B C70B H70E 109.5 . . ?
C69B C70B H70F 109.5 . . ?
H70D C70B H70E 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C57 C58C H58G 109.5 . . ?
C57 C58C H58H 109.5 . . ?
C57 C58C H58I 109.5 . . ?
H58G C58C H58H 109.5 . . ?
H58G C58C H58I 109.5 . . ?
H58H C58C H58I 109.5 . . ?
C57 C59A H59G 109.5 . . ?
C57 C59A H59H 109.5 . . ?
C57 C59A H59I 109.5 . . ?
H59G C59A H59H 109.5 . . ?
H59G C59A H59I 109.5 . . ?
H59H C59A H59I 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 O3 C20 -29.9(13) . . . . ?
Ti1 Ti2 O13 C60A -95(2) . . . . ?
Ti1 Ti2 O13 C60B -162(4) . . . . ?
Ti1 O1 C1 C2 -87.0(7) . . . . ?
Ti1 O1 C1 C6 94.1(6) . . . . ?
Ti1 O2 C13 C8 72.4(6) . . . . ?
Ti1 O2 C13 C12 -108.7(5) . . . . ?
Ti1 O8 C55 C50 -155.3(7) . . . . ?
Ti1 O8 C55 C54 24.6(13) . . . . ?
Ti1 O12 C57 C58A -150.1(12) . . . . ?
Ti1 O12 C57 C59C 53.2(18) . . . . ?
Ti1 O12 C57 C58B 166.4(16) . . . . ?
Ti1 O12 C57 C59B -29(2) . . . . ?
Ti1 O12 C57 C58C -65(2) . . . . ?
Ti1 O12 C57 C59A 93(2) . . . . ?
Ti2 Ti1 O1 C1 -96.2(6) . . . . ?
Ti2 Ti1 O8 C55 123.6(9) . . . . ?
Ti2 Ti1 O12 C57 179.8(10) . . . . ?
Ti2 Ti3 O7 C48 67.1(12) . . . . ?
Ti2 Ti3 O14 C63 143.3(5) . . . . ?
Ti2 O2 C13 C8 -100.2(5) . . . . ?
Ti2 O2 C13 C12 78.7(5) . . . . ?
Ti2 O3 C20 C15 36.5(15) . . . . ?
Ti2 O3 C20 C19 -145.1(11) . . . . ?
Ti2 O13 C60A C61A -177.2(12) . . . . ?
Ti2 O13 C60A C62A -57(3) . . . . ?
Ti2 O13 C60B C61B 174(2) . . . . ?
Ti2 O13 C60B C62B 11(5) . . . . ?
Ti3 Ti2 O3 C20 67.1(13) . . . . ?
Ti3 Ti2 O13 C60A -170(2) . . . . ?
Ti3 Ti2 O13 C60B 123(4) . . . . ?
Ti3 Ti4 O4 C27 114.3(7) . . . . ?
Ti3 Ti4 O5 C34 -96.9(4) . . . . ?
Ti3 Ti4 O15 C66 -169.8(5) . . . . ?
Ti3 O7 C48 C43 31.4(15) . . . . ?
Ti3 O7 C48 C47 -148.6(10) . . . . ?
Ti3 O11 C41 C36 -117.2(4) . . . . ?
Ti3 O11 C41 C40 65.2(6) . . . . ?
Ti3 O14 C63 C64 -166.5(6) . . . . ?
Ti3 O14 C63 C65 57.2(9) . . . . ?
Ti4 Ti3 O7 C48 -35.5(13) . . . . ?
Ti4 Ti3 O14 C63 -141.0(5) . . . . ?
Ti4 O4 C27 C22 -133.0(6) . . . . ?
Ti4 O4 C27 C26 48.8(10) . . . . ?
Ti4 O5 C34 C29 -88.9(5) . . . . ?
Ti4 O5 C34 C33 90.2(5) . . . . ?
Ti4 O11 C41 C36 73.7(5) . . . . ?
Ti4 O11 C41 C40 -103.8(4) . . . . ?
Ti4 O15 C66 C67 -111.5(7) . . . . ?
Ti4 O15 C66 C68 117.0(6) . . . . ?
Ti4 O16 C69A C71A 84.3(12) . . . . ?
Ti4 O16 C69A C71B -158.0(8) . . . . ?
Ti4 O16 C69B C70A -170(2) . . . . ?
Ti4 O16 C69B C70B -81(3) . . . . ?
O1 Ti1 O8 C55 -3.1(9) . . . . ?
O1 Ti1 O12 C57 -61.8(10) . . . . ?
O1 C1 C2 C3 -174.3(5) . . . . ?
O1 C1 C2 C56 8.9(7) . . . . ?
O1 C1 C6 C5 173.3(5) . . . . ?
O1 C1 C6 C7 -9.3(7) . . . . ?
O2 Ti1 O1 C1 -113.2(6) . . . . ?
O2 Ti1 O8 C55 67.4(11) . . . . ?
O2 Ti1 O12 C57 -143.7(10) . . . . ?
O2 Ti2 O3 C20 -56.4(13) . . . . ?
O2 Ti2 O13 C60A -52(2) . . . . ?
O2 Ti2 O13 C60B -119(4) . . . . ?
O3 Ti2 O13 C60A 47(2) . . . . ?
O3 Ti2 O13 C60B -20(4) . . . . ?
O4 Ti4 O5 C34 64.6(4) . . . . ?
O4 Ti4 O15 C66 46.6(5) . . . . ?
O5 Ti4 O4 C27 -38.8(7) . . . . ?
O5 Ti4 O15 C66 -50.6(5) . . . . ?
O7 Ti3 O14 C63 1.2(6) . . . . ?
O8 Ti1 O1 C1 46.5(6) . . . . ?
O8 Ti1 O12 C57 36.2(10) . . . . ?
O9 Ti1 O1 C1 -62.8(6) . . . . ?
O9 Ti1 O8 C55 135.7(9) . . . . ?
O9 Ti1 O12 C57 142.4(10) . . . . ?
O9 Ti2 O3 C20 7.6(14) . . . . ?
O9 Ti2 O13 C60A -130(2) . . . . ?
O9 Ti2 O13 C60B 163(4) . . . . ?
O9 Ti3 O7 C48 82.6(12) . . . . ?
O9 Ti3 O14 C63 100.8(5) . . . . ?
O10 Ti2 O3 C20 83.0(13) . . . . ?
O10 Ti2 O13 C60A 149(2) . . . . ?
O10 Ti2 O13 C60B 82(4) . . . . ?
O10 Ti3 O7 C48 10.3(14) . . . . ?
O10 Ti3 O14 C63 -177.6(5) . . . . ?
O10 Ti4 O4 C27 120.9(7) . . . . ?
O10 Ti4 O5 C34 -73.4(5) . . . . ?
O10 Ti4 O15 C66 154.2(5) . . . . ?
O11 Ti3 O7 C48 -60.1(12) . . . . ?
O11 Ti3 O14 C63 -97.1(5) . . . . ?
O11 Ti4 O5 C34 -107.8(4) . . . . ?
O11 Ti4 O15 C66 -133.1(5) . . . . ?
O12 Ti1 O1 C1 151.8(6) . . . . ?
O12 Ti1 O8 C55 -112.3(9) . . . . ?
O13 Ti2 O3 C20 -166.3(13) . . . . ?
O14 Ti3 O7 C48 -167.4(12) . . . . ?
O15 Ti4 O4 C27 -139.3(7) . . . . ?
O15 Ti4 O5 C34 163.6(4) . . . . ?
O16 Ti4 O4 C27 46.9(7) . . . . ?
O16 Ti4 O5 C34 -21.4(4) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C1 C2 C56 C54 89.7(6) . . . . ?
C1 C6 C7 C8 65.7(6) . . . . ?
C2 C1 C6 C5 -5.6(8) . . . . ?
