#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:55:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179161 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312253.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_4312253
loop_
_publ_author_name
'John H. Thurston'
'Arvind Kumar'
'Cristina Hofmann'
'Kenton H. Whitmire'
_publ_section_title
;
 Heterobimetallic Bi(III)-Ti(IV) Coordination Complexes: Synthesis and
 Solid-State Structures of BiTi4(sal)6(μ-OiPr)3(OiPr)4, and the Cyclic
 Isomers Bi4Ti4(sal)10(μ-OiPr)4(OiPr)4 and Bi8Ti8(sal)20(μ-OiPr)8(OiPr)8
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8427
_journal_page_last               8436
_journal_paper_doi               10.1021/ic049061e
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C63 H73 Bi O25 Ti4'
_chemical_formula_weight         1630.79
_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
_cell_angle_alpha                98.62(3)
_cell_angle_beta                 101.38(3)
_cell_angle_gamma                113.55(3)
_cell_formula_units_Z            2
_cell_length_a                   12.130(2)
_cell_length_b                   15.073(3)
_cell_length_c                   23.789(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3780.1(19)
_computing_cell_refinement       'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_data_collection       'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_data_reduction        'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART 1k, CCD'
_diffrn_measurement_method       '2theta, omega'
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.1663
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16174
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    2.795
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.860929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.329
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         10620
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1242P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2166
_reflns_number_gt                5993
_reflns_number_total             10620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049061esi20040715_041825.cif
_cod_data_source_block           5
_cod_original_cell_volume        3779.9(13)
_cod_database_code               4312253
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
Bi1 Bi 1.35989(5) 1.27897(4) 0.23870(2) 0.0414(2) Uani 1 1 d . . .
Ti1 Ti 1.2747(2) 0.96938(19) 0.22287(12) 0.0476(7) Uani 1 1 d . . .
Ti2 Ti 1.7323(2) 1.3149(2) 0.33707(12) 0.0514(7) Uani 1 1 d . . .
Ti3 Ti 1.3031(2) 1.25949(18) 0.08581(11) 0.0404(6) Uani 1 1 d . . .
Ti4 Ti 1.7386(2) 1.4960(2) 0.28155(12) 0.0500(7) Uani 1 1 d . . .
O11 O 1.7268(10) 1.3053(8) 0.4142(4) 0.061(3) Uani 1 1 d . . .
O12 O 1.5454(9) 1.2830(7) 0.3257(4) 0.044(2) Uani 1 1 d . . .
O13 O 1.3800(9) 1.2909(8) 0.3423(4) 0.054(3) Uani 1 1 d . . .
O21 O 1.0982(9) 0.9062(7) 0.2078(4) 0.057(3) Uani 1 1 d . . .
O22 O 1.2464(9) 1.0989(7) 0.2429(4) 0.048(2) Uani 1 1 d . . .
O23 O 1.1611(8) 1.2006(7) 0.2458(4) 0.049(2) Uani 1 1 d . . .
O31 O 1.7418(9) 1.6214(7) 0.3095(5) 0.064(3) Uani 1 1 d . . .
O32 O 1.5520(9) 1.4471(6) 0.2833(4) 0.050(3) Uani 1 1 d . . .
O33 O 1.3618(8) 1.4319(7) 0.2730(4) 0.049(3) Uani 1 1 d . . .
O41 O 1.3351(9) 1.3733(7) 0.0572(4) 0.051(3) Uani 1 1 d . . .
O42 O 1.4775(8) 1.3570(7) 0.1518(4) 0.043(2) Uani 1 1 d . . .
O43 O 1.6602(9) 1.4880(7) 0.1970(5) 0.054(3) Uani 1 1 d . . .
O51 O 1.4017(8) 1.2143(7) 0.0492(4) 0.049(2) Uani 1 1 d . . .
O52 O 1.3056(8) 1.1531(6) 0.1333(4) 0.041(2) Uani 1 1 d . . .
O53 O 1.2771(8) 1.0021(6) 0.1433(4) 0.044(2) Uani 1 1 d . . .
O61 O 1.3067(10) 0.9693(8) 0.3041(5) 0.062(3) Uani 1 1 d . . .
O62 O 1.4572(9) 1.0757(7) 0.2490(4) 0.049(3) Uani 1 1 d . . .
O63 O 1.6561(10) 1.1692(8) 0.2987(4) 0.057(3) Uani 1 1 d . . .
C11 C 1.6457(16) 1.3002(11) 0.4458(6) 0.053(4) Uani 1 1 d . . .
C12 C 1.6852(19) 1.3044(13) 0.5076(8) 0.087(6) Uani 1 1 d . . .
H12A H 1.7630 1.3067 0.5237 0.104 Uiso 1 1 calc R . .
C13 C 1.609(3) 1.3049(18) 0.5430(9) 0.113(8) Uani 1 1 d . . .
