# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_6-11_a
_database_code_depnum_ccdc_archive 'CCDC 2277134'
loop_
_audit_author_name
_audit_author_address
Meng
;zhejiang normal university
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H94 Cu2 O50 Ti10'
_chemical_formula_sum            'C74 H94 Cu2 O50 Ti10'
_chemical_formula_weight         2389.57
_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'
Cu Cu 0.3201 1.2651 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9694(14)
_cell_length_b                   20.0230(16)
_cell_length_c                   15.9095(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.640(3)
_cell_angle_gamma                90
_cell_volume                     5122.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1141 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.8310.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            96590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10709
_reflns_number_total             11787
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.571
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11787
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.1058
_refine_ls_restrained_S_all      1.142
_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)+(0.0789P)²+55.4028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.2684
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O20-H20
 0.87 with sigma of 0.01
 O23-C38
 1.4 with sigma of 0.02
 O7-H7
 0.87 with sigma of 0.01
 C20-H7
 1.901436 with sigma of 0.02
 Ti1-H20
 2.252346 with sigma of 0.02
 Ti4-H7
 2.233229 with sigma of 0.02
 C30-H20
 1.896005 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O23A \\sim O23 \\sim C38: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(C38) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 Cu1, O23A, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38, O23, Cu1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(O23A)=1-FVAR(1)
 Sof(O23)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
6.a Riding coordinates:
 C38(H38A,H38B,H38C), C38(H38D,H38E,H38F)
6.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C22(H22), C26(H26), C28(H28), C34(H34), C19(H19), C5(H5), C23(H23),
 C25(H25), C27(H27), C7(H7A), C29(H29), C15(H15), C31(H31), C17(H17), C35(H35)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C), C11(H11A,H11B,
 H11C), C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C2(H2A,H2B,H2C), C33(H33A,H33B,
 H33C)
6.d Idealised tetrahedral OH refined as rotating group:
 O11(H11), O3(H3)
;
_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
Cu1 Cu 0.27542(7) 0.49777(5) 0.11706(9) 0.0541(3) Uani 1 1 d . . . . .
Ti1 Ti 0.41401(7) 0.40647(6) 0.47733(8) 0.0262(3) Uani 1 1 d D . . . .
Ti4 Ti 0.58333(7) 0.46363(6) 0.41437(8) 0.0266(3) Uani 1 1 d D . . . .
Ti5 Ti 0.47311(7) 0.61910(6) 0.33090(8) 0.0308(3) Uani 1 1 d . . . . .
Ti3 Ti 0.29501(7) 0.55838(7) 0.39659(9) 0.0339(3) Uani 1 1 d . . . . .
Ti2 Ti 0.30138(8) 0.69109(7) 0.29449(10) 0.0396(3) Uani 1 1 d . . . . .
O1 O 0.5291(3) 0.5495(2) 0.4004(3) 0.0257(9) Uani 1 1 d . . . . .
O4 O 0.4688(3) 0.3312(2) 0.5590(3) 0.0342(10) Uani 1 1 d . . . . .
O6 O 0.4995(3) 0.4166(2) 0.4334(3) 0.0306(10) Uani 1 1 d . . . . .
O8 O 0.3688(3) 0.6142(2) 0.3560(3) 0.0324(10) Uani 1 1 d . . . . .
O10 O 0.3722(3) 0.4967(2) 0.4576(3) 0.0278(9) Uani 1 1 d . . . . .
O12 O 0.3171(3) 0.3882(2) 0.5339(3) 0.0310(10) Uani 1 1 d . . . . .
O14 O 0.4244(3) 0.5594(3) 0.2281(4) 0.0386(11) Uani 1 1 d . . . . .
O16 O 0.3258(3) 0.5989(3) 0.5163(3) 0.0358(11) Uani 1 1 d . . . . .
O18 O 0.3144(3) 0.4834(3) 0.6062(3) 0.0358(11) Uani 1 1 d . . . . .
O20 O 0.3464(3) 0.3590(3) 0.3858(3) 0.0407(12) Uani 1 1 d D . . . .
H20 H 0.355(3) 0.373(3) 0.3373(10) 0.061 Uiso 1 1 d D U . . .
O22 O 0.5520(3) 0.6401(3) 0.2744(3) 0.0348(10) Uani 1 1 d . . . . .
O24 O 0.2613(3) 0.5065(3) 0.2835(4) 0.0399(12) Uani 1 1 d . . . . .
O25 O 0.2236(3) 0.7481(3) 0.2133(4) 0.0395(11) Uani 1 1 d . . . . .
O13 O 0.4091(3) 0.7020(3) 0.2729(4) 0.0404(12) Uani 1 1 d . . . . .
O7 O 0.5680(3) 0.4347(3) 0.3032(3) 0.0395(12) Uani 1 1 d D . . . .
H7 H 0.521(3) 0.413(4) 0.286(2) 0.059 Uiso 1 1 d D U . . .
O15 O 0.2697(3) 0.6291(3) 0.1859(4) 0.0448(13) Uani 1 1 d . . . . .
O2 O 0.2230(3) 0.6381(3) 0.3385(4) 0.0422(12) Uani 1 1 d . . . . .
O17 O 0.2039(3) 0.5755(3) 0.0642(4) 0.0454(13) Uani 1 1 d . . . . .
O9 O 0.3682(3) 0.5358(3) 0.0848(4) 0.0497(15) Uani 1 1 d . . . . .
O19 O 0.1982(3) 0.5208(3) 0.4132(4) 0.0462(13) Uani 1 1 d . . . . .
O5 O 0.3193(4) 0.7545(3) 0.3781(4) 0.0556(16) Uani 1 1 d . . . . .
O21 O 0.1852(5) 0.4629(4) 0.1589(4) 0.067(2) Uani 1 1 d . . . . .
C1 C 0.5578(4) 0.6276(3) 0.1936(4) 0.0332(14) Uani 1 1 d . . . . .
C4 C 0.4964(5) 0.5926(4) 0.1281(5) 0.0388(16) Uani 1 1 d . . . . .
C6 C 0.4254(4) 0.5617(4) 0.1485(5) 0.0378(16) Uani 1 1 d . . . . .
C8 C 0.1697(4) 0.7432(4) 0.1316(5) 0.0368(16) Uani 1 1 d . . . . .
C10 C 0.2902(4) 0.4245(4) 0.5832(4) 0.0329(14) Uani 1 1 d . . . . .
C12 C 0.1621(4) 0.6860(4) 0.0779(4) 0.0344(15) Uani 1 1 d . . . . .
C14 C 0.2154(4) 0.6271(4) 0.1121(5) 0.0335(14) Uani 1 1 d . . . . .
C16 C 0.1950(5) 0.4783(4) 0.2372(6) 0.048(2) Uani 1 1 d . . . . .
C18 C 0.6266(5) 0.6513(4) 0.1733(5) 0.0400(16) Uani 1 1 d . . . . .
H18 H 0.667556 0.676952 0.215641 0.048 Uiso 1 1 calc R U . . .
O11 O 0.2295(6) 0.4484(5) -0.0117(7) 0.093(3) Uani 1 1 d . . . . .
H11 H 0.182768 0.433131 -0.013994 0.139 Uiso 1 1 calc R U . . .
C20 C 0.5987(6) 0.4413(4) 0.2304(5) 0.0465(19) Uani 1 1 d D . . . .
H20A H 0.556495 0.425611 0.176172 0.070 Uiso 1 1 calc R U . . .
H20B H 0.649295 0.414527 0.241380 0.070 Uiso 1 1 calc R U . . .
H20C H 0.611380 0.488316 0.223401 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6355(5) 0.6375(4) 0.0921(6) 0.0471(19) Uani 1 1 d . . . . .
H22 H 0.684021 0.652564 0.080224 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2246(4) 0.3963(4) 0.6171(5) 0.0397(17) Uani 1 1 d . . . . .
C26 C 0.5067(5) 0.5821(4) 0.0443(5) 0.0455(18) Uani 1 1 d . . . . .
H26 H 0.464307 0.560189 -0.001245 0.055 Uiso 1 1 calc R U . . .
C28 C 0.5770(6) 0.6031(4) 0.0284(6) 0.051(2) Uani 1 1 d . . . . .
H28 H 0.584989 0.593719 -0.026880 0.061 Uiso 1 1 calc R U . . .
C30 C 0.2702(5) 0.3237(5) 0.3604(7) 0.054(2) Uani 1 1 d D . . . .
H30A H 0.260584 0.303971 0.301607 0.081 Uiso 1 1 calc R U . . .
H30B H 0.224810 0.354562 0.358382 0.081 Uiso 1 1 calc R U . . .
H30C H 0.272523 0.288291 0.403572 0.081 Uiso 1 1 calc R U . . .
C32 C 0.1294(6) 0.4633(5) 0.2759(7) 0.064(3) Uani 1 1 d . . . . .
C34 C 0.1052(5) 0.6848(5) -0.0082(6) 0.052(2) Uani 1 1 d . . . . .
H34 H 0.100656 0.646054 -0.043982 0.063 Uiso 1 1 calc R U . . .
C36 C 0.2077(5) 0.3284(5) 0.6107(6) 0.050(2) Uani 1 1 d . . . . .
C9 C 0.1345(5) 0.4852(5) 0.3627(6) 0.054(2) Uani 1 1 d . . . . .
C19 C 0.1162(6) 0.7967(5) 0.0987(6) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.118750 0.835178 0.134390 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1801(5) 0.4381(6) 0.6575(6) 0.059(3) Uani 1 1 d . . . . .
H5 H 0.189271 0.484974 0.661570 0.071 Uiso 1 1 calc R U . . .
O23 O 0.3603(10) 0.4270(5) 0.1863(9) 0.113(4) Uani 0.744(15) 1 d D U P A 1
C21 C 0.2696(6) 0.6349(6) 0.5522(8) 0.067(3) Uani 1 1 d . . . . .
H21A H 0.219773 0.607840 0.545325 0.101 Uiso 1 1 calc R U . . .
H21B H 0.253591 0.677177 0.520315 0.101 Uiso 1 1 calc R U . . .
H21C H 0.297434 0.643951 0.615300 0.101 Uiso 1 1 calc R U . . .
C11 C 0.2925(8) 0.8150(5) 0.4031(9) 0.075(3) Uani 1 1 d . . . . .
H11A H 0.257246 0.838282 0.350259 0.113 Uiso 1 1 calc R U . . .
H11B H 0.340827 0.842833 0.433065 0.113 Uiso 1 1 calc R U . . .
H11C H 0.260558 0.806394 0.443564 0.113 Uiso 1 1 calc R U . . .
C23 C 0.0710(6) 0.4688(7) 0.3972(8) 0.076(4) Uani 1 1 d . . . . .
H23 H 0.075317 0.481969 0.455893 0.092 Uiso 1 1 calc R U . . .
C3 C 0.4299(7) 0.7530(5) 0.2209(9) 0.074(3) Uani 1 1 d . . . . .
H3A H 0.489757 0.751716 0.229862 0.111 Uiso 1 1 calc R U . . .
H3B H 0.415037 0.796716 0.239143 0.111 Uiso 1 1 calc R U . . .
H3C H 0.399147 0.745614 0.158069 0.111 Uiso 1 1 calc R U . . .
O3 O 0.2467(9) 0.2852(7) 0.5737(10) 0.143(5) Uani 1 1 d . . . . .
H3 H 0.268507 0.305978 0.540865 0.215 Uiso 1 1 calc R U . . .
C25 C 0.0593(8) 0.7939(6) 0.0142(8) 0.082(4) Uani 1 1 d . . . . .
H25 H 0.021684 0.829949 -0.006239 0.098 Uiso 1 1 calc R U . . .
