# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Ti12-CuCl2
_database_code_depnum_ccdc_archive 'CCDC 1434297'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H142 Cl4 Cu2 O34 Ti12'
_chemical_formula_weight         2251.42

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'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2993(6)
_cell_length_b                   15.1330(7)
_cell_length_c                   15.1938(9)
_cell_angle_alpha                117.300(5)
_cell_angle_beta                 95.635(4)
_cell_angle_gamma                111.286(4)
_cell_volume                     2579.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5426
_cell_measurement_theta_min      5.3400
_cell_measurement_theta_max      62.4820

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
_exptl_absorpt_coefficient_mu    9.402
_exptl_absorpt_correction_T_min  0.24593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14567
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         62.36
_reflns_number_total             7913
_reflns_number_gt                6025
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0865P)²+0.5692P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00007(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7913
_refine_ls_number_parameters     506
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.42330(6) 0.26071(6) 0.48067(6) 0.0434(2) Uani 1 1 d . . .
Ti2 Ti 0.44061(6) 0.32373(6) 0.27770(6) 0.0421(2) Uani 1 1 d . . .
Ti3 Ti 0.27794(6) 0.32351(6) 0.38477(6) 0.0423(2) Uani 1 1 d . . .
Ti4 Ti 0.65349(6) 0.52216(6) 0.38487(6) 0.0421(2) Uani 1 1 d . . .
Ti5 Ti 0.40664(6) 0.52538(6) 0.31570(6) 0.0428(2) Uani 1 1 d . . .
Ti6 Ti 0.34938(6) 0.61790(6) 0.51931(6) 0.0442(2) Uani 1 1 d . . .
Cu Cu 0.82252(9) 0.90800(9) 0.25281(9) 0.1066(4) Uani 1 1 d . . .
Cl1 Cl 0.92685(17) 0.83894(17) 0.23819(17) 0.1214(7) Uani 1 1 d . . .
Cl2 Cl 0.7136(2) 0.9724(2) 0.2642(2) 0.1470(9) Uani 1 1 d . . .
O1 O 0.5156(2) 0.4716(2) 0.2969(2) 0.0423(7) Uani 1 1 d . . .
O2 O 0.3319(2) 0.3754(2) 0.2992(2) 0.0425(7) Uani 1 1 d . . .
O3 O 0.3733(2) 0.2563(2) 0.3500(2) 0.0430(7) Uani 1 1 d . . .
O4 O 0.5808(2) 0.3664(2) 0.3498(2) 0.0430(7) Uani 1 1 d . . .
O5 O 0.2792(2) 0.4608(2) 0.4852(2) 0.0444(7) Uani 1 1 d . . .
O6 O 0.4611(2) 0.5880(2) 0.4664(2) 0.0390(6) Uani 1 1 d . . .
O7 O 0.3291(2) 0.3352(2) 0.5171(2) 0.0420(7) Uani 1 1 d . . .
O8 O 0.7449(3) 0.5360(3) 0.3183(3) 0.0615(9) Uani 1 1 d . . .
O9 O 0.4065(3) 0.2213(3) 0.1470(2) 0.0589(9) Uani 1 1 d . . .
O10 O 0.1479(2) 0.2170(3) 0.3148(3) 0.0587(8) Uani 1 1 d . . .
O11 O 0.3254(3) 0.1279(2) 0.4455(3) 0.0539(8) Uani 1 1 d . . .
O12 O 0.4866(2) 0.3182(2) 0.6316(2) 0.0473(7) Uani 1 1 d . . .
O13 O 0.2552(3) 0.6587(3) 0.5672(3) 0.0588(9) Uani 1 1 d . . .
O14 O 0.4610(3) 0.7713(2) 0.5649(2) 0.0514(8) Uani 1 1 d . . .
O15 O 0.2975(2) 0.5680(3) 0.3697(2) 0.0489(7) Uani 1 1 d . . .
O16 O 0.3485(3) 0.4759(3) 0.1844(2) 0.0549(8) Uani 1 1 d . . .
O17 O 0.032(2) 0.638(3) 0.049(4) 0.71(4) Uani 1 1 d . . .
H17A H -0.0223 0.6449 0.0441 1.063 Uiso 1 1 calc R . .
C1 C 0.9221(7) 0.6731(11) 0.3778(12) 0.194(6) Uani 1 1 d . . .
H1A H 0.9743 0.7121 0.3561 0.290 Uiso 1 1 calc R . .
H1B H 0.9490 0.6376 0.4044 0.290 Uiso 1 1 calc R . .
H1C H 0.9060 0.7254 0.4315 0.290 Uiso 1 1 calc R . .
C2 C 0.8285(7) 0.5906(9) 0.2910(8) 0.149(4) Uani 1 1 d . . .
H2A H 0.8041 0.6399 0.2827 0.179 Uiso 1 1 calc R . .
C3 C 0.8264(13) 0.5281(11) 0.1923(11) 0.234(8) Uani 1 1 d . . .
H3A H 0.7543 0.4815 0.1470 0.352 Uiso 1 1 calc R . .
H3B H 0.8590 0.4819 0.1896 0.352 Uiso 1 1 calc R . .
H3C H 0.8644 0.5764 0.1699 0.352 Uiso 1 1 calc R . .
C4 C 0.5070(10) 0.2134(14) 0.0343(9) 0.227(8) Uani 1 1 d . . .
H4A H 0.5283 0.2918 0.0644 0.341 Uiso 1 1 calc R . .
H4B H 0.5024 0.1793 -0.0381 0.341 Uiso 1 1 calc R . .
H4C H 0.5583 0.2045 0.0706 0.341 Uiso 1 1 calc R . .
C5 C 0.4057(7) 0.1607(6) 0.0432(5) 0.105(2) Uani 1 1 d . . .
H5A H 0.3575 0.1708 0.0026 0.126 Uiso 1 1 calc R . .
C6 C 0.3536(12) 0.0402(8) 0.0037(7) 0.195(6) Uani 1 1 d . . .
H6A H 0.2870 0.0202 0.0169 0.292 Uiso 1 1 calc R . .
H6B H 0.3981 0.0236 0.0386 0.292 Uiso 1 1 calc R . .
H6C H 0.3417 -0.0019 -0.0701 0.292 Uiso 1 1 calc R . .
C7 C -0.0213(6) 0.1187(7) 0.1846(7) 0.130(3) Uani 1 1 d . . .
H7A H -0.0497 0.1535 0.2376 0.196 Uiso 1 1 calc R . .
H7B H -0.0756 0.0454 0.1306 0.196 Uiso 1 1 calc R . .
H7C H 0.0040 0.1635 0.1552 0.196 Uiso 1 1 calc R . .
C8 C 0.0675(4) 0.1090(5) 0.2315(5) 0.0745(16) Uani 1 1 d . . .
H8A H 0.0401 0.0625 0.2605 0.089 Uiso 1 1 calc R . .
C9 C 0.1169(7) 0.0565(7) 0.1545(7) 0.131(3) Uani 1 1 d . . .
H9A H 0.1722 0.0500 0.1884 0.196 Uiso 1 1 calc R . .
H9B H 0.1462 0.1022 0.1268 0.196 Uiso 1 1 calc R . .
H9C H 0.0642 -0.0167 0.0985 0.196 Uiso 1 1 calc R . .
C10 C 0.2291(7) -0.0554(6) 0.4147(9) 0.142(4) Uani 1 1 d . . .
H10A H 0.1595 -0.1136 0.3953 0.213 Uiso 1 1 calc R . .
H10B H 0.2698 -0.0302 0.4832 0.213 Uiso 1 1 calc R . .
H10C H 0.2635 -0.0839 0.3653 0.213 Uiso 1 1 calc R . .
C11 C 0.2210(5) 0.0386(4) 0.4155(5) 0.0750(16) Uani 1 1 d . . .
H11A H 0.1846 0.0110 0.3432 0.090 Uiso 1 1 calc R . .
C12 C 0.1588(5) 0.0819(6) 0.4791(6) 0.101(2) Uani 1 1 d . . .
H12A H 0.1533 0.1394 0.4711 0.151 Uiso 1 1 calc R . .
H12B H 0.1934 0.1126 0.5513 0.151 Uiso 1 1 calc R . .
H12C H 0.0893 0.0220 0.4564 0.151 Uiso 1 1 calc R . .
C13 C 0.5398(5) 0.2570(5) 0.7408(5) 0.0792(17) Uani 1 1 d . . .
H13A H 0.5675 0.2177 0.6896 0.119 Uiso 1 1 calc R . .
H13B H 0.5147 0.2179 0.7753 0.119 Uiso 1 1 calc R . .
H13C H 0.5947 0.3315 0.7912 0.119 Uiso 1 1 calc R . .
C14 C 0.4501(4) 0.2630(4) 0.6878(4) 0.0600(13) Uani 1 1 d . . .
H14A H 0.3952 0.1862 0.6366 0.072 Uiso 1 1 calc R . .
C15 C 0.4009(5) 0.3223(6) 0.7614(5) 0.0869(19) Uani 1 1 d . . .
H15A H 0.3437 0.3225 0.7228 0.130 Uiso 1 1 calc R . .
H15B H 0.4532 0.3981 0.8120 0.130 Uiso 1 1 calc R . .
H15C H 0.3743 0.2844 0.7965 0.130 Uiso 1 1 calc R . .
C16 C 0.0982(7) 0.6742(11) 0.5810(8) 0.195(6) Uani 1 1 d . . .
H16A H 0.0790 0.6272 0.5065 0.293 Uiso 1 1 calc R . .
H16B H 0.1072 0.7472 0.5995 0.293 Uiso 1 1 calc R . .
H16C H 0.0434 0.6416 0.6045 0.293 Uiso 1 1 calc R . .
C17 C 0.1879(7) 0.6831(10) 0.6258(6) 0.142(4) Uani 1 1 d . . .
H0A H 0.1572 0.6146 0.6166 0.170 Uiso 1 1 d R . .
C18 C 0.2419(7) 0.7394(8) 0.7376(6) 0.122(3) Uani 1 1 d . . .
H18A H 0.1936 0.7519 0.7757 0.183 Uiso 1 1 calc R . .
H18B H 0.3013 0.8100 0.7611 0.183 Uiso 1 1 calc R . .
H18C H 0.2663 0.6932 0.7494 0.183 Uiso 1 1 calc R . .
C19 C 0.4670(6) 0.9348(5) 0.5685(5) 0.0873(19) Uani 1 1 d . . .
H19A H 0.4112 0.8862 0.5026 0.131 Uiso 1 1 calc R . .
H19B H 0.5343 0.9524 0.5566 0.131 Uiso 1 1 calc R . .
H19C H 0.4617 1.0027 0.6082 0.131 Uiso 1 1 calc R . .
C20 C 0.4572(5) 0.8769(4) 0.6283(4) 0.0668(15) Uani 1 1 d . . .
H20A H 0.3872 0.8584 0.6376 0.080 Uiso 1 1 calc R . .
C21 C 0.5377(7) 0.9464(6) 0.7340(5) 0.110(3) Uani 1 1 d . . .
H21A H 0.5260 0.9046 0.7675 0.165 Uiso 1 1 calc R . .
H21B H 0.5317 1.0135 0.7753 0.165 Uiso 1 1 calc R . .
H21C H 0.6073 0.9659 0.7274 0.165 Uiso 1 1 calc R . .
C22 C 0.1073(5) 0.4605(6) 0.3037(6) 0.091(2) Uani 1 1 d . . .
H22A H 0.1145 0.3930 0.2754 0.137 Uiso 1 1 calc R . .
H22B H 0.0435 0.4465 0.2605 0.137 Uiso 1 1 calc R . .
H22C H 0.1040 0.4845 0.3732 0.137 Uiso 1 1 calc R . .
C23 C 0.1995(4) 0.5491(5) 0.3065(5) 0.0653(14) Uani 1 1 d . . .
H23A H 0.2018 0.5215 0.2349 0.078 Uiso 1 1 calc R . .
C24 C 0.1971(5) 0.6596(6) 0.3472(6) 0.093(2) Uani 1 1 d . . .
H24A H 0.2584 0.7111 0.3444 0.140 Uiso 1 1 calc R . .
H24B H 0.1969 0.6897 0.4182 0.140 Uiso 1 1 calc R . .
H24C H 0.1343 0.6482 0.3048 0.140 Uiso 1 1 calc R . .
C25 C 0.2030(6) 0.2946(6) 0.0538(6) 0.112(3) Uani 1 1 d . . .
H25A H 0.1603 0.2495 -0.0184 0.169 Uiso 1 1 calc R . .
H25B H 0.1590 0.3084 0.0970 0.169 Uiso 1 1 calc R . .
H25C H 0.2362 0.2558 0.0684 0.169 Uiso 1 1 calc R . .
C26 C 0.2858(7) 0.4032(6) 0.0761(5) 0.108(3) Uani 1 1 d . . .
H0B H 0.2448 0.4363 0.0755 0.130 Uiso 1 1 d R . .
C27 C 0.3326(11) 0.4167(11) 0.0102(7) 0.264(10) Uani 1 1 d . . .
H27A H 0.3788 0.4949 0.0407 0.396 Uiso 1 1 calc R . .
H27B H 0.2802 0.3890 -0.0531 0.396 Uiso 1 1 calc R . .
H27C H 0.3731 0.3761 -0.0054 0.396 Uiso 1 1 calc R . .
C28 C 0.1918(18) 0.6914(19) 0.0935(17) 0.313(10) Uani 1 1 d U . .
H28A H 0.2639 0.7441 0.1113 0.470 Uiso 1 1 calc R . .
H28B H 0.1724 0.6240 0.0277 0.470 Uiso 1 1 calc RD . .
H28C H 0.1849 0.6742 0.1467 0.470 Uiso 1 1 calc R . .
C29 C 0.121(3) 0.741(3) 0.085(3) 0.39(3) Uani 1 1 d . . .
H29A H 0.1281 0.8049 0.1509 0.472 Uiso 1 1 calc R . .
C30 C 0.090(3) 0.740(3) 0.002(2) 0.40(2) Uani 1 1 d . . .
H30A H 0.1426 0.8021 0.0038 0.596 Uiso 1 1 calc R . .
H30B H 0.0245 0.7448 -0.0016 0.596 Uiso 1 1 calc R . .
H30C H 0.0784 0.6711 -0.0583 0.596 Uiso 1 1 calc RD . .


_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 O11 1.764(3) . ?
Ti1 O6 1.981(3) 2_666 ?
Ti1 O14 1.987(3) 2_666 ?
Ti1 O3 2.006(3) . ?
Ti1 O12 2.007(3) . ?
Ti1 O7 2.017(3) . ?
Ti1 Ti3 3.0750(11) . ?
Ti1 Ti5 3.0958(12) 2_666 ?
Ti1 Ti6 3.0991(11) 2_666 ?
Ti2 O9 1.738(3) . ?
Ti2 O4 1.902(3) . ?
Ti2 O3 1.923(3) . ?
Ti2 O1 1.959(3) . ?
Ti2 O2 1.970(3) . ?
Ti2 Ti3 2.9664(11) . ?
Ti2 Ti4 2.9731(11) . ?
Ti2 Ti5 3.0653(10) . ?
Ti3 O10 1.747(3) . ?
Ti3 O2 1.895(3) . ?
Ti3 O5 1.925(3) . ?
Ti3 O3 1.957(3) . ?
Ti3 O7 1.974(3) . ?
Ti3 Ti4 2.9717(11) 2_666 ?
Ti4 O8 1.740(3) . ?
Ti4 O7 1.878(3) 2_666 ?
Ti4 O1 1.925(3) . ?
Ti4 O5 1.967(3) 2_666 ?
Ti4 O4 1.970(3) . ?
Ti4 Ti3 2.9717(11) 2_666 ?
Ti4 Ti6 3.0647(11) 2_666 ?
Ti5 O16 1.757(3) . ?
Ti5 O6 1.968(3) . ?
Ti5 O1 1.992(3) . ?
Ti5 O12 1.993(3) 2_666 ?
Ti5 O2 2.006(3) . ?
Ti5 O15 2.006(3) . ?
Ti5 Ti6 3.0916(11) . ?
Ti5 Ti1 3.0958(12) 2_666 ?
Ti6 O13 1.763(3) . ?
Ti6 O6 1.961(3) . ?
Ti6 O5 1.991(3) . ?
Ti6 O15 1.994(3) . ?
Ti6 O4 2.003(3) 2_666 ?
Ti6 O14 2.009(3) . ?
Ti6 Ti4 3.0647(11) 2_666 ?
Ti6 Ti1 3.0991(11) 2_666 ?
Cu Cl1 2.086(3) . ?
Cu Cl2 2.099(3) . ?
O4 Ti6 2.003(3) 2_666 ?
O5 Ti4 1.967(3) 2_666 ?
O6 Ti1 1.981(3) 2_666 ?
O7 Ti4 1.878(3) 2_666 ?
O8 C2 1.408(7) . ?
O9 C5 1.411(6) . ?
O10 C8 1.431(6) . ?
O11 C11 1.449(6) . ?
O12 C14 1.457(5) . ?
O12 Ti5 1.993(3) 2_666 ?
O13 C17 1.408(7) . ?
O14 C20 1.465(5) . ?
O14 Ti1 1.987(3) 2_666 ?
O15 C23 1.469(6) . ?
O16 C26 1.434(7) . ?
O17 C29 1.41(4) . ?
C1 C2 1.420(14) . ?
C2 C3 1.346(13) . ?
C4 C5 1.432(13) . ?
C5 C6 1.471(13) . ?
C7 C8 1.481(9) . ?
C8 C9 1.489(10) . ?
C10 C11 1.463(9) . ?
C11 C12 1.472(8) . ?
C13 C14 1.501(8) . ?
C14 C15 1.498(8) . ?
C16 C17 1.320(11) . ?
C17 C18 1.465(11) . ?
C19 C20 1.510(8) . ?
C20 C21 1.490(9) . ?
C22 C23 1.480(8) . ?
C23 C24 1.510(8) . ?
C25 C26 1.489(10) . ?
C26 C27 1.308(11) . ?
C28 C29 1.50(3) . ?
C29 C30 1.29(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
O11 Ti1 O6 174.37(14) . 2_666 ?
O11 Ti1 O14 102.78(14) . 2_666 ?
O6 Ti1 O14 77.22(12) 2_666 2_666 ?
O11 Ti1 O3 98.40(14) . . ?
O6 Ti1 O3 87.23(11) 2_666 . ?
O14 Ti1 O3 90.72(12) 2_666 . ?
O11 Ti1 O12 97.27(14) . . ?
O6 Ti1 O12 77.15(12) 2_666 . ?
O14 Ti1 O12 95.75(13) 2_666 . ?
O3 Ti1 O12 161.27(12) . . ?
O11 Ti1 O7 94.75(13) . . ?
O6 Ti1 O7 86.23(11) 2_666 . ?
O14 Ti1 O7 160.24(12) 2_666 . ?
O3 Ti1 O7 77.60(11) . . ?
O12 Ti1 O7 90.96(12) . . ?
O11 Ti1 Ti3 97.16(11) . . ?
O6 Ti1 Ti3 87.11(8) 2_666 . ?
O14 Ti1 Ti3 127.90(10) 2_666 . ?
O3 Ti1 Ti3 38.53(8) . . ?
O12 Ti1 Ti3 128.88(9) . . ?
O7 Ti1 Ti3 39.11(8) . . ?
O11 Ti1 Ti5 136.28(11) . 2_666 ?
O6 Ti1 Ti5 38.22(8) 2_666 2_666 ?
O14 Ti1 Ti5 88.38(10) 2_666 2_666 ?
O3 Ti1 Ti5 123.92(8) . 2_666 ?
O12 Ti1 Ti5 39.13(8) . 2_666 ?
O7 Ti1 Ti5 85.14(8) . 2_666 ?
Ti3 Ti1 Ti5 108.93(3) . 2_666 ?
O11 Ti1 Ti6 142.15(11) . 2_666 ?
O6 Ti1 Ti6 37.96(7) 2_666 2_666 ?
O14 Ti1 Ti6 39.40(9) 2_666 2_666 ?
O3 Ti1 Ti6 86.17(9) . 2_666 ?
O12 Ti1 Ti6 87.73(9) . 2_666 ?
O7 Ti1 Ti6 122.77(8) . 2_666 ?
Ti3 Ti1 Ti6 108.69(3) . 2_666 ?
Ti5 Ti1 Ti6 59.87(3) 2_666 2_666 ?
O9 Ti2 O4 109.48(14) . . ?
O9 Ti2 O3 109.87(14) . . ?
O4 Ti2 O3 95.35(13) . . ?
O9 Ti2 O1 108.90(14) . . ?
O4 Ti2 O1 79.94(12) . . ?
O3 Ti2 O1 140.20(12) . . ?
O9 Ti2 O2 110.19(15) . . ?
O4 Ti2 O2 139.40(12) . . ?
O3 Ti2 O2 79.15(12) . . ?
O1 Ti2 O2 79.49(12) . . ?
O9 Ti2 Ti3 120.56(12) . . ?
O4 Ti2 Ti3 120.76(9) . . ?
O3 Ti2 Ti3 40.55(8) . . ?
O1 Ti2 Ti3 109.19(8) . . ?
O2 Ti2 Ti3 38.96(8) . . ?
O9 Ti2 Ti4 119.75(12) . . ?
O4 Ti2 Ti4 40.70(9) . . ?
O3 Ti2 Ti4 121.11(9) . . ?
O1 Ti2 Ti4 39.63(9) . . ?
O2 Ti2 Ti4 108.98(9) . . ?
Ti3 Ti2 Ti4 118.84(3) . . ?
O9 Ti2 Ti5 114.97(12) . . ?
O4 Ti2 Ti5 112.65(9) . . ?
O3 Ti2 Ti5 112.83(9) . . ?
O1 Ti2 Ti5 39.51(8) . . ?
O2 Ti2 Ti5 39.99(8) . . ?
Ti3 Ti2 Ti5 73.59(3) . . ?
Ti4 Ti2 Ti5 73.34(3) . . ?
O10 Ti3 O2 108.88(15) . . ?
O10 Ti3 O5 110.34(14) . . ?
O2 Ti3 O5 95.50(12) . . ?
O10 Ti3 O3 108.17(14) . . ?
O2 Ti3 O3 80.15(12) . . ?
O5 Ti3 O3 140.47(13) . . ?
O10 Ti3 O7 110.71(14) . . ?
O2 Ti3 O7 139.48(12) . . ?
O5 Ti3 O7 78.72(12) . . ?
O3 Ti3 O7 79.77(12) . . ?
O10 Ti3 Ti2 118.78(11) . . ?
O2 Ti3 Ti2 40.82(8) . . ?
O5 Ti3 Ti2 121.53(9) . . ?
O3 Ti3 Ti2 39.70(8) . . ?
O7 Ti3 Ti2 109.28(8) . . ?
O10 Ti3 Ti4 121.22(11) . 2_666 ?
O2 Ti3 Ti4 120.99(9) . 2_666 ?
O5 Ti3 Ti4 40.75(9) . 2_666 ?
O3 Ti3 Ti4 109.08(9) . 2_666 ?
O7 Ti3 Ti4 38.35(8) . 2_666 ?
Ti2 Ti3 Ti4 119.08(3) . 2_666 ?
O10 Ti3 Ti1 114.34(12) . . ?
O2 Ti3 Ti1 113.22(9) . . ?
O5 Ti3 Ti1 113.00(9) . . ?
O3 Ti3 Ti1 39.68(8) . . ?
O7 Ti3 Ti1 40.13(8) . . ?
Ti2 Ti3 Ti1 73.77(3) . . ?
Ti4 Ti3 Ti1 73.44(3) 2_666 . ?
O8 Ti4 O7 109.28(15) . 2_666 ?
O8 Ti4 O1 109.59(15) . . ?
O7 Ti4 O1 95.61(12) 2_666 . ?
O8 Ti4 O5 108.87(15) . 2_666 ?
O7 Ti4 O5 80.02(12) 2_666 2_666 ?
O1 Ti4 O5 140.48(12) . 2_666 ?
O8 Ti4 O4 110.36(14) . . ?
O7 Ti4 O4 139.42(12) 2_666 . ?
O1 Ti4 O4 79.09(12) . . ?
O5 Ti4 O4 79.44(12) 2_666 . ?
O8 Ti4 Ti3 119.61(12) . 2_666 ?
O7 Ti4 Ti3 40.72(9) 2_666 2_666 ?
O1 Ti4 Ti3 121.47(8) . 2_666 ?
O5 Ti4 Ti3 39.70(8) 2_666 2_666 ?
O4 Ti4 Ti3 108.99(9) . 2_666 ?
O8 Ti4 Ti2 120.60(12) . . ?
O7 Ti4 Ti2 120.82(9) 2_666 . ?
O1 Ti4 Ti2 40.48(8) . . ?
O5 Ti4 Ti2 109.26(9) 2_666 . ?
O4 Ti4 Ti2 39.00(9) . . ?
Ti3 Ti4 Ti2 118.97(3) 2_666 . ?
O8 Ti4 Ti6 115.24(12) . 2_666 ?
O7 Ti4 Ti6 112.64(9) 2_666 2_666 ?
O1 Ti4 Ti6 112.76(9) . 2_666 ?
O5 Ti4 Ti6 39.54(8) 2_666 2_666 ?
O4 Ti4 Ti6 39.91(9) . 2_666 ?
Ti3 Ti4 Ti6 73.34(3) 2_666 2_666 ?
Ti2 Ti4 Ti6 73.54(3) . 2_666 ?
O16 Ti5 O6 173.72(13) . . ?
O16 Ti5 O1 98.24(13) . . ?
O6 Ti5 O1 88.03(11) . . ?
O16 Ti5 O12 101.57(14) . 2_666 ?
O6 Ti5 O12 77.77(12) . 2_666 ?
O1 Ti5 O12 91.96(12) . 2_666 ?
O16 Ti5 O2 94.60(14) . . ?
O6 Ti5 O2 87.00(11) . . ?
O1 Ti5 O2 77.87(12) . . ?
O12 Ti5 O2 162.03(12) 2_666 . ?
O16 Ti5 O15 96.82(14) . . ?
O6 Ti5 O15 77.07(12) . . ?
O1 Ti5 O15 161.84(12) . . ?
O12 Ti5 O15 94.92(12) 2_666 . ?
O2 Ti5 O15 90.87(12) . . ?
O16 Ti5 Ti2 97.48(11) . . ?
O6 Ti5 Ti2 87.60(8) . . ?
O1 Ti5 Ti2 38.74(8) . . ?
O12 Ti5 Ti2 129.37(9) 2_666 . ?
O2 Ti5 Ti2 39.15(8) . . ?
O15 Ti5 Ti2 128.79(9) . . ?
O16 Ti5 Ti6 135.97(11) . . ?
O6 Ti5 Ti6 38.04(8) . . ?
O1 Ti5 Ti6 124.52(9) . . ?
O12 Ti5 Ti6 88.18(9) 2_666 . ?
O2 Ti5 Ti6 85.58(8) . . ?
O15 Ti5 Ti6 39.23(9) . . ?
Ti2 Ti5 Ti6 109.12(3) . . ?
O16 Ti5 Ti1 141.00(11) . 2_666 ?
O6 Ti5 Ti1 38.52(8) . 2_666 ?
O1 Ti5 Ti1 86.90(9) . 2_666 ?
O12 Ti5 Ti1 39.46(9) 2_666 2_666 ?
O2 Ti5 Ti1 124.13(9) . 2_666 ?
O15 Ti5 Ti1 87.77(9) . 2_666 ?
Ti2 Ti5 Ti1 109.60(3) . 2_666 ?
Ti6 Ti5 Ti1 60.11(3) . 2_666 ?
O13 Ti6 O6 173.73(14) . . ?
O13 Ti6 O5 97.96(14) . . ?
O6 Ti6 O5 88.21(11) . . ?
O13 Ti6 O15 101.08(14) . . ?
O6 Ti6 O15 77.51(12) . . ?
O5 Ti6 O15 91.70(13) . . ?
O13 Ti6 O4 95.01(14) . 2_666 ?
O6 Ti6 O4 87.33(12) . 2_666 ?
O5 Ti6 O4 78.11(12) . 2_666 ?
O15 Ti6 O4 162.04(12) . 2_666 ?
O13 Ti6 O14 96.98(14) . . ?
O6 Ti6 O14 77.16(11) . . ?
O5 Ti6 O14 161.87(12) . . ?
O15 Ti6 O14 95.46(13) . . ?
O4 Ti6 O14 90.41(13) 2_666 . ?
O13 Ti6 Ti4 97.75(12) . 2_666 ?
O6 Ti6 Ti4 87.74(8) . 2_666 ?
O5 Ti6 Ti4 38.98(9) . 2_666 ?
O15 Ti6 Ti4 129.30(9) . 2_666 ?
O4 Ti6 Ti4 39.14(8) 2_666 2_666 ?
O14 Ti6 Ti4 128.33(10) . 2_666 ?
O13 Ti6 Ti5 140.59(12) . . ?
O6 Ti6 Ti5 38.18(8) . . ?
O5 Ti6 Ti5 86.86(9) . . ?
O15 Ti6 Ti5 39.53(8) . . ?
O4 Ti6 Ti5 124.11(8) 2_666 . ?
O14 Ti6 Ti5 88.12(9) . . ?
Ti4 Ti6 Ti5 109.50(3) 2_666 . ?
O13 Ti6 Ti1 135.85(12) . 2_666 ?
O6 Ti6 Ti1 38.40(8) . 2_666 ?
O5 Ti6 Ti1 125.16(9) . 2_666 ?
O15 Ti6 Ti1 87.90(9) . 2_666 ?
O4 Ti6 Ti1 86.06(9) 2_666 2_666 ?
O14 Ti6 Ti1 38.89(8) . 2_666 ?
Ti4 Ti6 Ti1 109.62(3) 2_666 2_666 ?
Ti5 Ti6 Ti1 60.01(3) . 2_666 ?
Cl1 Cu Cl2 178.19(11) . . ?
Ti4 O1 Ti2 99.88(13) . . ?
Ti4 O1 Ti5 134.08(15) . . ?
Ti2 O1 Ti5 101.74(13) . . ?
Ti3 O2 Ti2 100.22(13) . . ?
Ti3 O2 Ti5 135.71(15) . . ?
Ti2 O2 Ti5 100.86(13) . . ?
Ti2 O3 Ti3 99.75(13) . . ?
Ti2 O3 Ti1 134.84(16) . . ?
Ti3 O3 Ti1 101.79(12) . . ?
Ti2 O4 Ti4 100.31(13) . . ?
Ti2 O4 Ti6 135.58(15) . 2_666 ?
Ti4 O4 Ti6 100.95(13) . 2_666 ?
Ti3 O5 Ti4 99.55(13) . 2_666 ?
Ti3 O5 Ti6 134.10(16) . . ?
Ti4 O5 Ti6 101.48(13) 2_666 . ?
Ti6 O6 Ti5 103.78(13) . . ?
Ti6 O6 Ti1 103.64(12) . 2_666 ?
Ti5 O6 Ti1 103.26(12) . 2_666 ?
Ti4 O7 Ti3 100.93(13) 2_666 . ?
Ti4 O7 Ti1 136.33(16) 2_666 . ?
Ti3 O7 Ti1 100.76(12) . . ?
C2 O8 Ti4 157.8(5) . . ?
C5 O9 Ti2 163.9(4) . . ?
C8 O10 Ti3 154.6(4) . . ?
C11 O11 Ti1 158.7(3) . . ?
C14 O12 Ti5 130.5(3) . 2_666 ?
C14 O12 Ti1 127.4(3) . . ?
Ti5 O12 Ti1 101.41(13) 2_666 . ?
C17 O13 Ti6 163.6(4) . . ?
C20 O14 Ti1 131.8(3) . 2_666 ?
C20 O14 Ti6 126.0(3) . . ?
Ti1 O14 Ti6 101.70(12) 2_666 . ?
C23 O15 Ti6 132.1(3) . . ?
C23 O15 Ti5 126.1(3) . . ?
Ti6 O15 Ti5 101.24(13) . . ?
C26 O16 Ti5 162.0(4) . . ?
C3 C2 O8 114.6(9) . . ?
C3 C2 C1 124.9(11) . . ?
O8 C2 C1 112.9(9) . . ?
O9 C5 C4 110.1(7) . . ?
O9 C5 C6 109.3(7) . . ?
C4 C5 C6 121.4(10) . . ?
O10 C8 C7 110.5(5) . . ?
O10 C8 C9 108.4(5) . . ?
C7 C8 C9 113.0(7) . . ?
O11 C11 C10 110.4(5) . . ?
O11 C11 C12 110.8(4) . . ?
C10 C11 C12 115.0(6) . . ?
O12 C14 C15 109.3(4) . . ?
O12 C14 C13 109.8(4) . . ?
C15 C14 C13 113.5(5) . . ?
C16 C17 O13 119.7(7) . . ?
C16 C17 C18 128.0(7) . . ?
O13 C17 C18 110.9(6) . . ?
O14 C20 C21 110.8(5) . . ?
O14 C20 C19 108.8(4) . . ?
C21 C20 C19 114.2(6) . . ?
O15 C23 C22 109.6(4) . . ?
O15 C23 C24 109.0(5) . . ?
C22 C23 C24 115.1(5) . . ?
C27 C26 O16 116.1(8) . . ?
C27 C26 C25 125.1(8) . . ?
O16 C26 C25 111.6(5) . . ?
C30 C29 O17 92(3) . . ?
C30 C29 C28 122(3) . . ?
O17 C29 C28 90(3) . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        62.36
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_Ti12-Cu2Cl6
_database_code_depnum_ccdc_archive 'CCDC 1434298'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H126 Cl6 Cu2 O32 Ti12'
_chemical_formula_weight         2201.79

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.632(3)
_cell_length_b                   15.107(3)
_cell_length_c                   21.839(4)
_cell_angle_alpha                91.04(3)
_cell_angle_beta                 91.22(3)
_cell_angle_gamma                93.17(3)
_cell_volume                     4818.0(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6196
_cell_measurement_theta_min      4.3060
_cell_measurement_theta_max      61.7660

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2260
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_min  0.31030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            31750
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_sigmaI/netI    0.1083
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         24.83
_reflns_number_total             16096
_reflns_number_gt                8165
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16096
_refine_ls_number_parameters     981
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2465
_refine_ls_wR_factor_gt          0.1899
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.47094(11) 0.85842(9) 0.10789(7) 0.0563(4) Uani 1 1 d . . .
Ti2 Ti 0.54461(11) 0.79354(9) -0.01572(7) 0.0548(4) Uani 1 1 d . . .
Ti3 Ti 0.53172(11) 1.05566(9) 0.12905(7) 0.0538(4) Uani 1 1 d . . .
Ti4 Ti 0.67903(10) 0.97338(10) 0.06052(7) 0.0554(4) Uani 1 1 d . . .
Ti5 Ti 0.34488(11) 1.05222(9) 0.07411(7) 0.0541(4) Uani 1 1 d . . .
Ti6 Ti 0.34230(11) 0.84215(9) -0.00660(7) 0.0567(4) Uani 1 1 d . . .
Ti7 Ti 0.08003(12) 0.32964(11) 0.47342(7) 0.0634(4) Uani 1 1 d . . .
Ti8 Ti 0.17822(11) 0.44315(11) 0.57603(7) 0.0644(5) Uani 1 1 d . . .
Ti9 Ti -0.03704(11) 0.44845(11) 0.35715(7) 0.0602(4) Uani 1 1 d . . .
Ti10 Ti 0.15374(11) 0.49231(11) 0.41416(7) 0.0619(4) Uani 1 1 d . . .
Ti11 Ti -0.16136(11) 0.35988(11) 0.45426(7) 0.0652(5) Uani 1 1 d . . .