H13A H 1.6355 1.3077 0.5829 0.135 Uiso 1 1 calc R . .
C14 C 1.498(2) 1.3014(19) 0.5210(9) 0.106(8) Uani 1 1 d . . .
H14A H 1.4464 1.3005 0.5456 0.127 Uiso 1 1 calc R . .
C15 C 1.4569(17) 1.2992(15) 0.4625(7) 0.085(6) Uani 1 1 d . . .
H15A H 1.3802 1.3001 0.4485 0.102 Uiso 1 1 calc R . .
C16 C 1.5283(14) 1.2956(11) 0.4233(6) 0.051(4) Uani 1 1 d . . .
C17 C 1.4796(15) 1.2906(11) 0.3609(6) 0.047(4) Uani 1 1 d . . .
C21 C 1.0110(14) 0.9331(12) 0.2186(7) 0.052(4) Uani 1 1 d . . .
C22 C 0.8917(16) 0.8558(12) 0.2121(8) 0.068(5) Uani 1 1 d . . .
H22A H 0.8763 0.7891 0.2018 0.082 Uiso 1 1 calc R . .
C23 C 0.7988(17) 0.8811(16) 0.2214(9) 0.085(6) Uani 1 1 d . . .
H23A H 0.7202 0.8299 0.2172 0.102 Uiso 1 1 calc R . .
C24 C 0.8161(18) 0.9778(15) 0.2364(10) 0.102(8) Uani 1 1 d . . .
H24A H 0.7508 0.9919 0.2425 0.123 Uiso 1 1 calc R . .
C25 C 0.9307(14) 1.0532(13) 0.2423(7) 0.068(5) Uani 1 1 d . . .
H25A H 0.9442 1.1195 0.2522 0.081 Uiso 1 1 calc R . .
C26 C 1.0277(13) 1.0308(11) 0.2332(6) 0.048(4) Uani 1 1 d . . .
C27 C 1.1483(14) 1.1120(12) 0.2410(6) 0.046(4) Uani 1 1 d . . .
C31 C 1.6585(17) 1.6606(12) 0.3148(7) 0.058(4) Uani 1 1 d . . .
C32 C 1.7040(18) 1.7598(12) 0.3328(8) 0.073(5) Uani 1 1 d . . .
H32A H 1.7899 1.7996 0.3421 0.088 Uiso 1 1 calc R . .
C33 C 1.626(2) 1.8038(13) 0.3379(9) 0.087(6) Uani 1 1 d . . .
H33A H 1.6589 1.8731 0.3507 0.104 Uiso 1 1 calc R . .
C34 C 1.496(2) 1.7445(13) 0.3237(8) 0.085(6) Uani 1 1 d . . .
H34A H 1.4406 1.7732 0.3245 0.103 Uiso 1 1 calc R . .
C35 C 1.4528(15) 1.6421(12) 0.3086(7) 0.059(4) Uani 1 1 d . . .
H35A H 1.3678 1.6015 0.3020 0.071 Uiso 1 1 calc R . .
C36 C 1.5304(14) 1.5972(10) 0.3028(6) 0.042(4) Uani 1 1 d . . .
C37 C 1.4775(13) 1.4888(10) 0.2854(6) 0.036(3) Uani 1 1 d . . .
C41 C 1.4227(14) 1.4664(10) 0.0700(6) 0.042(4) Uani 1 1 d . . .
C42 C 1.4006(15) 1.5267(11) 0.0334(7) 0.055(4) Uani 1 1 d . . .
H42A H 1.3265 1.5018 0.0030 0.066 Uiso 1 1 calc R . .
C43 C 1.4894(18) 1.6207(13) 0.0436(8) 0.067(5) Uani 1 1 d . . .
H43A H 1.4772 1.6597 0.0185 0.080 Uiso 1 1 calc R . .
C44 C 1.596(2) 1.6612(13) 0.0889(10) 0.088(6) Uani 1 1 d . . .
H44A H 1.6541 1.7270 0.0948 0.106 Uiso 1 1 calc R . .
C45 C 1.6180(16) 1.6046(11) 0.1269(8) 0.062(5) Uani 1 1 d . . .
H45A H 1.6905 1.6325 0.1585 0.075 Uiso 1 1 calc R . .
C46 C 1.5291(15) 1.5045(10) 0.1168(6) 0.050(4) Uani 1 1 d . . .
C47 C 1.5554(14) 1.4464(11) 0.1581(6) 0.043(4) Uani 1 1 d . . .
C51 C 1.3697(13) 1.1154(10) 0.0265(6) 0.042(3) Uani 1 1 d . . .
C52 C 1.3920(15) 1.0877(12) -0.0282(7) 0.060(4) Uani 1 1 d . . .
H52A H 1.4286 1.1367 -0.0473 0.072 Uiso 1 1 calc R . .
