# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTC-280
_database_code_depnum_ccdc_archive 'CCDC 2104507'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C100 H61 Bi19 O66.5 Ti3, C105 H65 Bi19 O67.5 Ti3'
_chemical_formula_sum            'C254 H244 Bi38 N11 O149 Ti6'
_chemical_formula_weight         14063.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONTiBi
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'
N N 0.0250 0.0140 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   23.6421(2)
_cell_length_b                   23.8375(2)
_cell_length_c                   38.8128(3)
_cell_angle_alpha                107.5720(10)
_cell_angle_beta                 91.1110(10)
_cell_angle_gamma                114.4930(10)
_cell_volume                     18711.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    113320
_cell_measurement_temperature    100.4(7)
_cell_measurement_theta_max      52.8200
_cell_measurement_theta_min      2.0410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             12646
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            203290
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        52.812
_diffrn_reflns_theta_max         52.812
_diffrn_reflns_theta_min         1.954
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.4(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -33.00   0.50    0.25    --   -1.25 -22.00 -17.00   70
  2  ω     48.00  76.00   0.50    0.87    --   56.89  22.00 148.00   56
  3  ω     96.00 122.00   0.50    0.87    --   56.89  22.00 148.00   52
  4  ω    -16.00  11.00   0.50    0.87    --   56.89 -22.00 -17.00   54
  5  ω    -22.00   5.00   0.50    0.87    --  -59.39  22.00 148.00   54
  6  ω   -135.00 -45.00   0.50    0.87    --  -59.39 -22.00 -17.00  180
  7  ω     15.00  51.00   0.50    0.25    --   -1.25  22.00 148.00   72
  8  ω     -3.00  31.00   0.50    0.25    --   -1.25  57.00-180.00   68
  9  ω    -25.00  14.00   0.50    0.25    --   -1.25 -22.00 -17.00   78
 10  ω    -17.00  43.00   0.50    0.87    --   56.89 -38.00 -60.00  120
 11  ω    -12.00  25.00   0.50    0.87    --   56.89 -19.00-180.00   74
 12  ω     53.00  80.00   0.50    0.87    --   56.89-125.00  60.00   54
 13  ω     20.00  97.00   0.50    0.87    --   56.89-125.00  90.00  154
 14  ω     67.00 128.00   0.50    0.87    --   56.89  57.00  90.00  122
 15  ω   -102.00 -30.00   0.50    0.87    --  -59.39 125.00 120.00  144
 16  ω   -105.00 -70.00   0.50    0.87    --  -59.39 125.00  30.00   70
 17  ω   -105.00 -23.00   0.50    0.87    --  -59.39 125.00-150.00  164
 18  ω    -99.00 -24.00   0.50    0.87    --  -59.39 125.00-180.00  150
 19  ω    -63.00 -13.00   0.50    0.87    --  -59.39  57.00   0.00  100
 20  ω   -128.00 -90.00   0.50    0.87    --  -59.39-125.00  90.00   76
 21  ω    -80.00  12.00   0.50    0.87    --  -59.39  77.00 150.00  184
 22  ω    -26.00  -1.00   0.50    0.87    --  -59.39  19.00 120.00   50
 23  ω    -82.00 -43.00   0.50    0.87    --  -59.39  77.00 -30.00   78
 24  ω    -26.00  16.00   0.50    0.87    --  -59.39  19.00 -60.00   84
;
_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      -0.0362971000
_diffrn_orient_matrix_UB_12      0.0315214000
_diffrn_orient_matrix_UB_13      0.0042611000
_diffrn_orient_matrix_UB_21      0.0516337000
_diffrn_orient_matrix_UB_22      0.0574725000
_diffrn_orient_matrix_UB_23      0.0095828000
_diffrn_orient_matrix_UB_31      -0.0013071000
_diffrn_orient_matrix_UB_32      -0.0038660000
_diffrn_orient_matrix_UB_33      -0.0351759000
_diffrn_oxdiff_digest_frames     
;
01e6c4316ca86d254103f878df7ba5346a02308c499
;
_diffrn_oxdiff_digest_hkl        
;
0129f0a7ccd8fa59496c4d2ef714d21cf84321
;
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                51819
_reflns_number_total             64356
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     49.54
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_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)'
_refine_diff_density_max         5.949
_refine_diff_density_min         -8.027
_refine_diff_density_rms         0.274
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2989
_refine_ls_number_reflns         64356
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+215.4900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O44-C4BA
 1.3 with sigma of 0.02
 O2DA-C39
 1.3 with sigma of 0.02
 O09M-C39
 1.3 with sigma of 0.02
 C4DA-C39
 1.5 with sigma of 0.02
 C5DA-C05D
 1.5 with sigma of 0.02
 O06O-C5DA
 1.3 with sigma of 0.02
 C71-C60
 1.45 with sigma of 0.02
 O02S-C05G
 1.3 with sigma of 0.02
 C06M-C072
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C069 \\sim O06Q \\sim C09F \\sim O05W: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C39 \\sim O09M \\sim O2DA \\sim C4DA: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C36 \\sim C9AA \\sim C68 \\sim C08K: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C39 \\sim C4DA \\sim O2DA \\sim O09M: within 3.8A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C069 \\sim O06Q \\sim O05W \\sim C09F: within 3.8A with sigma of 0.004 and
sigma for terminal atoms of 0.008
C39 \\sim O2DA \\sim C4DA \\sim O09M: within 3.8A with sigma of 0.004 and sigma
for terminal atoms of 0.008
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O09L) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O03F) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2DA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O09M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C127) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O09M) \\sim Ueq, Uanis(O09H) \\sim Ueq, : with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uiso(C09F) = Uiso(C97) = Uiso(C498) = Uiso(C178) = Uiso(C146) = Uiso(C115)
Uiso(C4BA) = Uiso(C118) = Uiso(C117) = Uiso(C197) = Uiso(C3BA) = Uiso(C05D)
Uiso(C06M) = Uiso(C05N) = Uiso(C162) = Uiso(C155) = Uiso(C108) = Uiso(C114)
Uiso(C072) = Uiso(O05Q) = Uiso(O37)
Uiso(O06O) = Uiso(C5DA) = Uiso(O06O) = Uiso(O07T)
Uanis(C60) = Uanis(C112) = Uanis(C130) = Uanis(C0BA) = Uanis(C0AA) = Uanis(C122)
Uanis(C36) = Uanis(C68) = Uanis(C127) = Uanis(C8AA) = Uanis(C88) = Uanis(C9AA)
Uanis(C055) = Uanis(C161) = Uanis(C160) = Uanis(C150) = Uanis(C134) =
Uanis(C5CA)
4.a Aromatic/amide H refined with riding coordinates:
 C04J(H04J), C04Y(H04Y), C051(H051), C118(H118), C117(H117), C3BA(H3BA),
 C197(H197), C05H(H05H), C05J(H05J), C05K(H05K), C05L(H05L), C05T(H05T),
 C05U(H05U), C05X(H05X), C05Y(H05Y), C064(H064), C068(H068), C06A(H06A),
 C06C(H06C), C06I(H06I), C06J(H06J), C06K(H06K), C06L(H06L), C05N(H05N),
 C162(H162), C155(H155), C108(H108), C06T(H06T), C070(H070), C073(H073),
 C074(H074), C075(H075), C076(H076), C07A(H07A), C07B(H07B), C07O(H07O),
 C07P(H07P), C07Q(H07Q), C07S(H07S), C07U(H07U), C07X(H07X), C07Y(H07Y),
 C07Z(H07Z), C081(H081), C083(H083), C086(H086), C08F(H08F), C08G(H08G),
 C08L(H08L), C08N(H08N), C08X(H08X), C08Y(H08Y), C091(H091), C099(H099),
 C9BA(H9BA), C09C(H09C), C48(H48), C93(H93), C100(H100), C43(H43), C09I(H09I),
 C4CA(H4CA), C46(H46), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C61(H61), C63(H63), C65(H65), C72(H72), C76(H76), C78(H78), C79(H79),
  C80(H80), C81(H81), C83(H83), C134(H134), C150(H150), C160(H160), C161(H161),
 C91(H91), C95(H95), C98(H98), C99(H99), C101(H101), C103(H103), C106(H106),
 C128(H128), C09G(H09G), C107(H107), C109(H109), C86(H86), C124(H124),
 C126(H126), C110(H110), C122(H122), C0AA(H0AA), C0BA(H0BA), C130(H130),
 C113(H113), C138(H138), C144(H144), C173(H173), C8AA(H8AA), C88(H88),
 C9AA(H9AA), C127(H127), C0CA(H0CA), C1CA(H1CA), C498(H498), C178(H178),
 C146(H146), C97(H97)
4.b Fitted hexagon refined as free rotating group:
 C05D(C4BA,C118,C117,C3BA,C197), C06M(C05N,C162,C155,C108,C114), C09E(C08T,C48,
 C93,C100,C43), C5CA(C134,C150,C160,C161,C055), C103(C106,C128,C09G,C06Y,C098),
 C109(C41,C077,C86,C124,C126), C112(C60,C122,C0AA,C0BA,C130), C8AA(C88,C9AA,C36,
 C68,C127), C498(C178,C146,C115,C09F,C97)
4.c Tetrahedral OH refined with riding coordinates:
 O05Z(H05Z), O49(H49), O84(H84), O0AA(H0AB), O44(H44)
4.d Idealised tetrahedral OH refined as rotating group:
 O033(H033), O04C(H04C), O04S(H04S), O07C(H07C), O08M(H08M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.01783(2) 0.91338(2) 0.52936(2) 0.02575(10) Uani 1 1 d . . . . .
Bi02 Bi 0.31613(2) 1.10958(2) 1.04311(2) 0.02501(10) Uani 1 1 d . . . . .
Bi03 Bi 0.24600(2) 0.93752(2) 1.04805(2) 0.02510(10) Uani 1 1 d . . . . .
Bi04 Bi 0.10460(2) 1.00156(2) 0.48755(2) 0.02658(10) Uani 1 1 d . . . . .
Bi05 Bi 0.47525(2) 0.92213(2) 0.87009(2) 0.02572(10) Uani 1 1 d . . . . .
Bi06 Bi 0.35234(2) 1.00547(2) 0.86916(2) 0.02465(10) Uani 1 1 d . . . . .
Bi07 Bi -0.07423(2) 0.99193(2) 0.61206(2) 0.02497(10) Uani 1 1 d . . . . .
Bi08 Bi 0.27854(2) 0.82979(2) 0.87550(2) 0.02629(10) Uani 1 1 d . . . . .
Bi09 Bi 0.63826(2) 1.01085(2) 0.86717(2) 0.02769(11) Uani 1 1 d . . . . .
Bi0A Bi 0.10227(2) 1.08431(2) 0.66035(2) 0.02599(10) Uani 1 1 d . . . . .
Bi0B Bi 0.52338(2) 1.09036(2) 0.86931(2) 0.02776(10) Uani 1 1 d . . . . .
Bi0C Bi 0.19124(2) 1.19122(2) 0.52231(2) 0.02751(10) Uani 1 1 d . . . . .
Bi0D Bi 0.02731(2) 0.89414(2) 0.61676(2) 0.02663(10) Uani 1 1 d . . . . .
Bi0E Bi -0.00593(2) 1.16643(2) 0.65471(2) 0.02758(10) Uani 1 1 d . . . . .
Bi0F Bi 0.48813(2) 1.06101(2) 0.95815(2) 0.02866(11) Uani 1 1 d . . . . .
Bi0G Bi 0.66401(2) 1.15517(2) 0.96132(2) 0.02711(10) Uani 1 1 d . . . . .
Bi0H Bi 0.14882(2) 1.00363(2) 0.58452(2) 0.02663(10) Uani 1 1 d . . . . .
Bi0I Bi 0.56312(2) 0.82988(2) 0.87261(2) 0.02779(10) Uani 1 1 d . . . . .
Bi0J Bi 0.04350(2) 0.81589(2) 0.44879(2) 0.02776(10) Uani 1 1 d . . . . .
Bi0K Bi -0.17979(2) 1.05804(2) 0.59836(2) 0.02834(11) Uani 1 1 d . . . . .
Bi0L Bi 0.22302(2) 0.79215(2) 0.95899(2) 0.02714(10) Uani 1 1 d . . . . .
Bi0M Bi 0.30192(2) 0.97567(3) 0.95153(2) 0.03040(11) Uani 1 1 d . . . . .
Bi0N Bi 0.11295(2) 1.27369(2) 0.61225(2) 0.02899(11) Uani 1 1 d . . . . .
Bi0O Bi 0.13823(2) 1.21014(2) 0.43769(2) 0.02917(11) Uani 1 1 d . . . . .
Bi0P Bi 0.37229(2) 1.15165(2) 0.95886(2) 0.02911(10) Uani 1 1 d . . . . .
Bi0Q Bi 0.21189(2) 0.92641(3) 0.49384(2) 0.03109(11) Uani 1 1 d . . . . .
Bi0R Bi 0.33594(2) 0.70887(2) 0.95690(2) 0.02978(11) Uani 1 1 d . . . . .
Bi0S Bi 0.54878(2) 1.23426(2) 0.95607(2) 0.03026(11) Uani 1 1 d . . . . .
Bi0T Bi 0.28124(2) 1.10809(2) 0.53898(2) 0.03106(11) Uani 1 1 d . . . . .
Bi0U Bi 0.09555(2) 0.81955(2) 0.53734(2) 0.02957(11) Uani 1 1 d . . . . .
Bi0V Bi -0.08256(2) 0.70947(2) 0.48233(2) 0.03143(11) Uani 1 1 d . . . . .
Bi0W Bi 0.41897(2) 1.02472(2) 1.03572(2) 0.03078(11) Uani 1 1 d . . . . .
Bi0X Bi 0.22270(2) 1.19486(2) 0.61742(2) 0.02978(11) Uani 1 1 d . . . . .
Bi0Y Bi 0.39090(2) 0.75046(2) 0.87291(2) 0.03175(11) Uani 1 1 d . . . . .
Bi0Z Bi 0.24639(2) 1.12574(2) 0.44244(2) 0.03127(11) Uani 1 1 d . . . . .
Bi10 Bi 0.41228(2) 0.89262(3) 0.95594(2) 0.03757(12) Uani 1 1 d . . . . .
Bi11 Bi 0.05542(2) 1.09336(3) 0.56333(2) 0.03784(12) Uani 1 1 d . . . . .
Bi12 Bi 0.50885(4) 0.79713(3) 0.96149(2) 0.0646(2) Uani 1 1 d . . . . .
Ti13 Ti 0.12194(10) 0.97839(12) 0.92290(5) 0.0329(5) Uani 1 1 d . . . . .
Ti14 Ti 0.11111(10) 1.02095(12) 0.28128(5) 0.0358(5) Uani 1 1 d . . . . .
Ti15 Ti -0.11678(12) 1.33027(12) 0.59742(6) 0.0455(6) Uani 1 1 d . . . . .
Ti16 Ti 0.79718(11) 1.30702(14) 0.92434(7) 0.0509(7) Uani 1 1 d . . . . .
Ti17 Ti 0.44289(11) 0.83866(14) 0.75281(6) 0.0459(7) Uani 1 1 d . . . . .
Ti18 Ti 0.36339(12) 1.36949(14) 0.55197(8) 0.0598(8) Uani 1 1 d . . . . .
O019 O 0.1679(3) 1.0306(4) 0.42083(19) 0.0279(18) Uani 1 1 d . . . . .
O01A O 0.0221(3) 0.8962(4) 0.46895(18) 0.0260(17) Uani 1 1 d . . . . .
O01B O 0.0134(4) 0.7800(4) 0.49622(19) 0.0312(18) Uani 1 1 d . . . . .
O01C O 0.3038(3) 0.7808(4) 0.97581(19) 0.0302(18) Uani 1 1 d . . . . .
O01D O -0.0411(3) 0.9935(3) 0.56233(17) 0.0209(16) Uani 1 1 d . . . . .
O01E O 0.1184(3) 0.8758(4) 0.50243(19) 0.0286(18) Uani 1 1 d . . . . .
O01F O 0.2365(3) 1.1244(4) 0.4971(2) 0.0313(19) Uani 1 1 d . . . . .
O01G O 0.4818(3) 0.9566(4) 0.92732(17) 0.0221(16) Uani 1 1 d . . . . .
O01H O 0.0685(3) 0.8927(4) 0.56788(18) 0.0239(16) Uani 1 1 d . . . . .
O01I O 0.1476(3) 1.1030(3) 0.61461(17) 0.0228(16) Uani 1 1 d . . . . .
O01J O 0.0846(3) 1.0022(3) 0.54380(17) 0.0215(16) Uani 1 1 d . . . . .
O01K O 0.2689(3) 0.8665(4) 1.01108(19) 0.0275(18) Uani 1 1 d . . . . .
O01L O 0.0653(3) 0.9921(4) 0.61580(19) 0.0261(17) Uani 1 1 d . . . . .
O01M O 0.4691(4) 1.1753(4) 0.97489(19) 0.0311(19) Uani 1 1 d . . . . .
O01N O 0.3873(3) 0.9843(4) 0.97344(17) 0.0202(15) Uani 1 1 d . . . . .
O01O O 0.3188(3) 0.9342(3) 0.89575(18) 0.0257(17) Uani 1 1 d . . . . .
O01P O 0.2174(3) 1.1434(4) 0.5615(2) 0.034(2) Uani 1 1 d . . . . .
O01Q O 0.6713(4) 1.0584(4) 0.92427(19) 0.033(2) Uani 1 1 d . . . . .
O01R O 0.1803(4) 1.1627(4) 0.45999(19) 0.0287(18) Uani 1 1 d . . . . .
O01S O 0.5503(3) 1.1399(4) 0.9264(2) 0.0292(18) Uani 1 1 d . . . . .
O01T O -0.0632(4) 0.7481(4) 0.4394(2) 0.035(2) Uani 1 1 d . . . . .
O01U O 0.0560(3) 1.1193(4) 0.41682(19) 0.0251(17) Uani 1 1 d . . . . .
O01V O 0.4021(3) 0.7680(4) 0.93040(19) 0.0254(17) Uani 1 1 d . . . . .
O01W O 0.5541(3) 1.0204(4) 0.87523(19) 0.0297(18) Uani 1 1 d . . . . .
O01X O 0.1091(4) 1.2164(4) 0.4902(2) 0.0330(19) Uani 1 1 d . . . . .
O01Y O 0.5899(3) 1.0867(4) 0.97711(17) 0.0221(16) Uani 1 1 d . . . . .
O01Z O 0.5913(3) 0.8659(4) 0.93061(18) 0.0231(16) Uani 1 1 d . . . . .
O020 O 0.5053(3) 0.8896(4) 0.97773(18) 0.0232(16) Uani 1 1 d . . . . .
O021 O 0.2045(3) 1.0134(4) 0.5254(2) 0.0290(18) Uani 1 1 d . . . . .
O022 O 0.2834(4) 0.8593(4) 0.93451(19) 0.0316(19) Uani 1 1 d . . . . .
O023 O 0.1046(3) 1.1088(4) 0.51322(18) 0.0240(17) Uani 1 1 d . . . . .
O024 O -0.1501(3) 1.0769(4) 0.5509(2) 0.0320(19) Uani 1 1 d . . . . .
O025 O 0.1498(4) 1.2063(4) 0.5878(2) 0.0330(19) Uani 1 1 d . . . . .
O026 O 0.3051(4) 1.0074(4) 1.0268(2) 0.0319(19) Uani 1 1 d . . . . .
O027 O 0.3674(3) 0.8342(4) 0.8875(2) 0.0308(19) Uani 1 1 d . . . . .
O028 O -0.0848(3) 1.0810(4) 0.62057(18) 0.0297(19) Uani 1 1 d . . . . .
O029 O 0.0222(4) 1.0881(4) 0.6386(2) 0.0309(18) Uani 1 1 d . . . . .
O02C O 0.5731(3) 0.9250(4) 0.8756(2) 0.0341(19) Uani 1 1 d . . . . .
O02D O 0.1529(4) 0.9226(4) 0.9414(2) 0.035(2) Uani 1 1 d . . . . .
O02E O 0.0712(4) 0.9716(5) 0.9596(2) 0.039(2) Uani 1 1 d . . . . .
O02F O 0.0355(4) 1.0184(4) 0.3050(2) 0.036(2) Uani 1 1 d . . . . .
O02G O 0.0286(3) 1.1876(4) 0.60777(18) 0.0287(18) Uani 1 1 d . . . . .
O02H O -0.1523(4) 1.2542(4) 0.5512(2) 0.043(2) Uani 1 1 d . . . . .