Ti12 Ti -0.05132(11) 0.34392(10) 0.57416(7) 0.0620(5) Uani 1 1 d . . .
Cu1 Cu 0.94008(13) 0.54835(11) 0.05621(8) 0.1153(6) Uani 1 1 d . . .
Cu2 Cu 0.44695(13) 0.05970(12) 0.44803(8) 0.1215(6) Uani 1 1 d . . .
Cl1 Cl 1.0894(3) 0.5115(3) 0.04031(18) 0.1401(14) Uani 1 1 d . . .
Cl2 Cl 0.9695(3) 0.6721(2) 0.10757(19) 0.1382(14) Uani 1 1 d . . .
Cl3 Cl 0.8141(3) 0.5032(3) 0.1005(2) 0.1501(16) Uani 1 1 d . . .
Cl4 Cl 0.5508(3) -0.0493(2) 0.44593(15) 0.1154(11) Uani 1 1 d . . .
Cl5 Cl 0.4425(3) 0.2033(2) 0.44088(18) 0.1284(12) Uani 1 1 d . . .
Cl6 Cl 0.3608(3) 0.0120(3) 0.36927(17) 0.1252(12) Uani 1 1 d . . .
C1 C 0.220(2) 1.061(2) 0.2220(10) 0.37(2) Uani 1 1 d . . .
H1A H 0.1774 1.0769 0.2522 0.552 Uiso 1 1 calc R . .
H1B H 0.2814 1.0776 0.2364 0.552 Uiso 1 1 calc R . .
H1C H 0.2150 0.9976 0.2149 0.552 Uiso 1 1 calc R . .
C2 C 0.2034(14) 1.1011(17) 0.1706(10) 0.203(10) Uani 1 1 d D . .
H2A H 0.2220 1.1631 0.1806 0.243 Uiso 1 1 calc R . .
C3 C 0.1081(15) 1.106(2) 0.1503(13) 0.322(19) Uani 1 1 d D . .
H3A H 0.1057 1.1353 0.1118 0.482 Uiso 1 1 calc R . .
H3B H 0.0754 1.1381 0.1802 0.482 Uiso 1 1 calc R . .
H3C H 0.0805 1.0468 0.1455 0.482 Uiso 1 1 calc R . .
C4 C 0.0759(11) 0.806(2) -0.0225(9) 0.292(18) Uani 1 1 d . . .
H4A H 0.0920 0.8197 0.0195 0.438 Uiso 1 1 calc R . .
H4B H 0.0214 0.7672 -0.0244 0.438 Uiso 1 1 calc R . .
H4C H 0.0651 0.8593 -0.0438 0.438 Uiso 1 1 calc R . .
C5 C 0.1454(11) 0.7645(13) -0.0492(10) 0.167(7) Uani 1 1 d . . .
H5A H 0.1376 0.7026 -0.0368 0.200 Uiso 1 1 calc R . .
C6 C 0.1440(15) 0.761(2) -0.1135(9) 0.33(2) Uani 1 1 d . . .
H6A H 0.0843 0.7394 -0.1281 0.490 Uiso 1 1 calc R . .
H6B H 0.1888 0.7214 -0.1273 0.490 Uiso 1 1 calc R . .
H6C H 0.1577 0.8190 -0.1289 0.490 Uiso 1 1 calc R . .
C7 C 0.4799(17) 1.1967(11) 0.2613(8) 0.213(11) Uani 1 1 d . . .
H7A H 0.4526 1.2092 0.2999 0.320 Uiso 1 1 calc R . .
H7B H 0.4327 1.1872 0.2303 0.320 Uiso 1 1 calc R . .
H7C H 0.5202 1.2460 0.2504 0.320 Uiso 1 1 calc R . .
C8 C 0.5331(11) 1.1153(10) 0.2664(5) 0.122(5) Uani 1 1 d . . .
H8A H 0.4930 1.0692 0.2845 0.146 Uiso 1 1 calc R . .
C9 C 0.6110(13) 1.1251(13) 0.3023(7) 0.198(9) Uani 1 1 d . . .
H9A H 0.6544 1.0841 0.2886 0.296 Uiso 1 1 calc R . .
H9B H 0.5962 1.1134 0.3441 0.296 Uiso 1 1 calc R . .
H9C H 0.6369 1.1846 0.2994 0.296 Uiso 1 1 calc R . .
C10 C 0.4156(13) 0.7960(13) 0.2852(7) 0.204(10) Uani 1 1 d . . .
H10A H 0.3564 0.8197 0.2891 0.306 Uiso 1 1 calc R . .
H10B H 0.4437 0.7913 0.3250 0.306 Uiso 1 1 calc R . .
H10C H 0.4089 0.7383 0.2658 0.306 Uiso 1 1 calc R . .
C11 C 0.4701(11) 0.8518(11) 0.2498(6) 0.132(5) Uani 1 1 d . . .
H11A H 0.4433 0.9097 0.2532 0.159 Uiso 1 1 calc R . .
C12 C 0.5671(12) 0.8679(9) 0.2715(6) 0.144(6) Uani 1 1 d . . .
H12A H 0.5685 0.8862 0.3138 0.217 Uiso 1 1 calc R . .
H12B H 0.5965 0.9136 0.2476 0.217 Uiso 1 1 calc R . .
H12C H 0.5988 0.8143 0.2670 0.217 Uiso 1 1 calc R . .
C13 C 0.2643(12) 0.6770(9) 0.1123(9) 0.195(10) Uani 1 1 d . . .
H13A H 0.3172 0.6508 0.1295 0.292 Uiso 1 1 calc R . .
H13B H 0.2566 0.6594 0.0700 0.292 Uiso 1 1 calc R . .
H13C H 0.2110 0.6575 0.1343 0.292 Uiso 1 1 calc R . .
C14 C 0.2755(9) 0.7642(9) 0.1168(6) 0.108(4) Uani 1 1 d . . .
H14A H 0.3089 0.7663 0.1562 0.130 Uiso 1 1 calc R . .
C15 C 0.2068(10) 0.8226(10) 0.1343(8) 0.148(6) Uani 1 1 d . . .
H15A H 0.1507 0.7888 0.1413 0.222 Uiso 1 1 calc R . .
H15B H 0.1973 0.8639 0.1022 0.222 Uiso 1 1 calc R . .
H15C H 0.2263 0.8544 0.1711 0.222 Uiso 1 1 calc R . .
C16 C 0.5318(10) 0.6337(7) 0.1415(5) 0.112(4) Uani 1 1 d . . .
H16A H 0.4763 0.6149 0.1195 0.168 Uiso 1 1 calc R . .
H16B H 0.5172 0.6674 0.1773 0.168 Uiso 1 1 calc R . .
H16C H 0.5635 0.5826 0.1534 0.168 Uiso 1 1 calc R . .
C17 C 0.5920(7) 0.6906(6) 0.1008(4) 0.073(3) Uani 1 1 d . . .
H17A H 0.6110 0.6524 0.0671 0.088 Uiso 1 1 calc R . .
C18 C 0.6775(9) 0.7310(8) 0.1313(6) 0.116(4) Uani 1 1 d . . .
H18A H 0.7127 0.7641 0.1020 0.174 Uiso 1 1 calc R . .
H18B H 0.7132 0.6849 0.1474 0.174 Uiso 1 1 calc R . .
H18C H 0.6615 0.7700 0.1641 0.174 Uiso 1 1 calc R . .
C19 C 0.4024(11) 0.6657(8) -0.1324(5) 0.134(6) Uani 1 1 d . . .
H19A H 0.3680 0.7112 -0.1505 0.200 Uiso 1 1 calc R . .
H19B H 0.3849 0.6096 -0.1518 0.200 Uiso 1 1 calc R . .
H19C H 0.4666 0.6791 -0.1379 0.200 Uiso 1 1 calc R . .
C20 C 0.3838(7) 0.6615(5) -0.0667(5) 0.077(3) Uani 1 1 d . . .
H20A H 0.3171 0.6577 -0.0628 0.092 Uiso 1 1 calc R . .
C21 C 0.4197(9) 0.5838(6) -0.0339(5) 0.103(4) Uani 1 1 d . . .
H21A H 0.4104 0.5908 0.0093 0.154 Uiso 1 1 calc R . .
H21B H 0.4839 0.5808 -0.0412 0.154 Uiso 1 1 calc R . .
H21C H 0.3877 0.5302 -0.0487 0.154 Uiso 1 1 calc R . .
C22 C 0.7762(9) 0.6986(9) -0.0374(7) 0.126(5) Uani 1 1 d . . .
H22A H 0.7753 0.7180 0.0046 0.189 Uiso 1 1 calc R . .
H22B H 0.7871 0.7489 -0.0630 0.189 Uiso 1 1 calc R . .
H22C H 0.8240 0.6582 -0.0426 0.189 Uiso 1 1 calc R . .
C23 C 0.6861(10) 0.6527(9) -0.0550(8) 0.125(5) Uani 1 1 d . . .
H23A H 0.6801 0.6034 -0.0265 0.150 Uiso 1 1 calc R . .
C24 C 0.6767(12) 0.6113(12) -0.1138(8) 0.183(8) Uani 1 1 d . . .
H24A H 0.6166 0.5830 -0.1186 0.274 Uiso 1 1 calc R . .
H24B H 0.7217 0.5677 -0.1178 0.274 Uiso 1 1 calc R . .
H24C H 0.6856 0.6551 -0.1447 0.274 Uiso 1 1 calc R . .
C25 C 0.908(2) 0.922(2) 0.0918(15) 0.36(3) Uani 1 1 d . . .
H25A H 0.9678 0.9152 0.0754 0.547 Uiso 1 1 calc R . .
H25B H 0.8921 0.9827 0.0869 0.547 Uiso 1 1 calc R . .
H25C H 0.8641 0.8833 0.0704 0.547 Uiso 1 1 calc RD . .
C26 C 0.910(2) 0.901(2) 0.1584(15) 0.306(17) Uiso 1 1 d D . .
H26A H 0.9029 0.8381 0.1687 0.367 Uiso 1 1 d RD . .
C27 C 0.843(2) 0.967(3) 0.174(2) 0.47(3) Uani 1 1 d D . .
H27A H 0.8697 0.9775 0.2144 0.709 Uiso 1 1 d R . .
H27B H 0.7819 0.9417 0.1774 0.709 Uiso 1 1 d RD . .
H27C H 0.8419 1.0221 0.1530 0.709 Uiso 1 1 d R . .
C28 C -0.1265(19) 0.1817(17) 0.7048(10) 0.299(17) Uani 1 1 d . . .
H28A H -0.1029 0.2374 0.7222 0.448 Uiso 1 1 calc R . .
H28B H -0.1085 0.1343 0.7303 0.448 Uiso 1 1 calc R . .
H28C H -0.1921 0.1812 0.7020 0.448 Uiso 1 1 calc R . .
C29 C -0.0928(14) 0.1709(11) 0.6485(9) 0.156(7) Uani 1 1 d . . .
H29A H -0.1392 0.1345 0.6251 0.187 Uiso 1 1 calc R . .
C30 C -0.0064(15) 0.1255(12) 0.6431(13) 0.247(13) Uani 1 1 d . . .
H30A H -0.0173 0.0637 0.6514 0.370 Uiso 1 1 calc R . .
H30B H 0.0381 0.1513 0.6720 0.370 Uiso 1 1 calc R . .
H30C H 0.0160 0.1319 0.6023 0.370 Uiso 1 1 calc R . .
C31 C -0.3181(10) 0.1977(9) 0.5396(6) 0.135(6) Uani 1 1 d . . .
H31A H -0.3448 0.1427 0.5541 0.202 Uiso 1 1 calc R . .
H31B H -0.3635 0.2412 0.5387 0.202 Uiso 1 1 calc R . .
H31C H -0.2683 0.2181 0.5665 0.202 Uiso 1 1 calc R . .
C32 C -0.2836(9) 0.1841(8) 0.4770(6) 0.105(4) Uani 1 1 d . . .
H32A H -0.3359 0.1743 0.4485 0.125 Uiso 1 1 calc R . .
C33 C -0.2266(12) 0.1130(10) 0.4712(9) 0.174(8) Uani 1 1 d . . .
H33A H -0.2084 0.1072 0.4294 0.261 Uiso 1 1 calc R . .
H33B H -0.2591 0.0593 0.4831 0.261 Uiso 1 1 calc R . .
H33C H -0.1732 0.1237 0.4972 0.261 Uiso 1 1 calc R . .
C34 C 0.3915(9) 0.5650(10) 0.5130(7) 0.139(5) Uani 1 1 d . . .
H34A H 0.3777 0.5078 0.4942 0.208 Uiso 1 1 calc R . .
H34B H 0.4566 0.5765 0.5157 0.208 Uiso 1 1 calc R . .
H34C H 0.3647 0.6097 0.4887 0.208 Uiso 1 1 calc R . .
C35 C 0.3547(8) 0.5667(11) 0.5730(7) 0.123(5) Uani 1 1 d . . .
H35A H 0.3708 0.5087 0.5879 0.148 Uiso 1 1 calc R . .
C36 C 0.3899(10) 0.6233(11) 0.6213(7) 0.170(7) Uani 1 1 d . . .
H36A H 0.4515 0.6091 0.6313 0.255 Uiso 1 1 calc R . .
H36B H 0.3525 0.6154 0.6566 0.255 Uiso 1 1 calc R . .
H36C H 0.3895 0.6839 0.6087 0.255 Uiso 1 1 calc R . .
C37 C 0.1266(10) 0.3407(8) 0.7247(6) 0.124(5) Uani 1 1 d . . .
H37A H 0.0632 0.3367 0.7122 0.186 Uiso 1 1 calc R . .
H37B H 0.1327 0.3207 0.7660 0.186 Uiso 1 1 calc R . .
H37C H 0.1605 0.3042 0.6980 0.186 Uiso 1 1 calc R . .
C38 C 0.1635(7) 0.4359(8) 0.7213(4) 0.085(3) Uani 1 1 d . . .
H38A H 0.1324 0.4703 0.7522 0.102 Uiso 1 1 calc R . .
C39 C 0.2647(8) 0.4504(10) 0.7332(6) 0.127(5) Uani 1 1 d . . .
H39A H 0.2831 0.5112 0.7259 0.190 Uiso 1 1 calc R . .
H39B H 0.2968 0.4125 0.7064 0.190 Uiso 1 1 calc R . .
H39C H 0.2788 0.4368 0.7750 0.190 Uiso 1 1 calc R . .
C40 C 0.2698(10) 0.2123(9) 0.5973(7) 0.131(5) Uani 1 1 d . . .
H40A H 0.2105 0.2048 0.5776 0.196 Uiso 1 1 calc R . .
H40B H 0.2629 0.2164 0.6409 0.196 Uiso 1 1 calc R . .
H40C H 0.3050 0.1624 0.5874 0.196 Uiso 1 1 calc R . .
C41 C 0.3174(9) 0.2943(10) 0.5758(7) 0.120(4) Uani 1 1 d . . .
H41A H 0.3192 0.2893 0.5310 0.144 Uiso 1 1 calc R . .
C42 C 0.4138(9) 0.3127(10) 0.5985(8) 0.145(6) Uani 1 1 d . . .
H42A H 0.4418 0.3605 0.5760 0.217 Uiso 1 1 calc R . .
H42B H 0.4476 0.2606 0.5930 0.217 Uiso 1 1 calc R . .
H42C H 0.4138 0.3288 0.6413 0.217 Uiso 1 1 calc R . .
C43 C 0.191(2) 0.184(2) 0.3696(9) 0.35(2) Uani 1 1 d . . .
H43A H 0.1631 0.1377 0.3433 0.528 Uiso 1 1 calc R . .
H43B H 0.2555 0.1888 0.3629 0.528 Uiso 1 1 calc R . .
H43C H 0.1645 0.2389 0.3606 0.528 Uiso 1 1 calc R . .
C44 C 0.1743(11) 0.1615(9) 0.4343(7) 0.125(5) Uani 1 1 d . . .
H44A H 0.2331 0.1578 0.4562 0.150 Uiso 1 1 calc R . .
C45 C 0.1251(18) 0.0836(11) 0.4385(16) 0.33(2) Uani 1 1 d . . .
H45A H 0.1148 0.0712 0.4809 0.499 Uiso 1 1 calc R . .
H45B H 0.1582 0.0370 0.4205 0.499 Uiso 1 1 calc R . .
H45C H 0.0674 0.0872 0.4173 0.499 Uiso 1 1 calc R . .
C46 C -0.1846(10) 0.2953(10) 0.2679(6) 0.146(6) Uani 1 1 d . . .
H46A H -0.2369 0.3296 0.2746 0.220 Uiso 1 1 calc R . .
H46B H -0.2024 0.2441 0.2428 0.220 Uiso 1 1 calc R . .
H46C H -0.1384 0.3308 0.2477 0.220 Uiso 1 1 calc R . .
C47 C -0.1472(9) 0.2660(8) 0.3283(5) 0.100(4) Uani 1 1 d . . .
H47A H -0.1976 0.2331 0.3481 0.120 Uiso 1 1 calc R . .
C48 C -0.0696(11) 0.2047(10) 0.3256(8) 0.151(6) Uani 1 1 d . . .
H48A H -0.0569 0.1834 0.3658 0.226 Uiso 1 1 calc R . .
H48B H -0.0161 0.2363 0.3107 0.226 Uiso 1 1 calc R . .
H48C H -0.0865 0.1555 0.2985 0.226 Uiso 1 1 calc R . .
C49 C 0.0760(11) 0.3607(11) 0.2067(7) 0.154(7) Uani 1 1 d . . .
H49A H 0.0310 0.3120 0.2061 0.230 Uiso 1 1 calc R . .
H49B H 0.1229 0.3507 0.2368 0.230 Uiso 1 1 calc R . .
H49C H 0.1028 0.3657 0.1671 0.230 Uiso 1 1 calc R . .
C50 C 0.0334(8) 0.4406(9) 0.2216(5) 0.092(3) Uani 1 1 d . . .
H50A H -0.0173 0.4462 0.1922 0.111 Uiso 1 1 calc R . .
C51 C 0.0941(10) 0.5234(9) 0.2185(6) 0.135(5) Uani 1 1 d . . .
H51A H 0.0576 0.5742 0.2210 0.202 Uiso 1 1 calc R . .
H51B H 0.1259 0.5237 0.1805 0.202 Uiso 1 1 calc R . .
H51C H 0.1377 0.5253 0.2520 0.202 Uiso 1 1 calc R . .
C52 C 0.3460(19) 0.4038(18) 0.3058(15) 0.33(2) Uani 1 1 d . . .
H52A H 0.4108 0.3977 0.3033 0.499 Uiso 1 1 calc R . .
H52B H 0.3202 0.4085 0.2653 0.499 Uiso 1 1 calc R . .
H52C H 0.3183 0.3527 0.3251 0.499 Uiso 1 1 calc R . .
C53 C 0.3311(12) 0.4729(15) 0.3371(9) 0.171(8) Uani 1 1 d . . .
H53A H 0.3701 0.4655 0.3735 0.205 Uiso 1 1 calc R . .
C54 C 0.3625(18) 0.5572(19) 0.3177(14) 0.37(2) Uani 1 1 d . . .
H54A H 0.4038 0.5508 0.2845 0.548 Uiso 1 1 calc R . .
H54B H 0.3938 0.5888 0.3512 0.548 Uiso 1 1 calc R . .
H54C H 0.3114 0.5895 0.3042 0.548 Uiso 1 1 calc R . .
O1 O 0.4676(3) 0.8831(3) 0.0193(2) 0.0456(12) Uani 1 1 d . . .
O2 O 0.4200(4) 0.9784(3) 0.1198(2) 0.0548(14) Uani 1 1 d . . .
O3 O 0.5485(4) 0.8653(3) -0.0916(2) 0.0527(13) Uani 1 1 d . . .
O4 O 0.6509(4) 0.8806(3) 0.0023(2) 0.0529(13) Uani 1 1 d . . .
O5 O 0.5832(4) 0.9395(3) 0.1140(2) 0.0549(14) Uani 1 1 d . . .
O6 O 0.6978(4) 1.0378(3) -0.0162(2) 0.0520(13) Uani 1 1 d . . .
O7 O 0.6364(4) 1.0905(3) 0.0835(2) 0.0555(14) Uani 1 1 d . . .
O8 O 0.2548(4) 1.0829(4) 0.1190(3) 0.0732(17) Uani 1 1 d . . .
O9 O 0.2341(4) 0.7934(4) -0.0271(3) 0.0708(17) Uani 1 1 d . . .
O10 O 0.5488(4) 1.0882(4) 0.2055(3) 0.0727(18) Uani 1 1 d . . .
O11 O 0.4681(4) 0.8314(4) 0.1862(3) 0.0698(17) Uani 1 1 d . . .
O12 O 0.3485(4) 0.8060(3) 0.0816(3) 0.0654(16) Uani 1 1 d . . .
O13 O 0.5398(4) 0.7606(3) 0.0734(3) 0.0631(16) Uani 1 1 d . . .
O14 O 0.4181(4) 0.7452(3) -0.0358(2) 0.0578(15) Uani 1 1 d . . .
O15 O 0.6114(4) 0.7068(3) -0.0401(3) 0.0684(17) Uani 1 1 d . . .
O16 O 0.7836(4) 0.9584(4) 0.0962(3) 0.0799(19) Uani 1 1 d . . .
O17 O 0.0768(4) 0.3499(4) 0.5634(3) 0.0653(16) Uani 1 1 d . . .
O18 O 0.0871(3) 0.5311(3) 0.5613(2) 0.0530(14) Uani 1 1 d . . .
O19 O -0.0465(4) 0.3094(3) 0.4870(3) 0.0616(15) Uani 1 1 d . . .
O20 O 0.1631(4) 0.6035(4) 0.4576(2) 0.0602(15) Uani 1 1 d . . .
O21 O 0.1769(4) 0.4234(4) 0.4837(2) 0.0624(15) Uani 1 1 d . . .
O22 O 0.0517(4) 0.5519(4) 0.3755(2) 0.0598(15) Uani 1 1 d . . .
O23 O 0.0657(4) 0.3898(4) 0.3984(2) 0.0630(15) Uani 1 1 d . . .
O24 O -0.0804(5) 0.2510(4) 0.6167(3) 0.086(2) Uani 1 1 d . . .
O25 O -0.2322(5) 0.2644(4) 0.4605(3) 0.082(2) Uani 1 1 d . . .
O26 O 0.2553(4) 0.5550(4) 0.5687(3) 0.0745(18) Uani 1 1 d . . .
O27 O 0.1385(4) 0.4704(4) 0.6605(2) 0.0645(16) Uani 1 1 d . . .
O28 O 0.2656(4) 0.3703(4) 0.5902(3) 0.0772(18) Uani 1 1 d . . .
O29 O 0.1274(5) 0.2293(4) 0.4592(3) 0.089(2) Uani 1 1 d . . .
O30 O -0.1208(4) 0.3414(4) 0.3687(3) 0.0700(17) Uani 1 1 d . . .
O31 O -0.0048(4) 0.4328(4) 0.2804(3) 0.0702(17) Uani 1 1 d . . .
O32 O 0.2430(5) 0.4867(5) 0.3644(3) 0.087(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O11 1.766(6) . ?
Ti1 O1 1.977(5) . ?
Ti1 O13 1.980(6) . ?
Ti1 O12 1.987(6) . ?
Ti1 O5 1.995(5) . ?
Ti1 O2 2.013(5) . ?
Ti1 Ti3 3.086(2) . ?
Ti1 Ti2 3.091(2) . ?
Ti1 Ti6 3.095(2) . ?
Ti2 O15 1.759(6) . ?
Ti2 O1 1.964(5) . ?
Ti2 O14 1.988(6) . ?
Ti2 O3 1.997(5) . ?
Ti2 O4 2.008(5) . ?
Ti2 O13 2.020(6) . ?
Ti2 Ti5 3.074(2) 2_675 ?
Ti2 Ti6 3.099(2) . ?
Ti3 O10 1.741(6) . ?
Ti3 O7 1.899(6) . ?
Ti3 O3 1.903(5) 2_675 ?
Ti3 O2 1.960(5) . ?
Ti3 O5 1.973(5) . ?
Ti3 Ti5 2.960(2) . ?
Ti3 Ti4 2.966(2) . ?
Ti4 O16 1.730(6) . ?
Ti4 O4 1.897(5) . ?
Ti4 O5 1.898(6) . ?
Ti4 O6 1.969(5) . ?
Ti4 O7 1.969(5) . ?
Ti4 Ti5 2.969(2) 2_675 ?
Ti4 Ti6 3.074(2) 2_675 ?
Ti5 O8 1.737(7) . ?
Ti5 O2 1.890(6) . ?
Ti5 O6 1.911(5) 2_675 ?
Ti5 O4 1.968(5) 2_675 ?
Ti5 O3 1.969(5) 2_675 ?
Ti5 Ti4 2.969(2) 2_675 ?
Ti5 Ti2 3.074(2) 2_675 ?
Ti6 O9 1.755(6) . ?
Ti6 O1 1.971(5) . ?
Ti6 O14 1.989(6) . ?
Ti6 O6 1.995(5) 2_675 ?
Ti6 O7 2.001(5) 2_675 ?
Ti6 O12 2.014(6) . ?
Ti6 Ti4 3.074(2) 2_675 ?
Ti7 O29 1.727(7) . ?
Ti7 O19 1.890(6) . ?
Ti7 O23 1.901(6) . ?
Ti7 O21 1.955(6) . ?
Ti7 O17 1.985(6) . ?
Ti7 Ti10 2.960(2) . ?
Ti7 Ti12 2.965(3) . ?
Ti7 Ti8 3.079(3) . ?
Ti8 O28 1.759(7) . ?
Ti8 O18 1.959(6) . ?
Ti8 O27 1.989(6) . ?
Ti8 O26 1.990(6) . ?
Ti8 O17 2.000(6) . ?
Ti8 O21 2.033(6) . ?
Ti8 Ti9 3.081(3) 2_566 ?
Ti8 Ti11 3.082(2) 2_566 ?
Ti9 O31 1.766(6) . ?
Ti9 O18 1.966(5) 2_566 ?
Ti9 O23 1.994(6) . ?
Ti9 O30 1.997(6) . ?
Ti9 O22 2.004(6) . ?
Ti9 O27 2.013(6) 2_566 ?
Ti9 Ti10 3.066(2) . ?
Ti9 Ti8 3.081(3) 2_566 ?
Ti9 Ti11 3.097(2) . ?
Ti10 O32 1.722(7) . ?
Ti10 O21 1.892(6) . ?
Ti10 O20 1.910(6) . ?
Ti10 O22 1.968(6) . ?
Ti10 O23 1.979(6) . ?
Ti10 Ti12 2.972(3) 2_566 ?
Ti11 O25 1.738(6) . ?
Ti11 O18 1.961(5) 2_566 ?
Ti11 O30 1.992(6) . ?
Ti11 O20 1.994(6) 2_566 ?
Ti11 O26 1.996(7) 2_566 ?
Ti11 O19 2.007(6) . ?
Ti11 Ti12 3.065(2) . ?
Ti11 Ti8 3.082(2) 2_566 ?
Ti12 O24 1.736(6) . ?
Ti12 O17 1.892(6) . ?
Ti12 O22 1.904(6) 2_566 ?
Ti12 O19 1.967(6) . ?
Ti12 O20 1.976(6) 2_566 ?
Ti12 Ti10 2.972(3) 2_566 ?
Cu1 Cl2 2.180(4) . ?
Cu1 Cl3 2.182(4) . ?
Cu1 Cl1 2.301(4) 2_765 ?
Cu1 Cl1 2.316(4) . ?
Cu1 Cu1 3.402(4) 2_765 ?
Cu2 Cl5 2.182(4) . ?
Cu2 Cl6 2.198(4) . ?
Cu2 Cl4 2.301(4) . ?
Cu2 Cl4 2.324(4) 2_656 ?
Cu2 Cu2 3.335(4) 2_656 ?
Cl1 Cu1 2.301(4) 2_765 ?
Cl4 Cu2 2.324(4) 2_656 ?
C1 C2 1.31(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O8 1.401(17) . ?
C2 C3 1.460(18) . ?
C2 H2A 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.36(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.40(2) . ?
C5 O9 1.417(14) . ?
C5 H5A 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.50(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.370(19) . ?
C8 O10 1.410(12) . ?
C8 H8A 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.386(17) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O11 1.416(13) . ?
C11 C12 1.493(19) . ?
C11 H11A 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.319(16) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.427(17) . ?
C14 O12 1.451(11) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.511(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O13 1.467(10) . ?
C17 C18 1.500(14) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.468(14) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O14 1.481(9) . ?
C20 C21 1.500(13) . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.494(17) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.420(18) . ?
C23 O15 1.439(13) . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.50(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.472(15) . ?
C26 H26A 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.34(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O24 1.411(15) . ?
C29 C30 1.48(2) . ?
C29 H29A 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.482(17) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.402(18) . ?
C32 O25 1.447(11) . ?
C32 H32A 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.427(17) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.416(18) . ?
C35 O26 1.456(12) . ?
C35 H35A 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.511(15) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O27 1.480(10) . ?
C38 C39 1.501(14) . ?
C38 H38A 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.476(17) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O28 1.444(14) . ?
C41 C42 1.495(18) . ?
C41 H41A 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.48(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.35(2) . ?
C44 O29 1.375(13) . ?
C44 H44A 0.9800 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.501(17) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O30 1.458(12) . ?
C47 C48 1.504(18) . ?
C47 H47A 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.425(16) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 O31 1.415(11) . ?
C50 C51 1.496(15) . ?
C50 H50A 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.27(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.40(3) . ?
C53 O32 1.457(16) . ?
C53 H53A 0.9800 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
O3 Ti3 1.903(5) 2_675 ?
O3 Ti5 1.969(5) 2_675 ?
O4 Ti5 1.968(5) 2_675 ?
O6 Ti5 1.911(5) 2_675 ?
O6 Ti6 1.995(5) 2_675 ?
O7 Ti6 2.001(5) 2_675 ?
O18 Ti11 1.961(5) 2_566 ?
O18 Ti9 1.966(5) 2_566 ?
O20 Ti12 1.976(6) 2_566 ?
O20 Ti11 1.994(6) 2_566 ?
O22 Ti12 1.904(6) 2_566 ?
O26 Ti11 1.996(7) 2_566 ?
O27 Ti9 2.013(6) 2_566 ?

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
O11 Ti1 O1 176.4(2) . . ?
O11 Ti1 O13 101.6(3) . . ?
O1 Ti1 O13 77.9(2) . . ?
O11 Ti1 O12 98.9(3) . . ?
O1 Ti1 O12 77.7(2) . . ?
O13 Ti1 O12 95.0(2) . . ?
O11 Ti1 O5 96.5(3) . . ?
O1 Ti1 O5 87.1(2) . . ?
O13 Ti1 O5 92.1(2) . . ?
O12 Ti1 O5 161.4(2) . . ?
O11 Ti1 O2 94.9(3) . . ?
O1 Ti1 O2 86.2(2) . . ?
O13 Ti1 O2 161.2(2) . . ?
O12 Ti1 O2 91.1(2) . . ?
O5 Ti1 O2 77.1(2) . . ?
O11 Ti1 Ti3 95.9(2) . . ?
O1 Ti1 Ti3 87.15(14) . . ?
O13 Ti1 Ti3 129.55(18) . . ?
O12 Ti1 Ti3 128.53(18) . . ?
O5 Ti1 Ti3 38.68(16) . . ?
O2 Ti1 Ti3 38.42(15) . . ?
O11 Ti1 Ti2 141.5(2) . . ?
O1 Ti1 Ti2 38.18(15) . . ?
O13 Ti1 Ti2 39.88(16) . . ?
O12 Ti1 Ti2 88.08(18) . . ?
O5 Ti1 Ti2 86.46(16) . . ?
O2 Ti1 Ti2 122.97(16) . . ?
Ti3 Ti1 Ti2 109.25(6) . . ?
O11 Ti1 Ti6 138.3(2) . . ?
O1 Ti1 Ti6 38.28(14) . . ?
O13 Ti1 Ti6 88.50(17) . . ?
O12 Ti1 Ti6 39.63(16) . . ?
O5 Ti1 Ti6 123.72(16) . . ?
O2 Ti1 Ti6 85.01(16) . . ?
Ti3 Ti1 Ti6 108.54(6) . . ?
Ti2 Ti1 Ti6 60.12(5) . . ?
O15 Ti2 O1 173.9(2) . . ?
O15 Ti2 O14 102.2(3) . . ?
O1 Ti2 O14 76.7(2) . . ?
O15 Ti2 O3 98.7(3) . . ?
O1 Ti2 O3 87.3(2) . . ?
O14 Ti2 O3 92.0(2) . . ?
O15 Ti2 O4 95.6(3) . . ?
O1 Ti2 O4 86.3(2) . . ?
O14 Ti2 O4 160.6(2) . . ?
O3 Ti2 O4 77.7(2) . . ?
O15 Ti2 O13 97.0(3) . . ?
O1 Ti2 O13 77.2(2) . . ?
O14 Ti2 O13 94.5(2) . . ?
O3 Ti2 O13 161.4(2) . . ?
O4 Ti2 O13 90.8(2) . . ?
O15 Ti2 Ti5 98.2(2) . 2_675 ?
O1 Ti2 Ti5 86.94(14) . 2_675 ?
O14 Ti2 Ti5 129.22(17) . 2_675 ?
O3 Ti2 Ti5 38.85(15) . 2_675 ?
O4 Ti2 Ti5 38.90(15) . 2_675 ?
O13 Ti2 Ti5 128.50(17) . 2_675 ?
O15 Ti2 Ti1 135.8(2) . . ?
O1 Ti2 Ti1 38.48(14) . . ?
O14 Ti2 Ti1 87.25(17) . . ?
O3 Ti2 Ti1 124.27(16) . . ?
O4 Ti2 Ti1 85.23(16) . . ?
O13 Ti2 Ti1 38.93(16) . . ?
Ti5 Ti2 Ti1 108.81(6) 2_675 . ?
O15 Ti2 Ti6 141.1(2) . . ?
O1 Ti2 Ti6 38.11(14) . . ?
O14 Ti2 Ti6 38.84(15) . . ?
O3 Ti2 Ti6 86.41(17) . . ?
O4 Ti2 Ti6 123.10(16) . . ?
O13 Ti2 Ti6 87.69(18) . . ?
Ti5 Ti2 Ti6 108.94(6) 2_675 . ?
Ti1 Ti2 Ti6 60.01(6) . . ?
O10 Ti3 O7 109.9(3) . . ?
O10 Ti3 O3 108.3(3) . 2_675 ?
O7 Ti3 O3 96.2(2) . 2_675 ?
O10 Ti3 O2 109.9(3) . . ?
O7 Ti3 O2 139.2(2) . . ?
O3 Ti3 O2 79.5(2) 2_675 . ?
O10 Ti3 O5 110.3(3) . . ?
O7 Ti3 O5 79.5(2) . . ?
O3 Ti3 O5 140.3(2) 2_675 . ?
O2 Ti3 O5 78.8(2) . . ?
O10 Ti3 Ti5 119.3(2) . . ?
O7 Ti3 Ti5 121.61(17) . . ?
O3 Ti3 Ti5 40.97(16) 2_675 . ?
O2 Ti3 Ti5 38.92(16) . . ?
O5 Ti3 Ti5 108.74(17) . . ?
O10 Ti3 Ti4 120.6(2) . . ?
O7 Ti3 Ti4 40.82(16) . . ?
O3 Ti3 Ti4 122.09(17) 2_675 . ?
O2 Ti3 Ti4 108.27(17) . . ?
O5 Ti3 Ti4 39.07(16) . . ?
