#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:08:40 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/33/4003338.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_4003338
loop_
_publ_author_name
'Fang, Wei-Hui'
'Wang, Jian-Fang'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Titanium--Oxo Cluster Based Precise Assembly for Multidimensional
 Materials
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2681
_journal_paper_doi               10.1021/acs.chemmater.7b00324
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'C45 H59 Cl Cu N O12 P2 Ti3'
_chemical_formula_weight         1110.56
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                91.107(3)
_cell_angle_beta                 107.211(2)
_cell_angle_gamma                105.799(2)
_cell_formula_units_Z            2
_cell_length_a                   12.349(3)
_cell_length_b                   12.877(3)
_cell_length_c                   18.344(5)
_cell_measurement_reflns_used    7172
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.5342
_cell_volume                     2665.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  mercury
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.2664
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27812
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.17
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         12027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0825P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                8915
_reflns_number_total             12027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b00324_si_002.cif
_cod_data_source_block           PTC-25
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2665.2(12)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4003338
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
Ti3 Ti 0.97687(4) 0.55408(3) 0.11837(2) 0.03425(12) Uani 1 1 d .
Cu1 Cu 1.39559(3) 0.90662(3) 0.489083(19) 0.05338(13) Uani 1 1 d .
Ti1 Ti 1.23185(4) 0.53483(3) 0.05387(2) 0.03483(12) Uani 1 1 d .
Ti2 Ti 1.15008(4) 0.74297(3) 0.06991(2) 0.03684(13) Uani 1 1 d .
P2 P 1.05011(5) 0.33228(5) 0.10151(4) 0.03629(15) Uani 1 1 d .
P1 P 1.27850(7) 0.85398(6) 0.55951(4) 0.04940(18) Uani 1 1 d .
Cl1 Cl 1.40287(7) 1.05109(7) 0.41668(4) 0.0624(2) Uani 1 1 d .
O11 O 1.09830(14) 0.58245(13) 0.07019(9) 0.0348(3) Uani 1 1 d .
O7 O 1.26856(15) 0.69401(14) 0.03558(10) 0.0411(4) Uani 1 1 d .
O10 O 1.01599(15) 0.71693(14) 0.11089(10) 0.0414(4) Uani 1 1 d .
O12 O 0.83253(14) 0.50851(14) 0.05031(9) 0.0387(4) Uani 1 1 d .
O1 O 1.25513(17) 0.74173(15) 0.18328(10) 0.0456(4) Uani 1 1 d .
O5 O 1.16155(15) 0.39085(14) 0.08193(10) 0.0407(4) Uani 1 1 d .
O2 O 1.30473(16) 0.58734(16) 0.17550(10) 0.0462(4) Uani 1 1 d .
O4 O 0.95453(16) 0.25675(14) 0.03441(10) 0.0454(4) Uani 1 1 d .
O8 O 1.37435(15) 0.51547(16) 0.06653(10) 0.0457(4) Uani 1 1 d .
O6 O 1.20536(18) 0.88514(15) 0.08520(12) 0.0528(5) Uani 1 1 d .
O9 O 0.9764(2) 0.57179(18) 0.21567(11) 0.0623(6) Uani 1 1 d .
N1 N 1.4021(2) 0.7798(2) 0.42000(13) 0.0533(6) Uani 1 1 d .
C19 C 1.0934(2) 0.2519(2) 0.17818(15) 0.0424(5) Uani 1 1 d .
C26 C 1.3516(2) 0.6781(2) 0.29734(15) 0.0453(6) Uani 1 1 d .
C7 C 1.3085(3) 0.9433(3) 0.64587(17) 0.0531(7) Uani 1 1 d .
C12 C 1.3534(3) 1.0536(3) 0.6428(2) 0.0668(8) Uani 1 1 d .
H12 H 1.3777 1.0784 0.6001 0.080 Uiso 1 1 calc R
C29 C 1.4472(4) 0.7010(3) 0.45346(19) 0.0763(11) Uani 1 1 d .
H29 H 1.4803 0.7086 0.5078 0.092 Uiso 1 1 calc R
C30 C 1.3002(2) 0.6678(2) 0.21179(15) 0.0431(5) Uani 1 1 d .
C25 C 1.3557(2) 0.7670(2) 0.34340(14) 0.0445(6) Uani 1 1 d .
H25 H 1.3240 0.8216 0.3193 0.053 Uiso 1 1 calc R
C13 C 1.1183(3) 0.8312(3) 0.51714(18) 0.0564(7) Uani 1 1 d .