C2 C1 C6 C7 171.8(5) . . . . ?
C2 C3 C4 C5 -2.1(10) . . . . ?
C3 C2 C56 C54 -87.0(6) . . . . ?
C3 C4 C5 C6 1.1(10) . . . . ?
C4 C5 C6 C1 2.6(9) . . . . ?
C4 C5 C6 C7 -174.7(6) . . . . ?
C5 C6 C7 C8 -117.0(6) . . . . ?
C6 C1 C2 C3 4.6(8) . . . . ?
C6 C1 C2 C56 -172.3(5) . . . . ?
C6 C7 C8 C9 79.9(6) . . . . ?
C6 C7 C8 C13 -98.5(6) . . . . ?
C7 C8 C9 C10 -178.6(5) . . . . ?
C7 C8 C13 O2 -2.6(8) . . . . ?
C7 C8 C13 C12 178.5(5) . . . . ?
C8 C9 C10 C11 -0.1(9) . . . . ?
C9 C8 C13 O2 179.0(4) . . . . ?
C9 C8 C13 C12 0.1(8) . . . . ?
C9 C10 C11 C12 0.3(9) . . . . ?
C10 C11 C12 C13 -0.3(8) . . . . ?
C10 C11 C12 C14 179.9(5) . . . . ?
C11 C12 C13 O2 -178.8(4) . . . . ?
C11 C12 C13 C8 0.1(8) . . . . ?
C11 C12 C14 C15 74.1(6) . . . . ?
C12 C14 C15 C16 -107.9(6) . . . . ?
C12 C14 C15 C20 70.5(6) . . . . ?
C13 C8 C9 C10 -0.2(8) . . . . ?
C13 C12 C14 C15 -105.7(6) . . . . ?
C14 C12 C13 O2 1.0(7) . . . . ?
C14 C12 C13 C8 179.9(5) . . . . ?
C14 C15 C16 C17 178.4(5) . . . . ?
C14 C15 C20 O3 -0.5(7) . . . . ?
C14 C15 C20 C19 -178.8(4) . . . . ?
C15 C16 C17 C18 0.1(9) . . . . ?
C16 C15 C20 O3 177.9(4) . . . . ?
C16 C15 C20 C19 -0.4(7) . . . . ?
C16 C17 C18 C19 0.1(10) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
C17 C18 C19 C21 -178.3(5) . . . . ?
C18 C19 C20 O3 -177.8(4) . . . . ?
C18 C19 C20 C15 0.5(7) . . . . ?
C18 C19 C21 C22 -54.5(6) . . . . ?
C19 C21 C22 C23 106.4(6) . . . . ?
C19 C21 C22 C27 -74.2(6) . . . . ?
C20 C15 C16 C17 0.0(8) . . . . ?
C20 C19 C21 C22 127.6(5) . . . . ?
C21 C19 C20 O3 0.2(7) . . . . ?
C21 C19 C20 C15 178.5(4) . . . . ?
C21 C22 C23 C24 -178.4(5) . . . . ?
C21 C22 C27 O4 -0.7(7) . . . . ?
C21 C22 C27 C26 177.5(5) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C23 C22 C27 O4 178.6(5) . . . . ?
C23 C22 C27 C26 -3.2(8) . . . . ?
C23 C24 C25 C26 -0.6(9) . . . . ?
C24 C25 C26 C27 -0.3(8) . . . . ?
C24 C25 C26 C28 178.6(5) . . . . ?
C25 C26 C27 O4 -179.6(4) . . . . ?
C25 C26 C27 C22 2.3(7) . . . . ?
C25 C26 C28 C29 98.0(5) . . . . ?
C26 C28 C29 C30 -84.1(6) . . . . ?
C26 C28 C29 C34 94.6(5) . . . . ?
C27 C22 C23 C24 2.2(8) . . . . ?
C27 C26 C28 C29 -83.2(6) . . . . ?
C28 C26 C27 O4 1.5(7) . . . . ?
C28 C26 C27 C22 -176.6(5) . . . . ?
C28 C29 C30 C31 178.0(5) . . . . ?
C28 C29 C34 O5 2.4(7) . . . . ?
C28 C29 C34 C33 -176.6(4) . . . . ?
C29 C30 C31 C32 -1.2(8) . . . . ?
C30 C29 C34 O5 -178.8(4) . . . . ?
C30 C29 C34 C33 2.1(7) . . . . ?
C30 C31 C32 C33 1.7(8) . . . . ?
C31 C32 C33 C34 -0.3(7) . . . . ?
C31 C32 C33 C35 -176.4(5) . . . . ?
C32 C33 C34 O5 179.3(4) . . . . ?
C32 C33 C34 C29 -1.7(7) . . . . ?
C32 C33 C35 C36 -130.8(5) . . . . ?
C33 C35 C36 C37 75.8(5) . . . . ?
C33 C35 C36 C41 -103.9(5) . . . . ?
C34 C29 C30 C31 -0.7(8) . . . . ?
C34 C33 C35 C36 53.2(6) . . . . ?
C35 C33 C34 O5 -4.5(6) . . . . ?
C35 C33 C34 C29 174.6(4) . . . . ?
C35 C36 C37 C38 179.5(5) . . . . ?
C35 C36 C41 O11 5.9(7) . . . . ?
C35 C36 C41 C40 -176.7(4) . . . . ?
C36 C37 C38 C39 -1.2(8) . . . . ?
C37 C36 C41 O11 -173.8(4) . . . . ?
C37 C36 C41 C40 3.7(7) . . . . ?
C37 C38 C39 C40 0.5(8) . . . . ?
C38 C39 C40 C41 2.2(7) . . . . ?
C38 C39 C40 C42 -177.9(5) . . . . ?
C39 C40 C41 O11 173.1(4) . . . . ?
C39 C40 C41 C36 -4.3(7) . . . . ?
C39 C40 C42 C43 82.6(6) . . . . ?
C40 C42 C43 C44 -97.9(6) . . . . ?
C40 C42 C43 C48 80.0(6) . . . . ?
C41 C36 C37 C38 -0.8(7) . . . . ?
C41 C40 C42 C43 -97.6(6) . . . . ?
C42 C40 C41 O11 -6.7(7) . . . . ?
C42 C40 C41 C36 175.8(4) . . . . ?
C42 C43 C44 C45 179.8(6) . . . . ?
C42 C43 C48 O7 -3.9(7) . . . . ?
C42 C43 C48 C47 176.1(5) . . . . ?
C43 C44 C45 C46 2.9(11) . . . . ?
C44 C43 C48 O7 174.2(5) . . . . ?
C44 C43 C48 C47 -5.8(8) . . . . ?
C44 C45 C46 C47 -3.9(11) . . . . ?
C45 C46 C47 C48 0.1(9) . . . . ?
C45 C46 C47 C49 179.9(6) . . . . ?
C46 C47 C48 O7 -175.1(5) . . . . ?
C46 C47 C48 C43 5.0(8) . . . . ?
C46 C47 C49 C50 -56.3(7) . . . . ?
C47 C49 C50 C51 105.6(6) . . . . ?
C47 C49 C50 C55 -72.5(6) . . . . ?
C48 C43 C44 C45 1.8(9) . . . . ?
C48 C47 C49 C50 123.5(5) . . . . ?
C49 C47 C48 O7 5.1(7) . . . . ?
C49 C47 C48 C43 -174.8(5) . . . . ?
C49 C50 C51 C52 -177.0(6) . . . . ?
C49 C50 C55 O8 -5.0(7) . . . . ?
C49 C50 C55 C54 175.0(5) . . . . ?
C50 C51 C52 C53 1.6(10) . . . . ?
C51 C50 C55 O8 176.7(5) . . . . ?
C51 C50 C55 C54 -3.2(8) . . . . ?
C51 C52 C53 C54 -2.5(10) . . . . ?