C53 C 1.3608(16) 0.9910(12) -0.0531(7) 0.065(5) Uani 1 1 d . . .
H53A H 1.3769 0.9741 -0.0888 0.078 Uiso 1 1 calc R . .
C54 C 1.3047(14) 0.9167(12) -0.0255(7) 0.060(4) Uani 1 1 d . . .
H54A H 1.2773 0.8496 -0.0438 0.071 Uiso 1 1 calc R . .
C55 C 1.2908(14) 0.9439(11) 0.0288(7) 0.050(4) Uani 1 1 d . . .
H55A H 1.2610 0.8951 0.0490 0.060 Uiso 1 1 calc R . .
C56 C 1.3196(11) 1.0432(10) 0.0556(6) 0.037(3) Uani 1 1 d . . .
C57 C 1.3012(12) 1.0665(10) 0.1139(6) 0.038(3) Uani 1 1 d . . .
C61 C 1.4124(19) 0.9862(12) 0.3429(7) 0.058(5) Uani 1 1 d . . .
C62 C 1.3950(19) 0.9377(12) 0.3893(7) 0.066(5) Uani 1 1 d . . .
H62A H 1.3152 0.8979 0.3916 0.080 Uiso 1 1 calc R . .
C63 C 1.499(3) 0.9516(14) 0.4302(9) 0.092(7) Uani 1 1 d . . .
H63A H 1.4915 0.9171 0.4595 0.111 Uiso 1 1 calc R . .
C64 C 1.616(2) 1.0153(15) 0.4290(8) 0.085(7) Uani 1 1 d . . .
H64A H 1.6854 1.0267 0.4592 0.102 Uiso 1 1 calc R . .
C65 C 1.6327(19) 1.0624(13) 0.3851(8) 0.076(5) Uani 1 1 d . . .
H65A H 1.7132 1.1046 0.3848 0.091 Uiso 1 1 calc R . .
C66 C 1.5287(16) 1.0473(12) 0.3400(7) 0.059(4) Uani 1 1 d . . .
C67 C 1.5476(16) 1.1007(11) 0.2938(7) 0.047(4) Uani 1 1 d . . .
O71 O 1.2437(7) 1.2960(6) 0.1543(4) 0.049(3) Uani 1 1 d D . .
C71 C 1.1436(10) 1.3245(9) 0.1554(6) 0.066(5) Uani 1 1 d D . .
H71A H 1.1401 1.3351 0.1966 0.079 Uiso 1 1 calc R . .
C72 C 1.1753(16) 1.4212(11) 0.1407(10) 0.113(8) Uani 1 1 d D . .
H72A H 1.2548 1.4700 0.1671 0.169 Uiso 1 1 calc R . .
H72B H 1.1118 1.4424 0.1448 0.169 Uiso 1 1 calc R . .
H72C H 1.1800 1.4144 0.1006 0.169 Uiso 1 1 calc R . .
C73 C 1.0223(10) 1.2438(12) 0.1202(8) 0.103(8) Uani 1 1 d D . .
H73A H 1.0085 1.1846 0.1340 0.155 Uiso 1 1 calc R . .
H73B H 1.0214 1.2304 0.0793 0.155 Uiso 1 1 calc R . .
H73C H 0.9572 1.2631 0.1240 0.155 Uiso 1 1 calc R . .
O81 O 1.1609(8) 1.1838(6) 0.0318(4) 0.052(3) Uani 1 1 d D . .
C81 C 1.0687(17) 1.1480(10) -0.0247(6) 0.104(8) Uani 1 1 d D . .
H81A H 0.9894 1.1203 -0.0145 0.125 Uiso 1 1 calc R . .
C82 C 1.0627(19) 1.2274(11) -0.0496(7) 0.104(8) Uani 1 1 d D . .
H82A H 0.9992 1.1997 -0.0871 0.156 Uiso 1 1 calc R . .
H82B H 1.1423 1.2666 -0.0554 0.156 Uiso 1 1 calc R . .
H82C H 1.0424 1.2693 -0.0231 0.156 Uiso 1 1 calc R . .
C83 C 1.0653(17) 1.0622(11) -0.0620(6) 0.090(6) Uani 1 1 d D . .
H83A H 1.0685 1.0155 -0.0391 0.135 Uiso 1 1 calc R . .
H83B H 1.1359 1.0828 -0.0778 0.135 Uiso 1 1 calc R . .
H83C H 0.9891 1.0309 -0.0939 0.135 Uiso 1 1 calc R . .
O91 O 1.3021(9) 0.8674(6) 0.1988(4) 0.058(3) Uani 1 1 d D . .
C91 C 1.3454(16) 0.8117(9) 0.1628(9) 0.117(9) Uani 1 1 d D . .
H91A H 1.2985 0.8074 0.1230 0.141 Uiso 1 1 calc R . .
C92 C 1.2974(19) 0.7087(9) 0.1628(10) 0.120(9) Uani 1 1 d D . .