O02I O 0.1781(3) 0.8840(4) 0.98027(19) 0.0313(19) Uani 1 1 d . . . . .
O02J O 0.1792(3) 0.9696(5) 0.88722(19) 0.036(2) Uani 1 1 d . . . . .
O02K O -0.1502(5) 1.3711(5) 0.5745(2) 0.056(3) Uani 1 1 d . . . . .
O02M O -0.0941(4) 1.2712(4) 0.6169(2) 0.042(2) Uani 1 1 d . . . . .
O02N O 0.4783(3) 0.8334(4) 0.8859(2) 0.0287(18) Uani 1 1 d . . . . .
O02O O 0.1764(4) 1.0067(5) 0.2602(2) 0.036(2) Uani 1 1 d . . . . .
O02P O 0.4442(3) 1.0181(4) 0.88263(19) 0.0300(19) Uani 1 1 d . . . . .
O02Q O 0.3564(4) 1.0562(4) 0.92642(18) 0.0313(19) Uani 1 1 d . . . . .
O02S O 0.1586(4) 1.0679(4) 0.3335(2) 0.039(2) Uani 1 1 d D . . . .
O02T O -0.1870(4) 1.3051(5) 0.6216(3) 0.049(2) Uani 1 1 d . . . . .
O02U O 0.0555(4) 0.9821(5) 0.2371(2) 0.038(2) Uani 1 1 d . . . . .
O02V O -0.1069(4) 1.1847(5) 0.6319(2) 0.042(2) Uani 1 1 d . . . . .
O02W O 0.0585(3) 0.9095(4) 0.8865(2) 0.037(2) Uani 1 1 d . . . . .
O02X O 0.1073(4) 1.0427(5) 0.9118(2) 0.039(2) Uani 1 1 d . . . . .
O02Y O -0.0383(5) 1.3443(5) 0.5756(3) 0.056(3) Uani 1 1 d . . . . .
O02Z O 0.0941(4) 0.9416(4) 0.2951(2) 0.035(2) Uani 1 1 d . . . . .
O030 O 0.7378(5) 1.2131(5) 0.8989(2) 0.051(2) Uani 1 1 d . . . . .
O032 O 0.1990(4) 1.0532(4) 0.9564(2) 0.0303(18) Uani 1 1 d . . . . .
O033 O 0.2507(5) 1.1983(6) 1.1502(3) 0.058(3) Uani 1 1 d . . . . .
H033 H 0.271374 1.190224 1.134385 0.087 Uiso 1 1 calc GR . . . .
O034 O 0.2647(4) 1.1505(5) 0.9942(2) 0.048(2) Uani 1 1 d . . . . .
O035 O 0.1912(4) 1.1428(5) 0.3887(2) 0.043(2) Uani 1 1 d . . . . .
O036 O 0.4403(4) 1.2167(4) 0.9165(2) 0.042(2) Uiso 1 1 d . . . . .
O037 O 0.3994(4) 0.8756(5) 0.7907(2) 0.043(2) Uani 1 1 d . . . . .
O038 O -0.0588(4) 1.0129(5) 0.3119(2) 0.040(2) Uani 1 1 d . . . . .
O03A O 0.8653(4) 1.2453(6) 0.9980(3) 0.057(3) Uani 1 1 d . . . . .
O03B O 0.8165(4) 1.2749(5) 0.9633(3) 0.051(3) Uani 1 1 d . . . . .
O03C O 0.7243(5) 1.3089(5) 0.9509(3) 0.055(3) Uani 1 1 d . . . . .
O03D O 0.4645(5) 0.7322(5) 0.8148(2) 0.052(3) Uani 1 1 d . . . . .
O03E O 0.4285(4) 1.1274(5) 0.8721(2) 0.051(2) Uiso 1 1 d . . . . .
O03F O 0.3613(5) 1.1024(6) 0.9973(3) 0.068(3) Uani 1 1 d . U . . .
C03G C -0.2016(7) 1.3456(7) 0.5480(4) 0.052(4) Uani 1 1 d . . . . .
O03H O 0.2831(4) 1.0339(6) 1.1121(2) 0.061(3) Uani 1 1 d . . . . .
O03K O 0.3280(4) 0.8844(4) 0.82566(19) 0.038(2) Uani 1 1 d . . . . .
O03M O 0.0910(4) 0.8501(5) 0.2965(2) 0.047(2) Uani 1 1 d . . . . .
O03N O 0.8368(5) 1.3988(6) 0.9507(3) 0.063(3) Uani 1 1 d . . . . .
O03O O 0.1369(4) 1.1071(5) 0.2803(2) 0.042(2) Uani 1 1 d . . . . .
O03P O 0.1838(4) 1.3466(5) 0.5720(2) 0.047(2) Uani 1 1 d . . . . .
O03Q O 0.3455(5) 1.2298(5) 0.5997(3) 0.055(3) Uani 1 1 d . . . . .
O03R O -0.0609(7) 0.7283(7) 0.5552(3) 0.085(4) Uani 1 1 d . . . . .
O03S O 0.5198(4) 0.9180(6) 0.7826(2) 0.050(3) Uani 1 1 d . . . . .
O03T O 0.6484(4) 1.1290(5) 0.8691(2) 0.040(2) Uani 1 1 d . . . . .
O03U O 0.4866(4) 0.7203(5) 0.8851(2) 0.050(2) Uiso 1 1 d . . . . .
O03V O 0.2187(4) 0.9318(5) 0.8387(2) 0.042(2) Uani 1 1 d . . . . .
O03W O -0.0648(5) 1.4100(5) 0.6356(3) 0.061(3) Uani 1 1 d . . . . .
O03X O 0.7699(4) 1.3193(5) 0.8825(3) 0.055(3) Uani 1 1 d . . . . .
O03Y O -0.1989(4) 1.1922(5) 0.4942(2) 0.046(2) Uani 1 1 d . . . . .
O03Z O 0.3263(4) 1.2996(5) 0.5039(3) 0.053(3) Uani 1 1 d . . . . .
O041 O 0.3409(4) 1.2970(5) 0.5727(3) 0.052(3) Uani 1 1 d . . . . .
O042 O 0.4012(5) 0.6306(5) 0.8566(3) 0.059(3) Uiso 1 1 d . . . . .
O043 O 0.4446(5) 1.3738(7) 0.5553(4) 0.089(4) Uani 1 1 d . . . . .
O044 O 0.2704(4) 1.3530(5) 0.5523(3) 0.055(3) Uani 1 1 d . . . . .
O046 O 0.6660(5) 1.3411(6) 0.9861(3) 0.068(3) Uani 1 1 d . . . . .
O047 O 0.4473(4) 0.8855(5) 0.7205(2) 0.049(3) Uani 1 1 d . . . . .
O048 O 0.1909(4) 1.0380(6) 0.6572(2) 0.048(2) Uani 1 1 d . . . . .
O04A O 0.3779(5) 1.4354(6) 0.5979(3) 0.076(4) Uani 1 1 d . . . . .
O04B O 0.0292(6) 0.7764(6) 0.5922(3) 0.080(4) Uani 1 1 d . . . . .
O04C O 0.4427(7) 1.3172(7) 0.9019(3) 0.087(4) Uiso 1 1 d . . . . .
H04C H 0.450539 1.299455 0.915261 0.130 Uiso 1 1 calc GR . . . .
O04D O 0.6027(4) 1.0121(5) 0.8014(2) 0.054(3) Uani 1 1 d . . . . .
C04F C -0.1238(6) 1.2293(7) 0.6323(3) 0.039(3) Uani 1 1 d . . . . .
O04G O 0.4527(4) 0.7993(5) 0.7897(2) 0.047(2) Uani 1 1 d . . . . .
O04I O 0.8718(5) 1.3074(6) 0.9091(3) 0.068(3) Uani 1 1 d . . . . .
C04J C -0.2323(8) 1.3840(9) 0.5471(5) 0.069(5) Uani 1 1 d . . . . .
H04J H -0.220748 1.424098 0.565604 0.083 Uiso 1 1 calc R . . . .
O04K O 0.4830(4) 0.7921(6) 0.7236(2) 0.056(3) Uani 1 1 d . . . . .
O04L O 0.1185(5) 1.2768(6) 0.6875(3) 0.074(4) Uani 1 1 d . . . . .
O04M O 0.3823(5) 1.4287(5) 0.5254(3) 0.063(3) Uani 1 1 d . . . . .
O04N O 0.0584(7) 1.3892(6) 0.5633(5) 0.121(7) Uani 1 1 d . . . . .
O04P O 0.3082(4) 1.1340(6) 1.1145(2) 0.058(3) Uani 1 1 d . . . . .
C04Q C 0.2299(5) 1.0904(7) 1.1477(3) 0.033(3) Uani 1 1 d . . . . .
O04R O 0.3083(6) 1.2467(6) 0.4433(3) 0.079(4) Uani 1 1 d . . . . .
O04S O 0.3715(5) 0.9032(8) 0.5690(4) 0.083(4) Uani 1 1 d . . . . .
H04S H 0.359136 0.923225 0.559379 0.124 Uiso 1 1 calc GR . . . .
O04U O 0.3602(4) 0.7752(5) 0.7295(2) 0.053(3) Uani 1 1 d . . . . .
O04X O 0.1412(4) 0.9307(5) 0.6415(3) 0.056(3) Uani 1 1 d . . . . .
C04Y C 0.1050(6) 1.1407(8) 0.9122(4) 0.042(3) Uani 1 1 d . . . . .
H04Y H 0.073678 1.117422 0.891615 0.051 Uiso 1 1 calc R . . . .
C04Z C -0.0314(6) 1.0055(6) 0.2532(3) 0.032(3) Uani 1 1 d . . . . .
C050 C 0.1416(5) 0.8999(6) 0.9681(3) 0.027(3) Uani 1 1 d . . . . .
C051 C 0.1259(7) 1.2069(9) 0.9288(4) 0.059(4) Uani 1 1 d . . . . .
H051 H 0.106493 1.227840 0.919976 0.071 Uiso 1 1 calc R . . . .
C052 C -0.0239(8) 0.7238(9) 0.5761(4) 0.056(4) Uani 1 1 d . . . . .
C053 C -0.2051(7) 1.2696(8) 0.6437(4) 0.047(4) Uani 1 1 d . . . . .
O054 O 0.2767(4) 1.1015(6) 0.6062(3) 0.075(4) Uani 1 1 d . . . . .
C056 C 0.8652(6) 1.2694(8) 0.9744(4) 0.048(4) Uani 1 1 d . . . . .
C057 C -0.2180(7) 1.2837(7) 0.5207(4) 0.048(4) Uani 1 1 d . . . . .
C058 C 0.0514(5) 0.9293(7) 0.9775(3) 0.034(3) Uani 1 1 d . . . . .
O059 O 0.2068(5) 0.9177(5) 0.5653(3) 0.059(3) Uani 1 1 d . . . . .
C05A C 0.4242(6) 1.2133(7) 0.8557(3) 0.040(3) Uiso 1 1 d . . . . .
C05B C 0.1316(6) 1.1089(7) 0.9270(3) 0.039(3) Uani 1 1 d . . . . .
C05C C 0.2427(7) 1.3766(7) 0.5756(4) 0.048(4) Uani 1 1 d . . . . .
C05D C 0.3458(9) 1.3043(9) 1.0474(6) 0.138(4) Uiso 1 1 d D . . . .
C4BA C 0.3563(8) 1.3432(10) 1.0256(5) 0.138(4) Uiso 1 1 d DG . . . .
C118 C 0.3253(9) 1.3824(9) 1.0285(5) 0.138(4) Uiso 1 1 d G . . . .
H118 H 0.332309 1.408421 1.013899 0.166 Uiso 1 1 calc R . . . .
C117 C 0.2836(9) 1.3827(9) 1.0533(5) 0.138(4) Uiso 1 1 d G . . . .
H117 H 0.262861 1.408881 1.055282 0.166 Uiso 1 1 calc R . . . .
C3BA C 0.2731(8) 1.3438(10) 1.0752(4) 0.138(4) Uiso 1 1 d G . . . .
H3BA H 0.245271 1.343959 1.091745 0.166 Uiso 1 1 calc R . . . .
C197 C 0.3042(9) 1.3046(9) 1.0722(5) 0.138(4) Uiso 1 1 d G . . . .
H197 H 0.297129 1.278579 1.086825 0.166 Uiso 1 1 calc R . . . .
C05E C 0.6918(6) 1.1834(7) 0.8718(3) 0.035(3) Uani 1 1 d . . . . .
C05F C -0.1881(6) 1.2396(7) 0.5210(4) 0.040(3) Uani 1 1 d . . . . .
C05G C 0.1826(5) 1.1280(6) 0.3535(3) 0.034(3) Uani 1 1 d D . . . .
C05H C 0.1740(7) 1.2429(9) 0.9575(4) 0.055(4) Uani 1 1 d . . . . .
H05H H 0.188149 1.288013 0.967481 0.067 Uiso 1 1 calc R . . . .
C05I C 0.1109(6) 0.8954(7) 0.2849(3) 0.037(3) Uani 1 1 d . . . . .
C05J C -0.3016(9) 1.2979(9) 0.4910(6) 0.092(7) Uani 1 1 d . . . . .
H05J H -0.336286 1.281152 0.472840 0.110 Uiso 1 1 calc R . . . .
C05K C 0.9770(7) 1.2936(8) 0.9733(4) 0.060(4) Uani 1 1 d . . . . .
H05K H 0.976600 1.282150 0.994233 0.072 Uiso 1 1 calc R . . . .
C05L C -0.2776(9) 1.2353(12) 0.6843(5) 0.090(7) Uani 1 1 d . . . . .
H05L H -0.310226 1.238130 0.696575 0.108 Uiso 1 1 calc R . . . .
C05M C -0.0063(8) 1.4552(7) 0.6408(4) 0.051(4) Uani 1 1 d . . . . .
C05O C 0.0539(5) 0.8755(6) 0.8506(3) 0.033(3) Uani 1 1 d . . . . .
O05Q O 0.5306(9) 1.3309(10) 1.0007(6) 0.142(4) Uiso 1 1 d . U . . .
C05R C -0.0168(6) 1.0130(6) 0.2919(3) 0.030(3) Uani 1 1 d . . . . .
C05S C 0.0175(10) 1.3907(9) 0.5834(5) 0.075(5) Uani 1 1 d . . . . .
C05T C -0.2692(8) 1.2607(9) 0.4921(5) 0.067(5) Uani 1 1 d . . . . .
H05T H -0.281344 1.220247 0.473845 0.080 Uiso 1 1 calc R . . . .
C05U C 0.1734(6) 0.8467(7) 0.2469(3) 0.044(3) Uani 1 1 d . . . . .
H05U H 0.154514 0.810956 0.254720 0.053 Uiso 1 1 calc R . . . .
C05V C 0.0051(6) 0.9894(6) 0.2267(3) 0.034(3) Uani 1 1 d . . . . .
O05W O 0.2162(7) 0.7147(8) 0.8885(4) 0.097(3) Uiso 1 1 d . U . . .
C05X C 0.6907(8) 1.2663(9) 0.7887(4) 0.062(4) Uani 1 1 d . . . . .
H05X H 0.691649 1.283944 0.770280 0.074 Uiso 1 1 calc R . . . .
C05Y C 0.6506(6) 1.1749(7) 0.8109(3) 0.040(3) Uani 1 1 d . . . . .
H05Y H 0.623417 1.131290 0.807159 0.048 Uiso 1 1 calc R . . . .
O05Z O 0.3962(5) 1.2166(6) 0.7042(3) 0.074(4) Uani 1 1 d . . . . .
H05Z H 0.359558 1.209391 0.698668 0.111 Uiso 1 1 calc R . . . .
C060 C 0.1871(5) 0.9548(7) 0.2488(3) 0.032(3) Uani 1 1 d . . . . .
C061 C 0.4308(6) 1.1828(6) 0.8822(3) 0.034(3) Uiso 1 1 d . . . . .
C062 C 0.0353(8) 1.4502(7) 0.6169(4) 0.053(4) Uani 1 1 d . . . . .
C064 C -0.2815(10) 1.3609(12) 0.5176(6) 0.108(8) Uani 1 1 d . . . . .
H064 H -0.300575 1.387236 0.515635 0.130 Uiso 1 1 calc R . . . .
C065 C 0.0827(5) 0.8943(7) 0.9837(3) 0.034(3) Uani 1 1 d . . . . .
C066 C 0.9222(6) 1.2915(8) 0.9565(4) 0.054(4) Uani 1 1 d . . . . .
C068 C 0.2583(8) 1.2975(9) 0.3471(5) 0.069(5) Uani 1 1 d . . . . .
H068 H 0.286252 1.339824 0.361804 0.083 Uiso 1 1 calc R . . . .
C069 C 0.2297(11) 0.6678(12) 0.8776(6) 0.092(3) Uiso 1 1 d . U . . .
C06A C -0.0050(6) 0.9206(7) 0.9929(3) 0.038(3) Uani 1 1 d . . . . .
H06A H -0.026952 0.943884 0.990057 0.046 Uiso 1 1 calc R . . . .
C06B C -0.1778(7) 1.2316(7) 0.6500(3) 0.043(3) Uani 1 1 d . . . . .
C06C C 0.2016(7) 1.2131(9) 0.9718(4) 0.053(4) Uani 1 1 d . . . . .
H06C H 0.233340 1.237418 0.992195 0.063 Uiso 1 1 calc R . . . .
C06F C 0.1821(5) 1.1461(7) 0.9559(3) 0.033(3) Uani 1 1 d . . . . .
O06H O 0.3013(5) 0.9475(5) 0.5509(3) 0.064(3) Uani 1 1 d . . . . .
C06I C 0.1961(6) 1.0383(8) 1.1597(3) 0.046(4) Uani 1 1 d . . . . .
H06I H 0.203539 1.001433 1.151939 0.055 Uiso 1 1 calc R . . . .
C06J C 0.2413(7) 1.2450(7) 0.3595(4) 0.049(4) Uani 1 1 d . . . . .
H06J H 0.257810 1.253056 0.383345 0.059 Uiso 1 1 calc R . . . .
C06K C -0.0063(6) 0.8330(7) 0.8297(3) 0.043(3) Uani 1 1 d . . . . .
H06K H -0.041969 0.829852 0.840356 0.052 Uiso 1 1 calc R . . . .
C06L C 0.2459(6) 0.9024(8) 0.2124(3) 0.043(3) Uani 1 1 d . . . . .
H06L H 0.274850 0.903652 0.196378 0.051 Uiso 1 1 calc R . . . .
C06M C 0.5768(10) 1.4280(8) 1.0401(7) 0.145(5) Uiso 1 1 d D . . . .
C05N C 0.5564(8) 1.4494(10) 1.0150(4) 0.145(5) Uiso 1 1 d G . . . .
H05N H 0.532514 1.419492 0.992427 0.174 Uiso 1 1 calc R . . . .
C162 C 0.5717(9) 1.5155(11) 1.0236(5) 0.145(5) Uiso 1 1 d G . . . .
H162 H 0.558019 1.529868 1.006815 0.174 Uiso 1 1 calc R . . . .
C155 C 0.6073(9) 1.5602(8) 1.0574(6) 0.145(5) Uiso 1 1 d G . . . .
H155 H 0.617571 1.604471 1.063150 0.174 Uiso 1 1 calc R . . . .
C108 C 0.6277(8) 1.5388(10) 1.0825(4) 0.145(5) Uiso 1 1 d G . . . .
H108 H 0.651616 1.568697 1.105098 0.174 Uiso 1 1 calc R . . . .
C114 C 0.6125(10) 1.4727(12) 1.0739(6) 0.145(5) Uiso 1 1 d G . . . .
C06N C 0.1729(6) 0.9299(7) 0.8536(3) 0.039(3) Uani 1 1 d . . . . .
O06O O 0.3432(9) 1.2380(10) 1.0732(5) 0.135(4) Uiso 1 1 d D U . . .
O06Q O 0.2806(7) 0.6693(7) 0.8880(4) 0.094(3) Uiso 1 1 d . U . . .
C06R C 0.7121(7) 1.3540(8) 0.9708(4) 0.053(4) Uani 1 1 d . . . . .
C06T C 0.1759(6) 1.1490(8) 1.1826(3) 0.049(4) Uani 1 1 d . . . . .
H06T H 0.168617 1.185943 1.190717 0.059 Uiso 1 1 calc R . . . .
C06U C 0.1751(6) 1.1673(7) 0.3018(3) 0.043(3) Uani 1 1 d . . . . .