Ti5 Ti3 Ti4 119.14(7) . . ?
O10 Ti3 Ti1 114.9(2) . . ?
O7 Ti3 Ti1 112.56(17) . . ?
O3 Ti3 Ti1 113.40(16) 2_675 . ?
O2 Ti3 Ti1 39.66(16) . . ?
O5 Ti3 Ti1 39.20(16) . . ?
Ti5 Ti3 Ti1 73.64(6) . . ?
Ti4 Ti3 Ti1 73.01(6) . . ?
O16 Ti4 O4 110.1(3) . . ?
O16 Ti4 O5 109.5(3) . . ?
O4 Ti4 O5 95.1(2) . . ?
O16 Ti4 O6 109.8(3) . . ?
O4 Ti4 O6 79.7(2) . . ?
O5 Ti4 O6 139.7(2) . . ?
O16 Ti4 O7 109.7(3) . . ?
O4 Ti4 O7 139.2(2) . . ?
O5 Ti4 O7 79.6(2) . . ?
O6 Ti4 O7 79.1(2) . . ?
O16 Ti4 Ti3 120.0(2) . . ?
O4 Ti4 Ti3 120.73(18) . . ?
O5 Ti4 Ti3 40.92(16) . . ?
O6 Ti4 Ti3 108.64(17) . . ?
O7 Ti4 Ti3 39.06(16) . . ?
O16 Ti4 Ti5 120.6(2) . 2_675 ?
O4 Ti4 Ti5 40.69(16) . 2_675 ?
O5 Ti4 Ti5 120.76(17) . 2_675 ?
O6 Ti4 Ti5 39.34(14) . 2_675 ?
O7 Ti4 Ti5 108.56(16) . 2_675 ?
Ti3 Ti4 Ti5 118.45(7) . 2_675 ?
O16 Ti4 Ti6 115.2(2) . 2_675 ?
O4 Ti4 Ti6 112.40(16) . 2_675 ?
O5 Ti4 Ti6 112.72(17) . 2_675 ?
O6 Ti4 Ti6 39.45(15) . 2_675 ?
O7 Ti4 Ti6 39.64(16) . 2_675 ?
Ti3 Ti4 Ti6 73.20(6) . 2_675 ?
Ti5 Ti4 Ti6 73.10(6) 2_675 2_675 ?
O8 Ti5 O2 109.2(3) . . ?
O8 Ti5 O6 109.6(3) . 2_675 ?
O2 Ti5 O6 95.5(2) . 2_675 ?
O8 Ti5 O4 111.0(3) . 2_675 ?
O2 Ti5 O4 138.8(2) . 2_675 ?
O6 Ti5 O4 79.4(2) 2_675 2_675 ?
O8 Ti5 O3 108.8(3) . 2_675 ?
O2 Ti5 O3 79.6(2) . 2_675 ?
O6 Ti5 O3 140.6(2) 2_675 2_675 ?
O4 Ti5 O3 79.3(2) 2_675 2_675 ?
O8 Ti5 Ti3 119.2(2) . . ?
O2 Ti5 Ti3 40.64(16) . . ?
O6 Ti5 Ti3 121.67(18) 2_675 . ?
O4 Ti5 Ti3 108.60(17) 2_675 . ?
O3 Ti5 Ti3 39.33(15) 2_675 . ?
O8 Ti5 Ti4 121.0(2) . 2_675 ?
O2 Ti5 Ti4 120.63(17) . 2_675 ?
O6 Ti5 Ti4 40.80(15) 2_675 2_675 ?
O4 Ti5 Ti4 38.94(15) 2_675 2_675 ?
O3 Ti5 Ti4 109.22(16) 2_675 2_675 ?
Ti3 Ti5 Ti4 118.95(7) . 2_675 ?
O8 Ti5 Ti2 115.2(2) . 2_675 ?
O2 Ti5 Ti2 112.32(17) . 2_675 ?
O6 Ti5 Ti2 113.22(16) 2_675 2_675 ?
O4 Ti5 Ti2 39.85(15) 2_675 2_675 ?
O3 Ti5 Ti2 39.52(15) 2_675 2_675 ?
Ti3 Ti5 Ti2 73.14(6) . 2_675 ?
Ti4 Ti5 Ti2 73.65(6) 2_675 2_675 ?
O9 Ti6 O1 173.4(3) . . ?
O9 Ti6 O14 98.4(3) . . ?
O1 Ti6 O14 76.6(2) . . ?
O9 Ti6 O6 97.6(3) . 2_675 ?
O1 Ti6 O6 88.1(2) . 2_675 ?
O14 Ti6 O6 161.8(2) . 2_675 ?
O9 Ti6 O7 97.5(3) . 2_675 ?
O1 Ti6 O7 87.0(2) . 2_675 ?
O14 Ti6 O7 91.4(2) . 2_675 ?
O6 Ti6 O7 77.7(2) 2_675 2_675 ?
O9 Ti6 O12 99.1(3) . . ?
O1 Ti6 O12 77.2(2) . . ?
O14 Ti6 O12 94.1(2) . . ?
O6 Ti6 O12 92.1(2) 2_675 . ?
O7 Ti6 O12 161.5(2) 2_675 . ?
O9 Ti6 Ti4 98.9(2) . 2_675 ?
O1 Ti6 Ti4 87.64(14) . 2_675 ?
O14 Ti6 Ti4 129.01(17) . 2_675 ?
O6 Ti6 Ti4 38.85(15) 2_675 2_675 ?
O7 Ti6 Ti4 38.89(16) 2_675 2_675 ?
O12 Ti6 Ti4 129.51(18) . 2_675 ?
O9 Ti6 Ti1 138.1(2) . . ?
O1 Ti6 Ti1 38.42(14) . . ?
O14 Ti6 Ti1 87.12(17) . . ?
O6 Ti6 Ti1 86.93(16) 2_675 . ?
O7 Ti6 Ti1 123.99(16) 2_675 . ?
O12 Ti6 Ti1 39.00(16) . . ?
Ti4 Ti6 Ti1 109.59(6) 2_675 . ?
O9 Ti6 Ti2 137.2(2) . . ?
O1 Ti6 Ti2 37.95(14) . . ?
O14 Ti6 Ti2 38.82(15) . . ?
O6 Ti6 Ti2 124.60(16) 2_675 . ?
O7 Ti6 Ti2 85.87(17) 2_675 . ?
O12 Ti6 Ti2 87.39(19) . . ?
Ti4 Ti6 Ti2 109.23(6) 2_675 . ?
Ti1 Ti6 Ti2 59.87(6) . . ?
O29 Ti7 O19 109.1(3) . . ?
O29 Ti7 O23 109.3(3) . . ?
O19 Ti7 O23 95.8(3) . . ?
O29 Ti7 O21 109.9(3) . . ?
O19 Ti7 O21 139.9(3) . . ?
O23 Ti7 O21 79.8(2) . . ?
O29 Ti7 O17 108.6(3) . . ?
O19 Ti7 O17 79.3(2) . . ?
O23 Ti7 O17 141.2(3) . . ?
O21 Ti7 O17 80.0(2) . . ?
O29 Ti7 Ti10 120.3(3) . . ?
O19 Ti7 Ti10 121.71(18) . . ?
O23 Ti7 Ti10 41.27(17) . . ?
O21 Ti7 Ti10 38.92(17) . . ?
O17 Ti7 Ti10 109.69(18) . . ?
O29 Ti7 Ti12 119.1(3) . . ?
O19 Ti7 Ti12 40.73(17) . . ?
O23 Ti7 Ti12 122.07(19) . . ?
O21 Ti7 Ti12 109.20(18) . . ?
O17 Ti7 Ti12 38.97(18) . . ?
Ti10 Ti7 Ti12 119.63(8) . . ?
O29 Ti7 Ti8 114.4(3) . . ?
O19 Ti7 Ti8 112.57(19) . . ?
O23 Ti7 Ti8 114.11(18) . . ?
O21 Ti7 Ti8 40.39(16) . . ?
O17 Ti7 Ti8 39.59(17) . . ?
Ti10 Ti7 Ti8 74.11(6) . . ?
Ti12 Ti7 Ti8 73.11(6) . . ?
O28 Ti8 O18 176.1(3) . . ?
O28 Ti8 O27 101.6(3) . . ?
O18 Ti8 O27 78.1(2) . . ?
O28 Ti8 O26 98.8(3) . . ?
O18 Ti8 O26 77.4(2) . . ?
O27 Ti8 O26 94.7(3) . . ?
O28 Ti8 O17 96.6(3) . . ?
O18 Ti8 O17 87.3(2) . . ?
O27 Ti8 O17 91.9(2) . . ?
O26 Ti8 O17 161.7(2) . . ?
O28 Ti8 O21 94.5(3) . . ?
O18 Ti8 O21 86.4(2) . . ?
O27 Ti8 O21 161.8(2) . . ?
O26 Ti8 O21 91.1(2) . . ?
O17 Ti8 O21 77.8(2) . . ?
O28 Ti8 Ti7 96.1(2) . . ?
O18 Ti8 Ti7 87.06(16) . . ?
O27 Ti8 Ti7 129.87(18) . . ?
O26 Ti8 Ti7 128.43(19) . . ?
O17 Ti8 Ti7 39.24(17) . . ?
O21 Ti8 Ti7 38.54(16) . . ?
O28 Ti8 Ti9 141.5(2) . 2_566 ?
O18 Ti8 Ti9 38.37(16) . 2_566 ?
O27 Ti8 Ti9 39.95(16) . 2_566 ?
O26 Ti8 Ti9 88.0(2) . 2_566 ?
O17 Ti8 Ti9 86.19(18) . 2_566 ?
O21 Ti8 Ti9 123.35(18) . 2_566 ?
Ti7 Ti8 Ti9 109.19(7) . 2_566 ?
O28 Ti8 Ti11 138.0(2) . 2_566 ?
O18 Ti8 Ti11 38.20(15) . 2_566 ?
O27 Ti8 Ti11 88.57(18) . 2_566 ?
O26 Ti8 Ti11 39.44(19) . 2_566 ?
O17 Ti8 Ti11 123.94(18) . 2_566 ?
O21 Ti8 Ti11 85.00(18) . 2_566 ?
Ti7 Ti8 Ti11 108.33(7) . 2_566 ?
Ti9 Ti8 Ti11 60.34(6) 2_566 2_566 ?
O31 Ti9 O18 173.3(3) . 2_566 ?
O31 Ti9 O23 98.6(3) . . ?
O18 Ti9 O23 87.8(2) 2_566 . ?
O31 Ti9 O30 101.2(3) . . ?
O18 Ti9 O30 76.7(2) 2_566 . ?
O23 Ti9 O30 90.9(3) . . ?
O31 Ti9 O22 95.9(3) . . ?
O18 Ti9 O22 87.2(2) 2_566 . ?
O23 Ti9 O22 78.4(2) . . ?
O30 Ti9 O22 161.0(2) . . ?
O31 Ti9 O27 96.6(3) . 2_566 ?
O18 Ti9 O27 77.3(2) 2_566 2_566 ?
O23 Ti9 O27 162.4(2) . 2_566 ?
O30 Ti9 O27 94.7(3) . 2_566 ?
O22 Ti9 O27 91.4(2) . 2_566 ?
O31 Ti9 Ti10 98.4(2) . . ?
O18 Ti9 Ti10 87.71(15) 2_566 . ?
O23 Ti9 Ti10 39.31(16) . . ?
O30 Ti9 Ti10 128.7(2) . . ?
O22 Ti9 Ti10 39.07(16) . . ?
O27 Ti9 Ti10 129.30(18) 2_566 . ?
O31 Ti9 Ti8 135.9(2) . 2_566 ?
O18 Ti9 Ti8 38.19(16) 2_566 2_566 ?
O23 Ti9 Ti8 124.61(18) . 2_566 ?
O30 Ti9 Ti8 87.6(2) . 2_566 ?
O22 Ti9 Ti8 85.86(18) . 2_566 ?
O27 Ti9 Ti8 39.37(16) 2_566 2_566 ?
Ti10 Ti9 Ti8 109.34(7) . 2_566 ?
O31 Ti9 Ti11 140.2(2) . . ?
O18 Ti9 Ti11 37.89(15) 2_566 . ?
O23 Ti9 Ti11 86.23(17) . . ?
O30 Ti9 Ti11 39.00(18) . . ?
O22 Ti9 Ti11 123.67(17) . . ?
O27 Ti9 Ti11 87.71(17) 2_566 . ?
Ti10 Ti9 Ti11 109.21(6) . . ?
Ti8 Ti9 Ti11 59.84(6) 2_566 . ?
O32 Ti10 O21 109.7(3) . . ?
O32 Ti10 O20 109.6(3) . . ?
O21 Ti10 O20 95.1(2) . . ?
O32 Ti10 O22 110.3(3) . . ?
O21 Ti10 O22 139.1(2) . . ?
O20 Ti10 O22 79.6(2) . . ?
O32 Ti10 O23 109.2(3) . . ?
O21 Ti10 O23 79.4(2) . . ?
O20 Ti10 O23 140.3(2) . . ?
O22 Ti10 O23 79.6(2) . . ?
O32 Ti10 Ti7 119.9(3) . . ?
O21 Ti10 Ti7 40.48(17) . . ?
O20 Ti10 Ti7 120.94(17) . . ?
O22 Ti10 Ti7 108.82(17) . . ?
O23 Ti10 Ti7 39.33(16) . . ?
O32 Ti10 Ti12 120.8(3) . 2_566 ?
O21 Ti10 Ti12 120.39(19) . 2_566 ?
O20 Ti10 Ti12 40.93(17) . 2_566 ?
O22 Ti10 Ti12 39.08(17) . 2_566 ?
O23 Ti10 Ti12 109.06(18) . 2_566 ?
Ti7 Ti10 Ti12 118.44(7) . 2_566 ?
O32 Ti10 Ti9 115.2(2) . . ?
O21 Ti10 Ti9 112.31(18) . . ?
O20 Ti10 Ti9 113.16(18) . . ?
O22 Ti10 Ti9 39.92(17) . . ?
O23 Ti10 Ti9 39.66(17) . . ?
Ti7 Ti10 Ti9 73.23(6) . . ?
Ti12 Ti10 Ti9 73.50(6) 2_566 . ?
O25 Ti11 O18 174.0(3) . 2_566 ?
O25 Ti11 O30 98.8(3) . . ?
O18 Ti11 O30 76.9(2) 2_566 . ?
O25 Ti11 O20 96.4(3) . 2_566 ?
O18 Ti11 O20 88.5(2) 2_566 2_566 ?
O30 Ti11 O20 162.2(2) . 2_566 ?
O25 Ti11 O26 99.3(3) . 2_566 ?
O18 Ti11 O26 77.2(2) 2_566 2_566 ?
O30 Ti11 O26 94.4(3) . 2_566 ?
O20 Ti11 O26 92.3(3) 2_566 2_566 ?
O25 Ti11 O19 97.0(3) . . ?
O18 Ti11 O19 87.2(2) 2_566 . ?
O30 Ti11 O19 90.6(3) . . ?
O20 Ti11 O19 78.3(2) 2_566 . ?
O26 Ti11 O19 162.1(2) 2_566 . ?
O25 Ti11 Ti12 97.8(2) . . ?
O18 Ti11 Ti12 88.08(16) 2_566 . ?
O30 Ti11 Ti12 128.5(2) . . ?
O20 Ti11 Ti12 39.26(17) 2_566 . ?
O26 Ti11 Ti12 130.1(2) 2_566 . ?
O19 Ti11 Ti12 39.07(17) . . ?
O25 Ti11 Ti8 138.5(3) . 2_566 ?
O18 Ti11 Ti8 38.14(16) 2_566 2_566 ?
O30 Ti11 Ti8 87.63(19) . 2_566 ?
O20 Ti11 Ti8 87.15(17) 2_566 2_566 ?
O26 Ti11 Ti8 39.29(17) 2_566 2_566 ?
O19 Ti11 Ti8 124.04(16) . 2_566 ?
Ti12 Ti11 Ti8 109.95(7) . 2_566 ?
O25 Ti11 Ti9 137.9(2) . . ?
O18 Ti11 Ti9 38.00(16) 2_566 . ?
O30 Ti11 Ti9 39.12(16) . . ?
O20 Ti11 Ti9 124.99(16) 2_566 . ?
O26 Ti11 Ti9 87.44(18) 2_566 . ?
O19 Ti11 Ti9 85.63(17) . . ?
Ti12 Ti11 Ti9 109.34(6) . . ?
Ti8 Ti11 Ti9 59.82(6) 2_566 . ?
O24 Ti12 O17 108.5(3) . . ?
O24 Ti12 O22 110.2(3) . 2_566 ?
O17 Ti12 O22 95.2(3) . 2_566 ?
O24 Ti12 O19 109.3(3) . . ?
O17 Ti12 O19 79.7(2) . . ?
O22 Ti12 O19 139.7(2) 2_566 . ?
O24 Ti12 O20 110.1(3) . 2_566 ?
O17 Ti12 O20 140.4(2) . 2_566 ?
O22 Ti12 O20 79.6(2) 2_566 2_566 ?
O19 Ti12 O20 79.7(2) . 2_566 ?
O24 Ti12 Ti7 119.4(3) . . ?
O17 Ti12 Ti7 41.30(18) . . ?
O22 Ti12 Ti7 121.07(17) 2_566 . ?
O19 Ti12 Ti7 38.82(17) . . ?
O20 Ti12 Ti7 109.05(17) 2_566 . ?
O24 Ti12 Ti10 121.1(3) . 2_566 ?
O17 Ti12 Ti10 121.06(19) . 2_566 ?
O22 Ti12 Ti10 40.66(17) 2_566 2_566 ?
O19 Ti12 Ti10 109.03(18) . 2_566 ?
O20 Ti12 Ti10 39.30(16) 2_566 2_566 ?
Ti7 Ti12 Ti10 118.74(7) . 2_566 ?
O24 Ti12 Ti11 115.2(2) . . ?
O17 Ti12 Ti11 113.33(18) . . ?
O22 Ti12 Ti11 112.60(18) 2_566 . ?
O19 Ti12 Ti11 40.03(18) . . ?
O20 Ti12 Ti11 39.69(17) 2_566 . ?
Ti7 Ti12 Ti11 73.37(6) . . ?
Ti10 Ti12 Ti11 73.27(6) 2_566 . ?
Cl2 Cu1 Cl3 99.19(17) . . ?
Cl2 Cu1 Cl1 143.91(18) . 2_765 ?
Cl3 Cu1 Cl1 99.40(17) . 2_765 ?
Cl2 Cu1 Cl1 98.31(18) . . ?
Cl3 Cu1 Cl1 142.5(2) . . ?
Cl1 Cu1 Cl1 85.08(15) 2_765 . ?
Cl2 Cu1 Cu1 130.17(15) . 2_765 ?
Cl3 Cu1 Cu1 130.61(14) . 2_765 ?
Cl1 Cu1 Cu1 42.71(11) 2_765 2_765 ?
Cl1 Cu1 Cu1 42.37(10) . 2_765 ?
Cl5 Cu2 Cl6 102.10(17) . . ?
Cl5 Cu2 Cl4 140.04(17) . . ?
Cl6 Cu2 Cl4 97.96(16) . . ?
Cl5 Cu2 Cl4 99.07(16) . 2_656 ?
Cl6 Cu2 Cl4 138.64(16) . 2_656 ?
Cl4 Cu2 Cl4 87.70(14) . 2_656 ?
Cl5 Cu2 Cu2 129.69(15) . 2_656 ?
Cl6 Cu2 Cu2 128.20(14) . 2_656 ?
Cl4 Cu2 Cu2 44.12(10) . 2_656 ?
Cl4 Cu2 Cu2 43.58(10) 2_656 2_656 ?
Cu1 Cl1 Cu1 94.92(15) 2_765 . ?
Cu2 Cl4 Cu2 92.30(14) . 2_656 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 O8 119(2) . . ?
C1 C2 C3 118(2) . . ?
O8 C2 C3 108(2) . . ?
C1 C2 H2A 103.1 . . ?
O8 C2 H2A 103.1 . . ?
C3 C2 H2A 103.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 C5 C6 116.4(19) . . ?
C4 C5 O9 114.7(17) . . ?
C6 C5 O9 109.8(17) . . ?
C4 C5 H5A 104.9 . . ?
C6 C5 H5A 104.9 . . ?
O9 C5 H5A 104.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 O10 113.8(14) . . ?
C9 C8 C7 115.0(16) . . ?
O10 C8 C7 105.4(11) . . ?
C9 C8 H8A 107.4 . . ?
O10 C8 H8A 107.4 . . ?
C7 C8 H8A 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10 C11 O11 115.5(13) . . ?
C10 C11 C12 115.9(14) . . ?
O11 C11 C12 109.3(12) . . ?
C10 C11 H11A 104.9 . . ?
O11 C11 H11A 104.9 . . ?
C12 C11 H11A 104.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C13 C14 C15 125.4(13) . . ?
C13 C14 O12 116.9(13) . . ?
C15 C14 O12 114.1(10) . . ?
C13 C14 H14A 96.4 . . ?
C15 C14 H14A 96.4 . . ?
O12 C14 H14A 96.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O13 C17 C18 109.5(8) . . ?
O13 C17 C16 110.4(9) . . ?
C18 C17 C16 115.0(9) . . ?
O13 C17 H17A 107.2 . . ?
C18 C17 H17A 107.2 . . ?
C16 C17 H17A 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 C20 O14 109.6(8) . . ?
C19 C20 C21 116.0(10) . . ?
O14 C20 C21 109.9(8) . . ?
C19 C20 H20A 107.0 . . ?
O14 C20 H20A 107.0 . . ?
C21 C20 H20A 107.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 O15 113.6(14) . . ?
C24 C23 C22 118.1(13) . . ?
O15 C23 C22 111.3(10) . . ?
C24 C23 H23A 104.0 . . ?
O15 C23 H23A 104.0 . . ?
C22 C23 H23A 104.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C25 94(3) . . ?
C27 C26 H26A 124.3 . . ?
C25 C26 H26A 116.9 . . ?
C26 C27 H27A 92.8 . . ?
C26 C27 H27B 113.0 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 121.0 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28 C29 O24 113.4(18) . . ?
C28 C29 C30 118(2) . . ?
O24 C29 C30 106.3(15) . . ?
C28 C29 H29A 106.2 . . ?
O24 C29 H29A 106.2 . . ?
C30 C29 H29A 106.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 O25 108.3(11) . . ?
C33 C32 C31 114.3(14) . . ?
O25 C32 C31 107.7(10) . . ?
C33 C32 H32A 108.8 . . ?
O25 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C34 124.0(13) . . ?
C36 C35 O26 115.4(12) . . ?
C34 C35 O26 109.6(11) . . ?
C36 C35 H35A 101.1 . . ?
C34 C35 H35A 101.1 . . ?
O26 C35 H35A 101.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O27 C38 C39 110.1(8) . . ?
O27 C38 C37 108.6(9) . . ?
C39 C38 C37 115.1(11) . . ?
O27 C38 H38A 107.6 . . ?
C39 C38 H38A 107.6 . . ?
C37 C38 H38A 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O28 C41 C40 110.4(11) . . ?
O28 C41 C42 108.4(11) . . ?
C40 C41 C42 116.5(13) . . ?
O28 C41 H41A 107.0 . . ?
C40 C41 H41A 107.0 . . ?
C42 C41 H41A 107.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 O29 110.3(17) . . ?
C45 C44 C43 111(2) . . ?
O29 C44 C43 107.0(14) . . ?
C45 C44 H44A 109.4 . . ?
O29 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O30 C47 C46 111.6(11) . . ?
O30 C47 C48 109.3(11) . . ?
C46 C47 C48 116.3(12) . . ?
O30 C47 H47A 106.3 . . ?
C46 C47 H47A 106.3 . . ?
C48 C47 H47A 106.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O31 C50 C49 108.8(11) . . ?
O31 C50 C51 110.5(9) . . ?
C49 C50 C51 115.1(11) . . ?
O31 C50 H50A 107.3 . . ?
C49 C50 H50A 107.3 . . ?
C51 C50 H50A 107.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C52 C53 C54 121(2) . . ?
C52 C53 O32 122(2) . . ?
C54 C53 O32 104.8(19) . . ?
C52 C53 H53A 101.6 . . ?
C54 C53 H53A 101.6 . . ?
O32 C53 H53A 101.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Ti2 O1 Ti6 103.9(2) . . ?
Ti2 O1 Ti1 103.3(2) . . ?
Ti6 O1 Ti1 103.3(2) . . ?
Ti5 O2 Ti3 100.4(2) . . ?
Ti5 O2 Ti1 136.4(3) . . ?
Ti3 O2 Ti1 101.9(3) . . ?
Ti3 O3 Ti5 99.7(2) 2_675 2_675 ?
Ti3 O3 Ti2 134.5(3) 2_675 . ?
Ti5 O3 Ti2 101.6(2) 2_675 . ?
Ti4 O4 Ti5 100.4(2) . 2_675 ?
Ti4 O4 Ti2 136.1(3) . . ?
Ti5 O4 Ti2 101.3(2) 2_675 . ?
Ti4 O5 Ti3 100.0(2) . . ?
Ti4 O5 Ti1 135.4(3) . . ?
Ti3 O5 Ti1 102.1(3) . . ?
Ti5 O6 Ti4 99.9(2) 2_675 . ?
Ti5 O6 Ti6 134.4(3) 2_675 2_675 ?
Ti4 O6 Ti6 101.7(2) . 2_675 ?
Ti3 O7 Ti4 100.1(2) . . ?
Ti3 O7 Ti6 135.0(3) . 2_675 ?
Ti4 O7 Ti6 101.5(3) . 2_675 ?
C2 O8 Ti5 160.7(11) . . ?
C5 O9 Ti6 171.8(9) . . ?
C8 O10 Ti3 162.3(8) . . ?
C11 O11 Ti1 154.1(8) . . ?
C14 O12 Ti1 130.8(7) . . ?
C14 O12 Ti6 127.2(7) . . ?
Ti1 O12 Ti6 101.4(2) . . ?
C17 O13 Ti1 133.7(5) . . ?
C17 O13 Ti2 124.1(5) . . ?
Ti1 O13 Ti2 101.2(2) . . ?
C20 O14 Ti2 131.4(6) . . ?
C20 O14 Ti6 126.2(6) . . ?
Ti2 O14 Ti6 102.3(2) . . ?
C23 O15 Ti2 164.3(7) . . ?
Ti12 O17 Ti7 99.7(3) . . ?
Ti12 O17 Ti8 135.4(3) . . ?
Ti7 O17 Ti8 101.2(3) . . ?
Ti8 O18 Ti11 103.7(2) . 2_566 ?
Ti8 O18 Ti9 103.4(2) . 2_566 ?
Ti11 O18 Ti9 104.1(3) 2_566 2_566 ?
Ti7 O19 Ti12 100.4(3) . . ?
Ti7 O19 Ti11 135.2(3) . . ?
Ti12 O19 Ti11 100.9(3) . . ?
Ti10 O20 Ti12 99.8(2) . 2_566 ?
Ti10 O20 Ti11 134.7(3) . 2_566 ?
Ti12 O20 Ti11 101.1(3) 2_566 2_566 ?
Ti10 O21 Ti7 100.6(3) . . ?
Ti10 O21 Ti8 136.1(3) . . ?
Ti7 O21 Ti8 101.1(2) . . ?
Ti12 O22 Ti10 100.3(3) 2_566 . ?
Ti12 O22 Ti9 135.2(3) 2_566 . ?
Ti10 O22 Ti9 101.0(3) . . ?
Ti7 O23 Ti10 99.4(3) . . ?
Ti7 O23 Ti9 134.7(3) . . ?
Ti10 O23 Ti9 101.0(3) . . ?
C29 O24 Ti12 172.2(10) . . ?
C32 O25 Ti11 169.3(7) . . ?
C35 O26 Ti8 127.9(8) . . ?
C35 O26 Ti11 130.6(8) . 2_566 ?
Ti8 O26 Ti11 101.3(3) . 2_566 ?
C38 O27 Ti8 133.0(6) . . ?
C38 O27 Ti9 126.0(6) . 2_566 ?
Ti8 O27 Ti9 100.7(2) . 2_566 ?
C41 O28 Ti8 153.2(8) . . ?
C44 O29 Ti7 164.3(9) . . ?
C47 O30 Ti11 126.4(6) . . ?
C47 O30 Ti9 131.7(6) . . ?
Ti11 O30 Ti9 101.9(3) . . ?
C50 O31 Ti9 165.7(7) . . ?
C53 O32 Ti10 164.2(10) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        24.83
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.812
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_Ti12-Cu4Br6
_database_code_depnum_ccdc_archive 'CCDC 1434299'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H126 Br6 Cu4 O32 Ti12'
_chemical_formula_weight         2595.97

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'
Br Br -0.6763 1.2805 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.5530(4)
_cell_length_b                   21.6943(3)
_cell_length_c                   21.4667(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.935(2)
_cell_angle_gamma                90.00
_cell_volume                     10036.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15196
_cell_measurement_theta_min      4.0410
_cell_measurement_theta_max      71.1710

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5184
_exptl_absorpt_coefficient_mu    11.883
_exptl_absorpt_correction_T_min  0.13341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            38638
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         68.50
_reflns_number_total             17436
_reflns_number_gt                11054
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17436
_refine_ls_number_parameters     976
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1197
_refine_ls_wR_factor_ref         0.3517
_refine_ls_wR_factor_gt          0.3191
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.08402(9) -0.09476(7) -0.05025(8) 0.0538(5) Uani 1 1 d . . .
Ti1' Ti 0.4807(3) -0.4164(3) 0.8784(3) 0.0491(14) Uiso 0.25 1 d P . .
Ti2 Ti 0.13242(9) 0.00153(7) 0.03532(9) 0.0586(5) Uani 1 1 d . . .
Ti2' Ti 0.3747(3) -0.4607(3) 0.9590(3) 0.0474(13) Uiso 0.25 1 d P . .
Ti3 Ti -0.01188(11) 0.00085(7) -0.14983(7) 0.0624(5) Uani 1 1 d . . .
Ti4 Ti 0.09946(9) 0.06748(7) -0.08790(9) 0.0608(5) Uani 1 1 d . . .
Ti5 Ti 0.05228(9) 0.10723(7) 0.06801(8) 0.0550(4) Uani 1 1 d . . .
Ti6 Ti -0.03190(9) 0.12307(6) -0.07891(7) 0.0518(4) Uani 1 1 d . . .
Ti7 Ti 0.52526(11) -0.63319(9) 0.99120(12) 0.0746(6) Uani 1 1 d . . .
Ti8 Ti 0.57390(11) -0.52437(10) 0.87339(9) 0.0711(6) Uani 1 1 d . . .
Ti9 Ti 0.43733(8) -0.57318(8) 0.90106(8) 0.0546(4) Uani 1 1 d . . .
Ti10 Ti 0.40617(9) -0.59943(9) 1.05905(12) 0.0736(6) Uani 1 1 d . . .
Ti11 Ti 0.35212(10) -0.47918(12) 1.00469(13) 0.0597(6) Uani 0.75 1 d P . .
Ti12 Ti 0.43284(11) -0.43665(11) 0.89697(11) 0.0548(5) Uani 0.75 1 d P . .
Cu1 Cu 0.00955(17) 0.47783(15) -0.07261(15) 0.0695(8) Uani 0.50 1 d P . .
Cu1' Cu 0.07311(16) 0.51148(15) -0.02115(17) 0.0701(8) Uani 0.50 1 d P . .
Cu2 Cu 0.04740(17) 0.45603(15) 0.04721(16) 0.0728(8) Uani 0.50 1 d P . .
Cu2' Cu -0.01942(18) 0.42652(15) -0.00865(16) 0.0724(8) Uani 0.50 1 d P . .
Cu3 Cu 0.5878(6) -0.5162(7) 0.5335(8) 0.222(5) Uani 0.50 1 d P . .
Cu3' Cu 0.4587(11) -0.5209(11) 0.4490(12) 0.345(16) Uani 0.50 1 d P . .
Cu4 Cu 0.4717(10) -0.5396(8) 0.5700(7) 0.255(5) Uani 0.50 1 d PU . .
Cu4' Cu 0.5585(14) -0.5231(19) 0.417(4) 0.85(8) Uani 0.50 1 d P . .
Br1 Br 0.09842(7) 0.54865(7) 0.08271(7) 0.0849(4) Uani 1 1 d . . .
Br2 Br 0.08506(7) 0.40348(6) -0.04236(7) 0.0891(4) Uani 1 1 d . . .
Br3 Br -0.04103(7) 0.41966(6) 0.10199(6) 0.0780(4) Uani 1 1 d . . .
Br4 Br 0.5804(4) -0.4076(3) 0.4874(8) 0.460(9) Uani 1 1 d . . .
Br5 Br 0.5896(8) -0.5762(5) 0.5548(10) 0.370(10) Uani 0.50 1 d PU . .
Br5' Br 0.5149(19) -0.5669(17) 0.5109(19) 0.522(17) Uiso 0.50 1 d P . .
Br6 Br 0.432(2) -0.561(3) 0.6208(14) 1.01(7) Uani 0.50 1 d P . .
Br6' Br 0.5085(14) -0.4401(12) 0.6014(13) 0.418(12) Uiso 0.50 1 d P . .
C1 C -0.1263(12) -0.0757(13) -0.2691(12) 0.156(8) Uani 1 1 d U . .
H1A H -0.1476 -0.0370 -0.2666 0.233 Uiso 1 1 calc R . .
H1B H -0.1332 -0.0991 -0.2319 0.233 Uiso 1 1 calc R . .
H1C H -0.1416 -0.0984 -0.3046 0.233 Uiso 1 1 calc R . .
C2 C -0.0517(10) -0.0633(6) -0.2765(5) 0.099(4) Uani 1 1 d U . .
H2A H -0.0445 -0.0377 -0.3133 0.119 Uiso 1 1 calc R . .
C3 C -0.0167(10) -0.1207(7) -0.2813(9) 0.120(6) Uani 1 1 d . . .
H3A H 0.0267 -0.1115 -0.2852 0.180 Uiso 1 1 calc R . .
H3B H -0.0308 -0.1432 -0.3174 0.180 Uiso 1 1 calc R . .
H3C H -0.0228 -0.1451 -0.2447 0.180 Uiso 1 1 calc R . .
C4 C 0.1576(17) -0.2174(16) -0.1605(15) 0.208(10) Uani 1 1 d U . .
H4A H 0.1183 -0.2373 -0.1544 0.312 Uiso 1 1 calc R . .
H4B H 0.1874 -0.2472 -0.1738 0.312 Uiso 1 1 calc R . .
H4C H 0.1530 -0.1860 -0.1917 0.312 Uiso 1 1 calc R . .
C5 C 0.1784(17) -0.1900(16) -0.1031(17) 0.192(9) Uiso 1 1 d U . .
H5A H 0.1839 -0.2234 -0.0728 0.231 Uiso 1 1 calc R . .
C6 C 0.2415(17) -0.1578(17) -0.1095(18) 0.256(10) Uani 1 1 d U . .
H6A H 0.2709 -0.1861 -0.1265 0.384 Uiso 1 1 calc R . .
H6B H 0.2559 -0.1442 -0.0692 0.384 Uiso 1 1 calc R . .
H6C H 0.2370 -0.1228 -0.1366 0.384 Uiso 1 1 calc R . .
C7 C -0.1506(12) 0.1096(12) -0.2037(10) 0.152(8) Uani 1 1 d U . .
H7A H -0.1648 0.0706 -0.1882 0.228 Uiso 1 1 calc R . .
H7B H -0.1728 0.1196 -0.2414 0.228 Uiso 1 1 calc R . .
H7C H -0.1577 0.1410 -0.1731 0.228 Uiso 1 1 calc R . .