H92A H 1.2097 0.6827 0.1603 0.181 Uiso 1 1 calc R . .
H92B H 1.3417 0.7018 0.1988 0.181 Uiso 1 1 calc R . .
H92C H 1.3083 0.6721 0.1294 0.181 Uiso 1 1 calc R . .
C93 C 1.4709(17) 0.8670(13) 0.1616(13) 0.152(12) Uani 1 1 d D . .
H93A H 1.4842 0.9331 0.1584 0.228 Uiso 1 1 calc R . .
H93B H 1.4853 0.8338 0.1281 0.228 Uiso 1 1 calc R . .
H93C H 1.5279 0.8716 0.1974 0.228 Uiso 1 1 calc R . .
O101 O 1.7089(8) 1.3515(6) 0.2590(4) 0.049(3) Uani 1 1 d D . .
C101 C 1.7327(10) 1.3136(10) 0.2054(5) 0.057(4) Uani 1 1 d D . .
H10A H 1.7345 1.3614 0.1814 0.068 Uiso 1 1 calc R . .
C102 C 1.6282(13) 1.2196(10) 0.1708(6) 0.074(5) Uani 1 1 d D . .
H10B H 1.6454 1.1969 0.1351 0.112 Uiso 1 1 calc R . .
H10C H 1.5536 1.2288 0.1608 0.112 Uiso 1 1 calc R . .
H10D H 1.6164 1.1706 0.1935 0.112 Uiso 1 1 calc R . .
C103 C 1.8562(12) 1.3179(16) 0.2172(8) 0.121(9) Uani 1 1 d D . .
H10E H 1.9174 1.3845 0.2387 0.182 Uiso 1 1 calc R . .
H10F H 1.8729 1.3002 0.1804 0.182 Uiso 1 1 calc R . .
H10G H 1.8605 1.2718 0.2404 0.182 Uiso 1 1 calc R . .
O111 O 1.7709(8) 1.4616(7) 0.3592(4) 0.056(3) Uani 1 1 d D . .
C111 C 1.8239(11) 1.5284(10) 0.4182(5) 0.065(5) Uani 1 1 d D . .
H11A H 1.8403 1.4881 0.4445 0.078 Uiso 1 1 calc R . .
C112 C 1.7335(14) 1.5564(12) 0.4372(6) 0.088(6) Uani 1 1 d D . .
H11B H 1.6580 1.4972 0.4323 0.132 Uiso 1 1 calc R . .
H11C H 1.7149 1.5979 0.4138 0.132 Uiso 1 1 calc R . .
H11D H 1.7676 1.5926 0.4782 0.132 Uiso 1 1 calc R . .
C113 C 1.9458(13) 1.6084(13) 0.4245(8) 0.130(9) Uani 1 1 d D . .
H11E H 1.9984 1.5807 0.4121 0.195 Uiso 1 1 calc R . .
H11F H 1.9834 1.6457 0.4653 0.195 Uiso 1 1 calc R . .
H11G H 1.9363 1.6520 0.4004 0.195 Uiso 1 1 calc R . .
O121 O 1.8919(8) 1.5544(7) 0.2753(4) 0.057(3) Uani 1 1 d D . .
C121 C 1.9832(12) 1.6415(11) 0.2635(7) 0.088(6) Uani 1 1 d D . .
H12B H 1.9600 1.6958 0.2738 0.106 Uiso 1 1 calc R . .
C122 C 2.1074(12) 1.6732(19) 0.3026(10) 0.199(16) Uani 1 1 d D . .
H12C H 2.1048 1.6837 0.3430 0.298 Uiso 1 1 calc R . .
H12D H 2.1647 1.7344 0.2966 0.298 Uiso 1 1 calc R . .
H12E H 2.1348 1.6224 0.2941 0.298 Uiso 1 1 calc R . .
C123 C 1.9722(18) 1.6255(15) 0.2005(7) 0.119(8) Uani 1 1 d DU . .
H12F H 1.8875 1.6077 0.1789 0.178 Uiso 1 1 calc R . .
H12G H 1.9936 1.5723 0.1880 0.178 Uiso 1 1 calc R . .
H12H H 2.0281 1.6857 0.1930 0.178 Uiso 1 1 calc R . .
O131 O 1.8865(9) 1.3304(8) 0.3499(5) 0.067(3) Uani 1 1 d D . .
C131 C 2.0041(13) 1.3369(15) 0.3814(13) 0.199(18) Uani 1 1 d D . .
H13B H 2.0070 1.3614 0.4225 0.238 Uiso 1 1 calc R . .
C132 C 2.003(2) 1.242(2) 0.382(2) 0.32(3) Uani 1 1 d D . .
H13C H 1.9301 1.2015 0.3932 0.474 Uiso 1 1 calc R . .
H13D H 2.0770 1.2518 0.4109 0.474 Uiso 1 1 calc R . .