C13 C 0.1356(6) 0.6491(6) 0.3150(10) 0.081(4) Uani 1 1 d . . . . .
H13A H 0.108162 0.632568 0.254745 0.122 Uiso 1 1 calc R U . . .
H13B H 0.124783 0.696977 0.317553 0.122 Uiso 1 1 calc R U . . .
H13C H 0.113822 0.625207 0.356674 0.122 Uiso 1 1 calc R U . . .
C27 C 0.1091(8) 0.3392(8) 0.6855(7) 0.096(5) Uani 1 1 d . . . . .
H27 H 0.069527 0.320033 0.709109 0.115 Uiso 1 1 calc R U . . .
C7 C 0.0556(7) 0.7398(6) -0.0415(7) 0.070(3) Uani 1 1 d . . . . .
H7A H 0.019737 0.740531 -0.101179 0.084 Uiso 1 1 calc R U . . .
C29 C 0.1219(7) 0.4080(8) 0.6913(8) 0.090(5) Uani 1 1 d . . . . .
H29 H 0.090819 0.434886 0.718532 0.109 Uiso 1 1 calc R U . . .
C15 C 0.1505(7) 0.3003(7) 0.6481(7) 0.078(4) Uani 1 1 d . . . . .
H15 H 0.141969 0.253359 0.646269 0.093 Uiso 1 1 calc R U . . .
C31 C 0.0028(9) 0.4340(10) 0.3477(11) 0.127(7) Uani 1 1 d . . . . .
H31 H -0.041036 0.424356 0.370884 0.152 Uiso 1 1 calc R U . . .
C2 C 0.4809(11) 0.2675(6) 0.5310(12) 0.164(11) Uani 1 1 d . . . . .
H2A H 0.499064 0.270579 0.478505 0.246 Uiso 1 1 calc R U . . .
H2B H 0.428597 0.242401 0.516033 0.246 Uiso 1 1 calc R U . . .
H2C H 0.523496 0.244378 0.578602 0.246 Uiso 1 1 calc R U . . .
C33 C 0.2220(9) 0.4850(9) -0.0871(10) 0.121(7) Uani 1 1 d . . . . .
H33A H 0.208773 0.455011 -0.138477 0.181 Uiso 1 1 calc R U . . .
H33B H 0.274538 0.508058 -0.080797 0.181 Uiso 1 1 calc R U . . .
H33C H 0.177401 0.517934 -0.095866 0.181 Uiso 1 1 calc R U . . .
C17 C 0.0581(10) 0.4278(8) 0.2265(9) 0.121(7) Uani 1 1 d . . . . .
H17 H 0.052352 0.414263 0.167547 0.146 Uiso 1 1 calc R U . . .
C35 C -0.0021(10) 0.4126(11) 0.2619(10) 0.146(9) Uani 1 1 d . . . . .
H35 H -0.048670 0.387089 0.228241 0.175 Uiso 1 1 calc R U . . .
C38 C 0.3624(11) 0.3595(6) 0.1877(10) 0.113(4) Uani 1 1 d D U . . .
H38A H 0.380468 0.343368 0.138610 0.169 Uiso 0.744(15) 1 d R U P A 1
H38B H 0.309068 0.338768 0.184110 0.169 Uiso 0.744(15) 1 d R U P A 1
H38C H 0.404098 0.347649 0.244230 0.169 Uiso 0.744(15) 1 d R U P A 1
H38D H 0.364888 0.316878 0.158290 0.169 Uiso 0.256(15) 1 d R U P A 2
H38E H 0.336128 0.352609 0.233630 0.169 Uiso 0.256(15) 1 d R U P A 2
H38F H 0.418818 0.376809 0.214850 0.169 Uiso 0.256(15) 1 d R U P A 2
O23A O 0.315(3) 0.4074(17) 0.126(3) 0.113(4) Uani 0.256(15) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O17 1.988(6) . ?
Cu1 O9 1.959(6) . ?
Cu1 O21 1.981(7) . ?
Cu1 O11 2.182(9) . ?
Cu1 O23 2.069(12) . ?
Cu1 O23A 1.92(3) . ?
Ti1 Ti4 3.1123(16) 3_666 ?
Ti1 Ti5 3.0827(17) 3_666 ?
Ti1 O1 2.072(4) 3_666 ?
Ti1 O4 2.012(5) . ?
Ti1 O6 1.813(5) . ?
Ti1 O10 1.930(5) . ?
Ti1 O12 2.143(5) . ?
Ti1 O20 1.809(5) . ?
Ti1 H20 2.230(18) . ?
Ti4 Ti3 3.0874(17) 3_666 ?
Ti4 O1 1.928(5) . ?
Ti4 O6 1.809(5) . ?
Ti4 O10 2.090(5) 3_666 ?
Ti4 O16 2.019(5) 3_666 ?
Ti4 O18 2.146(5) 3_666 ?
Ti4 O7 1.800(5) . ?
Ti4 H7 2.227(17) . ?
Ti5 Ti2 3.1347(18) . ?
Ti5 O1 1.843(5) . ?
Ti5 O4 1.981(5) 3_666 ?
Ti5 O8 1.938(5) . ?
Ti5 O14 1.980(5) . ?
Ti5 O22 1.882(5) . ?
Ti5 O13 2.036(5) . ?
Ti3 Ti2 3.1344(19) . ?
Ti3 O8 1.936(5) . ?
Ti3 O10 1.835(5) . ?
Ti3 O16 1.980(5) . ?
Ti3 O24 1.996(6) . ?
Ti3 O2 2.042(5) . ?
Ti3 O19 1.901(5) . ?
Ti2 O8 1.981(5) . ?
Ti2 O25 1.904(5) . ?
Ti2 O13 1.978(6) . ?
Ti2 O15 2.054(6) . ?
Ti2 O2 1.995(6) . ?
Ti2 O5 1.793(6) . ?
O4 C2 1.389(11) . ?
O12 C10 1.258(9) . ?
O14 C6 1.272(9) . ?
O16 C21 1.450(10) . ?
O18 C10 1.264(9) . ?
O20 H20 0.878(10) . ?
O20 C30 1.413(9) . ?
O22 C1 1.343(9) . ?
O24 C16 1.264(9) . ?
O25 C8 1.333(9) . ?
O13 C3 1.427(10) . ?
O7 H7 0.872(9) . ?
O7 C20 1.419(8) . ?
O15 C14 1.240(9) . ?
O2 C13 1.427(10) . ?
O17 C14 1.261(9) . ?
O9 C6 1.268(9) . ?
O19 C9 1.329(10) . ?
O5 C11 1.397(12) . ?
O21 C16 1.242(11) . ?
C1 C4 1.403(10) . ?
C1 C18 1.390(11) . ?
C4 C6 1.481(11) . ?
C4 C26 1.416(11) . ?
C8 C12 1.410(11) . ?
C8 C19 1.393(10) . ?
C10 C24 1.494(9) . ?
C12 C14 1.480(9) . ?
C12 C34 1.402(11) . ?
C16 C32 1.465(14) . ?
C18 H18 0.9500 . ?
C18 C22 1.376(11) . ?
O11 H11 0.8400 . ?
O11 C33 1.38(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C28 1.359(13) . ?
C24 C36 1.386(13) . ?
C24 C5 1.412(12) . ?
C26 H26 0.9500 . ?
C26 C28 1.362(13) . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C9 1.424(15) . ?
C32 C17 1.408(13) . ?
C34 H34 0.9500 . ?
C34 C7 1.385(13) . ?
C36 O3 1.335(17) . ?
C36 C15 1.407(12) . ?
C9 C23 1.397(13) . ?
C19 H19 0.9500 . ?
C19 C25 1.382(15) . ?
C5 H5 0.9500 . ?
C5 C29 1.403(13) . ?
O23 C38 1.353(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C31 1.365(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O3 H3 0.8400 . ?
C25 H25 0.9500 . ?
C25 C7 1.388(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C29 1.39(2) . ?
C27 C15 1.312(19) . ?
C7 H7A 0.9500 . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C31 H31 0.9500 . ?
C31 C35 1.41(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C35 1.35(2) . ?
C35 H35 0.9500 . ?
C38 H38A 0.9801 . ?
C38 H38B 0.9801 . ?
C38 H38C 0.9799 . ?
C38 H38D 0.9801 . ?
C38 H38E 0.9799 . ?
C38 H38F 0.9799 . ?
C38 O23A 1.42(4) . ?

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
O17 Cu1 O11 88.3(3) . . ?
O17 Cu1 O23 171.3(4) . . ?
O9 Cu1 O17 91.1(3) . . ?
O9 Cu1 O21 175.5(3) . . ?
O9 Cu1 O11 90.3(3) . . ?
O9 Cu1 O23 85.7(5) . . ?
O21 Cu1 O17 89.2(3) . . ?
O21 Cu1 O11 94.2(3) . . ?
O21 Cu1 O23 93.5(6) . . ?
O23 Cu1 O11 99.7(4) . . ?
O23A Cu1 O17 157.2(11) . . ?
O23A Cu1 O9 95.5(16) . . ?
O23A Cu1 O21 86.0(16) . . ?
O23A Cu1 O11 69.9(12) . . ?
Ti4 Ti1 H20 136(2) 3_666 . ?
Ti5 Ti1 Ti4 72.33(4) 3_666 3_666 ?
Ti5 Ti1 H20 151(2) 3_666 . ?
O1 Ti1 Ti4 37.29(13) 3_666 3_666 ?
O1 Ti1 Ti5 35.52(13) 3_666 3_666 ?
O1 Ti1 O12 82.44(17) 3_666 . ?
O1 Ti1 H20 171.6(13) 3_666 . ?
O4 Ti1 Ti4 110.27(15) . 3_666 ?
O4 Ti1 Ti5 39.11(14) . 3_666 ?
O4 Ti1 O1 74.48(19) . 3_666 ?
O4 Ti1 O12 81.9(2) . . ?
O4 Ti1 H20 113.0(19) . . ?
O6 Ti1 Ti4 104.36(15) . 3_666 ?
O6 Ti1 Ti5 94.57(16) . 3_666 ?
O6 Ti1 O1 97.14(19) . 3_666 ?
O6 Ti1 O4 94.1(2) . . ?
O6 Ti1 O10 97.5(2) . . ?
O6 Ti1 O12 176.0(2) . . ?
O6 Ti1 H20 78.9(11) . . ?
O10 Ti1 Ti4 41.16(14) . 3_666 ?
O10 Ti1 Ti5 113.35(14) . 3_666 ?
O10 Ti1 O1 77.92(19) . 3_666 ?
O10 Ti1 O4 151.2(2) . . ?
O10 Ti1 O12 86.36(19) . . ?
O10 Ti1 H20 95(2) . . ?
O12 Ti1 Ti4 77.74(13) . 3_666 ?
O12 Ti1 Ti5 82.75(13) . 3_666 ?
O12 Ti1 H20 102.0(10) . . ?
O20 Ti1 Ti4 141.10(19) . 3_666 ?
O20 Ti1 Ti5 137.97(19) . 3_666 ?
O20 Ti1 O1 164.7(2) . 3_666 ?
O20 Ti1 O4 99.7(2) . . ?
O20 Ti1 O6 97.4(2) . . ?
O20 Ti1 O10 104.8(2) . . ?
O20 Ti1 O12 82.8(2) . . ?
O20 Ti1 H20 22.1(4) . . ?
Ti1 Ti4 H7 144(2) 3_666 . ?
Ti3 Ti4 Ti1 72.13(4) 3_666 3_666 ?
Ti3 Ti4 H7 144(2) 3_666 . ?
O1 Ti4 Ti1 40.62(13) . 3_666 ?
O1 Ti4 Ti3 112.66(14) . 3_666 ?