C52 C53 C54 C55 0.5(9) . . . . ?
C52 C53 C54 C56 -179.3(6) . . . . ?
C53 C54 C55 O8 -177.5(5) . . . . ?
C53 C54 C55 C50 2.4(8) . . . . ?
C53 C54 C56 C2 95.8(6) . . . . ?
C55 C50 C51 C52 1.2(9) . . . . ?
C55 C54 C56 C2 -84.0(7) . . . . ?
C56 C2 C3 C4 176.1(6) . . . . ?
C56 C54 C55 O8 2.3(9) . . . . ?
C56 C54 C55 C50 -177.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_4hao_0ma
_database_code_depnum_ccdc_archive 'CCDC 1999137'
loop_
_audit_author_name
_audit_author_address
'Ning Li'
;Yangzhou University
China
;
_audit_update_record             
;
2020-04-25 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_audit_creation_date             2020-01-14
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H76 O24 Ti7'
_chemical_formula_sum            'C68 H76 O24 Ti7'
_chemical_formula_weight         1612.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   24.63(3)
_cell_length_b                   19.10(3)
_cell_length_c                   14.90(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7008(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    409
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.890
_cell_measurement_theta_min      2.699
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0871 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.7216.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.533
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                3635
_reflns_number_total             6208
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6208
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+40.2284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.2079
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48(8)
 0.52(8)
2. 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
3. Rigid bond restraints
 O12, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O10, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C30 \\sim C20 \\sim C22 \\sim C31 \\sim C10 \\sim C29 \\sim C27 \\sim C28 \\sim
C7 \\sim C15 \\sim C17 \\sim C1 \\sim C8 \\sim C23 \\sim C9 \\sim C6 \\sim C16
\\sim C14 \\sim C37 \\sim C11 \\sim C13 \\sim C38 \\sim C21 \\sim C19 \\sim C24
\\sim C26 \\sim C2 \\sim C33 \\sim C18 \\sim C4 \\sim C25 \\sim C32 \\sim C3
\\sim C12 \\sim C5 \\sim C34 \\sim C36 \\sim O7 \\sim O6 \\sim O5 \\sim O11
\\sim O4 \\sim O12 \\sim O1 \\sim O14 \\sim O13 \\sim O10 \\sim O3 \\sim O8
\\sim O2 \\sim O9: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
5. Others
 Fixed Sof: H30A(0.5) H30B(0.5) H30C(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) H36A(0.5) H36B(0.5) H36C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C29(H29A,H29B), C15(H15A,H15B), C1(H1A,H1B), C8(H8A,H8B)
6.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C17(H17), C11(H11), C19(H19), C24(H24), C26(H26), C18(H18), C4(H4),
 C25(H25), C3(H3), C12(H12), C5(H5)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti2 Ti 0.43542(11) 0.83672(12) 0.52977(16) 0.0441(7) Uani 1 1 d . . . . .
Ti1 Ti 0.43517(12) 0.63240(12) 0.55181(16) 0.0453(7) Uani 1 1 d . . . . .
Ti4 Ti 0.37283(11) 0.74345(14) 0.6709(2) 0.0502(7) Uani 1 1 d . . . . .
Ti3 Ti 0.500000 0.7442(2) 0.6638(3) 0.0576(12) Uani 1 2 d S T P . .
O7 O 0.4358(4) 0.7376(5) 0.5761(6) 0.037(3) Uani 1 1 d . . . . .
O6 O 0.500000 0.8278(7) 0.4485(9) 0.042(4) Uani 1 2 d S TU P . .
O5 O 0.500000 0.6310(6) 0.4717(8) 0.040(4) Uani 1 2 d S TU P . .
O11 O 0.5558(4) 0.7482(5) 0.7445(7) 0.055(3) Uani 1 1 d . . . . .
O4 O 0.4319(4) 0.9308(5) 0.5138(7) 0.058(3) Uani 1 1 d . U . . .
O12 O 0.500000 0.8379(7) 0.6134(11) 0.059(5) Uani 1 2 d S TU P . .
O1 O 0.4314(4) 0.5364(5) 0.5586(8) 0.058(3) Uani 1 1 d . U . . .
O14 O 0.3159(5) 0.7387(6) 0.5971(8) 0.067(3) Uani 1 1 d . U . . .
O13 O 0.3368(5) 0.7497(6) 0.7712(8) 0.070(3) Uani 1 1 d . U . . .
O10 O 0.500000 0.6427(8) 0.6377(11) 0.062(5) Uani 1 2 d S TU P . .
O3 O 0.3883(4) 0.8121(5) 0.4406(7) 0.053(3) Uani 1 1 d . U . . .
O8 O 0.3878(5) 0.6409(5) 0.6570(7) 0.060(3) Uani 1 1 d . U . . .
O2 O 0.3906(4) 0.6442(5) 0.4581(7) 0.055(3) Uani 1 1 d . U . . .
O9 O 0.3877(5) 0.8432(5) 0.6356(7) 0.059(3) Uani 1 1 d . U . . .
C30 C 0.500000 0.5918(12) 0.3922(15) 0.065(6) Uani 1 2 d S TU P . .
H30A H 0.463292 0.580916 0.375682 0.098 Uiso 0.5 1 calc R U P A -1
H30B H 0.519923 0.549231 0.401353 0.098 Uiso 0.5 1 calc R U P A -1
H30C H 0.516785 0.618526 0.345212 0.098 Uiso 0.5 1 calc R U P A -1
C20 C 0.3427(7) 0.8976(8) 0.3533(11) 0.057(3) Uani 1 1 d . U . . .
C22 C 0.3296(7) 0.9420(8) 0.4343(11) 0.060(4) Uani 1 1 d . U . . .
H22A H 0.292442 0.958402 0.428475 0.072 Uiso 1 1 calc R U . . .
H22B H 0.331096 0.912337 0.487062 0.072 Uiso 1 1 calc R U . . .
C31 C 0.500000 0.8570(13) 0.3651(14) 0.066(6) Uani 1 2 d S TU P . .
H31A H 0.479088 0.828337 0.325039 0.099 Uiso 0.5 1 calc R U P B -1
H31B H 0.536630 0.860355 0.343476 0.099 Uiso 0.5 1 calc R U P B -1
H31C H 0.484282 0.902952 0.368005 0.099 Uiso 0.5 1 calc R U P B -1
C10 C 0.3025(7) 0.5395(9) 0.3204(12) 0.065(4) Uani 1 1 d . U . . .
H10 H 0.280108 0.500339 0.324416 0.078 Uiso 1 1 calc R U . . .
C29 C 0.500000 1.0448(10) 0.5615(15) 0.060(5) Uani 1 2 d S TU P . .
H29A H 0.500000 1.078123 0.610575 0.072 Uiso 1 2 calc R U P . .
H29B H 0.500001 0.998429 0.588050 0.072 Uiso 1 2 calc R U P . .
C27 C 0.4487(7) 1.0531(8) 0.5133(11) 0.063(4) Uani 1 1 d . U . . .
C28 C 0.4159(7) 0.9964(8) 0.4931(12) 0.059(3) Uani 1 1 d . U . . .
C7 C 0.4152(7) 0.4722(7) 0.5336(11) 0.061(3) Uani 1 1 d . U . . .
C15 C 0.4071(7) 0.7199(7) 0.2954(12) 0.059(4) Uani 1 1 d . U . . .
H15A H 0.431066 0.721828 0.346979 0.070 Uiso 1 1 calc R U . . .
H15B H 0.429383 0.712066 0.242644 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3628(8) 0.8155(9) 0.2039(11) 0.074(4) Uani 1 1 d . U . . .
H17 H 0.368957 0.788656 0.152822 0.088 Uiso 1 1 calc R U . . .
C1 C 0.500000 0.4232(11) 0.6007(16) 0.063(5) Uani 1 2 d S TU P . .