C06V C 0.2902(6) 0.8114(6) 0.7641(3) 0.036(3) Uani 1 1 d . . . . .
C06X C 0.2196(6) 1.1453(8) 1.1595(3) 0.043(3) Uani 1 1 d . . . . .
C070 C 0.2176(7) 0.8483(9) 0.2225(4) 0.053(4) Uani 1 1 d . . . . .
H070 H 0.227226 0.813042 0.213633 0.064 Uiso 1 1 calc R . . . .
C072 C 0.5603(15) 1.3546(11) 1.0279(9) 0.142(4) Uiso 1 1 d D . . . .
C073 C 0.0048(6) 0.8446(9) 1.0184(4) 0.054(4) Uani 1 1 d . . . . .
H073 H -0.010927 0.816196 1.031538 0.065 Uiso 1 1 calc R . . . .
C074 C 0.0612(5) 0.8544(7) 1.0046(3) 0.041(3) Uani 1 1 d . . . . .
H074 H 0.084412 0.833576 1.009552 0.049 Uiso 1 1 calc R . . . .
C075 C -0.0260(6) 0.8786(8) 1.0117(4) 0.045(4) Uani 1 1 d . . . . .
H075 H -0.063678 0.872492 1.020499 0.055 Uiso 1 1 calc R . . . .
C076 C 0.0137(8) 1.5133(8) 0.6725(5) 0.067(5) Uani 1 1 d . . . . .
H076 H -0.014348 1.517433 0.688458 0.080 Uiso 1 1 calc R . . . .
C079 C 0.2015(6) 1.1819(8) 0.3384(3) 0.050(4) Uani 1 1 d . . . . .
C07A C -0.0123(6) 0.9815(6) 0.1902(3) 0.037(3) Uani 1 1 d . . . . .
H07A H 0.011766 0.971374 0.172887 0.044 Uiso 1 1 calc R . . . .
C07B C 0.7305(8) 1.3053(8) 0.8225(4) 0.060(4) Uani 1 1 d . . . . .
H07B H 0.756769 1.349238 0.826585 0.072 Uiso 1 1 calc R . . . .
O07C O 0.0526(8) 0.7129(9) 0.6306(5) 0.117(6) Uani 1 1 d . . . . .
H07C H 0.053211 0.745707 0.627481 0.175 Uiso 1 1 calc GR . . . .
C07D C 0.3460(8) 1.4661(8) 0.6162(4) 0.066(5) Uani 1 1 d . . . . .
C07E C 0.4597(7) 0.6601(7) 0.8632(4) 0.048(3) Uiso 1 1 d . . . . .
C07F C 0.1586(6) 0.8998(7) 0.2588(3) 0.039(3) Uani 1 1 d . . . . .
C07G C 0.1073(5) 0.8835(7) 0.8339(3) 0.035(3) Uani 1 1 d . . . . .
C07H C 0.7313(7) 1.2793(8) 0.8499(4) 0.050(4) Uani 1 1 d . . . . .
C07I C 0.5007(7) 0.6338(7) 0.8427(4) 0.048(3) Uiso 1 1 d . . . . .
C07J C 0.1779(6) 0.9869(7) 0.6637(3) 0.037(3) Uani 1 1 d . . . . .
C07L C 0.3323(7) 1.2957(8) 0.4692(5) 0.059(4) Uani 1 1 d . . . . .
C07N C 0.6911(5) 1.2129(7) 0.8436(3) 0.040(3) Uani 1 1 d . . . . .
C07O C 0.0979(9) 1.5027(10) 0.6242(5) 0.081(6) Uani 1 1 d . . . . .
H07O H 0.125776 1.500397 0.607839 0.097 Uiso 1 1 calc R . . . .
C07P C -0.0127(6) 0.7966(8) 0.7944(4) 0.058(4) Uani 1 1 d . . . . .
H07P H -0.052751 0.767956 0.780895 0.069 Uiso 1 1 calc R . . . .
C07Q C 0.2311(9) 1.2835(9) 0.3113(4) 0.071(5) Uani 1 1 d . . . . .
H07Q H 0.240102 1.317508 0.302101 0.086 Uiso 1 1 calc R . . . .
C07S C 0.0987(6) 0.8471(8) 0.7985(3) 0.053(4) Uani 1 1 d . . . . .
H07S H 0.133834 0.852460 0.787030 0.064 Uiso 1 1 calc R . . . .
O07T O 0.4129(9) 1.2631(9) 1.0204(5) 0.135(4) Uiso 1 1 d . U . . .
C07U C -0.2498(8) 1.1954(10) 0.6919(4) 0.069(5) Uani 1 1 d . . . . .
H07U H -0.264203 1.171036 0.707335 0.083 Uiso 1 1 calc R . . . .
C07V C 0.3426(6) 0.8593(6) 0.7956(3) 0.036(3) Uani 1 1 d . . . . .
C C 0.3299(7) 0.8782(9) 0.5903(4) 0.057(4) Uani 1 1 d . . . . .
C07X C 0.4291(9) 1.4794(9) 0.4833(7) 0.099(8) Uani 1 1 d . . . . .
H07X H 0.440706 1.520852 0.500418 0.119 Uiso 1 1 calc R . . . .
C07Y C 0.3419(8) 0.8461(10) 0.6108(5) 0.073(6) Uani 1 1 d . . . . .
H07Y H 0.378295 0.840135 0.609123 0.088 Uiso 1 1 calc R . . . .
C07Z C 0.1904(8) 1.2190(8) 0.2891(4) 0.060(4) Uani 1 1 d . . . . .
H07Z H 0.173361 1.211078 0.265340 0.072 Uiso 1 1 calc R . . . .
O080 O 0.2947(5) 1.1718(6) 0.6611(3) 0.060(3) Uani 1 1 d . . . . .
C081 C -0.0631(6) 0.9883(7) 0.1794(3) 0.047(4) Uani 1 1 d . . . . .
H081 H -0.074599 0.981513 0.154875 0.056 Uiso 1 1 calc R . . . .
C083 C -0.1983(8) 1.1976(9) 0.6734(4) 0.059(4) Uani 1 1 d . . . . .
H083 H -0.177136 1.174281 0.677422 0.071 Uiso 1 1 calc R . . . .
C085 C 0.4925(7) 0.7419(9) 0.7240(3) 0.053(4) Uani 1 1 d . . . . .
C086 C 0.2322(5) 0.9549(7) 0.2254(3) 0.039(3) Uani 1 1 d . . . . .
H086 H 0.253117 0.991595 0.218553 0.047 Uiso 1 1 calc R . . . .
C087 C 0.3953(7) 1.4219(9) 0.4911(5) 0.069(5) Uani 1 1 d . . . . .
C088 C 0.4086(6) 1.1729(9) 0.6802(4) 0.060(5) Uani 1 1 d . . . . .
C089 C 0.2769(6) 1.0857(9) 1.1238(3) 0.048(4) Uani 1 1 d . . . . .
C08B C 0.2176(6) 1.1168(7) 0.9708(3) 0.039(3) Uani 1 1 d . . . . .
C08E C 0.5580(7) 0.9697(9) 0.7774(4) 0.049(4) Uani 1 1 d . . . . .
C08F C 0.4936(6) 0.6640(8) 0.7519(4) 0.057(4) Uani 1 1 d . . . . .
H08F H 0.486384 0.648497 0.771483 0.069 Uiso 1 1 calc R . . . .
C08G C 0.2302(6) 0.8036(6) 0.7654(3) 0.036(3) Uani 1 1 d . . . . .
H08G H 0.221436 0.826521 0.786952 0.043 Uiso 1 1 calc R . . . .
O08J O 0.000000 1.000000 0.500000 0.038(3) Uani 1 2 d S T P . .
C08K C 0.1583(7) 1.2582(7) 0.6943(4) 0.050(4) Uani 1 1 d . U . . .
C08L C 0.0394(7) 0.8018(9) 0.7783(4) 0.067(5) Uani 1 1 d . . . . .
H08L H 0.035246 0.775406 0.754312 0.081 Uiso 1 1 calc R . . . .
O08M O 0.2371(9) 0.5488(10) 0.8385(5) 0.135(6) Uiso 1 1 d . . . . .
H08M H 0.264181 0.584623 0.851758 0.203 Uiso 1 1 calc GR . . . .
C08N C 0.1941(8) 0.7293(8) 0.7050(5) 0.067(5) Uani 1 1 d . . . . .
H08N H 0.161949 0.704319 0.684813 0.080 Uiso 1 1 calc R . . . .
C08R C 0.3041(6) 0.7733(6) 0.7325(3) 0.038(3) Uani 1 1 d . . . . .
C08X C 0.5642(7) 0.6646(8) 0.8494(4) 0.055(4) Uiso 1 1 d . . . . .
H08X H 0.584644 0.704617 0.868335 0.066 Uiso 1 1 calc R . . . .
C08Y C 0.1439(6) 1.0948(10) 1.1926(3) 0.060(5) Uani 1 1 d . . . . .
H08Y H 0.114076 1.096115 1.207680 0.072 Uiso 1 1 calc R . . . .
C08Z C 0.4672(6) 0.7528(8) 0.7880(4) 0.048(4) Uani 1 1 d . . . . .
C091 C 0.1825(7) 0.7641(7) 0.7368(4) 0.050(4) Uani 1 1 d . . . . .
H091 H 0.142102 0.760511 0.738823 0.060 Uiso 1 1 calc R . . . .
C099 C 0.4129(7) 1.1796(9) 0.8186(4) 0.061(4) Uiso 1 1 d . . . . .
H099 H 0.407661 1.136569 0.809862 0.074 Uiso 1 1 calc R . . . .
C9BA C 0.2364(7) 0.8645(8) 0.6146(4) 0.058(4) Uani 1 1 d . . . . .
H9BA H 0.199056 0.868813 0.615301 0.070 Uiso 1 1 calc R . . . .
C09B C 0.3080(6) 1.1344(8) 0.6378(4) 0.047(4) Uani 1 1 d . . . . .
C09C C -0.0835(6) 1.0114(7) 0.2417(3) 0.037(3) Uani 1 1 d . . . . .
H09C H -0.109460 1.019287 0.258348 0.044 Uiso 1 1 calc R . . . .
C09E C 0.5497(4) 0.9756(5) 0.74048(18) 0.052(4) Uani 1 1 d . . . . .
C08T C 0.4954(4) 0.9340(5) 0.7146(2) 0.057(4) Uani 1 1 d G . . . .
C48 C 0.4897(4) 0.9428(6) 0.6811(2) 0.072(6) Uani 1 1 d G . . . .
H48 H 0.453367 0.914961 0.663805 0.086 Uiso 1 1 calc R . . . .
C93 C 0.5382(5) 0.9933(6) 0.6735(2) 0.097(8) Uani 1 1 d G . . . .
H93 H 0.534345 0.999182 0.651145 0.117 Uiso 1 1 calc R . . . .
C100 C 0.5924(4) 1.0349(5) 0.6994(3) 0.083(7) Uani 1 1 d G . . . .
H100 H 0.624895 1.068679 0.694352 0.100 Uiso 1 1 calc R . . . .
C43 C 0.5982(4) 1.0261(5) 0.7329(2) 0.065(5) Uani 1 1 d G . . . .
H43 H 0.634468 1.053957 0.750219 0.077 Uiso 1 1 calc R . . . .
O09H O 0.1540(6) 1.2086(6) 0.6699(3) 0.078(3) Uani 1 1 d . U . . .
C09I C -0.0977(6) 1.0055(7) 0.2052(3) 0.041(3) Uani 1 1 d . . . . .
H09I H -0.130902 1.013323 0.198297 0.049 Uiso 1 1 calc R . . . .
O09L O 0.5903(6) 1.2221(6) 0.9994(3) 0.085(4) Uani 1 1 d . U . . .
O09M O 0.3096(8) 1.0254(8) 0.4887(4) 0.115(3) Uani 1 1 d D U . . .
C33 C 0.3683(6) 1.1292(7) 0.6462(4) 0.040(3) Uani 1 1 d . . . . .
C37 C 0.2795(8) 1.4378(8) 0.6060(4) 0.062(5) Uani 1 1 d . . . . .
C42 C 0.3748(7) 1.3609(9) 0.4640(4) 0.062(5) Uani 1 1 d . . . . .
C4CA C 0.2547(7) 0.7310(7) 0.7024(4) 0.058(4) Uani 1 1 d . . . . .
H4CA H 0.261768 0.704952 0.681322 0.069 Uiso 1 1 calc R . . . .
C45 C 0.9231(7) 1.3088(9) 0.9260(4) 0.063(5) Uani 1 1 d . . . . .
C46 C 0.6499(7) 1.2013(8) 0.7828(4) 0.051(4) Uani 1 1 d . . . . .
H46 H 0.622438 1.175410 0.760742 0.061 Uiso 1 1 calc R . . . .
C47 C 0.4830(6) 0.7187(8) 0.7542(4) 0.051(4) Uani 1 1 d . . . . .
O49 O 0.2569(6) 1.1037(8) 0.7230(4) 0.099(5) Uani 1 1 d . . . . .
H49 H 0.248318 1.098541 0.701382 0.148 Uiso 1 1 calc R . . . .
C51 C 0.1529(7) 1.0389(9) 1.1820(4) 0.057(4) Uani 1 1 d . . . . .
H51 H 0.130631 1.003642 1.189735 0.068 Uiso 1 1 calc R . . . .
C52 C 0.4452(9) 1.4695(13) 0.4457(6) 0.089(7) Uani 1 1 d . . . . .
H52 H 0.469107 1.506068 0.439352 0.106 Uiso 1 1 calc R . . . .
C53 C 1.0319(7) 1.3133(10) 0.9577(5) 0.084(7) Uani 1 1 d . . . . .
H53 H 1.068022 1.312804 0.967234 0.101 Uiso 1 1 calc R . . . .
C54 C 0.3905(8) 1.3574(10) 0.4285(5) 0.082(6) Uani 1 1 d . . . . .
H54 H 0.375137 1.316769 0.409979 0.098 Uiso 1 1 calc R . . . .
C55 C -0.2590(8) 1.2697(9) 0.6599(4) 0.063(4) Uani 1 1 d . . . . .
H55 H -0.280542 1.291761 0.654482 0.076 Uiso 1 1 calc R . . . .
C56 C 0.5140(8) 0.6309(9) 0.7225(5) 0.076(6) Uani 1 1 d . . . . .
H56 H 0.520320 0.594570 0.721701 0.091 Uiso 1 1 calc R . . . .
C58 C 0.4685(9) 0.5691(9) 0.8151(5) 0.071(5) Uiso 1 1 d . . . . .
C61 C 0.5998(10) 0.6376(10) 0.8285(5) 0.083(6) Uiso 1 1 d . . . . .
H61 H 0.643542 0.660458 0.833376 0.100 Uiso 1 1 calc R . . . .
C62 C 0.4302(8) 1.2773(9) 0.8661(5) 0.065(4) Uiso 1 1 d . . . . .
C63 C 0.0718(10) 1.5611(9) 0.6794(5) 0.080(6) Uani 1 1 d . . . . .
H63 H 0.084691 1.598752 0.699887 0.096 Uiso 1 1 calc R . . . .
C65 C 0.5140(7) 0.7095(10) 0.6943(4) 0.069(6) Uani 1 1 d . . . . .
H65 H 0.521389 0.723821 0.674328 0.082 Uiso 1 1 calc R . . . .
O66 O 0.4072(7) 0.5362(7) 0.8089(4) 0.096(4) Uiso 1 1 d . . . . .
C71 C 0.3733(6) 1.2766(9) 0.5883(5) 0.074(5) Uani 1 1 d D . . . .
C72 C 1.0316(9) 1.3336(13) 0.9277(7) 0.104(8) Uani 1 1 d . . . . .
H72 H 1.069335 1.351601 0.919297 0.125 Uiso 1 1 calc R . . . .
C76 C 0.4266(9) 1.4109(11) 0.4211(6) 0.097(8) Uani 1 1 d . . . . .
H76 H 0.438980 1.406723 0.398242 0.116 Uiso 1 1 calc R . . . .
C78 C 0.3771(9) 1.5222(10) 0.6432(5) 0.083(6) Uani 1 1 d . . . . .
H78 H 0.420505 1.538774 0.649642 0.100 Uiso 1 1 calc R . . . .
C79 C 0.4279(10) 1.3076(12) 0.8403(6) 0.094(6) Uiso 1 1 d . . . . .
H79 H 0.433042 1.350609 0.847942 0.113 Uiso 1 1 calc R . . . .
C80 C 0.5240(7) 0.6573(9) 0.6947(5) 0.077(7) Uani 1 1 d . . . . .
H80 H 0.538661 0.637893 0.674646 0.092 Uiso 1 1 calc R . . . .
C81 C 0.2460(10) 1.4688(10) 0.6253(5) 0.084(6) Uani 1 1 d . . . . .
H81 H 0.202475 1.450981 0.618759 0.101 Uiso 1 1 calc R . . . .
C83 C 0.5719(11) 0.5790(11) 0.8013(6) 0.096(7) Uiso 1 1 d . . . . .
H83 H 0.595939 0.562501 0.786631 0.115 Uiso 1 1 calc R . . . .
O84 O 0.6408(10) 1.4702(10) 1.1023(5) 0.157(7) Uiso 1 1 d . . . . .
H84 H 0.615370 1.458944 1.115879 0.235 Uiso 1 1 calc R . . . .
C5CA C 0.0027(7) 0.6601(6) 0.6091(5) 0.128(4) Uani 1 1 d . . . . .
C134 C -0.0118(7) 0.5988(8) 0.6115(5) 0.128(4) Uani 1 1 d G . . . .
H134 H 0.012034 0.594794 0.629140 0.154 Uiso 1 1 calc R . . . .
C150 C -0.0618(7) 0.5434(6) 0.5874(5) 0.128(4) Uani 1 1 d G . . . .
H150 H -0.071464 0.502323 0.588996 0.154 Uiso 1 1 calc R . . . .
C160 C -0.0974(6) 0.5493(6) 0.5610(4) 0.128(4) Uani 1 1 d G . . . .
H160 H -0.130825 0.512252 0.544896 0.154 Uiso 1 1 calc R . . . .
C161 C -0.0829(7) 0.6107(8) 0.5586(5) 0.128(4) Uani 1 1 d G . . . .
H161 H -0.106689 0.614652 0.540938 0.154 Uiso 1 1 calc R . . . .
C055 C -0.0329(7) 0.6661(6) 0.5827(5) 0.128(4) Uani 1 1 d G . . . .
C91 C 0.3850(7) 1.0856(9) 0.6233(5) 0.063(5) Uani 1 1 d . . . . .
H91 H 0.358324 1.057748 0.601117 0.076 Uiso 1 1 calc R . . . .
C95 C 0.5099(11) 0.5453(13) 0.7958(6) 0.105(7) Uiso 1 1 d . . . . .
H95 H 0.491839 0.503393 0.778344 0.126 Uiso 1 1 calc R . . . .
C98 C 0.9791(7) 1.3284(10) 0.9103(5) 0.079(6) Uani 1 1 d . . . . .
H98 H 0.979278 1.337398 0.888554 0.094 Uiso 1 1 calc R . . . .
C99 C 0.4659(9) 1.1695(11) 0.6879(5) 0.082(6) Uani 1 1 d . . . . .
H99 H 0.494331 1.199042 0.709198 0.098 Uiso 1 1 calc R . . . .
C101 C 0.3468(12) 1.5556(11) 0.6614(6) 0.104(8) Uani 1 1 d . . . . .
H101 H 0.370668 1.597437 0.678191 0.124 Uiso 1 1 calc R . . . .
C103 C 0.2634(5) 1.0534(6) 0.7609(2) 0.075(6) Uani 1 1 d . . . . .
H103 H 0.288068 1.093864 0.778683 0.090 Uiso 1 1 calc R . . . .
C106 C 0.2488(5) 0.9961(8) 0.7685(2) 0.103(10) Uani 1 1 d G . . . .
H106 H 0.263752 0.998225 0.791476 0.124 Uiso 1 1 calc R . . . .
C128 C 0.2118(6) 0.9355(6) 0.7419(3) 0.102(9) Uani 1 1 d G . . . .
H128 H 0.202092 0.897177 0.747065 0.122 Uiso 1 1 calc R . . . .
C09G C 0.1895(4) 0.9323(4) 0.7077(3) 0.063(5) Uani 1 1 d G . . . .
H09G H 0.164748 0.891766 0.689861 0.076 Uiso 1 1 calc R . . . .
C06Y C 0.2040(4) 0.9896(4) 0.70000(18) 0.032(3) Uani 1 1 d G . . . .