O1 Ti4 O10 77.54(18) . 3_666 ?
O1 Ti4 O16 150.3(2) . 3_666 ?
O1 Ti4 O18 85.49(19) . 3_666 ?
O1 Ti4 H7 103(2) . . ?
O6 Ti4 Ti1 102.43(15) . 3_666 ?
O6 Ti4 Ti3 94.57(16) . 3_666 ?
O6 Ti4 O1 96.4(2) . . ?
O6 Ti4 O10 95.3(2) . 3_666 ?
O6 Ti4 O16 95.2(2) . 3_666 ?
O6 Ti4 O18 178.0(2) . 3_666 ?
O6 Ti4 H7 75.5(5) . . ?
O10 Ti4 Ti1 37.45(13) 3_666 3_666 ?
O10 Ti4 Ti3 35.30(13) 3_666 3_666 ?
O10 Ti4 O18 84.45(18) 3_666 3_666 ?
O10 Ti4 H7 170.8(6) 3_666 . ?
O16 Ti4 Ti1 110.01(15) 3_666 3_666 ?
O16 Ti4 Ti3 39.00(14) 3_666 3_666 ?
O16 Ti4 O10 74.21(19) 3_666 3_666 ?
O16 Ti4 O18 82.9(2) 3_666 3_666 ?
O16 Ti4 H7 106(2) 3_666 . ?
O18 Ti4 Ti1 78.59(14) 3_666 3_666 ?
O18 Ti4 Ti3 84.12(14) 3_666 3_666 ?
O18 Ti4 H7 104.7(5) 3_666 . ?
O7 Ti4 Ti1 141.71(19) . 3_666 ?
O7 Ti4 Ti3 138.89(19) . 3_666 ?
O7 Ti4 O1 105.0(2) . . ?
O7 Ti4 O6 97.0(2) . . ?
O7 Ti4 O10 167.0(2) . 3_666 ?
O7 Ti4 O16 100.6(2) . 3_666 ?
O7 Ti4 O18 83.0(2) . 3_666 ?
O7 Ti4 H7 21.9(4) . . ?
Ti1 Ti5 Ti2 120.41(5) 3_666 . ?
O1 Ti5 Ti1 40.77(13) . 3_666 ?
O1 Ti5 Ti2 136.83(14) . . ?
O1 Ti5 O4 80.44(19) . 3_666 ?
O1 Ti5 O8 99.6(2) . . ?
O1 Ti5 O14 92.2(2) . . ?
O1 Ti5 O22 98.4(2) . . ?
O1 Ti5 O13 170.6(2) . . ?
O4 Ti5 Ti1 39.84(14) 3_666 3_666 ?
O4 Ti5 Ti2 95.91(15) 3_666 . ?
O4 Ti5 O13 92.0(2) 3_666 . ?
O8 Ti5 Ti1 96.14(14) . 3_666 ?
O8 Ti5 Ti2 37.35(14) . . ?
O8 Ti5 O4 94.1(2) . 3_666 ?
O8 Ti5 O14 88.4(2) . . ?
O8 Ti5 O13 75.3(2) . . ?
O14 Ti5 Ti1 132.89(16) . 3_666 ?
O14 Ti5 Ti2 90.39(15) . . ?
O14 Ti5 O4 172.5(2) . 3_666 ?
O14 Ti5 O13 95.5(2) . . ?
O22 Ti5 Ti1 101.42(15) . 3_666 ?
O22 Ti5 Ti2 124.73(16) . . ?
O22 Ti5 O4 94.7(2) . 3_666 ?
O22 Ti5 O8 161.0(2) . . ?
O22 Ti5 O14 85.0(2) . . ?
O22 Ti5 O13 87.6(2) . . ?
O13 Ti5 Ti1 131.05(17) . 3_666 ?
O13 Ti5 Ti2 38.00(16) . . ?
Ti4 Ti3 Ti2 120.18(5) 3_666 . ?
O8 Ti3 Ti4 96.00(14) . 3_666 ?
O8 Ti3 Ti2 37.35(14) . . ?
O8 Ti3 O16 94.8(2) . . ?
O8 Ti3 O24 91.7(2) . . ?
O8 Ti3 O2 75.8(2) . . ?
O10 Ti3 Ti4 41.14(14) . 3_666 ?
O10 Ti3 Ti2 135.01(15) . . ?
O10 Ti3 O8 97.8(2) . . ?
O10 Ti3 O16 81.0(2) . . ?
O10 Ti3 O24 94.4(2) . . ?
O10 Ti3 O2 170.9(2) . . ?
O10 Ti3 O19 99.3(2) . . ?
O16 Ti3 Ti4 39.92(14) . 3_666 ?
O16 Ti3 Ti2 96.25(16) . . ?
O16 Ti3 O24 172.5(2) . . ?
O16 Ti3 O2 92.9(2) . . ?
O24 Ti3 Ti4 135.52(16) . 3_666 ?
O24 Ti3 Ti2 91.21(16) . . ?
O24 Ti3 O2 92.3(2) . . ?
O2 Ti3 Ti4 132.02(17) . 3_666 ?
O2 Ti3 Ti2 38.53(16) . . ?
O19 Ti3 Ti4 98.43(18) . 3_666 ?
O19 Ti3 Ti2 125.62(18) . . ?
O19 Ti3 O8 162.7(2) . . ?
O19 Ti3 O16 90.1(2) . . ?
O19 Ti3 O24 84.7(2) . . ?
O19 Ti3 O2 87.4(2) . . ?
Ti3 Ti2 Ti5 72.44(4) . . ?
O8 Ti2 Ti5 36.41(14) . . ?
O8 Ti2 Ti3 36.37(14) . . ?
O8 Ti2 O15 84.3(2) . . ?
O8 Ti2 O2 75.9(2) . . ?
O25 Ti2 Ti5 143.42(18) . . ?
O25 Ti2 Ti3 136.80(17) . . ?
O25 Ti2 O8 165.3(2) . . ?
O25 Ti2 O13 107.1(2) . . ?
O25 Ti2 O15 81.6(2) . . ?
O25 Ti2 O2 99.3(2) . . ?
O13 Ti2 Ti5 39.33(15) . . ?
O13 Ti2 Ti3 111.77(15) . . ?
O13 Ti2 O8 75.6(2) . . ?
O13 Ti2 O15 85.9(2) . . ?
O13 Ti2 O2 151.2(2) . . ?
O15 Ti2 Ti5 81.71(15) . . ?
O15 Ti2 Ti3 83.14(17) . . ?
O2 Ti2 Ti5 112.01(15) . . ?
O2 Ti2 Ti3 39.61(15) . . ?
O2 Ti2 O15 87.1(2) . . ?
O5 Ti2 Ti5 105.1(2) . . ?
O5 Ti2 Ti3 104.0(2) . . ?
O5 Ti2 O8 104.4(3) . . ?
O5 Ti2 O25 89.7(3) . . ?
O5 Ti2 O13 95.9(3) . . ?
O5 Ti2 O15 171.3(3) . . ?
O5 Ti2 O2 95.2(3) . . ?
Ti4 O1 Ti1 102.1(2) . 3_666 ?
Ti5 O1 Ti1 103.7(2) . 3_666 ?
Ti5 O1 Ti4 151.5(2) . . ?
Ti5 O4 Ti1 101.0(2) 3_666 . ?
C2 O4 Ti1 124.5(8) . . ?
C2 O4 Ti5 131.5(6) . 3_666 ?
Ti4 O6 Ti1 153.1(3) . . ?
Ti5 O8 Ti2 106.2(2) . . ?
Ti3 O8 Ti5 146.0(3) . . ?
Ti3 O8 Ti2 106.3(2) . . ?
Ti1 O10 Ti4 101.4(2) . 3_666 ?
Ti3 O10 Ti1 151.5(3) . . ?
Ti3 O10 Ti4 103.6(2) . 3_666 ?
C10 O12 Ti1 130.0(4) . . ?
C6 O14 Ti5 131.8(5) . . ?
Ti3 O16 Ti4 101.1(2) . 3_666 ?
C21 O16 Ti4 125.2(6) . 3_666 ?
C21 O16 Ti3 125.3(5) . . ?
C10 O18 Ti4 128.4(4) . 3_666 ?
Ti1 O20 H20 107.0(15) . . ?
C30 O20 Ti1 141.2(5) . . ?
C30 O20 H20 107.8(16) . . ?
C1 O22 Ti5 134.1(5) . . ?
C16 O24 Ti3 134.7(6) . . ?
C8 O25 Ti2 136.8(5) . . ?
Ti2 O13 Ti5 102.7(2) . . ?
C3 O13 Ti5 130.7(5) . . ?
C3 O13 Ti2 126.4(5) . . ?
Ti4 O7 H7 107.8(14) . . ?
C20 O7 Ti4 142.8(5) . . ?
C20 O7 H7 108.8(15) . . ?
C14 O15 Ti2 137.0(5) . . ?
Ti2 O2 Ti3 101.9(2) . . ?
C13 O2 Ti3 131.3(6) . . ?
C13 O2 Ti2 125.4(6) . . ?
C14 O17 Cu1 115.4(5) . . ?
C6 O9 Cu1 115.0(5) . . ?
C9 O19 Ti3 134.4(6) . . ?
C11 O5 Ti2 146.3(7) . . ?
C16 O21 Cu1 112.3(5) . . ?
O22 C1 C4 122.6(7) . . ?
O22 C1 C18 118.9(6) . . ?
C18 C1 C4 118.5(7) . . ?
C1 C4 C6 120.7(7) . . ?
C1 C4 C26 119.2(8) . . ?
C26 C4 C6 119.9(7) . . ?
O14 C6 C4 120.2(6) . . ?
O9 C6 O14 122.1(7) . . ?
O9 C6 C4 117.7(7) . . ?
O25 C8 C12 123.5(6) . . ?
O25 C8 C19 118.2(8) . . ?
C19 C8 C12 118.3(7) . . ?
O12 C10 O18 124.8(6) . . ?
O12 C10 C24 117.8(7) . . ?
O18 C10 C24 117.4(6) . . ?
C8 C12 C14 119.9(6) . . ?
C34 C12 C8 120.5(7) . . ?
C34 C12 C14 119.7(7) . . ?
O15 C14 O17 121.6(7) . . ?
O15 C14 C12 120.3(7) . . ?
O17 C14 C12 118.1(6) . . ?
O24 C16 C32 120.0(8) . . ?
O21 C16 O24 120.3(9) . . ?
O21 C16 C32 119.6(8) . . ?
C1 C18 H18 119.9 . . ?
C22 C18 C1 120.2(7) . . ?
C22 C18 H18 119.9 . . ?
Cu1 O11 H11 104.7 . . ?
C33 O11 Cu1 118.9(8) . . ?
C33 O11 H11 109.5 . . ?
O7 C20 H20A 109.5 . . ?
O7 C20 H20B 109.5 . . ?
O7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C22 H22 119.1 . . ?
C28 C22 C18 121.9(8) . . ?
C28 C22 H22 119.1 . . ?
C36 C24 C10 120.4(8) . . ?
C36 C24 C5 119.1(8) . . ?
C5 C24 C10 120.5(8) . . ?
C4 C26 H26 119.7 . . ?
C28 C26 C4 120.6(8) . . ?
C28 C26 H26 119.7 . . ?
C22 C28 C26 119.5(8) . . ?
C22 C28 H28 120.2 . . ?
C26 C28 H28 120.2 . . ?
O20 C30 H30A 109.5 . . ?
O20 C30 H30B 109.5 . . ?
O20 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C32 C16 121.7(8) . . ?
C17 C32 C16 120.1(11) . . ?
C17 C32 C9 118.2(11) . . ?
C12 C34 H34 119.9 . . ?
C7 C34 C12 120.3(9) . . ?