H1A H 0.499999 0.389589 0.649508 0.075 Uiso 1 2 calc R U P . .
H1B H 0.500000 0.469471 0.627407 0.075 Uiso 1 2 calc R U P . .
C8 C 0.3259(7) 0.5235(8) 0.4801(12) 0.065(4) Uani 1 1 d . U . . .
H8A H 0.289092 0.505718 0.485005 0.078 Uiso 1 1 calc R U . . .
H8B H 0.331011 0.556803 0.528577 0.078 Uiso 1 1 calc R U . . .
C23 C 0.3647(8) 1.0031(9) 0.4500(11) 0.067(4) Uani 1 1 d . U . . .
C9 C 0.3303(7) 0.5619(8) 0.3946(12) 0.060(3) Uani 1 1 d . U . . .
C6 C 0.3642(8) 0.4637(8) 0.4948(13) 0.071(4) Uani 1 1 d . U . . .
C16 C 0.3785(7) 0.7906(8) 0.2858(11) 0.059(3) Uani 1 1 d . U . . .
C14 C 0.3639(7) 0.6224(8) 0.3860(11) 0.056(3) Uani 1 1 d . U . . .
C37 C 0.2810(8) 0.7509(10) 0.8019(15) 0.090(6) Uani 1 1 d . U . . .
H37A H 0.274411 0.710967 0.839550 0.135 Uiso 1 1 calc R U . . .
H37B H 0.257073 0.749433 0.751121 0.135 Uiso 1 1 calc R U . . .
H37C H 0.274642 0.792971 0.835465 0.135 Uiso 1 1 calc R U . . .
C11 C 0.3071(8) 0.5736(9) 0.2413(14) 0.076(4) Uani 1 1 d . U . . .
H11 H 0.287682 0.557969 0.191678 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3683(6) 0.6578(8) 0.3066(11) 0.058(3) Uani 1 1 d . U . . .
C38 C 0.2742(9) 0.7367(14) 0.5374(17) 0.124(7) Uani 1 1 d . U . . .
H38A H 0.288383 0.732226 0.477687 0.186 Uiso 1 1 calc R U . . .
H38B H 0.253453 0.779167 0.541849 0.186 Uiso 1 1 calc R U . . .
H38C H 0.251208 0.697432 0.550535 0.186 Uiso 1 1 calc R U . . .
C21 C 0.3700(7) 0.8331(8) 0.3606(10) 0.054(3) Uani 1 1 d . U . . .
C19 C 0.3293(8) 0.9217(10) 0.2707(11) 0.074(4) Uani 1 1 d . U . . .
H19 H 0.314321 0.966179 0.264600 0.089 Uiso 1 1 calc R U . . .
C24 C 0.3489(9) 1.0713(9) 0.4287(14) 0.086(5) Uani 1 1 d . U . . .
H24 H 0.315708 1.078313 0.400221 0.103 Uiso 1 1 calc R U . . .
C26 C 0.4281(9) 1.1183(9) 0.4912(14) 0.088(5) Uani 1 1 d . U . . .
H26 H 0.447901 1.157955 0.506523 0.105 Uiso 1 1 calc R U . . .
C2 C 0.4470(8) 0.4145(7) 0.5492(12) 0.069(4) Uani 1 1 d . U . . .
C33 C 0.3698(10) 0.9023(10) 0.6839(14) 0.104(7) Uani 1 1 d . U . . .
H33A H 0.395255 0.912637 0.730870 0.155 Uiso 1 1 calc R U . . .
H33B H 0.334834 0.892779 0.709686 0.155 Uiso 1 1 calc R U . . .
H33C H 0.367115 0.941646 0.644115 0.155 Uiso 1 1 calc R U . . .
C18 C 0.3377(8) 0.8810(10) 0.1957(13) 0.084(4) Uani 1 1 d . U . . .
H18 H 0.326607 0.896970 0.139666 0.100 Uiso 1 1 calc R U . . .
C4 C 0.3781(10) 0.3427(10) 0.4839(16) 0.107(5) Uani 1 1 d . U . . .
H4 H 0.365210 0.298753 0.467720 0.128 Uiso 1 1 calc R U . . .
C25 C 0.3795(9) 1.1264(9) 0.4475(14) 0.095(5) Uani 1 1 d . U . . .
H25 H 0.367947 1.170902 0.430997 0.114 Uiso 1 1 calc R U . . .
C32 C 0.3676(11) 0.5896(10) 0.7152(14) 0.113(7) Uani 1 1 d . U . . .
H32A H 0.374063 0.544130 0.690039 0.169 Uiso 1 1 calc R U . . .
H32B H 0.329340 0.596408 0.723416 0.169 Uiso 1 1 calc R U . . .
H32C H 0.385695 0.593191 0.772177 0.169 Uiso 1 1 calc R U . . .
C3 C 0.4308(10) 0.3488(9) 0.5270(16) 0.098(5) Uani 1 1 d . U . . .
H3 H 0.452219 0.309815 0.538870 0.118 Uiso 1 1 calc R U . . .
C12 C 0.3406(7) 0.6318(9) 0.2332(13) 0.070(4) Uani 1 1 d . U . . .
H12 H 0.344493 0.653498 0.177691 0.084 Uiso 1 1 calc R U . . .
C5 C 0.3491(10) 0.3969(9) 0.4679(14) 0.094(5) Uani 1 1 d . U . . .
H5 H 0.316590 0.391347 0.436891 0.113 Uiso 1 1 calc R U . . .
C34 C 0.500000 0.603(2) 0.729(2) 0.131(10) Uani 1 2 d S TU P . .
H34A H 0.476836 0.626890 0.770359 0.196 Uiso 0.5 1 calc R U P C -1
H34B H 0.536293 0.601310 0.751997 0.196 Uiso 0.5 1 calc R U P C -1
H34C H 0.486871 0.556176 0.719599 0.196 Uiso 0.5 1 calc R U P C -1
C36 C 0.500000 0.887(2) 0.707(2) 0.148(11) Uani 1 2 d S TU P . .
H36A H 0.481462 0.930086 0.695788 0.222 Uiso 0.5 1 calc R U P D -1
H36B H 0.536752 0.896273 0.724769 0.222 Uiso 0.5 1 calc R U P D -1
H36C H 0.481786 0.861858 0.754267 0.222 Uiso 0.5 1 calc R U P D -1


_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
Ti2 Ti2 3.181(7) 4_655 ?
Ti2 Ti4 3.157(5) . ?
Ti2 Ti3 3.105(5) . ?
Ti2 Ti3 3.105(5) 4_655 ?
Ti2 O7 2.016(9) . ?
Ti2 O6 2.006(9) . ?
Ti2 O4 1.816(10) . ?
Ti2 O12 2.020(11) . ?
Ti2 O3 1.825(10) . ?
Ti2 O9 1.970(11) . ?
Ti1 Ti1 3.193(7) 4_655 ?
Ti1 Ti4 3.163(5) . ?
Ti1 Ti3 3.145(5) . ?
Ti1 Ti3 3.145(5) 4_655 ?
Ti1 O7 2.041(9) . ?
Ti1 O5 1.994(8) . ?
Ti1 O1 1.839(10) . ?
Ti1 O10 2.055(11) . ?
Ti1 O8 1.961(11) . ?
Ti1 O2 1.790(11) . ?
Ti4 Ti3 3.134(5) . ?
Ti4 Ti3 3.134(5) 4_655 ?
Ti4 O7 2.101(10) . ?
Ti4 O11 2.073(12) 4_655 ?
Ti4 O14 1.784(12) . ?
Ti4 O13 1.742(11) . ?
Ti4 O8 2.004(11) . ?
Ti4 O9 2.010(11) . ?
Ti3 Ti3 0.000(11) 4_655 ?
Ti3 O7 2.054(10) 4_655 ?
