#------------------------------------------------------------------------------
#$Date: 2022-02-02 01:11:01 +0200 (Wed, 02 Feb 2022) $
#$Revision: 272400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566242.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_1566242
loop_
_publ_author_name
'Zhang, Lei'
'Ding, Qing-Rong'
'Yu, Yinghua'
'Cao, Changsheng'
'Zhang, Jian'
_publ_section_title
;
 Stepwise Assembly and Reversible Structure Transformation of Ligated
 Titanium Coated Bismuth-Oxo Cores: Shell Morphology Engineering for
 Enhanced Chemical Fixation of CO2
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06847D
_journal_year                    2022
_chemical_formula_moiety         'C312 H276 Bi38 O164 Ti18'
_chemical_formula_sum            'C312 H276 Bi38 O164 Ti18'
_chemical_formula_weight         15452.75
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   39.6442(16)
_cell_length_b                   39.6442(16)
_cell_length_c                   23.6456(15)
_cell_measurement_reflns_used    12584
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      60.0000
_cell_measurement_theta_min      3.3800
_cell_volume                     32184(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    108.00 142.00   0.40    6.00    --   72.31 111.00 145.00   85
  2  ω      2.00 106.00   0.40    6.00    --   72.31-101.00-104.00  260
  3  ω    -30.00  -4.80   0.40    1.40    --   -1.41 -89.00  26.00   63
  4  ω    -12.00  15.20   0.40    1.40    --   -1.41  89.00 141.00   68
  5  ω     -3.00  21.80   0.40    1.40    --   -1.41 -89.00  26.00   62
  6  ω     80.00 138.00   0.40    6.00    --   72.31 126.00 -27.00  145
  7  ω     58.00 142.00   0.40    6.00    --   72.31  57.00  60.00  210
  8  ω   -142.00-116.80   0.40    6.00    --  -75.13 -99.00   0.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0226975000
_diffrn_orient_matrix_UB_12      -0.0038459000
_diffrn_orient_matrix_UB_13      -0.0385531000
_diffrn_orient_matrix_UB_21      -0.0294366000
_diffrn_orient_matrix_UB_22      -0.0353578000
_diffrn_orient_matrix_UB_23      -0.0138634000
_diffrn_orient_matrix_UB_31      -0.0118159000
_diffrn_orient_matrix_UB_32      0.0161191000
_diffrn_orient_matrix_UB_33      -0.0392239000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33261
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        52.926
_diffrn_reflns_theta_max         52.926
_diffrn_reflns_theta_min         3.378
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    23.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull reddish orange'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_description       cube
_exptl_crystal_F_000             21030
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.816
_refine_diff_density_min         -2.997
_refine_diff_density_rms         0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         12486
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.1020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3013
_refine_ls_wR_factor_ref         0.3285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8358
_reflns_number_total             12486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06847d2.cif
_cod_data_source_block           PTC-285
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1566242
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         CHOTiBi
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.207
_shelx_estimated_absorpt_t_min   0.207
_diffrn_oxdiff_digest_frames
;
01922ad18274439948300934fba3601e2200956c52a
;
_diffrn_oxdiff_digest_hkl
;
016c986132690bc413f464a558355f0ad76125
;
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C106-C8AA
 1.5 with sigma of 0.02
 C8AA-C7AA
 1.5 with sigma of 0.02
 C6AA-C59
 1.5 with sigma of 0.02
 C90-C59
 1.5 with sigma of 0.02
 C51-C67
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O012) = Uanis(C36) = Uanis(C51) = Uanis(C32) = Uanis(C53) = Uanis(C0AA) =
Uanis(C28)
Uanis(O011) = Uanis(C95) = Uanis(C67) = Uanis(C3AA) = Uanis(C137) = Uanis(C156)
= Uanis(C88)
Uanis(C01B) = Uanis(C80) = Uanis(C48) = Uanis(C5AA) = Uanis(C54) = Uanis(C76)
Uanis(C9) = Uanis(C01B)
Uanis(C01E) = Uanis(C01D) = Uanis(C34) = Uanis(C57) = Uanis(C018) = Uanis(C56)
Uanis(C69) = Uanis(C9AA) = Uanis(C58) = Uanis(C1AA) = Uanis(C2AA) = Uanis(C77)
= Uanis(C102)
Uanis(C00Z) = Uanis(C014) = Uanis(C49) = Uanis(C84) = Uanis(C74) = Uanis(C86) =
Uanis(C30)
Uanis(C6AA) = Uanis(C59) = Uanis(C90)
Uanis(C7AA) = Uanis(C8AA) = Uanis(C106)
4.a Riding coordinates:
 C106(H10A,H10B,H10C)
4.b Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B), C019(H01C,H01D), C01F(H01E,H01F), C12(H12A,H12B), C39(H39A,
 H39B), C42(H42A,H42B), C8AA(H8AA,H8AB), C59(H59A,H59B)
4.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C84(H84), C74(H74), C86(H86), C018(H018), C57(H57), C34(H34),
 C01D(H01G), C137(H137), C3AA(H3AA), C88(H88), C156(H156), C32(H32), C53(H53),
 C0AA(H0AA), C28(H28), C102(H102), C1AA(H1AA), C2AA(H2AA), C77(H77), C80(H80),
 C48(H48), C5AA(H5AA), C54(H54)
4.d Fitted hexagon refined as free rotating group:
 C30(C014,C49,C84,C74,C86), C56(C018,C57,C34,C01D,C01E), C137(C3AA,C95,C67,C88,
 C156), C36(C51,C32,C53,C0AA,C28), C102(C9AA,C58,C1AA,C2AA,C77), C76(C01B,C80,
 C48,C5AA,C54)
4.e Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.444
_oxdiff_exptl_absorpt_empirical_full_min 0.558
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi01 Bi 0.61022(2) 0.33337(2) 0.89837(3) 0.0702(3) Uani 1 1 d . . . . .
Bi02 Bi 0.49694(2) 0.23578(3) 0.76303(4) 0.0767(3) Uani 1 1 d . . . . .
Bi03 Bi 0.53965(2) 0.17188(2) 0.76307(4) 0.0774(3) Uani 1 1 d . . . . .
Bi04 Bi 0.55775(2) 0.33688(3) 0.77025(4) 0.0771(3) Uani 1 1 d . . . . .
Bi05 Bi 0.55946(2) 0.29237(3) 0.63232(4) 0.0800(3) Uani 1 1 d . . . . .
Bi06 Bi 0.59884(3) 0.22124(3) 0.64318(4) 0.0831(3) Uani 1 1 d . . . . .
Bi07 Bi 0.666667 0.333333 1.02516(7) 0.0957(5) Uani 1 3 d S T P . .
Ti08 Ti 0.49942(13) 0.18643(12) 0.62015(19) 0.0914(12) Uani 1 1 d . . . . .
Ti09 Ti 0.46489(14) 0.09531(14) 0.6097(3) 0.1190(17) Uani 1 1 d . . . . .
Ti0A Ti 0.43261(16) 0.2967(2) 0.7496(3) 0.137(2) Uani 1 1 d . . . . .