C098 C 0.2410(4) 1.0501(4) 0.7266(3) 0.048(4) Uani 1 1 d G . . . .
C107 C 0.4095(9) 1.2124(11) 0.7941(6) 0.086(6) Uiso 1 1 d . . . . .
H107 H 0.400534 1.189031 0.769083 0.103 Uiso 1 1 calc R . . . .
C109 C 0.7333(6) 1.4697(7) 0.9910(4) 0.112(8) Uani 1 1 d . . . . .
H109 H 0.694213 1.457500 0.998661 0.134 Uiso 1 1 calc R . . . .
C41 C 0.7542(5) 1.4227(5) 0.9754(3) 0.065(5) Uani 1 1 d G . . . .
C077 C 0.8126(5) 1.4410(6) 0.9640(4) 0.077(6) Uani 1 1 d G . . . .
C86 C 0.8500(6) 1.5063(7) 0.9682(4) 0.120(10) Uani 1 1 d G . . . .
H86 H 0.889047 1.518516 0.960549 0.145 Uiso 1 1 calc R . . . .
C124 C 0.8290(8) 1.5533(5) 0.9838(5) 0.20(2) Uani 1 1 d G . . . .
H124 H 0.854047 1.597015 0.986599 0.238 Uiso 1 1 calc R . . . .
C126 C 0.7707(9) 1.5350(6) 0.9952(5) 0.174(17) Uani 1 1 d G . . . .
H126 H 0.756630 1.566508 1.005655 0.209 Uiso 1 1 calc R . . . .
C110 C 0.4181(10) 1.2731(12) 0.8045(6) 0.094(6) Uiso 1 1 d . . . . .
H110 H 0.417497 1.292540 0.787063 0.113 Uiso 1 1 calc R . . . .
C112 C 0.4741(6) 1.3474(10) 0.5711(6) 0.151(5) Uani 1 1 d . . . . .
C60 C 0.4433(4) 1.3024(10) 0.5884(6) 0.151(5) Uani 1 1 d DG . . . .
C122 C 0.4760(6) 1.2761(9) 0.6033(6) 0.151(5) Uani 1 1 d G . . . .
H122 H 0.455392 1.246033 0.614864 0.182 Uiso 1 1 calc R . . . .
C0AA C 0.5394(6) 1.2947(9) 0.6010(6) 0.151(5) Uani 1 1 d G . . . .
H0AA H 0.561276 1.277090 0.610995 0.182 Uiso 1 1 calc R . . . .
C0BA C 0.5702(4) 1.3397(9) 0.5837(6) 0.151(5) Uani 1 1 d G . . . .
H0BA H 0.612625 1.352106 0.582180 0.182 Uiso 1 1 calc R . . . .
C130 C 0.5375(6) 1.3660(9) 0.5688(6) 0.151(5) Uani 1 1 d G . . . .
H130 H 0.558089 1.396066 0.557235 0.182 Uiso 1 1 calc R . . . .
C113 C 0.2797(16) 1.5303(13) 0.6563(6) 0.138(11) Uani 1 1 d . . . . .
H113 H 0.259064 1.551093 0.671350 0.166 Uiso 1 1 calc R . . . .
C138 C 0.4382(11) 1.0798(14) 0.6307(7) 0.109(8) Uani 1 1 d . . . . .
H138 H 0.447178 1.048252 0.614200 0.131 Uiso 1 1 calc R . . . .
C144 C 0.4795(10) 1.1223(15) 0.6637(8) 0.119(9) Uani 1 1 d . . . . .
H144 H 0.516060 1.118834 0.669372 0.143 Uiso 1 1 calc R . . . .
C173 C 0.1151(10) 1.5533(10) 0.6538(6) 0.091(7) Uani 1 1 d . . . . .
H173 H 0.156401 1.585845 0.659120 0.109 Uiso 1 1 calc R . . . .
C8DA C 0.2771(6) 0.8887(7) 0.5921(3) 0.040(3) Uani 1 1 d . . . . .
O0AA O 0.1612(13) 1.3711(12) 0.7462(7) 0.231(14) Uani 1 1 d . . . . .
H0AB H 0.126078 1.340708 0.737102 0.346 Uiso 1 1 calc R . . . .
C8AA C 0.2860(7) 1.3675(9) 0.7937(4) 0.125(4) Uani 1 1 d . . . . .
H8AA H 0.313353 1.392042 0.815895 0.150 Uiso 1 1 calc R . . . .
C88 C 0.2907(7) 1.3134(9) 0.7700(5) 0.125(4) Uani 1 1 d G . . . .
H88 H 0.321340 1.301684 0.776360 0.150 Uiso 1 1 calc R . . . .
C9AA C 0.2498(9) 1.2768(8) 0.7368(4) 0.125(4) Uani 1 1 d G U . . .
H9AA H 0.253016 1.240583 0.720924 0.150 Uiso 1 1 calc R . . . .
C36 C 0.2041(8) 1.2943(9) 0.7272(4) 0.125(4) Uani 1 1 d G U . . .
C68 C 0.1993(7) 1.3485(10) 0.7509(5) 0.125(4) Uani 1 1 d G U . . .
C127 C 0.2402(9) 1.3851(8) 0.7841(4) 0.125(4) Uani 1 1 d G U . . .
H127 H 0.237040 1.421299 0.799992 0.150 Uiso 1 1 calc R . . . .
C8BA C 0.2596(7) 0.9206(6) 0.5684(4) 0.045(3) Uani 1 1 d . . . . .
C0CA C 0.2506(9) 0.8336(9) 0.6364(4) 0.070(5) Uani 1 1 d . . . . .
H0CA H 0.224564 0.820569 0.652923 0.084 Uiso 1 1 calc R . . . .
C1CA C 0.3034(10) 0.8223(11) 0.6335(4) 0.080(6) Uani 1 1 d . . . . .
H1CA H 0.312119 0.799266 0.646685 0.096 Uiso 1 1 calc R . . . .
O37 O 0.5804(9) 1.3439(10) 1.0577(5) 0.142(4) Uiso 1 1 d . . . . .
C39 C 0.3272(10) 1.0344(13) 0.4594(6) 0.111(4) Uani 1 1 d D U . . .
C4DA C 0.3956(11) 1.0452(13) 0.4598(7) 0.119(4) Uani 1 1 d D U . . .
O2DA O 0.2957(8) 1.0394(8) 0.4352(4) 0.116(3) Uani 1 1 d D U . . .
O44 O 0.3934(9) 1.3531(11) 1.0026(5) 0.158(7) Uiso 1 1 d D . . . .
H44 H 0.390514 1.317896 0.988970 0.236 Uiso 1 1 calc R . . . .
C5DA C 0.3716(13) 1.2537(13) 1.0475(7) 0.135(4) Uiso 1 1 d D . . . .
C498 C 0.0727(6) 0.5567(9) 0.8142(5) 0.115(2) Uiso 1 1 d . U . . .
H498 H 0.035206 0.558053 0.808016 0.138 Uiso 1 1 calc R . . . .
C178 C 0.0820(7) 0.5021(7) 0.7959(4) 0.115(2) Uiso 1 1 d G . . . .
H178 H 0.050804 0.466968 0.777470 0.138 Uiso 1 1 calc R . . . .
C146 C 0.1381(8) 0.5001(7) 0.8052(4) 0.115(2) Uiso 1 1 d G . . . .
H146 H 0.144306 0.463575 0.792994 0.138 Uiso 1 1 calc R . . . .
C115 C 0.1847(6) 0.5526(9) 0.8328(5) 0.115(2) Uiso 1 1 d G . . . .
C09F C 0.1754(7) 0.6072(7) 0.8511(4) 0.115(2) Uiso 1 1 d G U . . .
C97 C 0.1194(8) 0.6092(7) 0.8418(4) 0.115(2) Uiso 1 1 d G . . . .
H97 H 0.113113 0.645745 0.854088 0.138 Uiso 1 1 calc R . . . .
O24 O 0.500000 1.000000 1.000000 0.032(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Bi04 3.5533(6) . ?
Bi01 Bi04 3.5988(7) 2_576 ?
Bi01 Bi11 3.6715(7) . ?
Bi01 Bi11 3.6286(6) 2_576 ?
Bi01 O01A 2.527(7) . ?
Bi01 O01D 2.238(7) . ?
Bi01 O01J 2.375(7) . ?
Bi01 O01U 2.502(7) 2_576 ?
Bi01 O023 2.379(7) 2_576 ?
Bi01 O08J 2.5411(5) . ?
Bi02 O01Z 2.160(7) 2_677 ?
Bi02 O026 2.222(8) . ?
Bi02 O03F 2.092(8) . ?
Bi02 O04P 2.683(8) . ?
Bi02 O06O 2.71(2) . ?
Bi03 Bi0G 3.6031(6) 2_677 ?
Bi03 O01K 2.131(7) . ?
Bi03 O01Q 2.164(7) 2_677 ?
Bi03 O026 2.087(8) . ?
Bi03 O02I 2.690(7) . ?
Bi03 O03H 2.649(9) . ?
Bi04 Bi11 3.6261(7) . ?
Bi04 Bi11 3.6395(7) 2_576 ?
Bi04 O01A 2.328(7) . ?
Bi04 O01D 2.487(7) 2_576 ?
Bi04 O01J 2.240(6) . ?
Bi04 O021 2.624(7) . ?
Bi04 O023 2.448(8) . ?
Bi04 O024 2.633(8) 2_576 ?
Bi04 O08J 2.5162(4) . ?
Bi05 Bi09 3.5697(6) . ?
Bi05 Bi0B 3.6971(7) . ?
Bi05 Bi0I 3.6153(6) . ?
Bi05 O01G 2.100(6) . ?
Bi05 O01W 2.254(8) . ?
Bi05 O02C 2.290(7) . ?
Bi05 O02N 2.400(8) . ?
Bi05 O02P 2.598(8) . ?
Bi06 Bi0B 3.6952(6) . ?
Bi06 Bi0M 3.6006(6) . ?
Bi06 O01O 2.134(7) . ?
Bi06 O02P 2.096(7) . ?
Bi06 O02Q 2.164(7) . ?
Bi06 O03E 2.674(10) . ?
Bi06 O03K 2.674(9) . ?
Bi07 Bi0E 3.5806(6) . ?
Bi07 Bi0K 3.5653(7) . ?
Bi07 O019 2.305(7) 2_576 ?
Bi07 O01D 2.102(7) . ?
Bi07 O028 2.167(8) . ?
Bi07 O029 2.380(8) . ?
Bi08 Bi0M 3.6405(6) . ?
Bi08 O01O 2.131(7) . ?
Bi08 O022 2.169(7) . ?
Bi08 O027 2.096(7) . ?
Bi08 O03K 2.675(8) . ?
Bi08 O05W 2.731(16) . ?
Bi09 O01Q 2.119(7) . ?
Bi09 O01W 2.114(7) . ?
Bi09 O02C 2.115(8) . ?
Bi09 O03H 2.711(10) 2_677 ?
Bi09 O03T 2.702(9) . ?
Bi09 O04D 2.684(8) . ?
Bi0A Bi0H 3.4690(6) . ?
Bi0A O01I 2.157(7) . ?
Bi0A O01L 2.154(7) . ?
Bi0A O029 2.105(8) . ?
Bi0A O038 2.675(9) 2_576 ?
Bi0A O048 2.735(9) . ?
Bi0A O09H 2.593(13) . ?
Bi0B O01S 2.110(7) . ?
Bi0B O01W 2.143(8) . ?
Bi0B O02P 2.154(8) . ?
Bi0B O03E 2.723(10) . ?
Bi0B O03T 2.709(8) . ?
Bi0C Bi0T 3.6179(7) . ?
Bi0C Bi0Z 3.5595(6) . ?
Bi0C O01F 2.269(8) . ?
Bi0C O01P 2.363(9) . ?
Bi0C O01R 2.284(7) . ?
Bi0C O01X 2.647(8) . ?
Bi0C O023 2.096(7) . ?
Bi0C O025 2.719(8) . ?
Bi0D Bi0H 3.5390(6) . ?
Bi0D O01H 2.147(7) . ?
Bi0D O01L 2.138(8) . ?
Bi0D O01U 2.194(7) 2_576 ?
Bi0D O04B 2.697(12) . ?
Bi0D O04X 2.526(9) . ?
Bi0E O028 2.123(7) . ?
Bi0E O029 2.159(8) . ?
Bi0E O02G 2.124(7) . ?
Bi0F Bi0W 3.6127(7) 2_677 ?
Bi0F Bi0W 3.6158(6) . ?
Bi0F Bi10 3.6266(7) . ?
Bi0F Bi10 3.6325(7) 2_677 ?
Bi0F O01G 2.352(7) . ?
Bi0F O01N 2.545(7) . ?
Bi0F O01S 2.528(8) . ?
Bi0F O01Y 2.267(7) . ?
Bi0F O020 2.381(6) 2_677 ?
Bi0F O24 2.5649(5) . ?
Bi0G Bi0L 3.5821(6) 2_677 ?
Bi0G O01C 2.362(7) 2_677 ?
Bi0G O01K 2.208(8) 2_677 ?
Bi0G O01Q 2.399(8) . ?
Bi0G O01Y 2.094(7) . ?
Bi0H O01H 2.402(7) . ?
Bi0H O01I 2.317(7) . ?
Bi0H O01J 2.153(7) . ?
Bi0H O01L 2.300(7) . ?
Bi0H O021 2.689(7) . ?
Bi0H O048 2.728(8) . ?
Bi0I O01Z 2.133(6) . ?
Bi0I O02C 2.147(9) . ?
Bi0I O02N 2.109(7) . ?
Bi0I O03U 2.684(10) . ?
Bi0J Bi0U 3.5918(6) . ?
Bi0J Bi0V 3.5899(7) . ?
Bi0J O01A 2.109(8) . ?
Bi0J O01B 2.263(8) . ?
Bi0J O01E 2.340(7) . ?
Bi0J O01T 2.310(8) . ?
Bi0J O024 2.743(8) 2_576 ?
Bi0J O02G 2.713(8) 2_576 ?
Bi0K O019 2.157(8) 2_576 ?
Bi0K O024 2.092(8) . ?
Bi0K O028 2.170(7) . ?
Bi0K O02V 2.647(9) . ?
Bi0K O2DA 2.711(16) 2_576 ?
Bi0L O01C 2.152(8) . ?
Bi0L O01K 2.136(7) . ?
Bi0L O022 2.140(8) . ?
Bi0L O02I 2.734(8) . ?
Bi0L O03A 2.728(9) 2_677 ?
Bi0L O05W 2.759(14) . ?
Bi0M O01N 2.079(7) . ?
Bi0M O01O 2.212(7) . ?
Bi0M O022 2.490(8) . ?
Bi0M O02Q 2.329(8) . ?
Bi0M O03F 2.720(13) . ?
Bi0N O01T 2.108(8) 2_576 ?
Bi0N O025 2.124(8) . ?
Bi0N O02G 2.144(8) . ?
Bi0N O03P 2.756(9) . ?
Bi0O O01R 2.124(8) . ?
Bi0O O01U 2.124(7) . ?
Bi0O O01X 2.144(8) . ?
Bi0O O03R 2.752(12) 2_576 ?
Bi0P Bi12 3.6721(8) 2_677 ?
Bi0P O01M 2.148(8) . ?
Bi0P O02Q 2.108(7) . ?
Bi0P O036 2.697(9) . ?
Bi0P O03F 2.117(10) . ?
Bi0Q O01E 2.125(7) . ?
Bi0Q O021 2.146(8) . ?
Bi0Q O024 2.209(8) 2_576 ?
Bi0Q O09M 2.594(17) . ?
Bi0R O01C 2.098(8) . ?
Bi0R O01V 2.144(7) . ?
Bi0R O06Q 2.659(14) . ?
Bi0R O09L 2.109(10) 2_677 ?
Bi0R O37 2.74(2) 2_677 ?
Bi0S Bi12 3.6641(7) 2_677 ?
Bi0S O01M 2.129(8) . ?
Bi0S O01S 2.212(8) . ?
Bi0S O05Q 2.63(2) . ?
Bi0S O09L 2.084(10) . ?
Bi0T O01F 2.139(8) . ?
Bi0T O01P 2.101(8) . ?
Bi0T O021 2.125(8) . ?
Bi0T O054 2.661(9) . ?
Bi0T O09M 2.639(17) . ?
Bi0U O01B 2.159(7) . ?
Bi0U O01E 2.109(8) . ?
Bi0U O01H 2.136(7) . ?
Bi0U O059 2.613(10) . ?
Bi0V O01B 2.123(8) . ?
Bi0V O01T 2.107(8) . ?
Bi0V O01X 2.114(8) 2_576 ?
Bi0V O03P 2.722(9) 2_576 ?
Bi0V O03R 2.729(11) . ?
Bi0W Bi10 3.6343(7) . ?
Bi0W Bi10 3.5986(7) 2_677 ?
Bi0W O01G 2.526(7) 2_677 ?
Bi0W O01N 2.293(6) . ?
Bi0W O01Y 2.467(8) 2_677 ?
Bi0W O01Z 2.655(7) 2_677 ?
Bi0W O020 2.302(8) 2_677 ?
Bi0W O026 2.548(7) . ?
Bi0W O24 2.5464(5) . ?
Bi0X O01I 2.140(7) . ?
Bi0X O01P 2.119(7) . ?
Bi0X O025 2.206(8) . ?
Bi0X O080 2.703(11) . ?
Bi0X O09H 2.658(12) . ?
Bi0Y O01V 2.132(7) . ?
Bi0Y O027 2.204(8) . ?
Bi0Y O02N 2.099(7) . ?
Bi0Y O03U 2.714(10) . ?
Bi0Y O06Q 2.728(14) . ?
Bi0Z O019 2.142(7) . ?
Bi0Z O01F 2.146(7) . ?
Bi0Z O01R 2.120(8) . ?
Bi0Z O035 2.658(9) . ?
Bi0Z O04R 2.627(12) . ?
Bi0Z O2DA 2.707(17) . ?
Bi10 O01G 2.297(7) . ?
Bi10 O01N 2.404(7) . ?
Bi10 O01V 2.736(8) . ?
Bi10 O01Y 2.500(6) 2_677 ?
Bi10 O020 2.377(7) . ?
Bi10 O027 2.559(7) . ?
Bi10 O24 2.5680(5) . ?
Bi11 O01A 2.338(7) 2_576 ?
Bi11 O01D 2.513(7) . ?
Bi11 O01J 2.458(7) . ?
Bi11 O023 2.332(7) . ?
Bi11 O025 2.553(8) . ?
Bi11 O02G 2.702(7) . ?
Bi11 O08J 2.6203(5) . ?
Bi12 O01M 2.342(7) 2_677 ?
Bi12 O01V 2.497(7) . ?
Bi12 O01Z 2.559(7) . ?
Bi12 O020 2.140(7) . ?
Ti13 O02D 2.047(9) . ?
Ti13 O02E 1.882(8) . ?
Ti13 O02J 1.982(7) . ?
Ti13 O02W 1.849(8) . ?
Ti13 O02X 1.868(10) . ?
Ti13 O032 2.002(8) . ?
Ti14 O02F 2.013(8) . ?
Ti14 O02O 1.868(8) . ?
Ti14 O02S 2.030(8) . ?
Ti14 O02U 1.863(8) . ?
Ti14 O02Z 2.003(9) . ?
Ti14 O03O 1.898(10) . ?
Ti15 O02H 1.982(8) . ?
Ti15 O02K 1.869(11) . ?
Ti15 O02M 2.023(10) . ?
Ti15 O02T 1.890(10) . ?
Ti15 O02Y 1.996(11) . ?
Ti15 O03W 1.899(10) . ?
Ti16 O030 1.992(11) . ?
Ti16 O03B 2.010(10) . ?
Ti16 O03C 2.035(11) . ?
Ti16 O03N 1.903(12) . ?
Ti16 O03X 1.880(10) . ?
Ti16 O04I 1.868(11) . ?
Ti17 O037 2.006(8) . ?
Ti17 O03S 1.991(10) . ?
Ti17 O047 1.892(10) . ?
Ti17 O04G 1.989(10) . ?
Ti17 O04K 1.890(10) . ?
Ti17 O04U 1.892(10) . ?
Ti18 O03Z 1.968(10) . ?
Ti18 O041 2.001(10) . ?
Ti18 O043 1.878(12) . ?
Ti18 O044 2.069(10) . ?
Ti18 O04A 1.897(12) . ?
Ti18 O04M 1.904(12) . ?
O02D C050 1.288(14) . ?
O02E C058 1.325(16) . ?