C1 C 1.2936(3) 0.7242(3) 0.59222(17) 0.0552(7) Uani 1 1 d .
C20 C 1.0092(3) 0.1755(3) 0.1986(2) 0.0770(11) Uani 1 1 d .
H20 H 0.9283 0.1597 0.1687 0.092 Uiso 1 1 calc R
C22 C 1.1561(3) 0.1406(3) 0.3039(2) 0.0760(10) Uani 1 1 d .
H22 H 1.1779 0.1021 0.3469 0.091 Uiso 1 1 calc R
C24 C 1.2095(3) 0.2710(3) 0.2213(2) 0.0678(9) Uani 1 1 d .
H24 H 1.2697 0.3229 0.2080 0.081 Uiso 1 1 calc R
C23 C 1.2400(3) 0.2148(4) 0.2845(2) 0.0835(12) Uani 1 1 d .
H23 H 1.3209 0.2289 0.3142 0.100 Uiso 1 1 calc R
C28 C 1.4469(5) 0.6127(4) 0.41289(19) 0.0926(15) Uani 1 1 d .
H28 H 1.4801 0.5599 0.4385 0.111 Uiso 1 1 calc R
C14 C 1.0375(3) 0.7836(4) 0.5540(2) 0.0793(10) Uani 1 1 d .
H14 H 1.0642 0.7564 0.6017 0.095 Uiso 1 1 calc R
C31 C 1.4639(3) 0.4833(3) 0.1235(2) 0.0670(9) Uani 1 1 d .
H31 H 1.4449 0.4828 0.1729 0.080 Uiso 1 1 calc R
C8 C 1.2780(3) 0.9094(3) 0.71145(19) 0.0726(10) Uani 1 1 d .
H8 H 1.2499 0.8342 0.7160 0.087 Uiso 1 1 calc R
C40 C 0.9692(3) 0.7996(3) 0.1344(2) 0.0701(9) Uani 1 1 d .
H40 H 0.9889 0.8630 0.1052 0.084 Uiso 1 1 calc R
C27 C 1.3979(4) 0.5990(3) 0.33364(19) 0.0727(10) Uani 1 1 d .
H27 H 1.3960 0.5363 0.3046 0.087 Uiso 1 1 calc R
C41 C 0.8399(4) 0.7582(4) 0.1124(4) 0.121(2) Uani 1 1 d .
H41A H 0.8099 0.7116 0.0636 0.182 Uiso 1 1 calc R
H41B H 0.8060 0.8193 0.1065 0.182 Uiso 1 1 calc R
H41C H 0.8173 0.7162 0.1522 0.182 Uiso 1 1 calc R
C15 C 0.9185(4) 0.7750(4) 0.5226(3) 0.0943(14) Uani 1 1 d .
H15 H 0.8644 0.7435 0.5492 0.113 Uiso 1 1 calc R
C34 C 1.3561(3) 0.7423(3) -0.00100(18) 0.0586(7) Uani 1 1 d .
H34 H 1.3832 0.6821 -0.0177 0.070 Uiso 1 1 calc R
C11 C 1.3629(4) 1.1279(4) 0.7017(3) 0.0827(11) Uani 1 1 d .
H11 H 1.3933 1.2033 0.6989 0.099 Uiso 1 1 calc R
C5 C 1.4135(4) 0.6233(4) 0.6706(3) 0.0911(13) Uani 1 1 d .
H5 H 1.4806 0.6220 0.7122 0.109 Uiso 1 1 calc R
C10 C 1.3289(3) 1.0936(4) 0.7640(2) 0.0812(11) Uani 1 1 d .
H10 H 1.3334 1.1450 0.8034 0.097 Uiso 1 1 calc R
C3 C 1.2395(6) 0.5287(4) 0.5690(3) 0.1066(16) Uani 1 1 d .
H3 H 1.1874 0.4625 0.5402 0.128 Uiso 1 1 calc R
C6 C 1.3929(3) 0.7207(3) 0.6519(2) 0.0733(10) Uani 1 1 d .
H6 H 1.4470 0.7865 0.6802 0.088 Uiso 1 1 calc R
C9 C 1.2886(4) 0.9850(4) 0.7688(2) 0.0879(13) Uani 1 1 d .
H9 H 1.2676 0.9613 0.8128 0.106 Uiso 1 1 calc R
C18 C 1.0785(4) 0.8698(5) 0.4482(3) 0.1046(16) Uani 1 1 d .
