#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:57:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179770 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006694.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_7006694
loop_
_publ_author_name
'Brethon, Anne'
'Hubert-Pfalzgraf, Liliane G'
'Daran, Jean-Claude'
_publ_section_title
;
 Interplay between lead carboxylate and Ti or Zr isopropoxides in
 solution routes to perovskites: synthesis, molecular structures and
 reactivity of single source non-oxo Pb-Zr and Pb-Ti
 carboxylatoalkoxides supported by 2-ethylhexanoate ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              250
_journal_page_last               257
_journal_paper_doi               10.1039/b513142c
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H84 O12 Pb Ti2'
_chemical_formula_sum            'C40 H84 O12 Pb Ti2'
_chemical_formula_weight         1060.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                91.624(4)
_cell_angle_beta                 96.393(4)
_cell_angle_gamma                109.728(5)
_cell_formula_units_Z            2
_cell_length_a                   11.3722(6)
_cell_length_b                   12.4435(6)
_cell_length_c                   19.3035(10)
_cell_measurement_reflns_used    7814
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      3.7
_cell_volume                     2549.0(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun 6 2003,13:53:32)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun 6 2003,13:53:32)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun 6 2003,13:53:32)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.769
_diffrn_measured_fraction_theta_max 0.769
_diffrn_measurement_device_type  'Oxford-Diffraction Xcalibur'
_diffrn_measurement_method       ω-φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9557
_diffrn_reflns_theta_full        24.66
_diffrn_reflns_theta_max         24.66
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.650
_exptl_absorpt_correction_T_max  0.1223
_exptl_absorpt_correction_T_min  0.0564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         6680
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.1084P)²+1.0398P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                5677
_reflns_number_total             6680
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b513142c.txt
_cod_data_source_block           Ab31Re
_cod_database_code               7006694
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.43986(2) 0.48921(2) 0.381043(12) 0.04030(15) Uani 1 1 d U . .
Ti1 Ti 0.37071(10) 0.27803(10) 0.23487(7) 0.0322(3) Uani 1 1 d U . .
Ti2 Ti 0.27578(10) 0.49894(9) 0.20850(6) 0.0323(3) Uani 1 1 d U . .
O11 O 0.2465(4) 0.2293(4) 0.1427(3) 0.0397(10) Uani 1 1 d U . .
O12 O 0.4851(4) 0.2346(4) 0.1949(3) 0.0435(11) Uani 1 1 d U . .
O14 O 0.4231(4) 0.4382(4) 0.2020(2) 0.0350(9) Uani 1 1 d U . .
O21 O 0.1841(4) 0.3798(4) 0.1239(3) 0.0400(10) Uani 1 1 d U . .
O22 O 0.1288(4) 0.5180(4) 0.2207(2) 0.0397(10) Uani 1 1 d U . .
O23 O 0.3238(4) 0.6055(4) 0.1475(2) 0.0384(10) Uani 1 1 d U . .
O24 O 0.2511(4) 0.3621(4) 0.2711(3) 0.0353(9) Uani 1 1 d U . .
O31 O 0.4786(4) 0.3390(4) 0.3244(3) 0.0418(10) Uani 1 1 d U . .
O32 O 0.3766(4) 0.5949(4) 0.2913(2) 0.0368(10) Uani 1 1 d U . .
O33 O 0.6463(5) 0.6164(5) 0.3747(3) 0.0570(14) Uani 1 1 d U . .
O34 O 0.6463(6) 0.5786(7) 0.4853(4) 0.0745(19) Uani 1 1 d U . .
C20 C 0.3491(8) 0.6619(7) 0.0850(4) 0.0525(17) Uani 1 1 d U . .
H20 H 0.4303 0.6603 0.0734 0.063 Uiso 1 1 calc R . .
C21 C 0.2495(9) 0.6014(7) 0.0257(5) 0.059(2) Uani 1 1 d U . .
H21A H 0.2461 0.5236 0.0193 0.088 Uiso 1 1 calc R . .
H21B H 0.2694 0.6394 -0.0163 0.088 Uiso 1 1 calc R . .