O00C O 0.6097(3) 0.3385(3) 0.8005(6) 0.066(3) Uani 1 1 d . . . . .
O00D O 0.5453(4) 0.2829(4) 0.7189(6) 0.082(4) Uani 1 1 d . . . . .
O00E O 0.666667 0.333333 0.9345(10) 0.067(5) Uani 1 3 d S T P . .
O00F O 0.5226(3) 0.2837(4) 0.8195(6) 0.077(4) Uani 1 1 d . . . . .
O00G O 0.6000(4) 0.2751(4) 0.6528(6) 0.080(4) Uani 1 1 d . . . . .
O00H O 0.5379(3) 0.2227(4) 0.7968(6) 0.079(4) Uani 1 1 d . . . . .
O00I O 0.5298(4) 0.1965(4) 0.6783(7) 0.097(5) Uani 1 1 d . . . . .
O00J O 0.5394(6) 0.2234(5) 0.5757(7) 0.124(6) Uani 1 1 d . . . . .
O00K O 0.5037(4) 0.1074(4) 0.6701(7) 0.096(4) Uani 1 1 d . . . . .
O00L O 0.5958(4) 0.2152(4) 0.7329(6) 0.075(3) Uani 1 1 d . . . . .
O00N O 0.5653(5) 0.1406(4) 0.6905(7) 0.096(5) Uani 1 1 d . . . . .
O00O O 0.5327(7) 0.3379(5) 0.6531(8) 0.119(6) Uani 1 1 d . . . . .
O00P O 0.4372(6) 0.2527(7) 0.7776(9) 0.130(7) Uani 1 1 d . . . . .
O00Q O 0.4756(5) 0.2135(5) 0.6475(7) 0.113(5) Uani 1 1 d . . . . .
O00S O 0.4670(6) 0.3234(6) 0.8167(9) 0.129(7) Uani 1 1 d . . . . .
O00T O 0.4875(7) 0.0686(6) 0.5737(10) 0.146(8) Uani 1 1 d . . . . .
O00V O 0.4858(5) 0.3141(5) 0.7131(8) 0.111(5) Uani 1 1 d . . . . .
O00W O 0.4610(6) 0.1791(6) 0.5452(9) 0.128(6) Uani 1 1 d . . . . .
O00Y O 0.4537(4) 0.1359(4) 0.6388(7) 0.104(5) Uani 1 1 d . . . . .
C00Z C 0.4971(12) 0.3208(12) 0.6582(18) 0.143(5) Uani 1 1 d . . . . .
O010 O 0.5045(4) 0.1454(5) 0.5780(7) 0.108(5) Uani 1 1 d . . . . .
O011 O 0.4312(7) 0.0858(7) 0.5485(12) 0.182(6) Uani 1 1 d . . . . .
O012 O 0.4291(6) 0.0547(6) 0.6486(11) 0.162(5) Uani 1 1 d . . . . .
C013 C 0.5394(9) 0.2244(8) 0.5136(12) 0.156(15) Uani 1 1 d . . . . .
H01A H 0.566317 0.235426 0.499358 0.187 Uiso 1 1 calc R . . . .
H01B H 0.529151 0.241346 0.500597 0.187 Uiso 1 1 calc R . . . .
O015 O 0.6574(5) 0.2646(6) 0.6633(9) 0.134(7) Uani 1 1 d . . . . .
O017 O 0.3897(6) 0.2769(8) 0.7903(11) 0.161(9) Uani 1 1 d . . . . .
C019 C 0.4207(9) 0.1604(9) 0.5524(16) 0.134(11) Uani 1 1 d . . . . .
H01C H 0.408850 0.132882 0.540440 0.161 Uiso 1 1 calc R . . . .
H01D H 0.409723 0.173120 0.528453 0.161 Uiso 1 1 calc R . . . .
O01A O 0.4141(5) 0.2794(6) 0.6785(10) 0.136(7) Uani 1 1 d . . . . .
C01F C 0.4352(10) 0.2044(11) 0.6401(16) 0.166(15) Uani 1 1 d . . . . .
H01E H 0.434327 0.223945 0.614944 0.199 Uiso 1 1 calc R . . . .
H01F H 0.423927 0.205128 0.677080 0.199 Uiso 1 1 calc R . . . .
C9 C 0.5405(11) 0.1139(9) 0.6635(16) 0.138(4) Uani 1 1 d . . . . .
C12 C 0.4174(6) 0.1342(7) 0.6517(11) 0.097(7) Uani 1 1 d . . . . .
H12A H 0.417469 0.141383 0.691798 0.116 Uiso 1 1 calc R . . . .
H12B H 0.395750 0.107192 0.646332 0.116 Uiso 1 1 calc R . . . .
O0AA O 0.4337(7) 0.3417(9) 0.7400(11) 0.176(10) Uani 1 1 d . . . . .
C30 C 0.4281(7) 0.2903(7) 0.6291(8) 0.143(5) Uani 1 1 d . . . . .
C014 C 0.4682(6) 0.3114(7) 0.6206(8) 0.143(5) Uani 1 1 d G . . . .
C49 C 0.4831(5) 0.3191(6) 0.5660(10) 0.143(5) Uani 1 1 d G . . . .
H49 H 0.510512 0.333534 0.560187 0.171 Uiso 1 1 calc R . . . .
C84 C 0.4581(6) 0.3058(6) 0.5198(8) 0.143(5) Uani 1 1 d G . . . .
H84 H 0.468307 0.311090 0.482515 0.171 Uiso 1 1 calc R . . . .
C74 C 0.4180(6) 0.2847(6) 0.5283(8) 0.143(5) Uani 1 1 d G . . . .
H74 H 0.400896 0.275576 0.496785 0.171 Uiso 1 1 calc R . . . .
C86 C 0.4031(5) 0.2769(6) 0.5829(10) 0.143(5) Uani 1 1 d G . . . .
H86 H 0.375689 0.262505 0.588725 0.171 Uiso 1 1 calc R . . . .
C38 C 0.4716(6) 0.3524(9) 0.8447(16) 0.109(10) Uani 1 1 d . . . . .
C56 C 0.4406(6) 0.3729(5) 0.7708(9) 0.134(5) Uani 1 1 d . . . . .
C018 C 0.4308(6) 0.3997(7) 0.7499(7) 0.134(5) Uani 1 1 d G . . . .
H018 H 0.418923 0.395839 0.713805 0.161 Uiso 1 1 calc R . . . .
C57 C 0.4383(6) 0.4321(6) 0.7820(9) 0.134(5) Uani 1 1 d G . . . .
H57 H 0.431646 0.450446 0.767741 0.161 Uiso 1 1 calc R . . . .
C34 C 0.4557(6) 0.4378(5) 0.8348(8) 0.134(5) Uani 1 1 d G . . . .
H34 H 0.460859 0.459983 0.856746 0.161 Uiso 1 1 calc R . . . .
C01D C 0.4655(6) 0.4110(7) 0.8557(7) 0.134(5) Uani 1 1 d G . . . .