H18 H 1.1326 0.9040 0.4223 0.126 Uiso 1 1 calc R
C36 C 1.3022(4) 0.7882(5) -0.0716(3) 0.1110(18) Uani 1 1 d .
H36A H 1.2384 0.7304 -0.1074 0.167 Uiso 1 1 calc R
H36B H 1.3628 0.8196 -0.0959 0.167 Uiso 1 1 calc R
H36C H 1.2699 0.8448 -0.0583 0.167 Uiso 1 1 calc R
C2 C 1.2161(4) 0.6267(3) 0.5497(2) 0.0787(10) Uani 1 1 d .
H2 H 1.1484 0.6272 0.5083 0.094 Uiso 1 1 calc R
C16 C 0.8793(5) 0.8115(5) 0.4538(4) 0.122(2) Uani 1 1 d .
H16 H 0.7974 0.8044 0.4315 0.147 Uiso 1 1 calc R
C35 C 1.4613(4) 0.8185(5) 0.0563(3) 0.1163(19) Uani 1 1 d .
H35A H 1.4440 0.8866 0.0654 0.174 Uiso 1 1 calc R
H35B H 1.5291 0.8332 0.0366 0.174 Uiso 1 1 calc R
H35C H 1.4802 0.7858 0.1045 0.174 Uiso 1 1 calc R
C21 C 1.0405(4) 0.1207(3) 0.2623(2) 0.0821(12) Uani 1 1 d .
H21 H 0.9810 0.0694 0.2767 0.099 Uiso 1 1 calc R
O3 O 0.99964(16) 0.41103(14) 0.13359(10) 0.0419(4) Uani 1 1 d .
C4 C 1.3360(6) 0.5268(5) 0.6285(3) 0.1061(17) Uani 1 1 d .
H4 H 1.3503 0.4595 0.6412 0.127 Uiso 1 1 calc R
C32 C 1.4579(5) 0.3712(4) 0.0990(3) 0.1129(18) Uani 1 1 d .
H32A H 1.3770 0.3239 0.0892 0.169 Uiso 1 1 calc R
H32B H 1.5127 0.3451 0.1395 0.169 Uiso 1 1 calc R
H32C H 1.4800 0.3705 0.0519 0.169 Uiso 1 1 calc R
C43 C 0.9572(5) 0.5225(4) 0.2797(2) 0.1050(17) Uani 1 1 d .
H43 H 0.9235 0.5725 0.3024 0.126 Uiso 1 1 calc R
C37 C 1.2475(5) 0.9988(3) 0.1078(3) 0.1118(18) Uani 1 1 d .
H37 H 1.1910 1.0016 0.1367 0.134 Uiso 1 1 calc R
C44 C 0.8594(6) 0.4202(5) 0.2580(4) 0.133(2) Uani 1 1 d .
H44A H 0.8082 0.4197 0.2056 0.200 Uiso 1 1 calc R
H44B H 0.8130 0.4143 0.2936 0.200 Uiso 1 1 calc R
H44C H 0.8921 0.3585 0.2603 0.200 Uiso 1 1 calc R
C42 C 1.0324(6) 0.8380(4) 0.2196(3) 0.125(2) Uani 1 1 d .
H42A H 1.0275 0.7751 0.2491 0.187 Uiso 1 1 calc R
H42B H 0.9946 0.8869 0.2372 0.187 Uiso 1 1 calc R
H42C H 1.1158 0.8766 0.2273 0.187 Uiso 1 1 calc R
C33 C 1.5798(4) 0.5608(5) 0.1360(5) 0.171(4) Uani 1 1 d .
H33A H 1.5882 0.5824 0.0866 0.257 Uiso 1 1 calc R
H33B H 1.6417 0.5272 0.1609 0.257 Uiso 1 1 calc R
H33C H 1.5876 0.6250 0.1689 0.257 Uiso 1 1 calc R
C17 C 0.9583(5) 0.8587(7) 0.4166(4) 0.155(3) Uani 1 1 d .
H17 H 0.9305 0.8843 0.3683 0.186 Uiso 1 1 calc R
C38 C 1.3546(5) 1.0294(5) 0.1732(5) 0.159(3) Uani 1 1 d .
H38A H 1.3368 1.0003 0.2187 0.238 Uiso 1 1 calc R
H38B H 1.3853 1.1087 0.1826 0.238 Uiso 1 1 calc R
H38C H 1.4143 0.9998 0.1626 0.238 Uiso 1 1 calc R
C45 C 1.0557(7) 0.5246(9) 0.3362(4) 0.268(7) Uani 1 1 d .