Ti3 O7 2.054(10) . ?
Ti3 O11 1.828(11) 4_655 ?
Ti3 O11 1.828(11) . ?
Ti3 O12 1.942(15) . ?
Ti3 O10 1.978(15) . ?
O6 C31 1.36(2) . ?
O5 C30 1.40(2) . ?
O4 C28 1.348(17) . ?
O12 C36 1.68(4) . ?
O1 C7 1.344(16) . ?
O14 C38 1.36(2) . ?
O13 C37 1.45(2) . ?
O10 C34 1.55(3) . ?
O3 C21 1.336(17) . ?
O8 C32 1.400(19) . ?
O2 C14 1.326(18) . ?
O9 C33 1.41(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C20 C22 1.51(2) . ?
C20 C21 1.41(2) . ?
C20 C19 1.35(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.47(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.37(2) . ?
C10 C11 1.35(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C27 1.46(2) 4_655 ?
C29 C27 1.46(2) . ?
C27 C28 1.38(2) . ?
C27 C26 1.39(2) . ?
C28 C23 1.42(2) . ?
C7 C6 1.39(2) . ?
C7 C2 1.37(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.53(2) . ?
C15 C13 1.53(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.36(2) . ?
C17 C18 1.40(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.52(2) . ?
C1 C2 1.52(2) 4_655 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.47(2) . ?
C8 C6 1.50(2) . ?
C23 C24 1.40(2) . ?
C9 C14 1.43(2) . ?
C6 C5 1.39(2) . ?
C16 C21 1.40(2) . ?
C14 C13 1.37(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.39(2) . ?
C13 C12 1.38(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.38(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.32(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.37(2) . ?
C2 C3 1.36(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.45(3) . ?
C4 C5 1.28(3) . ?
C25 H25 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ti4 Ti2 Ti2 119.22(8) . 4_655 ?
Ti3 Ti2 Ti2 59.19(8) 4_655 4_655 ?
Ti3 Ti2 Ti2 59.19(8) . 4_655 ?
Ti3 Ti2 Ti4 60.04(11) . . ?
Ti3 Ti2 Ti4 60.04(11) 4_655 . ?
Ti3 Ti2 Ti3 0.00(17) 4_655 . ?
O7 Ti2 Ti2 89.7(3) . 4_655 ?
O7 Ti2 Ti4 40.9(3) . . ?
O7 Ti2 Ti3 40.7(3) . . ?
O7 Ti2 Ti3 40.7(3) . 4_655 ?
O7 Ti2 O12 78.2(5) . . ?
O6 Ti2 Ti2 37.5(3) . 4_655 ?
O6 Ti2 Ti4 137.8(4) . . ?
O6 Ti2 Ti3 86.2(3) . . ?
O6 Ti2 Ti3 86.2(3) . 4_655 ?
O6 Ti2 O7 97.1(5) . . ?
O6 Ti2 O12 75.4(5) . . ?
O4 Ti2 Ti2 92.7(4) . 4_655 ?
O4 Ti2 Ti4 128.5(4) . . ?
O4 Ti2 Ti3 132.2(4) . . ?
O4 Ti2 Ti3 132.2(4) . 4_655 ?
O4 Ti2 O7 167.3(4) . . ?
O4 Ti2 O6 92.4(5) . . ?
O4 Ti2 O12 96.1(5) . . ?
O4 Ti2 O3 97.4(5) . . ?
O4 Ti2 O9 90.8(5) . . ?
O12 Ti2 Ti2 38.1(4) . 4_655 ?
O12 Ti2 Ti4 88.9(4) . . ?
O12 Ti2 Ti3 37.5(4) . . ?
O12 Ti2 Ti3 37.5(4) . 4_655 ?
O3 Ti2 Ti2 129.5(3) . 4_655 ?
O3 Ti2 Ti4 91.7(4) . . ?
O3 Ti2 Ti3 130.3(3) . . ?
O3 Ti2 Ti3 130.3(3) . 4_655 ?
O3 Ti2 O7 90.6(4) . . ?
O3 Ti2 O6 92.5(5) . . ?
O3 Ti2 O12 162.2(5) . . ?
O3 Ti2 O9 102.7(5) . . ?
O9 Ti2 Ti2 126.6(4) . 4_655 ?
O9 Ti2 Ti4 37.9(3) . . ?
O9 Ti2 Ti3 80.0(3) . 4_655 ?
O9 Ti2 Ti3 80.0(3) . . ?
O9 Ti2 O7 77.8(4) . . ?
O9 Ti2 O6 164.0(5) . . ?
O9 Ti2 O12 88.6(5) . . ?
Ti4 Ti1 Ti1 119.04(8) . 4_655 ?
Ti3 Ti1 Ti1 59.49(7) . 4_655 ?
Ti3 Ti1 Ti1 59.49(7) 4_655 4_655 ?
Ti3 Ti1 Ti4 59.58(11) 4_655 . ?
Ti3 Ti1 Ti4 59.58(11) . . ?
Ti3 Ti1 Ti3 0.00(17) 4_655 . ?
O7 Ti1 Ti1 89.5(3) . 4_655 ?
O7 Ti1 Ti4 40.9(3) . . ?
O7 Ti1 Ti3 40.0(3) . . ?
O7 Ti1 Ti3 40.0(3) . 4_655 ?
O7 Ti1 O10 77.9(5) . . ?
O5 Ti1 Ti1 36.8(3) . 4_655 ?
O5 Ti1 Ti4 137.2(4) . . ?
O5 Ti1 Ti3 85.4(3) . . ?
O5 Ti1 Ti3 85.4(3) . 4_655 ?
O5 Ti1 O7 96.5(4) . . ?
O5 Ti1 O10 75.6(5) . . ?
O1 Ti1 Ti1 92.9(3) . 4_655 ?
O1 Ti1 Ti4 127.9(4) . . ?
O1 Ti1 Ti3 132.3(4) . . ?
O1 Ti1 Ti3 132.3(4) . 4_655 ?
O1 Ti1 O7 166.4(4) . . ?
O1 Ti1 O5 93.4(5) . . ?
O1 Ti1 O10 95.7(5) . . ?
O1 Ti1 O8 90.5(4) . . ?
O10 Ti1 Ti1 39.0(4) . 4_655 ?
O10 Ti1 Ti4 87.9(4) . . ?
O10 Ti1 Ti3 37.9(4) . . ?
O10 Ti1 Ti3 37.9(4) . 4_655 ?
O8 Ti1 Ti1 126.5(4) . 4_655 ?
O8 Ti1 Ti4 37.5(3) . . ?
O8 Ti1 Ti3 79.7(3) . 4_655 ?
O8 Ti1 Ti3 79.7(3) . . ?
O8 Ti1 O7 77.4(4) . . ?
O8 Ti1 O5 163.0(5) . . ?
O8 Ti1 O10 87.5(5) . . ?
O2 Ti1 Ti1 127.8(4) . 4_655 ?
O2 Ti1 Ti4 93.2(4) . . ?
O2 Ti1 Ti3 129.8(3) . . ?
O2 Ti1 Ti3 129.8(3) . 4_655 ?
O2 Ti1 O7 91.1(4) . . ?
O2 Ti1 O5 91.5(5) . . ?
O2 Ti1 O1 97.9(5) . . ?
O2 Ti1 O10 161.8(5) . . ?
O2 Ti1 O8 104.4(5) . . ?
Ti2 Ti4 Ti1 76.59(13) . . ?
Ti3 Ti4 Ti2 59.15(11) 4_655 . ?
Ti3 Ti4 Ti2 59.15(11) . . ?
Ti3 Ti4 Ti1 59.92(11) . . ?
Ti3 Ti4 Ti1 59.92(11) 4_655 . ?
Ti3 Ti4 Ti3 0.0(2) 4_655 . ?
O7 Ti4 Ti2 38.9(2) . . ?