C8 C -0.0844(10) 0.1058(7) -0.2161(7) 0.107(5) Uani 1 1 d U . .
H8A H -0.0792 0.0744 -0.2485 0.129 Uiso 1 1 calc R . .
C9 C -0.0580(10) 0.1631(6) -0.2399(6) 0.113(6) Uani 1 1 d . . .
H9A H -0.0146 0.1574 -0.2472 0.169 Uiso 1 1 calc R . .
H9B H -0.0634 0.1954 -0.2098 0.169 Uiso 1 1 calc R . .
H9C H -0.0787 0.1742 -0.2782 0.169 Uiso 1 1 calc R . .
C10 C -0.1409(16) 0.2724(13) -0.1064(19) 0.25(2) Uani 1 1 d . . .
H10A H -0.1507 0.3148 -0.0982 0.371 Uiso 1 1 calc R . .
H10B H -0.1726 0.2464 -0.0897 0.371 Uiso 1 1 calc R . .
H10C H -0.1387 0.2661 -0.1506 0.371 Uiso 1 1 calc R . .
C11 C -0.0873(8) 0.2587(5) -0.0802(7) 0.094(4) Uani 1 1 d . . .
H11A H -0.0585 0.2823 -0.1058 0.113 Uiso 1 1 calc R . .
C12 C -0.0725(11) 0.2805(6) -0.0198(9) 0.122(7) Uani 1 1 d . . .
H12A H -0.0876 0.3219 -0.0153 0.183 Uiso 1 1 calc R . .
H12B H -0.0284 0.2799 -0.0135 0.183 Uiso 1 1 calc R . .
H12C H -0.0917 0.2545 0.0105 0.183 Uiso 1 1 calc R . .
C13 C 0.0578(19) 0.2711(11) 0.1295(12) 0.24(2) Uani 1 1 d . . .
H13A H 0.0727 0.3088 0.1478 0.357 Uiso 1 1 calc R . .
H13B H 0.0227 0.2566 0.1522 0.357 Uiso 1 1 calc R . .
H13C H 0.0456 0.2785 0.0869 0.357 Uiso 1 1 calc R . .
C14 C 0.1035(14) 0.2280(9) 0.1316(15) 0.175(11) Uani 1 1 d U . .
H14A H 0.0935 0.2165 0.1744 0.210 Uiso 1 1 calc R . .
C15 C 0.1676(19) 0.238(2) 0.1480(19) 0.30(3) Uani 1 1 d U . .
H15A H 0.1724 0.2782 0.1661 0.443 Uiso 1 1 calc R . .
H15B H 0.1923 0.2351 0.1113 0.443 Uiso 1 1 calc R . .
H15C H 0.1809 0.2073 0.1775 0.443 Uiso 1 1 calc R . .
C16 C 0.1110(14) 0.2155(8) -0.1686(9) 0.163(10) Uani 1 1 d . . .
H16A H 0.0840 0.2028 -0.2021 0.244 Uiso 1 1 calc R . .
H16B H 0.1473 0.1898 -0.1677 0.244 Uiso 1 1 calc R . .
H16C H 0.1231 0.2576 -0.1748 0.244 Uiso 1 1 calc R . .
C17 C 0.0782(7) 0.2098(5) -0.1087(7) 0.088(4) Uani 1 1 d . . .
H17A H 0.0417 0.2368 -0.1110 0.105 Uiso 1 1 calc R . .
C18 C 0.1162(11) 0.2286(6) -0.0497(8) 0.126(7) Uani 1 1 d . . .
H18A H 0.0909 0.2245 -0.0136 0.188 Uiso 1 1 calc R . .
H18B H 0.1295 0.2707 -0.0536 0.188 Uiso 1 1 calc R . .
H18C H 0.1519 0.2023 -0.0455 0.188 Uiso 1 1 calc R . .
C19 C 0.2894(14) -0.0692(13) 0.0748(16) 0.185(12) Uani 1 1 d . . .
H19A H 0.2816 -0.0864 0.0342 0.277 Uiso 1 1 calc R . .
H19B H 0.2650 -0.0905 0.1049 0.277 Uiso 1 1 calc R . .
H19C H 0.3327 -0.0735 0.0854 0.277 Uiso 1 1 calc R . .
C20 C 0.2726(8) -0.0033(11) 0.0744(11) 0.127(7) Uani 1 1 d . . .
H20A H 0.2979 0.0155 0.0420 0.152 Uiso 1 1 calc R . .
C21 C 0.285(2) 0.038(2) 0.136(2) 0.258(19) Uiso 1 1 d . . .
H21A H 0.2737 0.0801 0.1274 0.387 Uiso 1 1 calc R . .
H21B H 0.3278 0.0359 0.1480 0.387 Uiso 1 1 calc R . .
H21C H 0.2598 0.0227 0.1694 0.387 Uiso 1 1 calc R . .
C22 C 0.1156(18) 0.0662(11) -0.2670(10) 0.208(17) Uani 1 1 d . . .
H22A H 0.1382 0.0512 -0.3020 0.312 Uiso 1 1 calc R . .
H22B H 0.1374 0.1003 -0.2485 0.312 Uiso 1 1 calc R . .
H22C H 0.0751 0.0795 -0.2808 0.312 Uiso 1 1 calc R . .
C23 C 0.1098(14) 0.0213(8) -0.2251(8) 0.177(13) Uani 1 1 d . . .
H23A H 0.0732 0.0056 -0.2477 0.213 Uiso 1 1 calc R . .
C24 C 0.1360(11) -0.0368(10) -0.2258(9) 0.138(7) Uani 1 1 d . . .
H24A H 0.1574 -0.0426 -0.2643 0.206 Uiso 1 1 calc R . .
H24B H 0.1040 -0.0673 -0.2222 0.206 Uiso 1 1 calc R . .
H24C H 0.1649 -0.0407 -0.1915 0.206 Uiso 1 1 calc R . .
C25 C 0.2746(19) 0.1624(12) -0.1198(18) 0.138(7) Uani 0.50 1 d P . .
H25C H 0.2982 0.1950 -0.1006 0.165 Uiso 1 1 d R . .
H25A H 0.3067 0.1413 -0.1418 0.165 Uiso 1 1 d RD . .
H25B H 0.2466 0.1859 -0.1457 0.165 Uiso 1 1 d R . .
C25' C 0.278(4) 0.146(4) -0.070(4) 0.23(3) Uiso 0.50 1 d P . .
C26 C 0.2433(9) 0.0897(7) -0.1021(12) 0.126(7) Uani 1 1 d . . .
H26A H 0.2600 0.1042 -0.0631 0.151 Uiso 1 1 d R . .
C27 C 0.2661(9) 0.0295(10) -0.1205(17) 0.180(13) Uani 1 1 d . . .
H27A H 0.2320 0.0012 -0.1242 0.270 Uiso 1 1 calc R . .
H27B H 0.2952 0.0146 -0.0896 0.270 Uiso 1 1 calc R . .
H27C H 0.2864 0.0328 -0.1599 0.270 Uiso 1 1 calc RD . .
C28 C 0.332(3) -0.762(2) 1.096(2) 0.32(3) Uiso 1 1 d U . .
H28A H 0.2978 -0.7545 1.0678 0.487 Uiso 1 1 calc RD . .
H28B H 0.3242 -0.7422 1.1352 0.487 Uiso 1 1 calc R . .
H28C H 0.3359 -0.8059 1.1029 0.487 Uiso 1 1 calc R . .
C29 C 0.3884(11) -0.7386(9) 1.0702(16) 0.158(10) Uani 1 1 d U . .
H29A H 0.3934 -0.7491 1.0262 0.189 Uiso 1 1 calc R . .
C30 C 0.4442(18) -0.7596(17) 1.1125(17) 0.210(14) Uiso 1 1 d . . .
H30A H 0.4819 -0.7423 1.0970 0.315 Uiso 1 1 calc R . .
H30B H 0.4470 -0.8038 1.1120 0.315 Uiso 1 1 calc R . .
H30C H 0.4380 -0.7457 1.1543 0.315 Uiso 1 1 calc R . .
C31 C 0.2346(10) -0.6066(19) 1.0734(18) 0.25(2) Uani 1 1 d . . .
H31A H 0.2345 -0.5709 1.0997 0.379 Uiso 1 1 calc R . .
H31B H 0.2550 -0.6400 1.0947 0.379 Uiso 1 1 calc R . .
H31C H 0.1926 -0.6182 1.0634 0.379 Uiso 1 1 calc R . .
C32 C 0.2672(10) -0.5927(11) 1.0164(11) 0.130(6) Uani 1 1 d U . .
H32A H 0.2429 -0.5598 0.9962 0.156 Uiso 1 1 calc R . .
C33 C 0.2699(11) -0.6434(15) 0.9690(16) 0.219(18) Uani 1 1 d U . .
H33A H 0.2934 -0.6298 0.9340 0.328 Uiso 1 1 calc R . .
H33B H 0.2286 -0.6539 0.9554 0.328 Uiso 1 1 calc R . .
H33C H 0.2895 -0.6789 0.9873 0.328 Uiso 1 1 calc RD . .
C37 C 0.5561(14) -0.5888(14) 0.7367(15) 0.167(9) Uiso 1 1 d DU . .
H37A H 0.5842 -0.5834 0.7017 0.201 Uiso 1 1 calc R . .
C38 C 0.549(3) -0.6598(18) 0.761(2) 0.39(4) Uani 1 1 d D . .
H38A H 0.5354 -0.6855 0.7273 0.585 Uiso 1 1 calc R . .
H38B H 0.5197 -0.6614 0.7940 0.585 Uiso 1 1 calc R . .
H38C H 0.5888 -0.6743 0.7764 0.585 Uiso 1 1 calc R . .
C39 C 0.4906(17) -0.567(2) 0.724(2) 0.265(15) Uiso 1 1 d DU . .
H39A H 0.4758 -0.5843 0.6856 0.397 Uiso 1 1 calc R . .
H39B H 0.4897 -0.5233 0.7224 0.397 Uiso 1 1 calc R . .
H39C H 0.4645 -0.5812 0.7575 0.397 Uiso 1 1 calc R . .
C40 C 0.311(2) -0.622(4) 0.786(2) 0.40(5) Uani 1 1 d D . .
H40A H 0.2923 -0.6378 0.7487 0.594 Uiso 1 1 calc R . .
H40B H 0.3097 -0.5777 0.7857 0.594 Uiso 1 1 calc R . .
H40C H 0.2879 -0.6366 0.8215 0.594 Uiso 1 1 calc R . .
C41 C 0.3763(13) -0.6433(12) 0.7919(12) 0.151(8) Uani 1 1 d U . .
H41A H 0.3979 -0.6331 0.7534 0.181 Uiso 1 1 d R . .
C43 C 0.552(2) -0.387(2) 0.762(2) 0.253(19) Uiso 1 1 d U . .
H43A H 0.5199 -0.4170 0.7625 0.380 Uiso 1 1 calc R . .
H43B H 0.5635 -0.3789 0.7192 0.380 Uiso 1 1 calc R . .
H43C H 0.5382 -0.3493 0.7804 0.380 Uiso 1 1 calc R . .
C44 C 0.6055(11) -0.4094(13) 0.7954(12) 0.163(8) Uani 1 1 d DU . .
H44A H 0.6134 -0.4452 0.7689 0.195 Uiso 1 1 calc R . .
C46 C 0.7321(19) -0.5746(16) 0.8382(18) 0.227(16) Uiso 1 1 d DU . .
H46B H 0.7424 -0.6163 0.8272 0.272 Uiso 1 1 d R . .
H46C H 0.6936 -0.5677 0.8163 0.272 Uiso 1 1 d R . .
H46A H 0.7559 -0.5576 0.8067 0.272 Uiso 1 1 d R . .
C47 C 0.7043(16) -0.591(2) 0.890(2) 0.135(19) Uani 0.50 1 d PU . .
H47A H 0.7355 -0.5882 0.9220 0.162 Uiso 1 1 d R . .
C47' C 0.688(3) -0.606(3) 0.874(3) 0.15(2) Uiso 0.50 1 d P . .
C48 C 0.6810(13) -0.6640(13) 0.8848(19) 0.25(2) Uani 1 1 d DU . .
H48C H 0.6420 -0.6663 0.8627 0.297 Uiso 1 1 d R . .
H48A H 0.6759 -0.6801 0.9261 0.297 Uiso 1 1 d R . .
H48B H 0.7108 -0.6890 0.8635 0.297 Uiso 1 1 d R . .
C49 C 0.2226(13) -0.3686(8) 0.9355(12) 0.147(9) Uani 1 1 d . . .
H49A H 0.1852 -0.3563 0.9141 0.221 Uiso 1 1 calc R . .
H49B H 0.2578 -0.3535 0.9133 0.221 Uiso 1 1 calc R . .
H49C H 0.2231 -0.3519 0.9769 0.221 Uiso 1 1 calc R . .
C50 C 0.2254(6) -0.4385(8) 0.9389(9) 0.101(5) Uani 1 1 d . . .
H50A H 0.1904 -0.4515 0.9643 0.121 Uiso 1 1 calc R . .
C51 C 0.2210(8) -0.4717(10) 0.8837(10) 0.122(6) Uani 1 1 d . . .
H51A H 0.2237 -0.5150 0.8927 0.183 Uiso 1 1 calc R . .
H51B H 0.2543 -0.4601 0.8570 0.183 Uiso 1 1 calc R . .
H51C H 0.1820 -0.4630 0.8633 0.183 Uiso 1 1 calc R . .
C52 C 0.358(3) -0.2969(17) 0.822(2) 0.33(3) Uani 1 1 d U . .
H52A H 0.3189 -0.2818 0.8061 0.498 Uiso 1 1 calc R . .
H52B H 0.3900 -0.2677 0.8136 0.498 Uiso 1 1 calc R . .
H52C H 0.3550 -0.3025 0.8665 0.498 Uiso 1 1 calc R . .
C53 C 0.3726(13) -0.3574(12) 0.7921(11) 0.164(10) Uani 1 1 d U . .
H53A H 0.4115 -0.3542 0.7712 0.197 Uiso 1 1 d R . .
C54 C 0.337(2) -0.381(3) 0.738(2) 0.35(4) Uani 1 1 d . . .
H54A H 0.3003 -0.3566 0.7316 0.531 Uiso 1 1 calc R . .
H54B H 0.3256 -0.4232 0.7450 0.531 Uiso 1 1 calc R . .
H54C H 0.3622 -0.3787 0.7013 0.531 Uiso 1 1 calc R . .
O1 O 0.1028(3) -0.0814(3) 0.0392(3) 0.0546(15) Uani 1 1 d . . .
O2 O 0.1222(3) -0.0173(3) -0.0544(3) 0.0595(17) Uani 1 1 d . . .
O3 O 0.0130(3) 0.0448(2) -0.0725(2) 0.0460(13) Uani 1 1 d . . .
O4 O -0.0115(3) 0.1343(2) 0.0124(3) 0.0517(15) Uani 1 1 d . . .
O5 O 0.1068(4) 0.0834(3) 0.0046(3) 0.0600(16) Uani 1 1 d . . .
O6 O -0.0206(4) 0.0775(3) 0.1109(3) 0.0576(17) Uani 1 1 d . . .
O7 O -0.0328(5) -0.0312(3) -0.2223(3) 0.086(3) Uani 1 1 d . . .
O8 O -0.0517(5) 0.0843(3) -0.1614(3) 0.072(2) Uani 1 1 d . . .
O9 O -0.0650(4) 0.1957(3) -0.0889(3) 0.068(2) Uani 1 1 d . . .
O10 O 0.0562(4) 0.1477(3) -0.1003(3) 0.067(2) Uani 1 1 d . . .
O11 O 0.0833(5) 0.1702(3) 0.1082(4) 0.083(2) Uani 1 1 d . . .
O12 O 0.1339(4) -0.1506(3) -0.0801(4) 0.079(2) Uani 1 1 d . . .
O13 O 0.2105(4) 0.0019(4) 0.0526(5) 0.090(3) Uani 1 1 d . . .
O14 O 0.0858(4) 0.0303(3) 0.1033(3) 0.0596(17) Uani 1 1 d . . .
O15 O 0.1763(4) 0.0902(4) -0.1056(5) 0.086(3) Uani 1 1 d . . .
O16 O 0.0722(5) 0.0310(3) -0.1693(3) 0.082(3) Uani 1 1 d . . .
O17 O 0.4411(4) -0.6196(3) 0.9765(3) 0.074(2) Uani 1 1 d . . .
O18 O 0.5503(4) -0.6218(4) 0.9576(4) 0.0180(15) Uiso 0.50 1 d P . .
O18' O 0.5264(5) -0.5969(4) 0.9087(4) 0.034(2) Uiso 0.50 1 d P . .
O19 O 0.4837(4) -0.5003(4) 0.8653(3) 0.075(2) Uani 1 1 d . . .
O20 O 0.4042(5) -0.4068(4) 0.9745(5) 0.090(3) Uani 1 1 d . . .
O21 O 0.4999(5) -0.3875(4) 0.9233(4) 0.032(2) Uani 0.50 1 d P . .
O21' O 0.4419(14) -0.3774(12) 0.8216(12) 0.116(7) Uiso 0.50 1 d P . .
O22 O 0.5713(4) -0.4880(4) 0.9537(3) 0.074(2) Uani 1 1 d . . .
O23 O 0.3859(4) -0.5095(4) 0.9249(4) 0.076(2) Uani 1 1 d . . .
O24 O 0.3275(5) -0.5656(5) 1.0296(5) 0.040(2) Uiso 0.50 1 d P . .
O24' O 0.3736(10) -0.5485(9) 0.9728(9) 0.090(5) Uiso 0.50 1 d P . .
O25 O 0.3863(5) -0.6746(5) 1.0812(6) 0.109(3) Uani 1 1 d . . .
O26 O 0.5372(9) -0.7125(7) 0.9864(9) 0.059(4) Uani 0.50 1 d P . .
O26' O 0.5780(12) -0.6943(11) 0.9406(11) 0.050(5) Uiso 0.25 1 d P . .
O27 O 0.6513(4) -0.5546(5) 0.9082(5) 0.093(3) Uani 1 1 d . . .
O28 O 0.5785(8) -0.5585(6) 0.7984(5) 0.136(5) Uani 1 1 d . . .
O29 O 0.4009(5) -0.6175(4) 0.8441(5) 0.091(3) Uani 1 1 d . . .
O30 O 0.5995(5) -0.4424(5) 0.8528(5) 0.100(3) Uani 1 1 d U . .
O31 O 0.3930(6) -0.3994(5) 0.8377(6) 0.110(3) Uani 1 1 d . . .
O32 O 0.2811(5) -0.4552(5) 0.9732(6) 0.107(3) Uani 1 1 d . . .
C34 C 0.546(2) -0.778(2) 0.977(2) 0.240(13) Uiso 1 1 d . . .
H34A H 0.5332 -0.8042 1.0101 0.288 Uiso 1 1 d R . .
O26B O 0.554(3) -0.697(3) 0.988(3) 0.12(3) Uiso 0.25 1 d P . .
C45 C 0.6688(12) -0.3795(16) 0.7891(16) 0.201(10) Uani 1 1 d DU . .
H45A H 0.7003 -0.4071 0.8046 0.302 Uiso 1 1 calc R . .
H45B H 0.6701 -0.3419 0.8127 0.302 Uiso 1 1 calc R . .
H45C H 0.6761 -0.3705 0.7460 0.302 Uiso 1 1 calc R . .
C36 C 0.489(3) -0.776(3) 0.913(3) 0.34(3) Uiso 1 1 d . . .
H36A H 0.4756 -0.8173 0.9040 0.517 Uiso 1 1 calc R . .
H36B H 0.5072 -0.7581 0.8771 0.517 Uiso 1 1 calc R . .
H36C H 0.4540 -0.7517 0.9255 0.517 Uiso 1 1 calc R . .
C35 C 0.598(2) -0.753(2) 0.9508(19) 0.240(13) Uiso 1 1 d . . .
H35A H 0.6337 -0.7510 0.9778 0.361 Uiso 1 1 d R . .
H35B H 0.6061 -0.7794 0.9162 0.361 Uiso 1 1 d R . .
H35C H 0.5884 -0.7121 0.9356 0.361 Uiso 1 1 d R . .
C42 C 0.355(6) -0.726(4) 0.793(6) 0.71(10) Uiso 1 1 d D . .
H42A H 0.3900 -0.7534 0.7931 1.071 Uiso 1 1 d R . .
H42B H 0.3292 -0.7336 0.7574 1.071 Uiso 1 1 d R . .
H42C H 0.3317 -0.7325 0.8304 1.071 Uiso 1 1 d R . .


_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 O12 1.747(6) . ?
Ti1 O2 1.873(7) . ?
Ti1 O6 1.910(7) 3 ?
Ti1 O4 1.969(6) 3 ?
Ti1 O1 1.977(7) . ?
Ti1 Ti2 2.960(3) . ?
Ti1 Ti5 2.968(3) 3 ?
Ti1 Ti6 3.071(2) 3 ?
Ti1' Ti12 1.196(7) . ?
Ti1' O21 1.217(12) . ?
Ti1' O21' 1.69(3) . ?
Ti1' O19 1.843(11) . ?
Ti1' O31 2.102(14) . ?
Ti1' Ti10 2.785(7) 3_647 ?
Ti1' Ti7 3.003(7) 3_647 ?
Ti1' Ti2' 3.043(9) . ?
Ti1' Ti8 3.088(7) . ?
Ti2 O13 1.717(9) . ?
Ti2 O14 1.891(7) . ?
Ti2 O1 1.911(6) . ?
Ti2 O5 1.970(6) . ?
Ti2 O2 1.978(7) . ?
Ti2 Ti5 2.962(2) . ?
Ti2 Ti4 3.080(3) . ?
Ti2' Ti11 1.173(7) . ?
Ti2' O23 1.312(11) . ?
Ti2' O20 1.368(12) . ?
Ti2' Ti12 1.915(7) . ?
Ti2' O24' 1.93(2) . ?
Ti2' O32 2.050(12) . ?
Ti2' O22 2.458(11) 3_647 ?
Ti2' Ti9 3.063(7) . ?
Ti2' Ti7 3.140(7) 3_647 ?
Ti3 O7 1.757(7) . ?
Ti3 O16 1.978(10) . ?
Ti3 O3 1.980(6) . ?
Ti3 O14 2.012(8) 3 ?
Ti3 O6 2.015(6) 3 ?
Ti3 O8 2.017(6) . ?
Ti3 Ti5 3.064(2) 3 ?
Ti3 Ti4 3.084(3) . ?
Ti3 Ti6 3.091(2) . ?
Ti4 O15 1.774(9) . ?
Ti4 O3 1.960(7) . ?
Ti4 O10 1.989(6) . ?
Ti4 O16 1.998(9) . ?
Ti4 O5 2.018(7) . ?
Ti4 O2 2.033(6) . ?
Ti4 Ti6 3.086(3) . ?
Ti5 O11 1.743(8) . ?
Ti5 O5 1.885(7) . ?
Ti5 O4 1.899(7) . ?
Ti5 O6 1.944(7) . ?
Ti5 O14 1.966(6) . ?
Ti5 Ti1 2.968(3) 3 ?
Ti5 Ti3 3.064(2) 3 ?
Ti6 O9 1.741(6) . ?
Ti6 O3 1.958(5) . ?
Ti6 O1 1.980(7) 3 ?
Ti6 O8 2.000(7) . ?
Ti6 O4 2.017(6) . ?
Ti6 O10 2.033(8) . ?
Ti6 Ti1 3.071(2) 3 ?
Ti7 O18 0.940(8) . ?
Ti7 O26B 1.52(7) . ?
Ti7 O26 1.744(14) . ?
Ti7 O17 1.860(10) . ?
Ti7 O20 1.890(10) 3_647 ?
Ti7 O18' 1.939(10) . ?
Ti7 O21 1.973(10) 3_647 ?
Ti7 O26' 2.07(2) . ?
Ti7 Ti12 2.967(3) 3_647 ?
Ti7 Ti9 2.985(3) . ?
Ti7 Ti1' 3.003(7) 3_647 ?
Ti7 Ti10 3.061(3) . ?
Ti8 O28 1.776(10) . ?
Ti8 O22 1.898(8) . ?
Ti8 O30 1.916(10) . ?
Ti8 O27 1.931(11) . ?
Ti8 O19 2.017(9) . ?
Ti8 O18' 2.030(10) . ?
Ti8 Ti11 3.043(4) 3_647 ?
Ti8 Ti10 3.079(3) 3_647 ?
Ti8 Ti9 3.193(3) . ?
Ti9 O29 1.733(8) . ?
Ti9 O23 1.849(9) . ?
Ti9 O17 1.907(8) . ?
Ti9 O18' 1.992(10) . ?
Ti9 O19 2.028(8) . ?
Ti9 O24' 2.15(2) . ?
Ti9 Ti12 2.965(3) . ?
Ti10 O25 1.754(10) . ?
Ti10 O24 1.945(11) . ?
Ti10 O22 1.977(9) 3_647 ?
Ti10 O17 1.986(8) . ?
Ti10 O21 2.072(10) 3_647 ?
Ti10 O30 2.105(11) 3_647 ?
Ti10 O24' 2.26(2) . ?
Ti10 Ti1' 2.785(7) 3_647 ?
Ti10 Ti8 3.079(3) 3_647 ?
Ti10 Ti11 3.079(3) . ?
Ti11 O24' 1.72(2) . ?
Ti11 O32 1.743(10) . ?
Ti11 O23 1.984(9) . ?
Ti11 O22 1.996(9) 3_647 ?
Ti11 O27 2.012(11) 3_647 ?
Ti11 O24 2.022(11) . ?
Ti11 O20 2.041(11) . ?
Ti11 Ti8 3.043(4) 3_647 ?
Ti11 Ti12 3.059(3) . ?
Ti12 O31 1.724(11) . ?
Ti12 O21 1.877(10) . ?
Ti12 O19 1.897(9) . ?
Ti12 O20 1.898(10) . ?
Ti12 O23 1.976(8) . ?
Ti12 O21' 2.08(3) . ?
Ti12 Ti7 2.967(3) 3_647 ?
Cu1 Cu2' 1.882(5) . ?
Cu1 Cu1' 1.892(5) . ?
Cu1 Cu2 1.971(5) 3_565 ?
Cu1 Br2 2.374(4) . ?
Cu1 Br1 2.403(4) 3_565 ?
Cu1 Br3 2.412(4) 3_565 ?
Cu1 Cu2' 2.717(5) 3_565 ?
Cu1 Cu1' 2.720(5) 3_565 ?
Cu1 Cu2 2.727(5) . ?
Cu1' Cu2' 1.893(5) 3_565 ?
Cu1' Cu2 1.983(5) . ?
Cu1' Br3 2.384(4) 3_565 ?
Cu1' Br2 2.402(3) . ?
Cu1' Br1 2.425(4) . ?
Cu1' Cu1 2.720(5) 3_565 ?
Cu1' Cu2' 2.732(5) . ?
Cu1' Cu2 2.740(5) 3_565 ?
Cu2 Cu2' 1.966(5) . ?
Cu2 Cu1 1.971(5) 3_565 ?
Cu2 Br2 2.389(4) . ?
Cu2 Br3 2.390(4) . ?
Cu2 Br1 2.408(4) . ?
Cu2 Cu1' 2.740(5) 3_565 ?
Cu2 Cu2' 2.743(5) 3_565 ?
Cu2' Cu1' 1.893(5) 3_565 ?
Cu2' Br1 2.372(4) 3_565 ?
Cu2' Br2 2.428(4) . ?
Cu2' Br3 2.432(4) . ?
Cu2' Cu1 2.717(5) 3_565 ?
Cu2' Cu2 2.743(5) 3_565 ?
Cu3 Cu3' 1.34(2) 3_646 ?
Cu3 Br5 1.381(16) . ?
Cu3 Br5' 1.97(4) . ?
Cu3 Br4 2.559(18) . ?
Cu3 Cu4' 2.57(9) . ?
Cu3 Cu4 2.68(2) . ?
Cu3 Br6' 2.80(3) . ?
Cu3 Cu4 2.82(2) 3_646 ?
Cu3' Cu3 1.34(2) 3_646 ?
Cu3' Br6' 1.55(3) 3_646 ?
Cu3' Cu4 2.04(3) 3_646 ?
Cu3' Br5' 2.04(4) . ?
Cu3' Br5' 2.16(4) 3_646 ?
Cu3' Br4 2.24(3) 3_646 ?
Cu3' Cu4' 2.27(4) . ?
Cu3' Br5 2.352(19) 3_646 ?
Cu3' Cu4 2.64(3) . ?
Cu3' Cu3' 2.94(4) 3_646 ?
Cu3' Cu4' 3.05(9) 3_646 ?
Cu4 Br6 1.47(4) . ?
Cu4 Cu4' 1.53(4) 3_646 ?
Cu4 Br5' 1.69(4) . ?
Cu4 Br4 2.01(2) 3_646 ?
Cu4 Cu3' 2.04(3) 3_646 ?
Cu4 Br6' 2.39(3) . ?
Cu4 Br5 2.69(3) . ?
Cu4 Cu3 2.82(2) 3_646 ?
Cu4 Br5' 2.91(4) 3_646 ?
Cu4' Cu4 1.53(4) 3_646 ?
Cu4' Br6' 1.69(5) 3_646 ?
Cu4' Br6 2.01(6) 3_646 ?
Cu4' Br5' 2.43(7) . ?
Cu4' Cu3' 3.05(9) 3_646 ?
Br1 Cu2' 2.372(4) 3_565 ?
Br1 Cu1 2.403(4) 3_565 ?
Br3 Cu1' 2.384(4) 3_565 ?
Br3 Cu1 2.412(4) 3_565 ?
Br4 Cu4 2.01(2) 3_646 ?
Br4 Br5' 2.13(4) 3_646 ?
Br4 Cu3' 2.24(3) 3_646 ?
Br4 Br6 2.43(5) 3_646 ?
Br5 Br5' 1.86(4) . ?
Br5 Cu3' 2.352(19) 3_646 ?
Br5' Br4 2.13(4) 3_646 ?
Br5' Cu3' 2.16(4) 3_646 ?
Br5' Br6' 2.46(4) 3_646 ?
Br5' Cu4 2.91(4) 3_646 ?
Br6 Cu4' 2.01(6) 3_646 ?
Br6 Br4 2.43(5) 3_646 ?
Br6' Cu3' 1.55(3) 3_646 ?
Br6' Cu4' 1.69(5) 3_646 ?
Br6' Br5' 2.46(4) 3_646 ?
C1 C2 1.64(3) . ?
C2 O7 1.409(15) . ?
C2 C3 1.46(2) . ?
C4 C5 1.43(4) . ?
C5 O12 1.38(4) . ?
C5 C6 1.54(5) . ?
C7 C8 1.46(3) . ?
C8 O8 1.439(16) . ?
C8 C9 1.46(2) . ?
C10 C11 1.31(3) . ?
C11 C12 1.41(2) . ?
C11 O9 1.463(12) . ?
C13 C14 1.36(4) . ?
C14 O11 1.42(2) . ?
C14 C15 1.44(4) . ?
C16 C17 1.48(2) . ?
C17 O10 1.441(13) . ?
C17 C18 1.55(2) . ?
C19 C20 1.48(3) . ?
C20 O13 1.415(18) . ?
C20 C21 1.62(5) . ?
C22 C23 1.33(2) . ?
C23 C24 1.38(2) . ?
C23 O16 1.473(12) . ?
C25 C25' 1.12(9) . ?
C25 C26 1.76(3) . ?
C25' C26 1.58(9) . ?
C26 O15 1.44(2) . ?
C26 C27 1.45(3) . ?
C28 C29 1.44(5) . ?
C29 O25 1.41(2) . ?
C29 C30 1.56(4) . ?
C31 C32 1.45(3) . ?
C32 O24 1.45(2) . ?
C32 C33 1.50(3) . ?
C37 C39 1.506(19) . ?
C37 O28 1.55(3) . ?
C37 C38 1.64(5) . ?
C40 C41 1.49(5) . ?
C41 O29 1.35(2) . ?
C41 C42 1.85(9) . ?
C43 C44 1.43(5) . ?
C44 O30 1.43(2) . ?
C44 C45 1.519(18) . ?
C46 C47 1.32(5) . ?
C46 C47' 1.41(7) . ?
C47 C47' 0.58(8) . ?
C47 O27 1.45(4) . ?
C47 C48 1.66(5) . ?
C47' C48 1.29(7) . ?
C47' O27 1.56(7) . ?
C49 C50 1.52(2) . ?
C50 C51 1.39(2) . ?
C50 O32 1.444(16) . ?
C52 C53 1.50(5) . ?
C53 O31 1.40(2) . ?
C53 C54 1.48(4) . ?
C53 O21' 1.67(4) . ?
O1 Ti6 1.980(7) 3 ?
O4 Ti1 1.969(6) 3 ?
O6 Ti1 1.910(7) 3 ?
O6 Ti3 2.015(6) 3 ?
O14 Ti3 2.012(8) 3 ?
O18 O18' 1.282(13) . ?
O18 O26' 1.72(3) . ?
O18 O26B 1.77(7) . ?
O20 Ti7 1.890(10) 3_647 ?
O21 Ti7 1.973(9) 3_647 ?
O21 Ti10 2.072(10) 3_647 ?
O21' O31 1.21(3) . ?
O22 Ti10 1.977(9) 3_647 ?
O22 Ti11 1.996(9) 3_647 ?
O22 Ti2' 2.458(11) 3_647 ?
O23 O24' 1.36(2) . ?
O24 O24' 1.63(2) . ?
O26 O26' 1.39(3) . ?
O26 C34 1.44(5) . ?
O26 C35 1.76(5) . ?
O26' O26B 1.16(7) . ?
O26' C35 1.35(5) . ?
O27 Ti11 2.012(11) 3_647 ?
O30 Ti10 2.105(11) 3_647 ?
C34 C35 1.37(5) . ?
C34 O26B 1.77(8) . ?
C34 C36 1.83(6) . ?
O26B C35 1.74(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Ti1 O2 109.3(4) . . ?
O12 Ti1 O6 108.9(4) . 3 ?
O2 Ti1 O6 95.9(3) . 3 ?
O12 Ti1 O4 110.2(3) . 3 ?
O2 Ti1 O4 139.7(2) . 3 ?
O6 Ti1 O4 78.6(3) 3 3 ?
O12 Ti1 O1 109.9(4) . . ?
O2 Ti1 O1 80.3(3) . . ?
O6 Ti1 O1 140.1(2) 3 . ?
O4 Ti1 O1 79.3(3) 3 . ?
O12 Ti1 Ti2 120.2(3) . . ?
O2 Ti1 Ti2 41.1(2) . . ?
O6 Ti1 Ti2 121.75(18) 3 . ?
O4 Ti1 Ti2 109.00(18) 3 . ?
O1 Ti1 Ti2 39.60(18) . . ?
O12 Ti1 Ti5 120.2(3) . 3 ?
O2 Ti1 Ti5 120.7(2) . 3 ?
O6 Ti1 Ti5 40.0(2) 3 3 ?
O4 Ti1 Ti5 39.01(19) 3 3 ?
O1 Ti1 Ti5 108.9(2) . 3 ?
Ti2 Ti1 Ti5 118.81(6) . 3 ?
O12 Ti1 Ti6 115.4(3) . 3 ?
O2 Ti1 Ti6 112.9(2) . 3 ?
O6 Ti1 Ti6 112.7(2) 3 3 ?
O4 Ti1 Ti6 40.20(19) 3 3 ?
O1 Ti1 Ti6 39.2(2) . 3 ?
Ti2 Ti1 Ti6 73.22(6) . 3 ?