H45A H 1.1230 0.5396 0.3162 0.402 Uiso 1 1 calc R
H45B H 1.0456 0.4541 0.3568 0.402 Uiso 1 1 calc R
H45C H 1.0707 0.5815 0.3772 0.402 Uiso 1 1 calc R
C39 C 1.2044(9) 1.0581(4) 0.0491(5) 0.215(5) Uani 1 1 d .
H39A H 1.1369 1.0095 0.0091 0.322 Uiso 1 1 calc R
H39B H 1.2671 1.0918 0.0270 0.322 Uiso 1 1 calc R
H39C H 1.1789 1.1147 0.0698 0.322 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'
Ti Ti 0.2776 0.4457 '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'
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
O12 Ti3 O9 113.55(10) . .
O12 Ti3 O11 112.10(8) . .
O9 Ti3 O11 134.20(10) . .
O12 Ti3 O3 96.76(8) . .
O9 Ti3 O3 90.48(9) . .
O11 Ti3 O3 87.82(7) . .
O12 Ti3 O10 100.66(7) . .
O9 Ti3 O10 91.93(9) . .
O11 Ti3 O10 76.17(7) . .
O3 Ti3 O10 159.77(7) . .
O12 Ti3 Ti2 113.88(6) . .
O9 Ti3 Ti2 115.28(8) . .
O11 Ti3 Ti2 38.13(5) . .
O3 Ti3 Ti2 123.98(6) . .
O10 Ti3 Ti2 38.24(5) . .
O12 Ti3 Ti1 22.04(5) . 2_765
O9 Ti3 Ti1 135.45(8) . 2_765
O11 Ti3 Ti1 90.33(5) . 2_765
O3 Ti3 Ti1 92.91(6) . 2_765
O10 Ti3 Ti1 99.37(5) . 2_765
Ti2 Ti3 Ti1 99.14(2) . 2_765
N1 Cu1 P1 113.50(8) . .
N1 Cu1 Cl1 105.47(7) . .
P1 Cu1 Cl1 126.70(3) . .
N1 Cu1 Cl1 99.21(7) . 2_876
P1 Cu1 Cl1 103.40(4) . 2_876
Cl1 Cu1 Cl1 104.68(3) . 2_876
N1 Cu1 Cu1 110.22(8) . 2_876
P1 Cu1 Cu1 131.83(3) . 2_876
Cl1 Cu1 Cu1 55.10(3) . 2_876
Cl1 Cu1 Cu1 49.58(2) 2_876 2_876
O8 Ti1 O12 97.76(8) . 2_765
O8 Ti1 O5 95.11(8) . .
O12 Ti1 O5 93.54(8) 2_765 .
O8 Ti1 O11 162.90(8) . .
O12 Ti1 O11 98.65(7) 2_765 .
O5 Ti1 O11 88.63(7) . .
O8 Ti1 O7 99.63(8) . .
O12 Ti1 O7 91.54(7) 2_765 .
O5 Ti1 O7 163.61(7) . .
O11 Ti1 O7 75.19(7) . .
O8 Ti1 O2 83.26(8) . .
O12 Ti1 O2 178.89(7) 2_765 .
O5 Ti1 O2 86.81(8) . .
O11 Ti1 O2 80.30(7) . .
O7 Ti1 O2 87.84(7) . .
O8 Ti1 Ti2 132.67(6) . .
O12 Ti1 Ti2 102.19(5) 2_765 .
O5 Ti1 Ti2 125.53(5) . .
O11 Ti1 Ti2 37.87(5) . .
O7 Ti1 Ti2 38.08(5) . .
O2 Ti1 Ti2 76.76(5) . .
O8 Ti1 Ti3 117.58(6) . 2_765
O12 Ti1 Ti3 21.18(5) 2_765 2_765
O5 Ti1 Ti3 84.46(5) . 2_765
O11 Ti1 Ti3 79.35(5) . 2_765
O7 Ti1 Ti3 94.93(5) . 2_765
O2 Ti1 Ti3 158.00(5) . 2_765
Ti2 Ti1 Ti3 92.042(18) . 2_765
O6 Ti2 O10 101.44(9) . .
O6 Ti2 O4 93.44(8) . 2_765
O10 Ti2 O4 91.18(8) . 2_765
O6 Ti2 O11 171.06(8) . .