H01G H 0.477348 0.414913 0.891816 0.161 Uiso 1 1 calc R . . . .
C01E C 0.4579(6) 0.3786(6) 0.8236(9) 0.134(5) Uani 1 1 d G . . . .
C137 C 0.3942(7) 0.0094(7) 0.4460(8) 0.182(6) Uani 1 1 d . . . . .
H137 H 0.400993 0.005832 0.408854 0.219 Uiso 1 1 calc R . . . .
C3AA C 0.4160(6) 0.0450(6) 0.4732(11) 0.182(6) Uani 1 1 d G . . . .
H3AA H 0.437720 0.065726 0.454691 0.219 Uiso 1 1 calc R . . . .
C95 C 0.4060(7) 0.0502(5) 0.5276(11) 0.182(6) Uani 1 1 d G . . . .
C67 C 0.3742(8) 0.0198(8) 0.5547(9) 0.182(6) Uani 1 1 d DG . . . .
C88 C 0.3524(6) -0.0158(6) 0.5275(10) 0.182(6) Uani 1 1 d G . . . .
H88 H 0.330670 -0.036534 0.545997 0.219 Uiso 1 1 calc R . . . .
C156 C 0.3624(7) -0.0210(5) 0.4731(11) 0.182(6) Uani 1 1 d G . . . .
H156 H 0.347467 -0.045300 0.454507 0.219 Uiso 1 1 calc R . . . .
O149 O 0.4900(5) 0.3612(5) 0.8910(9) 0.108(6) Uani 1 1 d . . . . .
C36 C 0.3917(4) 0.0426(7) 0.6581(10) 0.162(5) Uani 1 1 d . . . . .
C51 C 0.3646(6) 0.0259(7) 0.6147(8) 0.162(5) Uani 1 1 d DG . . . .
C32 C 0.3255(5) 0.0130(6) 0.6249(9) 0.162(5) Uani 1 1 d G . . . .
H32 H 0.306978 0.001542 0.595260 0.194 Uiso 1 1 calc R . . . .
C53 C 0.3134(4) 0.0167(6) 0.6786(10) 0.162(5) Uani 1 1 d G . . . .
H53 H 0.286669 0.007917 0.685569 0.194 Uiso 1 1 calc R . . . .
C0AA C 0.3405(6) 0.0335(7) 0.7220(8) 0.162(5) Uani 1 1 d G . . . .
H0AA H 0.332220 0.036040 0.758635 0.194 Uiso 1 1 calc R . . . .
C28 C 0.3796(5) 0.0464(6) 0.7117(9) 0.162(5) Uani 1 1 d G . . . .
H28 H 0.398080 0.057787 0.741392 0.194 Uiso 1 1 calc R . . . .
C6AA C 0.4111(8) 0.1623(14) 0.6130(18) 0.171(9) Uani 1 1 d D . . . .
C7AA C 0.5137(16) 0.1829(15) 0.4903(18) 0.194(10) Uani 1 1 d D U . . .
C39 C 0.5200(9) 0.1549(9) 0.5206(14) 0.129(9) Uani 1 1 d . U . . .
H39A H 0.548386 0.164843 0.522354 0.155 Uiso 1 1 calc R . . . .
H39B H 0.508250 0.130428 0.498372 0.155 Uiso 1 1 calc R . . . .
C42 C 0.4715(10) 0.1733(10) 0.4864(12) 0.144(12) Uani 1 1 d . . . . .
H42A H 0.468894 0.190893 0.459372 0.172 Uiso 1 1 calc R . . . .
H42B H 0.454557 0.146055 0.473980 0.172 Uiso 1 1 calc R . . . .
C8AA C 0.5220(12) 0.1859(13) 0.4280(17) 0.194(10) Uani 1 1 d D . . . .
H8AA H 0.499250 0.165814 0.406846 0.233 Uiso 1 1 calc R . . . .
H8AB H 0.528639 0.211961 0.413516 0.233 Uiso 1 1 calc R . . . .
C59 C 0.3690(8) 0.1510(11) 0.6226(14) 0.171(9) Uani 1 1 d D . . . .
H59A H 0.353940 0.122169 0.623084 0.205 Uiso 1 1 calc R . . . .
H59B H 0.367560 0.159646 0.661353 0.205 Uiso 1 1 calc R . . . .
C90 C 0.3474(9) 0.1636(11) 0.5861(15) 0.171(9) Uani 1 1 d D . . . .
H90A H 0.362545 0.175570 0.551784 0.256 Uiso 1 1 calc GR . . . .
H90B H 0.343004 0.182588 0.606403 0.256 Uiso 1 1 calc GR . . . .
H90C H 0.322319 0.140986 0.575877 0.256 Uiso 1 1 calc GR . . . .
O42 O 0.4469(5) 0.2203(5) 0.8447(8) 0.120(6) Uani 1 1 d . . . . .
C69 C 0.4268(10) 0.2336(16) 0.826(2) 0.179(8) Uani 1 1 d . . . . .
C102 C 0.3797(6) 0.2068(7) 0.8974(12) 0.179(8) Uani 1 1 d . . . . .
H102 H 0.392321 0.193189 0.910007 0.215 Uiso 1 1 calc R . . . .
C9AA C 0.3936(5) 0.2310(8) 0.8504(11) 0.179(8) Uani 1 1 d G . . . .
C58 C 0.3751(7) 0.2509(7) 0.8320(10) 0.179(8) Uani 1 1 d G . . . .
C1AA C 0.3427(6) 0.2467(7) 0.8607(12) 0.179(8) Uani 1 1 d G . . . .
H1AA H 0.330000 0.260321 0.848147 0.215 Uiso 1 1 calc R . . . .
C2AA C 0.3287(5) 0.2225(8) 0.9078(11) 0.179(8) Uani 1 1 d G . . . .
H2AA H 0.306469 0.219663 0.927389 0.215 Uiso 1 1 calc R . . . .
C77 C 0.3472(6) 0.2026(7) 0.9261(9) 0.179(8) Uani 1 1 d G . . . .
H77 H 0.337629 0.186096 0.958320 0.215 Uiso 1 1 calc R . . . .
C76 C 0.5207(5) 0.0701(6) 0.5833(10) 0.138(4) Uani 1 1 d . . . . .
C01B C 0.5465(6) 0.0919(5) 0.6262(9) 0.138(4) Uani 1 1 d G . . . .
C80 C 0.5803(6) 0.0902(5) 0.6347(8) 0.138(4) Uani 1 1 d G . . . .
H80 H 0.597844 0.105079 0.663948 0.165 Uiso 1 1 calc R . . . .
C48 C 0.5883(5) 0.0666(6) 0.6004(9) 0.138(4) Uani 1 1 d G . . . .
H48 H 0.611432 0.065424 0.606162 0.165 Uiso 1 1 calc R . . . .
C5AA C 0.5626(6) 0.0448(5) 0.5575(8) 0.138(4) Uani 1 1 d G . . . .
H5AA H 0.568124 0.028675 0.534061 0.165 Uiso 1 1 calc R . . . .