O7 Ti4 Ti1 39.5(2) . . ?
O7 Ti4 Ti3 40.5(3) . 4_655 ?
O7 Ti4 Ti3 40.5(3) . . ?
O11 Ti4 Ti2 85.0(3) 4_655 . ?
O11 Ti4 Ti1 85.1(3) 4_655 . ?
O11 Ti4 Ti3 34.0(3) 4_655 . ?
O11 Ti4 Ti3 34.0(3) 4_655 4_655 ?
O11 Ti4 O7 74.4(4) 4_655 . ?
O14 Ti4 Ti2 90.1(4) . . ?
O14 Ti4 Ti1 90.1(4) . . ?
O14 Ti4 Ti3 139.9(4) . 4_655 ?
O14 Ti4 Ti3 139.9(4) . . ?
O14 Ti4 O7 99.4(5) . . ?
O14 Ti4 O11 173.9(5) . 4_655 ?
O14 Ti4 O8 91.8(5) . . ?
O14 Ti4 O9 91.7(5) . . ?
O13 Ti4 Ti2 141.4(4) . . ?
O13 Ti4 Ti1 140.7(4) . . ?
O13 Ti4 Ti3 122.6(4) . . ?
O13 Ti4 Ti3 122.6(4) . 4_655 ?
O13 Ti4 O7 163.0(5) . . ?
O13 Ti4 O11 88.6(5) . 4_655 ?
O13 Ti4 O14 97.5(6) . . ?
O13 Ti4 O8 104.4(5) . . ?
O13 Ti4 O9 104.6(5) . . ?
O8 Ti4 Ti2 113.1(3) . . ?
O8 Ti4 Ti1 36.6(3) . . ?
O8 Ti4 Ti3 79.4(4) . . ?
O8 Ti4 Ti3 79.4(4) . 4_655 ?
O8 Ti4 O7 75.1(4) . . ?
O8 Ti4 O11 86.6(4) . 4_655 ?
O8 Ti4 O9 150.0(5) . . ?
O9 Ti4 Ti2 37.1(3) . . ?
O9 Ti4 Ti1 113.6(3) . . ?
O9 Ti4 Ti3 78.8(4) . 4_655 ?
O9 Ti4 Ti3 78.8(4) . . ?
O9 Ti4 O7 74.9(4) . . ?
O9 Ti4 O11 86.7(5) . 4_655 ?
Ti2 Ti3 Ti2 61.63(15) . 4_655 ?
Ti2 Ti3 Ti1 107.80(17) . 4_655 ?
Ti2 Ti3 Ti1 77.62(14) 4_655 4_655 ?
Ti2 Ti3 Ti4 122.42(14) 4_655 . ?
Ti2 Ti3 Ti4 60.81(10) 4_655 4_655 ?
Ti2 Ti3 Ti4 60.81(10) . . ?
Ti2 Ti3 Ti4 122.42(14) . 4_655 ?
Ti4 Ti3 Ti1 60.51(9) 4_655 4_655 ?
Ti4 Ti3 Ti1 121.49(14) . 4_655 ?
Ti4 Ti3 Ti4 176.1(2) 4_655 . ?
Ti3 Ti3 Ti2 0(10) 4_655 . ?
Ti3 Ti3 Ti2 0(10) 4_655 4_655 ?
Ti3 Ti3 Ti1 0(10) 4_655 4_655 ?
Ti3 Ti3 Ti4 0(10) 4_655 . ?
Ti3 Ti3 Ti4 0(10) 4_655 4_655 ?
Ti3 Ti3 O7 0(10) 4_655 . ?
Ti3 Ti3 O7 0(10) 4_655 4_655 ?
Ti3 Ti3 O11 0(10) 4_655 4_655 ?
Ti3 Ti3 O11 0(10) 4_655 . ?
Ti3 Ti3 O12 0(10) 4_655 . ?
Ti3 Ti3 O10 0(10) 4_655 . ?
O7 Ti3 Ti2 39.8(3) . . ?
O7 Ti3 Ti2 91.2(3) 4_655 . ?
O7 Ti3 Ti2 39.8(3) 4_655 4_655 ?
O7 Ti3 Ti2 91.2(3) . 4_655 ?
O7 Ti3 Ti1 39.7(3) 4_655 4_655 ?
O7 Ti3 Ti1 90.7(3) . 4_655 ?
O7 Ti3 Ti4 41.6(3) . . ?
O7 Ti3 Ti4 142.2(3) 4_655 . ?
O7 Ti3 Ti4 142.2(3) . 4_655 ?
O7 Ti3 Ti4 41.6(3) 4_655 4_655 ?
O7 Ti3 O7 100.6(5) 4_655 . ?
O11 Ti3 Ti2 90.8(4) 4_655 . ?
O11 Ti3 Ti2 90.8(4) . 4_655 ?
O11 Ti3 Ti2 141.6(4) 4_655 4_655 ?
O11 Ti3 Ti2 141.6(4) . . ?
O11 Ti3 Ti1 89.8(4) . 4_655 ?
O11 Ti3 Ti1 139.4(3) 4_655 4_655 ?
O11 Ti3 Ti4 39.3(4) 4_655 . ?
O11 Ti3 Ti4 136.9(4) . . ?
O11 Ti3 Ti4 39.3(4) . 4_655 ?
O11 Ti3 Ti4 136.9(4) 4_655 4_655 ?
O11 Ti3 O7 178.1(5) 4_655 4_655 ?
O11 Ti3 O7 178.1(5) . . ?
O11 Ti3 O7 80.9(4) 4_655 . ?
O11 Ti3 O7 80.9(4) . 4_655 ?
O11 Ti3 O11 97.6(7) . 4_655 ?
O11 Ti3 O12 102.4(4) . . ?
O11 Ti3 O12 102.4(4) 4_655 . ?
O11 Ti3 O10 99.8(4) 4_655 . ?
O11 Ti3 O10 99.8(4) . . ?
O12 Ti3 Ti2 39.3(3) . 4_655 ?
O12 Ti3 Ti2 39.3(3) . . ?
O12 Ti3 Ti1 114.9(4) . 4_655 ?
O12 Ti3 Ti4 90.98(9) . . ?
O12 Ti3 Ti4 90.98(9) . 4_655 ?
O12 Ti3 O7 79.1(4) . . ?
O12 Ti3 O7 79.1(4) . 4_655 ?
O12 Ti3 O10 145.9(7) . . ?
O10 Ti3 Ti2 115.6(4) . 4_655 ?
O10 Ti3 Ti2 115.6(4) . . ?
O10 Ti3 Ti1 39.7(3) . 4_655 ?
O10 Ti3 Ti4 90.14(9) . 4_655 ?
O10 Ti3 Ti4 90.14(9) . . ?
O10 Ti3 O7 79.3(4) . . ?
O10 Ti3 O7 79.3(4) . 4_655 ?
Ti2 O7 Ti1 149.8(5) . . ?
Ti2 O7 Ti4 100.1(4) . . ?
Ti2 O7 Ti3 99.4(4) . . ?
Ti2 O7 Ti3 99.4(4) . 4_655 ?
Ti1 O7 Ti4 99.6(4) . . ?
Ti1 O7 Ti3 100.3(4) . . ?
Ti1 O7 Ti3 100.3(4) . 4_655 ?
Ti3 O7 Ti4 97.9(4) 4_655 . ?
Ti3 O7 Ti4 97.9(4) . . ?
Ti3 O7 Ti3 0.0(3) 4_655 . ?
Ti2 O6 Ti2 104.9(6) . 4_655 ?
C31 O6 Ti2 121.0(6) . 4_655 ?
C31 O6 Ti2 121.0(6) . . ?
Ti1 O5 Ti1 106.4(6) 4_655 . ?
C30 O5 Ti1 120.9(5) . 4_655 ?
C30 O5 Ti1 120.9(5) . . ?