Ti5 Ti1 Ti6 73.85(6) 3 3 ?
Ti12 Ti1' O21 102.1(6) . . ?
Ti12 Ti1' O21' 90.2(11) . . ?
O21 Ti1' O21' 118.0(11) . . ?
Ti12 Ti1' O19 73.8(4) . . ?
O21 Ti1' O19 128.2(7) . . ?
O21' Ti1' O19 113.7(10) . . ?
Ti12 Ti1' O31 55.1(5) . . ?
O21 Ti1' O31 122.0(7) . . ?
O21' Ti1' O31 35.2(10) . . ?
O19 Ti1' O31 98.2(5) . . ?
Ti12 Ti1' Ti10 129.7(4) . 3_647 ?
O21 Ti1' Ti10 43.2(5) . 3_647 ?
O21' Ti1' Ti10 134.7(11) . 3_647 ?
O19 Ti1' Ti10 99.4(4) . 3_647 ?
O31 Ti1' Ti10 162.3(4) . 3_647 ?
Ti12 Ti1' Ti7 76.7(3) . 3_647 ?
O21 Ti1' Ti7 25.4(5) . 3_647 ?
O21' Ti1' Ti7 117.6(9) . 3_647 ?
O19 Ti1' Ti7 119.9(4) . 3_647 ?
O31 Ti1' Ti7 105.8(4) . 3_647 ?
Ti10 Ti1' Ti7 63.72(15) 3_647 3_647 ?
Ti12 Ti1' Ti2' 15.2(2) . . ?
O21 Ti1' Ti2' 87.8(5) . . ?
O21' Ti1' Ti2' 101.5(11) . . ?
O19 Ti1' Ti2' 78.7(3) . . ?
O31 Ti1' Ti2' 67.2(4) . . ?
Ti10 Ti1' Ti2' 115.1(2) 3_647 . ?
Ti7 Ti1' Ti2' 62.57(18) 3_647 . ?
Ti12 Ti1' Ti8 107.4(4) . . ?
O21 Ti1' Ti8 101.9(6) . . ?
O21' Ti1' Ti8 131.9(10) . . ?
O19 Ti1' Ti8 38.9(3) . . ?
O31 Ti1' Ti8 134.4(4) . . ?
Ti10 Ti1' Ti8 62.99(15) 3_647 . ?
Ti7 Ti1' Ti8 110.0(2) 3_647 . ?
Ti2' Ti1' Ti8 106.0(2) . . ?
O13 Ti2 O14 111.3(5) . . ?
O13 Ti2 O1 108.7(4) . . ?
O14 Ti2 O1 95.4(3) . . ?
O13 Ti2 O5 109.7(4) . . ?
O14 Ti2 O5 79.2(3) . . ?
O1 Ti2 O5 140.4(3) . . ?
O13 Ti2 O2 107.7(4) . . ?
O14 Ti2 O2 140.2(3) . . ?
O1 Ti2 O2 79.4(3) . . ?
O5 Ti2 O2 80.5(3) . . ?
O13 Ti2 Ti1 118.1(3) . . ?
O14 Ti2 Ti1 121.7(2) . . ?
O1 Ti2 Ti1 41.3(2) . . ?
O5 Ti2 Ti1 109.5(2) . . ?
O2 Ti2 Ti1 38.49(19) . . ?
O13 Ti2 Ti5 121.2(3) . . ?
O14 Ti2 Ti5 40.78(18) . . ?
O1 Ti2 Ti5 121.5(2) . . ?
O5 Ti2 Ti5 38.8(2) . . ?
O2 Ti2 Ti5 109.58(19) . . ?
Ti1 Ti2 Ti5 119.49(8) . . ?
O13 Ti2 Ti4 113.3(4) . . ?
O14 Ti2 Ti4 113.1(2) . . ?
O1 Ti2 Ti4 113.7(2) . . ?
O5 Ti2 Ti4 40.0(2) . . ?
O2 Ti2 Ti4 40.49(17) . . ?
Ti1 Ti2 Ti4 73.79(6) . . ?
Ti5 Ti2 Ti4 73.54(6) . . ?
Ti11 Ti2' O23 105.8(6) . . ?
Ti11 Ti2' O20 106.6(6) . . ?
O23 Ti2' O20 137.4(8) . . ?
Ti11 Ti2' Ti12 163.6(5) . . ?
O23 Ti2' Ti12 72.8(5) . . ?
O20 Ti2' Ti12 68.3(5) . . ?
Ti11 Ti2' O24' 61.7(7) . . ?
O23 Ti2' O24' 44.8(7) . . ?
O20 Ti2' O24' 144.4(8) . . ?
Ti12 Ti2' O24' 112.7(7) . . ?
Ti11 Ti2' O32 58.1(5) . . ?
O23 Ti2' O32 108.6(6) . . ?
O20 Ti2' O32 111.7(6) . . ?
Ti12 Ti2' O32 138.2(5) . . ?
O24' Ti2' O32 91.1(8) . . ?
Ti11 Ti2' O22 53.5(3) . 3_647 ?
O23 Ti2' O22 88.3(5) . 3_647 ?
O20 Ti2' O22 89.4(5) . 3_647 ?
Ti12 Ti2' O22 110.3(3) . 3_647 ?
O24' Ti2' O22 56.0(6) . 3_647 ?
O32 Ti2' O22 111.6(5) . 3_647 ?
Ti11 Ti2' Ti1' 155.3(5) . . ?
O23 Ti2' Ti1' 78.0(5) . . ?
O20 Ti2' Ti1' 61.3(5) . . ?
Ti12 Ti2' Ti1' 9.41(16) . . ?
O24' Ti2' Ti1' 114.2(7) . . ?
O32 Ti2' Ti1' 144.8(5) . . ?
O22 Ti2' Ti1' 103.0(3) 3_647 . ?
Ti11 Ti2' Ti9 105.0(4) . . ?
O23 Ti2' Ti9 17.1(4) . . ?
O20 Ti2' Ti9 125.0(5) . . ?
Ti12 Ti2' Ti9 68.7(2) . . ?
O24' Ti2' Ti9 44.1(6) . . ?
O32 Ti2' Ti9 123.2(4) . . ?
O22 Ti2' Ti9 75.0(2) 3_647 . ?
Ti1' Ti2' Ti9 71.37(19) . . ?
Ti11 Ti2' Ti7 103.2(4) . 3_647 ?
O23 Ti2' Ti7 125.6(5) . 3_647 ?
O20 Ti2' Ti7 18.2(4) . 3_647 ?
Ti12 Ti2' Ti7 66.9(2) . 3_647 ?
O24' Ti2' Ti7 126.7(7) . 3_647 ?
O32 Ti2' Ti7 125.7(4) . 3_647 ?
O22 Ti2' Ti7 73.8(3) 3_647 3_647 ?
Ti1' Ti2' Ti7 58.09(18) . 3_647 ?
Ti9 Ti2' Ti7 110.5(2) . 3_647 ?
O7 Ti3 O16 99.6(4) . . ?
O7 Ti3 O3 174.3(3) . . ?
O16 Ti3 O3 77.4(3) . . ?
O7 Ti3 O14 96.5(4) . 3 ?
O16 Ti3 O14 162.2(3) . 3 ?
O3 Ti3 O14 87.2(3) . 3 ?
O7 Ti3 O6 96.6(3) . 3 ?
O16 Ti3 O6 93.1(3) . 3 ?
O3 Ti3 O6 88.4(2) . 3 ?
O14 Ti3 O6 77.5(3) 3 3 ?
O7 Ti3 O8 98.3(3) . . ?
O16 Ti3 O8 93.8(3) . . ?
O3 Ti3 O8 77.3(3) . . ?
O14 Ti3 O8 91.3(3) 3 . ?
O6 Ti3 O8 162.3(2) 3 . ?
O7 Ti3 Ti5 97.7(3) . 3 ?
O16 Ti3 Ti5 130.1(2) . 3 ?
O3 Ti3 Ti5 87.93(16) . 3 ?
O14 Ti3 Ti5 39.08(18) 3 3 ?
O6 Ti3 Ti5 38.4(2) 3 3 ?
O8 Ti3 Ti5 129.2(3) . 3 ?
O7 Ti3 Ti4 138.9(4) . . ?
O16 Ti3 Ti4 39.4(2) . . ?
O3 Ti3 Ti4 38.27(18) . . ?
O14 Ti3 Ti4 124.1(2) 3 . ?
O6 Ti3 Ti4 87.4(2) 3 . ?
O8 Ti3 Ti4 87.6(3) . . ?
Ti5 Ti3 Ti4 109.75(7) 3 . ?
O7 Ti3 Ti6 137.7(3) . . ?
O16 Ti3 Ti6 87.5(2) . . ?
O3 Ti3 Ti6 38.02(15) . . ?
O14 Ti3 Ti6 85.71(19) 3 . ?
O6 Ti3 Ti6 124.76(18) 3 . ?
O8 Ti3 Ti6 39.5(2) . . ?
Ti5 Ti3 Ti6 109.31(6) 3 . ?
Ti4 Ti3 Ti6 59.97(6) . . ?
O15 Ti4 O3 176.8(4) . . ?
O15 Ti4 O10 99.5(4) . . ?
O3 Ti4 O10 78.3(3) . . ?
O15 Ti4 O16 100.7(4) . . ?
O3 Ti4 O16 77.3(3) . . ?
O10 Ti4 O16 95.7(3) . . ?
O15 Ti4 O5 96.0(4) . . ?
O3 Ti4 O5 86.4(3) . . ?
O10 Ti4 O5 90.6(3) . . ?
O16 Ti4 O5 160.9(3) . . ?
O15 Ti4 O2 96.1(4) . . ?
O3 Ti4 O2 86.5(3) . . ?
O10 Ti4 O2 161.6(3) . . ?
O16 Ti4 O2 91.0(3) . . ?
O5 Ti4 O2 78.0(3) . . ?
O15 Ti4 Ti2 96.3(3) . . ?
O3 Ti4 Ti2 86.88(16) . . ?
O10 Ti4 Ti2 128.4(2) . . ?
O16 Ti4 Ti2 128.9(2) . . ?
O5 Ti4 Ti2 38.89(17) . . ?
O2 Ti4 Ti2 39.2(2) . . ?
O15 Ti4 Ti3 139.5(3) . . ?
O3 Ti4 Ti3 38.73(17) . . ?
O10 Ti4 Ti3 89.6(3) . . ?
O16 Ti4 Ti3 38.9(3) . . ?
O5 Ti4 Ti3 123.5(2) . . ?
O2 Ti4 Ti3 84.8(2) . . ?
Ti2 Ti4 Ti3 108.63(7) . . ?
O15 Ti4 Ti6 139.9(3) . . ?
O3 Ti4 Ti6 38.00(15) . . ?
O10 Ti4 Ti6 40.4(2) . . ?
O16 Ti4 Ti6 87.3(3) . . ?
O5 Ti4 Ti6 85.9(2) . . ?
O2 Ti4 Ti6 123.2(2) . . ?
Ti2 Ti4 Ti6 109.07(6) . . ?
Ti3 Ti4 Ti6 60.13(6) . . ?
O11 Ti5 O5 109.5(4) . . ?
O11 Ti5 O4 109.7(3) . . ?
O5 Ti5 O4 94.8(3) . . ?
O11 Ti5 O6 109.3(4) . . ?
O5 Ti5 O6 140.3(3) . . ?
O4 Ti5 O6 79.5(3) . . ?
O11 Ti5 O14 109.8(4) . . ?
O5 Ti5 O14 79.4(3) . . ?
O4 Ti5 O14 139.7(3) . . ?
O6 Ti5 O14 80.3(3) . . ?
O11 Ti5 Ti2 120.2(3) . . ?
O5 Ti5 Ti2 40.87(19) . . ?
O4 Ti5 Ti2 120.65(18) . . ?
O6 Ti5 Ti2 109.55(17) . . ?
O14 Ti5 Ti2 38.9(2) . . ?
O11 Ti5 Ti1 120.4(3) . 3 ?
O5 Ti5 Ti1 120.6(2) . 3 ?
O4 Ti5 Ti1 40.75(18) . 3 ?
O6 Ti5 Ti1 39.2(2) . 3 ?
O14 Ti5 Ti1 109.2(2) . 3 ?
Ti2 Ti5 Ti1 118.60(7) . 3 ?
O11 Ti5 Ti3 115.2(3) . 3 ?
O5 Ti5 Ti3 112.97(19) . 3 ?
O4 Ti5 Ti3 112.8(2) . 3 ?
O6 Ti5 Ti3 40.12(18) . 3 ?
O14 Ti5 Ti3 40.2(2) . 3 ?
Ti2 Ti5 Ti3 73.48(6) . 3 ?
Ti1 Ti5 Ti3 73.38(7) 3 3 ?
O9 Ti6 O3 173.8(3) . . ?
O9 Ti6 O1 98.5(3) . 3 ?
O3 Ti6 O1 87.6(2) . 3 ?
O9 Ti6 O8 101.0(3) . . ?
O3 Ti6 O8 78.2(3) . . ?
O1 Ti6 O8 91.9(3) 3 . ?
O9 Ti6 O4 95.3(3) . . ?
O3 Ti6 O4 86.4(2) . . ?
O1 Ti6 O4 78.1(3) 3 . ?
O8 Ti6 O4 162.0(2) . . ?
O9 Ti6 O10 96.7(3) . . ?
O3 Ti6 O10 77.3(2) . . ?
O1 Ti6 O10 161.4(3) 3 . ?
O8 Ti6 O10 95.6(4) . . ?
O4 Ti6 O10 89.9(3) . . ?
O9 Ti6 Ti1 97.9(2) . 3 ?
O3 Ti6 Ti1 87.20(16) . 3 ?
O1 Ti6 Ti1 39.1(2) 3 3 ?
O8 Ti6 Ti1 129.7(3) . 3 ?
O4 Ti6 Ti1 39.06(19) . 3 ?
O10 Ti6 Ti1 127.8(2) . 3 ?
O9 Ti6 Ti4 136.1(3) . . ?
O3 Ti6 Ti4 38.06(19) . . ?
O1 Ti6 Ti4 124.32(17) 3 . ?
O8 Ti6 Ti4 87.9(3) . . ?
O4 Ti6 Ti4 85.56(19) . . ?
O10 Ti6 Ti4 39.38(16) . . ?
Ti1 Ti6 Ti4 109.14(6) 3 . ?
O9 Ti6 Ti3 140.8(3) . . ?
O3 Ti6 Ti3 38.54(18) . . ?
O1 Ti6 Ti3 86.30(19) 3 . ?
O8 Ti6 Ti3 39.89(19) . . ?
O4 Ti6 Ti3 123.54(16) . . ?
O10 Ti6 Ti3 88.62(19) . . ?
Ti1 Ti6 Ti3 109.22(6) 3 . ?
Ti4 Ti6 Ti3 59.90(6) . . ?
O18 Ti7 O26B 88(3) . . ?
O18 Ti7 O26 97.3(8) . . ?
O26B Ti7 O26 15(3) . . ?
O18 Ti7 O17 113.4(6) . . ?
O26B Ti7 O17 122(3) . . ?
O26 Ti7 O17 106.9(7) . . ?
O18 Ti7 O20 73.2(6) . 3_647 ?
O26B Ti7 O20 97(3) . 3_647 ?
O26 Ti7 O20 111.0(7) . 3_647 ?
O17 Ti7 O20 140.3(3) . 3_647 ?
O18 Ti7 O18' 34.6(6) . . ?
O26B Ti7 O18' 109(3) . . ?
O26 Ti7 O18' 110.1(7) . . ?
O17 Ti7 O18' 78.9(4) . . ?
O20 Ti7 O18' 98.5(5) 3_647 . ?
O18 Ti7 O21 145.4(6) . 3_647 ?
O26B Ti7 O21 111(3) . 3_647 ?
O26 Ti7 O21 108.8(7) . 3_647 ?
O17 Ti7 O21 80.7(4) . 3_647 ?
O20 Ti7 O21 76.4(4) 3_647 3_647 ?
O18' Ti7 O21 139.9(4) . 3_647 ?
O18 Ti7 O26' 55.8(8) . . ?
O26B Ti7 O26' 33(3) . . ?
O26 Ti7 O26' 41.6(9) . . ?
O17 Ti7 O26' 123.8(7) . . ?
O20 Ti7 O26' 93.0(7) 3_647 . ?
O18' Ti7 O26' 76.4(7) . . ?
O21 Ti7 O26' 142.8(7) 3_647 . ?
O18 Ti7 Ti12 108.5(5) . 3_647 ?
O26B Ti7 Ti12 113(3) . 3_647 ?
O26 Ti7 Ti12 120.6(7) . 3_647 ?
O17 Ti7 Ti12 109.8(2) . 3_647 ?
O20 Ti7 Ti12 38.5(3) 3_647 3_647 ?
O18' Ti7 Ti12 121.6(3) . 3_647 ?
O21 Ti7 Ti12 38.4(3) 3_647 3_647 ?
O26' Ti7 Ti12 126.2(7) . 3_647 ?
O18 Ti7 Ti9 75.8(5) . . ?
O26B Ti7 Ti9 128(3) . . ?
O26 Ti7 Ti9 119.0(7) . . ?
O17 Ti7 Ti9 38.1(2) . . ?
O20 Ti7 Ti9 123.4(3) 3_647 . ?
O18' Ti7 Ti9 41.3(3) . . ?
O21 Ti7 Ti9 108.8(3) 3_647 . ?
O26' Ti7 Ti9 106.7(7) . . ?
Ti12 Ti7 Ti9 118.91(9) 3_647 . ?
O18 Ti7 Ti1' 130.9(5) . 3_647 ?
O26B Ti7 Ti1' 113(3) . 3_647 ?
O26 Ti7 Ti1' 114.7(7) . 3_647 ?
O17 Ti7 Ti1' 92.6(3) . 3_647 ?
O20 Ti7 Ti1' 61.2(4) 3_647 3_647 ?
O18' Ti7 Ti1' 135.0(3) . 3_647 ?
O21 Ti7 Ti1' 15.3(3) 3_647 3_647 ?
O26' Ti7 Ti1' 138.8(7) . 3_647 ?
Ti12 Ti7 Ti1' 23.09(14) 3_647 3_647 ?
Ti9 Ti7 Ti1' 114.28(15) . 3_647 ?
O18 Ti7 Ti10 142.9(5) . . ?
O26B Ti7 Ti10 125(3) . . ?
O26 Ti7 Ti10 112.9(6) . . ?
O17 Ti7 Ti10 38.7(2) . . ?
O20 Ti7 Ti10 112.4(3) 3_647 . ?
O18' Ti7 Ti10 111.2(3) . . ?
O21 Ti7 Ti10 42.0(3) 3_647 . ?
O26' Ti7 Ti10 151.2(7) . . ?
Ti12 Ti7 Ti10 74.89(9) 3_647 . ?
Ti9 Ti7 Ti10 71.07(8) . . ?
Ti1' Ti7 Ti10 54.66(15) 3_647 . ?
O28 Ti8 O22 178.5(6) . . ?
O28 Ti8 O30 99.1(6) . . ?
O22 Ti8 O30 80.6(4) . . ?
O28 Ti8 O27 98.5(7) . . ?
O22 Ti8 O27 80.1(4) . . ?
O30 Ti8 O27 98.9(5) . . ?
O28 Ti8 O19 95.6(6) . . ?
O22 Ti8 O19 85.9(4) . . ?
O30 Ti8 O19 91.2(4) . . ?
O27 Ti8 O19 161.1(4) . . ?
O28 Ti8 O18' 92.9(5) . . ?
O22 Ti8 O18' 87.8(4) . . ?
O30 Ti8 O18' 162.6(4) . . ?
O27 Ti8 O18' 91.7(4) . . ?
O19 Ti8 O18' 75.0(4) . . ?
O28 Ti8 Ti11 138.9(6) . 3_647 ?
O22 Ti8 Ti11 39.8(3) . 3_647 ?
O30 Ti8 Ti11 91.5(4) . 3_647 ?
O27 Ti8 Ti11 40.5(3) . 3_647 ?
O19 Ti8 Ti11 124.0(2) . 3_647 ?
O18' Ti8 Ti11 87.6(3) . 3_647 ?
O28 Ti8 Ti10 141.4(5) . 3_647 ?
O22 Ti8 Ti10 38.3(3) . 3_647 ?
O30 Ti8 Ti10 42.3(3) . 3_647 ?
O27 Ti8 Ti10 90.1(3) . 3_647 ?
O19 Ti8 Ti10 86.7(3) . 3_647 ?
O18' Ti8 Ti10 124.6(3) . 3_647 ?
Ti11 Ti8 Ti10 60.38(8) 3_647 3_647 ?
O28 Ti8 Ti1' 113.2(6) . . ?
O22 Ti8 Ti1' 67.9(3) . . ?
O30 Ti8 Ti1' 59.6(4) . . ?
O27 Ti8 Ti1' 143.3(4) . . ?
O19 Ti8 Ti1' 35.0(3) . . ?
O18' Ti8 Ti1' 104.0(3) . . ?
Ti11 Ti8 Ti1' 106.42(14) 3_647 . ?
Ti10 Ti8 Ti1' 53.69(14) 3_647 . ?
O28 Ti8 Ti9 95.5(5) . . ?
O22 Ti8 Ti9 85.9(3) . . ?
O30 Ti8 Ti9 128.4(3) . . ?
O27 Ti8 Ti9 127.5(3) . . ?
O19 Ti8 Ti9 38.0(2) . . ?
O18' Ti8 Ti9 37.0(3) . . ?
Ti11 Ti8 Ti9 108.67(7) 3_647 . ?
Ti10 Ti8 Ti9 108.88(7) 3_647 . ?
Ti1' Ti8 Ti9 69.08(14) . . ?
O29 Ti9 O23 110.1(4) . . ?
O29 Ti9 O17 108.6(4) . . ?
O23 Ti9 O17 100.2(4) . . ?
O29 Ti9 O18' 109.8(4) . . ?
O23 Ti9 O18' 138.8(4) . . ?
O17 Ti9 O18' 76.5(4) . . ?
O29 Ti9 O19 112.7(4) . . ?
O23 Ti9 O19 79.9(4) . . ?
O17 Ti9 O19 135.9(3) . . ?
O18' Ti9 O19 75.6(4) . . ?
O29 Ti9 O24' 110.9(7) . . ?
O23 Ti9 O24' 38.9(6) . . ?
O17 Ti9 O24' 62.7(6) . . ?
O18' Ti9 O24' 129.2(6) . . ?
O19 Ti9 O24' 113.7(6) . . ?
O29 Ti9 Ti12 121.3(3) . . ?
O23 Ti9 Ti12 40.8(3) . . ?
O17 Ti9 Ti12 123.6(2) . . ?
O18' Ti9 Ti12 106.9(3) . . ?
O19 Ti9 Ti12 39.3(2) . . ?
O24' Ti9 Ti12 75.6(5) . . ?
O29 Ti9 Ti7 119.4(3) . . ?
O23 Ti9 Ti7 121.6(3) . . ?
O17 Ti9 Ti7 37.0(3) . . ?
O18' Ti9 Ti7 39.9(3) . . ?
O19 Ti9 Ti7 105.9(3) . . ?
O24' Ti9 Ti7 92.9(5) . . ?
Ti12 Ti9 Ti7 118.36(8) . . ?
O29 Ti9 Ti2' 122.1(4) . . ?
O23 Ti9 Ti2' 12.0(3) . . ?
O17 Ti9 Ti2' 95.1(3) . . ?
O18' Ti9 Ti2' 127.1(3) . . ?
O19 Ti9 Ti2' 75.9(3) . . ?
O24' Ti9 Ti2' 38.7(5) . . ?
Ti12 Ti9 Ti2' 37.01(13) . . ?
Ti7 Ti9 Ti2' 111.33(13) . . ?
O29 Ti9 Ti8 117.5(4) . . ?
O23 Ti9 Ti8 111.3(3) . . ?
O17 Ti9 Ti8 107.8(3) . . ?
O18' Ti9 Ti8 37.9(3) . . ?
O19 Ti9 Ti8 37.8(3) . . ?
O24' Ti9 Ti8 130.8(6) . . ?
Ti12 Ti9 Ti8 72.11(7) . . ?
Ti7 Ti9 Ti8 71.81(7) . . ?
Ti2' Ti9 Ti8 103.00(14) . . ?
O25 Ti10 O24 102.9(5) . . ?
O25 Ti10 O22 172.2(5) . 3_647 ?
O24 Ti10 O22 78.9(4) . 3_647 ?
O25 Ti10 O17 97.8(5) . . ?
O24 Ti10 O17 97.7(4) . . ?
O22 Ti10 O17 89.4(3) 3_647 . ?
O25 Ti10 O21 93.8(5) . 3_647 ?
O24 Ti10 O21 162.7(4) . 3_647 ?
O22 Ti10 O21 85.1(4) 3_647 3_647 ?
O17 Ti10 O21 75.5(4) . 3_647 ?
O25 Ti10 O30 97.9(5) . 3_647 ?
O24 Ti10 O30 93.8(5) . 3_647 ?
O22 Ti10 O30 74.3(3) 3_647 3_647 ?
O17 Ti10 O30 157.9(4) . 3_647 ?
O21 Ti10 O30 88.0(4) 3_647 3_647 ?
O25 Ti10 O24' 127.1(7) . . ?
O24 Ti10 O24' 44.8(6) . . ?
O22 Ti10 O24' 59.4(6) 3_647 . ?
O17 Ti10 O24' 59.5(6) . . ?
O21 Ti10 O24' 120.4(6) 3_647 . ?
O30 Ti10 O24' 120.3(6) 3_647 . ?
O25 Ti10 Ti1' 101.5(4) . 3_647 ?
O24 Ti10 Ti1' 149.6(4) . 3_647 ?
O22 Ti10 Ti1' 74.5(3) 3_647 3_647 ?
O17 Ti10 Ti1' 96.6(3) . 3_647 ?
O21 Ti10 Ti1' 23.7(3) 3_647 3_647 ?
O30 Ti10 Ti1' 64.9(3) 3_647 3_647 ?
O24' Ti10 Ti1' 126.4(6) . 3_647 ?
O25 Ti10 Ti7 96.7(4) . . ?
O24 Ti10 Ti7 132.0(3) . . ?
O22 Ti10 Ti7 87.3(2) 3_647 . ?
O17 Ti10 Ti7 35.8(3) . . ?
O21 Ti10 Ti7 39.6(3) 3_647 . ?
O30 Ti10 Ti7 126.4(3) 3_647 . ?
O24' Ti10 Ti7 88.8(5) . . ?
Ti1' Ti10 Ti7 61.62(15) 3_647 . ?
O25 Ti10 Ti8 135.7(4) . 3_647 ?
O24 Ti10 Ti8 86.4(3) . 3_647 ?
O22 Ti10 Ti8 36.5(2) 3_647 3_647 ?
O17 Ti10 Ti8 124.1(2) . 3_647 ?
O21 Ti10 Ti8 84.6(3) 3_647 3_647 ?
O30 Ti10 Ti8 37.8(3) 3_647 3_647 ?
O24' Ti10 Ti8 89.9(5) . 3_647 ?
Ti1' Ti10 Ti8 63.31(15) 3_647 3_647 ?
Ti7 Ti10 Ti8 108.74(8) . 3_647 ?
O25 Ti10 Ti11 142.9(4) . . ?
O24 Ti10 Ti11 40.0(3) . . ?
O22 Ti10 Ti11 39.4(3) 3_647 . ?
O17 Ti10 Ti11 89.7(3) . . ?
O21 Ti10 Ti11 123.2(2) 3_647 . ?
O30 Ti10 Ti11 87.1(3) 3_647 . ?
O24' Ti10 Ti11 33.3(5) . . ?
Ti1' Ti10 Ti11 113.63(15) 3_647 . ?
Ti7 Ti10 Ti11 109.72(9) . . ?
Ti8 Ti10 Ti11 59.24(7) 3_647 . ?
Ti2' Ti11 O24' 81.3(7) . . ?
Ti2' Ti11 O32 87.0(6) . . ?
O24' Ti11 O32 110.3(8) . . ?
Ti2' Ti11 O23 39.5(4) . . ?
O24' Ti11 O23 42.4(7) . . ?
O32 Ti11 O23 95.5(5) . . ?
Ti2' Ti11 O22 98.3(4) . 3_647 ?
O24' Ti11 O22 68.9(7) . 3_647 ?
O32 Ti11 O22 174.3(5) . 3_647 ?
O23 Ti11 O22 87.4(3) . 3_647 ?
Ti2' Ti11 O27 132.4(5) . 3_647 ?
O24' Ti11 O27 134.7(7) . 3_647 ?
O32 Ti11 O27 101.9(5) . 3_647 ?
O23 Ti11 O27 160.6(4) . 3_647 ?
O22 Ti11 O27 75.9(4) 3_647 3_647 ?
Ti2' Ti11 O24 130.7(5) . . ?
O24' Ti11 O24 50.8(7) . . ?
O32 Ti11 O24 98.4(5) . . ?
O23 Ti11 O24 91.3(4) . . ?
O22 Ti11 O24 76.7(4) 3_647 . ?
O27 Ti11 O24 94.5(4) 3_647 . ?
Ti2' Ti11 O20 39.9(4) . . ?
O24' Ti11 O20 113.2(7) . . ?
O32 Ti11 O20 97.6(5) . . ?
O23 Ti11 O20 76.7(4) . . ?
O22 Ti11 O20 87.8(3) 3_647 . ?
O27 Ti11 O20 92.5(4) 3_647 . ?
O24 Ti11 O20 160.9(4) . . ?
Ti2' Ti11 Ti8 119.5(3) . 3_647 ?
O24' Ti11 Ti8 102.9(7) . 3_647 ?
O32 Ti11 Ti8 140.4(4) . 3_647 ?
O23 Ti11 Ti8 123.8(3) . 3_647 ?
O22 Ti11 Ti8 37.5(2) 3_647 3_647 ?
O27 Ti11 Ti8 38.5(3) 3_647 3_647 ?
O24 Ti11 Ti8 86.1(3) . 3_647 ?
O20 Ti11 Ti8 88.3(3) . 3_647 ?
Ti2' Ti11 Ti12 10.2(3) . . ?
O24' Ti11 Ti12 78.6(7) . . ?
O32 Ti11 Ti12 97.1(4) . . ?
O23 Ti11 Ti12 39.3(2) . . ?
O22 Ti11 Ti12 88.3(2) 3_647 . ?
O27 Ti11 Ti12 128.5(3) 3_647 . ?
O24 Ti11 Ti12 129.4(3) . . ?
O20 Ti11 Ti12 37.4(3) . . ?
Ti8 Ti11 Ti12 110.24(9) 3_647 . ?
Ti2' Ti11 Ti10 116.6(3) . . ?
O24' Ti11 Ti10 46.1(7) . . ?
O32 Ti11 Ti10 136.4(4) . . ?
O23 Ti11 Ti10 84.5(3) . . ?
O22 Ti11 Ti10 39.0(2) 3_647 . ?
O27 Ti11 Ti10 88.6(3) 3_647 . ?
O24 Ti11 Ti10 38.2(3) . . ?
O20 Ti11 Ti10 124.4(2) . . ?
Ti8 Ti11 Ti10 60.38(8) 3_647 . ?
Ti12 Ti11 Ti10 109.01(9) . . ?
Ti1' Ti12 O31 90.3(6) . . ?
Ti1' Ti12 O21 39.4(4) . . ?
O31 Ti12 O21 109.2(5) . . ?
Ti1' Ti12 O19 68.9(4) . . ?
O31 Ti12 O19 111.1(5) . . ?
O21 Ti12 O19 94.3(4) . . ?
Ti1' Ti12 O20 117.5(5) . . ?
O31 Ti12 O20 108.8(5) . . ?
O21 Ti12 O20 78.6(4) . . ?
O19 Ti12 O20 139.6(4) . . ?
Ti1' Ti12 Ti2' 155.4(4) . . ?
O31 Ti12 Ti2' 108.5(5) . . ?
O21 Ti12 Ti2' 117.0(3) . . ?
O19 Ti12 Ti2' 116.1(3) . . ?
O20 Ti12 Ti2' 42.0(4) . . ?
Ti1' Ti12 O23 147.6(4) . . ?
O31 Ti12 O23 110.3(5) . . ?
O21 Ti12 O23 139.4(4) . . ?
O19 Ti12 O23 80.1(4) . . ?
O20 Ti12 O23 80.3(4) . . ?
Ti2' Ti12 O23 39.4(3) . . ?
Ti1' Ti12 O21' 54.7(9) . . ?
O31 Ti12 O21' 35.7(8) . . ?
O21 Ti12 O21' 78.6(9) . . ?
O19 Ti12 O21' 96.3(8) . . ?
O20 Ti12 O21' 120.5(8) . . ?
Ti2' Ti12 O21' 141.3(8) . . ?
O23 Ti12 O21' 141.9(8) . . ?
Ti1' Ti12 Ti9 110.4(3) . . ?
O31 Ti12 Ti9 120.4(4) . . ?
O21 Ti12 Ti9 122.3(3) . . ?
O19 Ti12 Ti9 42.6(3) . . ?
O20 Ti12 Ti9 109.0(3) . . ?
Ti2' Ti12 Ti9 74.3(2) . . ?
O23 Ti12 Ti9 37.7(3) . . ?
O21' Ti12 Ti9 129.6(7) . . ?
Ti1' Ti12 Ti7 80.2(3) . 3_647 ?
O31 Ti12 Ti7 119.9(4) . 3_647 ?
O21 Ti12 Ti7 40.8(3) . 3_647 ?
O19 Ti12 Ti7 119.5(3) . 3_647 ?
O20 Ti12 Ti7 38.4(3) . 3_647 ?
Ti2' Ti12 Ti7 76.7(2) . 3_647 ?
O23 Ti12 Ti7 108.3(3) . 3_647 ?
O21' Ti12 Ti7 106.4(8) . 3_647 ?
Ti9 Ti12 Ti7 118.48(10) . 3_647 ?
Ti1' Ti12 Ti11 150.1(3) . . ?
O31 Ti12 Ti11 114.6(5) . . ?
O21 Ti12 Ti11 112.8(3) . . ?
O19 Ti12 Ti11 113.0(3) . . ?
O20 Ti12 Ti11 40.8(3) . . ?
Ti2' Ti12 Ti11 6.2(2) . . ?
O23 Ti12 Ti11 39.5(3) . . ?
O21' Ti12 Ti11 146.8(8) . . ?
Ti9 Ti12 Ti11 72.24(8) . . ?
Ti7 Ti12 Ti11 73.24(9) 3_647 . ?
Cu2' Cu1 Cu1' 92.8(2) . . ?
Cu2' Cu1 Cu2 90.8(2) . 3_565 ?
Cu1' Cu1 Cu2 90.34(19) . 3_565 ?
Cu2' Cu1 Br2 68.45(16) . . ?
Cu1' Cu1 Br2 67.42(15) . . ?
Cu2 Cu1 Br2 147.79(19) 3_565 . ?
Cu2' Cu1 Br1 65.93(17) . 3_565 ?
Cu1' Cu1 Br1 146.69(19) . 3_565 ?
Cu2 Cu1 Br1 65.95(16) 3_565 3_565 ?
Br2 Cu1 Br1 121.37(15) . 3_565 ?
Cu2' Cu1 Br3 146.54(19) . 3_565 ?
Cu1' Cu1 Br3 65.98(15) . 3_565 ?
Cu2 Cu1 Br3 65.18(15) 3_565 3_565 ?
Br2 Cu1 Br3 120.23(17) . 3_565 ?
Br1 Cu1 Br3 118.22(15) 3_565 3_565 ?
Cu2' Cu1 Cu2' 90.39(16) . 3_565 ?