H21C H 0.1693 0.6026 0.0361 0.088 Uiso 1 1 calc R . .
C112 C 0.1868(6) 0.2835(6) 0.1058(4) 0.0422(15) Uani 1 1 d U A .
C114 C 0.2106(10) 0.2284(11) -0.0156(6) 0.080(3) Uani 1 1 d U A .
H11A H 0.2561 0.3084 -0.0214 0.096 Uiso 1 1 calc R . .
H11B H 0.2715 0.1960 0.0052 0.096 Uiso 1 1 calc R . .
C115 C 0.1602(9) 0.1708(9) -0.0851(6) 0.070(3) Uani 1 1 d U . .
H11C H 0.1120 0.2125 -0.1096 0.084 Uiso 1 1 calc R . .
H11D H 0.1022 0.0949 -0.0796 0.084 Uiso 1 1 calc R . .
C116 C 0.2557(12) 0.1589(12) -0.1307(7) 0.098(4) Uani 1 1 d U . .
H11E H 0.3150 0.2344 -0.1359 0.117 Uiso 1 1 calc R . .
H11F H 0.3024 0.1150 -0.1073 0.117 Uiso 1 1 calc R . .
C117 C 0.2001(11) 0.1029(12) -0.2008(7) 0.098(4) Uani 1 1 d U . .
H11G H 0.1272 0.0371 -0.1968 0.147 Uiso 1 1 calc R . .
H11H H 0.2609 0.0793 -0.2218 0.147 Uiso 1 1 calc R . .
H11I H 0.1759 0.1557 -0.2294 0.147 Uiso 1 1 calc R . .
C113 C 0.1178(7) 0.2235(7) 0.0362(4) 0.0559(19) Uani 1 1 d DU . .
C118 C -0.0041(11) 0.2400(12) 0.0141(7) 0.056(3) Uani 0.59 1 d PDU A 1
H11J H -0.0345 0.2082 -0.0336 0.068 Uiso 0.59 1 calc PR A 1
H11K H 0.0095 0.3213 0.0150 0.068 Uiso 0.59 1 calc PR A 1
C11A C -0.0020(14) 0.1392(15) 0.0435(13) 0.073(5) Uani 0.41 1 d PDU A 2
H11L H 0.0111 0.0906 0.0798 0.087 Uiso 0.41 1 calc PR A 2
H11M H -0.0321 0.0914 0.0001 0.087 Uiso 0.41 1 calc PR A 2
C119 C -0.1044(9) 0.1836(10) 0.0609(6) 0.082(3) Uani 1 1 d DU . .
H11N H -0.1812 0.1963 0.0444 0.123 Uiso 0.59 1 calc PR A 1
H11O H -0.0758 0.2161 0.1080 0.123 Uiso 0.59 1 calc PR A 1
H11P H -0.1194 0.1028 0.0596 0.123 Uiso 0.59 1 calc PR A 1
H11Q H -0.1186 0.1688 0.1083 0.123 Uiso 0.41 1 d PR A 2
H11R H -0.1812 0.1464 0.0303 0.123 Uiso 0.41 1 d PR A 2
H11S H -0.0774 0.2645 0.0560 0.123 Uiso 0.41 1 d PR A 2
C121 C 0.5215(11) 0.1451(10) 0.1711(6) 0.081(3) Uani 1 1 d U . .
H121 H 0.4686 0.0779 0.1922 0.098 Uiso 1 1 calc R . .
C122 C 0.4831(13) 0.1189(10) 0.0951(6) 0.094(4) Uani 1 1 d U . .
H12A H 0.3946 0.1056 0.0846 0.141 Uiso 1 1 calc R . .
H12B H 0.5002 0.0517 0.0807 0.141 Uiso 1 1 calc R . .
H12C H 0.5295 0.1823 0.0706 0.141 Uiso 1 1 calc R . .
C123 C 0.6480(16) 0.1553(18) 0.1979(10) 0.161(8) Uani 1 1 d U . .