H13E H 1.9997 1.2099 0.3439 0.474 Uiso 1 1 calc R . .
C133 C 2.1107(13) 1.417(2) 0.3756(18) 0.27(2) Uani 1 1 d DU . .
H13F H 2.1857 1.4200 0.4001 0.412 Uiso 1 1 calc R . .
H13G H 2.1064 1.4791 0.3877 0.412 Uiso 1 1 calc R . .
H13H H 2.1121 1.4065 0.3349 0.412 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'
Bi Bi -4.1077 10.2566 '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
O23 Bi1 O33 89.3(3) . . y
O23 Bi1 O71 78.3(3) . . y
O33 Bi1 O71 78.0(3) . . y
O23 Bi1 O13 74.1(3) . . y
O33 Bi1 O13 76.7(3) . . y
O71 Bi1 O13 142.5(3) . . y
O23 Bi1 O22 53.2(3) . . y
O33 Bi1 O22 138.5(3) . . y
O71 Bi1 O22 106.6(3) . . y
O13 Bi1 O22 76.2(3) . . y
O23 Bi1 O32 138.5(3) . . y
O33 Bi1 O32 53.2(3) . . y
O71 Bi1 O32 106.1(3) . . y
O13 Bi1 O32 79.8(3) . . y
O22 Bi1 O32 147.2(3) . . y
O23 Bi1 O52 92.8(3) . . y
O33 Bi1 O52 137.4(3) . . y
O71 Bi1 O52 60.9(3) . . y
O13 Bi1 O52 144.2(3) . . y
O22 Bi1 O52 69.5(3) . . y
O32 Bi1 O52 126.0(3) . . y
O23 Bi1 O12 116.5(3) . . y
O33 Bi1 O12 101.8(3) . . y
O71 Bi1 O12 165.2(3) . . y
O13 Bi1 O12 49.6(3) . . y
O22 Bi1 O12 83.5(3) . . y
O32 Bi1 O12 63.9(3) . . y
O52 Bi1 O12 114.9(3) . . y
O23 Bi1 C27 26.4(4) . . n
O33 Bi1 C27 114.9(4) . . n
O71 Bi1 C27 90.4(4) . . n
O13 Bi1 C27 75.7(4) . . n
O22 Bi1 C27 27.0(4) . . n
O32 Bi1 C27 155.0(4) . . n
O52 Bi1 C27 78.3(3) . . n
O12 Bi1 C27 102.8(4) . . n
O23 Bi1 C37 114.5(4) . . n
O33 Bi1 C37 26.0(3) . . n
O71 Bi1 C37 90.1(3) . . n
O13 Bi1 C37 79.0(4) . . n
O22 Bi1 C37 154.6(3) . . n
O32 Bi1 C37 27.3(3) . . n
O52 Bi1 C37 135.8(3) . . n
O12 Bi1 C37 84.4(3) . . n
C27 Bi1 C37 138.6(4) . . n
O23 Bi1 Ti3 101.2(2) . . n
O33 Bi1 Ti3 101.3(2) . . n
O71 Bi1 Ti3 32.7(2) . . n
O13 Bi1 Ti3 174.8(2) . . n
O22 Bi1 Ti3 102.9(2) . . n
O32 Bi1 Ti3 102.9(2) . . n
O52 Bi1 Ti3 36.71(19) . . n
O12 Bi1 Ti3 135.5(2) . . n
C27 Bi1 Ti3 101.1(3) . . n
C37 Bi1 Ti3 101.4(3) . . n
O91 Ti1 O21 100.7(5) . . y
O91 Ti1 O61 96.5(5) . . y
O21 Ti1 O61 94.1(5) . . y
O91 Ti1 O53 89.7(4) . . y
O21 Ti1 O53 96.9(4) . . y
O61 Ti1 O53 166.2(4) . . y
O91 Ti1 O62 97.2(4) . . y
O21 Ti1 O62 162.0(4) . . y
O61 Ti1 O62 83.3(4) . . y
O53 Ti1 O62 83.7(4) . . y
O91 Ti1 O22 173.1(4) . . y
O21 Ti1 O22 81.4(4) . . y
O61 Ti1 O22 89.8(4) . . y
O53 Ti1 O22 83.5(4) . . y
O62 Ti1 O22 80.8(4) . . y
O131 Ti2 O11 93.8(5) . . y
O131 Ti2 O63 94.4(5) . . y
O11 Ti2 O63 97.7(5) . . y
O131 Ti2 O101 100.1(4) . . y
O11 Ti2 O101 161.6(4) . . y
O63 Ti2 O101 93.3(4) . . y
O131 Ti2 O111 97.9(4) . . y
O11 Ti2 O111 90.9(4) . . y
O63 Ti2 O111 164.5(4) . . y
O101 Ti2 O111 75.4(4) . . y
O131 Ti2 O12 173.7(5) . . y
O11 Ti2 O12 82.2(4) . . y
O63 Ti2 O12 81.4(4) . . y
O101 Ti2 O12 84.9(3) . . y