Cu1' Cu1 Cu2' 44.13(14) . 3_565 ?
Cu2 Cu1 Cu2' 46.29(14) 3_565 3_565 ?
Br2 Cu1 Cu2' 107.28(15) . 3_565 ?
Br1 Cu1 Cu2' 107.83(15) 3_565 3_565 ?
Br3 Cu1 Cu2' 56.24(11) 3_565 3_565 ?
Cu2' Cu1 Cu1' 44.06(14) . 3_565 ?
Cu1' Cu1 Cu1' 90.68(17) . 3_565 ?
Cu2 Cu1 Cu1' 46.74(14) 3_565 3_565 ?
Br2 Cu1 Cu1' 108.05(14) . 3_565 ?
Br1 Cu1 Cu1' 56.09(11) 3_565 3_565 ?
Br3 Cu1 Cu1' 107.78(13) 3_565 3_565 ?
Cu2' Cu1 Cu1' 60.34(13) 3_565 3_565 ?
Cu2' Cu1 Cu2 46.14(15) . . ?
Cu1' Cu1 Cu2 46.66(15) . . ?
Cu2 Cu1 Cu2 92.49(16) 3_565 . ?
Br2 Cu1 Cu2 55.32(11) . . ?
Br1 Cu1 Cu2 108.54(15) 3_565 . ?
Br3 Cu1 Cu2 108.99(15) 3_565 . ?
Cu2' Cu1 Cu2 60.51(12) 3_565 . ?
Cu1' Cu1 Cu2 60.41(13) 3_565 . ?
Cu1 Cu1' Cu2' 91.8(2) . 3_565 ?
Cu1 Cu1' Cu2 89.4(2) . . ?
Cu2' Cu1' Cu2 90.1(2) 3_565 . ?
Cu1 Cu1' Br3 67.55(15) . 3_565 ?
Cu2' Cu1' Br3 68.22(15) 3_565 3_565 ?
Cu2 Cu1' Br3 146.9(2) . 3_565 ?
Cu1 Cu1' Br2 65.91(15) . . ?
Cu2' Cu1' Br2 145.6(2) 3_565 . ?
Cu2 Cu1' Br2 65.21(14) . . ?
Br3 Cu1' Br2 120.28(16) 3_565 . ?
Cu1 Cu1' Br1 144.6(2) . . ?
Cu2' Cu1' Br1 65.31(15) 3_565 . ?
Cu2 Cu1' Br1 65.34(15) . . ?
Br3 Cu1' Br1 121.28(14) 3_565 . ?
Br2 Cu1' Br1 118.40(15) . . ?
Cu1 Cu1' Cu1 89.32(17) . 3_565 ?
Cu2' Cu1' Cu1 43.75(14) 3_565 3_565 ?
Cu2 Cu1' Cu1 46.35(14) . 3_565 ?
Br3 Cu1' Cu1 107.43(14) 3_565 3_565 ?
Br2 Cu1' Cu1 107.28(14) . 3_565 ?
Br1 Cu1' Cu1 55.34(11) . 3_565 ?
Cu1 Cu1' Cu2' 43.48(14) . . ?
Cu2' Cu1' Cu2' 89.71(17) 3_565 . ?
Cu2 Cu1' Cu2' 45.97(14) . . ?
Br3 Cu1' Cu2' 106.90(16) 3_565 . ?
Br2 Cu1' Cu2' 56.02(11) . . ?
Br1 Cu1' Cu2' 106.72(15) . . ?
Cu1 Cu1' Cu2' 59.78(12) 3_565 . ?
Cu1 Cu1' Cu2 45.99(14) . 3_565 ?
Cu2' Cu1' Cu2 45.85(15) 3_565 3_565 ?
Cu2 Cu1' Cu2 91.81(16) . 3_565 ?
Br3 Cu1' Cu2 55.07(11) 3_565 3_565 ?
Br2 Cu1' Cu2 108.45(15) . 3_565 ?
Br1 Cu1' Cu2 107.48(14) . 3_565 ?
Cu1 Cu1' Cu2 59.93(13) 3_565 3_565 ?
Cu2' Cu1' Cu2 60.17(13) . 3_565 ?
Cu2' Cu2 Cu1 87.3(2) . 3_565 ?
Cu2' Cu2 Cu1' 87.5(2) . . ?
Cu1 Cu2 Cu1' 86.90(18) 3_565 . ?
Cu2' Cu2 Br2 66.97(15) . . ?
Cu1 Cu2 Br2 142.32(19) 3_565 . ?
Cu1' Cu2 Br2 65.88(14) . . ?
Cu2' Cu2 Br3 67.07(16) . . ?
Cu1 Cu2 Br3 66.35(15) 3_565 . ?
Cu1' Cu2 Br3 143.03(19) . . ?
Br2 Cu2 Br3 121.51(16) . . ?
Cu2' Cu2 Br1 142.26(18) . . ?
Cu1 Cu2 Br1 65.69(15) 3_565 . ?
Cu1' Cu2 Br1 66.21(15) . . ?
Br2 Cu2 Br1 119.58(17) . . ?
Br3 Cu2 Br1 118.91(15) . . ?
Cu2' Cu2 Cu1 43.64(14) . . ?
Cu1 Cu2 Cu1 87.51(16) 3_565 . ?
Cu1' Cu2 Cu1 43.94(15) . . ?
Br2 Cu2 Cu1 54.83(10) . . ?
Br3 Cu2 Cu1 107.02(16) . . ?
Br1 Cu2 Cu1 106.37(15) . . ?
Cu2' Cu2 Cu1' 43.68(14) . 3_565 ?
Cu1 Cu2 Cu1' 43.67(14) 3_565 3_565 ?
Cu1' Cu2 Cu1' 88.19(16) . 3_565 ?
Br2 Cu2 Cu1' 106.97(15) . 3_565 ?
Br3 Cu2 Cu1' 54.86(11) . 3_565 ?
Br1 Cu2 Cu1' 106.04(14) . 3_565 ?
Cu1 Cu2 Cu1' 59.66(12) . 3_565 ?
Cu2' Cu2 Cu2' 87.89(16) . 3_565 ?
Cu1 Cu2 Cu2' 43.32(14) 3_565 3_565 ?
Cu1' Cu2 Cu2' 43.63(14) . 3_565 ?
Br2 Cu2 Cu2' 106.05(15) . 3_565 ?
Br3 Cu2 Cu2' 106.38(15) . 3_565 ?
Br1 Cu2 Cu2' 54.37(11) . 3_565 ?
Cu1 Cu2 Cu2' 59.56(12) . 3_565 ?
Cu1' Cu2 Cu2' 59.77(13) 3_565 3_565 ?
Cu1 Cu2' Cu1' 92.2(2) . 3_565 ?
Cu1 Cu2' Cu2 90.2(2) . . ?
Cu1' Cu2' Cu2 90.5(2) 3_565 . ?
Cu1 Cu2' Br1 67.66(16) . 3_565 ?
Cu1' Cu2' Br1 68.23(16) 3_565 3_565 ?
Cu2 Cu2' Br1 147.71(19) . 3_565 ?
Cu1 Cu2' Br2 65.43(16) . . ?
Cu1' Cu2' Br2 145.3(2) 3_565 . ?
Cu2 Cu2' Br2 64.86(16) . . ?
Br1 Cu2' Br2 120.39(15) 3_565 . ?
Cu1 Cu2' Br3 145.04(19) . . ?
Cu1' Cu2' Br3 65.51(15) 3_565 . ?
Cu2 Cu2' Br3 64.81(15) . . ?
Br1 Cu2' Br3 121.44(17) 3_565 . ?
Br2 Cu2' Br3 118.14(16) . . ?
Cu1 Cu2' Cu1 89.61(16) . 3_565 ?
Cu1' Cu2' Cu1 44.12(15) 3_565 3_565 ?
Cu2 Cu2' Cu1 46.43(14) . 3_565 ?
Br1 Cu2' Cu1 107.74(15) 3_565 3_565 ?
Br2 Cu2' Cu1 106.57(16) . 3_565 ?
Br3 Cu2' Cu1 55.53(10) . 3_565 ?
Cu1 Cu2' Cu1' 43.77(15) . . ?
Cu1' Cu2' Cu1' 90.29(17) 3_565 . ?
Cu2 Cu2' Cu1' 46.49(15) . . ?
Br1 Cu2' Cu1' 107.34(15) 3_565 . ?
Br2 Cu2' Cu1' 55.09(11) . . ?
Br3 Cu2' Cu1' 106.79(15) . . ?
Cu1 Cu2' Cu1' 59.88(13) 3_565 . ?
Cu1 Cu2' Cu2 45.92(14) . 3_565 ?
Cu1' Cu2' Cu2 46.31(14) 3_565 3_565 ?
Cu2 Cu2' Cu2 92.11(16) . 3_565 ?
Br1 Cu2' Cu2 55.60(11) 3_565 3_565 ?
Br2 Cu2' Cu2 107.56(16) . 3_565 ?
Br3 Cu2' Cu2 107.86(14) . 3_565 ?
Cu1 Cu2' Cu2 59.92(12) 3_565 3_565 ?
Cu1' Cu2' Cu2 60.06(13) . 3_565 ?
Cu3' Cu3 Br5 119.4(18) 3_646 . ?
Cu3' Cu3 Br5' 79.0(16) 3_646 . ?
Br5 Cu3 Br5' 64.8(13) . . ?
Cu3' Cu3 Br4 61.0(16) 3_646 . ?
Br5 Cu3 Br4 176.1(14) . . ?
Br5' Cu3 Br4 112.0(14) . . ?
Cu3' Cu3 Cu4' 97.7(14) 3_646 . ?
Br5 Cu3 Cu4' 105.8(15) . . ?
Br5' Cu3 Cu4' 63.0(14) . . ?
Br4 Cu3 Cu4' 70.4(10) . . ?
Cu3' Cu3 Cu4 47.8(14) 3_646 . ?
Br5 Cu3 Cu4 75.4(9) . . ?
Br5' Cu3 Cu4 39.1(12) . . ?
Br4 Cu3 Cu4 103.6(7) . . ?
Cu4' Cu3 Cu4 93.3(8) . . ?
Cu3' Cu3 Br6' 15.8(11) 3_646 . ?
Br5 Cu3 Br6' 113.5(12) . . ?
Br5' Cu3 Br6' 88.1(15) . . ?
Br4 Cu3 Br6' 67.9(7) . . ?
Cu4' Cu3 Br6' 113.4(11) . . ?
Cu4 Cu3 Br6' 51.7(7) . . ?
Cu3' Cu3 Cu4 68.4(13) 3_646 3_646 ?
Br5 Cu3 Cu4 132.5(13) . 3_646 ?
Br5' Cu3 Cu4 72.3(13) . 3_646 ?
Br4 Cu3 Cu4 43.6(5) . 3_646 ?
Cu4' Cu3 Cu4 32.7(8) . 3_646 ?
Cu4 Cu3 Cu4 84.1(7) . 3_646 ?
Br6' Cu3 Cu4 83.3(8) . 3_646 ?
Cu3 Cu3' Br6' 150.6(19) 3_646 3_646 ?
Cu3 Cu3' Cu4 103.0(16) 3_646 3_646 ?
Br6' Cu3' Cu4 82.4(18) 3_646 3_646 ?
Cu3 Cu3' Br5' 123(2) 3_646 . ?
Br6' Cu3' Br5' 85.1(15) 3_646 . ?
Cu4 Cu3' Br5' 90.8(15) 3_646 . ?
Cu3 Cu3' Br5' 63.5(14) 3_646 3_646 ?
Br6' Cu3' Br5' 130(2) 3_646 3_646 ?
Cu4 Cu3' Br5' 47.4(12) 3_646 3_646 ?
Br5' Cu3' Br5' 91.3(17) . 3_646 ?
Cu3 Cu3' Br4 87.4(17) 3_646 3_646 ?
Br6' Cu3' Br4 103.1(16) 3_646 3_646 ?
Cu4 Cu3' Br4 148.5(11) 3_646 3_646 ?
Br5' Cu3' Br4 59.3(14) . 3_646 ?
Br5' Cu3' Br4 117.8(17) 3_646 3_646 ?
Cu3 Cu3' Cu4' 144(2) 3_646 . ?
Br6' Cu3' Cu4' 48(2) 3_646 . ?
Cu4 Cu3' Cu4' 41.3(12) 3_646 . ?
Br5' Cu3' Cu4' 68.3(18) . . ?
Br5' Cu3' Cu4' 84(2) 3_646 . ?
Br4 Cu3' Cu4' 122.5(12) 3_646 . ?
Cu3 Cu3' Br5 30.8(10) 3_646 3_646 ?
Br6' Cu3' Br5 132(2) 3_646 3_646 ?
Cu4 Cu3' Br5 75.1(11) 3_646 3_646 ?
Br5' Cu3' Br5 135.9(16) . 3_646 ?
Br5' Cu3' Br5 48.6(11) 3_646 3_646 ?
Br4 Cu3' Br5 118.1(12) 3_646 3_646 ?
Cu4' Cu3' Br5 115.5(16) . 3_646 ?
Cu3 Cu3' Cu4 83.4(14) 3_646 . ?
Br6' Cu3' Cu4 124.0(14) 3_646 . ?
Cu4 Cu3' Cu4 103.2(10) 3_646 . ?
Br5' Cu3' Cu4 39.9(12) . . ?
Br5' Cu3' Cu4 73.8(13) 3_646 . ?
Br4 Cu3' Cu4 47.8(8) 3_646 . ?
Cu4' Cu3' Cu4 102(2) . . ?
Br5 Cu3' Cu4 102.2(9) 3_646 . ?
Cu3 Cu3' Cu3' 93.0(12) 3_646 3_646 ?
Br6' Cu3' Cu3' 114.2(16) 3_646 3_646 ?
Cu4 Cu3' Cu3' 60.8(11) 3_646 3_646 ?
Br5' Cu3' Cu3' 47.3(12) . 3_646 ?
Br5' Cu3' Cu3' 44.0(12) 3_646 3_646 ?
Br4 Cu3' Cu3' 89.3(14) 3_646 3_646 ?
Cu4' Cu3' Cu3' 70(2) . 3_646 ?
Br5 Cu3' Cu3' 90.7(10) 3_646 3_646 ?
Cu4 Cu3' Cu3' 42.4(8) . 3_646 ?
Cu3 Cu3' Cu4' 56.5(11) 3_646 3_646 ?
Br6' Cu3' Cu4' 152.8(15) 3_646 3_646 ?
Cu4 Cu3' Cu4' 95.0(10) 3_646 3_646 ?
Br5' Cu3' Cu4' 67.8(14) . 3_646 ?
Br5' Cu3' Cu4' 52.1(13) 3_646 3_646 ?
Br4 Cu3' Cu4' 65.8(10) 3_646 3_646 ?
Cu4' Cu3' Cu4' 114.8(19) . 3_646 ?
Br5 Cu3' Cu4' 72.1(9) 3_646 3_646 ?
Cu4 Cu3' Cu4' 30.2(6) . 3_646 ?
Cu3' Cu3' Cu4' 44.4(9) 3_646 3_646 ?
Br6 Cu4 Cu4' 84(3) . 3_646 ?
Br6 Cu4 Br5' 141(3) . . ?
Cu4' Cu4 Br5' 133(3) 3_646 . ?
Br6 Cu4 Br4 87(3) . 3_646 ?
Cu4' Cu4 Br4 112(3) 3_646 3_646 ?
Br5' Cu4 Br4 69.5(14) . 3_646 ?
Br6 Cu4 Cu3' 142(3) . 3_646 ?
Cu4' Cu4 Cu3' 77.4(13) 3_646 3_646 ?
Br5' Cu4 Cu3' 70.2(16) . 3_646 ?
Br4 Cu4 Cu3' 130.5(11) 3_646 3_646 ?
Br6 Cu4 Br6' 106(3) . . ?
Cu4' Cu4 Br6' 44.8(19) 3_646 . ?
Br5' Cu4 Br6' 110.1(19) . . ?
Br4 Cu4 Br6' 150.0(12) 3_646 . ?
Cu3' Cu4 Br6' 40.0(8) 3_646 . ?
Br6 Cu4 Cu3' 136(3) . . ?
Cu4' Cu4 Cu3' 90(3) 3_646 . ?
Br5' Cu4 Cu3' 50.8(14) . . ?
Br4 Cu4 Cu3' 55.7(8) 3_646 . ?
Cu3' Cu4 Cu3' 76.8(10) 3_646 . ?
Br6' Cu4 Cu3' 99.7(11) . . ?
Br6 Cu4 Cu3 146.2(19) . . ?
Cu4' Cu4 Cu3 106.6(15) 3_646 . ?
Br5' Cu4 Cu3 47.2(15) . . ?
Br4 Cu4 Cu3 116.4(9) 3_646 . ?
Cu3' Cu4 Cu3 29.2(6) 3_646 . ?
Br6' Cu4 Cu3 66.7(10) . . ?
Cu3' Cu4 Cu3 76.6(9) . . ?
Br6 Cu4 Br5 123.7(13) . . ?
Cu4' Cu4 Br5 133.6(18) 3_646 . ?
Br5' Cu4 Br5 43.4(15) . . ?
Br4 Cu4 Br5 106.1(9) 3_646 . ?
Cu3' Cu4 Br5 57.8(8) 3_646 . ?
Br6' Cu4 Br5 89.5(11) . . ?
Cu3' Cu4 Br5 90.7(9) . . ?
Cu3 Cu4 Br5 29.8(5) . . ?
Br6 Cu4 Cu3 117.3(16) . 3_646 ?
Cu4' Cu4 Cu3 65(3) 3_646 3_646 ?
Br5' Cu4 Cu3 79.0(15) . 3_646 ?
Br4 Cu4 Cu3 61.3(6) 3_646 3_646 ?
Cu3' Cu4 Cu3 83.9(8) 3_646 3_646 ?
Br6' Cu4 Cu3 88.8(9) . 3_646 ?
Cu3' Cu4 Cu3 28.2(4) . 3_646 ?
Cu3 Cu4 Cu3 95.9(7) . 3_646 ?
Br5 Cu4 Cu3 116.8(8) . 3_646 ?
Br6 Cu4 Br5' 139(2) . 3_646 ?
Cu4' Cu4 Br5' 57(2) 3_646 3_646 ?
Br5' Cu4 Br5' 76.7(18) . 3_646 ?
Br4 Cu4 Br5' 98.5(11) 3_646 3_646 ?
Cu3' Cu4 Br5' 44.7(9) 3_646 3_646 ?
Br6' Cu4 Br5' 54.2(10) . 3_646 ?
Cu3' Cu4 Br5' 45.6(9) . 3_646 ?
Cu3 Cu4 Br5' 64.7(10) . 3_646 ?
Br5 Cu4 Br5' 93.4(11) . 3_646 ?
Cu3 Cu4 Br5' 40.3(8) 3_646 3_646 ?
Cu4 Cu4' Br6' 95.6(17) 3_646 3_646 ?
Cu4 Cu4' Br6 46.7(12) 3_646 3_646 ?
Br6' Cu4' Br6 115(4) 3_646 3_646 ?
Cu4 Cu4' Cu3' 61.3(13) 3_646 . ?
Br6' Cu4' Cu3' 43.2(11) 3_646 . ?
Br6 Cu4' Cu3' 101.8(15) 3_646 . ?
Cu4 Cu4' Br5' 92(3) 3_646 . ?
Br6' Cu4' Br5' 70.7(17) 3_646 . ?
Br6 Cu4' Br5' 137(4) 3_646 . ?
Cu3' Cu4' Br5' 51.5(14) . . ?
Cu4 Cu4' Cu3 83(4) 3_646 . ?
Br6' Cu4' Cu3 117(3) 3_646 . ?
Br6 Cu4' Cu3 108(4) 3_646 . ?
Cu3' Cu4' Cu3 86(3) . . ?
Br5' Cu4' Cu3 46.4(18) . . ?
Cu4 Cu4' Cu3' 60(3) 3_646 3_646 ?
Br6' Cu4' Cu3' 105(3) 3_646 3_646 ?
Br6 Cu4' Cu3' 96(3) 3_646 3_646 ?
Cu3' Cu4' Cu3' 65.2(19) . 3_646 ?
Br5' Cu4' Cu3' 44.7(18) . 3_646 ?
Cu3 Cu4' Cu3' 25.8(11) . 3_646 ?
Cu2' Br1 Cu1 46.41(12) 3_565 3_565 ?
Cu2' Br1 Cu2 70.02(11) 3_565 . ?
Cu1 Br1 Cu2 48.36(11) 3_565 . ?
Cu2' Br1 Cu1' 46.46(11) 3_565 . ?
Cu1 Br1 Cu1' 68.56(11) 3_565 . ?
Cu2 Br1 Cu1' 48.46(12) . . ?
Cu1 Br2 Cu2 69.85(11) . . ?
Cu1 Br2 Cu1' 46.68(12) . . ?
Cu2 Br2 Cu1' 48.92(12) . . ?
Cu1 Br2 Cu2' 46.12(12) . . ?
Cu2 Br2 Cu2' 48.17(12) . . ?
Cu1' Br2 Cu2' 68.89(12) . . ?
Cu1' Br3 Cu2 70.07(12) 3_565 . ?
Cu1' Br3 Cu1 46.47(12) 3_565 3_565 ?
Cu2 Br3 Cu1 48.46(11) . 3_565 ?
Cu1' Br3 Cu2' 46.27(11) 3_565 . ?
Cu2 Br3 Cu2' 48.12(12) . . ?
Cu1 Br3 Cu2' 68.23(11) 3_565 . ?
Cu4 Br4 Br5' 48.2(11) 3_646 3_646 ?
Cu4 Br4 Cu3' 76.5(7) 3_646 3_646 ?
Br5' Br4 Cu3' 55.7(11) 3_646 3_646 ?
Cu4 Br4 Br6 37.3(16) 3_646 3_646 ?
Br5' Br4 Br6 81.5(17) 3_646 3_646 ?
Cu3' Br4 Br6 110.7(17) 3_646 3_646 ?
Cu4 Br4 Cu3 75.1(6) 3_646 . ?
Br5' Br4 Cu3 78.9(11) 3_646 . ?
Cu3' Br4 Cu3 31.6(5) 3_646 . ?
Br6 Br4 Cu3 96.8(14) 3_646 . ?
Cu3 Br5 Br5' 73.1(14) . . ?
Cu3 Br5 Cu3' 29.8(10) . 3_646 ?
Br5' Br5 Cu3' 60.4(12) . 3_646 ?
Cu3 Br5 Cu4 74.8(9) . . ?
Br5' Br5 Cu4 38.6(13) . . ?
Cu3' Br5 Cu4 47.1(8) 3_646 . ?
Cu4 Br5' Br5 98(2) . . ?
Cu4 Br5' Cu3 94(2) . . ?
Br5 Br5' Cu3 42.1(10) . . ?
Cu4 Br5' Cu3' 89(2) . . ?
Br5 Br5' Cu3' 152(2) . . ?
Cu3 Br5' Cu3' 110(2) . . ?
Cu4 Br5' Br4 62.3(15) . 3_646 ?
Br5 Br5' Br4 142(2) . 3_646 ?
Cu3 Br5' Br4 155(2) . 3_646 ?
Cu3' Br5' Br4 64.9(16) . 3_646 ?
Cu4 Br5' Cu3' 62.4(16) . 3_646 ?
Br5 Br5' Cu3' 71.0(15) . 3_646 ?
Cu3 Br5' Cu3' 37.5(9) . 3_646 ?
Cu3' Br5' Cu3' 88.7(17) . 3_646 ?
Br4 Br5' Cu3' 118(2) 3_646 3_646 ?
Cu4 Br5' Cu4' 135(2) . . ?
Br5 Br5' Cu4' 97(2) . . ?
Cu3 Br5' Cu4' 71(2) . . ?
Cu3' Br5' Cu4' 60.2(15) . . ?
Br4 Br5' Cu4' 120(2) 3_646 . ?
Cu3' Br5' Cu4' 83(2) 3_646 . ?
Cu4 Br5' Br6' 127(2) . 3_646 ?
Br5 Br5' Br6' 132(2) . 3_646 ?
Cu3 Br5' Br6' 110.9(19) . 3_646 ?
Cu3' Br5' Br6' 39.0(10) . 3_646 ?
Br4 Br5' Br6' 81.4(16) 3_646 3_646 ?
Cu3' Br5' Br6' 113(2) 3_646 3_646 ?
Cu4' Br5' Br6' 40.6(18) . 3_646 ?
Cu4 Br5' Cu4 103.3(18) . 3_646 ?
Br5 Br5' Cu4 107.1(17) . 3_646 ?
Cu3 Br5' Cu4 67.5(12) . 3_646 ?
Cu3' Br5' Cu4 44.5(11) . 3_646 ?
Br4 Br5' Cu4 108.8(17) 3_646 3_646 ?
Cu3' Br5' Cu4 60.6(12) 3_646 3_646 ?
Cu4' Br5' Cu4 31.8(12) . 3_646 ?
Br6' Br5' Cu4 52.2(10) 3_646 3_646 ?
Cu4 Br6 Cu4' 49(2) . 3_646 ?
Cu4 Br6 Br4 55.8(15) . 3_646 ?
Cu4' Br6 Br4 83(3) 3_646 3_646 ?
Cu3' Br6' Cu4' 88(3) 3_646 3_646 ?
Cu3' Br6' Cu4 57.6(15) 3_646 . ?
Cu4' Br6' Cu4 39.6(15) 3_646 . ?
Cu3' Br6' Br5' 55.9(13) 3_646 3_646 ?
Cu4' Br6' Br5' 69(3) 3_646 3_646 ?
Cu4 Br6' Br5' 73.6(12) . 3_646 ?
Cu3' Br6' Cu3 13.6(9) 3_646 . ?
Cu4' Br6' Cu3 97(3) 3_646 . ?
Cu4 Br6' Cu3 61.5(9) . . ?
Br5' Br6' Cu3 69.1(12) 3_646 . ?
O7 C2 C3 109.7(14) . . ?
O7 C2 C1 105.8(14) . . ?
C3 C2 C1 112.0(16) . . ?
O12 C5 C4 111(3) . . ?
O12 C5 C6 112(3) . . ?
C4 C5 C6 112(3) . . ?
O8 C8 C7 109.6(14) . . ?
O8 C8 C9 111.8(15) . . ?
C7 C8 C9 113.8(16) . . ?
C10 C11 C12 120(2) . . ?
C10 C11 O9 116.5(17) . . ?
C12 C11 O9 111.1(11) . . ?
C13 C14 O11 112(2) . . ?
C13 C14 C15 127(3) . . ?
O11 C14 C15 121(3) . . ?
O10 C17 C16 110.4(12) . . ?
O10 C17 C18 108.3(10) . . ?
C16 C17 C18 115.6(16) . . ?
O13 C20 C19 108.1(19) . . ?
O13 C20 C21 111(2) . . ?
C19 C20 C21 120(3) . . ?
C22 C23 C24 128.1(15) . . ?
C22 C23 O16 120.2(14) . . ?
C24 C23 O16 111.7(11) . . ?
C25' C25 C26 62(5) . . ?
C25 C25' C26 79(6) . . ?
O15 C26 C27 109.6(15) . . ?
O15 C26 C25' 119(4) . . ?
C27 C26 C25' 131(4) . . ?
O15 C26 C25 111.6(18) . . ?
C27 C26 C25 127.9(18) . . ?
C25' C26 C25 39(3) . . ?
O25 C29 C28 105(3) . . ?
O25 C29 C30 103(2) . . ?
C28 C29 C30 109(3) . . ?
O24 C32 C31 111(2) . . ?
O24 C32 C33 112.6(19) . . ?
C31 C32 C33 116(3) . . ?
C39 C37 O28 107(3) . . ?
C39 C37 C38 105(3) . . ?
O28 C37 C38 99(2) . . ?
O29 C41 C40 107(3) . . ?
O29 C41 C42 119(5) . . ?
C40 C41 C42 94(4) . . ?
C43 C44 O30 122(2) . . ?
C43 C44 C45 121(3) . . ?
O30 C44 C45 113(2) . . ?
C47 C46 C47' 24(3) . . ?
C47' C47 C46 87(10) . . ?
C47' C47 O27 90(9) . . ?
C46 C47 O27 117(5) . . ?
C47' C47 C48 42(10) . . ?
C46 C47 C48 111(3) . . ?
O27 C47 C48 108(2) . . ?
C47 C47' C48 121(10) . . ?
C47 C47' C46 69(9) . . ?
C48 C47' C46 131(6) . . ?
C47 C47' O27 69(9) . . ?
C48 C47' O27 123(5) . . ?
C46 C47' O27 105(5) . . ?
C47' C48 C47 17(4) . . ?
C51 C50 O32 110.5(14) . . ?
C51 C50 C49 118.3(19) . . ?
O32 C50 C49 107.9(14) . . ?
O31 C53 C54 119(3) . . ?
O31 C53 C52 110(2) . . ?
C54 C53 C52 122(4) . . ?
O31 C53 O21' 45.4(11) . . ?
C54 C53 O21' 131(3) . . ?
C52 C53 O21' 105(3) . . ?
Ti2 O1 Ti1 99.1(3) . . ?
Ti2 O1 Ti6 135.1(3) . 3 ?
Ti1 O1 Ti6 101.8(3) . 3 ?
Ti1 O2 Ti2 100.4(3) . . ?
Ti1 O2 Ti4 136.4(4) . . ?
Ti2 O2 Ti4 100.3(3) . . ?
Ti6 O3 Ti4 103.9(3) . . ?
Ti6 O3 Ti3 103.4(3) . . ?
Ti4 O3 Ti3 103.0(2) . . ?
Ti5 O4 Ti1 100.2(2) . 3 ?
Ti5 O4 Ti6 135.8(3) . . ?
Ti1 O4 Ti6 100.7(3) 3 . ?
Ti5 O5 Ti2 100.4(3) . . ?
Ti5 O5 Ti4 135.9(4) . . ?
Ti2 O5 Ti4 101.1(3) . . ?
Ti1 O6 Ti5 100.8(3) 3 . ?
Ti1 O6 Ti3 133.5(4) 3 3 ?
Ti5 O6 Ti3 101.4(3) . 3 ?
C2 O7 Ti3 173.1(8) . . ?
C8 O8 Ti6 133.0(7) . . ?
C8 O8 Ti3 126.4(8) . . ?
Ti6 O8 Ti3 100.6(3) . . ?
C11 O9 Ti6 164.8(8) . . ?
C17 O10 Ti4 132.9(8) . . ?
C17 O10 Ti6 125.7(7) . . ?
Ti4 O10 Ti6 100.2(3) . . ?
C14 O11 Ti5 169.2(13) . . ?
C5 O12 Ti1 173.8(16) . . ?
C20 O13 Ti2 171.6(13) . . ?
Ti2 O14 Ti5 100.3(3) . . ?
Ti2 O14 Ti3 135.1(4) . 3 ?
Ti5 O14 Ti3 100.8(3) . 3 ?
C26 O15 Ti4 157.3(11) . . ?
C23 O16 Ti3 130.0(14) . . ?
C23 O16 Ti4 127.6(15) . . ?
Ti3 O16 Ti4 101.8(3) . . ?
Ti7 O17 Ti9 104.8(4) . . ?
Ti7 O17 Ti10 105.5(4) . . ?
Ti9 O17 Ti10 129.1(5) . . ?
Ti7 O18 O18' 120.8(9) . . ?
Ti7 O18 O26' 97.4(10) . . ?
O18' O18 O26' 110.4(10) . . ?
Ti7 O18 O26B 60(2) . . ?
O18' O18 O26B 135(2) . . ?
O26' O18 O26B 39(2) . . ?
O18 O18' Ti7 24.6(4) . . ?
O18 O18' Ti9 123.3(7) . . ?
Ti7 O18' Ti9 98.8(4) . . ?
O18 O18' Ti8 115.8(7) . . ?
Ti7 O18' Ti8 132.0(5) . . ?
Ti9 O18' Ti8 105.1(4) . . ?
Ti1' O19 Ti12 37.2(3) . . ?
Ti1' O19 Ti8 106.1(5) . . ?
Ti12 O19 Ti8 136.0(5) . . ?
Ti1' O19 Ti9 133.8(5) . . ?
Ti12 O19 Ti9 98.1(4) . . ?
Ti8 O19 Ti9 104.3(4) . . ?
Ti2' O20 Ti7 148.7(6) . 3_647 ?
Ti2' O20 Ti12 69.6(5) . . ?
Ti7 O20 Ti12 103.1(5) 3_647 . ?
Ti2' O20 Ti11 33.4(4) . . ?
Ti7 O20 Ti11 132.2(5) 3_647 . ?
Ti12 O20 Ti11 101.8(4) . . ?
Ti1' O21 Ti12 38.5(4) . . ?
Ti1' O21 Ti7 139.3(7) . 3_647 ?
Ti12 O21 Ti7 100.8(4) . 3_647 ?
Ti1' O21 Ti10 113.1(7) . 3_647 ?
Ti12 O21 Ti10 136.3(5) . 3_647 ?
Ti7 O21 Ti10 98.3(4) 3_647 3_647 ?
O31 O21' C53 55.6(15) . . ?
O31 O21' Ti1' 91.1(17) . . ?
C53 O21' Ti1' 146(2) . . ?
O31 O21' Ti12 56.0(12) . . ?
C53 O21' Ti12 111.2(17) . . ?
Ti1' O21' Ti12 35.1(6) . . ?
Ti8 O22 Ti10 105.2(4) . 3_647 ?
Ti8 O22 Ti11 102.8(4) . 3_647 ?
Ti10 O22 Ti11 101.6(4) 3_647 3_647 ?
Ti8 O22 Ti2' 118.9(4) . 3_647 ?
Ti10 O22 Ti2' 115.2(4) 3_647 3_647 ?
Ti11 O22 Ti2' 28.2(2) 3_647 3_647 ?
Ti2' O23 O24' 92.4(10) . . ?
Ti2' O23 Ti9 150.9(6) . . ?
O24' O23 Ti9 82.5(10) . . ?
Ti2' O23 Ti12 67.8(4) . . ?
O24' O23 Ti12 146.5(10) . . ?
Ti9 O23 Ti12 101.6(4) . . ?
Ti2' O23 Ti11 34.7(4) . . ?
O24' O23 Ti11 58.4(9) . . ?
Ti9 O23 Ti11 135.8(5) . . ?
Ti12 O23 Ti11 101.2(4) . . ?
C32 O24 O24' 120.1(14) . . ?
C32 O24 Ti10 133.2(12) . . ?
O24' O24 Ti10 77.8(8) . . ?
C32 O24 Ti11 124.2(12) . . ?
O24' O24 Ti11 54.9(8) . . ?
Ti10 O24 Ti11 101.8(5) . . ?
O23 O24' O24 146.7(16) . . ?
O23 O24' Ti11 79.3(10) . . ?
O24 O24' Ti11 74.3(9) . . ?
O23 O24' Ti2' 42.8(7) . . ?
O24 O24' Ti2' 110.4(11) . . ?
Ti11 O24' Ti2' 37.0(4) . . ?
O23 O24' Ti9 58.6(8) . . ?
O24 O24' Ti9 152.3(13) . . ?
Ti11 O24' Ti9 133.1(11) . . ?
Ti2' O24' Ti9 97.2(9) . . ?
O23 O24' Ti10 149.6(14) . . ?
O24 O24' Ti10 57.4(7) . . ?
Ti11 O24' Ti10 100.6(9) . . ?
Ti2' O24' Ti10 127.3(10) . . ?
Ti9 O24' Ti10 105.8(8) . . ?
C29 O25 Ti10 149.5(15) . . ?
O26' O26 C34 95(2) . . ?
O26' O26 Ti7 81.7(13) . . ?
