#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:07:50 +0300 (Wed, 05 Apr 2017) $
#$Revision: 194928 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/98/7119818.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7119818
loop_
_publ_author_name
'Fang, Wei-Hui'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Assembly of titanium-oxo cations with copper-halide anions to form
 supersalt-type cluster-based materials.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3949
_journal_paper_doi               10.1039/c7cc01443k
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C60 H142 Cl4 Cu2 O34 Ti12'
_chemical_formula_weight         2251.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                117.300(5)
_cell_angle_beta                 95.635(4)
_cell_angle_gamma                111.286(4)
_cell_formula_units_Z            1
_cell_length_a                   14.2993(6)
_cell_length_b                   15.1330(7)
_cell_length_c                   15.1938(9)
_cell_measurement_reflns_used    5426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.4820
_cell_measurement_theta_min      5.3400
_cell_volume                     2579.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14567
_diffrn_reflns_theta_full        62.36
_diffrn_reflns_theta_max         62.36
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    9.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24593
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00007(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7913
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0865P)²+0.5692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                6025
_reflns_number_total             7913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc01443k2.cif
_cod_data_source_block           Ti12-CuCl2
_cod_depositor_comments
'Adding full bibliography for 7119818--7119821.cif.'
_cod_original_cell_volume        2579.4(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7119818
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
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
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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