O111 Ti2 O12 87.1(4) . . y
O131 Ti2 Ti4 103.1(4) . . n
O11 Ti2 Ti4 126.7(3) . . n
O63 Ti2 Ti4 130.0(3) . . n
O101 Ti2 Ti4 38.1(2) . . n
O111 Ti2 Ti4 37.4(3) . . n
O12 Ti2 Ti4 83.2(3) . . n
O81 Ti3 O41 95.5(4) . . y
O81 Ti3 O51 96.4(4) . . y
O41 Ti3 O51 97.3(4) . . y
O81 Ti3 O71 101.1(4) . . y
O41 Ti3 O71 99.6(4) . . y
O51 Ti3 O71 154.3(4) . . y
O81 Ti3 O52 97.7(4) . . y
O41 Ti3 O52 166.8(4) . . y
O51 Ti3 O52 81.8(4) . . y
O71 Ti3 O52 77.4(3) . . y
O81 Ti3 O42 178.1(4) . . y
O41 Ti3 O42 82.7(4) . . y
O51 Ti3 O42 84.6(4) . . y
O71 Ti3 O42 78.5(3) . . y
O52 Ti3 O42 84.1(3) . . y
O81 Ti3 Bi1 125.9(3) . . n
O41 Ti3 Bi1 120.4(3) . . n
O51 Ti3 Bi1 115.4(3) . . n
O71 Ti3 Bi1 39.0(2) . . n
O52 Ti3 Bi1 50.0(2) . . n
O42 Ti3 Bi1 54.8(2) . . n
O121 Ti4 O31 91.3(5) . . y
O121 Ti4 O111 101.1(4) . . y
O31 Ti4 O111 98.5(4) . . y
O121 Ti4 O43 92.9(4) . . y
O31 Ti4 O43 92.4(4) . . y
O111 Ti4 O43 161.9(4) . . y
O121 Ti4 O101 98.9(4) . . y
O31 Ti4 O101 169.1(4) . . y
O111 Ti4 O101 75.7(4) . . y
O43 Ti4 O101 91.0(4) . . y
O121 Ti4 O32 169.8(4) . . y
O31 Ti4 O32 80.9(4) . . y
O111 Ti4 O32 86.6(4) . . y
O43 Ti4 O32 81.0(4) . . y
O101 Ti4 O32 89.4(3) . . y
O121 Ti4 Ti2 104.5(3) . . n
O31 Ti4 Ti2 135.4(3) . . n
O111 Ti4 Ti2 38.0(3) . . n
O43 Ti4 Ti2 127.2(3) . . n
O101 Ti4 Ti2 37.8(2) . . n
O32 Ti4 Ti2 85.7(3) . . n
C11 O11 Ti2 136.0(10) . . n
C17 O12 Ti2 134.7(9) . . n
C17 O12 Bi1 86.2(8) . . n
Ti2 O12 Bi1 135.4(4) . . n
C17 O13 Bi1 103.5(8) . . n
C21 O21 Ti1 136.5(10) . . n
C27 O22 Ti1 132.9(9) . . n
C27 O22 Bi1 88.3(8) . . n
Ti1 O22 Bi1 134.7(4) . . y
C27 O23 Bi1 100.7(8) . . n
C31 O31 Ti4 138.7(10) . . n
C37 O32 Ti4 135.0(9) . . n
C37 O32 Bi1 88.5(8) . . n
Ti4 O32 Bi1 132.0(4) . . y
C37 O33 Bi1 100.2(7) . . n
C41 O41 Ti3 138.8(9) . . n
C47 O42 Ti3 132.0(9) . . n
C47 O43 Ti4 140.6(9) . . n
C51 O51 Ti3 123.9(8) . . n
C57 O52 Ti3 128.1(8) . . n
C57 O52 Bi1 137.7(8) . . n
Ti3 O52 Bi1 93.3(3) . . y
C57 O53 Ti1 149.1(9) . . n
C61 O61 Ti1 129.7(10) . . n
C67 O62 Ti1 133.6(10) . . n
C67 O63 Ti2 129.6(9) . . n
O11 C11 C16 124.0(13) . . n
O11 C11 C12 117.7(16) . . n
C16 C11 C12 118.2(16) . . n
C13 C12 C11 120(2) . . n
C14 C13 C12 121(2) . . n
C13 C14 C15 120.8(19) . . n
C14 C15 C16 121.5(18) . . n
C11 C16 C15 118.2(14) . . n
C11 C16 C17 122.2(14) . . n
C15 C16 C17 119.5(15) . . n
O13 C17 O12 120.6(13) . . n
O13 C17 C16 121.6(14) . . n
O12 C17 C16 117.7(14) . . n
O21 C21 C26 124.6(14) . . n
O21 C21 C22 117.3(15) . . n
C26 C21 C22 118.1(15) . . n
C23 C22 C21 118.6(17) . . n
C24 C23 C22 123.1(17) . . n
C25 C24 C23 118.8(19) . . n
C24 C25 C26 119.9(17) . . n
C21 C26 C25 121.5(14) . . n
C21 C26 C27 120.0(14) . . n
C25 C26 C27 118.6(14) . . n