O02F C05R 1.270(14) . ?
O02H C05F 1.299(15) . ?
O02I C050 1.216(13) . ?
O02J C06N 1.321(15) . ?
O02K C03G 1.364(17) . ?
O02M C04F 1.282(16) . ?
O02O C060 1.312(15) . ?
O02S C05G 1.270(12) . ?
O02T C053 1.337(17) . ?
O02U C05V 1.345(15) . ?
O02V C04F 1.276(16) . ?
O02W C05O 1.360(13) . ?
O02X C05B 1.356(16) . ?
O02Y C05S 1.28(2) . ?
O02Z C05I 1.278(16) . ?
O030 C05E 1.287(15) . ?
O032 C08B 1.315(16) . ?
O033 C06X 1.336(17) . ?
O034 C08B 1.220(14) . ?
O035 C05G 1.294(13) . ?
O036 C061 1.291(14) . ?
O037 C07V 1.269(15) . ?
O038 C05R 1.271(13) . ?
O03A C056 1.219(17) . ?
O03B C056 1.292(17) . ?
O03C C06R 1.266(19) . ?
O03D C08Z 1.270(18) . ?
O03E C061 1.235(15) . ?
C03G C04J 1.39(2) . ?
C03G C057 1.420(19) . ?
O03H C089 1.251(19) . ?
O03K C07V 1.267(14) . ?
O03M C05I 1.214(16) . ?
O03N C077 1.333(16) . ?
O03O C06U 1.320(16) . ?
O03P C05C 1.256(16) . ?
O03Q C71 1.25(2) . ?
O03R C052 1.238(19) . ?
O03S C08E 1.269(18) . ?
O03T C05E 1.247(15) . ?
O03U C07E 1.292(17) . ?
O03V C06N 1.228(15) . ?
O03W C05M 1.318(18) . ?
O03X C07H 1.362(16) . ?
O03Y C05F 1.209(16) . ?
O03Z C07L 1.336(18) . ?
O041 C71 1.289(19) . ?
O042 C07E 1.242(16) . ?
O043 C112 1.357(17) . ?
O044 C05C 1.257(17) . ?
O046 C06R 1.220(17) . ?
O047 C08T 1.328(12) . ?
O048 C07J 1.232(16) . ?
O04A C07D 1.33(2) . ?
O04B C052 1.32(2) . ?
O04C C62 1.370(19) . ?
O04D C08E 1.230(17) . ?
C04F C06B 1.474(17) . ?
O04G C08Z 1.276(18) . ?
O04I C45 1.350(19) . ?
C04J C064 1.42(2) . ?
O04K C085 1.312(19) . ?
O04L C08K 1.249(19) . ?
O04M C087 1.347(19) . ?
O04N C05S 1.26(2) . ?
O04P C089 1.25(2) . ?
C04Q C06I 1.39(2) . ?
C04Q C06X 1.375(19) . ?
C04Q C089 1.478(16) . ?
O04R C07L 1.189(19) . ?
O04S C 1.360(19) . ?
O04U C08R 1.317(16) . ?
O04X C07J 1.264(16) . ?
C04Y C051 1.37(2) . ?
C04Y C05B 1.394(18) . ?
C04Z C05R 1.476(15) . ?
C04Z C05V 1.420(16) . ?
C04Z C09C 1.377(17) . ?
C050 C065 1.501(14) . ?
C051 C05H 1.36(2) . ?
C052 C055 1.407(19) . ?
C053 C06B 1.38(2) . ?
C053 C55 1.433(19) . ?
O054 C09B 1.254(17) . ?
C056 C066 1.499(18) . ?
C057 C05F 1.493(19) . ?
C057 C05T 1.42(2) . ?
C058 C065 1.390(18) . ?
C058 C06A 1.434(15) . ?
O059 C8BA 1.222(16) . ?
C05A C061 1.467(18) . ?
C05A C099 1.378(19) . ?
C05A C62 1.40(2) . ?
C05B C06F 1.391(17) . ?
C05C C37 1.46(2) . ?
C05D C4BA 1.3900 . ?
C05D C197 1.3900 . ?
C05D C5DA 1.561(17) . ?
C4BA C118 1.3900 . ?
C4BA O44 1.266(15) . ?
C118 C117 1.3900 . ?
C117 C3BA 1.3900 . ?
C3BA C197 1.3900 . ?
C05E C07N 1.475(17) . ?
C05G C079 1.475(19) . ?
C05H C06C 1.36(2) . ?
C05I C07F 1.521(16) . ?
C05J C05T 1.40(2) . ?
C05J C064 1.41(3) . ?
C05K C066 1.42(2) . ?
C05K C53 1.41(2) . ?
C05L C07U 1.45(3) . ?
C05L C55 1.40(3) . ?
C05M C062 1.38(2) . ?
C05M C076 1.44(2) . ?
C05O C06K 1.405(17) . ?
C05O C07G 1.398(16) . ?
O05Q C072 1.10(3) . ?
C05S C062 1.50(2) . ?
C05U C070 1.419(17) . ?
C05U C07F 1.400(19) . ?
C05V C07A 1.404(16) . ?
O05W C069 1.24(2) . ?
C05X C07B 1.40(2) . ?
C05X C46 1.39(2) . ?
C05Y C07N 1.372(18) . ?
C05Y C46 1.417(19) . ?
O05Z C088 1.31(2) . ?
C060 C07F 1.381(19) . ?
C060 C086 1.414(15) . ?
C062 C07O 1.44(2) . ?
C065 C074 1.379(18) . ?
C066 C45 1.36(2) . ?
C068 C06J 1.38(2) . ?
C068 C07Q 1.40(2) . ?
C069 O06Q 1.25(2) . ?
C069 C09F 1.52(2) . ?
C06A C075 1.348(19) . ?
C06B C083 1.36(2) . ?
C06C C06F 1.39(2) . ?
C06F C08B 1.496(18) . ?
O06H C8BA 1.271(17) . ?
C06I C51 1.355(19) . ?
C06J C079 1.37(2) . ?
C06K C07P 1.349(19) . ?
C06L C070 1.37(2) . ?
C06L C086 1.375(19) . ?
C06M C05N 1.3900 . ?
C06M C114 1.3900 . ?
C06M C072 1.538(18) . ?
C05N C162 1.3900 . ?
C162 C155 1.3900 . ?
C155 C108 1.3900 . ?
C108 C114 1.3900 . ?
C114 O84 1.31(2) . ?
C06N C07G 1.494(17) . ?
O06O C5DA 1.276(17) . ?
C06R C41 1.473(18) . ?
C06T C06X 1.393(17) . ?
C06T C08Y 1.38(2) . ?
C06U C079 1.421(17) . ?
C06U C07Z 1.38(2) . ?
C06V C07V 1.502(17) . ?
C06V C08G 1.355(17) . ?
C06V C08R 1.426(17) . ?
C072 O37 1.37(3) . ?
C073 C074 1.401(17) . ?
C073 C075 1.37(2) . ?
C076 C63 1.33(2) . ?
C07A C081 1.351(18) . ?
C07B C07H 1.38(2) . ?
O07C C5CA 1.329(18) . ?
C07D C37 1.42(2) . ?
C07D C78 1.32(2) . ?
C07E C07I 1.48(2) . ?
C07G C07S 1.343(16) . ?
C07H C07N 1.41(2) . ?
C07I C08X 1.35(2) . ?
C07I C58 1.45(2) . ?
C07J C06Y 1.501(14) . ?
C07L C42 1.54(2) . ?
C07O C173 1.30(3) . ?
C07P C08L 1.37(2) . ?
C07Q C07Z 1.40(2) . ?
C07S C08L 1.39(2) . ?
O07T C5DA 1.45(3) . ?
C07U C083 1.42(2) . ?
C C07Y 1.35(2) . ?
C C8DA 1.369(19) . ?
C07X C087 1.40(2) . ?
C07X C52 1.49(3) . ?
C07Y C1CA 1.36(3) . ?
O080 C09B 1.212(18) . ?
C081 C09I 1.380(18) . ?
C085 C47 1.43(2) . ?
C085 C65 1.412(19) . ?
C087 C42 1.39(2) . ?
C088 C33 1.428(19) . ?
C088 C99 1.42(2) . ?
C08E C09E 1.500(15) . ?
C08F C47 1.40(2) . ?
C08F C56 1.40(2) . ?
C08G C091 1.353(17) . ?
C08K O09H 1.234(17) . ?
C08K C36 1.435(18) . ?
O08M C115 1.30(2) . ?
C08N C091 1.37(2) . ?
C08N C4CA 1.42(2) . ?
C08R C4CA 1.416(17) . ?
C08X C61 1.39(2) . ?
C08Y C51 1.38(2) . ?
C08Z C47 1.465(18) . ?
C099 C107 1.42(3) . ?
C9BA C8DA 1.38(2) . ?
C9BA C0CA 1.39(2) . ?
C09B C33 1.517(19) . ?
C09C C09I 1.402(16) . ?
C09E C08T 1.3900 . ?
C09E C43 1.3900 . ?
C08T C48 1.3900 . ?
C48 C93 1.3900 . ?
C93 C100 1.3900 . ?
C100 C43 1.3900 . ?
O09M C39 1.265(16) . ?
C33 C91 1.35(2) . ?
C37 C81 1.38(3) . ?
C42 C54 1.42(2) . ?
C45 C98 1.43(2) . ?
O49 C098 1.225(17) . ?
C52 C76 1.31(3) . ?
C53 C72 1.39(3) . ?
C54 C76 1.33(3) . ?
C56 C80 1.38(3) . ?
C58 O66 1.31(2) . ?
C58 C95 1.44(3) . ?
C61 C83 1.35(3) . ?
C62 C79 1.41(3) . ?
C63 C173 1.47(3) . ?
C65 C80 1.36(3) . ?
C71 C60 1.507(14) . ?
C72 C98 1.34(3) . ?
C78 C101 1.34(3) . ?
C79 C110 1.34(3) . ?
C81 C113 1.47(3) . ?
C83 C95 1.32(3) . ?
C5CA C134 1.3900 . ?
C5CA C055 1.3900 . ?
C134 C150 1.3900 . ?
C150 C160 1.3900 . ?
C160 C161 1.3900 . ?
C161 C055 1.3900 . ?
C91 C138 1.36(3) . ?
C99 C144 1.39(3) . ?
C101 C113 1.43(3) . ?
C103 C106 1.3900 . ?
C103 C098 1.3900 . ?
C106 C128 1.3900 . ?
C128 C09G 1.3900 . ?
C09G C06Y 1.3900 . ?
C06Y C098 1.3900 . ?
C107 C110 1.30(3) . ?
C109 C41 1.3900 . ?
C109 C126 1.3900 . ?
C41 C077 1.3900 . ?
C077 C86 1.3900 . ?
C86 C124 1.3900 . ?
C124 C126 1.3900 . ?
C112 C60 1.3900 . ?
C112 C130 1.3900 . ?
C60 C122 1.3900 . ?
C122 C0AA 1.3900 . ?
C0AA C0BA 1.3900 . ?
C0BA C130 1.3900 . ?
C138 C144 1.40(3) . ?
C8DA C8BA 1.503(19) . ?
O0AA C68 1.26(3) . ?
C8AA C88 1.3900 . ?
C8AA C127 1.3900 . ?
C88 C9AA 1.3900 . ?
C9AA C36 1.3900 . ?
C36 C68 1.3900 . ?
C68 C127 1.3900 . ?
C0CA C1CA 1.38(2) . ?
C39 C4DA 1.528(17) . ?
C39 O2DA 1.254(16) . ?
C498 C178 1.3900 . ?
C498 C97 1.3900 . ?
C178 C146 1.3900 . ?
C146 C115 1.3900 . ?
C115 C09F 1.3900 . ?
C09F C97 1.3900 . ?

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
Bi04 Bi01 Bi04 89.435(15) . 2_576 ?
Bi04 Bi01 Bi11 60.068(13) 2_576 . ?
Bi04 Bi01 Bi11 60.227(13) 2_576 2_576 ?
Bi04 Bi01 Bi11 60.886(12) . 2_576 ?
Bi04 Bi01 Bi11 60.224(13) . . ?
Bi11 Bi01 Bi11 91.758(16) 2_576 . ?
O01A Bi01 Bi04 40.80(17) . . ?
O01A Bi01 Bi04 96.92(18) . 2_576 ?
O01A Bi01 Bi11 98.32(18) . . ?
O01A Bi01 Bi11 39.82(17) . 2_576 ?
O01A Bi01 O08J 63.65(19) . . ?
O01D Bi01 Bi04 100.39(18) . . ?
O01D Bi01 Bi04 43.04(17) . 2_576 ?
O01D Bi01 Bi11 101.61(17) . 2_576 ?
O01D Bi01 Bi11 42.21(18) . . ?
O01D Bi01 O01A 130.6(3) . . ?
O01D Bi01 O01J 81.4(2) . . ?
O01D Bi01 O01U 75.9(3) . 2_576 ?
O01D Bi01 O023 82.5(2) . 2_576 ?
O01D Bi01 O08J 66.96(18) . . ?
O01J Bi01 Bi04 97.70(18) . 2_576 ?
O01J Bi01 Bi04 38.28(15) . . ?
O01J Bi01 Bi11 41.40(18) . . ?
O01J Bi01 Bi11 97.08(16) . 2_576 ?
O01J Bi01 O01A 76.9(2) . . ?
O01J Bi01 O01U 113.6(2) . 2_576 ?
O01J Bi01 O023 127.5(3) . 2_576 ?
O01J Bi01 O08J 63.01(18) . . ?
O01U Bi01 Bi04 105.19(18) 2_576 2_576 ?
O01U Bi01 Bi04 150.98(16) 2_576 . ?
O01U Bi01 Bi11 105.32(17) 2_576 . ?
O01U Bi01 Bi11 148.08(16) 2_576 2_576 ?
O01U Bi01 O01A 153.5(3) 2_576 . ?
O01U Bi01 O08J 142.84(18) 2_576 . ?
O023 Bi01 Bi04 97.69(17) 2_576 . ?
O023 Bi01 Bi04 42.53(18) 2_576 2_576 ?
O023 Bi01 Bi11 39.16(16) 2_576 2_576 ?
O023 Bi01 Bi11 99.99(19) 2_576 . ?
O023 Bi01 O01A 76.8(2) 2_576 . ?
O023 Bi01 O01U 110.1(2) 2_576 2_576 ?
O023 Bi01 O08J 64.64(18) 2_576 . ?
O08J Bi01 Bi04 45.078(10) . . ?
O08J Bi01 Bi04 44.357(10) . 2_576 ?
O08J Bi01 Bi11 45.531(10) . . ?
O08J Bi01 Bi11 46.227(12) . 2_576 ?
O01Z Bi02 O026 83.7(3) 2_677 . ?
O01Z Bi02 O04P 75.1(3) 2_677 . ?
O01Z Bi02 O06O 87.6(5) 2_677 . ?
O026 Bi02 O04P 100.5(3) . . ?
O026 Bi02 O06O 170.1(5) . . ?
O03F Bi02 O01Z 80.6(4) . 2_677 ?
O03F Bi02 O026 77.7(4) . . ?
O03F Bi02 O04P 155.6(4) . . ?
O03F Bi02 O06O 105.6(5) . . ?
O04P Bi02 O06O 72.5(5) . . ?
O01K Bi03 Bi0G 34.57(19) . 2_677 ?
O01K Bi03 O01Q 73.2(3) . 2_677 ?
O01K Bi03 O02I 66.2(3) . . ?
O01K Bi03 O03H 144.9(3) . . ?
O01Q Bi03 Bi0G 40.2(2) 2_677 2_677 ?
O01Q Bi03 O02I 138.6(3) 2_677 . ?
O01Q Bi03 O03H 71.9(3) 2_677 . ?
O026 Bi03 Bi0G 97.0(2) . 2_677 ?
O026 Bi03 O01K 89.0(3) . . ?
O026 Bi03 O01Q 88.9(3) . 2_677 ?
O026 Bi03 O02I 82.8(3) . . ?
O026 Bi03 O03H 86.5(3) . . ?
O02I Bi03 Bi0G 100.60(18) . 2_677 ?
O03H Bi03 Bi0G 111.7(2) . 2_677 ?
O03H Bi03 O02I 147.0(3) . . ?
Bi01 Bi04 Bi01 90.564(15) . 2_576 ?
Bi01 Bi04 Bi11 60.957(13) 2_576 2_576 ?
Bi01 Bi04 Bi11 60.579(12) . 2_576 ?
Bi01 Bi04 Bi11 61.504(13) . . ?
Bi01 Bi04 Bi11 60.293(12) 2_576 . ?
Bi11 Bi04 Bi11 92.322(16) . 2_576 ?
O01A Bi04 Bi01 98.39(19) . 2_576 ?
O01A Bi04 Bi01 45.18(17) . . ?
O01A Bi04 Bi11 38.84(19) . 2_576 ?
O01A Bi04 Bi11 103.64(17) . . ?
O01A Bi04 O01D 79.8(2) . 2_576 ?
O01A Bi04 O021 113.4(3) . . ?
O01A Bi04 O023 130.8(2) . . ?
O01A Bi04 O024 73.9(3) . 2_576 ?
O01A Bi04 O08J 66.83(19) . . ?
O01D Bi04 Bi01 37.90(16) 2_576 2_576 ?
O01D Bi04 Bi01 100.17(16) 2_576 . ?
O01D Bi04 Bi11 43.57(16) 2_576 2_576 ?
O01D Bi04 Bi11 96.72(16) 2_576 . ?
O01D Bi04 O021 158.1(2) 2_576 . ?
O01D Bi04 O024 100.6(2) 2_576 2_576 ?
O01D Bi04 O08J 63.92(16) 2_576 . ?
O01J Bi04 Bi01 41.05(17) . . ?
O01J Bi04 Bi01 99.08(19) . 2_576 ?
O01J Bi04 Bi11 41.71(19) . . ?
O01J Bi04 Bi11 99.41(18) . 2_576 ?
O01J Bi04 O01A 83.8(2) . . ?
O01J Bi04 O01D 129.0(2) . 2_576 ?
O01J Bi04 O021 71.6(2) . . ?
O01J Bi04 O023 79.1(2) . . ?
O01J Bi04 O024 120.5(3) . 2_576 ?
O01J Bi04 O08J 65.19(19) . . ?
O021 Bi04 Bi01 145.08(18) . 2_576 ?
O021 Bi04 Bi01 101.39(16) . . ?
O021 Bi04 Bi11 96.85(16) . . ?
O021 Bi04 Bi11 152.21(18) . 2_576 ?
O021 Bi04 O024 68.6(2) . 2_576 ?
O023 Bi04 Bi01 41.08(16) . 2_576 ?
O023 Bi04 Bi01 98.30(16) . . ?
O023 Bi04 Bi11 39.48(16) . . ?
O023 Bi04 Bi11 99.48(16) . 2_576 ?
O023 Bi04 O01D 76.2(2) . 2_576 ?
O023 Bi04 O021 104.3(2) . . ?
O023 Bi04 O024 152.5(2) . 2_576 ?
O023 Bi04 O08J 64.08(16) . . ?
O024 Bi04 Bi01 109.10(18) 2_576 . ?
O024 Bi04 Bi01 137.80(17) 2_576 2_576 ?
O024 Bi04 Bi11 96.10(17) 2_576 2_576 ?
O024 Bi04 Bi11 161.66(17) 2_576 . ?
O08J Bi04 Bi01 44.914(10) . 2_576 ?
O08J Bi04 Bi01 45.650(10) . . ?
O08J Bi04 Bi11 46.051(11) . 2_576 ?
O08J Bi04 Bi11 46.271(10) . . ?
O08J Bi04 O021 136.53(16) . . ?
O08J Bi04 O024 139.53(18) . 2_576 ?
Bi09 Bi05 Bi0B 64.763(13) . . ?
Bi09 Bi05 Bi0I 67.705(13) . . ?
Bi0I Bi05 Bi0B 132.401(16) . . ?
O01G Bi05 Bi09 97.07(19) . . ?
O01G Bi05 Bi0B 89.8(2) . . ?
O01G Bi05 Bi0I 93.6(2) . . ?
O01G Bi05 O01W 87.9(3) . . ?
O01G Bi05 O02C 91.2(3) . . ?
O01G Bi05 O02N 78.5(3) . . ?
O01G Bi05 O02P 75.9(3) . . ?
O01W Bi05 Bi09 33.9(2) . . ?
O01W Bi05 Bi0B 31.8(2) . . ?
O01W Bi05 Bi0I 100.8(2) . . ?