C7 C34 H34 119.9 . . ?
C24 C36 C15 121.1(10) . . ?
O3 C36 C24 123.2(9) . . ?
O3 C36 C15 115.7(11) . . ?
O19 C9 C32 122.5(8) . . ?
O19 C9 C23 117.9(10) . . ?
C23 C9 C32 119.6(9) . . ?
C8 C19 H19 119.9 . . ?
C25 C19 C8 120.2(9) . . ?
C25 C19 H19 119.9 . . ?
C24 C5 H5 121.2 . . ?
C29 C5 C24 117.6(11) . . ?
C29 C5 H5 121.2 . . ?
C38 O23 Cu1 134.7(11) . . ?
O16 C21 H21A 109.5 . . ?
O16 C21 H21B 109.5 . . ?
O16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C11 H11A 109.5 . . ?
O5 C11 H11B 109.5 . . ?
O5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C23 H23 119.6 . . ?
C31 C23 C9 120.8(13) . . ?
C31 C23 H23 119.6 . . ?
O13 C3 H3A 109.5 . . ?
O13 C3 H3B 109.5 . . ?
O13 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C36 O3 H3 109.5 . . ?
C19 C25 H25 119.1 . . ?
C19 C25 C7 121.9(9) . . ?
C7 C25 H25 119.1 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C27 H27 119.2 . . ?
C15 C27 H27 119.2 . . ?
C15 C27 C29 121.5(9) . . ?
C34 C7 C25 118.6(9) . . ?
C34 C7 H7A 120.7 . . ?
C25 C7 H7A 120.7 . . ?
C5 C29 H29 119.6 . . ?
C27 C29 C5 120.9(11) . . ?
C27 C29 H29 119.6 . . ?
C36 C15 H15 120.2 . . ?
C27 C15 C36 119.7(12) . . ?
C27 C15 H15 120.2 . . ?
C23 C31 H31 120.3 . . ?
C23 C31 C35 119.4(13) . . ?
C35 C31 H31 120.3 . . ?
O4 C2 H2A 109.5 . . ?
O4 C2 H2B 109.5 . . ?
O4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O11 C33 H33A 109.5 . . ?
O11 C33 H33B 109.5 . . ?
O11 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C17 H17 119.6 . . ?
C35 C17 C32 120.7(14) . . ?
C35 C17 H17 119.6 . . ?
C31 C35 H35 119.4 . . ?
C17 C35 C31 121.3(12) . . ?
C17 C35 H35 119.4 . . ?
O23 C38 H38A 109.2 . . ?
O23 C38 H38B 113.8 . . ?
O23 C38 H38C 105.3 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
O23A C38 H38D 111.2 . . ?
O23A C38 H38E 108.4 . . ?
O23A C38 H38F 108.8 . . ?
C38 O23A Cu1 143(3) . . ?

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
Cu1 O17 C14 O15 2.2(9) . . . . ?
Cu1 O17 C14 C12 -177.9(5) . . . . ?
Cu1 O9 C6 O14 3.9(9) . . . . ?
Cu1 O9 C6 C4 -178.6(5) . . . . ?
Cu1 O21 C16 O24 -7.3(11) . . . . ?
Cu1 O21 C16 C32 173.0(7) . . . . ?
Ti1 Ti4 O6 Ti1 5.2(7) 3_666 . . . ?
Ti1 Ti4 O7 C20 58.6(10) 3_666 . . . ?
Ti1 Ti5 O1 Ti4 -154.3(7) 3_666 . . . ?
Ti1 Ti5 O22 C1 143.5(6) 3_666 . . . ?
Ti1 O12 C10 O18 3.8(10) . . . . ?
Ti1 O12 C10 C24 -176.3(4) . . . . ?
Ti4 Ti1 O6 Ti4 -5.3(7) 3_666 . . . ?
Ti4 Ti1 O20 C30 -62.6(10) 3_666 . . . ?
Ti4 Ti3 O10 Ti1 150.5(7) 3_666 . . . ?
Ti4 O18 C10 O12 -8.7(10) 3_666 . . . ?
Ti4 O18 C10 C24 171.4(5) 3_666 . . . ?
Ti5 Ti1 O6 Ti4 -78.2(7) 3_666 . . . ?
Ti5 Ti1 O20 C30 68.1(10) 3_666 . . . ?
Ti5 Ti2 O5 C11 158.4(12) . . . . ?
Ti5 O14 C6 O9 -153.1(6) . . . . ?
Ti5 O14 C6 C4 29.5(10) . . . . ?
Ti5 O22 C1 C4 1.1(10) . . . . ?
Ti5 O22 C1 C18 180.0(5) . . . . ?
Ti3 Ti4 O6 Ti1 77.9(7) 3_666 . . . ?
Ti3 Ti4 O7 C20 -75.7(10) 3_666 . . . ?
Ti3 Ti2 O5 C11 -126.3(12) . . . . ?
Ti3 O24 C16 O21 162.9(7) . . . . ?
Ti3 O24 C16 C32 -17.5(12) . . . . ?
Ti3 O19 C9 C32 3.5(13) . . . . ?
Ti3 O19 C9 C23 -176.8(7) . . . . ?
Ti2 Ti5 O1 Ti1 -84.1(2) . . . 3_666 ?
Ti2 Ti5 O1 Ti4 121.7(5) . . . . ?
Ti2 Ti5 O22 C1 -76.3(6) . . . . ?
Ti2 Ti3 O10 Ti1 -123.2(5) . . . . ?
Ti2 Ti3 O10 Ti4 86.3(2) . . . 3_666 ?
Ti2 O25 C8 C12 -4.8(11) . . . . ?
Ti2 O25 C8 C19 172.9(6) . . . . ?
Ti2 O15 C14 O17 -168.1(6) . . . . ?
Ti2 O15 C14 C12 12.1(12) . . . . ?
O1 Ti1 O6 Ti4 -42.6(7) 3_666 . . . ?
O1 Ti1 O20 C30 11.7(16) 3_666 . . . ?
O1 Ti4 O6 Ti1 -35.5(7) . . . . ?
O1 Ti4 O7 C20 80.4(9) . . . . ?
O1 Ti5 O22 C1 102.2(6) . . . . ?
O4 Ti1 O6 Ti4 -117.4(7) . . . . ?
O4 Ti1 O20 C30 77.9(9) . . . . ?
O4 Ti5 O1 Ti1 4.4(2) 3_666 . . 3_666 ?
O4 Ti5 O1 Ti4 -149.9(6) 3_666 . . . ?
O4 Ti5 O22 C1 -176.8(6) 3_666 . . . ?
O6 Ti1 O20 C30 173.4(9) . . . . ?
O6 Ti4 O7 C20 179.0(9) . . . . ?
O8 Ti5 O1 Ti1 -88.2(2) . . . 3_666 ?
O8 Ti5 O1 Ti4 117.5(5) . . . . ?
O8 Ti5 O22 C1 -59.4(10) . . . . ?
O8 Ti3 O10 Ti1 -119.3(5) . . . . ?
O8 Ti3 O10 Ti4 90.2(2) . . . 3_666 ?
O8 Ti2 O5 C11 -163.9(12) . . . . ?
O10 Ti1 O6 Ti4 36.1(7) . . . . ?
O10 Ti1 O20 C30 -86.8(9) . . . . ?
O10 Ti4 O6 Ti1 42.5(7) 3_666 . . . ?
O10 Ti4 O7 C20 -19.3(17) 3_666 . . . ?
O12 Ti1 O20 C30 -2.5(9) . . . . ?
O12 C10 C24 C36 13.8(10) . . . . ?
O12 C10 C24 C5 -167.2(7) . . . . ?
O14 Ti5 O1 Ti1 -177.0(2) . . . 3_666 ?
O14 Ti5 O1 Ti4 28.8(5) . . . . ?
O14 Ti5 O22 C1 10.7(6) . . . . ?
O16 Ti4 O6 Ti1 117.1(7) 3_666 . . . ?
O16 Ti4 O7 C20 -84.4(9) 3_666 . . . ?
O16 Ti3 O10 Ti1 147.0(6) . . . . ?
O16 Ti3 O10 Ti4 -3.5(2) . . . 3_666 ?
O18 Ti4 O7 C20 -3.0(9) 3_666 . . . ?
O18 C10 C24 C36 -166.3(7) . . . . ?
O18 C10 C24 C5 12.7(10) . . . . ?
O20 Ti1 O6 Ti4 142.2(7) . . . . ?
O22 Ti5 O1 Ti1 97.7(2) . . . 3_666 ?
O22 Ti5 O1 Ti4 -56.5(6) . . . . ?
O22 C1 C4 C6 -6.1(10) . . . . ?
O22 C1 C4 C26 179.4(6) . . . . ?
O22 C1 C18 C22 178.0(7) . . . . ?
O24 Ti3 O10 Ti1 -27.0(6) . . . . ?
O24 Ti3 O10 Ti4 -177.5(2) . . . 3_666 ?
O24 C16 C32 C9 5.9(14) . . . . ?
O24 C16 C32 C17 -175.5(11) . . . . ?
O25 Ti2 O5 C11 12.3(12) . . . . ?
O25 C8 C12 C14 0.4(10) . . . . ?
O25 C8 C12 C34 -178.6(7) . . . . ?
O25 C8 C19 C25 179.9(9) . . . . ?
O13 Ti5 O22 C1 -85.0(6) . . . . ?
O13 Ti2 O5 C11 119.4(12) . . . . ?
O7 Ti4 O6 Ti1 -141.6(7) . . . . ?
O2 Ti2 O5 C11 -87.1(12) . . . . ?
O19 Ti3 O10 Ti1 58.3(6) . . . . ?
O19 Ti3 O10 Ti4 -92.1(3) . . . 3_666 ?
O19 C9 C23 C31 178.1(13) . . . . ?
O21 C16 C32 C9 -174.4(9) . . . . ?
O21 C16 C32 C17 4.1(16) . . . . ?
C1 C4 C6 O14 -8.5(10) . . . . ?
C1 C4 C6 O9 174.0(7) . . . . ?
C1 C4 C26 C28 2.8(12) . . . . ?
C1 C18 C22 C28 2.5(12) . . . . ?
C4 C1 C18 C22 -3.1(11) . . . . ?
C4 C26 C28 C22 -3.5(13) . . . . ?
C6 C4 C26 C28 -171.7(7) . . . . ?
C8 C12 C14 O15 -3.8(10) . . . . ?
C8 C12 C14 O17 176.4(7) . . . . ?
C8 C12 C34 C7 -0.3(13) . . . . ?
C8 C19 C25 C7 -2.6(19) . . . . ?
C10 C24 C36 O3 -1.1(15) . . . . ?
C10 C24 C36 C15 175.3(8) . . . . ?
C10 C24 C5 C29 -177.4(8) . . . . ?
C12 C8 C19 C25 -2.2(14) . . . . ?
C12 C34 C7 C25 -4.5(17) . . . . ?
C14 C12 C34 C7 -179.3(9) . . . . ?
C16 C32 C9 O19 0.6(14) . . . . ?
C16 C32 C9 C23 -179.1(10) . . . . ?
C16 C32 C17 C35 178.9(16) . . . . ?
C18 C1 C4 C6 175.0(6) . . . . ?
C18 C1 C4 C26 0.5(10) . . . . ?
C18 C22 C28 C26 0.9(13) . . . . ?
C24 C36 C15 C27 3.7(16) . . . . ?
C24 C5 C29 C27 0.3(17) . . . . ?
C26 C4 C6 O14 165.9(7) . . . . ?
C26 C4 C6 O9 -11.6(10) . . . . ?
C32 C9 C23 C31 -2.2(19) . . . . ?
C32 C17 C35 C31 2(3) . . . . ?