C54 C 0.5288(6) 0.0465(5) 0.5490(8) 0.138(4) Uani 1 1 d G . . . .
H54 H 0.511228 0.031581 0.519744 0.165 Uiso 1 1 calc R . . . .
C106 C 0.5560(12) 0.1795(13) 0.4232(18) 0.194(10) Uani 1 1 d D . . . .
H10A H 0.572791 0.195472 0.392224 0.291 Uiso 1 1 d R . . . .
H10B H 0.570681 0.187002 0.458694 0.291 Uiso 1 1 d R . . . .
H10C H 0.546791 0.151942 0.415364 0.291 Uiso 1 1 d R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
Bi Bi -4.1750 7.4800 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3610 1.4660 '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
Bi06 Bi01 Bi03 58.99(2) 17_556 17_556 ?
O00C Bi01 Bi03 136.4(3) 17_556 17_556 ?
O00C Bi01 Bi03 90.5(3) . 17_556 ?
O00C Bi01 Bi03 96.3(3) 18_546 17_556 ?
O00C Bi01 Bi06 146.6(3) . 17_556 ?
O00C Bi01 Bi06 140.6(3) 17_556 17_556 ?
O00C Bi01 Bi06 93.3(3) 18_546 17_556 ?
O00C Bi01 O00C 70.5(4) . 17_556 ?
O00C Bi01 O00C 75.8(4) 18_546 . ?
O00C Bi01 O00C 115.2(6) 18_546 17_556 ?
O00C Bi01 O00E 75.5(4) 18_546 . ?
O00C Bi01 O00E 113.8(6) . . ?
O00C Bi01 O00G 117.0(5) 18_546 17_556 ?
O00C Bi01 O00G 104.3(4) 17_556 17_556 ?
O00C Bi01 O00G 166.9(4) . 17_556 ?
O00C Bi01 O00H 71.4(4) . 17_556 ?
O00C Bi01 O00H 100.1(4) 17_556 17_556 ?
O00C Bi01 O00H 119.1(4) 18_546 17_556 ?
O00C Bi01 O00L 111.8(5) . 17_556 ?
O00C Bi01 O00L 77.4(4) 18_546 17_556 ?
O00E Bi01 Bi03 150.7(4) . 17_556 ?
O00E Bi01 Bi06 93.0(5) . 17_556 ?
O00E Bi01 O00C 70.4(4) . 17_556 ?
O00E Bi01 O00G 74.2(6) . 17_556 ?
O00E Bi01 O00H 165.3(4) . 17_556 ?
O00G Bi01 Bi03 85.4(3) 17_556 17_556 ?
O00G Bi01 Bi06 36.3(3) 17_556 17_556 ?
O00H Bi01 Bi03 36.4(3) 17_556 17_556 ?
O00H Bi01 Bi06 87.7(3) 17_556 17_556 ?
O00H Bi01 O00G 98.3(4) 17_556 17_556 ?
O00L Bi01 Bi03 33.4(3) 17_556 17_556 ?
O00L Bi01 Bi06 35.0(3) 17_556 17_556 ?
O00L Bi01 O00C 167.0(4) 17_556 17_556 ?
O00L Bi01 O00E 117.9(5) 17_556 . ?
O00L Bi01 O00G 70.5(4) 17_556 17_556 ?
O00L Bi01 O00H 69.6(4) 17_556 17_556 ?
Bi04 Bi02 Bi03 119.82(3) . . ?
O00D Bi02 Bi03 94.7(3) . . ?
O00D Bi02 Bi04 39.5(4) . . ?
O00D Bi02 O149 139.9(5) . 18_546 ?
O00D Bi02 O42 143.2(5) . . ?
O00F Bi02 Bi03 115.9(3) . . ?
O00F Bi02 Bi04 36.4(4) . . ?
O00F Bi02 O00D 73.0(5) . . ?
O00F Bi02 O149 134.4(6) . 18_546 ?
O00F Bi02 O42 73.3(5) . . ?
O00H Bi02 Bi03 31.8(4) . . ?
O00H Bi02 Bi04 95.1(3) . . ?
O00H Bi02 O00D 86.3(5) . . ?
O00H Bi02 O00F 84.2(5) . . ?
O00H Bi02 O149 71.6(5) . 18_546 ?
O00H Bi02 O42 104.6(7) . . ?
O149 Bi02 Bi03 49.8(3) 18_546 . ?
O149 Bi02 Bi04 166.0(4) 18_546 . ?
O42 Bi02 Bi03 113.2(5) . . ?
O42 Bi02 Bi04 103.9(4) . . ?
O42 Bi02 O149 76.1(6) . 18_546 ?
Bi01 Bi03 Bi02 64.69(2) 18_546 . ?
Bi04 Bi03 Bi01 60.85(2) 18_546 18_546 ?
Bi04 Bi03 Bi02 66.74(2) 18_546 . ?
Bi06 Bi03 Bi01 59.17(2) . 18_546 ?
Bi06 Bi03 Bi02 91.43(3) . . ?
Bi06 Bi03 Bi04 119.85(3) . 18_546 ?
O00F Bi03 Bi01 68.5(3) 18_546 18_546 ?
O00F Bi03 Bi02 100.2(3) 18_546 . ?
O00F Bi03 Bi04 34.2(3) 18_546 18_546 ?
O00F Bi03 Bi06 114.1(3) 18_546 . ?
O00F Bi03 O00I 143.7(5) 18_546 . ?
O00F Bi03 O00N 115.0(5) 18_546 . ?
O00H Bi03 Bi01 46.0(3) . 18_546 ?
O00H Bi03 Bi02 30.0(3) . . ?
O00H Bi03 Bi04 40.1(4) . 18_546 ?
O00H Bi03 Bi06 95.6(4) . . ?
O00H Bi03 O00F 71.3(5) . 18_546 ?
O00H Bi03 O00I 80.8(5) . . ?
O00H Bi03 O00N 150.9(5) . . ?
O00I Bi03 Bi01 75.4(3) . 18_546 ?
O00I Bi03 Bi02 58.9(4) . . ?
O00I Bi03 Bi04 120.7(3) . 18_546 ?
O00I Bi03 Bi06 45.2(4) . . ?
O00I Bi03 O00N 79.7(5) . . ?
O00L Bi03 Bi01 37.5(3) . 18_546 ?
O00L Bi03 Bi02 95.7(3) . . ?
O00L Bi03 Bi04 91.5(4) . 18_546 ?
O00L Bi03 Bi06 33.1(4) . . ?
O00L Bi03 O00F 81.1(5) . 18_546 ?
O00L Bi03 O00H 83.3(5) . . ?
O00L Bi03 O00I 72.8(5) . . ?
O00L Bi03 O00N 70.4(5) . . ?
O00N Bi03 Bi01 107.7(3) . 18_546 ?
O00N Bi03 Bi02 138.6(4) . . ?
O00N Bi03 Bi04 148.3(4) . 18_546 ?
O00N Bi03 Bi06 55.4(4) . . ?