Ti3 O11 Ti4 106.7(5) . 4_655 ?
Ti3 O11 Ti4 106.7(5) 4_655 4_655 ?
Ti3 O11 Ti3 0.0(2) 4_655 . ?
C28 O4 Ti2 164.4(11) . . ?
Ti2 O12 Ti2 103.9(8) . 4_655 ?
Ti3 O12 Ti2 103.2(5) 4_655 4_655 ?
Ti3 O12 Ti2 103.2(5) . 4_655 ?
Ti3 O12 Ti2 103.2(5) 4_655 . ?
Ti3 O12 Ti2 103.2(5) . . ?
Ti3 O12 Ti3 0.00(9) 4_655 . ?
C36 O12 Ti2 121.3(7) . . ?
C36 O12 Ti2 121.3(7) . 4_655 ?
C36 O12 Ti3 101.0(17) . 4_655 ?
C36 O12 Ti3 101.0(17) . . ?
C7 O1 Ti1 155.6(11) . . ?
C38 O14 Ti4 176.9(14) . . ?
C37 O13 Ti4 139.1(13) . . ?
Ti1 O10 Ti1 101.9(7) 4_655 . ?
Ti3 O10 Ti1 102.5(5) 4_655 . ?
Ti3 O10 Ti1 102.5(5) . . ?
Ti3 O10 Ti1 102.5(5) 4_655 4_655 ?
Ti3 O10 Ti1 102.5(5) . 4_655 ?
Ti3 O10 Ti3 0.0(2) 4_655 . ?
C34 O10 Ti1 119.8(8) . . ?
C34 O10 Ti1 119.8(8) . 4_655 ?
C34 O10 Ti3 107.9(17) . 4_655 ?
C34 O10 Ti3 107.9(17) . . ?
C21 O3 Ti2 141.9(10) . . ?
Ti1 O8 Ti4 105.9(4) . . ?
C32 O8 Ti1 130.4(11) . . ?
C32 O8 Ti4 123.7(11) . . ?
C14 O2 Ti1 153.6(10) . . ?
Ti2 O9 Ti4 105.0(5) . . ?
C33 O9 Ti2 130.2(11) . . ?
C33 O9 Ti4 124.6(11) . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C20 C22 122.1(14) . . ?
C19 C20 C22 118.9(15) . . ?
C19 C20 C21 118.9(16) . . ?
C20 C22 H22A 108.2 . . ?
C20 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 C20 116.6(15) . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.7(17) . . ?
H29A C29 H29B 106.9 . . ?
C27 C29 H29A 107.4 . . ?
C27 C29 H29A 107.4 4_655 . ?
C27 C29 H29B 107.4 . . ?
C27 C29 H29B 107.4 4_655 . ?
C27 C29 C27 120(2) 4_655 . ?
C28 C27 C29 121.8(15) . . ?
C28 C27 C26 116.0(17) . . ?
C26 C27 C29 122.1(17) . . ?
O4 C28 C27 120.4(15) . . ?
O4 C28 C23 116.6(15) . . ?
C27 C28 C23 123.0(15) . . ?
O1 C7 C6 119.4(15) . . ?
O1 C7 C2 121.1(16) . . ?
C2 C7 C6 119.5(14) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C16 C15 C13 114.0(13) . . ?
C13 C15 H15A 108.7 . . ?
C13 C15 H15B 108.7 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(17) . . ?
C18 C17 H17 119.5 . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 H1A 107.8 4_655 . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
C2 C1 H1B 107.8 4_655 . ?
C2 C1 C2 118(2) . 4_655 ?
H8A C8 H8B 107.2 . . ?
C9 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
C9 C8 C6 117.3(15) . . ?
C6 C8 H8A 108.0 . . ?
C6 C8 H8B 108.0 . . ?
C28 C23 C22 121.4(15) . . ?
C24 C23 C22 122.7(17) . . ?
C24 C23 C28 115.8(17) . . ?
C10 C9 C8 120.4(15) . . ?
C10 C9 C14 118.1(16) . . ?
C14 C9 C8 121.5(15) . . ?
C7 C6 C8 122.7(14) . . ?
C5 C6 C7 118.0(18) . . ?
C5 C6 C8 119.4(18) . . ?
C17 C16 C15 121.5(16) . . ?
C17 C16 C21 117.9(15) . . ?
C21 C16 C15 120.6(14) . . ?
O2 C14 C9 118.0(15) . . ?
O2 C14 C13 120.5(15) . . ?
C13 C14 C9 121.6(15) . . ?
O13 C37 H37A 109.5 . . ?
O13 C37 H37B 109.5 . . ?
O13 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(18) . . ?
C12 C11 H11 119.6 . . ?
C14 C13 C15 121.8(15) . . ?
C14 C13 C12 118.0(16) . . ?
C12 C13 C15 119.9(16) . . ?
O14 C38 H38A 109.5 . . ?
O14 C38 H38B 109.5 . . ?
O14 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C21 C20 119.5(14) . . ?
O3 C21 C16 119.2(14) . . ?
C16 C21 C20 121.3(14) . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.6(17) . . ?
C18 C19 H19 119.7 . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.3(19) . . ?
C25 C24 H24 118.9 . . ?
C27 C26 H26 118.8 . . ?
C25 C26 C27 122.3(18) . . ?
C25 C26 H26 118.8 . . ?
C7 C2 C1 119.2(14) . . ?
C3 C2 C7 122.1(18) . . ?
C3 C2 C1 118.4(18) . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(17) . . ?
C19 C18 H18 120.0 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.1(19) . . ?
C24 C25 C26 120.5(18) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 C3 C4 116.4(18) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 H3 121.8 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(18) . . ?
C13 C12 H12 119.6 . . ?
C6 C5 H5 118.7 . . ?
C4 C5 C6 123(2) . . ?
C4 C5 H5 118.7 . . ?
O10 C34 H34A 109.5 . . ?
O10 C34 H34B 109.5 . . ?
O10 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O12 C36 H36A 109.5 . . ?
O12 C36 H36B 109.5 . . ?
O12 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Ti2 Ti2 O4 C28 157(4) 4_655 . . . ?
Ti2 Ti2 O3 C21 -70.1(17) 4_655 . . . ?
Ti2 Ti4 O13 C37 100.5(16) . . . . ?
Ti2 Ti3 O11 Ti4 -79.7(7) . . . 4_655 ?
Ti2 Ti3 O11 Ti4 -38.2(4) 4_655 . . 4_655 ?
Ti2 Ti3 O11 Ti3 0(21) 4_655 . . 4_655 ?
Ti2 Ti3 O11 Ti3 0(100) . . . 4_655 ?
Ti2 O4 C28 C27 177(3) . . . . ?
Ti2 O4 C28 C23 -4(5) . . . . ?
Ti2 O3 C21 C20 -62(2) . . . . ?
Ti2 O3 C21 C16 117.9(16) . . . . ?
Ti1 Ti1 O1 C7 -128(3) 4_655 . . . ?
Ti1 Ti1 O2 C14 81(3) 4_655 . . . ?
Ti1 Ti4 O13 C37 -98.8(16) . . . . ?
Ti1 Ti3 O11 Ti4 39.5(4) 4_655 . . 4_655 ?
Ti1 Ti3 O11 Ti3 0(100) 4_655 . . 4_655 ?
Ti1 O1 C7 C6 -31(3) . . . . ?
Ti1 O1 C7 C2 151.6(19) . . . . ?
Ti1 O2 C14 C9 53(3) . . . . ?
Ti1 O2 C14 C13 -128(2) . . . . ?
Ti4 Ti2 O4 C28 -72(4) . . . . ?
Ti4 Ti2 O3 C21 158.9(16) . . . . ?
Ti4 Ti1 O1 C7 101(3) . . . . ?
Ti4 Ti1 O2 C14 -148(2) . . . . ?