H12D H 0.7049 0.1976 0.1672 0.241 Uiso 1 1 calc R . .
H12E H 0.6539 0.0804 0.2010 0.241 Uiso 1 1 calc R . .
H12F H 0.6697 0.1947 0.2435 0.241 Uiso 1 1 calc R . .
O13 O 0.2837(4) 0.1435(4) 0.2662(3) 0.0453(11) Uani 1 1 d DU B .
C131 C 0.1944(13) 0.0333(8) 0.2605(8) 0.099(4) Uani 1 1 d DU . .
C13A C 0.172(4) -0.031(2) 0.1950(15) 0.107(12) Uani 0.53 1 d PDU B 1
H13A H 0.1451 0.0098 0.1586 0.161 Uiso 0.53 1 calc PR B 1
H13B H 0.1073 -0.1041 0.1969 0.161 Uiso 0.53 1 calc PR B 1
H13C H 0.2480 -0.0426 0.1853 0.161 Uiso 0.53 1 calc PR B 1
C13C C 0.238(3) -0.0198(19) 0.3214(16) 0.137(12) Uani 0.53 1 d PDU B 1
H13D H 0.2533 0.0303 0.3627 0.205 Uiso 0.53 1 calc PR B 1
H13E H 0.3141 -0.0326 0.3136 0.205 Uiso 0.53 1 calc PR B 1
H13F H 0.1741 -0.0915 0.3274 0.205 Uiso 0.53 1 calc PR B 1
C13B C 0.203(5) -0.046(3) 0.2074(16) 0.089(12) Uani 0.47 1 d PDU B 2
H13G H 0.2299 -0.0065 0.1670 0.134 Uiso 0.47 1 calc PR B 2
H13H H 0.1216 -0.1043 0.1948 0.134 Uiso 0.47 1 calc PR B 2
H13I H 0.2623 -0.0814 0.2250 0.134 Uiso 0.47 1 calc PR B 2
C13D C 0.151(4) -0.014(2) 0.3242(16) 0.118(12) Uani 0.47 1 d PDU B 2
H13J H 0.1435 0.0449 0.3545 0.177 Uiso 0.47 1 calc PR B 2
H13K H 0.2107 -0.0452 0.3470 0.177 Uiso 0.47 1 calc PR B 2
H13L H 0.0707 -0.0738 0.3134 0.177 Uiso 0.47 1 calc PR B 2
C141 C 0.5301(6) 0.5018(7) 0.1700(4) 0.0488(17) Uani 1 1 d U . .
H141 H 0.5288 0.5801 0.1688 0.059 Uiso 1 1 calc R . .
C142 C 0.6508(7) 0.5101(9) 0.2114(6) 0.070(3) Uani 1 1 d U . .
H14A H 0.6560 0.5454 0.2570 0.104 Uiso 1 1 calc R . .
H14B H 0.7195 0.5555 0.1883 0.104 Uiso 1 1 calc R . .
H14C H 0.6551 0.4349 0.2157 0.104 Uiso 1 1 calc R . .
C143 C 0.5141(7) 0.4566(7) 0.0941(4) 0.0490(17) Uani 1 1 d U . .
H14D H 0.5053 0.3770 0.0923 0.073 Uiso 1 1 calc R . .
H14E H 0.5867 0.4988 0.0728 0.073 Uiso 1 1 calc R . .
H14F H 0.4403 0.4655 0.0694 0.073 Uiso 1 1 calc R . .
C221 C 0.0532(8) 0.5795(8) 0.1921(5) 0.057(2) Uani 1 1 d U . .
H221 H 0.1077 0.6419 0.1682 0.068 Uiso 1 1 calc R . .
C222 C 0.0052(8) 0.6336(8) 0.2468(6) 0.066(3) Uani 1 1 d U . .
H22A H -0.0379 0.5766 0.2763 0.099 Uiso 1 1 calc R . .
H22B H -0.0520 0.6681 0.2250 0.099 Uiso 1 1 calc R . .
H22C H 0.0746 0.6913 0.2743 0.099 Uiso 1 1 calc R . .