Bi02 Bi04 Bi03 69.30(3) . 17_556 ?
O00C Bi04 Bi02 98.7(3) . . ?
O00C Bi04 Bi03 93.8(4) . 17_556 ?
O00C Bi04 O00D 87.8(4) . . ?
O00C Bi04 O00F 89.5(4) . . ?
O00C Bi04 O00H 79.1(4) . 17_556 ?
O00C Bi04 O00L 72.6(4) . 3_665 ?
O00D Bi04 Bi02 36.9(4) . . ?
O00D Bi04 Bi03 105.1(4) . 17_556 ?
O00D Bi04 O00H 135.8(5) . 17_556 ?
O00D Bi04 O00L 114.5(5) . 3_665 ?
O00F Bi04 Bi02 35.1(4) . . ?
O00F Bi04 Bi03 35.9(4) . 17_556 ?
O00F Bi04 O00D 69.3(5) . . ?
O00F Bi04 O00H 68.6(5) . 17_556 ?
O00F Bi04 O00L 161.2(4) . 3_665 ?
O00H Bi04 Bi02 103.6(3) 17_556 . ?
O00H Bi04 Bi03 35.6(3) 17_556 17_556 ?
O00H Bi04 O00L 101.5(4) 17_556 3_665 ?
O00L Bi04 Bi02 151.3(3) 3_665 . ?
O00L Bi04 Bi03 137.1(3) 3_665 17_556 ?
O00D Bi05 O00O 76.7(5) . . ?
O00G Bi05 O00D 84.1(5) . . ?
O00G Bi05 O00O 147.5(6) . . ?
O015 Bi05 O00D 82.0(7) 3_665 . ?
O015 Bi05 O00G 75.7(7) 3_665 . ?
O015 Bi05 O00O 75.8(8) 3_665 . ?
Bi03 Bi06 Bi01 61.84(2) . 18_546 ?
Ti08 Bi06 Bi01 98.10(7) . 18_546 ?
Ti08 Bi06 Bi03 66.84(8) . . ?
O00G Bi06 Bi01 50.2(4) . 18_546 ?
O00G Bi06 Bi03 98.3(4) . . ?
O00G Bi06 Ti08 82.4(4) . . ?
O00G Bi06 O00I 80.2(5) . . ?
O00G Bi06 O00L 88.8(5) . . ?
O00G Bi06 O015 72.6(7) . . ?
O00I Bi06 Bi01 75.3(3) . 18_546 ?
O00I Bi06 Bi03 40.9(4) . . ?
O00I Bi06 Ti08 28.0(4) . . ?
O00L Bi06 Bi01 39.7(3) . 18_546 ?
O00L Bi06 Bi03 33.3(3) . . ?
O00L Bi06 Ti08 96.9(3) . . ?
O00L Bi06 O00I 69.0(5) . . ?
O00L Bi06 O015 81.2(7) . . ?
O015 Bi06 Bi01 64.6(5) . 18_546 ?
O015 Bi06 Bi03 114.5(6) . . ?
O015 Bi06 Ti08 154.9(5) . . ?
O015 Bi06 O00I 139.8(6) . . ?
O00E Bi07 O00G 83.9(3) . 16_656 ?
O00E Bi07 O00G 83.9(3) . 17_556 ?
O00E Bi07 O00G 83.9(3) . 18_546 ?
O00E Bi07 O015 78.6(4) . 17_556 ?
O00E Bi07 O015 78.6(4) . 18_546 ?
O00E Bi07 O015 78.6(4) . 16_656 ?
O00G Bi07 O00G 118.88(12) 16_656 17_556 ?
O00G Bi07 O00G 118.88(12) 18_546 17_556 ?
O00G Bi07 O00G 118.88(12) 18_546 16_656 ?
O00G Bi07 O015 59.9(5) 18_546 17_556 ?
O00G Bi07 O015 162.5(6) 18_546 16_656 ?
O00G Bi07 O015 59.9(5) 17_556 16_656 ?
O00G Bi07 O015 162.5(6) 16_656 17_556 ?
O00G Bi07 O015 59.0(5) 16_656 16_656 ?
O00G Bi07 O015 59.0(5) 17_556 17_556 ?
O00G Bi07 O015 59.0(5) 18_546 18_546 ?
O00G Bi07 O015 162.5(6) 17_556 18_546 ?
O00G Bi07 O015 59.9(5) 16_656 18_546 ?
O015 Bi07 O015 116.2(3) 18_546 16_656 ?
O015 Bi07 O015 116.2(3) 18_546 17_556 ?
O015 Bi07 O015 116.2(3) 17_556 16_656 ?
Ti09 Ti08 Bi06 102.74(15) . . ?
O00I Ti08 Bi06 43.4(5) . . ?
O00I Ti08 Ti09 100.3(5) . . ?
O00I Ti08 O00J 92.6(8) . . ?
O00I Ti08 O00Q 94.9(7) . . ?
O00I Ti08 O00W 174.5(7) . . ?
O00I Ti08 O00Y 103.7(7) . . ?
O00I Ti08 O010 104.0(7) . . ?
O00J Ti08 Bi06 55.1(6) . . ?
O00J Ti08 Ti09 124.6(6) . . ?
O00J Ti08 O00Q 102.8(9) . . ?
O00J Ti08 O00W 85.0(8) . . ?
O00J Ti08 O00Y 157.0(7) . . ?
O00J Ti08 O010 88.0(8) . . ?
O00Q Ti08 Bi06 120.9(6) . . ?
O00Q Ti08 Ti09 129.0(6) . . ?
O00Q Ti08 O00W 80.9(8) . . ?
O00Q Ti08 O00Y 92.0(8) . . ?
O00Q Ti08 O010 157.9(7) . . ?
O00W Ti08 Bi06 136.5(6) . . ?
O00W Ti08 Ti09 85.1(5) . . ?
O00Y Ti08 Bi06 130.4(5) . . ?
O00Y Ti08 Ti09 37.1(5) . . ?
O00Y Ti08 O00W 80.0(7) . . ?
O00Y Ti08 O010 72.6(7) . . ?
O010 Ti08 Bi06 81.2(5) . . ?
O010 Ti08 Ti09 36.5(5) . . ?
O010 Ti08 O00W 80.9(8) . . ?
O00K Ti09 Ti08 80.0(4) . . ?
O00K Ti09 O00Y 90.8(6) . . ?
O00T Ti09 Ti08 128.1(7) . . ?
O00T Ti09 O00K 86.2(8) . . ?
O00T Ti09 O00Y 164.5(9) . . ?
O00T Ti09 O010 91.8(9) . . ?
O00Y Ti09 Ti08 36.5(5) . . ?
O010 Ti09 Ti08 37.4(5) . . ?
O010 Ti09 O00K 84.2(7) . . ?
O010 Ti09 O00Y 72.7(7) . . ?
O011 Ti09 Ti08 98.5(8) . . ?
O011 Ti09 O00K 175.7(11) . . ?
O011 Ti09 O00T 91.7(10) . . ?