C34 C12 C14 O15 175.2(7) . . . . ?
C34 C12 C14 O17 -4.6(10) . . . . ?
C36 C24 C5 C29 1.6(13) . . . . ?
C9 C32 C17 C35 -3(2) . . . . ?
C9 C23 C31 C35 2(3) . . . . ?
C19 C8 C12 C14 -177.3(7) . . . . ?
C19 C8 C12 C34 3.7(11) . . . . ?
C19 C25 C7 C34 6(2) . . . . ?
C5 C24 C36 O3 180.0(11) . . . . ?
C5 C24 C36 C15 -3.6(13) . . . . ?
C23 C31 C35 C17 -2(3) . . . . ?
O3 C36 C15 C27 -179.6(12) . . . . ?
C29 C27 C15 C36 -1.7(19) . . . . ?
C15 C27 C29 C5 0(2) . . . . ?
C17 C32 C9 O19 -177.9(11) . . . . ?
C17 C32 C9 C23 2.4(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 277.2 68.1 ?
2 0.000 0.500 0.000 277.2 68.1 ?
3 0.187 0.578 0.751 10.0 1.6 ?
4 0.187 0.922 0.251 10.0 1.6 ?
5 0.813 0.078 0.749 10.0 1.6 ?
6 0.813 0.422 0.249 10.0 1.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_18-27_a
_database_code_depnum_ccdc_archive 'CCDC 2277142'
loop_
_audit_author_name
_audit_author_address
Meng
;zhejiang normal university
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H43 Cu O24 Ti5, C H3 O'
_chemical_formula_sum            'C37 H46 Cu O25 Ti5'
_chemical_formula_weight         1193.78
_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 0.0181 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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.4289(8)
_cell_length_b                   15.1203(9)
_cell_length_c                   23.7368(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.976(2)
_cell_angle_gamma                90
_cell_volume                     4714.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9342
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.51
_cell_measurement_theta_min      4.57
_shelx_estimated_absorpt_T_max   0.562
_shelx_estimated_absorpt_T_min   0.375
_exptl_absorpt_coefficient_mu    8.138
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39028
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.500
_diffrn_reflns_theta_min         4.566
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8271
_reflns_number_total             8617
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         8617
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.063
_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)+(0.0518P)²+4.4413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O16-H16
 0.87 with sigma of 0.01
 O23-H23
 0.87 with sigma of 0.01
 C2-H16
 1.895027 with sigma of 0.02
 Ti1-H16
 2.243348 with sigma of 0.02
 C35-H23
 1.905415 with sigma of 0.02
 Cu1-H23
 2.598997 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C11(H11A), C13(H13), C17(H17), C21(H21), C23(H23A), C24(H24),
 C25(H25), C27(H27), C29(H29), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C9(H9A,H9B,H9C)
3.c Idealised tetrahedral OH refined as rotating group:
 O11(H11)
;
_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
Cu1 Cu 0.42716(3) 0.40589(2) 0.52021(2) 0.02754(10) Uani 1 1 d D . . . .
Ti1 Ti 0.65933(3) 0.06604(3) 0.50021(2) 0.01847(10) Uani 1 1 d D . . . .
Ti2 Ti 0.22249(3) 0.22213(3) 0.38149(2) 0.02161(11) Uani 1 1 d . . . . .
Ti3 Ti 0.49814(3) 0.02490(3) 0.59726(2) 0.01888(10) Uani 1 1 d . . . . .
Ti4 Ti 0.28110(3) 0.13004(3) 0.50117(2) 0.01954(10) Uani 1 1 d . . . . .
Ti5 Ti 0.45153(3) 0.17422(3) 0.39939(2) 0.01951(10) Uani 1 1 d . . . . .
O1 O 0.38758(11) 0.05754(10) 0.53472(7) 0.0196(3) Uani 1 1 d . . . . .
O2 O 0.20344(13) 0.12842(11) 0.55978(7) 0.0261(4) Uani 1 1 d . . . . .
O4 O 0.22094(11) 0.01573(10) 0.47144(7) 0.0211(3) Uani 1 1 d . . . . .
O5 O 0.17165(13) 0.12982(11) 0.33820(7) 0.0286(4) Uani 1 1 d . . . . .
O6 O 0.53492(12) 0.09542(10) 0.44615(6) 0.0195(3) Uani 1 1 d . . . . .
O7 O 0.62161(12) 0.01016(11) 0.35863(7) 0.0233(3) Uani 1 1 d . . . . .
O8 O 0.33333(12) 0.15844(10) 0.43338(7) 0.0205(3) Uani 1 1 d . . . . .
O9 O 0.31340(13) 0.46336(11) 0.46848(8) 0.0309(4) Uani 1 1 d . . . . .
O10 O 0.42512(12) 0.06825(10) 0.34939(7) 0.0223(3) Uani 1 1 d . . . . .
O11 O 0.66741(17) -0.00351(16) 0.25856(9) 0.0458(5) Uani 1 1 d . . . . .
H11 H 0.631669 -0.010138 0.283404 0.069 Uiso 1 1 calc R U . . .
O12 O 0.28293(13) 0.33158(11) 0.43027(7) 0.0274(4) Uani 1 1 d . . . . .
O13 O 0.51351(13) 0.11755(11) 0.64572(7) 0.0256(4) Uani 1 1 d . . . . .
O14 O 0.49419(12) 0.27911(10) 0.44943(7) 0.0241(3) Uani 1 1 d . . . . .
O15 O 0.16164(12) 0.19439(11) 0.44938(7) 0.0244(3) Uani 1 1 d . . . . .
O16 O 0.72363(13) 0.17028(11) 0.52149(7) 0.0267(4) Uani 1 1 d D . . . .
H16 H 0.6839(17) 0.1975(12) 0.5404(12) 0.040 Uiso 1 1 d D U . . .
O17 O 0.12738(12) 0.30659(11) 0.34577(7) 0.0271(4) Uani 1 1 d . . . . .
O18 O 0.60279(12) 0.05102(10) 0.56259(7) 0.0220(3) Uani 1 1 d . . . . .
O19 O 0.52178(14) 0.42090(11) 0.46718(8) 0.0316(4) Uani 1 1 d . . . . .
O20 O 0.54372(13) 0.21773(11) 0.35554(7) 0.0255(3) Uani 1 1 d . . . . .
O21 O 0.33758(16) 0.37484(12) 0.57358(8) 0.0358(4) Uani 1 1 d . . . . .
O22 O 0.33999(13) 0.23999(11) 0.53892(7) 0.0250(3) Uani 1 1 d . . . . .
O23 O 0.5424(2) 0.38101(17) 0.58332(10) 0.0592(7) Uani 1 1 d D . . . .
H23 H 0.581(3) 0.3339(18) 0.5890(11) 0.089 Uiso 1 1 d D U . . .
O24 O 0.72999(12) 0.07880(11) 0.42919(7) 0.0240(3) Uani 1 1 d . . . . .
O25 O 0.33967(12) 0.24181(11) 0.34438(7) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.25824(18) 0.41135(16) 0.43407(10) 0.0251(5) Uani 1 1 d . . . . .
C2 C 0.7891(3) 0.2333(2) 0.50480(15) 0.0523(9) Uani 1 1 d D . . . .
H2A H 0.785433 0.228811 0.463227 0.078 Uiso 1 1 calc R U . . .
H2B H 0.859077 0.222101 0.525408 0.078 Uiso 1 1 calc R U . . .
H2C H 0.768328 0.292705 0.514128 0.078 Uiso 1 1 calc R U . . .
C3 C 0.1739(2) 0.28945(19) 0.69596(12) 0.0378(6) Uani 1 1 d . . . . .
H3 H 0.167677 0.325231 0.727949 0.045 Uiso 1 1 calc R U . . .
C4 C 0.70385(17) 0.05255(15) 0.37823(10) 0.0224(5) Uani 1 1 d . . . . .
C5 C 0.3509(2) 0.31747(18) 0.31014(12) 0.0339(6) Uani 1 1 d . . . . .
H5A H 0.382168 0.365758 0.335231 0.051 Uiso 1 1 calc R U . . .
H5B H 0.283854 0.336158 0.288625 0.051 Uiso 1 1 calc R U . . .
H5C H 0.394353 0.302359 0.283098 0.051 Uiso 1 1 calc R U . . .
C6 C 0.19456(18) 0.18210(16) 0.60297(10) 0.0256(5) Uani 1 1 d . . . . .
C7 C 0.9012(2) 0.1173(2) 0.26518(14) 0.0446(7) Uani 1 1 d . . . . .
H7 H 0.945031 0.132832 0.240076 0.054 Uiso 1 1 calc R U . . .
C8 C 0.60841(19) 0.28539(16) 0.36056(11) 0.0268(5) Uani 1 1 d . . . . .
C10 C 0.77219(18) 0.07251(16) 0.33808(11) 0.0248(5) Uani 1 1 d . . . . .
C11 C 0.0386(2) 0.56241(19) 0.37435(14) 0.0404(7) Uani 1 1 d . . . . .
H11A H 0.016188 0.620359 0.380972 0.049 Uiso 1 1 calc R U . . .
C12 C 0.10244(18) 0.39039(17) 0.35577(11) 0.0265(5) Uani 1 1 d . . . . .
C13 C 0.6835(2) 0.41962(19) 0.40694(16) 0.0431(7) Uani 1 1 d . . . . .
H13 H 0.685365 0.464619 0.435070 0.052 Uiso 1 1 calc R U . . .
C14 C 0.30953(19) 0.29570(16) 0.57235(10) 0.0269(5) Uani 1 1 d . . . . .
C15 C 0.4767(2) 0.1648(2) 0.68772(13) 0.0442(7) Uani 1 1 d . . . . .
H15A H 0.514358 0.147336 0.726009 0.066 Uiso 1 1 calc R U . . .
H15B H 0.404204 0.151788 0.684424 0.066 Uiso 1 1 calc R U . . .
H15C H 0.485678 0.228267 0.682197 0.066 Uiso 1 1 calc R U . . .
C16 C 0.11588(18) -0.00798(18) 0.46426(12) 0.0312(6) Uani 1 1 d . . . . .
H16A H 0.103869 -0.064373 0.443611 0.047 Uiso 1 1 calc R U . . .
H16B H 0.073563 0.038088 0.442121 0.047 Uiso 1 1 calc R U . . .
H16C H 0.098261 -0.013903 0.502132 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7531(3) 0.4209(2) 0.37158(18) 0.0543(9) Uani 1 1 d . . . . .
H17 H 0.803866 0.465566 0.376018 0.065 Uiso 1 1 calc R U . . .
C18 C 0.53829(18) 0.35142(16) 0.44104(11) 0.0257(5) Uani 1 1 d . . . . .
C19 C 0.0805(2) 0.24132(19) 0.46643(12) 0.0345(6) Uani 1 1 d . . . . .
H19A H 0.045786 0.202184 0.489056 0.052 Uiso 1 1 calc R U . . .
H19B H 0.032030 0.261439 0.432099 0.052 Uiso 1 1 calc R U . . .
H19C H 0.108068 0.292564 0.489826 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7500(2) 0.04443(17) 0.28091(11) 0.0292(5) Uani 1 1 d . . . . .
C21 C 0.6775(2) 0.28927(18) 0.32387(13) 0.0350(6) Uani 1 1 d . . . . .
H21 H 0.675570 0.245442 0.294989 0.042 Uiso 1 1 calc R U . . .
C22 C 0.24274(19) 0.26530(16) 0.61086(11) 0.0273(5) Uani 1 1 d . . . . .
C23 C 0.8157(2) 0.0662(2) 0.24458(13) 0.0401(7) Uani 1 1 d . . . . .