O01W Bi05 O02C 66.7(3) . . ?
O01W Bi05 O02N 129.7(3) . . ?
O01W Bi05 O02P 64.3(3) . . ?
O02C Bi05 Bi09 34.3(2) . . ?
O02C Bi05 Bi0B 98.4(2) . . ?
O02C Bi05 Bi0I 34.1(2) . . ?
O02C Bi05 O02N 65.6(3) . . ?
O02C Bi05 O02P 129.6(3) . . ?
O02N Bi05 Bi09 99.79(16) . . ?
O02N Bi05 Bi0B 159.53(17) . . ?
O02N Bi05 Bi0I 34.02(16) . . ?
O02N Bi05 O02P 150.2(2) . . ?
O02P Bi05 Bi09 98.25(16) . . ?
O02P Bi05 Bi0B 34.79(16) . . ?
O02P Bi05 Bi0I 161.64(16) . . ?
Bi0M Bi06 Bi0B 118.022(14) . . ?
O01O Bi06 Bi0B 119.1(2) . . ?
O01O Bi06 Bi0M 34.75(19) . . ?
O01O Bi06 O02Q 72.1(3) . . ?
O01O Bi06 O03E 149.2(3) . . ?
O01O Bi06 O03K 66.5(3) . . ?
O02P Bi06 Bi0B 30.1(2) . . ?
O02P Bi06 Bi0M 94.9(2) . . ?
O02P Bi06 O01O 89.1(3) . . ?
O02P Bi06 O02Q 88.2(3) . . ?
O02P Bi06 O03E 74.3(3) . . ?
O02P Bi06 O03K 86.4(3) . . ?
O02Q Bi06 Bi0B 95.7(2) . . ?
O02Q Bi06 Bi0M 38.3(2) . . ?
O02Q Bi06 O03E 81.5(3) . . ?
O02Q Bi06 O03K 138.2(3) . . ?
O03E Bi06 Bi0B 47.4(2) . . ?
O03E Bi06 Bi0M 119.7(2) . . ?
O03E Bi06 O03K 135.8(3) . . ?
O03K Bi06 Bi0B 99.81(17) . . ?
O03K Bi06 Bi0M 101.01(18) . . ?
Bi0K Bi07 Bi0E 67.567(14) . . ?
O019 Bi07 Bi0E 102.3(2) 2_576 . ?
O019 Bi07 Bi0K 35.5(2) 2_576 . ?
O019 Bi07 O029 134.3(3) 2_576 . ?
O01D Bi07 Bi0E 95.43(19) . . ?
O01D Bi07 Bi0K 93.8(2) . . ?
O01D Bi07 O019 83.4(3) . 2_576 ?
O01D Bi07 O028 92.8(3) . . ?
O01D Bi07 O029 84.3(3) . . ?
O028 Bi07 Bi0E 33.04(19) . . ?
O028 Bi07 Bi0K 34.73(19) . . ?
O028 Bi07 O019 69.3(3) . 2_576 ?
O028 Bi07 O029 67.5(3) . . ?
O029 Bi07 Bi0E 35.79(19) . . ?
O029 Bi07 Bi0K 102.2(2) . . ?
O01O Bi08 Bi0M 33.74(18) . . ?
O01O Bi08 O022 73.2(3) . . ?
O01O Bi08 O03K 66.5(3) . . ?
O01O Bi08 O05W 148.1(4) . . ?
O022 Bi08 Bi0M 41.9(2) . . ?
O022 Bi08 O03K 138.1(3) . . ?
O022 Bi08 O05W 75.6(4) . . ?
O027 Bi08 Bi0M 96.5(2) . . ?
O027 Bi08 O01O 90.0(3) . . ?
O027 Bi08 O022 83.7(3) . . ?
O027 Bi08 O03K 85.4(3) . . ?
O027 Bi08 O05W 93.3(4) . . ?
O03K Bi08 Bi0M 100.01(18) . . ?
O03K Bi08 O05W 145.4(4) . . ?
O05W Bi08 Bi0M 114.5(3) . . ?
O01Q Bi09 Bi05 98.5(2) . . ?
O01Q Bi09 O03H 71.2(3) . 2_677 ?
O01Q Bi09 O03T 84.0(3) . . ?
O01Q Bi09 O04D 150.8(3) . . ?
O01W Bi09 Bi05 36.5(2) . . ?
O01W Bi09 O01Q 89.0(3) . . ?
O01W Bi09 O02C 72.4(3) . . ?
O01W Bi09 O03H 144.8(3) . 2_677 ?
O01W Bi09 O03T 67.2(3) . . ?
O01W Bi09 O04D 79.2(3) . . ?
O02C Bi09 Bi05 37.6(2) . . ?
O02C Bi09 O01Q 91.2(3) . . ?
O02C Bi09 O03H 79.0(3) . 2_677 ?
O02C Bi09 O03T 139.3(3) . . ?
O02C Bi09 O04D 110.0(3) . . ?
O03H Bi09 Bi05 116.3(3) 2_677 . ?
O03T Bi09 Bi05 103.23(17) . . ?
O03T Bi09 O03H 135.5(3) . 2_677 ?
O04D Bi09 Bi05 87.7(2) . . ?
O04D Bi09 O03H 131.0(3) . 2_677 ?
O04D Bi09 O03T 66.9(3) . . ?
O01I Bi0A Bi0H 40.86(19) . . ?
O01I Bi0A O038 137.7(3) . 2_576 ?
O01I Bi0A O048 74.6(3) . . ?
O01I Bi0A O09H 69.0(3) . . ?
O01L Bi0A Bi0H 40.39(19) . . ?
O01L Bi0A O01I 73.1(3) . . ?
O01L Bi0A O038 71.3(3) . 2_576 ?
O01L Bi0A O048 72.9(3) . . ?
O01L Bi0A O09H 138.7(3) . . ?
O029 Bi0A Bi0H 104.5(2) . . ?
O029 Bi0A O01I 90.8(3) . . ?
O029 Bi0A O01L 82.0(3) . . ?
O029 Bi0A O038 106.0(3) . 2_576 ?
O029 Bi0A O048 153.7(3) . . ?
O029 Bi0A O09H 82.7(4) . . ?
O038 Bi0A Bi0H 96.93(17) 2_576 . ?
O038 Bi0A O048 73.8(3) 2_576 . ?
O048 Bi0A Bi0H 50.49(18) . . ?
O09H Bi0A Bi0H 108.9(3) . . ?
O09H Bi0A O038 150.0(3) . 2_576 ?
O09H Bi0A O048 111.1(4) . . ?
Bi06 Bi0B Bi05 68.295(13) . . ?
O01S Bi0B Bi05 97.8(2) . . ?
O01S Bi0B Bi06 96.9(2) . . ?
O01S Bi0B O01W 88.9(3) . . ?
O01S Bi0B O02P 85.8(3) . . ?
O01S Bi0B O03E 88.1(3) . . ?
O01S Bi0B O03T 84.7(3) . . ?
O01W Bi0B Bi05 33.7(2) . . ?
O01W Bi0B Bi06 101.6(2) . . ?
O01W Bi0B O02P 74.5(3) . . ?
O01W Bi0B O03E 146.9(3) . . ?
O01W Bi0B O03T 66.7(3) . . ?
O02P Bi0B Bi05 43.5(2) . . ?
O02P Bi0B Bi06 29.2(2) . . ?
O02P Bi0B O03E 72.4(3) . . ?
O02P Bi0B O03T 140.1(3) . . ?
O03E Bi0B Bi05 114.4(2) . . ?
O03E Bi0B Bi06 46.2(2) . . ?
O03T Bi0B Bi05 99.9(2) . . ?
O03T Bi0B Bi06 168.2(2) . . ?
O03T Bi0B O03E 145.5(3) . . ?
Bi0Z Bi0C Bi0T 67.769(14) . . ?
O01F Bi0C Bi0T 33.68(19) . . ?
O01F Bi0C Bi0Z 35.1(2) . . ?
O01F Bi0C O01P 64.9(3) . . ?
O01F Bi0C O01R 67.4(3) . . ?
O01F Bi0C O01X 129.1(3) . . ?
O01F Bi0C O025 126.4(3) . . ?
O01P Bi0C Bi0T 33.49(17) . . ?
O01P Bi0C Bi0Z 100.02(17) . . ?
O01P Bi0C O01X 151.2(2) . . ?
O01P Bi0C O025 62.1(2) . . ?
O01R Bi0C Bi0T 101.1(2) . . ?
O01R Bi0C Bi0Z 34.6(2) . . ?
O01R Bi0C O01P 130.3(3) . . ?
O01R Bi0C O01X 63.3(3) . . ?
O01R Bi0C O025 155.0(2) . . ?
O01X Bi0C Bi0T 160.66(17) . . ?
O01X Bi0C Bi0Z 97.86(16) . . ?
O01X Bi0C O025 96.2(2) . . ?
O023 Bi0C Bi0T 93.3(2) . . ?
O023 Bi0C Bi0Z 96.86(18) . . ?
O023 Bi0C O01F 89.8(3) . . ?
O023 Bi0C O01P 80.5(3) . . ?
O023 Bi0C O01R 86.1(3) . . ?
O023 Bi0C O01X 75.1(3) . . ?
O023 Bi0C O025 74.2(2) . . ?
O025 Bi0C Bi0T 95.35(18) . . ?
O025 Bi0C Bi0Z 160.78(18) . . ?
O01H Bi0D Bi0H 41.60(19) . . ?
O01H Bi0D O01U 84.9(3) . 2_576 ?
O01H Bi0D O04B 75.2(3) . . ?
O01H Bi0D O04X 78.8(3) . . ?
O01L Bi0D Bi0H 38.7(2) . . ?
O01L Bi0D O01H 73.5(3) . . ?
O01L Bi0D O01U 84.0(3) . 2_576 ?
O01L Bi0D O04B 146.6(3) . . ?
O01L Bi0D O04X 81.4(3) . . ?
O01U Bi0D Bi0H 100.55(18) 2_576 . ?
O01U Bi0D O04B 104.4(4) 2_576 . ?
O01U Bi0D O04X 160.6(3) 2_576 . ?
O04B Bi0D Bi0H 108.1(2) . . ?
O04X Bi0D Bi0H 60.2(3) . . ?
O04X Bi0D O04B 81.7(4) . . ?
O028 Bi0E Bi07 33.8(2) . . ?
O028 Bi0E O029 72.6(3) . . ?
O028 Bi0E O02G 90.2(3) . . ?
O029 Bi0E Bi07 40.2(2) . . ?
O02G Bi0E Bi07 95.4(2) . . ?
O02G Bi0E O029 85.8(3) . . ?
Bi0W Bi0F Bi0W 89.586(15) 2_677 . ?
Bi0W Bi0F Bi10 60.212(13) 2_677 2_677 ?
Bi0W Bi0F Bi10 59.533(13) . 2_677 ?
Bi0W Bi0F Bi10 59.616(14) 2_677 . ?
Bi0W Bi0F Bi10 60.239(13) . . ?
Bi10 Bi0F Bi10 90.069(16) . 2_677 ?
O01G Bi0F Bi0W 96.92(17) . . ?
O01G Bi0F Bi0W 44.11(16) . 2_677 ?
O01G Bi0F Bi10 100.98(16) . 2_677 ?
O01G Bi0F Bi10 38.19(17) . . ?
O01G Bi0F O01N 76.9(2) . . ?
O01G Bi0F O01S 109.7(2) . . ?
O01G Bi0F O020 127.3(3) . 2_677 ?
O01G Bi0F O24 65.12(17) . . ?
O01N Bi0F Bi0W 39.04(14) . . ?
O01N Bi0F Bi0W 97.70(16) . 2_677 ?
O01N Bi0F Bi10 41.38(16) . . ?
O01N Bi0F Bi10 96.27(14) . 2_677 ?
O01N Bi0F O24 63.06(15) . . ?
O01S Bi0F Bi0W 104.07(18) . 2_677 ?
O01S Bi0F Bi0W 152.29(17) . . ?
O01S Bi0F Bi10 106.42(17) . 2_677 ?
O01S Bi0F Bi10 147.33(17) . . ?
O01S Bi0F O01N 154.2(2) . . ?
O01S Bi0F O24 142.68(18) . . ?
O01Y Bi0F Bi0W 100.21(17) . . ?
O01Y Bi0F Bi0W 42.4(2) . 2_677 ?
O01Y Bi0F Bi10 42.80(16) . 2_677 ?
O01Y Bi0F Bi10 100.1(2) . . ?
O01Y Bi0F O01G 83.7(2) . . ?
O01Y Bi0F O01N 129.7(2) . . ?
O01Y Bi0F O01S 76.0(3) . . ?
O01Y Bi0F O020 80.7(2) . 2_677 ?
O01Y Bi0F O24 66.7(2) . . ?
O020 Bi0F Bi0W 38.66(19) 2_677 . ?
O020 Bi0F Bi0W 97.13(17) 2_677 2_677 ?
O020 Bi0F Bi10 96.33(19) 2_677 . ?
O020 Bi0F Bi10 40.19(17) 2_677 2_677 ?
O020 Bi0F O01N 75.6(2) 2_677 . ?
O020 Bi0F O01S 114.6(3) 2_677 . ?
O020 Bi0F O24 62.42(18) 2_677 . ?
O24 Bi0F Bi0W 44.767(11) . . ?
O24 Bi0F Bi0W 44.818(10) . 2_677 ?
O24 Bi0F Bi10 44.987(11) . 2_677 ?
O24 Bi0F Bi10 45.082(11) . . ?
Bi0L Bi0G Bi03 66.171(13) 2_677 2_677 ?
O01C Bi0G Bi03 100.75(19) 2_677 2_677 ?
O01C Bi0G Bi0L 35.48(19) 2_677 2_677 ?
O01C Bi0G O01Q 133.5(3) 2_677 . ?
O01K Bi0G Bi03 33.20(18) 2_677 2_677 ?
O01K Bi0G Bi0L 33.80(19) 2_677 2_677 ?
O01K Bi0G O01C 67.6(3) 2_677 2_677 ?
O01K Bi0G O01Q 67.3(3) 2_677 . ?
O01Q Bi0G Bi03 35.60(17) . 2_677 ?
O01Q Bi0G Bi0L 101.10(17) . 2_677 ?
O01Y Bi0G Bi03 92.5(2) . 2_677 ?
O01Y Bi0G Bi0L 95.75(18) . 2_677 ?
O01Y Bi0G O01C 86.6(3) . 2_677 ?
O01Y Bi0G O01K 89.3(3) . 2_677 ?
O01Y Bi0G O01Q 82.1(3) . . ?
Bi0A Bi0H Bi0D 67.455(13) . . ?
O01H Bi0H Bi0A 102.27(16) . . ?
O01H Bi0H Bi0D 36.41(16) . . ?
O01H Bi0H O021 106.7(2) . . ?
O01H Bi0H O048 104.3(3) . . ?
O01I Bi0H Bi0A 37.53(18) . . ?
O01I Bi0H Bi0D 102.39(18) . . ?
O01I Bi0H O01H 131.6(2) . . ?
O01I Bi0H O021 108.0(3) . . ?
O01I Bi0H O048 72.4(3) . . ?
O01J Bi0H Bi0A 96.52(17) . . ?
O01J Bi0H Bi0D 93.71(18) . . ?
O01J Bi0H O01H 79.3(3) . . ?
O01J Bi0H O01I 80.9(2) . . ?
O01J Bi0H O01L 81.4(2) . . ?
O01J Bi0H O021 71.5(2) . . ?
O01J Bi0H O048 147.2(3) . . ?
O01L Bi0H Bi0A 37.36(18) . . ?
O01L Bi0H Bi0D 35.57(19) . . ?
O01L Bi0H O01H 66.0(2) . . ?
O01L Bi0H O01I 67.6(3) . . ?
O01L Bi0H O021 152.8(2) . . ?
O01L Bi0H O048 71.1(3) . . ?
O021 Bi0H Bi0A 145.57(18) . . ?
O021 Bi0H Bi0D 143.10(17) . . ?
O021 Bi0H O048 134.8(2) . . ?
O048 Bi0H Bi0A 50.7(2) . . ?
O048 Bi0H Bi0D 74.2(2) . . ?
O01Z Bi0I Bi05 97.2(2) . . ?
O01Z Bi0I O02C 89.1(3) . . ?
O01Z Bi0I O03U 82.7(3) . . ?
O02C Bi0I Bi05 36.78(19) . . ?
O02C Bi0I O03U 142.6(3) . . ?
O02N Bi0I Bi05 39.6(2) . . ?
O02N Bi0I O01Z 83.9(3) . . ?
O02N Bi0I O02C 73.3(3) . . ?
O02N Bi0I O03U 69.5(3) . . ?
O03U Bi0I Bi05 108.1(2) . . ?
Bi0V Bi0J Bi0U 68.372(13) . . ?
O01A Bi0J Bi0U 95.43(19) . . ?
O01A Bi0J Bi0V 94.50(19) . . ?
O01A Bi0J O01B 93.4(3) . . ?
O01A Bi0J O01E 80.5(3) . . ?
O01A Bi0J O01T 87.8(3) . . ?
O01A Bi0J O024 74.8(2) . 2_576 ?
O01A Bi0J O02G 73.6(2) . 2_576 ?
O01B Bi0J Bi0U 34.73(19) . . ?
O01B Bi0J Bi0V 33.81(19) . . ?
O01B Bi0J O01E 66.5(3) . . ?
O01B Bi0J O01T 67.2(3) . . ?
O01B Bi0J O024 127.9(2) . 2_576 ?
O01B Bi0J O02G 129.1(3) . 2_576 ?
O01E Bi0J Bi0U 34.04(19) . . ?
O01E Bi0J Bi0V 99.96(18) . . ?
O01E Bi0J O024 61.6(2) . 2_576 ?
O01E Bi0J O02G 149.9(3) . 2_576 ?
O01T Bi0J Bi0U 101.96(19) . . ?
O01T Bi0J Bi0V 33.8(2) . . ?
O01T Bi0J O01E 131.3(3) . . ?
O01T Bi0J O024 156.8(3) . 2_576 ?
O01T Bi0J O02G 63.4(3) . 2_576 ?
O024 Bi0J Bi0U 94.95(16) 2_576 . ?
O024 Bi0J Bi0V 159.60(15) 2_576 . ?
O02G Bi0J Bi0U 161.41(15) 2_576 . ?
O02G Bi0J Bi0V 97.05(16) 2_576 . ?
O02G Bi0J O024 96.5(2) 2_576 2_576 ?
O019 Bi0K Bi07 38.42(18) 2_576 . ?
O019 Bi0K O028 72.1(3) 2_576 . ?
O019 Bi0K O02V 137.1(3) 2_576 . ?
O019 Bi0K O2DA 74.2(4) 2_576 2_576 ?
O024 Bi0K Bi07 96.2(2) . . ?
O024 Bi0K O019 88.4(3) . 2_576 ?
O024 Bi0K O028 91.1(3) . . ?
O024 Bi0K O02V 84.6(3) . . ?
O024 Bi0K O2DA 95.9(4) . 2_576 ?
O028 Bi0K Bi07 34.7(2) . . ?
O028 Bi0K O02V 65.8(3) . . ?
O028 Bi0K O2DA 145.3(4) . 2_576 ?
O02V Bi0K Bi07 100.47(19) . . ?
O02V Bi0K O2DA 148.6(4) . 2_576 ?
O2DA Bi0K Bi07 110.7(4) 2_576 . ?
O01C Bi0L Bi0G 39.57(19) . 2_677 ?
O01C Bi0L O02I 137.1(3) . . ?
O01C Bi0L O03A 109.0(3) . 2_677 ?
O01C Bi0L O05W 89.1(4) . . ?
O01K Bi0L Bi0G 35.1(2) . 2_677 ?
O01K Bi0L O01C 72.8(3) . . ?
O01K Bi0L O022 87.6(3) . . ?
O01K Bi0L O02I 65.3(3) . . ?
O01K Bi0L O03A 78.5(3) . 2_677 ?
O01K Bi0L O05W 155.8(4) . . ?
O022 Bi0L Bi0G 96.0(2) . 2_677 ?
O022 Bi0L O01C 87.6(3) . . ?
O022 Bi0L O02I 82.1(3) . . ?
O022 Bi0L O03A 153.7(3) . 2_677 ?
O022 Bi0L O05W 75.5(4) . . ?
O02I Bi0L Bi0G 100.23(15) . 2_677 ?
O02I Bi0L O05W 127.4(4) . . ?
O03A Bi0L Bi0G 85.4(2) 2_677 2_677 ?