O011 Ti09 O00Y 90.2(9) . . ?
O011 Ti09 O010 92.2(10) . . ?
O012 Ti09 Ti08 133.3(9) . . ?
O012 Ti09 O00K 91.0(9) . . ?
O012 Ti09 O00T 96.4(11) . . ?
O012 Ti09 O00Y 98.9(10) . . ?
O012 Ti09 O010 170.2(10) . . ?
O012 Ti09 O011 93.0(11) . . ?
O00P Ti0A O00S 82.0(8) . . ?
O00P Ti0A O00V 84.5(8) . . ?
O00S Ti0A O00V 80.9(8) . . ?
O017 Ti0A O00P 85.2(11) . . ?
O017 Ti0A O00S 93.0(11) . . ?
O017 Ti0A O00V 168.7(10) . . ?
O017 Ti0A O01A 102.6(11) . . ?
O017 Ti0A O0AA 93.0(12) . . ?
O01A Ti0A O00P 100.0(9) . . ?
O01A Ti0A O00S 164.3(10) . . ?
O01A Ti0A O00V 83.8(8) . . ?
O0AA Ti0A O00P 166.2(10) . . ?
O0AA Ti0A O00S 84.5(10) . . ?
O0AA Ti0A O00V 95.9(10) . . ?
O0AA Ti0A O01A 93.7(10) . . ?
Bi01 O00C Bi01 111.2(5) 17_556 . ?
Bi01 O00C Bi01 105.9(5) 17_556 18_546 ?
Bi01 O00C Bi01 101.9(4) . 18_546 ?
Bi04 O00C Bi01 109.6(5) . 18_546 ?
Bi04 O00C Bi01 115.0(5) . 17_556 ?
Bi04 O00C Bi01 112.3(6) . . ?
Bi02 O00D Bi04 103.6(6) . . ?
Bi05 O00D Bi02 131.7(7) . . ?
Bi05 O00D Bi04 115.9(6) . . ?
Bi01 O00E Bi01 108.0(6) 2_655 3_665 ?
Bi01 O00E Bi01 108.0(6) 3_665 . ?
Bi01 O00E Bi01 108.0(6) 2_655 . ?
Bi07 O00E Bi01 110.9(5) . . ?
Bi07 O00E Bi01 110.9(5) . 2_655 ?
Bi07 O00E Bi01 110.9(5) . 3_665 ?
Bi02 O00F Bi03 135.4(6) . 17_556 ?
Bi02 O00F Bi04 108.5(6) . . ?
Bi04 O00F Bi03 109.9(6) . 17_556 ?
Bi05 O00G Bi01 110.3(5) . 18_546 ?
Bi05 O00G Bi06 132.0(7) . . ?
Bi05 O00G Bi07 107.6(6) . 16_656 ?
Bi06 O00G Bi01 93.5(5) . 18_546 ?
Bi06 O00G Bi07 113.4(6) . 16_656 ?
Bi07 O00G Bi01 90.5(4) 16_656 18_546 ?
Bi02 O00H Bi01 111.0(6) . 18_546 ?
Bi02 O00H Bi03 118.2(6) . . ?
Bi02 O00H Bi04 126.2(6) . 18_546 ?
Bi03 O00H Bi01 97.6(5) . 18_546 ?
Bi03 O00H Bi04 104.2(5) . 18_546 ?
Bi04 O00H Bi01 93.3(4) 18_546 18_546 ?
Bi03 O00I Bi06 93.8(5) . . ?
Ti08 O00I Bi03 145.1(8) . . ?
Ti08 O00I Bi06 108.6(8) . . ?
C013 O00J Ti08 125.2(14) . . ?
C9 O00K Ti09 126.6(19) . . ?
Bi01 O00L Bi04 94.6(4) 18_546 2_655 ?
Bi03 O00L Bi01 109.1(5) . 18_546 ?
Bi03 O00L Bi04 122.9(6) . 2_655 ?
Bi06 O00L Bi01 105.3(5) . 18_546 ?
Bi06 O00L Bi03 113.6(6) . . ?
Bi06 O00L Bi04 108.5(5) . 2_655 ?
C9 O00N Bi03 115(2) . . ?
C00Z O00O Bi05 113(2) . . ?
C69 O00P Ti0A 132(3) . . ?
C01F O00Q Ti08 128.5(18) . . ?
C38 O00S Ti0A 130.1(18) . . ?
C76 O00T Ti09 129.9(16) . . ?
C00Z O00V Ti0A 130.6(19) . . ?
C019 O00W Ti08 119.5(19) . . ?
C019 O00W C42 111(2) . . ?
C42 O00W Ti08 121.5(18) . . ?
Ti08 O00Y Ti09 106.4(8) . . ?
C12 O00Y Ti08 119.2(14) . . ?
C12 O00Y Ti09 130.9(13) . . ?
O00O C00Z O00V 112(3) . . ?
O00O C00Z C014 132(4) . . ?
C014 C00Z O00V 115(4) . . ?
Ti09 O010 Ti08 106.1(8) . . ?
C39 O010 Ti08 117.1(17) . . ?
C39 O010 Ti09 129.4(16) . . ?
C95 O011 Ti09 125(2) . . ?
C36 O012 Ti09 131(2) . . ?
O00J C013 H01A 109.7 . . ?
O00J C013 H01B 109.7 . . ?
O00J C013 C7AA 110(3) . . ?
H01A C013 H01B 108.2 . . ?
C7AA C013 H01A 109.7 . . ?
C7AA C013 H01B 109.7 . . ?
Bi05 O015 Bi06 126.2(8) 2_655 . ?
Bi05 O015 Bi07 104.4(9) 2_655 16_656 ?
Bi06 O015 Bi07 108.8(8) . 16_656 ?
C58 O017 Ti0A 134.3(19) . . ?
O00W C019 H01C 109.6 . . ?
O00W C019 H01D 109.6 . . ?
O00W C019 C6AA 110(3) . . ?
H01C C019 H01D 108.2 . . ?
C6AA C019 H01C 109.6 . . ?
C6AA C019 H01D 109.6 . . ?
C30 O01A Ti0A 133.8(18) . . ?
O00Q C01F H01E 110.0 . . ?
O00Q C01F H01F 110.0 . . ?
O00Q C01F C6AA 109(2) . . ?
H01E C01F H01F 108.4 . . ?
C6AA C01F H01E 110.0 . . ?
C6AA C01F H01F 110.0 . . ?
O00N C9 O00K 116(3) . . ?
O00N C9 C01B 126(3) . . ?
C01B C9 O00K 118(3) . . ?
O00Y C12 H12A 109.5 . . ?
O00Y C12 H12B 109.5 . . ?
O00Y C12 C6AA 111(2) . . ?
H12A C12 H12B 108.0 . . ?
C6AA C12 H12A 109.5 . . ?
C6AA C12 H12B 109.5 . . ?
C56 O0AA Ti0A 138(2) . . ?
O01A C30 C014 120.7(19) . . ?
O01A C30 C86 118.9(19) . . ?
C014 C30 C86 120.0 . . ?