H23A H 0.801833 0.046085 0.205825 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0116(2) 0.42414(18) 0.32290(12) 0.0325(6) Uani 1 1 d . . . . .
H24 H -0.028790 0.388668 0.293827 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1291(2) 0.53054(18) 0.40607(12) 0.0348(6) Uani 1 1 d . . . . .
H25 H 0.169836 0.567434 0.434115 0.042 Uiso 1 1 calc R U . . .
C26 C 0.61016(19) 0.35263(16) 0.40177(12) 0.0295(5) Uani 1 1 d . . . . .
C27 C -0.0195(2) 0.5089(2) 0.33265(13) 0.0382(6) Uani 1 1 d . . . . .
H27 H -0.081608 0.530825 0.310409 0.046 Uiso 1 1 calc R U . . .
C28 C 0.16202(19) 0.44462(17) 0.39761(11) 0.0279(5) Uani 1 1 d . . . . .
C29 C 0.8601(2) 0.12289(19) 0.35760(12) 0.0334(6) Uani 1 1 d . . . . .
H29 H 0.876233 0.141654 0.396631 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4086(2) 0.06830(18) 0.28825(11) 0.0331(6) Uani 1 1 d . . . . .
H30A H 0.353290 0.109334 0.272567 0.050 Uiso 1 1 calc R U . . .
H30B H 0.390135 0.008575 0.273714 0.050 Uiso 1 1 calc R U . . .
H30C H 0.470975 0.087012 0.276318 0.050 Uiso 1 1 calc R U . . .
C31 C 0.9235(2) 0.1457(2) 0.32127(14) 0.0435(7) Uani 1 1 d . . . . .
H31 H 0.982177 0.180789 0.334907 0.052 Uiso 1 1 calc R U . . .
C32 C 0.1355(2) 0.15454(18) 0.64178(11) 0.0316(5) Uani 1 1 d . . . . .
H32 H 0.101764 0.098986 0.636536 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7483(3) 0.3564(2) 0.32945(16) 0.0499(8) Uani 1 1 d . . . . .
H33 H 0.794553 0.358543 0.304124 0.060 Uiso 1 1 calc R U . . .
C34 C 0.1717(2) 0.03797(18) 0.32892(12) 0.0363(6) Uani 1 1 d . . . . .
H34A H 0.187058 0.025983 0.291058 0.054 Uiso 1 1 calc R U . . .
H34B H 0.104534 0.013772 0.330350 0.054 Uiso 1 1 calc R U . . .
H34C H 0.223403 0.010151 0.358879 0.054 Uiso 1 1 calc R U . . .
C35 C 0.5575(3) 0.4284(2) 0.63588(15) 0.0574(9) Uani 1 1 d D . . . .
H35A H 0.610853 0.472889 0.636644 0.086 Uiso 1 1 calc R U . . .
H35B H 0.578059 0.387397 0.668155 0.086 Uiso 1 1 calc R U . . .
H35C H 0.493918 0.457842 0.639213 0.086 Uiso 1 1 calc R U . . .
C36 C 0.2306(2) 0.31831(18) 0.65738(11) 0.0334(6) Uani 1 1 d . . . . .
H36 H 0.261979 0.374891 0.662403 0.040 Uiso 1 1 calc R U . . .
C37 C 0.1258(2) 0.2077(2) 0.68776(12) 0.0386(6) Uani 1 1 d . . . . .
H37 H 0.085791 0.188136 0.714004 0.046 Uiso 1 1 calc R U . . .
O3 O 0.6704(4) 0.2570(3) 0.61085(18) 0.142(2) Uani 1 1 d . . . . .
C9 C 0.7367(4) 0.2255(3) 0.6582(2) 0.0766(12) Uani 1 1 d . . . . .
H9A H 0.803382 0.215642 0.648595 0.115 Uiso 1 1 calc R U . . .
H9B H 0.710859 0.169536 0.670306 0.115 Uiso 1 1 calc R U . . .
H9C H 0.743361 0.268628 0.689536 0.115 Uiso 1 1 calc R U . . .


_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
Cu1 O9 1.9541(18) . ?
Cu1 O19 1.9785(19) . ?
Cu1 O21 1.976(2) . ?
Cu1 O23 1.954(2) . ?
Ti1 Ti3 3.1119(6) 3_656 ?
Ti1 Ti4 3.0728(6) 3_656 ?
Ti1 O1 2.0877(15) 3_656 ?
Ti1 O4 2.0292(16) 3_656 ?
Ti1 O6 1.9352(16) . ?
Ti1 O16 1.8178(17) . ?
Ti1 H16 2.200(15) . ?
Ti1 O18 1.8131(16) . ?
Ti1 O24 2.1079(17) . ?
Ti2 Ti4 3.1147(6) . ?
Ti2 Ti5 3.1020(6) . ?
Ti2 O5 1.7830(17) . ?
Ti2 O8 1.9747(16) . ?
Ti2 O12 2.0852(17) . ?
Ti2 O15 1.9969(17) . ?
Ti2 O17 1.8792(17) . ?
Ti2 O25 1.9788(17) . ?
Ti3 Ti5 3.0831(6) 3_656 ?
Ti3 O1 1.9331(16) . ?
Ti3 O6 2.0926(16) 3_656 ?
Ti3 O7 2.1593(16) 3_656 ?
Ti3 O10 2.0269(16) 3_656 ?
Ti3 O13 1.7972(16) . ?
Ti3 O18 1.8133(16) . ?
Ti4 O1 1.8461(16) . ?
Ti4 O2 1.9041(17) . ?
Ti4 O4 1.9753(16) . ?
Ti4 O8 1.9324(16) . ?
Ti4 O15 2.0525(16) . ?
Ti4 O22 1.9743(16) . ?
Ti5 O6 1.8412(15) . ?
Ti5 O8 1.9387(16) . ?
Ti5 O10 1.9817(16) . ?
Ti5 O14 1.9930(16) . ?
Ti5 O20 1.8931(17) . ?
Ti5 O25 2.0474(16) . ?
O2 C6 1.332(3) . ?
O4 C16 1.431(3) . ?
O5 C34 1.406(3) . ?
O7 C4 1.278(3) . ?
O9 C1 1.258(3) . ?
O10 C30 1.422(3) . ?
O11 H11 0.8400 . ?
O11 C20 1.339(3) . ?
O12 C1 1.259(3) . ?
O13 C15 1.397(3) . ?
O14 C18 1.279(3) . ?
O15 C19 1.427(3) . ?
O16 H16 0.869(9) . ?
O16 C2 1.407(3) . ?
O17 C12 1.344(3) . ?
O19 C18 1.263(3) . ?
O20 C8 1.331(3) . ?
O21 C14 1.253(3) . ?
O22 C14 1.281(3) . ?
O23 H23 0.877(9) . ?
O23 C35 1.417(4) . ?
O24 C4 1.252(3) . ?
O25 C5 1.429(3) . ?
C1 C28 1.486(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C36 1.378(4) . ?
C3 C37 1.390(4) . ?
C4 C10 1.485(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C22 1.409(4) . ?
C6 C32 1.398(4) . ?
C7 H7 0.9500 . ?
C7 C23 1.386(4) . ?
C7 C31 1.372(5) . ?
C8 C21 1.399(4) . ?
C8 C26 1.408(4) . ?
C10 C20 1.394(4) . ?
C10 C29 1.401(4) . ?
C11 H11A 0.9500 . ?
C11 C25 1.377(4) . ?
C11 C27 1.387(4) . ?
C12 C24 1.401(4) . ?
C12 C28 1.403(4) . ?
C13 H13 0.9500 . ?
C13 C17 1.380(5) . ?
C13 C26 1.400(4) . ?
C14 C22 1.480(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C33 1.389(5) . ?
C18 C26 1.474(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.395(4) . ?
C21 H21 0.9500 . ?
C21 C33 1.378(4) . ?
C22 C36 1.401(4) . ?
C23 H23A 0.9500 . ?
C24 H24 0.9500 . ?
C24 C27 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C28 1.400(4) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C29 C31 1.375(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C37 1.383(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
O3 C9 1.366(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
O9 Cu1 O19 94.05(8) . . ?
O9 Cu1 O21 90.46(8) . . ?
O9 Cu1 O23 163.52(9) . . ?
O21 Cu1 O19 172.71(8) . . ?
O23 Cu1 O19 89.92(11) . . ?
O23 Cu1 O21 87.35(11) . . ?
Ti3 Ti1 H16 137.6(8) 3_656 . ?
Ti4 Ti1 Ti3 72.784(14) 3_656 3_656 ?
Ti4 Ti1 H16 149.4(8) 3_656 . ?
O1 Ti1 Ti3 37.52(4) 3_656 3_656 ?
O1 Ti1 Ti4 35.91(4) 3_656 3_656 ?
O1 Ti1 H16 170.6(4) 3_656 . ?
O1 Ti1 O24 85.02(6) 3_656 . ?
O4 Ti1 Ti3 110.29(5) 3_656 3_656 ?
O4 Ti1 Ti4 39.24(4) 3_656 3_656 ?
O4 Ti1 O1 74.90(6) 3_656 3_656 ?
O4 Ti1 H16 111.7(7) 3_656 . ?
O4 Ti1 O24 82.17(6) 3_656 . ?
O6 Ti1 Ti3 41.29(5) . 3_656 ?
O6 Ti1 Ti4 113.91(5) . 3_656 ?
O6 Ti1 O1 78.13(6) . 3_656 ?
O6 Ti1 O4 151.09(7) . 3_656 ?
O6 Ti1 H16 96.4(8) . . ?
O6 Ti1 O24 85.34(6) . . ?
O16 Ti1 Ti3 143.13(6) . 3_656 ?
O16 Ti1 Ti4 136.88(6) . 3_656 ?
O16 Ti1 O1 166.71(7) . 3_656 ?
O16 Ti1 O4 97.94(7) . 3_656 ?
O16 Ti1 O6 106.27(7) . . ?
O16 Ti1 H16 22.5(3) . . ?
O16 Ti1 O24 82.88(7) . . ?
O18 Ti1 Ti3 102.52(5) . 3_656 ?
O18 Ti1 Ti4 92.40(5) . 3_656 ?
O18 Ti1 O1 93.97(7) . 3_656 ?
O18 Ti1 O4 95.17(7) . 3_656 ?
O18 Ti1 O6 96.90(7) . . ?
O18 Ti1 O16 97.87(8) . . ?
O18 Ti1 H16 79.0(5) . . ?
O18 Ti1 O24 177.32(7) . . ?
O24 Ti1 Ti3 78.18(5) . 3_656 ?
O24 Ti1 Ti4 85.32(5) . 3_656 ?
O24 Ti1 H16 102.2(5) . . ?
Ti5 Ti2 Ti4 73.439(14) . . ?
O5 Ti2 Ti4 99.77(6) . . ?
O5 Ti2 Ti5 98.41(6) . . ?
O5 Ti2 O8 97.27(7) . . ?
O5 Ti2 O12 178.54(8) . . ?
O5 Ti2 O15 97.39(8) . . ?
O5 Ti2 O17 97.40(8) . . ?
O5 Ti2 O25 96.08(8) . . ?
O8 Ti2 Ti4 36.67(5) . . ?
O8 Ti2 Ti5 37.16(5) . . ?
O8 Ti2 O12 83.37(6) . . ?
O8 Ti2 O15 77.05(6) . . ?
O8 Ti2 O25 77.58(7) . . ?
O12 Ti2 Ti4 81.53(5) . . ?
O12 Ti2 Ti5 81.30(5) . . ?
O15 Ti2 Ti4 40.38(5) . . ?
O15 Ti2 Ti5 113.61(5) . . ?
O15 Ti2 O12 84.02(7) . . ?