C223 C -0.0476(8) 0.5055(9) 0.1375(5) 0.066(2) Uani 1 1 d U . .
H22D H -0.0103 0.4722 0.1045 0.099 Uiso 1 1 calc R . .
H22E H -0.0906 0.5509 0.1138 0.099 Uiso 1 1 calc R . .
H22F H -0.1066 0.4457 0.1593 0.099 Uiso 1 1 calc R . .
C241 C 0.1426(6) 0.3018(7) 0.3057(4) 0.0434(16) Uani 1 1 d U . .
H241 H 0.1642 0.2447 0.3334 0.052 Uiso 1 1 calc R . .
C242 C 0.0309(7) 0.2393(7) 0.2534(5) 0.0519(18) Uani 1 1 d U . .
H24A H 0.0148 0.2918 0.2213 0.078 Uiso 1 1 calc R . .
H24B H -0.0415 0.2066 0.2771 0.078 Uiso 1 1 calc R . .
H24C H 0.0476 0.1796 0.2282 0.078 Uiso 1 1 calc R . .
C243 C 0.1107(7) 0.3820(7) 0.3556(4) 0.0524(18) Uani 1 1 d U . .
H24D H 0.1825 0.4190 0.3897 0.079 Uiso 1 1 calc R . .
H24E H 0.0410 0.3388 0.3787 0.079 Uiso 1 1 calc R . .
H24F H 0.0887 0.4387 0.3297 0.079 Uiso 1 1 calc R . .
C311 C 0.5433(9) 0.2722(8) 0.3622(5) 0.066(2) Uani 1 1 d U . .
H311 H 0.5287 0.2014 0.3337 0.079 Uiso 1 1 calc R . .
C321 C 0.3863(8) 0.7142(6) 0.3033(5) 0.0502(18) Uani 1 1 d U . .
H321 H 0.3192 0.7282 0.2724 0.060 Uiso 1 1 calc R . .
C322 C 0.5110(8) 0.7887(7) 0.2849(5) 0.060(2) Uani 1 1 d U . .
H32A H 0.5773 0.7742 0.3141 0.090 Uiso 1 1 calc R . .
H32B H 0.5189 0.8676 0.2921 0.090 Uiso 1 1 calc R . .
H32C H 0.5167 0.7719 0.2368 0.090 Uiso 1 1 calc R . .
C323 C 0.3678(11) 0.7339(9) 0.3786(6) 0.072(3) Uani 1 1 d U . .
H32D H 0.2879 0.6814 0.3874 0.109 Uiso 1 1 calc R . .
H32E H 0.3697 0.8110 0.3867 0.109 Uiso 1 1 calc R . .
H32F H 0.4340 0.7219 0.4092 0.109 Uiso 1 1 calc R . .
C331 C 0.6979(7) 0.6287(7) 0.4375(5) 0.0483(17) Uani 1 1 d U . .
C332 C 0.8385(8) 0.7066(9) 0.4509(6) 0.070(2) Uani 1 1 d U . .
H332 H 0.8524 0.7253 0.5015 0.084 Uiso 1 1 calc R . .
C333 C 0.8619(12) 0.8152(11) 0.4229(9) 0.103(3) Uani 1 1 d U . .
H33A H 0.8416 0.8028 0.3725 0.123 Uiso 1 1 calc R . .
H33B H 0.9515 0.8578 0.4328 0.123 Uiso 1 1 calc R . .
C334 C 0.7923(13) 0.8888(10) 0.4483(8) 0.104(4) Uani 1 1 d U . .
H33C H 0.8188 0.9105 0.4977 0.125 Uiso 1 1 calc R . .
H33D H 0.7025 0.8464 0.4418 0.125 Uiso 1 1 calc R . .
C335 C 0.820(2) 0.9944(14) 0.4077(12) 0.162(8) Uani 1 1 d U . .
H33E H 0.9079 1.0410 0.4191 0.194 Uiso 1 1 calc R . .
H33F H 0.8046 0.9719 0.3581 0.194 Uiso 1 1 calc R . .