C00Z C014 C30 129(3) . . ?
C00Z C014 C49 110(3) . . ?
C49 C014 C30 120.0 . . ?
C014 C49 H49 120.0 . . ?
C84 C49 C014 120.0 . . ?
C84 C49 H49 120.0 . . ?
C49 C84 H84 120.0 . . ?
C49 C84 C74 120.0 . . ?
C74 C84 H84 120.0 . . ?
C84 C74 H74 120.0 . . ?
C84 C74 C86 120.0 . . ?
C86 C74 H74 120.0 . . ?
C30 C86 H86 120.0 . . ?
C74 C86 C30 120.0 . . ?
C74 C86 H86 120.0 . . ?
O00S C38 C01E 122(3) . . ?
O00S C38 O149 121(2) . . ?
O149 C38 C01E 117(3) . . ?
O0AA C56 C018 120.5(18) . . ?
O0AA C56 C01E 119.5(18) . . ?
C018 C56 C01E 120.0 . . ?
C56 C018 H018 120.0 . . ?
C56 C018 C57 120.0 . . ?
C57 C018 H018 120.0 . . ?
C018 C57 H57 120.0 . . ?
C018 C57 C34 120.0 . . ?
C34 C57 H57 120.0 . . ?
C57 C34 H34 120.0 . . ?
C01D C34 C57 120.0 . . ?
C01D C34 H34 120.0 . . ?
C34 C01D H01G 120.0 . . ?
C34 C01D C01E 120.0 . . ?
C01E C01D H01G 120.0 . . ?
C56 C01E C38 121(2) . . ?
C01D C01E C38 119(2) . . ?
C01D C01E C56 120.0 . . ?
C3AA C137 H137 120.0 . . ?
C3AA C137 C156 120.0 . . ?
C156 C137 H137 120.0 . . ?
C137 C3AA H3AA 120.0 . . ?
C137 C3AA C95 120.0 . . ?
C95 C3AA H3AA 120.0 . . ?
O011 C95 C3AA 112(2) . . ?
O011 C95 C67 128(2) . . ?
C67 C95 C3AA 120.0 . . ?
C95 C67 C88 120.0 . . ?
C95 C67 C51 119.0(19) . . ?
C88 C67 C51 121.0(19) . . ?
C67 C88 H88 120.0 . . ?
C156 C88 C67 120.0 . . ?
C156 C88 H88 120.0 . . ?
C137 C156 H156 120.0 . . ?
C88 C156 C137 120.0 . . ?
C88 C156 H156 120.0 . . ?
C38 O149 Bi02 126.2(16) . 17_556 ?
O012 C36 C51 120(2) . . ?
O012 C36 C28 120(2) . . ?
C51 C36 C28 120.0 . . ?
C36 C51 C67 124.7(18) . . ?
C36 C51 C32 120.0 . . ?
C32 C51 C67 115.3(18) . . ?
C51 C32 H32 120.0 . . ?
C51 C32 C53 120.0 . . ?
C53 C32 H32 120.0 . . ?
C32 C53 H53 120.0 . . ?
C0AA C53 C32 120.0 . . ?
C0AA C53 H53 120.0 . . ?
C53 C0AA H0AA 120.0 . . ?
C53 C0AA C28 120.0 . . ?
C28 C0AA H0AA 120.0 . . ?
C36 C28 H28 120.0 . . ?
C0AA C28 C36 120.0 . . ?
C0AA C28 H28 120.0 . . ?
C019 C6AA C01F 114(4) . . ?
C019 C6AA C12 113(3) . . ?
C019 C6AA C59 114(3) . . ?
C12 C6AA C01F 107(3) . . ?
C59 C6AA C01F 104(3) . . ?
C59 C6AA C12 104(3) . . ?
C39 C7AA C013 112(4) . . ?
C39 C7AA C42 115(4) . . ?
C39 C7AA C8AA 116(4) . . ?
C42 C7AA C013 110(4) . . ?
C8AA C7AA C013 105(4) . . ?
C8AA C7AA C42 97(3) . . ?
O010 C39 H39A 108.1 . . ?
O010 C39 H39B 108.1 . . ?
C7AA C39 O010 117(3) . . ?
C7AA C39 H39A 108.1 . . ?
C7AA C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
O00W C42 C7AA 105(3) . . ?
O00W C42 H42A 110.7 . . ?
O00W C42 H42B 110.7 . . ?
C7AA C42 H42A 110.7 . . ?
C7AA C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C7AA C8AA H8AA 111.0 . . ?
C7AA C8AA H8AB 111.0 . . ?
H8AA C8AA H8AB 109.0 . . ?
C106 C8AA C7AA 104(4) . . ?
C106 C8AA H8AA 111.0 . . ?
C106 C8AA H8AB 111.0 . . ?
C6AA C59 H59A 106.4 . . ?
C6AA C59 H59B 106.4 . . ?
H59A C59 H59B 106.5 . . ?
C90 C59 C6AA 124(3) . . ?
C90 C59 H59A 106.4 . . ?
C90 C59 H59B 106.4 . . ?
C59 C90 H90A 109.5 . . ?
C59 C90 H90B 109.5 . . ?
C59 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C69 O42 Bi02 102(3) . . ?
O00P C69 C9AA 114(5) . . ?
O42 C69 O00P 118(3) . . ?
O42 C69 C9AA 127(5) . . ?
C9AA C102 H102 120.0 . . ?
C9AA C102 C77 120.0 . . ?
C77 C102 H102 120.0 . . ?
C102 C9AA C69 115(4) . . ?
C102 C9AA C58 120.0 . . ?
C58 C9AA C69 125(4) . . ?
O017 C58 C9AA 122(2) . . ?
O017 C58 C1AA 118(2) . . ?
C1AA C58 C9AA 120.0 . . ?
C58 C1AA H1AA 120.0 . . ?
C58 C1AA C2AA 120.0 . . ?
C2AA C1AA H1AA 120.0 . . ?
C1AA C2AA H2AA 120.0 . . ?
C77 C2AA C1AA 120.0 . . ?
C77 C2AA H2AA 120.0 . . ?
C102 C77 H77 120.0 . . ?
C2AA C77 C102 120.0 . . ?
C2AA C77 H77 120.0 . . ?
O00T C76 C01B 124.3(17) . . ?
O00T C76 C54 115.6(16) . . ?
C01B C76 C54 120.0 . . ?
C9 C01B C76 125(2) . . ?
C9 C01B C80 115(2) . . ?
C76 C01B C80 120.0 . . ?
C01B C80 H80 120.0 . . ?
C01B C80 C48 120.0 . . ?
C48 C80 H80 120.0 . . ?
C80 C48 H48 120.0 . . ?
C5AA C48 C80 120.0 . . ?
C5AA C48 H48 120.0 . . ?
C48 C5AA H5AA 120.0 . . ?
C48 C5AA C54 120.0 . . ?
C54 C5AA H5AA 120.0 . . ?
C76 C54 H54 120.0 . . ?
C5AA C54 C76 120.0 . . ?