C34 O26 Ti7 175(2) . . ?
O26' O26 C35 49.3(17) . . ?
C34 O26 C35 49(2) . . ?
Ti7 O26 C35 128.8(19) . . ?
O26B O26' C35 87(4) . . ?
O26B O26' O26 19(3) . . ?
C35 O26' O26 80(2) . . ?
O26B O26' O18 73(4) . . ?
C35 O26' O18 158(3) . . ?
O26 O26' O18 83.3(14) . . ?
O26B O26' Ti7 47(4) . . ?
C35 O26' Ti7 134(2) . . ?
O26 O26' Ti7 56.6(11) . . ?
O18 O26' Ti7 26.8(5) . . ?
C47 O27 C47' 22(3) . . ?
C47 O27 Ti8 139(2) . . ?
C47' O27 Ti8 120(3) . . ?
C47 O27 Ti11 120(2) . 3_647 ?
C47' O27 Ti11 136(3) . 3_647 ?
Ti8 O27 Ti11 101.0(4) . 3_647 ?
C37 O28 Ti8 158.6(16) . . ?
C41 O29 Ti9 168.6(15) . . ?
C44 O30 Ti8 133.9(14) . . ?
C44 O30 Ti10 124.4(14) . 3_647 ?
Ti8 O30 Ti10 99.8(4) . 3_647 ?
O21' O31 C53 79.0(18) . . ?
O21' O31 Ti12 88.3(15) . . ?
C53 O31 Ti12 165.0(14) . . ?
O21' O31 Ti1' 53.7(14) . . ?
C53 O31 Ti1' 132.4(14) . . ?
Ti12 O31 Ti1' 34.7(3) . . ?
C50 O32 Ti11 171.9(12) . . ?
C50 O32 Ti2' 138.6(12) . . ?
Ti11 O32 Ti2' 34.9(3) . . ?
C35 C34 O26 77(3) . . ?
C35 C34 O26B 66(4) . . ?
O26 C34 O26B 13(3) . . ?
C35 C34 C36 103(4) . . ?
O26 C34 C36 90(3) . . ?
O26B C34 C36 98(4) . . ?
O26' O26B Ti7 100(5) . . ?
O26' O26B C35 51(3) . . ?
Ti7 O26B C35 151(5) . . ?
O26' O26B O18 69(4) . . ?
Ti7 O26B O18 32.2(14) . . ?
C35 O26B O18 119(4) . . ?
O26' O26B C34 89(5) . . ?
Ti7 O26B C34 151(5) . . ?
C35 O26B C34 46(2) . . ?
O18 O26B C34 150(5) . . ?
O26' C35 C34 101(4) . . ?
O26' C35 O26B 42(3) . . ?
C34 C35 O26B 68(3) . . ?
O26' C35 O26 51.0(19) . . ?
C34 C35 O26 53(3) . . ?
O26B C35 O26 16(2) . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        68.50
_diffrn_measured_fraction_theta_full 0.945
_refine_diff_density_max         2.307
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.189
####################################################################### 
# 
# 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_Ti12-Cu5I7
_database_code_depnum_ccdc_archive 'CCDC 1434300'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H126 Cu5 I7 O32 Ti12'
_chemical_formula_weight         3068.35

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'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   27.9309(6)
_cell_length_b                   15.1805(2)
_cell_length_c                   26.0787(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.756(2)
_cell_angle_gamma                90.00
_cell_volume                     10406.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11482
_cell_measurement_theta_min      4.3190
_cell_measurement_theta_max      68.7310

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5944
_exptl_absorpt_coefficient_mu    25.281
_exptl_absorpt_correction_T_min  0.35945
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            40415
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         69.04
_reflns_number_total             18816
_reflns_number_gt                12872
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1450P)²+55.4361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18816
_refine_ls_number_parameters     991
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2577
_refine_ls_wR_factor_gt          0.2208
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.56066(6) 0.85144(9) 0.58589(6) 0.0325(3) Uani 1 1 d . . .
Ti2 Ti 0.53927(6) 0.81787(9) 0.46293(6) 0.0326(3) Uani 1 1 d . . .
Ti3 Ti 0.45075(6) 0.81165(9) 0.50933(6) 0.0328(3) Uani 1 1 d . . .
Ti4 Ti 0.46428(6) 1.00374(9) 0.59442(6) 0.0308(3) Uani 1 1 d . . .
Ti5 Ti 0.38991(5) 0.98395(10) 0.48231(6) 0.0320(3) Uani 1 1 d . . .
Ti6 Ti 0.42879(6) 0.95016(9) 0.39106(5) 0.0303(3) Uani 1 1 d . . .
Ti7 Ti 0.04000(6) 1.14827(10) 0.07561(6) 0.0364(3) Uani 1 1 d . . .
Ti8 Ti 0.11075(6) 1.03199(11) 0.04309(6) 0.0373(3) Uani 1 1 d . . .
Ti9 Ti 0.06808(6) 0.90392(11) -0.04672(6) 0.0376(4) Uani 1 1 d . . .
Ti10 Ti 0.04038(6) 0.96821(10) 0.13010(6) 0.0363(3) Uani 1 1 d . . .
Ti11 Ti 0.05683(6) 0.82063(10) 0.05584(6) 0.0378(4) Uani 1 1 d . . .
Ti12 Ti -0.05155(6) 0.86006(11) 0.05814(7) 0.0399(4) Uani 1 1 d . . .
Cu1 Cu 0.2643(3) 0.5384(3) 0.2044(2) 0.217(3) Uani 1 1 d . . .
Cu2 Cu 0.2447(2) 0.4043(3) 0.24440(18) 0.181(2) Uani 1 1 d . . .
Cu3 Cu 0.2227(2) 0.4508(3) 0.32648(17) 0.1709(18) Uani 1 1 d . . .
Cu4 Cu 0.2635(2) 0.5957(2) 0.35665(16) 0.1674(18) Uani 1 1 d . . .
Cu5 Cu 0.2679(2) 0.6581(2) 0.26958(14) 0.178(2) Uani 1 1 d . . .
I1 I 0.25610(7) 0.40199(12) 0.15430(7) 0.1403(6) Uani 1 1 d . . .
I2 I 0.20660(7) 0.30436(11) 0.29130(9) 0.1493(6) Uani 1 1 d . . .
I3 I 0.23275(6) 0.50631(11) 0.41792(6) 0.1256(5) Uani 1 1 d . . .
I4 I 0.27905(6) 0.75500(9) 0.34787(5) 0.1102(4) Uani 1 1 d . . .
I5 I 0.29066(10) 0.68249(13) 0.18921(7) 0.1805(10) Uani 1 1 d . . .
I6 I 0.17350(4) 0.56687(6) 0.24042(4) 0.0801(3) Uani 1 1 d . . .
I7 I 0.32942(3) 0.49026(7) 0.32044(4) 0.0808(3) Uani 1 1 d . . .
C1 C 0.2448(9) 0.9953(16) 0.4061(12) 0.182(14) Uani 1 1 d . . .
H1A H 0.2092 0.9856 0.3994 0.272 Uiso 1 1 calc R . .
H1B H 0.2550 0.9636 0.3796 0.272 Uiso 1 1 calc R . .
H1C H 0.2508 1.0570 0.4034 0.272 Uiso 1 1 calc R . .
C2 C 0.2745(5) 0.9636(16) 0.4614(10) 0.124(8) Uani 1 1 d . . .
H2A H 0.2701 0.8996 0.4584 0.149 Uiso 1 1 calc R . .
C3 C 0.2599(11) 0.985(2) 0.5071(15) 0.229(19) Uani 1 1 d . . .
H3A H 0.2831 0.9585 0.5393 0.344 Uiso 1 1 calc R . .
H3B H 0.2261 0.9637 0.5012 0.344 Uiso 1 1 calc R . .
H3C H 0.2605 1.0480 0.5116 0.344 Uiso 1 1 calc R . .
C4 C 0.419(2) 1.074(3) 0.7174(16) 0.37(4) Uani 1 1 d DU . .
H4A H 0.4022 1.0643 0.7433 0.550 Uiso 1 1 calc R . .
H4B H 0.4011 1.1168 0.6911 0.550 Uiso 1 1 calc R . .
H4C H 0.4532 1.0945 0.7361 0.550 Uiso 1 1 calc R . .
C5 C 0.4215(9) 0.9912(15) 0.6898(8) 0.128(7) Uani 1 1 d U . .
H5A H 0.3879 0.9641 0.6742 0.154 Uiso 1 1 calc R . .
C6 C 0.457(2) 0.934(3) 0.7334(16) 0.40(4) Uani 1 1 d DU . .
H6A H 0.4429 0.9216 0.7611 0.594 Uiso 1 1 calc R . .
H6B H 0.4893 0.9637 0.7493 0.594 Uiso 1 1 calc R . .
H6C H 0.4630 0.8793 0.7174 0.594 Uiso 1 1 calc R . .
C7 C 0.4935(9) 0.7552(12) 0.6692(7) 0.120(7) Uani 1 1 d . . .
H7A H 0.4875 0.7130 0.6938 0.181 Uiso 1 1 calc R . .
H7B H 0.4671 0.7989 0.6601 0.181 Uiso 1 1 calc R . .
H7C H 0.5259 0.7831 0.6863 0.181 Uiso 1 1 calc R . .
C8 C 0.4936(5) 0.7093(8) 0.6184(5) 0.067(3) Uani 1 1 d . . .
H8A H 0.4587 0.6883 0.6010 0.080 Uiso 1 1 calc R . .
C9 C 0.5247(9) 0.6337(9) 0.6237(7) 0.118(7) Uani 1 1 d . . .
H9A H 0.5230 0.6136 0.5882 0.177 Uiso 1 1 calc R . .
H9B H 0.5129 0.5879 0.6419 0.177 Uiso 1 1 calc R . .
H9C H 0.5592 0.6483 0.6446 0.177 Uiso 1 1 calc R . .
C10 C 0.6377(8) 0.7927(19) 0.7440(7) 0.148(10) Uani 1 1 d . . .
H10A H 0.6135 0.7459 0.7399 0.221 Uiso 1 1 calc R . .
H10B H 0.6231 0.8472 0.7501 0.221 Uiso 1 1 calc R . .
H10C H 0.6678 0.7804 0.7745 0.221 Uiso 1 1 calc R . .
C11 C 0.6514(6) 0.7998(11) 0.6927(6) 0.093(5) Uani 1 1 d . . .
H11A H 0.6649 0.7422 0.6873 0.111 Uiso 1 1 calc R . .
C12 C 0.6906(6) 0.8658(12) 0.6935(7) 0.100(5) Uani 1 1 d . . .
H12A H 0.6983 0.8618 0.6603 0.149 Uiso 1 1 calc R . .
H12B H 0.7209 0.8548 0.7239 0.149 Uiso 1 1 calc R . .
H12C H 0.6782 0.9238 0.6966 0.149 Uiso 1 1 calc R . .
C13 C 0.6181(6) 0.6312(8) 0.5280(6) 0.084(4) Uani 1 1 d . . .
H13A H 0.5893 0.6071 0.5353 0.125 Uiso 1 1 calc R . .
H13B H 0.6470 0.5933 0.5433 0.125 Uiso 1 1 calc R . .
H13C H 0.6105 0.6356 0.4893 0.125 Uiso 1 1 calc R . .
C14 C 0.6297(4) 0.7195(7) 0.5527(5) 0.059(3) Uani 1 1 d . . .
H14A H 0.6383 0.7107 0.5920 0.071 Uiso 1 1 calc R . .
C15 C 0.6742(5) 0.7631(12) 0.5456(8) 0.098(5) Uani 1 1 d . . .
H15A H 0.6794 0.8194 0.5634 0.147 Uiso 1 1 calc R . .
H15B H 0.6684 0.7712 0.5074 0.147 Uiso 1 1 calc R . .
H15C H 0.7039 0.7271 0.5612 0.147 Uiso 1 1 calc R . .
C16 C 0.5811(13) 0.6406(16) 0.3653(12) 0.203(16) Uani 1 1 d . . .
H16A H 0.5479 0.6170 0.3603 0.305 Uiso 1 1 calc R . .
H16B H 0.6058 0.6108 0.3951 0.305 Uiso 1 1 calc R . .
H16C H 0.5891 0.6321 0.3327 0.305 Uiso 1 1 calc R . .
C17 C 0.5816(6) 0.7337(11) 0.3773(6) 0.086(4) Uani 1 1 d . . .
H17A H 0.5590 0.7624 0.3443 0.103 Uiso 1 1 calc R . .
C18 C 0.6305(9) 0.7709(18) 0.3880(9) 0.148(9) Uani 1 1 d . . .
H18A H 0.6433 0.7549 0.3594 0.221 Uiso 1 1 calc R . .
H18B H 0.6531 0.7491 0.4222 0.221 Uiso 1 1 calc R . .
H18C H 0.6283 0.8339 0.3896 0.221 Uiso 1 1 calc R . .
C19 C 0.4327(7) 0.6948(11) 0.3686(7) 0.108(6) Uani 1 1 d . . .
H19A H 0.4163 0.6447 0.3474 0.161 Uiso 1 1 calc R . .
H19B H 0.4593 0.7153 0.3559 0.161 Uiso 1 1 calc R . .
H19C H 0.4083 0.7410 0.3647 0.161 Uiso 1 1 calc R . .
C20 C 0.4543(7) 0.6701(7) 0.4252(5) 0.080(4) Uani 1 1 d . . .
H20A H 0.4229 0.6675 0.4340 0.096 Uiso 1 1 calc R . .
C21 C 0.4741(9) 0.5872(8) 0.4446(8) 0.139(9) Uani 1 1 d . . .
H21A H 0.4558 0.5426 0.4195 0.209 Uiso 1 1 calc R . .
H21B H 0.4707 0.5770 0.4795 0.209 Uiso 1 1 calc R . .
H21C H 0.5094 0.5850 0.4480 0.209 Uiso 1 1 calc R . .
C22 C 0.3221(7) 0.9218(11) 0.2404(7) 0.109(7) Uani 1 1 d . . .
H22A H 0.2981 0.9227 0.2594 0.164 Uiso 1 1 calc R . .
H22B H 0.3079 0.8902 0.2067 0.164 Uiso 1 1 calc R . .
H22C H 0.3297 0.9811 0.2329 0.164 Uiso 1 1 calc R . .
C23 C 0.3692(5) 0.8777(9) 0.2744(4) 0.069(3) Uani 1 1 d . . .
H23A H 0.3600 0.8179 0.2817 0.082 Uiso 1 1 calc R . .
C24 C 0.4091(11) 0.870(2) 0.2521(9) 0.181(13) Uani 1 1 d . . .
H24A H 0.4376 0.8402 0.2775 0.271 Uiso 1 1 calc R . .
H24B H 0.4195 0.9278 0.2450 0.271 Uiso 1 1 calc R . .
H24C H 0.3972 0.8373 0.2187 0.271 Uiso 1 1 calc R . .
C25 C 0.3299(9) 0.7383(16) 0.5392(14) 0.186(14) Uani 1 1 d . . .
H25A H 0.3237 0.7982 0.5271 0.279 Uiso 1 1 calc R . .
H25B H 0.3506 0.7373 0.5771 0.279 Uiso 1 1 calc R . .
H25C H 0.2982 0.7093 0.5345 0.279 Uiso 1 1 calc R . .
C26 C 0.3562(5) 0.6930(11) 0.5077(6) 0.088(5) Uani 1 1 d . . .
H26A H 0.3337 0.6939 0.4696 0.106 Uiso 1 1 calc R . .
C27 C 0.3681(9) 0.5983(11) 0.5231(10) 0.135(8) Uani 1 1 d . . .
H27A H 0.3850 0.5726 0.5002 0.203 Uiso 1 1 calc R . .
H27B H 0.3371 0.5670 0.5186 0.203 Uiso 1 1 calc R . .
H27C H 0.3899 0.5948 0.5605 0.203 Uiso 1 1 calc R . .
C28 C -0.1715(10) 0.726(2) 0.0007(9) 0.205(16) Uani 1 1 d U . .
H28A H -0.1686 0.7655 -0.0269 0.307 Uiso 1 1 calc R . .
H28B H -0.2064 0.7091 -0.0077 0.307 Uiso 1 1 calc R . .
H28C H -0.1511 0.6746 0.0020 0.307 Uiso 1 1 calc R . .
C29 C -0.1549(7) 0.7675(13) 0.0502(8) 0.109(6) Uani 1 1 d U . .
H29A H -0.1756 0.8210 0.0452 0.131 Uiso 1 1 calc R . .
C30 C -0.1649(10) 0.723(2) 0.0891(11) 0.186(14) Uani 1 1 d . . .
H30A H -0.1997 0.7035 0.0760 0.279 Uiso 1 1 calc R . .
H30B H -0.1593 0.7598 0.1204 0.279 Uiso 1 1 calc R . .
H30C H -0.1429 0.6723 0.0990 0.279 Uiso 1 1 calc R . .
C31 C -0.0343(10) 0.8135(18) 0.2033(10) 0.182(14) Uani 1 1 d . . .
H31A H -0.0034 0.7870 0.2024 0.273 Uiso 1 1 calc R . .
H31B H -0.0627 0.7774 0.1834 0.273 Uiso 1 1 calc R . .
H31C H -0.0330 0.8185 0.2405 0.273 Uiso 1 1 calc R . .
C32 C -0.0396(7) 0.8954(10) 0.1802(6) 0.084(4) Uani 1 1 d . . .
H32A H -0.0126 0.9268 0.2084 0.101 Uiso 1 1 calc R . .
C33 C -0.0801(8) 0.9540(16) 0.1734(8) 0.134(9) Uani 1 1 d . . .
H33A H -0.0916 0.9495 0.2041 0.201 Uiso 1 1 calc R . .
H33B H -0.1075 0.9394 0.1407 0.201 Uiso 1 1 calc R . .
H33C H -0.0689 1.0131 0.1708 0.201 Uiso 1 1 calc R . .
C34 C 0.0653(17) 1.032(2) 0.2897(10) 0.26(2) Uani 1 1 d U . .
H34A H 0.0323 1.0052 0.2760 0.394 Uiso 1 1 calc R . .
H34B H 0.0642 1.0810 0.3127 0.394 Uiso 1 1 calc R . .
H34C H 0.0898 0.9899 0.3103 0.394 Uiso 1 1 calc R . .
C35 C 0.0805(8) 1.0653(14) 0.2420(6) 0.119(7) Uani 1 1 d U . .
H35A H 0.0612 1.1196 0.2292 0.143 Uiso 1 1 calc R . .
C36 C 0.1335(13) 1.088(2) 0.2542(12) 0.236(19) Uani 1 1 d . . .
H36A H 0.1440 1.1271 0.2847 0.355 Uiso 1 1 calc R . .
H36B H 0.1380 1.1156 0.2231 0.355 Uiso 1 1 calc R . .
H36C H 0.1537 1.0350 0.2629 0.355 Uiso 1 1 calc R . .
C37 C 0.0440(14) 1.3748(18) 0.1485(13) 0.206(16) Uani 1 1 d U . .
H37A H 0.0209 1.3494 0.1645 0.309 Uiso 1 1 calc R . .
H37B H 0.0256 1.3916 0.1116 0.309 Uiso 1 1 calc R . .
H37C H 0.0598 1.4259 0.1689 0.309 Uiso 1 1 calc R . .
C38 C 0.0820(8) 1.3119(9) 0.1492(6) 0.098(5) Uani 1 1 d U . .
H38A H 0.1000 1.2957 0.1872 0.118 Uiso 1 1 calc R . .
C39 C 0.1161(13) 1.351(2) 0.1295(13) 0.23(2) Uani 1 1 d . . .
H39A H 0.1452 1.3139 0.1358 0.350 Uiso 1 1 calc R . .
H39B H 0.1266 1.4067 0.1477 0.350 Uiso 1 1 calc R . .
H39C H 0.1005 1.3615 0.0911 0.350 Uiso 1 1 calc R . .
C40 C 0.1302(12) 0.5940(15) 0.0438(16) 0.207(16) Uani 1 1 d . . .
H40A H 0.1056 0.5636 0.0555 0.311 Uiso 1 1 calc R . .
H40B H 0.1607 0.5593 0.0526 0.311 Uiso 1 1 calc R . .
H40C H 0.1167 0.6029 0.0051 0.311 Uiso 1 1 calc R . .
C41 C 0.1408(8) 0.6716(11) 0.0688(9) 0.113(6) Uani 1 1 d . . .
H41A H 0.1549 0.6579 0.1078 0.135 Uiso 1 1 calc R . .
C42 C 0.1824(7) 0.7258(18) 0.0562(10) 0.148(10) Uani 1 1 d . . .
H42A H 0.1931 0.7734 0.0817 0.222 Uiso 1 1 calc R . .
H42B H 0.1689 0.7491 0.0199 0.222 Uiso 1 1 calc R . .
H42C H 0.2109 0.6886 0.0590 0.222 Uiso 1 1 calc R . .
C43 C 0.0793(14) 0.782(2) -0.1600(14) 0.24(2) Uani 1 1 d . . .
H43A H 0.0548 0.8284 -0.1684 0.363 Uiso 1 1 calc R . .
H43B H 0.0644 0.7292 -0.1513 0.363 Uiso 1 1 calc R . .
H43C H 0.0897 0.7705 -0.1909 0.363 Uiso 1 1 calc R . .
C44 C 0.1218(7) 0.8058(12) -0.1152(7) 0.096(5) Uani 1 1 d . . .
H44A H 0.1385 0.8528 -0.1287 0.115 Uiso 1 1 calc R . .
C45 C 0.1558(12) 0.7402(16) -0.1009(12) 0.184(14) Uani 1 1 d . . .
H45A H 0.1869 0.7616 -0.0749 0.276 Uiso 1 1 calc R . .
H45B H 0.1623 0.7188 -0.1325 0.276 Uiso 1 1 calc R . .
H45C H 0.1426 0.6933 -0.0849 0.276 Uiso 1 1 calc R . .
C46 C 0.1200(6) 0.8137(10) 0.2275(5) 0.083(4) Uani 1 1 d . . .
H46A H 0.0914 0.7749 0.2212 0.125 Uiso 1 1 calc R . .
H46B H 0.1128 0.8688 0.2416 0.125 Uiso 1 1 calc R . .
H46C H 0.1496 0.7874 0.2535 0.125 Uiso 1 1 calc R . .
C47 C 0.1294(4) 0.8295(8) 0.1752(4) 0.058(3) Uani 1 1 d . . .
H47A H 0.1370 0.7722 0.1625 0.070 Uiso 1 1 calc R . .
C48 C 0.1731(5) 0.8866(13) 0.1813(7) 0.096(5) Uani 1 1 d . . .
H48A H 0.1773 0.8941 0.1465 0.144 Uiso 1 1 calc R . .
H48B H 0.2032 0.8602 0.2063 0.144 Uiso 1 1 calc R . .
H48C H 0.1675 0.9429 0.1950 0.144 Uiso 1 1 calc R . .
C49 C 0.2434(11) 1.124(2) 0.1368(13) 0.24(2) Uani 1 1 d . . .
H49A H 0.2173 1.1674 0.1334 0.365 Uiso 1 1 calc R . .
H49B H 0.2743 1.1535 0.1382 0.365 Uiso 1 1 calc R . .
H49C H 0.2491 1.0910 0.1696 0.365 Uiso 1 1 calc R . .
C50 C 0.2276(5) 1.066(2) 0.0904(10) 0.162(10) Uani 1 1 d U . .
H50A H 0.2332 1.1027 0.0622 0.194 Uiso 1 1 calc R . .
C51 C 0.2520(11) 0.975(3) 0.0806(11) 0.28(2) Uani 1 1 d U . .
H51A H 0.2313 0.9498 0.0466 0.420 Uiso 1 1 calc R . .
H51B H 0.2538 0.9347 0.1097 0.420 Uiso 1 1 calc R . .
H51C H 0.2856 0.9854 0.0798 0.420 Uiso 1 1 calc R . .
C52 C -0.0188(10) 0.6151(11) 0.0267(9) 0.154(11) Uani 1 1 d . . .
H52A H -0.0436 0.6431 -0.0038 0.232 Uiso 1 1 calc R . .
H52B H -0.0307 0.5575 0.0319 0.232 Uiso 1 1 calc R . .
H52C H 0.0127 0.6098 0.0199 0.232 Uiso 1 1 calc R . .
C53 C -0.0111(6) 0.6675(7) 0.0751(7) 0.085(4) Uani 1 1 d . . .
H53A H -0.0440 0.6661 0.0808 0.102 Uiso 1 1 calc R . .
C54 C 0.0249(9) 0.6352(12) 0.1259(9) 0.133(8) Uani 1 1 d . . .
H54A H 0.0179 0.5743 0.1305 0.200 Uiso 1 1 calc R . .
H54B H 0.0217 0.6689 0.1557 0.200 Uiso 1 1 calc R . .
H54C H 0.0588 0.6409 0.1250 0.200 Uiso 1 1 calc R . .
O1 O 0.5120(2) 0.8795(3) 0.5134(2) 0.0269(11) Uani 1 1 d . . .
O2 O 0.4925(2) 0.8935(3) 0.4032(2) 0.0319(12) Uani 1 1 d . . .
O3 O 0.4297(2) 0.9130(4) 0.5461(2) 0.0352(12) Uani 1 1 d . . .
O4 O 0.4185(2) 1.0749(4) 0.5350(2) 0.0334(12) Uani 1 1 d . . .
O5 O 0.3986(2) 1.0443(4) 0.4224(2) 0.0335(12) Uani 1 1 d . . .
O6 O 0.4119(2) 0.8869(4) 0.4461(2) 0.0349(12) Uani 1 1 d . . .
O7 O 0.4703(2) 1.0509(4) 0.3843(2) 0.0328(12) Uani 1 1 d . . .
O8 O 0.0879(2) 1.0248(4) -0.0365(2) 0.0395(13) Uani 1 1 d . . .
O9 O 0.0990(2) 0.9092(4) 0.0331(2) 0.0384(13) Uani 1 1 d . . .
O10 O 0.0735(2) 1.1444(4) 0.0232(2) 0.0397(13) Uani 1 1 d . . .
O11 O 0.0837(2) 1.0435(4) 0.1009(2) 0.0379(13) Uani 1 1 d . . .
O12 O 0.0040(2) 0.9258(4) -0.1018(2) 0.0369(13) Uani 1 1 d . . .
O13 O 0.0108(2) 0.9186(3) 0.0564(2) 0.0297(11) Uani 1 1 d . . .
O14 O -0.0247(2) 1.1806(4) 0.0251(2) 0.0379(13) Uani 1 1 d . . .
O15 O 0.3254(2) 0.9744(5) 0.4722(3) 0.0538(17) Uani 1 1 d . . .
O16 O 0.4437(3) 1.0064(5) 0.6506(3) 0.0530(17) Uani 1 1 d . . .
O17 O 0.5018(2) 0.7731(4) 0.5806(2) 0.0404(14) Uani 1 1 d . . .
O18 O 0.6058(3) 0.8138(4) 0.6470(2) 0.0464(15) Uani 1 1 d . . .
O19 O 0.5853(2) 0.7775(4) 0.5361(2) 0.0404(14) Uani 1 1 d . . .
O20 O 0.5631(3) 0.7552(4) 0.4200(3) 0.0463(15) Uani 1 1 d . . .
O21 O 0.4795(2) 0.7427(3) 0.4612(2) 0.0388(13) Uani 1 1 d . . .
O22 O 0.3887(3) 0.9224(5) 0.3258(2) 0.0498(16) Uani 1 1 d . . .
O23 O 0.4020(3) 0.7389(4) 0.5100(3) 0.0461(15) Uani 1 1 d . . .
O24 O -0.1027(3) 0.7988(5) 0.0635(3) 0.0580(19) Uani 1 1 d . . .
O25 O -0.0193(3) 0.9006(4) 0.1352(3) 0.0452(15) Uani 1 1 d . . .
O26 O 0.0647(3) 1.0058(5) 0.1982(3) 0.0526(17) Uani 1 1 d . . .
O27 O 0.0622(3) 1.2349(5) 0.1206(3) 0.062(2) Uani 1 1 d . . .
O28 O -0.0033(3) 0.7596(4) 0.0656(3) 0.0471(15) Uani 1 1 d . . .
O29 O 0.0982(3) 0.7307(5) 0.0630(3) 0.0565(18) Uani 1 1 d . . .
O30 O 0.1062(3) 0.8447(5) -0.0757(3) 0.0560(18) Uani 1 1 d . . .
O31 O 0.0842(2) 0.8637(4) 0.1333(2) 0.0404(14) Uani 1 1 d . . .
O32 O 0.1758(3) 1.0515(6) 0.0685(3) 0.0608(19) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O18 1.761(6) . ?
Ti1 O1 1.967(5) . ?
Ti1 O17 1.997(6) . ?
Ti1 O7 2.001(6) 3_676 ?
Ti1 O5 2.004(6) 3_676 ?
Ti1 O19 2.006(6) . ?
Ti1 Ti6 3.066(2) 3_676 ?
Ti1 Ti2 3.099(2) . ?
Ti1 Ti3 3.103(2) . ?
Ti2 O20 1.763(6) . ?
Ti2 O1 1.965(5) . ?
Ti2 O4 2.000(6) 3_676 ?
Ti2 O19 2.002(6) . ?
Ti2 O21 2.009(6) . ?
Ti2 O2 2.018(6) . ?
Ti2 Ti4 3.079(2) 3_676 ?
Ti2 Ti3 3.100(2) . ?
Ti3 O23 1.758(6) . ?
Ti3 O1 1.969(5) . ?
Ti3 O6 1.998(6) . ?
Ti3 O21 2.000(6) . ?
Ti3 O3 2.004(6) . ?
Ti3 O17 2.010(6) . ?
Ti3 Ti5 3.069(2) . ?
Ti4 O16 1.745(6) . ?
Ti4 O3 1.896(6) . ?
Ti4 O7 1.910(6) 3_676 ?
Ti4 O2 1.961(6) 3_676 ?
Ti4 O4 1.965(6) . ?
Ti4 Ti6 2.964(2) 3_676 ?
Ti4 Ti5 2.975(2) . ?
Ti4 Ti2 3.079(2) 3_676 ?
Ti5 O15 1.736(6) . ?
Ti5 O5 1.896(6) . ?
Ti5 O4 1.922(6) . ?
Ti5 O6 1.958(6) . ?
Ti5 O3 1.979(6) . ?
Ti5 Ti6 2.975(2) . ?
Ti6 O22 1.743(6) . ?
Ti6 O2 1.903(6) . ?
Ti6 O6 1.913(6) . ?
Ti6 O7 1.963(6) . ?
Ti6 O5 1.973(6) . ?
Ti6 Ti4 2.964(2) 3_676 ?
Ti6 Ti1 3.066(2) 3_676 ?
Ti7 O27 1.731(7) . ?
Ti7 O10 1.901(7) . ?
Ti7 O14 1.906(6) . ?
Ti7 O12 1.952(6) 3_575 ?
Ti7 O11 1.977(6) . ?
Ti7 Ti9 2.962(2) 3_575 ?
Ti7 Ti8 2.979(2) . ?
Ti7 Ti10 3.079(2) . ?
Ti8 O32 1.737(7) . ?
Ti8 O9 1.894(6) . ?
Ti8 O11 1.910(6) . ?
Ti8 O8 1.957(6) . ?
Ti8 O10 1.975(6) . ?
Ti8 Ti9 2.966(2) . ?
Ti8 Ti12 3.072(2) 3_575 ?
Ti9 O30 1.748(7) . ?
Ti9 O12 1.908(6) . ?
Ti9 O8 1.909(7) . ?
Ti9 O9 1.968(6) . ?
Ti9 O14 1.973(6) 3_575 ?
Ti9 Ti7 2.962(2) 3_575 ?
Ti9 Ti11 3.069(2) . ?
Ti10 O26 1.768(6) . ?
Ti10 O13 1.968(5) . ?
Ti10 O31 1.988(6) . ?
Ti10 O11 1.992(6) . ?
Ti10 O25 2.001(7) . ?
Ti10 O12 2.013(6) 3_575 ?
Ti10 Ti12 3.091(2) . ?
Ti10 Ti11 3.096(2) . ?
Ti11 O29 1.757(7) . ?
Ti11 O13 1.969(5) . ?
Ti11 O14 1.996(6) 3_575 ?
Ti11 O9 2.005(6) . ?
Ti11 O28 2.007(7) . ?
Ti11 O31 2.012(6) . ?
Ti11 Ti12 3.106(2) . ?
Ti12 O24 1.749(7) . ?
Ti12 O13 1.970(6) . ?
Ti12 O10 1.999(6) 3_575 ?
Ti12 O28 2.001(7) . ?
Ti12 O25 2.001(7) . ?
Ti12 O8 2.004(7) 3_575 ?
Ti12 Ti8 3.072(2) 3_575 ?
Cu1 I5 2.384(4) . ?
Cu1 I1 2.418(4) . ?
Cu1 Cu2 2.432(5) . ?
Cu1 Cu5 2.467(5) . ?
Cu1 I6 3.018(6) . ?
Cu1 I7 3.046(6) . ?
Cu2 I2 2.410(4) . ?
Cu2 I1 2.476(4) . ?
Cu2 Cu3 2.520(5) . ?
Cu2 I7 2.839(5) . ?
Cu3 I2 2.388(4) . ?
Cu3 I3 2.454(4) . ?
Cu3 Cu4 2.482(5) . ?
Cu3 I6 2.819(5) . ?
Cu3 I7 3.097(5) . ?
Cu4 I3 2.463(3) . ?
Cu4 I4 2.481(4) . ?
Cu4 Cu5 2.500(5) . ?
Cu4 I7 2.831(5) . ?
Cu5 I5 2.416(4) . ?
Cu5 I4 2.449(3) . ?
Cu5 I6 2.844(5) . ?
Cu5 I7 3.109(5) . ?
C1 C2 1.48(3) . ?
C2 O15 1.363(15) . ?
C2 C3 1.42(3) . ?
C4 C5 1.46(4) . ?
C5 O16 1.383(14) . ?
C5 C6 1.51(4) . ?
C7 C8 1.50(2) . ?
C8 C9 1.42(2) . ?
C8 O17 1.452(11) . ?
C10 C11 1.51(3) . ?
C11 O18 1.436(14) . ?
C11 C12 1.48(2) . ?
C13 C14 1.475(18) . ?
C14 O19 1.463(11) . ?
C14 C15 1.48(2) . ?
C16 C17 1.45(3) . ?
C17 O20 1.415(13) . ?
C17 C18 1.42(3) . ?
C19 C20 1.44(2) . ?
C20 C21 1.399(19) . ?
C20 O21 1.466(11) . ?
C22 C23 1.48(2) . ?
C23 C24 1.43(2) . ?
C23 O22 1.435(11) . ?
C25 C26 1.45(3) . ?
C26 O23 1.439(13) . ?
C26 C27 1.50(2) . ?
C28 C29 1.37(3) . ?
C29 C30 1.33(3) . ?
C29 O24 1.459(17) . ?
C31 C32 1.37(2) . ?
C32 C33 1.40(2) . ?
C32 O25 1.466(12) . ?
C34 C35 1.53(3) . ?
C35 O26 1.403(14) . ?
C35 C36 1.45(4) . ?
C37 C38 1.42(3) . ?
C38 C39 1.36(3) . ?
C38 O27 1.396(14) . ?
C40 C41 1.33(3) . ?
C41 O29 1.459(16) . ?
C41 C42 1.55(3) . ?
C43 C44 1.40(4) . ?
C44 C45 1.34(3) . ?
C44 O30 1.381(14) . ?
C46 C47 1.494(18) . ?
C47 O31 1.458(11) . ?
C47 C48 1.461(19) . ?