C336 C 0.745(3) 1.0598(17) 0.4225(18) 0.249(15) Uani 1 1 d U . .
H33G H 0.7521 1.1170 0.3894 0.374 Uiso 1 1 calc R . .
H33H H 0.7722 1.0962 0.4688 0.374 Uiso 1 1 calc R . .
H33I H 0.6582 1.0106 0.4195 0.374 Uiso 1 1 calc R . .
C337 C 0.9178(8) 0.6278(11) 0.4414(6) 0.085(3) Uani 1 1 d U . .
H33J H 0.8879 0.5630 0.4695 0.102 Uiso 1 1 calc R . .
H33K H 0.9006 0.5982 0.3929 0.102 Uiso 1 1 calc R . .
C338 C 1.0541(10) 0.6785(13) 0.4594(8) 0.104(4) Uani 1 1 d U . .
H33L H 1.0861 0.7424 0.4317 0.157 Uiso 1 1 calc R . .
H33M H 1.0923 0.6224 0.4502 0.157 Uiso 1 1 calc R . .
H33N H 1.0736 0.7042 0.5080 0.157 Uiso 1 1 calc R . .
C312 C 0.6816(12) 0.3381(11) 0.3722(12) 0.159(7) Uani 1 1 d U . .
H31A H 0.7071 0.3680 0.3289 0.239 Uiso 1 1 calc R . .
H31B H 0.7268 0.2884 0.3872 0.239 Uiso 1 1 calc R . .
H31C H 0.6998 0.4001 0.4070 0.239 Uiso 1 1 calc R . .
C313 C 0.491(2) 0.2405(17) 0.4307(7) 0.152(7) Uani 1 1 d U . .
H31D H 0.5171 0.3075 0.4624 0.228 Uiso 1 1 calc R . .
H31E H 0.5228 0.1843 0.4507 0.228 Uiso 1 1 calc R . .
H31F H 0.4009 0.2097 0.4223 0.228 Uiso 1 1 calc R . .
C22 C 0.3590(10) 0.7863(7) 0.0972(5) 0.067(2) Uani 1 1 d U . .
H22G H 0.2809 0.7893 0.1099 0.100 Uiso 1 1 calc R . .
H22H H 0.3768 0.8248 0.0552 0.100 Uiso 1 1 calc R . .
H22I H 0.4257 0.8231 0.1342 0.100 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'
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'
Pb Pb -3.3944 10.1111 '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
_geom_angle_publ_flag
O31 Pb1 O33 92.15(19) . . ?
O31 Pb1 O32 106.48(16) . . ?
O33 Pb1 O32 85.22(18) . . ?
O31 Pb1 O34 104.18(19) . . ?
O33 Pb1 O34 49.5(2) . . ?
O32 Pb1 O34 125.4(2) . . ?
O31 Pb1 O34 109.9(2) . 2_666 ?
O33 Pb1 O34 121.23(19) . 2_666 ?
O32 Pb1 O34 133.15(18) . 2_666 ?
O34 Pb1 O34 72.1(2) . 2_666 ?
O13 Ti1 O12 98.8(2) . . ?
O13 Ti1 O31 95.1(2) . . ?
O12 Ti1 O31 95.7(2) . . ?
O13 Ti1 O14 163.8(2) . . ?
O12 Ti1 O14 96.4(2) . . ?
O31 Ti1 O14 89.2(2) . . ?
O13 Ti1 O11 87.6(2) . . ?
O12 Ti1 O11 90.5(2) . . ?
O31 Ti1 O11 172.76(19) . . ?
O14 Ti1 O11 86.49(19) . . ?
O13 Ti1 O24 93.3(2) . . ?
O12 Ti1 O24 167.8(2) . . ?
O31 Ti1 O24 85.24(19) . . ?
O14 Ti1 O24 71.46(18) . . ?
O11 Ti1 O24 87.88(19) . . ?
O13 Ti1 Ti2 127.19(16) . . ?
O12 Ti1 Ti2 130.44(18) . . ?