O23 C27 O22 116.9(13) . . n
O23 C27 C26 120.7(14) . . n
O22 C27 C26 122.4(14) . . n
O23 C27 Bi1 52.9(7) . . n
O22 C27 Bi1 64.7(7) . . n
C26 C27 Bi1 169.4(11) . . n
C32 C31 O31 117.9(17) . . n
C32 C31 C36 121.6(16) . . n
O31 C31 C36 120.4(13) . . n
C31 C32 C33 120.9(19) . . n
C32 C33 C34 120.2(16) . . n
C35 C34 C33 117.3(18) . . n
C36 C35 C34 122.9(17) . . n
C35 C36 C31 117.0(14) . . n
C35 C36 C37 119.5(14) . . n
C31 C36 C37 123.5(13) . . n
O33 C37 O32 117.4(11) . . n
O33 C37 C36 123.6(13) . . n
O32 C37 C36 119.0(13) . . n
O33 C37 Bi1 53.7(6) . . n
O32 C37 Bi1 64.2(6) . . n
C36 C37 Bi1 173.3(10) . . n
O41 C41 C46 122.6(13) . . n
O41 C41 C42 116.5(13) . . n
C46 C41 C42 121.0(13) . . n
C43 C42 C41 118.2(16) . . n
C42 C43 C44 122.8(17) . . n
C43 C44 C45 120.2(17) . . n
C44 C45 C46 119.0(17) . . n
C41 C46 C45 118.7(14) . . n
C41 C46 C47 123.5(13) . . n
C45 C46 C47 117.8(15) . . n
O43 C47 O42 122.4(13) . . n
O43 C47 C46 117.2(13) . . n
O42 C47 C46 120.3(14) . . n
O51 C51 C56 122.4(12) . . n
O51 C51 C52 118.3(12) . . n
C56 C51 C52 119.3(13) . . n
C53 C52 C51 120.9(14) . . n
C52 C53 C54 120.2(14) . . n
C55 C54 C53 118.8(14) . . n
C54 C55 C56 122.5(14) . . n
C51 C56 C55 117.9(13) . . n
C51 C56 C57 122.8(12) . . n
C55 C56 C57 119.3(12) . . n
O53 C57 O52 121.0(12) . . n
O53 C57 C56 120.3(12) . . n
O52 C57 C56 118.6(12) . . n
O61 C61 C66 123.5(15) . . n
O61 C61 C62 114.3(17) . . n
C66 C61 C62 122.1(18) . . n
C63 C62 C61 117.1(19) . . n
C62 C63 C64 121(2) . . n
C65 C64 C63 121.6(19) . . n
C64 C65 C66 120(2) . . n
C61 C66 C65 118.0(17) . . n
C61 C66 C67 122.6(16) . . n
C65 C66 C67 119.4(16) . . n
O62 C67 O63 121.5(14) . . n
O62 C67 C66 118.9(15) . . n
O63 C67 C66 119.6(15) . . n
C71 O71 Ti3 129.4(8) . . n
C71 O71 Bi1 122.2(8) . . n
Ti3 O71 Bi1 108.3(3) . . y
O71 C71 C73 111.4(9) . . n
O71 C71 C72 109.9(9) . . n
C73 C71 C72 115.5(11) . . n
C81 O81 Ti3 157.8(10) . . n
C83 C81 C82 119.5(12) . . n
C83 C81 O81 113.2(9) . . n
C82 C81 O81 112.7(9) . . n
C91 O91 Ti1 154.5(8) . . n
C93 C91 O91 114.0(10) . . n
C93 C91 C92 121.3(12) . . n
O91 C91 C92 114.1(9) . . n
C101 O101 Ti2 128.7(8) . . n
C101 O101 Ti4 120.1(8) . . n
Ti2 O101 Ti4 104.1(4) . . y
C103 C101 O101 111.7(9) . . n
C103 C101 C102 117.4(11) . . n
O101 C101 C102 111.1(8) . . n
C111 O111 Ti4 128.0(9) . . n
C111 O111 Ti2 127.0(9) . . n
Ti4 O111 Ti2 104.6(4) . . y
C113 C111 C112 117.1(11) . . n
C113 C111 O111 111.5(9) . . n
C112 C111 O111 111.7(9) . . n
C121 O121 Ti4 145.2(9) . . n
O121 C121 C122 110.9(10) . . n
O121 C121 C123 110.5(9) . . n
C122 C121 C123 116.3(12) . . n
C131 O131 Ti2 158.1(13) . . n
C132 C131 C133 121.1(14) . . n