O17 Ti2 Ti4 137.28(6) . . ?
O17 Ti2 Ti5 141.47(6) . . ?
O17 Ti2 O8 165.15(7) . . ?
O17 Ti2 O12 82.01(7) . . ?
O17 Ti2 O15 98.81(7) . . ?
O17 Ti2 O25 103.05(7) . . ?
O25 Ti2 Ti4 113.55(5) . . ?
O25 Ti2 Ti5 40.42(5) . . ?
O25 Ti2 O12 82.76(7) . . ?
O25 Ti2 O15 152.53(7) . . ?
Ti5 Ti3 Ti1 72.497(13) 3_656 3_656 ?
O1 Ti3 Ti1 41.13(5) . 3_656 ?
O1 Ti3 Ti5 113.48(5) . 3_656 ?
O1 Ti3 O6 78.06(6) . 3_656 ?
O1 Ti3 O7 84.52(6) . 3_656 ?
O1 Ti3 O10 150.13(7) . 3_656 ?
O6 Ti3 Ti1 37.61(4) 3_656 3_656 ?
O6 Ti3 Ti5 35.58(4) 3_656 3_656 ?
O6 Ti3 O7 85.53(6) 3_656 3_656 ?
O7 Ti3 Ti1 78.03(4) 3_656 3_656 ?
O7 Ti3 Ti5 85.93(5) 3_656 3_656 ?
O10 Ti3 Ti1 109.66(5) 3_656 3_656 ?
O10 Ti3 Ti5 39.19(4) 3_656 3_656 ?
O10 Ti3 O6 74.45(6) 3_656 3_656 ?
O10 Ti3 O7 81.93(7) 3_656 3_656 ?
O13 Ti3 Ti1 142.21(6) . 3_656 ?
O13 Ti3 Ti5 138.53(6) . 3_656 ?
O13 Ti3 O1 105.09(7) . . ?
O13 Ti3 O6 167.78(7) . 3_656 ?
O13 Ti3 O7 83.06(7) . 3_656 ?
O13 Ti3 O10 99.54(7) . 3_656 ?
O13 Ti3 O18 97.11(8) . . ?
O18 Ti3 Ti1 103.29(5) . 3_656 ?
O18 Ti3 Ti5 92.18(5) . 3_656 ?
O18 Ti3 O1 98.04(7) . . ?
O18 Ti3 O6 94.08(7) . 3_656 ?
O18 Ti3 O7 177.27(7) . 3_656 ?
O18 Ti3 O10 95.36(7) . 3_656 ?
Ti1 Ti4 Ti2 116.020(16) 3_656 . ?
O1 Ti4 Ti1 41.54(5) . 3_656 ?
O1 Ti4 Ti2 133.27(5) . . ?
O1 Ti4 O2 99.78(7) . . ?
O1 Ti4 O4 81.79(7) . . ?
O1 Ti4 O8 96.23(7) . . ?
O1 Ti4 O15 168.23(7) . . ?
O1 Ti4 O22 95.90(7) . . ?
O2 Ti4 Ti1 100.29(5) . 3_656 ?
O2 Ti4 Ti2 126.80(5) . . ?
O2 Ti4 O4 90.25(7) . . ?
O2 Ti4 O8 163.68(7) . . ?
O2 Ti4 O15 88.00(7) . . ?
O2 Ti4 O22 84.71(7) . . ?
O4 Ti4 Ti1 40.53(5) . 3_656 ?
O4 Ti4 Ti2 93.33(5) . . ?
O4 Ti4 O15 89.42(7) . . ?
O8 Ti4 Ti1 93.74(5) . 3_656 ?
O8 Ti4 Ti2 37.61(5) . . ?
O8 Ti4 O4 95.11(7) . . ?
O8 Ti4 O15 76.68(7) . . ?
O8 Ti4 O22 90.60(7) . . ?
O15 Ti4 Ti1 128.60(5) . 3_656 ?
O15 Ti4 Ti2 39.07(5) . . ?
O22 Ti4 Ti1 137.45(5) . 3_656 ?
O22 Ti4 Ti2 92.24(5) . . ?
O22 Ti4 O4 174.04(7) . . ?
O22 Ti4 O15 93.58(7) . . ?
Ti3 Ti5 Ti2 115.939(16) 3_656 . ?
O6 Ti5 Ti2 134.06(5) . . ?
O6 Ti5 Ti3 41.40(5) . 3_656 ?
O6 Ti5 O8 96.75(7) . . ?
O6 Ti5 O10 81.30(7) . . ?
O6 Ti5 O14 95.28(7) . . ?
O6 Ti5 O20 99.85(7) . . ?
O6 Ti5 O25 168.96(7) . . ?
O8 Ti5 Ti2 37.97(5) . . ?
O8 Ti5 Ti3 93.61(5) . 3_656 ?
O8 Ti5 O10 95.13(7) . . ?
O8 Ti5 O14 90.51(7) . . ?
O8 Ti5 O25 76.77(7) . . ?
O10 Ti5 Ti2 93.30(5) . . ?
O10 Ti5 Ti3 40.26(5) . 3_656 ?
O10 Ti5 O14 173.70(7) . . ?
O10 Ti5 O25 90.30(7) . . ?
O14 Ti5 Ti2 92.87(5) . . ?
O14 Ti5 Ti3 136.66(5) . 3_656 ?
O14 Ti5 O25 93.73(7) . . ?
O20 Ti5 Ti2 125.91(5) . . ?
O20 Ti5 Ti3 100.87(5) . 3_656 ?
O20 Ti5 O8 163.12(7) . . ?
O20 Ti5 O10 90.45(7) . . ?
O20 Ti5 O14 84.91(7) . . ?
O20 Ti5 O25 87.30(7) . . ?
O25 Ti5 Ti2 38.80(5) . . ?
O25 Ti5 Ti3 129.18(5) . 3_656 ?
Ti3 O1 Ti1 101.35(7) . 3_656 ?
Ti4 O1 Ti1 102.55(7) . 3_656 ?
Ti4 O1 Ti3 152.32(9) . . ?
C6 O2 Ti4 134.78(16) . . ?
Ti4 O4 Ti1 100.22(7) . 3_656 ?
C16 O4 Ti1 125.49(14) . 3_656 ?
C16 O4 Ti4 125.57(15) . . ?
C34 O5 Ti2 148.32(17) . . ?
Ti1 O6 Ti3 101.11(7) . 3_656 ?
Ti5 O6 Ti1 151.85(9) . . ?
Ti5 O6 Ti3 103.02(7) . 3_656 ?
C4 O7 Ti3 128.37(15) . 3_656 ?
Ti4 O8 Ti2 105.72(7) . . ?
Ti4 O8 Ti5 147.55(9) . . ?
Ti5 O8 Ti2 104.87(7) . . ?
C1 O9 Cu1 114.09(16) . . ?
Ti5 O10 Ti3 100.55(7) . 3_656 ?
C30 O10 Ti3 126.12(15) . 3_656 ?
C30 O10 Ti5 125.56(15) . . ?
C20 O11 H11 109.5 . . ?
C1 O12 Ti2 136.23(16) . . ?
C15 O13 Ti3 147.59(18) . . ?
C18 O14 Ti5 132.28(16) . . ?
Ti2 O15 Ti4 100.55(7) . . ?
C19 O15 Ti2 126.05(16) . . ?
C19 O15 Ti4 127.85(15) . . ?
Ti1 O16 H16 104.3(12) . . ?
C2 O16 Ti1 142.8(2) . . ?
C2 O16 H16 108.1(12) . . ?
C12 O17 Ti2 137.04(16) . . ?
Ti1 O18 Ti3 153.28(9) . . ?
C18 O19 Cu1 114.74(16) . . ?
C8 O20 Ti5 134.97(16) . . ?
C14 O21 Cu1 115.60(17) . . ?
C14 O22 Ti4 133.27(16) . . ?
Cu1 O23 H23 128.7(15) . . ?
C35 O23 Cu1 121.5(2) . . ?
C35 O23 H23 107.7(14) . . ?
C4 O24 Ti1 131.39(15) . . ?
Ti2 O25 Ti5 100.78(7) . . ?
C5 O25 Ti2 124.12(15) . . ?
C5 O25 Ti5 127.75(15) . . ?
O9 C1 O12 121.1(2) . . ?
O9 C1 C28 119.4(2) . . ?
O12 C1 C28 119.5(2) . . ?
O16 C2 H2A 109.5 . . ?
O16 C2 H2B 109.5 . . ?
O16 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C36 C3 H3 120.2 . . ?
C36 C3 C37 119.6(3) . . ?
C37 C3 H3 120.2 . . ?
O7 C4 C10 118.1(2) . . ?
O24 C4 O7 123.9(2) . . ?
O24 C4 C10 118.0(2) . . ?
O25 C5 H5A 109.5 . . ?
O25 C5 H5B 109.5 . . ?
O25 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 C22 122.3(2) . . ?
O2 C6 C32 118.6(2) . . ?
C32 C6 C22 119.1(2) . . ?
C23 C7 H7 119.5 . . ?
C31 C7 H7 119.5 . . ?
C31 C7 C23 121.0(3) . . ?
O20 C8 C21 118.7(2) . . ?
O20 C8 C26 122.3(2) . . ?
C21 C8 C26 119.0(2) . . ?
C20 C10 C4 121.8(2) . . ?
C20 C10 C29 118.9(2) . . ?
C29 C10 C4 119.3(2) . . ?
C25 C11 H11A 120.4 . . ?
C25 C11 C27 119.2(3) . . ?
C27 C11 H11A 120.4 . . ?
O17 C12 C24 117.7(2) . . ?
O17 C12 C28 123.3(2) . . ?
C24 C12 C28 119.0(2) . . ?
C17 C13 H13 119.7 . . ?
C17 C13 C26 120.6(3) . . ?
C26 C13 H13 119.7 . . ?
O21 C14 O22 120.6(2) . . ?
O21 C14 C22 120.0(2) . . ?
O22 C14 C22 119.4(2) . . ?
O13 C15 H15A 109.5 . . ?
O13 C15 H15B 109.5 . . ?
O13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17 120.2 . . ?
C13 C17 C33 119.5(3) . . ?
C33 C17 H17 120.2 . . ?
O14 C18 C26 119.6(2) . . ?
O19 C18 O14 120.0(2) . . ?
O19 C18 C26 120.3(2) . . ?
O15 C19 H19A 109.5 . . ?
O15 C19 H19B 109.5 . . ?
O15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O11 C20 C10 122.9(2) . . ?
O11 C20 C23 117.4(2) . . ?
C10 C20 C23 119.7(2) . . ?
C8 C21 H21 119.8 . . ?
C33 C21 C8 120.3(3) . . ?
C33 C21 H21 119.8 . . ?
C6 C22 C14 121.0(2) . . ?
C36 C22 C6 119.4(2) . . ?
C36 C22 C14 119.6(2) . . ?
C7 C23 C20 119.8(3) . . ?
C7 C23 H23A 120.1 . . ?
C20 C23 H23A 120.1 . . ?
C12 C24 H24 119.9 . . ?
C27 C24 C12 120.2(3) . . ?
C27 C24 H24 119.9 . . ?
C11 C25 H25 119.5 . . ?
C11 C25 C28 121.0(3) . . ?
C28 C25 H25 119.5 . . ?
C8 C26 C18 120.8(2) . . ?
C13 C26 C8 119.6(2) . . ?
C13 C26 C18 119.6(2) . . ?
C11 C27 H27 119.5 . . ?
C24 C27 C11 121.1(3) . . ?
C24 C27 H27 119.5 . . ?
C12 C28 C1 120.9(2) . . ?
C25 C28 C1 119.5(2) . . ?
C25 C28 C12 119.5(2) . . ?