O31 Ti1 Ti2 97.29(14) . . ?
O14 Ti1 Ti2 36.60(12) . . ?
O11 Ti1 Ti2 75.81(13) . . ?
O24 Ti1 Ti2 37.60(14) . . ?
O23 Ti2 O22 97.2(2) . . ?
O23 Ti2 O32 96.1(2) . . ?
O22 Ti2 O32 96.9(2) . . ?
O23 Ti2 O14 95.3(2) . . ?
O22 Ti2 O14 166.2(2) . . ?
O32 Ti2 O14 87.29(18) . . ?
O23 Ti2 O24 166.9(2) . . ?
O22 Ti2 O24 95.4(2) . . ?
O32 Ti2 O24 86.0(2) . . ?
O14 Ti2 O24 71.75(18) . . ?
O23 Ti2 O21 88.4(2) . . ?
O22 Ti2 O21 90.1(2) . . ?
O32 Ti2 O21 171.14(19) . . ?
O14 Ti2 O21 84.70(18) . . ?
O24 Ti2 O21 87.88(19) . . ?
O23 Ti2 Ti1 127.98(15) . . ?
O22 Ti2 Ti1 130.70(16) . . ?
O32 Ti2 Ti1 96.65(13) . . ?
O14 Ti2 Ti1 35.56(12) . . ?
O24 Ti2 Ti1 38.93(13) . . ?
O21 Ti2 Ti1 74.60(13) . . ?
C112 O11 Ti1 131.6(4) . . ?
C121 O12 Ti1 147.8(6) . . ?
C141 O14 Ti1 131.1(4) . . ?
C141 O14 Ti2 120.6(4) . . ?
Ti1 O14 Ti2 107.84(19) . . ?
C112 O21 Ti2 133.5(4) . . ?
C221 O22 Ti2 138.5(5) . . ?
C20 O23 Ti2 163.3(5) . . ?
C241 O24 Ti2 128.9(4) . . ?
C241 O24 Ti1 121.9(4) . . ?
Ti2 O24 Ti1 103.5(2) . . ?
C311 O31 Ti1 121.1(5) . . ?
C311 O31 Pb1 120.9(5) . . ?
Ti1 O31 Pb1 114.8(2) . . ?
C321 O32 Ti2 122.1(4) . . ?
C321 O32 Pb1 122.7(4) . . ?
Ti2 O32 Pb1 113.8(2) . . ?
C331 O33 Pb1 103.0(5) . . ?
C331 O34 Pb1 83.3(5) . . ?
O23 C20 C21 110.6(7) . . ?
O23 C20 C22 109.2(7) . . ?
C21 C20 C22 111.7(7) . . ?
O21 C112 O11 124.3(6) . . ?
O21 C112 C113 120.1(7) . . ?
O11 C112 C113 115.6(6) . . ?
C115 C114 C113 117.7(8) . . ?
C114 C115 C116 116.4(9) . . ?
C117 C116 C115 114.1(10) . . ?
C11A C113 C118 57.1(10) . . ?
C11A C113 C112 111.9(11) . . ?
C118 C113 C112 115.4(8) . . ?
C11A C113 C114 131.3(11) . . ?
C118 C113 C114 121.1(9) . . ?
C112 C113 C114 110.4(7) . . ?
C113 C118 C119 112.7(10) . . ?
C113 C11A C119 116.6(13) . . ?
C11A C119 C118 54.7(10) . . ?
O12 C121 C123 113.7(10) . . ?
O12 C121 C122 110.8(9) . . ?
C123 C121 C122 117.6(11) . . ?
C131 O13 Ti1 155.2(8) . . ?
O13 C131 C13A 117.0(17) . . ?
O13 C131 C13B 117.4(18) . . ?
C13A C131 C13B 20(3) . . ?
O13 C131 C13D 117.0(17) . . ?
C13A C131 C13D 125(2) . . ?
C13B C131 C13D 116.3(18) . . ?
O13 C131 C13C 102.9(14) . . ?
C13A C131 C13C 115(2) . . ?
C13B C131 C13C 97(3) . . ?