C49 C50 1.45(4) . ?
C50 O32 1.379(16) . ?
C50 C51 1.60(4) . ?
C52 C53 1.45(2) . ?
C53 O28 1.450(12) . ?
C53 C54 1.45(2) . ?
O2 Ti4 1.961(6) 3_676 ?
O4 Ti2 2.000(6) 3_676 ?
O5 Ti1 2.004(6) 3_676 ?
O7 Ti4 1.910(6) 3_676 ?
O7 Ti1 2.001(6) 3_676 ?
O8 Ti12 2.004(7) 3_575 ?
O10 Ti12 1.999(6) 3_575 ?
O12 Ti7 1.952(6) 3_575 ?
O12 Ti10 2.013(6) 3_575 ?
O14 Ti9 1.973(6) 3_575 ?
O14 Ti11 1.996(6) 3_575 ?

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
O18 Ti1 O1 172.6(3) . . ?
O18 Ti1 O17 101.0(3) . . ?
O1 Ti1 O17 77.2(2) . . ?
O18 Ti1 O7 99.3(3) . 3_676 ?
O1 Ti1 O7 87.9(2) . 3_676 ?
O17 Ti1 O7 90.8(3) . 3_676 ?
O18 Ti1 O5 95.4(3) . 3_676 ?
O1 Ti1 O5 87.6(2) . 3_676 ?
O17 Ti1 O5 161.5(2) . 3_676 ?
O7 Ti1 O5 78.1(2) 3_676 3_676 ?
O18 Ti1 O19 96.1(3) . . ?
O1 Ti1 O19 77.0(2) . . ?
O17 Ti1 O19 94.4(3) . . ?
O7 Ti1 O19 162.5(2) 3_676 . ?
O5 Ti1 O19 92.3(3) 3_676 . ?
O18 Ti1 Ti6 98.6(2) . 3_676 ?
O1 Ti1 Ti6 88.01(15) . 3_676 ?
O17 Ti1 Ti6 128.39(19) . 3_676 ?
O7 Ti1 Ti6 38.88(17) 3_676 3_676 ?
O5 Ti1 Ti6 39.19(16) 3_676 3_676 ?
O19 Ti1 Ti6 130.19(19) . 3_676 ?
O18 Ti1 Ti2 135.4(2) . . ?
O1 Ti1 Ti2 37.95(15) . . ?
O17 Ti1 Ti2 88.00(18) . . ?
O7 Ti1 Ti2 124.46(16) 3_676 . ?
O5 Ti1 Ti2 86.32(17) 3_676 . ?
O19 Ti1 Ti2 39.32(17) . . ?
Ti6 Ti1 Ti2 109.67(5) 3_676 . ?
O18 Ti1 Ti3 140.3(2) . . ?
O1 Ti1 Ti3 37.99(15) . . ?
O17 Ti1 Ti3 39.40(17) . . ?
O7 Ti1 Ti3 86.00(17) 3_676 . ?
O5 Ti1 Ti3 123.99(16) 3_676 . ?
O19 Ti1 Ti3 87.47(19) . . ?
Ti6 Ti1 Ti3 109.02(6) 3_676 . ?
Ti2 Ti1 Ti3 59.97(5) . . ?
O20 Ti2 O1 175.7(3) . . ?
O20 Ti2 O4 96.4(3) . 3_676 ?
O1 Ti2 O4 87.3(2) . 3_676 ?
O20 Ti2 O19 100.4(3) . . ?
O1 Ti2 O19 77.1(2) . . ?
O4 Ti2 O19 92.3(3) 3_676 . ?
O20 Ti2 O21 99.7(3) . . ?
O1 Ti2 O21 77.2(2) . . ?
O4 Ti2 O21 160.1(2) 3_676 . ?
O19 Ti2 O21 96.2(3) . . ?
O20 Ti2 O2 95.9(3) . . ?
O1 Ti2 O2 87.1(2) . . ?
O4 Ti2 O2 77.3(2) 3_676 . ?
O19 Ti2 O2 161.6(2) . . ?
O21 Ti2 O2 89.4(2) . . ?
O20 Ti2 Ti4 97.1(2) . 3_676 ?
O1 Ti2 Ti4 87.15(15) . 3_676 ?
O4 Ti2 Ti4 38.64(16) 3_676 3_676 ?
O19 Ti2 Ti4 129.56(19) . 3_676 ?
O21 Ti2 Ti4 126.76(18) . 3_676 ?
O2 Ti2 Ti4 38.65(16) . 3_676 ?
O20 Ti2 Ti1 139.8(2) . . ?
O1 Ti2 Ti1 38.00(15) . . ?
O4 Ti2 Ti1 86.15(17) 3_676 . ?
O19 Ti2 Ti1 39.41(17) . . ?
O21 Ti2 Ti1 89.13(17) . . ?
O2 Ti2 Ti1 123.54(16) . . ?
Ti4 Ti2 Ti1 108.74(6) 3_676 . ?
O20 Ti2 Ti3 138.9(2) . . ?
O1 Ti2 Ti3 38.06(16) . . ?
O4 Ti2 Ti3 123.71(16) 3_676 . ?
O19 Ti2 Ti3 87.63(19) . . ?
O21 Ti2 Ti3 39.25(17) . . ?
O2 Ti2 Ti3 85.66(17) . . ?
Ti4 Ti2 Ti3 108.50(6) 3_676 . ?
Ti1 Ti2 Ti3 60.09(5) . . ?
O23 Ti3 O1 171.9(3) . . ?
O23 Ti3 O6 99.3(3) . . ?
O1 Ti3 O6 88.0(2) . . ?
O23 Ti3 O21 98.9(3) . . ?
O1 Ti3 O21 77.3(2) . . ?
O6 Ti3 O21 90.1(2) . . ?
O23 Ti3 O3 97.0(3) . . ?
O1 Ti3 O3 87.9(2) . . ?
O6 Ti3 O3 78.0(2) . . ?
O21 Ti3 O3 161.4(2) . . ?
O23 Ti3 O17 96.7(3) . . ?
O1 Ti3 O17 76.8(2) . . ?
O6 Ti3 O17 161.4(2) . . ?
O21 Ti3 O17 96.8(3) . . ?
O3 Ti3 O17 90.7(3) . . ?
O23 Ti3 Ti5 99.6(2) . . ?
O1 Ti3 Ti5 88.30(15) . . ?
O6 Ti3 Ti5 38.67(17) . . ?
O21 Ti3 Ti5 127.65(18) . . ?
O3 Ti3 Ti5 39.30(17) . . ?
O17 Ti3 Ti5 128.70(19) . . ?
O23 Ti3 Ti2 138.3(2) . . ?
O1 Ti3 Ti2 37.95(14) . . ?
O6 Ti3 Ti2 86.69(18) . . ?
O21 Ti3 Ti2 39.47(17) . . ?
O3 Ti3 Ti2 124.47(17) . . ?
O17 Ti3 Ti2 87.75(19) . . ?
Ti5 Ti3 Ti2 109.71(5) . . ?
O23 Ti3 Ti1 135.8(2) . . ?
O1 Ti3 Ti1 37.93(15) . . ?
O6 Ti3 Ti1 124.25(17) . . ?
O21 Ti3 Ti1 89.17(19) . . ?
O3 Ti3 Ti1 85.96(18) . . ?
O17 Ti3 Ti1 39.10(17) . . ?
Ti5 Ti3 Ti1 109.42(6) . . ?
Ti2 Ti3 Ti1 59.94(5) . . ?
O16 Ti4 O3 109.6(3) . . ?
O16 Ti4 O7 108.7(3) . 3_676 ?
O3 Ti4 O7 95.7(3) . 3_676 ?
O16 Ti4 O2 109.2(3) . 3_676 ?
O3 Ti4 O2 140.3(2) . 3_676 ?
O7 Ti4 O2 79.5(2) 3_676 3_676 ?
O16 Ti4 O4 109.8(3) . . ?
O3 Ti4 O4 80.0(2) . . ?
O7 Ti4 O4 140.4(2) 3_676 . ?
O2 Ti4 O4 79.4(2) 3_676 . ?
O16 Ti4 Ti6 119.4(3) . 3_676 ?
O3 Ti4 Ti6 121.47(18) . 3_676 ?
O7 Ti4 Ti6 40.72(17) 3_676 3_676 ?
O2 Ti4 Ti6 39.19(17) 3_676 3_676 ?
O4 Ti4 Ti6 109.24(17) . 3_676 ?
O16 Ti4 Ti5 120.6(3) . . ?
O3 Ti4 Ti5 40.88(18) . . ?
O7 Ti4 Ti5 121.53(17) 3_676 . ?
O2 Ti4 Ti5 109.21(17) 3_676 . ?
O4 Ti4 Ti5 39.53(17) . . ?
Ti6 Ti4 Ti5 119.22(6) 3_676 . ?
O16 Ti4 Ti2 115.0(3) . 3_676 ?
O3 Ti4 Ti2 113.02(18) . 3_676 ?
O7 Ti4 Ti2 113.18(17) 3_676 3_676 ?
O2 Ti4 Ti2 39.99(17) 3_676 3_676 ?
O4 Ti4 Ti2 39.46(17) . 3_676 ?
Ti6 Ti4 Ti2 73.75(5) 3_676 3_676 ?
Ti5 Ti4 Ti2 73.39(5) . 3_676 ?
O15 Ti5 O5 109.3(3) . . ?
O15 Ti5 O4 109.2(3) . . ?
O5 Ti5 O4 96.0(2) . . ?
O15 Ti5 O6 110.0(3) . . ?
O5 Ti5 O6 79.5(2) . . ?
O4 Ti5 O6 139.8(2) . . ?
O15 Ti5 O3 109.9(3) . . ?
O5 Ti5 O3 139.9(2) . . ?
O4 Ti5 O3 79.0(2) . . ?
O6 Ti5 O3 79.5(2) . . ?
O15 Ti5 Ti4 120.1(3) . . ?
O5 Ti5 Ti4 121.33(18) . . ?
O4 Ti5 Ti4 40.60(17) . . ?
O6 Ti5 Ti4 108.76(18) . . ?
O3 Ti5 Ti4 38.85(17) . . ?
O15 Ti5 Ti6 120.3(3) . . ?
O5 Ti5 Ti6 40.69(17) . . ?
O4 Ti5 Ti6 121.33(17) . . ?
O6 Ti5 Ti6 39.22(17) . . ?
O3 Ti5 Ti6 109.05(17) . . ?
Ti4 Ti5 Ti6 118.76(6) . . ?
O15 Ti5 Ti3 115.4(3) . . ?
O5 Ti5 Ti3 112.74(18) . . ?
O4 Ti5 Ti3 112.57(18) . . ?
O6 Ti5 Ti3 39.62(17) . . ?
O3 Ti5 Ti3 39.92(17) . . ?
Ti4 Ti5 Ti3 73.25(5) . . ?
Ti6 Ti5 Ti3 73.33(5) . . ?
O22 Ti6 O2 108.0(3) . . ?
O22 Ti6 O6 111.8(3) . . ?
O2 Ti6 O6 95.8(2) . . ?
O22 Ti6 O7 107.8(3) . . ?
O2 Ti6 O7 79.6(2) . . ?
O6 Ti6 O7 139.5(2) . . ?
O22 Ti6 O5 110.9(3) . . ?
O2 Ti6 O5 139.9(2) . . ?
O6 Ti6 O5 78.7(2) . . ?
O7 Ti6 O5 79.7(2) . . ?
O22 Ti6 Ti4 117.9(3) . 3_676 ?
O2 Ti6 Ti4 40.63(17) . 3_676 ?
O6 Ti6 Ti4 121.05(19) . 3_676 ?
O7 Ti6 Ti4 39.40(17) . 3_676 ?
O5 Ti6 Ti4 109.26(18) . 3_676 ?
O22 Ti6 Ti5 122.3(3) . . ?
O2 Ti6 Ti5 121.17(17) . . ?
O6 Ti6 Ti5 40.33(17) . . ?
O7 Ti6 Ti5 108.88(17) . . ?
O5 Ti6 Ti5 38.79(17) . . ?
Ti4 Ti6 Ti5 118.78(6) 3_676 . ?
O22 Ti6 Ti1 114.6(2) . 3_676 ?
O2 Ti6 Ti1 112.88(18) . 3_676 ?
O6 Ti6 Ti1 112.20(17) . 3_676 ?
O7 Ti6 Ti1 39.78(17) . 3_676 ?
O5 Ti6 Ti1 39.92(17) . 3_676 ?
Ti4 Ti6 Ti1 73.57(5) 3_676 3_676 ?
Ti5 Ti6 Ti1 73.18(5) . 3_676 ?
O27 Ti7 O10 111.1(4) . . ?
O27 Ti7 O14 108.1(3) . . ?
O10 Ti7 O14 95.3(3) . . ?
O27 Ti7 O12 108.9(3) . 3_575 ?
O10 Ti7 O12 139.1(2) . 3_575 ?
O14 Ti7 O12 80.1(3) . 3_575 ?
O27 Ti7 O11 110.2(3) . . ?
O10 Ti7 O11 79.5(3) . . ?
O14 Ti7 O11 140.5(2) . . ?
O12 Ti7 O11 79.0(2) 3_575 . ?
O27 Ti7 Ti9 118.5(3) . 3_575 ?
O10 Ti7 Ti9 121.05(19) . 3_575 ?
O14 Ti7 Ti9 41.08(19) . 3_575 ?
O12 Ti7 Ti9 39.36(18) 3_575 3_575 ?
O11 Ti7 Ti9 109.31(18) . 3_575 ?
O27 Ti7 Ti8 121.5(3) . . ?
O10 Ti7 Ti8 40.71(19) . . ?
O14 Ti7 Ti8 121.43(18) . . ?
O12 Ti7 Ti8 108.36(18) 3_575 . ?
O11 Ti7 Ti8 39.16(18) . . ?
Ti9 Ti7 Ti8 119.10(6) 3_575 . ?
O27 Ti7 Ti10 114.7(3) . . ?
O10 Ti7 Ti10 112.28(19) . . ?
O14 Ti7 Ti10 113.72(19) . . ?
O12 Ti7 Ti10 39.76(18) 3_575 . ?
O11 Ti7 Ti10 39.31(18) . . ?
Ti9 Ti7 Ti10 73.99(6) 3_575 . ?
Ti8 Ti7 Ti10 72.91(5) . . ?
O32 Ti8 O9 109.3(3) . . ?
O32 Ti8 O11 109.0(3) . . ?
O9 Ti8 O11 95.9(3) . . ?
O32 Ti8 O8 109.8(3) . . ?
O9 Ti8 O8 79.7(3) . . ?
O11 Ti8 O8 140.2(3) . . ?
O32 Ti8 O10 110.1(3) . . ?
O9 Ti8 O10 139.7(3) . . ?
O11 Ti8 O10 79.3(3) . . ?
O8 Ti8 O10 79.3(3) . . ?
O32 Ti8 Ti9 120.2(3) . . ?
O9 Ti8 Ti9 40.75(18) . . ?
O11 Ti8 Ti9 121.54(19) . . ?
O8 Ti8 Ti9 39.30(19) . . ?
O10 Ti8 Ti9 108.86(18) . . ?
O32 Ti8 Ti7 120.0(3) . . ?
O9 Ti8 Ti7 121.43(19) . . ?
O11 Ti8 Ti7 40.80(19) . . ?
O8 Ti8 Ti7 108.95(19) . . ?
O10 Ti8 Ti7 38.88(19) . . ?
Ti9 Ti8 Ti7 119.02(6) . . ?
O32 Ti8 Ti12 115.2(3) . 3_575 ?
O9 Ti8 Ti12 112.90(19) . 3_575 ?
O11 Ti8 Ti12 112.83(19) . 3_575 ?
O8 Ti8 Ti12 39.70(19) . 3_575 ?
O10 Ti8 Ti12 39.66(18) . 3_575 ?
Ti9 Ti8 Ti12 73.45(6) . 3_575 ?
Ti7 Ti8 Ti12 73.29(6) . 3_575 ?
O30 Ti9 O12 108.5(3) . . ?
O30 Ti9 O8 111.4(3) . . ?
O12 Ti9 O8 95.3(3) . . ?
O30 Ti9 O9 111.4(3) . . ?
O12 Ti9 O9 139.0(3) . . ?
O8 Ti9 O9 79.0(3) . . ?
O30 Ti9 O14 108.2(3) . 3_575 ?
O12 Ti9 O14 79.5(3) . 3_575 ?
O8 Ti9 O14 139.6(3) . 3_575 ?
O9 Ti9 O14 79.5(3) . 3_575 ?
O30 Ti9 Ti7 118.0(3) . 3_575 ?
O12 Ti9 Ti7 40.43(19) . 3_575 ?
O8 Ti9 Ti7 120.99(19) . 3_575 ?
O9 Ti9 Ti7 109.00(19) . 3_575 ?
O14 Ti9 Ti7 39.39(18) 3_575 3_575 ?
O30 Ti9 Ti8 122.5(3) . . ?
O12 Ti9 Ti8 120.32(18) . . ?
O8 Ti9 Ti8 40.47(18) . . ?
O9 Ti9 Ti8 38.93(18) . . ?
O14 Ti9 Ti8 108.82(18) 3_575 . ?
Ti7 Ti9 Ti8 118.63(6) 3_575 . ?
O30 Ti9 Ti11 115.0(3) . . ?
O12 Ti9 Ti11 112.44(19) . . ?
O8 Ti9 Ti11 112.58(19) . . ?
O9 Ti9 Ti11 39.88(18) . . ?
O14 Ti9 Ti11 39.62(17) 3_575 . ?
Ti7 Ti9 Ti11 73.48(6) 3_575 . ?
Ti8 Ti9 Ti11 73.38(5) . . ?
O26 Ti10 O13 175.5(3) . . ?
O26 Ti10 O31 101.1(3) . . ?
O13 Ti10 O31 77.6(2) . . ?
O26 Ti10 O11 96.9(3) . . ?
O13 Ti10 O11 87.4(2) . . ?
O31 Ti10 O11 91.7(3) . . ?
O26 Ti10 O25 98.3(3) . . ?
O13 Ti10 O25 77.6(2) . . ?
O31 Ti10 O25 95.9(3) . . ?
O11 Ti10 O25 161.3(3) . . ?
O26 Ti10 O12 95.2(3) . 3_575 ?
O13 Ti10 O12 86.8(2) . 3_575 ?
O31 Ti10 O12 161.3(2) . 3_575 ?
O11 Ti10 O12 77.2(2) . 3_575 ?
O25 Ti10 O12 90.6(3) . 3_575 ?
O26 Ti10 Ti7 96.7(3) . . ?
O13 Ti10 Ti7 87.34(17) . . ?
O31 Ti10 Ti7 129.4(2) . . ?
O11 Ti10 Ti7 38.94(18) . . ?
O25 Ti10 Ti7 127.8(2) . . ?
O12 Ti10 Ti7 38.33(18) 3_575 . ?
O26 Ti10 Ti12 137.7(3) . . ?
O13 Ti10 Ti12 38.32(16) . . ?
O31 Ti10 Ti12 88.54(19) . . ?
O11 Ti10 Ti12 124.05(18) . . ?
O25 Ti10 Ti12 39.45(18) . . ?
O12 Ti10 Ti12 85.41(18) 3_575 . ?
Ti7 Ti10 Ti12 108.59(6) . . ?
O26 Ti10 Ti11 140.7(2) . . ?
O13 Ti10 Ti11 38.18(16) . . ?
O31 Ti10 Ti11 39.59(17) . . ?
O11 Ti10 Ti11 86.50(18) . . ?
O25 Ti10 Ti11 88.5(2) . . ?
O12 Ti10 Ti11 123.55(17) 3_575 . ?
Ti7 Ti10 Ti11 109.38(6) . . ?
Ti12 Ti10 Ti11 60.28(5) . . ?
O29 Ti11 O13 173.5(3) . . ?
O29 Ti11 O14 98.6(3) . 3_575 ?
O13 Ti11 O14 87.3(2) . 3_575 ?
O29 Ti11 O9 97.0(3) . . ?
O13 Ti11 O9 86.9(2) . . ?
O14 Ti11 O9 78.1(2) 3_575 . ?
O29 Ti11 O28 100.1(3) . . ?
O13 Ti11 O28 76.8(2) . . ?
O14 Ti11 O28 91.9(3) 3_575 . ?
O9 Ti11 O28 161.3(3) . . ?
O29 Ti11 O31 97.7(3) . . ?
O13 Ti11 O31 77.0(2) . . ?
O14 Ti11 O31 161.4(2) 3_575 . ?
O9 Ti11 O31 91.0(3) . . ?
O28 Ti11 O31 94.2(3) . . ?
O29 Ti11 Ti9 98.9(3) . . ?
O13 Ti11 Ti9 87.38(16) . . ?
O14 Ti11 Ti9 39.09(18) 3_575 . ?
O9 Ti11 Ti9 39.00(17) . . ?
O28 Ti11 Ti9 129.5(2) . . ?
O31 Ti11 Ti9 128.7(2) . . ?
O29 Ti11 Ti10 136.7(2) . . ?
O13 Ti11 Ti10 38.14(15) . . ?
O14 Ti11 Ti10 124.06(17) 3_575 . ?
O9 Ti11 Ti10 85.73(18) . . ?
O28 Ti11 Ti10 87.0(2) . . ?
O31 Ti11 Ti10 39.03(17) . . ?
Ti9 Ti11 Ti10 109.13(6) . . ?
O29 Ti11 Ti12 139.3(3) . . ?
O13 Ti11 Ti12 37.97(16) . . ?
O14 Ti11 Ti12 85.96(19) 3_575 . ?
O9 Ti11 Ti12 123.40(18) . . ?
O28 Ti11 Ti12 39.13(19) . . ?
O31 Ti11 Ti12 87.69(19) . . ?
Ti9 Ti11 Ti12 108.97(6) . . ?
Ti10 Ti11 Ti12 59.79(5) . . ?
O24 Ti12 O13 173.8(3) . . ?
O24 Ti12 O10 95.8(3) . 3_575 ?
O13 Ti12 O10 87.0(2) . 3_575 ?
O24 Ti12 O28 97.4(3) . . ?
O13 Ti12 O28 77.0(2) . . ?
O10 Ti12 O28 91.8(3) 3_575 . ?
O24 Ti12 O25 100.7(3) . . ?
O13 Ti12 O25 77.5(2) . . ?
O10 Ti12 O25 161.5(3) 3_575 . ?
O28 Ti12 O25 94.5(3) . . ?
O24 Ti12 O8 97.9(3) . 3_575 ?
O13 Ti12 O8 88.1(2) . 3_575 ?
O10 Ti12 O8 77.7(2) 3_575 3_575 ?
O28 Ti12 O8 162.2(3) . 3_575 ?
O25 Ti12 O8 91.6(3) . 3_575 ?
O24 Ti12 Ti8 97.8(3) . 3_575 ?
O13 Ti12 Ti8 87.84(16) . 3_575 ?
O10 Ti12 Ti8 39.10(18) 3_575 3_575 ?
O28 Ti12 Ti8 129.7(2) . 3_575 ?
O25 Ti12 Ti8 128.9(2) . 3_575 ?
O8 Ti12 Ti8 38.58(17) 3_575 3_575 ?
O24 Ti12 Ti10 140.1(3) . . ?
O13 Ti12 Ti10 38.26(16) . . ?
O10 Ti12 Ti10 123.77(18) 3_575 . ?
O28 Ti12 Ti10 87.24(19) . . ?
O25 Ti12 Ti10 39.44(19) . . ?
O8 Ti12 Ti10 86.87(18) 3_575 . ?
Ti8 Ti12 Ti10 109.50(6) 3_575 . ?
O24 Ti12 Ti11 136.6(3) . . ?
O13 Ti12 Ti11 37.95(16) . . ?
O10 Ti12 Ti11 85.65(19) 3_575 . ?
O28 Ti12 Ti11 39.28(19) . . ?
O25 Ti12 Ti11 88.2(2) . . ?
O8 Ti12 Ti11 124.50(18) 3_575 . ?
Ti8 Ti12 Ti11 109.34(6) 3_575 . ?
Ti10 Ti12 Ti11 59.94(5) . . ?
I5 Cu1 I1 132.4(2) . . ?
I5 Cu1 Cu2 165.1(2) . . ?
I1 Cu1 Cu2 61.39(13) . . ?
I5 Cu1 Cu5 59.72(12) . . ?
I1 Cu1 Cu5 167.9(2) . . ?
Cu2 Cu1 Cu5 106.5(2) . . ?
I5 Cu1 I6 105.0(2) . . ?
I1 Cu1 I6 110.80(19) . . ?
Cu2 Cu1 I6 69.67(18) . . ?
Cu5 Cu1 I6 61.49(17) . . ?
I5 Cu1 I7 105.72(19) . . ?
I1 Cu1 I7 104.3(2) . . ?
Cu2 Cu1 I7 61.23(18) . . ?
Cu5 Cu1 I7 67.73(17) . . ?
I6 Cu1 I7 90.46(12) . . ?
I2 Cu2 Cu1 161.1(3) . . ?
I2 Cu2 I1 133.89(18) . . ?
Cu1 Cu2 I1 59.02(13) . . ?
I2 Cu2 Cu3 57.90(12) . . ?
Cu1 Cu2 Cu3 106.53(19) . . ?
I1 Cu2 Cu3 163.1(3) . . ?
I2 Cu2 I7 109.97(18) . . ?
Cu1 Cu2 I7 70.10(18) . . ?
I1 Cu2 I7 108.98(17) . . ?
Cu3 Cu2 I7 70.32(16) . . ?
I2 Cu3 I3 129.64(18) . . ?
I2 Cu3 Cu4 162.5(3) . . ?
I3 Cu3 Cu4 59.86(12) . . ?
I2 Cu3 Cu2 58.75(12) . . ?
I3 Cu3 Cu2 160.2(3) . . ?
Cu4 Cu3 Cu2 107.42(18) . . ?
I2 Cu3 I6 107.36(17) . . ?
I3 Cu3 I6 115.07(17) . . ?
Cu4 Cu3 I6 75.29(15) . . ?
Cu2 Cu3 I6 72.06(16) . . ?
I2 Cu3 I7 102.69(17) . . ?
I3 Cu3 I7 100.76(16) . . ?
Cu4 Cu3 I7 59.78(15) . . ?
Cu2 Cu3 I7 59.68(15) . . ?
I6 Cu3 I7 93.25(10) . . ?
I3 Cu4 I4 135.01(17) . . ?
I3 Cu4 Cu3 59.52(12) . . ?
I4 Cu4 Cu3 155.7(2) . . ?
I3 Cu4 Cu5 158.8(2) . . ?
I4 Cu4 Cu5 58.90(11) . . ?
Cu3 Cu4 Cu5 101.90(18) . . ?
I3 Cu4 I7 108.28(15) . . ?
I4 Cu4 I7 111.53(15) . . ?
Cu3 Cu4 I7 70.97(15) . . ?
Cu5 Cu4 I7 71.04(16) . . ?
I5 Cu5 I4 129.37(16) . . ?
I5 Cu5 Cu1 58.44(13) . . ?
I4 Cu5 Cu1 168.7(3) . . ?
I5 Cu5 Cu4 162.4(3) . . ?
I4 Cu5 Cu4 60.15(11) . . ?
Cu1 Cu5 Cu4 110.07(19) . . ?
I5 Cu5 I6 109.56(15) . . ?
I4 Cu5 I6 111.17(17) . . ?
Cu1 Cu5 I6 68.83(17) . . ?
Cu4 Cu5 I6 74.55(15) . . ?
I5 Cu5 I7 103.04(18) . . ?
I4 Cu5 I7 103.90(15) . . ?
Cu1 Cu5 I7 65.02(18) . . ?
Cu4 Cu5 I7 59.44(15) . . ?
I6 Cu5 I7 92.51(10) . . ?
Cu1 I1 Cu2 59.59(14) . . ?
Cu3 I2 Cu2 63.35(13) . . ?
Cu3 I3 Cu4 60.62(12) . . ?
Cu5 I4 Cu4 60.95(12) . . ?
Cu1 I5 Cu5 61.85(13) . . ?
Cu3 I6 Cu5 86.19(13) . . ?
Cu3 I6 Cu1 85.62(14) . . ?
Cu5 I6 Cu1 49.67(11) . . ?
Cu4 I7 Cu2 90.63(14) . . ?
Cu4 I7 Cu1 87.62(14) . . ?
Cu2 I7 Cu1 48.67(11) . . ?
Cu4 I7 Cu3 49.24(10) . . ?
Cu2 I7 Cu3 50.01(11) . . ?
Cu1 I7 Cu3 80.50(14) . . ?
Cu4 I7 Cu5 49.52(10) . . ?
Cu2 I7 Cu5 82.46(13) . . ?
Cu1 I7 Cu5 47.25(10) . . ?
Cu3 I7 Cu5 77.13(12) . . ?
O15 C2 C3 112(2) . . ?
O15 C2 C1 111.4(19) . . ?
C3 C2 C1 121(2) . . ?
O16 C5 C4 109(2) . . ?
O16 C5 C6 108(2) . . ?
C4 C5 C6 105(2) . . ?
C9 C8 O17 112.1(12) . . ?
C9 C8 C7 118.3(13) . . ?
O17 C8 C7 109.7(10) . . ?
O18 C11 C12 110.8(12) . . ?
O18 C11 C10 109.1(15) . . ?
C12 C11 C10 116.4(16) . . ?
O19 C14 C13 112.3(10) . . ?
O19 C14 C15 111.0(10) . . ?
C13 C14 C15 115.0(12) . . ?
O20 C17 C18 109.7(13) . . ?
O20 C17 C16 114.5(15) . . ?
C18 C17 C16 111.8(19) . . ?
C21 C20 C19 125.6(13) . . ?
C21 C20 O21 113.5(12) . . ?
C19 C20 O21 113.8(10) . . ?
C24 C23 O22 108.5(14) . . ?
C24 C23 C22 116.9(17) . . ?
O22 C23 C22 109.1(11) . . ?
O23 C26 C25 111.0(15) . . ?
O23 C26 C27 109.9(14) . . ?
C25 C26 C27 114.3(17) . . ?
C30 C29 C28 113.2(19) . . ?
C30 C29 O24 115.8(18) . . ?
C28 C29 O24 111.6(18) . . ?
C31 C32 C33 126.5(16) . . ?
C31 C32 O25 112.8(14) . . ?
C33 C32 O25 112.2(12) . . ?
O26 C35 C36 110.2(18) . . ?
O26 C35 C34 110.8(18) . . ?
C36 C35 C34 116(2) . . ?
C39 C38 O27 111.6(18) . . ?
C39 C38 C37 108(2) . . ?
O27 C38 C37 113(2) . . ?
C40 C41 O29 117(2) . . ?
C40 C41 C42 115(2) . . ?
O29 C41 C42 107.2(14) . . ?
C45 C44 O30 118.9(18) . . ?
C45 C44 C43 111(2) . . ?
O30 C44 C43 109.9(16) . . ?
O31 C47 C48 110.5(10) . . ?
O31 C47 C46 111.4(10) . . ?
C48 C47 C46 113.3(12) . . ?
O32 C50 C49 115(2) . . ?
O32 C50 C51 104(2) . . ?
C49 C50 C51 130(2) . . ?
C52 C53 O28 111.5(14) . . ?
C52 C53 C54 117.6(16) . . ?
O28 C53 C54 112.6(13) . . ?
Ti2 O1 Ti1 104.0(2) . . ?
Ti2 O1 Ti3 104.0(2) . . ?
Ti1 O1 Ti3 104.1(2) . . ?
Ti6 O2 Ti4 100.2(2) . 3_676 ?
Ti6 O2 Ti2 135.3(3) . . ?
Ti4 O2 Ti2 101.4(3) 3_676 . ?
Ti4 O3 Ti5 100.3(3) . . ?
Ti4 O3 Ti3 135.2(3) . . ?
Ti5 O3 Ti3 100.8(3) . . ?
Ti5 O4 Ti4 99.9(3) . . ?
Ti5 O4 Ti2 134.7(3) . 3_676 ?
Ti4 O4 Ti2 101.9(3) . 3_676 ?
Ti5 O5 Ti6 100.5(3) . . ?
Ti5 O5 Ti1 134.9(3) . 3_676 ?
Ti6 O5 Ti1 100.9(3) . 3_676 ?
Ti6 O6 Ti5 100.4(3) . . ?
Ti6 O6 Ti3 134.7(3) . . ?
Ti5 O6 Ti3 101.7(3) . . ?
Ti4 O7 Ti6 99.9(2) 3_676 . ?
Ti4 O7 Ti1 134.9(3) 3_676 3_676 ?
Ti6 O7 Ti1 101.3(3) . 3_676 ?
Ti9 O8 Ti8 100.2(3) . . ?
Ti9 O8 Ti12 134.7(3) . 3_575 ?
Ti8 O8 Ti12 101.7(3) . 3_575 ?
Ti8 O9 Ti9 100.3(3) . . ?
Ti8 O9 Ti11 135.3(3) . . ?
Ti9 O9 Ti11 101.1(3) . . ?
Ti7 O10 Ti8 100.4(3) . . ?
Ti7 O10 Ti12 135.7(3) . 3_575 ?
Ti8 O10 Ti12 101.2(3) . 3_575 ?
Ti8 O11 Ti7 100.0(3) . . ?
Ti8 O11 Ti10 134.6(3) . . ?
Ti7 O11 Ti10 101.7(3) . . ?
Ti9 O12 Ti7 100.2(3) . 3_575 ?
Ti9 O12 Ti10 136.0(3) . 3_575 ?
Ti7 O12 Ti10 101.9(3) 3_575 3_575 ?
Ti10 O13 Ti11 103.7(2) . . ?
Ti10 O13 Ti12 103.4(2) . . ?
Ti11 O13 Ti12 104.1(3) . . ?
Ti7 O14 Ti9 99.5(3) . 3_575 ?
Ti7 O14 Ti11 135.3(3) . 3_575 ?
Ti9 O14 Ti11 101.3(3) 3_575 3_575 ?
C2 O15 Ti5 176.3(13) . . ?
C5 O16 Ti4 166.9(11) . . ?
C8 O17 Ti1 131.7(7) . . ?
C8 O17 Ti3 126.7(7) . . ?
Ti1 O17 Ti3 101.5(2) . . ?
C11 O18 Ti1 164.4(9) . . ?
C14 O19 Ti2 132.4(6) . . ?
C14 O19 Ti1 125.9(6) . . ?
Ti2 O19 Ti1 101.3(3) . . ?
C17 O20 Ti2 160.2(9) . . ?
C20 O21 Ti3 126.0(8) . . ?
C20 O21 Ti2 131.1(7) . . ?
Ti3 O21 Ti2 101.3(2) . . ?
C23 O22 Ti6 160.4(8) . . ?
C26 O23 Ti3 169.7(9) . . ?
C29 O24 Ti12 158.6(9) . . ?
C32 O25 Ti10 129.5(8) . . ?
C32 O25 Ti12 128.5(8) . . ?
Ti10 O25 Ti12 101.1(3) . . ?
C35 O26 Ti10 158.8(11) . . ?
C38 O27 Ti7 169.8(10) . . ?
C53 O28 Ti12 128.0(8) . . ?
C53 O28 Ti11 130.4(8) . . ?
Ti12 O28 Ti11 101.6(3) . . ?
C41 O29 Ti11 166.9(11) . . ?
C44 O30 Ti9 159.3(10) . . ?
C47 O31 Ti10 132.9(6) . . ?
C47 O31 Ti11 125.2(6) . . ?
Ti10 O31 Ti11 101.4(3) . . ?
C50 O32 Ti8 177.9(14) . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        69.04
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.611
_refine_diff_density_min         -2.593
_refine_diff_density_rms         0.174