C5AA C54 H54 120.0 . . ?
C8AA C106 H10A 109.1 . . ?
C8AA C106 H10B 109.4 . . ?
C8AA C106 H10C 109.9 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.4 . . ?
H10B C106 H10C 109.5 . . ?
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
Bi01 Bi03 3.6774(10) 17_556 ?
Bi01 Bi06 3.5819(11) 17_556 ?
Bi01 O00C 2.286(12) 18_546 ?
Bi01 O00C 2.325(14) . ?
Bi01 O00C 2.569(11) 17_556 ?
Bi01 O00E 2.396(9) . ?
Bi01 O00G 2.756(14) 17_556 ?
Bi01 O00H 2.669(12) 17_556 ?
Bi01 O00L 2.370(12) 17_556 ?
Bi02 Bi03 3.6842(11) . ?
Bi02 Bi04 3.4991(12) . ?
Bi02 O00D 2.162(15) . ?
Bi02 O00F 2.121(13) . ?
Bi02 O00H 2.093(13) . ?
Bi02 O149 2.739(18) 18_546 ?
Bi02 O42 2.612(17) . ?
Bi03 Bi04 3.6621(13) 18_546 ?
Bi03 Bi06 3.5749(13) . ?
Bi03 O00F 2.282(14) 18_546 ?
Bi03 O00H 2.200(13) . ?
Bi03 O00I 2.348(17) . ?
Bi03 O00L 2.142(13) . ?
Bi03 O00N 2.602(14) . ?
Bi04 O00C 2.150(12) . ?
Bi04 O00D 2.288(13) . ?
Bi04 O00F 2.191(14) . ?
Bi04 O00H 2.436(15) 17_556 ?
Bi04 O00L 2.712(12) 3_665 ?
Bi05 O00D 2.106(15) . ?
Bi05 O00G 2.095(14) . ?
Bi05 O00O 2.556(17) . ?
Bi05 O015 2.076(17) 3_665 ?
Bi06 Ti08 3.507(4) . ?
Bi06 O00G 2.125(13) . ?
Bi06 O00I 2.543(15) . ?
Bi06 O00L 2.131(14) . ?
Bi06 O015 2.140(16) . ?
Bi07 O00E 2.14(2) . ?
Bi07 O00G 2.506(14) 17_556 ?
Bi07 O00G 2.506(14) 16_656 ?
Bi07 O00G 2.506(14) 18_546 ?
Bi07 O015 2.61(2) 18_546 ?
Bi07 O015 2.61(2) 17_556 ?
Bi07 O015 2.61(2) 16_656 ?
Ti08 Ti09 3.169(6) . ?
Ti08 O00I 1.736(17) . ?
Ti08 O00J 1.854(19) . ?
Ti08 O00Q 1.866(17) . ?
Ti08 O00W 2.260(18) . ?
Ti08 O00Y 1.964(16) . ?
Ti08 O010 2.001(17) . ?
Ti09 O00K 1.973(16) . ?
Ti09 O00T 1.90(2) . ?
Ti09 O00Y 1.994(17) . ?
Ti09 O010 1.964(18) . ?
Ti09 O011 1.88(3) . ?
Ti09 O012 1.78(3) . ?
Ti0A O00P 1.96(2) . ?
Ti0A O00S 2.01(2) . ?
Ti0A O00V 2.053(19) . ?
Ti0A O017 1.76(2) . ?
Ti0A O01A 1.83(2) . ?
Ti0A O0AA 1.78(3) . ?
O00J C013 1.47(3) . ?
O00K C9 1.36(4) . ?
O00N C9 1.21(3) . ?
O00O C00Z 1.23(4) . ?
O00P C69 1.32(6) . ?
O00Q C01F 1.46(3) . ?
O00S C38 1.26(3) . ?
O00T C76 1.31(3) . ?
O00V C00Z 1.36(4) . ?
O00W C019 1.40(3) . ?
O00W C42 1.50(3) . ?
O00Y C12 1.44(3) . ?
C00Z C014 1.35(4) . ?
O010 C39 1.46(3) . ?
O011 C95 1.35(2) . ?
O012 C36 1.33(2) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C7AA 1.54(5) . ?
O017 C58 1.33(3) . ?
C019 H01C 0.9900 . ?
C019 H01D 0.9900 . ?
C019 C6AA 1.49(4) . ?
O01A C30 1.27(3) . ?
C01F H01E 0.9900 . ?
C01F H01F 0.9900 . ?
C01F C6AA 1.59(5) . ?
C9 C01B 1.34(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C6AA 1.56(5) . ?
O0AA C56 1.34(3) . ?
C30 C014 1.3900 . ?
C30 C86 1.3900 . ?
C014 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C86 1.3900 . ?
C86 H86 0.9500 . ?
C38 C01E 1.48(3) . ?
C38 O149 1.26(3) . ?
C56 C018 1.3900 . ?
C56 C01E 1.3900 . ?
C018 H018 0.9500 . ?
C018 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C01D 1.3900 . ?
C01D H01G 0.9500 . ?
C01D C01E 1.3900 . ?
C137 H137 0.9500 . ?
C137 C3AA 1.3900 . ?
C137 C156 1.3900 . ?
C3AA H3AA 0.9500 . ?
C3AA C95 1.3900 . ?
C95 C67 1.3900 . ?
C67 C88 1.3900 . ?
C67 C51 1.519(17) . ?
C88 H88 0.9500 . ?
C88 C156 1.3900 . ?
C156 H156 0.9500 . ?
C36 C51 1.3900 . ?
C36 C28 1.3900 . ?
C51 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C0AA 1.3900 . ?
C0AA H0AA 0.9500 . ?
C0AA C28 1.3900 . ?
C28 H28 0.9500 . ?
C6AA C59 1.512(19) . ?
C7AA C39 1.44(5) . ?
C7AA C42 1.52(5) . ?
C7AA C8AA 1.499(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C8AA H8AA 0.9900 . ?
C8AA H8AB 0.9900 . ?
C8AA C106 1.496(19) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C90 1.466(19) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O42 C69 1.24(6) . ?
C69 C9AA 1.39(4) . ?
C102 H102 0.9500 . ?
C102 C9AA 1.3900 . ?
C102 C77 1.3900 . ?
C9AA C58 1.3900 . ?
C58 C1AA 1.3900 . ?
C1AA H1AA 0.9500 . ?
C1AA C2AA 1.3900 . ?
C2AA H2AA 0.9500 . ?
C2AA C77 1.3900 . ?
C77 H77 0.9500 . ?
C76 C01B 1.3900 . ?
C76 C54 1.3900 . ?
C01B C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C5AA 1.3900 . ?
C5AA H5AA 0.9500 . ?
C5AA C54 1.3900 . ?
C54 H54 0.9500 . ?
C106 H10A 0.9801 . ?
C106 H10B 0.9802 . ?
C106 H10C 0.9803 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 3015.5 77.2 ?
2 -0.333 0.333 0.333 3015.5 77.2 ?
3 0.333 0.667 0.667 3015.5 77.2 ?