O10 Ti2 O11 76.10(7) . .
O4 Ti2 O11 95.19(7) 2_765 .
O6 Ti2 O7 105.13(9) . .
O10 Ti2 O7 152.24(7) . .
O4 Ti2 O7 95.07(8) 2_765 .
O11 Ti2 O7 76.42(7) . .
O6 Ti2 O1 86.97(8) . .
O10 Ti2 O1 86.17(8) . .
O4 Ti2 O1 177.35(8) 2_765 .
O11 Ti2 O1 84.30(7) . .
O7 Ti2 O1 87.35(7) . .
O6 Ti2 Ti3 139.77(7) . .
O10 Ti2 Ti3 39.90(5) . .
O4 Ti2 Ti3 97.15(6) 2_765 .
O11 Ti2 Ti3 36.40(4) . .
O7 Ti2 Ti3 112.38(5) . .
O1 Ti2 Ti3 80.89(6) . .
O6 Ti2 Ti1 141.16(7) . .
O10 Ti2 Ti1 113.25(5) . .
O4 Ti2 Ti1 102.45(6) 2_765 .
O11 Ti2 Ti1 38.19(5) . .
O7 Ti2 Ti1 39.00(5) . .
O1 Ti2 Ti1 78.76(5) . .
Ti3 Ti2 Ti1 73.46(2) . .
O3 P2 O4 110.26(11) . .
O3 P2 O5 111.91(10) . .
O4 P2 O5 113.35(11) . .
O3 P2 C19 105.44(11) . .
O4 P2 C19 108.22(11) . .
O5 P2 C19 107.25(11) . .
C7 P1 C1 105.84(14) . .
C7 P1 C13 100.60(14) . .
C1 P1 C13 104.83(15) . .
C7 P1 Cu1 116.40(11) . .
C1 P1 Cu1 108.17(10) . .
C13 P1 Cu1 119.66(11) . .
Cu1 Cl1 Cu1 75.32(3) . 2_876
Ti3 O11 Ti2 105.47(7) . .
Ti3 O11 Ti1 145.32(9) . .
Ti2 O11 Ti1 103.94(7) . .
C34 O7 Ti2 135.20(17) . .
C34 O7 Ti1 121.62(17) . .
Ti2 O7 Ti1 102.93(8) . .
C40 O10 Ti2 125.94(18) . .
C40 O10 Ti3 132.01(18) . .
Ti2 O10 Ti3 101.86(7) . .
Ti3 O12 Ti1 136.78(9) . 2_765
C30 O1 Ti2 128.21(17) . .
P2 O5 Ti1 137.80(10) . .
C30 O2 Ti1 129.20(16) . .
P2 O4 Ti2 141.94(11) . 2_765
C31 O8 Ti1 139.2(2) . .
C37 O6 Ti2 171.9(3) . .
C43 O9 Ti3 147.3(3) . .
C25 N1 C29 117.4(3) . .
C25 N1 Cu1 123.14(19) . .
C29 N1 Cu1 119.3(2) . .
C24 C19 C20 118.2(3) . .
C24 C19 P2 121.3(2) . .
C20 C19 P2 120.4(2) . .
C27 C26 C25 117.5(2) . .
C27 C26 C30 120.9(3) . .
C25 C26 C30 121.6(2) . .
C12 C7 C8 118.2(3) . .
C12 C7 P1 116.8(2) . .
C8 C7 P1 124.6(3) . .
C11 C12 C7 120.3(4) . .
C28 C29 N1 122.7(3) . .
O2 C30 O1 126.4(2) . .
O2 C30 C26 116.7(2) . .
O1 C30 C26 116.9(2) . .
N1 C25 C26 123.4(2) . .
C18 C13 C14 118.8(3) . .
C18 C13 P1 118.1(3) . .
C14 C13 P1 122.9(3) . .
C6 C1 C2 118.9(3) . .
C6 C1 P1 120.2(3) . .
C2 C1 P1 120.1(2) . .
C19 C20 C21 121.0(3) . .
C23 C22 C21 120.1(3) . .
C19 C24 C23 120.4(3) . .
C22 C23 C24 120.6(3) . .
C29 C28 C27 119.8(3) . .
C13 C14 C15 121.1(4) . .
O8 C31 C33 110.5(3) . .
O8 C31 C32 108.2(3) . .
C33 C31 C32 113.5(4) . .
C9 C8 C7 120.0(4) . .
O10 C40 C41 109.4(3) . .