O03A Bi0L O02I 71.8(3) 2_677 . ?
O03A Bi0L O05W 123.6(4) 2_677 . ?
O05W Bi0L Bi0G 128.7(3) . 2_677 ?
Bi06 Bi0M Bi08 65.203(12) . . ?
O01N Bi0M Bi06 95.69(18) . . ?
O01N Bi0M Bi08 91.39(19) . . ?
O01N Bi0M O01O 89.8(3) . . ?
O01N Bi0M O022 77.4(3) . . ?
O01N Bi0M O02Q 89.6(3) . . ?
O01N Bi0M O03F 76.3(3) . . ?
O01O Bi0M Bi06 33.37(19) . . ?
O01O Bi0M Bi08 32.37(19) . . ?
O01O Bi0M O022 65.8(3) . . ?
O01O Bi0M O02Q 67.6(3) . . ?
O01O Bi0M O03F 127.3(3) . . ?
O022 Bi0M Bi06 99.17(17) . . ?
O022 Bi0M Bi08 35.56(17) . . ?
O022 Bi0M O03F 150.3(3) . . ?
O02Q Bi0M Bi06 35.20(16) . . ?
O02Q Bi0M Bi08 99.95(17) . . ?
O02Q Bi0M O022 131.5(2) . . ?
O02Q Bi0M O03F 61.8(3) . . ?
O03F Bi0M Bi06 96.9(2) . . ?
O03F Bi0M Bi08 157.51(19) . . ?
O01T Bi0N O025 89.9(3) 2_576 . ?
O01T Bi0N O02G 77.5(3) 2_576 . ?
O01T Bi0N O03P 66.6(3) 2_576 . ?
O025 Bi0N O02G 84.5(3) . . ?
O025 Bi0N O03P 85.8(3) . . ?
O02G Bi0N O03P 142.8(3) . . ?
O01R Bi0O O01X 75.3(3) . . ?
O01R Bi0O O03R 148.2(3) . 2_576 ?
O01U Bi0O O01R 88.3(3) . . ?
O01U Bi0O O01X 86.2(3) . . ?
O01U Bi0O O03R 87.9(4) . 2_576 ?
O01X Bi0O O03R 72.9(3) . 2_576 ?
O01M Bi0P Bi12 36.92(18) . 2_677 ?
O01M Bi0P O036 72.7(3) . . ?
O02Q Bi0P Bi12 106.6(2) . 2_677 ?
O02Q Bi0P O01M 89.7(3) . . ?
O02Q Bi0P O036 98.3(3) . . ?
O02Q Bi0P O03F 76.5(4) . . ?
O036 Bi0P Bi12 102.49(18) . 2_677 ?
O03F Bi0P Bi12 55.3(4) . 2_677 ?
O03F Bi0P O01M 80.5(4) . . ?
O03F Bi0P O036 152.7(3) . . ?
O01E Bi0Q O021 85.0(3) . . ?
O01E Bi0Q O024 74.5(3) . 2_576 ?
O01E Bi0Q O09M 156.1(4) . . ?
O021 Bi0Q O024 85.7(3) . 2_576 ?
O021 Bi0Q O09M 73.0(4) . . ?
O024 Bi0Q O09M 94.1(4) 2_576 . ?
O01C Bi0R O01V 90.1(3) . . ?
O01C Bi0R O06Q 93.9(4) . . ?
O01C Bi0R O09L 79.9(4) . 2_677 ?
O01C Bi0R O37 158.5(5) . 2_677 ?
O01V Bi0R O06Q 73.1(4) . . ?
O01V Bi0R O37 75.5(5) . 2_677 ?
O06Q Bi0R O37 96.9(5) . 2_677 ?
O09L Bi0R O01V 77.4(4) 2_677 . ?
O09L Bi0R O06Q 149.8(5) 2_677 . ?
O09L Bi0R O37 81.5(6) 2_677 2_677 ?
O01M Bi0S Bi12 36.94(19) . 2_677 ?
O01M Bi0S O01S 84.1(3) . . ?
O01M Bi0S O05Q 83.1(5) . . ?
O01S Bi0S Bi12 100.16(19) . 2_677 ?
O01S Bi0S O05Q 166.4(5) . . ?
O05Q Bi0S Bi12 66.7(4) . 2_677 ?
O09L Bi0S Bi12 48.6(4) . 2_677 ?
O09L Bi0S O01M 77.5(4) . . ?
O09L Bi0S O01S 80.8(4) . . ?
O09L Bi0S O05Q 92.1(6) . . ?
O01F Bi0T Bi0C 36.0(2) . . ?
O01F Bi0T O054 143.5(3) . . ?
O01F Bi0T O09M 90.4(4) . . ?
O01P Bi0T Bi0C 38.4(2) . . ?
O01P Bi0T O01F 71.8(3) . . ?
O01P Bi0T O021 85.6(3) . . ?
O01P Bi0T O054 72.3(4) . . ?
O01P Bi0T O09M 152.0(4) . . ?
O021 Bi0T Bi0C 97.1(2) . . ?
O021 Bi0T O01F 89.0(3) . . ?
O021 Bi0T O054 81.8(3) . . ?
O021 Bi0T O09M 72.4(4) . . ?
O054 Bi0T Bi0C 110.1(3) . . ?
O09M Bi0T Bi0C 126.3(4) . . ?
O09M Bi0T O054 119.6(5) . . ?
O01B Bi0U Bi0J 36.7(2) . . ?
O01B Bi0U O059 144.2(3) . . ?
O01E Bi0U Bi0J 38.4(2) . . ?
O01E Bi0U O01B 72.5(3) . . ?
O01E Bi0U O01H 82.9(3) . . ?
O01E Bi0U O059 72.3(3) . . ?
O01H Bi0U Bi0J 95.58(19) . . ?
O01H Bi0U O01B 89.2(3) . . ?
O01H Bi0U O059 80.2(3) . . ?
O059 Bi0U Bi0J 110.1(2) . . ?
O01B Bi0V Bi0J 36.4(2) . . ?
O01B Bi0V O03P 140.9(3) . 2_576 ?
O01B Bi0V O03R 79.8(4) . . ?
O01T Bi0V Bi0J 37.6(2) . . ?
O01T Bi0V O01B 73.5(3) . . ?
O01T Bi0V O01X 89.6(3) . 2_576 ?
O01T Bi0V O03P 67.3(3) . 2_576 ?
O01T Bi0V O03R 148.7(4) . . ?
O01X Bi0V Bi0J 93.8(2) 2_576 . ?
O01X Bi0V O01B 89.6(3) 2_576 . ?
O01X Bi0V O03P 91.3(3) 2_576 2_576 ?
O01X Bi0V O03R 73.9(3) 2_576 . ?
O03P Bi0V Bi0J 104.58(19) 2_576 . ?
O03P Bi0V O03R 137.6(4) 2_576 . ?
O03R Bi0V Bi0J 115.7(3) . . ?
Bi0F Bi0W Bi0F 90.414(15) 2_677 . ?
Bi0F Bi0W Bi10 60.027(13) . . ?
Bi0F Bi0W Bi10 60.162(13) 2_677 . ?
Bi10 Bi0W Bi0F 60.383(14) 2_677 2_677 ?
Bi10 Bi0W Bi0F 60.465(13) 2_677 . ?
Bi10 Bi0W Bi10 90.484(16) 2_677 . ?
O01G Bi0W Bi0F 40.41(17) 2_677 2_677 ?
O01G Bi0W Bi0F 97.04(15) 2_677 . ?
O01G Bi0W Bi10 97.50(16) 2_677 . ?
O01G Bi0W Bi10 39.37(16) 2_677 2_677 ?
O01G Bi0W O01Z 101.9(2) 2_677 2_677 ?
O01G Bi0W O026 154.0(2) 2_677 . ?
O01G Bi0W O24 63.05(14) 2_677 . ?
O01N Bi0W Bi0F 44.36(18) . . ?
O01N Bi0W Bi0F 99.21(18) . 2_677 ?
O01N Bi0W Bi10 102.19(17) . 2_677 ?
O01N Bi0W Bi10 40.42(18) . . ?
O01N Bi0W O01G 129.8(2) . 2_677 ?
O01N Bi0W O01Y 80.7(2) . 2_677 ?
O01N Bi0W O01Z 114.1(2) . 2_677 ?
O01N Bi0W O020 82.2(2) . 2_677 ?
O01N Bi0W O026 75.0(2) . . ?
O01N Bi0W O24 66.79(17) . . ?
O01Y Bi0W Bi0F 99.98(15) 2_677 . ?
O01Y Bi0W Bi0F 38.24(15) 2_677 2_677 ?
O01Y Bi0W Bi10 96.91(15) 2_677 2_677 ?
O01Y Bi0W Bi10 43.33(15) 2_677 . ?
O01Y Bi0W O01G 76.2(2) 2_677 2_677 ?
O01Y Bi0W O01Z 159.3(2) 2_677 2_677 ?
O01Y Bi0W O026 104.2(2) 2_677 . ?
O01Y Bi0W O24 64.28(15) 2_677 . ?
O01Z Bi0W Bi0F 142.10(15) 2_677 2_677 ?
O01Z Bi0W Bi0F 100.70(15) 2_677 . ?
O01Z Bi0W Bi10 154.33(15) 2_677 . ?
O01Z Bi0W Bi10 93.92(15) 2_677 2_677 ?
O020 Bi0W Bi0F 98.03(17) 2_677 2_677 ?
O020 Bi0W Bi0F 40.25(16) 2_677 . ?
O020 Bi0W Bi10 40.50(18) 2_677 2_677 ?
O020 Bi0W Bi10 97.61(16) 2_677 . ?
O020 Bi0W O01G 78.0(2) 2_677 2_677 ?
O020 Bi0W O01Y 127.9(2) 2_677 2_677 ?
O020 Bi0W O01Z 70.5(2) 2_677 2_677 ?
O020 Bi0W O026 118.1(3) 2_677 . ?
O020 Bi0W O24 63.72(17) 2_677 . ?
O026 Bi0W Bi0F 141.59(19) . 2_677 ?
O026 Bi0W Bi0F 108.35(18) . . ?
O026 Bi0W Bi10 157.9(2) . 2_677 ?
O026 Bi0W Bi10 100.08(17) . . ?
O026 Bi0W O01Z 68.4(2) . 2_677 ?
O24 Bi0W Bi0F 45.182(10) . . ?
O24 Bi0W Bi0F 45.232(11) . 2_677 ?
O24 Bi0W Bi10 45.527(11) . 2_677 ?
O24 Bi0W Bi10 44.957(11) . . ?
O24 Bi0W O01Z 133.75(16) . 2_677 ?
O24 Bi0W O026 141.20(16) . . ?
O01I Bi0X O025 84.7(3) . . ?
O01I Bi0X O080 87.0(3) . . ?
O01I Bi0X O09H 67.9(3) . . ?
O01P Bi0X O01I 82.7(3) . . ?
O01P Bi0X O025 75.2(3) . . ?
O01P Bi0X O080 110.9(3) . . ?
O01P Bi0X O09H 143.5(3) . . ?
O025 Bi0X O080 169.0(3) . . ?
O025 Bi0X O09H 80.7(3) . . ?
O09H Bi0X O080 89.5(4) . . ?
O01V Bi0Y O027 84.7(3) . . ?
O01V Bi0Y O03U 76.4(3) . . ?
O01V Bi0Y O06Q 71.8(3) . . ?
O027 Bi0Y O03U 140.9(3) . . ?
O027 Bi0Y O06Q 93.4(4) . . ?
O02N Bi0Y O01V 84.4(3) . . ?
O02N Bi0Y O027 75.4(3) . . ?
O02N Bi0Y O03U 69.0(3) . . ?
O02N Bi0Y O06Q 154.7(3) . . ?
O03U Bi0Y O06Q 112.2(4) . . ?
O019 Bi0Z Bi0C 98.58(19) . . ?
O019 Bi0Z O01F 90.0(3) . . ?
O019 Bi0Z O035 80.8(3) . . ?
O019 Bi0Z O04R 150.8(3) . . ?
O019 Bi0Z O2DA 74.5(4) . . ?
O01F Bi0Z Bi0C 37.5(2) . . ?
O01F Bi0Z O035 139.6(3) . . ?
O01F Bi0Z O04R 110.4(3) . . ?
O01F Bi0Z O2DA 87.3(4) . . ?
O01R Bi0Z Bi0C 37.7(2) . . ?
O01R Bi0Z O019 87.1(3) . . ?
O01R Bi0Z O01F 72.6(3) . . ?
O01R Bi0Z O035 67.7(3) . . ?
O01R Bi0Z O04R 79.8(4) . . ?
O01R Bi0Z O2DA 152.9(4) . . ?
O035 Bi0Z Bi0C 104.95(19) . . ?
O035 Bi0Z O2DA 126.7(4) . . ?
O04R Bi0Z Bi0C 86.9(3) . . ?
O04R Bi0Z O035 70.1(3) . . ?
O04R Bi0Z O2DA 125.3(5) . . ?
O2DA Bi0Z Bi0C 124.7(3) . . ?
Bi0F Bi10 Bi0F 89.930(16) . 2_677 ?
Bi0F Bi10 Bi0W 59.734(13) . . ?
Bi0F Bi10 Bi0W 59.624(13) 2_677 . ?
Bi0W Bi10 Bi0F 60.000(14) 2_677 . ?
Bi0W Bi10 Bi0F 60.004(13) 2_677 2_677 ?
Bi0W Bi10 Bi0W 89.515(16) 2_677 . ?
O01G Bi10 Bi0F 101.14(16) . 2_677 ?
O01G Bi10 Bi0F 39.29(18) . . ?
O01G Bi10 Bi0W 97.49(17) . . ?
O01G Bi10 Bi0W 44.23(17) . 2_677 ?
O01G Bi10 O01N 80.9(2) . . ?
O01G Bi10 O01V 110.1(2) . . ?
O01G Bi10 O01Y 129.3(2) . 2_677 ?
O01G Bi10 O020 81.3(3) . . ?
O01G Bi10 O027 75.0(2) . . ?
O01G Bi10 O24 65.81(16) . . ?
O01N Bi10 Bi0F 96.54(15) . 2_677 ?
O01N Bi10 Bi0F 44.42(17) . . ?
O01N Bi10 Bi0W 38.21(15) . . ?
O01N Bi10 Bi0W 100.88(17) . 2_677 ?
O01N Bi10 O01V 162.7(2) . . ?
O01N Bi10 O01Y 78.0(2) . 2_677 ?
O01N Bi10 O027 104.9(2) . . ?
O01N Bi10 O24 64.92(16) . . ?
O01V Bi10 Bi0F 94.41(15) . 2_677 ?
O01V Bi10 Bi0F 149.18(15) . . ?
O01V Bi10 Bi0W 145.71(15) . . ?
O01V Bi10 Bi0W 96.24(13) . 2_677 ?
O01Y Bi10 Bi0F 38.03(15) 2_677 2_677 ?
O01Y Bi10 Bi0F 99.05(18) 2_677 . ?
O01Y Bi10 Bi0W 96.11(16) 2_677 2_677 ?
O01Y Bi10 Bi0W 42.63(18) 2_677 . ?
O01Y Bi10 O01V 103.1(2) 2_677 . ?
O01Y Bi10 O027 155.1(2) 2_677 . ?
O01Y Bi10 O24 63.51(17) 2_677 . ?
O020 Bi10 Bi0F 40.26(15) . 2_677 ?
O020 Bi10 Bi0F 96.23(19) . . ?
O020 Bi10 Bi0W 38.97(19) . 2_677 ?
O020 Bi10 Bi0W 96.63(16) . . ?
O020 Bi10 O01N 127.2(2) . . ?
O020 Bi10 O01V 69.0(2) . . ?
O020 Bi10 O01Y 76.2(2) . 2_677 ?
O020 Bi10 O027 117.5(2) . . ?
O020 Bi10 O24 62.42(18) . . ?
O027 Bi10 Bi0F 99.77(19) . . ?
O027 Bi10 Bi0F 157.16(17) . 2_677 ?
O027 Bi10 Bi0W 107.31(17) . 2_677 ?
O027 Bi10 Bi0W 142.74(18) . . ?
O027 Bi10 O01V 66.9(2) . . ?
O027 Bi10 O24 140.51(19) . . ?
O24 Bi10 Bi0F 45.012(11) . . ?
O24 Bi10 Bi0F 44.919(11) . 2_677 ?
O24 Bi10 Bi0W 45.039(11) . 2_677 ?
O24 Bi10 Bi0W 44.477(10) . . ?
O24 Bi10 O01V 131.36(14) . . ?
Bi01 Bi11 Bi01 88.241(16) 2_576 . ?
Bi01 Bi11 Bi04 58.536(12) 2_576 2_576 ?
Bi04 Bi11 Bi01 59.479(13) . 2_576 ?
Bi04 Bi11 Bi01 58.272(13) . . ?
Bi04 Bi11 Bi01 58.975(13) 2_576 . ?
Bi04 Bi11 Bi04 87.679(15) . 2_576 ?
O01A Bi11 Bi01 96.24(19) 2_576 . ?
O01A Bi11 Bi01 43.79(17) 2_576 2_576 ?
O01A Bi11 Bi04 38.63(19) 2_576 2_576 ?
O01A Bi11 Bi04 99.89(17) 2_576 . ?
O01A Bi11 O01D 79.1(2) 2_576 . ?
O01A Bi11 O01J 125.7(2) 2_576 . ?
O01A Bi11 O025 107.2(3) 2_576 . ?
O01A Bi11 O02G 70.6(2) 2_576 . ?
O01A Bi11 O08J 64.93(18) 2_576 . ?
O01D Bi11 Bi01 97.72(15) . 2_576 ?
O01D Bi11 Bi01 36.75(16) . . ?
O01D Bi11 Bi04 43.01(16) . 2_576 ?
O01D Bi11 Bi04 93.28(15) . . ?
O01D Bi11 O025 160.0(2) . . ?
O01D Bi11 O02G 99.5(2) . . ?
O01D Bi11 O08J 62.08(14) . . ?
O01J Bi11 Bi01 39.72(16) . . ?
O01J Bi11 Bi01 94.20(15) . 2_576 ?
O01J Bi11 Bi04 37.34(15) . . ?
O01J Bi11 Bi04 95.12(16) . 2_576 ?
O01J Bi11 O01D 74.5(2) . . ?
O01J Bi11 O025 113.8(2) . . ?
O01J Bi11 O02G 159.6(2) . . ?
O01J Bi11 O08J 60.78(16) . . ?
O023 Bi11 Bi01 97.42(18) . . ?
O023 Bi11 Bi01 40.11(17) . 2_576 ?
O023 Bi11 Bi04 41.86(19) . . ?
O023 Bi11 Bi04 96.31(16) . 2_576 ?
O023 Bi11 O01A 81.6(2) . 2_576 ?
O023 Bi11 O01D 125.9(2) . . ?
O023 Bi11 O01J 77.2(2) . . ?
O023 Bi11 O025 74.0(2) . . ?
O023 Bi11 O02G 120.4(3) . . ?
O023 Bi11 O08J 63.96(17) . . ?
O025 Bi11 Bi01 99.65(18) . 2_576 ?
O025 Bi11 Bi01 153.27(19) . . ?
O025 Bi11 Bi04 104.01(18) . . ?
O025 Bi11 Bi04 145.78(19) . 2_576 ?
O025 Bi11 O02G 66.1(2) . . ?
O025 Bi11 O08J 137.88(17) . . ?
O02G Bi11 Bi01 106.04(17) . 2_576 ?
O02G Bi11 Bi01 136.16(16) . . ?
O02G Bi11 Bi04 93.16(15) . 2_576 ?
O02G Bi11 Bi04 162.07(17) . . ?
O08J Bi11 Bi01 44.447(10) . 2_576 ?
O08J Bi11 Bi01 43.794(11) . . ?
O08J Bi11 Bi04 43.940(10) . . ?
O08J Bi11 Bi04 43.739(10) . 2_576 ?
O08J Bi11 O02G 134.16(16) . . ?
Bi0S Bi12 Bi0P 62.861(13) 2_677 2_677 ?
O01M Bi12 Bi0P 33.42(18) 2_677 2_677 ?
O01M Bi12 Bi0S 33.1(2) 2_677 2_677 ?
O01M Bi12 O01V 121.1(2) 2_677 . ?
O01M Bi12 O01Z 118.0(3) 2_677 . ?
O01V Bi12 Bi0P 154.50(16) . 2_677 ?
O01V Bi12 Bi0S 93.46(17) . 2_677 ?
O01V Bi12 O01Z 108.3(2) . . ?