C13D C131 C13C 40.5(19) . . ?
O14 C141 C142 112.8(7) . . ?
O14 C141 C143 109.6(6) . . ?
C142 C141 C143 115.0(7) . . ?
O22 C221 C222 112.3(8) . . ?
O22 C221 C223 110.2(7) . . ?
C222 C221 C223 113.9(7) . . ?
O24 C241 C242 111.0(6) . . ?
O24 C241 C243 111.8(6) . . ?
C242 C241 C243 110.8(6) . . ?
O31 C311 C312 108.9(9) . . ?
O31 C311 C313 110.5(9) . . ?
C312 C311 C313 112.6(13) . . ?
O32 C321 C322 108.2(7) . . ?
O32 C321 C323 108.4(7) . . ?
C322 C321 C323 113.6(7) . . ?
O34 C331 O33 124.1(7) . . ?
O34 C331 C332 119.8(8) . . ?
O33 C331 C332 115.9(8) . . ?
C333 C332 C331 113.3(9) . . ?
C333 C332 C337 124.5(10) . . ?
C331 C332 C337 106.7(8) . . ?
C332 C333 C334 117.1(12) . . ?
C333 C334 C335 109.1(17) . . ?
C336 C335 C334 112(2) . . ?
C338 C337 C332 117.3(10) . . ?
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
Pb1 O31 2.331(5) . ?
Pb1 O33 2.366(5) . ?
Pb1 O32 2.395(5) . ?
Pb1 O34 2.803(6) . ?
Pb1 O34 2.909(7) 2_666 ?
Ti1 O13 1.795(5) . ?
Ti1 O12 1.804(5) . ?
Ti1 O31 1.973(5) . ?
Ti1 O14 2.021(5) . ?
Ti1 O11 2.081(5) . ?
Ti1 O24 2.137(5) . ?
Ti1 Ti2 3.3077(15) . ?
Ti2 O23 1.785(5) . ?
Ti2 O22 1.806(5) . ?
Ti2 O32 1.963(5) . ?
Ti2 O14 2.072(4) . ?
Ti2 O24 2.075(5) . ?
Ti2 O21 2.096(5) . ?
O11 C112 1.285(9) . ?
O12 C121 1.396(10) . ?
O14 C141 1.425(8) . ?
O21 C112 1.250(8) . ?
O22 C221 1.411(9) . ?
O23 C20 1.422(10) . ?
O24 C241 1.456(8) . ?
O31 C311 1.446(9) . ?
O32 C321 1.461(8) . ?
O33 C331 1.267(10) . ?
O34 C331 1.222(11) . ?
C20 C21 1.499(12) . ?
C20 C22 1.523(12) . ?
C112 C113 1.515(10) . ?
C114 C115 1.463(14) . ?
C114 C113 1.520(14) . ?
C115 C116 1.513(14) . ?
C116 C117 1.474(17) . ?
C113 C11A 1.436(15) . ?
C113 C118 1.486(12) . ?
C118 C119 1.529(14) . ?
C11A C119 1.512(16) . ?
C121 C123 1.435(17) . ?
C121 C122 1.479(16) . ?
O13 C131 1.397(11) . ?
C131 C13A 1.43(2) . ?
C131 C13B 1.44(2) . ?
C131 C13D 1.44(3) . ?
C131 C13C 1.48(3) . ?
C141 C142 1.479(11) . ?
C141 C143 1.523(11) . ?
C221 C222 1.482(12) . ?
C221 C223 1.495(12) . ?
C241 C242 1.498(11) . ?
C241 C243 1.523(11) . ?
C311 C312 1.495(16) . ?
C311 C313 1.517(19) . ?
C321 C322 1.496(13) . ?
C321 C323 1.516(14) . ?
C331 C332 1.553(11) . ?
C332 C333 1.421(17) . ?
C332 C337 1.560(14) . ?
C333 C334 1.50(2) . ?
C334 C335 1.51(2) . ?
C335 C336 1.41(3) . ?
C337 C338 1.459(14) . ?