O10 C40 C42 109.2(3) . .
C41 C40 C42 115.5(4) . .
C28 C27 C26 119.1(3) . .
C16 C15 C14 119.8(5) . .
O7 C34 C36 110.8(3) . .
O7 C34 C35 109.7(3) . .
C36 C34 C35 115.8(4) . .
C10 C11 C12 120.7(4) . .
C6 C5 C4 119.9(4) . .
C9 C10 C11 119.4(4) . .
C4 C3 C2 121.0(5) . .
C5 C6 C1 120.9(4) . .
C10 C9 C8 121.3(4) . .
C13 C18 C17 119.4(5) . .
C3 C2 C1 119.2(4) . .
C15 C16 C17 119.7(4) . .
C22 C21 C20 119.7(3) . .
P2 O3 Ti3 139.52(11) . .
C3 C4 C5 120.0(4) . .
C45 C43 O9 114.9(5) . .
C45 C43 C44 118.1(6) . .
O9 C43 C44 112.1(4) . .
C39 C37 O6 112.4(4) . .
C39 C37 C38 130.5(6) . .
O6 C37 C38 112.7(4) . .
C16 C17 C18 121.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti3 O12 1.7792(17) .
Ti3 O9 1.7969(19) .
Ti3 O11 1.9136(16) .
Ti3 O3 1.9507(17) .
Ti3 O10 2.0367(18) .
Ti3 Ti2 3.1077(8) .
Ti3 Ti1 3.3721(9) 2_765
Cu1 N1 2.081(2) .
Cu1 P1 2.1966(9) .
Cu1 Cl1 2.3039(9) .
Cu1 Cl1 2.4817(10) 2_876
Cu1 Cu1 2.9272(10) 2_876
Ti1 O8 1.7922(17) .
Ti1 O12 1.8477(18) 2_765
Ti1 O5 1.9699(18) .
Ti1 O11 2.0053(16) .
Ti1 O7 2.0323(18) .
Ti1 O2 2.1603(19) .
Ti1 Ti2 3.1477(8) .
Ti1 Ti3 3.3721(9) 2_765
Ti2 O6 1.7557(19) .
Ti2 O10 1.9657(18) .
Ti2 O4 1.9673(18) 2_765
Ti2 O11 1.9909(17) .
Ti2 O7 1.9917(17) .
Ti2 O1 2.1034(18) .
P2 O3 1.5169(18) .
P2 O4 1.5242(19) .
P2 O5 1.5263(18) .
P2 C19 1.802(2) .
P1 C7 1.822(3) .
P1 C1 1.825(3) .
P1 C13 1.835(3) .
Cl1 Cu1 2.4817(10) 2_876
O7 C34 1.444(3) .
O10 C40 1.455(3) .
O12 Ti1 1.8477(18) 2_765
O1 C30 1.275(3) .
O2 C30 1.244(3) .
O4 Ti2 1.9673(18) 2_765
O8 C31 1.439(3) .
O6 C37 1.421(4) .
O9 C43 1.396(4) .
N1 C25 1.339(3) .
N1 C29 1.359(4) .
C19 C24 1.368(4) .
C19 C20 1.370(4) .
C26 C27 1.388(4) .
C26 C25 1.391(4) .
C26 C30 1.497(4) .
C7 C12 1.386(5) .
C7 C8 1.407(4) .
C12 C11 1.385(5) .
C29 C28 1.346(5) .
C13 C18 1.370(5) .
C13 C14 1.382(5) .
C1 C6 1.394(5) .
C1 C2 1.403(5) .
C20 C21 1.388(5) .
C22 C23 1.345(6) .
C22 C21 1.355(5) .
C24 C23 1.389(4) .
C28 C27 1.386(5) .
C14 C15 1.383(5) .
C31 C33 1.454(6) .
C31 C32 1.479(6) .
C8 C9 1.371(5) .
C40 C41 1.464(6) .
C40 C42 1.528(7) .
C15 C16 1.354(7) .
C34 C36 1.484(5) .
C34 C35 1.487(6) .
C11 C10 1.370(6) .
C5 C6 1.377(6) .
C5 C4 1.391(7) .
C10 C9 1.364(6) .
C3 C4 1.364(7) .
C3 C2 1.398(6) .
C18 C17 1.390(7) .
C16 C17 1.370(9) .
C43 C45 1.338(8) .
C43 C44 1.478(7) .
C37 C39 1.393(8) .
C37 C38 1.451(8) .