C132 C131 O131 113.8(11) . . n
C133 C131 O131 114.1(11) . . n
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
Bi1 O23 2.276(9) . y
Bi1 O33 2.316(9) . y
Bi1 O71 2.326(9) . y
Bi1 O13 2.401(9) . y
Bi1 O22 2.534(9) . y
Bi1 O32 2.545(9) . y
Bi1 O52 2.692(9) . y
Bi1 O12 2.715(9) . y
Bi1 C27 2.803(14) . y
Bi1 C37 2.827(13) . y
Bi1 Ti3 3.510(3) . y
Ti1 O91 1.738(9) . y
Ti1 O21 1.893(10) . y
Ti1 O61 1.896(11) . y
Ti1 O53 2.029(9) . y
Ti1 O62 2.044(10) . y
Ti1 O22 2.116(10) . y
Ti2 O131 1.747(9) . y
Ti2 O11 1.873(10) . y
Ti2 O63 1.989(10) . y
Ti2 O101 2.015(9) . y
Ti2 O111 2.028(9) . y
Ti2 O12 2.072(10) . y
Ti2 Ti4 3.187(4) . y
Ti3 O81 1.743(9) . y
Ti3 O41 1.864(9) . y
Ti3 O51 1.880(9) . y
Ti3 O71 1.998(9) . y
Ti3 O52 2.102(9) . y
Ti3 O42 2.148(10) . y
Ti4 O121 1.759(8) . y
Ti4 O31 1.889(11) . y
Ti4 O111 2.000(10) . y
Ti4 O43 2.012(11) . y
Ti4 O101 2.027(9) . y
Ti4 O32 2.093(10) . y
O11 C11 1.338(17) . n
O12 C17 1.287(16) . n
O13 C17 1.204(16) . n
O21 C21 1.330(16) . n
O22 C27 1.275(16) . n
O23 C27 1.266(16) . n
O31 C31 1.375(18) . n
O32 C37 1.296(15) . n
O33 C37 1.261(15) . n
O41 C41 1.321(15) . n
O42 C47 1.263(16) . n
O43 C47 1.261(16) . n
O51 C51 1.370(15) . n
O52 C57 1.294(15) . n
O53 C57 1.255(14) . n
O61 C61 1.328(19) . n
O62 C67 1.252(17) . n
O63 C67 1.276(17) . n
C11 C16 1.39(2) . n
C11 C12 1.44(2) . n
C12 C13 1.37(3) . n
C13 C14 1.33(3) . n
C14 C15 1.37(2) . n
C15 C16 1.40(2) . n
C16 C17 1.464(19) . n
C21 C26 1.38(2) . n
C21 C22 1.41(2) . n
C22 C23 1.37(2) . n
C23 C24 1.37(3) . n
C24 C25 1.36(2) . n
C25 C26 1.39(2) . n
C26 C27 1.437(19) . n
C31 C32 1.33(2) . n
C31 C36 1.40(2) . n
C32 C33 1.37(2) . n
C33 C34 1.41(3) . n
C34 C35 1.38(2) . n
C35 C36 1.376(19) . n
C36 C37 1.451(18) . n
C41 C46 1.373(19) . n
C41 C42 1.413(19) . n
C42 C43 1.34(2) . n
C43 C44 1.35(2) . n
C44 C45 1.39(2) . n
C45 C46 1.410(19) . n
C46 C47 1.481(19) . n
C51 C56 1.378(18) . n
C51 C52 1.418(19) . n
C52 C53 1.354(19) . n
C53 C54 1.39(2) . n
C54 C55 1.360(19) . n
C55 C56 1.406(18) . n
C56 C57 1.460(18) . n
C61 C66 1.36(2) . n
C61 C62 1.42(2) . n
C62 C63 1.35(2) . n
C63 C64 1.36(3) . n
C64 C65 1.35(2) . n
C65 C66 1.40(2) . n
C66 C67 1.46(2) . n
O71 C71 1.444(10) . n
C71 C73 1.457(10) . n
C71 C72 1.467(10) . n
O81 C81 1.435(11) . n
C81 C83 1.434(10) . n
C81 C82 1.434(10) . n
O91 C91 1.424(11) . n
C91 C93 1.423(11) . n
C91 C92 1.424(10) . n
O101 C101 1.448(10) . n
C101 C103 1.441(10) . n
C101 C102 1.448(10) . n
O111 C111 1.448(10) . n
C111 C113 1.447(10) . n
C111 C112 1.448(10) . n
O121 C121 1.449(11) . n
C121 C122 1.449(11) . n
C121 C123 1.450(11) . n
O131 C131 1.432(11) . n
C131 C132 1.422(11) . n
C131 C133 1.424(11) . n