Ti4 Ti3 O11 Ti4 178.9(3) . . . 4_655 ?
Ti4 Ti3 O11 Ti3 0(100) . . . 4_655 ?
Ti4 Ti3 O11 Ti3 0(100) 4_655 . . 4_655 ?
Ti3 Ti2 O4 C28 -154(4) . . . . ?
Ti3 Ti2 O4 C28 -154(4) 4_655 . . . ?
Ti3 Ti2 O3 C21 -150.2(15) 4_655 . . . ?
Ti3 Ti2 O3 C21 -150.2(15) . . . . ?
Ti3 Ti1 O1 C7 -178(2) . . . . ?
Ti3 Ti1 O1 C7 -178(2) 4_655 . . . ?
Ti3 Ti1 O2 C14 160(2) 4_655 . . . ?
Ti3 Ti1 O2 C14 160(2) . . . . ?
Ti3 Ti4 O13 C37 -179.7(14) 4_655 . . . ?
Ti3 Ti4 O13 C37 -179.7(14) . . . . ?
Ti3 Ti3 O11 Ti4 0.0(2) 4_655 . . 4_655 ?
O7 Ti2 O4 C28 -102(4) . . . . ?
O7 Ti2 O3 C21 -160.2(16) . . . . ?
O7 Ti1 O1 C7 132(3) . . . . ?
O7 Ti1 O2 C14 171(2) . . . . ?
O7 Ti4 O13 C37 -179.2(15) . . . . ?
O7 Ti3 O11 Ti4 0.6(4) 4_655 . . 4_655 ?
O7 Ti3 O11 Ti3 0(100) 4_655 . . 4_655 ?
O6 Ti2 O4 C28 119(4) . . . . ?
O6 Ti2 O3 C21 -63.1(17) . . . . ?
O5 Ti1 O1 C7 -91(3) . . . . ?
O5 Ti1 O2 C14 75(3) . . . . ?
O11 Ti4 O13 C37 -179.3(16) 4_655 . . . ?
O11 Ti3 O11 Ti4 179.41(13) 4_655 . . 4_655 ?
O11 Ti3 O11 Ti3 0(100) 4_655 . . 4_655 ?
O4 Ti2 O3 C21 29.7(17) . . . . ?
O4 C28 C23 C22 4(2) . . . . ?
O4 C28 C23 C24 -179.7(16) . . . . ?
O12 Ti2 O4 C28 -165(4) . . . . ?
O12 Ti2 O3 C21 -110(2) . . . . ?
O12 Ti3 O11 Ti4 -76.0(6) . . . 4_655 ?
O12 Ti3 O11 Ti3 0(100) . . . 4_655 ?
O1 Ti1 O2 C14 -19(3) . . . . ?
O1 C7 C6 C8 -1(3) . . . . ?
O1 C7 C6 C5 178.5(16) . . . . ?
O1 C7 C2 C1 4(3) . . . . ?
O1 C7 C2 C3 178.0(18) . . . . ?
O14 Ti4 O13 C37 0.7(16) . . . . ?
O10 Ti1 O1 C7 -167(3) . . . . ?
O10 Ti1 O2 C14 119(3) . . . . ?
O10 Ti3 O11 Ti4 78.0(5) . . . 4_655 ?
O10 Ti3 O11 Ti3 0(100) . . . 4_655 ?
O3 Ti2 O4 C28 27(4) . . . . ?
O8 Ti1 O1 C7 106(3) . . . . ?
O8 Ti1 O2 C14 -111(2) . . . . ?
O8 Ti4 O13 C37 -93.1(16) . . . . ?
O2 Ti1 O1 C7 1(3) . . . . ?
O2 C14 C13 C15 5(2) . . . . ?
O2 C14 C13 C12 178.5(15) . . . . ?
O9 Ti2 O4 C28 -76(4) . . . . ?
O9 Ti2 O3 C21 122.2(16) . . . . ?
O9 Ti4 O13 C37 94.5(16) . . . . ?
C20 C22 C23 C28 -81(2) . . . . ?
C20 C22 C23 C24 102(2) . . . . ?
C20 C19 C18 C17 -3(3) . . . . ?
C22 C20 C21 O3 -5(2) . . . . ?
C22 C20 C21 C16 175.7(16) . . . . ?
C22 C20 C19 C18 -176.1(18) . . . . ?
C22 C23 C24 C25 176(2) . . . . ?
C10 C9 C14 O2 179.6(14) . . . . ?
C10 C9 C14 C13 1(2) . . . . ?
C10 C11 C12 C13 -3(3) . . . . ?
C29 C27 C28 O4 -3(3) . . . . ?
C29 C27 C28 C23 177.0(17) . . . . ?
C29 C27 C26 C25 -179(2) . . . . ?
C27 C29 C27 C28 107(2) 4_655 . . . ?
C27 C29 C27 C26 -77(3) 4_655 . . . ?
C27 C28 C23 C22 -176.4(16) . . . . ?
C27 C28 C23 C24 0(3) . . . . ?
C27 C26 C25 C24 3(4) . . . . ?
C28 C27 C26 C25 -3(3) . . . . ?
C28 C23 C24 C25 0(3) . . . . ?
C7 C6 C5 C4 6(3) . . . . ?
C7 C2 C3 C4 1(3) . . . . ?
C15 C16 C21 O3 2(2) . . . . ?
C15 C16 C21 C20 -178.6(15) . . . . ?
C15 C13 C12 C11 177.2(15) . . . . ?
C17 C16 C21 O3 -175.4(16) . . . . ?
C17 C16 C21 C20 4(3) . . . . ?
C1 C2 C3 C4 176(2) . . . . ?
C8 C9 C14 O2 -1(2) . . . . ?
C8 C9 C14 C13 179.7(15) . . . . ?
C8 C6 C5 C4 -175(2) . . . . ?
C23 C24 C25 C26 -1(4) . . . . ?
C9 C10 C11 C12 1(3) . . . . ?
C9 C8 C6 C7 89(2) . . . . ?
C9 C8 C6 C5 -90(2) . . . . ?
C9 C14 C13 C15 -176.0(15) . . . . ?
C9 C14 C13 C12 -2(2) . . . . ?
C6 C7 C2 C1 -173.4(17) . . . . ?
C6 C7 C2 C3 1(3) . . . . ?
C6 C8 C9 C10 87(2) . . . . ?
C6 C8 C9 C14 -92.0(19) . . . . ?
C16 C15 C13 C14 -110.2(17) . . . . ?
C16 C15 C13 C12 76(2) . . . . ?
C16 C17 C18 C19 1(3) . . . . ?
C14 C13 C12 C11 3(3) . . . . ?
C11 C10 C9 C8 -178.8(17) . . . . ?
C11 C10 C9 C14 0(3) . . . . ?
C13 C15 C16 C17 -88(2) . . . . ?
C13 C15 C16 C21 94.5(18) . . . . ?
C21 C20 C22 C23 102.5(19) . . . . ?
C21 C20 C19 C18 6(3) . . . . ?
C19 C20 C22 C23 -75(2) . . . . ?
C19 C20 C21 O3 173.2(16) . . . . ?
C19 C20 C21 C16 -6(3) . . . . ?
C26 C27 C28 O4 -178.6(16) . . . . ?
C26 C27 C28 C23 2(3) . . . . ?
C2 C7 C6 C8 176.7(16) . . . . ?
C2 C7 C6 C5 -4(3) . . . . ?
C2 C1 C2 C7 -110.0(19) 4_655 . . . ?
C2 C1 C2 C3 76(3) 4_655 . . . ?
C18 C17 C16 C15 -178.7(16) . . . . ?
C18 C17 C16 C21 -2(3) . . . . ?
C3 C4 C5 C6 -4(4) . . . . ?
C5 C4 C3 C2 0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48(8)
2 0.52(8)