C10 C29 H29 119.4 . . ?
C31 C29 C10 121.2(3) . . ?
C31 C29 H29 119.4 . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C31 C29 119.5(3) . . ?
C7 C31 H31 120.3 . . ?
C29 C31 H31 120.3 . . ?
C6 C32 H32 119.8 . . ?
C37 C32 C6 120.4(3) . . ?
C37 C32 H32 119.8 . . ?
C17 C33 H33 119.5 . . ?
C21 C33 C17 120.9(3) . . ?
C21 C33 H33 119.5 . . ?
O5 C34 H34A 109.5 . . ?
O5 C34 H34B 109.5 . . ?
O5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O23 C35 H35A 109.5 . . ?
O23 C35 H35B 109.5 . . ?
O23 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C3 C36 C22 120.9(3) . . ?
C3 C36 H36 119.6 . . ?
C22 C36 H36 119.6 . . ?
C3 C37 H37 119.7 . . ?
C32 C37 C3 120.7(3) . . ?
C32 C37 H37 119.7 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
Cu1 O9 C1 O12 -7.3(3) . . . . ?
Cu1 O9 C1 C28 172.30(17) . . . . ?
Cu1 O19 C18 O14 0.8(3) . . . . ?
Cu1 O19 C18 C26 -177.83(18) . . . . ?
Cu1 O21 C14 O22 1.2(3) . . . . ?
Cu1 O21 C14 C22 179.66(17) . . . . ?
Ti1 Ti3 O13 C15 53.0(4) 3_656 . . . ?
Ti1 Ti3 O18 Ti1 15.3(2) 3_656 . . . ?
Ti1 Ti4 O1 Ti3 -149.1(2) 3_656 . . . ?
Ti1 O24 C4 O7 0.7(3) . . . . ?
Ti1 O24 C4 C10 -179.81(15) . . . . ?
Ti2 Ti4 O1 Ti1 -81.15(8) . . . 3_656 ?
Ti2 Ti4 O1 Ti3 129.70(16) . . . . ?
Ti2 Ti5 O6 Ti1 -131.86(16) . . . . ?
Ti2 Ti5 O6 Ti3 79.78(8) . . . 3_656 ?
Ti2 Ti5 O20 C8 92.8(2) . . . . ?
Ti2 O12 C1 O9 -178.97(17) . . . . ?
Ti2 O12 C1 C28 1.4(4) . . . . ?
Ti2 O17 C12 C24 -168.06(19) . . . . ?
Ti2 O17 C12 C28 11.2(4) . . . . ?
Ti3 Ti1 O16 C2 -60.2(4) 3_656 . . . ?
Ti3 Ti1 O18 Ti3 -15.2(2) 3_656 . . . ?
Ti3 Ti5 O6 Ti1 148.4(2) 3_656 . . . ?
Ti3 Ti5 O20 C8 -133.6(2) 3_656 . . . ?
Ti3 O7 C4 O24 2.6(3) 3_656 . . . ?
Ti3 O7 C4 C10 -176.90(15) 3_656 . . . ?
Ti4 Ti1 O16 C2 74.4(3) 3_656 . . . ?
Ti4 Ti1 O18 Ti3 -88.1(2) 3_656 . . . ?
Ti4 Ti2 O5 C34 -29.3(3) . . . . ?
Ti4 Ti2 O17 C12 56.9(3) . . . . ?
Ti4 O2 C6 C22 6.0(4) . . . . ?
Ti4 O2 C6 C32 -173.83(17) . . . . ?
Ti4 O22 C14 O21 -152.49(19) . . . . ?
Ti4 O22 C14 C22 29.1(3) . . . . ?
Ti5 Ti2 O5 C34 45.2(3) . . . . ?
Ti5 Ti2 O17 C12 -76.3(3) . . . . ?
Ti5 Ti3 O13 C15 -82.9(4) 3_656 . . . ?
Ti5 Ti3 O18 Ti1 87.8(2) 3_656 . . . ?
Ti5 O14 C18 O19 150.96(18) . . . . ?
Ti5 O14 C18 C26 -30.4(3) . . . . ?
Ti5 O20 C8 C21 169.85(19) . . . . ?
Ti5 O20 C8 C26 -9.6(4) . . . . ?
O1 Ti1 O16 C2 23.7(5) 3_656 . . . ?
O1 Ti1 O18 Ti3 -52.2(2) 3_656 . . . ?
O1 Ti3 O13 C15 75.3(4) . . . . ?
O1 Ti3 O18 Ti1 -26.3(2) . . . . ?
O2 Ti4 O1 Ti1 94.52(8) . . . 3_656 ?
O2 Ti4 O1 Ti3 -54.6(2) . . . . ?
O2 C6 C22 C14 -2.5(4) . . . . ?
O2 C6 C22 C36 -179.7(2) . . . . ?
O2 C6 C32 C37 178.9(2) . . . . ?
O4 Ti1 O16 C2 80.1(3) 3_656 . . . ?
O4 Ti1 O18 Ti3 -127.4(2) 3_656 . . . ?
O4 Ti4 O1 Ti1 5.69(7) . . . 3_656 ?
O4 Ti4 O1 Ti3 -143.5(2) . . . . ?
O5 Ti2 O17 C12 170.1(2) . . . . ?
O6 Ti1 O16 C2 -83.9(3) . . . . ?
O6 Ti1 O18 Ti3 26.3(2) . . . . ?
O6 Ti3 O13 C15 -28.2(6) 3_656 . . . ?
O6 Ti3 O18 Ti1 52.2(2) 3_656 . . . ?
O6 Ti5 O20 C8 -91.5(2) . . . . ?
O7 Ti3 O13 C15 -7.1(3) 3_656 . . . ?
O7 C4 C10 C20 -1.7(3) . . . . ?
O7 C4 C10 C29 176.7(2) . . . . ?
O8 Ti2 O5 C34 7.7(3) . . . . ?
O8 Ti2 O17 C12 -1.2(5) . . . . ?
O8 Ti4 O1 Ti1 -88.60(7) . . . 3_656 ?
O8 Ti4 O1 Ti3 122.25(19) . . . . ?
O8 Ti5 O6 Ti1 -123.84(19) . . . . ?
O8 Ti5 O6 Ti3 87.81(7) . . . 3_656 ?
O8 Ti5 O20 C8 77.7(3) . . . . ?
O9 C1 C28 C12 175.2(2) . . . . ?
O9 C1 C28 C25 -6.3(4) . . . . ?
O10 Ti3 O13 C15 -87.7(4) 3_656 . . . ?
O10 Ti3 O18 Ti1 127.0(2) 3_656 . . . ?
O10 Ti5 O6 Ti1 142.0(2) . . . . ?
O10 Ti5 O6 Ti3 -6.38(7) . . . 3_656 ?
O10 Ti5 O20 C8 -172.8(2) . . . . ?
O11 C20 C23 C7 178.7(3) . . . . ?
O12 Ti2 O17 C12 -11.3(2) . . . . ?
O12 C1 C28 C12 -5.2(4) . . . . ?
O12 C1 C28 C25 173.3(2) . . . . ?
O13 Ti3 O18 Ti1 -132.7(2) . . . . ?
O14 Ti5 O6 Ti1 -32.7(2) . . . . ?
O14 Ti5 O6 Ti3 178.95(7) . . . 3_656 ?
O14 Ti5 O20 C8 3.0(2) . . . . ?
O14 C18 C26 C8 19.6(4) . . . . ?
O14 C18 C26 C13 -158.0(3) . . . . ?
O15 Ti2 O5 C34 -70.1(3) . . . . ?
O15 Ti2 O17 C12 71.4(2) . . . . ?
O15 Ti4 O1 Ti1 -36.4(4) . . . 3_656 ?
O15 Ti4 O1 Ti3 174.5(2) . . . . ?
O16 Ti1 O18 Ti3 133.9(2) . . . . ?
O17 Ti2 O5 C34 -170.1(3) . . . . ?
O17 C12 C24 C27 177.9(2) . . . . ?
O17 C12 C28 C1 -0.1(4) . . . . ?
O17 C12 C28 C25 -178.5(2) . . . . ?
O18 Ti1 O16 C2 176.5(3) . . . . ?
O18 Ti3 O13 C15 175.6(3) . . . . ?
O19 C18 C26 C8 -161.8(2) . . . . ?
O19 C18 C26 C13 20.6(4) . . . . ?
O20 Ti5 O6 Ti1 53.0(2) . . . . ?
O20 Ti5 O6 Ti3 -95.32(8) . . . 3_656 ?
O20 C8 C21 C33 -177.3(3) . . . . ?
O20 C8 C26 C13 176.7(3) . . . . ?
O20 C8 C26 C18 -0.9(4) . . . . ?
O21 C14 C22 C6 167.8(2) . . . . ?
O21 C14 C22 C36 -15.0(4) . . . . ?
O22 Ti4 O1 Ti1 -179.85(7) . . . 3_656 ?
O22 Ti4 O1 Ti3 31.0(2) . . . . ?
O22 C14 C22 C6 -13.8(3) . . . . ?
O22 C14 C22 C36 163.4(2) . . . . ?
O24 Ti1 O16 C2 -0.9(3) . . . . ?
O24 C4 C10 C20 178.8(2) . . . . ?
O24 C4 C10 C29 -2.9(3) . . . . ?
O25 Ti2 O5 C34 85.9(3) . . . . ?
O25 Ti2 O17 C12 -91.9(2) . . . . ?
O25 Ti5 O6 Ti1 -177.2(3) . . . . ?
O25 Ti5 O6 Ti3 34.4(4) . . . 3_656 ?
O25 Ti5 O20 C8 97.0(2) . . . . ?
C4 C10 C20 O11 -1.3(4) . . . . ?
C4 C10 C20 C23 178.8(2) . . . . ?
C4 C10 C29 C31 -177.6(3) . . . . ?
C6 C22 C36 C3 1.2(4) . . . . ?
C6 C32 C37 C3 0.4(4) . . . . ?
C8 C21 C33 C17 0.4(5) . . . . ?
C10 C20 C23 C7 -1.5(4) . . . . ?
C10 C29 C31 C7 -1.2(5) . . . . ?
C11 C25 C28 C1 -177.8(3) . . . . ?
C11 C25 C28 C12 0.7(4) . . . . ?
C12 C24 C27 C11 0.7(4) . . . . ?
C13 C17 C33 C21 -2.4(6) . . . . ?
C14 C22 C36 C3 -176.1(2) . . . . ?
C17 C13 C26 C8 0.8(5) . . . . ?
C17 C13 C26 C18 178.5(3) . . . . ?
C20 C10 C29 C31 0.8(4) . . . . ?
C21 C8 C26 C13 -2.8(4) . . . . ?
C21 C8 C26 C18 179.6(2) . . . . ?
C22 C6 C32 C37 -1.0(4) . . . . ?
C23 C7 C31 C29 0.2(5) . . . . ?
C24 C12 C28 C1 179.2(2) . . . . ?
C24 C12 C28 C25 0.7(4) . . . . ?
C25 C11 C27 C24 0.6(5) . . . . ?
C26 C8 C21 C33 2.2(4) . . . . ?
C26 C13 C17 C33 1.8(6) . . . . ?
C27 C11 C25 C28 -1.3(4) . . . . ?
C28 C12 C24 C27 -1.4(4) . . . . ?
C29 C10 C20 O11 -179.6(3) . . . . ?
C29 C10 C20 C23 0.5(4) . . . . ?
C31 C7 C23 C20 1.1(5) . . . . ?
C32 C6 C22 C14 177.4(2) . . . . ?
C32 C6 C22 C36 0.2(4) . . . . ?
C36 C3 C37 C32 0.9(4) . . . . ?
C37 C3 C36 C22 -1.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