O01Z Bi12 Bi0P 91.60(15) . 2_677 ?
O01Z Bi12 Bi0S 150.91(15) . 2_677 ?
O020 Bi12 Bi0P 93.23(19) . 2_677 ?
O020 Bi12 Bi0S 91.92(18) . 2_677 ?
O020 Bi12 O01M 81.5(3) . 2_677 ?
O020 Bi12 O01V 77.4(3) . . ?
O020 Bi12 O01Z 74.9(3) . . ?
O02E Ti13 O02D 84.7(3) . . ?
O02E Ti13 O02J 166.3(4) . . ?
O02E Ti13 O032 95.1(4) . . ?
O02J Ti13 O02D 81.8(3) . . ?
O02J Ti13 O032 85.8(3) . . ?
O02W Ti13 O02D 96.5(4) . . ?
O02W Ti13 O02E 93.6(4) . . ?
O02W Ti13 O02J 85.6(3) . . ?
O02W Ti13 O02X 94.3(4) . . ?
O02W Ti13 O032 171.2(3) . . ?
O02X Ti13 O02D 169.1(4) . . ?
O02X Ti13 O02E 96.3(4) . . ?
O02X Ti13 O02J 97.3(4) . . ?
O02X Ti13 O032 85.5(4) . . ?
O032 Ti13 O02D 83.7(3) . . ?
O02F Ti14 O02S 84.0(3) . . ?
O02O Ti14 O02F 168.4(4) . . ?
O02O Ti14 O02S 96.4(4) . . ?
O02O Ti14 O02Z 85.3(4) . . ?
O02O Ti14 O03O 97.1(4) . . ?
O02U Ti14 O02F 85.5(3) . . ?
O02U Ti14 O02O 94.5(3) . . ?
O02U Ti14 O02S 169.0(4) . . ?
O02U Ti14 O02Z 100.1(4) . . ?
O02U Ti14 O03O 93.5(4) . . ?
O02Z Ti14 O02F 83.2(4) . . ?
O02Z Ti14 O02S 82.0(4) . . ?
O03O Ti14 O02F 94.5(4) . . ?
O03O Ti14 O02S 84.0(4) . . ?
O03O Ti14 O02Z 166.0(4) . . ?
O02H Ti15 O02M 85.1(4) . . ?
O02H Ti15 O02Y 80.8(4) . . ?
O02K Ti15 O02H 86.3(4) . . ?
O02K Ti15 O02M 169.8(4) . . ?
O02K Ti15 O02T 91.3(5) . . ?
O02K Ti15 O02Y 100.4(5) . . ?
O02K Ti15 O03W 93.1(5) . . ?
O02T Ti15 O02H 97.8(4) . . ?
O02T Ti15 O02M 84.3(4) . . ?
O02T Ti15 O02Y 168.1(5) . . ?
O02T Ti15 O03W 96.8(4) . . ?
O02Y Ti15 O02M 83.8(4) . . ?
O03W Ti15 O02H 165.4(5) . . ?
O03W Ti15 O02M 96.6(4) . . ?
O03W Ti15 O02Y 84.9(4) . . ?
O030 Ti16 O03B 84.2(4) . . ?
O030 Ti16 O03C 83.8(4) . . ?
O03B Ti16 O03C 83.8(4) . . ?
O03N Ti16 O030 166.9(5) . . ?
O03N Ti16 O03B 99.3(4) . . ?
O03N Ti16 O03C 84.0(5) . . ?
O03X Ti16 O030 84.6(4) . . ?
O03X Ti16 O03B 168.6(5) . . ?
O03X Ti16 O03C 96.6(4) . . ?
O03X Ti16 O03N 92.0(5) . . ?
O04I Ti16 O030 100.0(5) . . ?
O04I Ti16 O03B 85.8(4) . . ?
O04I Ti16 O03C 168.5(4) . . ?
O04I Ti16 O03N 92.8(6) . . ?
O04I Ti16 O03X 94.6(5) . . ?
O03S Ti17 O037 83.4(4) . . ?
O047 Ti17 O037 101.0(4) . . ?
O047 Ti17 O03S 85.5(4) . . ?
O047 Ti17 O04G 170.8(4) . . ?
O047 Ti17 O04U 91.7(4) . . ?
O04G Ti17 O037 81.1(4) . . ?
O04G Ti17 O03S 85.9(4) . . ?
O04K Ti17 O037 167.1(5) . . ?
O04K Ti17 O03S 98.2(4) . . ?
O04K Ti17 O047 91.9(5) . . ?
O04K Ti17 O04G 86.2(4) . . ?
O04K Ti17 O04U 94.9(4) . . ?
O04U Ti17 O037 84.5(4) . . ?
O04U Ti17 O03S 166.7(4) . . ?
O04U Ti17 O04G 97.4(4) . . ?
O03Z Ti18 O041 86.0(4) . . ?
O03Z Ti18 O044 81.5(4) . . ?
O041 Ti18 O044 85.3(4) . . ?
O043 Ti18 O03Z 98.4(6) . . ?
O043 Ti18 O041 85.2(5) . . ?
O043 Ti18 O044 170.5(5) . . ?
O043 Ti18 O04A 96.4(6) . . ?
O043 Ti18 O04M 94.1(5) . . ?
O04A Ti18 O03Z 165.2(5) . . ?
O04A Ti18 O041 94.7(5) . . ?
O04A Ti18 O044 83.8(5) . . ?
O04A Ti18 O04M 93.8(5) . . ?
O04M Ti18 O03Z 85.7(5) . . ?
O04M Ti18 O041 171.5(5) . . ?
O04M Ti18 O044 95.4(5) . . ?
Bi0K O019 Bi07 106.0(3) 2_576 2_576 ?
Bi0Z O019 Bi07 124.7(4) . 2_576 ?
Bi0Z O019 Bi0K 122.3(3) . 2_576 ?
Bi04 O01A Bi01 94.0(2) . . ?
Bi04 O01A Bi11 102.5(3) . 2_576 ?
Bi0J O01A Bi01 118.2(3) . . ?
Bi0J O01A Bi04 118.4(3) . . ?
Bi0J O01A Bi11 121.9(3) . 2_576 ?
Bi11 O01A Bi01 96.4(3) 2_576 . ?
Bi0U O01B Bi0J 108.6(3) . . ?
Bi0V O01B Bi0J 109.8(3) . . ?
Bi0V O01B Bi0U 140.9(4) . . ?
Bi0L O01C Bi0G 104.9(3) . 2_677 ?
Bi0R O01C Bi0G 116.3(3) . 2_677 ?
Bi0R O01C Bi0L 134.6(3) . . ?
Bi01 O01D Bi04 99.1(2) . 2_576 ?
Bi01 O01D Bi11 101.0(3) . . ?
Bi04 O01D Bi11 93.4(2) 2_576 . ?
Bi07 O01D Bi01 120.4(3) . . ?
Bi07 O01D Bi04 120.0(3) . 2_576 ?
Bi07 O01D Bi11 117.8(3) . . ?
Bi0Q O01E Bi0J 114.4(3) . . ?
Bi0U O01E Bi0J 107.6(3) . . ?
Bi0U O01E Bi0Q 123.2(4) . . ?
Bi0T O01F Bi0C 110.3(3) . . ?
Bi0T O01F Bi0Z 138.1(4) . . ?
Bi0Z O01F Bi0C 107.4(4) . . ?
Bi05 O01G Bi0F 120.9(3) . . ?
Bi05 O01G Bi0W 116.0(3) . 2_677 ?
Bi05 O01G Bi10 120.3(3) . . ?
Bi0F O01G Bi0W 95.5(2) . 2_677 ?
Bi10 O01G Bi0F 102.5(2) . . ?
Bi10 O01G Bi0W 96.4(3) . 2_677 ?
Bi0D O01H Bi0H 102.0(3) . . ?
Bi0U O01H Bi0D 125.7(4) . . ?
Bi0U O01H Bi0H 115.0(3) . . ?
Bi0A O01I Bi0H 101.6(3) . . ?
Bi0X O01I Bi0A 124.3(3) . . ?
Bi0X O01I Bi0H 122.4(3) . . ?
Bi01 O01J Bi11 98.9(3) . . ?
Bi04 O01J Bi01 100.7(3) . . ?
Bi04 O01J Bi11 101.0(3) . . ?
Bi0H O01J Bi01 115.0(3) . . ?
Bi0H O01J Bi04 123.3(3) . . ?
Bi0H O01J Bi11 114.3(3) . . ?
Bi03 O01K Bi0G 112.2(3) . 2_677 ?
Bi03 O01K Bi0L 133.6(3) . . ?
Bi0L O01K Bi0G 111.1(3) . 2_677 ?
Bi0A O01L Bi0H 102.2(3) . . ?
Bi0D O01L Bi0A 130.1(3) . . ?
Bi0D O01L Bi0H 105.7(3) . . ?
Bi0P O01M Bi12 109.7(3) . 2_677 ?
Bi0S O01M Bi0P 126.9(4) . . ?
Bi0S O01M Bi12 110.0(3) . 2_677 ?
Bi0M O01N Bi0F 118.2(3) . . ?
Bi0M O01N Bi0W 120.1(3) . . ?
Bi0M O01N Bi10 120.9(3) . . ?
Bi0W O01N Bi0F 96.6(2) . . ?
Bi0W O01N Bi10 101.4(3) . . ?
Bi10 O01N Bi0F 94.2(2) . . ?
Bi06 O01O Bi0M 111.9(3) . . ?
Bi08 O01O Bi06 132.3(3) . . ?
Bi08 O01O Bi0M 113.9(3) . . ?
Bi0T O01P Bi0C 108.2(3) . . ?
Bi0T O01P Bi0X 126.5(4) . . ?
Bi0X O01P Bi0C 112.1(4) . . ?
Bi03 O01Q Bi0G 104.2(3) 2_677 . ?
Bi09 O01Q Bi03 123.6(3) . 2_677 ?
Bi09 O01Q Bi0G 125.5(4) . . ?
Bi0O O01R Bi0C 114.6(3) . . ?
Bi0Z O01R Bi0C 107.8(3) . . ?
Bi0Z O01R Bi0O 132.5(4) . . ?
Bi0B O01S Bi0F 108.1(3) . . ?
Bi0B O01S Bi0S 125.0(4) . . ?
Bi0S O01S Bi0F 106.2(3) . . ?
Bi0N O01T Bi0J 115.1(3) 2_576 . ?
Bi0V O01T Bi0J 108.6(3) . . ?
Bi0V O01T Bi0N 135.1(4) . 2_576 ?
Bi0D O01U Bi01 105.8(3) 2_576 2_576 ?
Bi0O O01U Bi01 107.0(3) . 2_576 ?
Bi0O O01U Bi0D 123.0(4) . 2_576 ?
Bi0R O01V Bi10 109.5(3) . . ?
Bi0R O01V Bi12 106.0(3) . . ?
Bi0Y O01V Bi0R 124.7(3) . . ?
Bi0Y O01V Bi10 99.9(3) . . ?
Bi0Y O01V Bi12 116.8(3) . . ?
Bi12 O01V Bi10 95.5(2) . . ?
Bi09 O01W Bi05 109.6(4) . . ?
Bi09 O01W Bi0B 132.3(4) . . ?
Bi0B O01W Bi05 114.4(3) . . ?
Bi0O O01X Bi0C 101.0(3) . . ?
Bi0V O01X Bi0C 122.7(3) 2_576 . ?
Bi0V O01X Bi0O 120.8(4) 2_576 . ?
Bi0F O01Y Bi0W 99.4(3) . 2_677 ?
Bi0F O01Y Bi10 99.2(2) . 2_677 ?
Bi0G O01Y Bi0F 121.1(3) . . ?
Bi0G O01Y Bi0W 119.6(3) . 2_677 ?
Bi0G O01Y Bi10 118.3(3) . 2_677 ?
Bi0W O01Y Bi10 94.0(3) 2_677 2_677 ?
Bi02 O01Z Bi0W 100.7(3) 2_677 2_677 ?
Bi02 O01Z Bi12 108.6(3) 2_677 . ?
Bi0I O01Z Bi02 123.5(3) . 2_677 ?
Bi0I O01Z Bi0W 113.6(3) . 2_677 ?
Bi0I O01Z Bi12 111.6(3) . . ?
Bi12 O01Z Bi0W 94.5(2) . 2_677 ?
Bi0W O020 Bi0F 101.1(3) 2_677 2_677 ?
Bi0W O020 Bi10 100.5(3) 2_677 . ?
Bi10 O020 Bi0F 99.6(2) . 2_677 ?
Bi12 O020 Bi0F 115.2(3) . 2_677 ?
Bi12 O020 Bi0W 119.1(3) . 2_677 ?
Bi12 O020 Bi10 118.1(3) . . ?
Bi04 O021 Bi0H 93.4(2) . . ?
Bi0Q O021 Bi04 101.4(3) . . ?
Bi0Q O021 Bi0H 114.2(3) . . ?
Bi0T O021 Bi04 112.6(3) . . ?
Bi0T O021 Bi0H 109.4(3) . . ?
Bi0T O021 Bi0Q 121.8(3) . . ?
Bi08 O022 Bi0M 102.6(3) . . ?
Bi0L O022 Bi08 120.4(3) . . ?
Bi0L O022 Bi0M 123.9(3) . . ?
Bi01 O023 Bi04 96.4(2) 2_576 . ?
Bi0C O023 Bi01 121.3(3) . 2_576 ?
Bi0C O023 Bi04 116.6(3) . . ?
Bi0C O023 Bi11 118.6(3) . . ?
Bi11 O023 Bi01 100.7(2) . 2_576 ?
Bi11 O023 Bi04 98.7(3) . . ?
Bi04 O024 Bi0J 90.3(2) 2_576 2_576 ?
Bi0K O024 Bi04 113.9(4) . 2_576 ?
Bi0K O024 Bi0J 123.8(3) . 2_576 ?
Bi0K O024 Bi0Q 124.2(3) . 2_576 ?
Bi0Q O024 Bi04 99.4(3) 2_576 2_576 ?
Bi0Q O024 Bi0J 98.0(3) 2_576 2_576 ?
Bi0N O025 Bi0C 125.4(4) . . ?
Bi0N O025 Bi0X 123.5(3) . . ?
Bi0N O025 Bi11 106.2(3) . . ?
Bi0X O025 Bi0C 97.5(3) . . ?
Bi0X O025 Bi11 106.5(3) . . ?
Bi11 O025 Bi0C 92.5(2) . . ?
Bi02 O026 Bi0W 102.3(3) . . ?
Bi03 O026 Bi02 123.9(3) . . ?
Bi03 O026 Bi0W 112.4(3) . . ?
Bi08 O027 Bi0Y 126.2(4) . . ?
Bi08 O027 Bi10 111.4(3) . . ?
Bi0Y O027 Bi10 103.5(3) . . ?
Bi07 O028 Bi0K 110.6(3) . . ?
Bi0E O028 Bi07 113.1(3) . . ?
Bi0E O028 Bi0K 135.5(4) . . ?
Bi0A O029 Bi07 121.7(4) . . ?
Bi0A O029 Bi0E 129.0(4) . . ?
Bi0E O029 Bi07 104.1(3) . . ?
Bi09 O02C Bi05 108.2(4) . . ?
Bi09 O02C Bi0I 139.8(4) . . ?
Bi0I O02C Bi05 109.1(3) . . ?
C050 O02D Ti13 133.2(7) . . ?
C058 O02E Ti13 132.2(8) . . ?
C05R O02F Ti14 130.4(7) . . ?
Bi0E O02G Bi0J 123.9(3) . 2_576 ?
Bi0E O02G Bi0N 121.9(3) . . ?
Bi0E O02G Bi11 112.9(3) . . ?
Bi0N O02G Bi0J 99.7(3) . 2_576 ?
Bi0N O02G Bi11 100.7(3) . . ?
Bi11 O02G Bi0J 91.9(2) . 2_576 ?
C05F O02H Ti15 134.7(9) . . ?
Bi03 O02I Bi0L 92.6(2) . . ?
C050 O02I Bi03 127.8(7) . . ?
C050 O02I Bi0L 139.5(7) . . ?
C06N O02J Ti13 135.6(8) . . ?
C03G O02K Ti15 131.1(9) . . ?
C04F O02M Ti15 133.4(9) . . ?
Bi0I O02N Bi05 106.4(3) . . ?
Bi0Y O02N Bi05 113.9(3) . . ?
Bi0Y O02N Bi0I 123.9(4) . . ?
C060 O02O Ti14 132.8(8) . . ?
Bi06 O02P Bi05 123.9(3) . . ?
Bi06 O02P Bi0B 120.8(4) . . ?
Bi0B O02P Bi05 101.7(3) . . ?
Bi06 O02Q Bi0M 106.5(3) . . ?
Bi0P O02Q Bi06 136.4(4) . . ?
Bi0P O02Q Bi0M 114.4(3) . . ?
C05G O02S Ti14 131.3(8) . . ?
C053 O02T Ti15 134.2(9) . . ?
C05V O02U Ti14 131.5(7) . . ?
C04F O02V Bi0K 123.4(8) . . ?
C05O O02W Ti13 135.9(7) . . ?
C05B O02X Ti13 134.2(8) . . ?
C05S O02Y Ti15 134.7(11) . . ?
C05I O02Z Ti14 134.3(8) . . ?
C05E O030 Ti16 133.2(9) . . ?
C08B O032 Ti13 134.1(8) . . ?
C05G O035 Bi0Z 142.3(8) . . ?
C061 O036 Bi0P 115.8(8) . . ?
C07V O037 Ti17 135.1(8) . . ?
C05R O038 Bi0A 116.0(8) . 2_576 ?
C056 O03A Bi0L 129.4(10) . 2_677 ?
C056 O03B Ti16 133.6(9) . . ?
C06R O03C Ti16 134.4(10) . . ?
Bi06 O03E Bi0B 86.4(3) . . ?
C061 O03E Bi06 139.9(8) . . ?
C061 O03E Bi0B 129.9(8) . . ?
Bi02 O03F Bi0M 107.2(5) . . ?
Bi02 O03F Bi0P 129.6(5) . . ?
Bi0P O03F Bi0M 100.2(4) . . ?
O02K C03G C04J 118.4(14) . . ?
O02K C03G C057 118.8(13) . . ?
C04J C03G C057 122.6(14) . . ?
Bi03 O03H Bi09 89.5(3) . 2_677 ?
C089 O03H Bi03 133.7(8) . . ?
C089 O03H Bi09 135.1(7) . 2_677 ?
Bi06 O03K Bi08 93.7(2) . . ?
C07V O03K Bi06 136.3(8) . . ?
C07V O03K Bi08 129.0(8) . . ?
C077 O03N Ti16 131.2(9) . . ?
C06U O03O Ti14 136.7(9) . . ?
Bi0V O03P Bi0N 90.7(3) 2_576 . ?
C05C O03P Bi0N 128.6(9) . . ?
C05C O03P Bi0V 137.6(8) . 2_576 ?
Bi0V O03R Bi0O 85.0(3) . 2_576 ?
C052 O03R Bi0O 136.4(10) . 2_576 ?
C052 O03R Bi0V 137.1(10) . . ?
C08E O03S Ti17 134.7(9) . . ?
Bi09 O03T Bi0B 92.0(3) . . ?
C05E O03T Bi09 136.9(8) . . ?
C05E O03T Bi0B 130.9(8) . . ?
Bi0I O03U Bi0Y 86.9(3) . . ?
C07E O03U Bi0I 130.3(9) . . ?
C07E O03U Bi0Y 96.8(9) . . ?
C05M O03W Ti15 134.9(10) . . ?
C07H O03X Ti16 135.4(10) . . ?
C07L O03Z Ti18 135.1(9) . . ?
C71 O041 Ti18 133.9(10) . . ?
C112 O043 Ti18 135.1(11) . . ?
C05C O044 Ti18 133.2(9) . . ?
C08T O047 Ti17 131.5(7) . . ?
Bi0H O048 Bi0A 78.8(2) . . ?
C07J O048 Bi0A 118.7(8) . . ?
C07J O048 Bi0H 107.3(8) . . ?
C07D O04A Ti18 136.5(10) . . ?
C052 O04B Bi0D 118.8(11) . . ?
C08E O04D Bi09 128.5(10) . . ?
O02M C04F C06B 120.6(13) . . ?
O02V C04F O02M 119.6(12) . . ?
O02V C04F C06B 119.8(13) . . ?
C08Z O04G Ti17 132.7(8) . . ?
C45 O04I Ti16 133.0(9) . . ?
C03G C04J C064 118.9(17) . . ?
C085 O04K Ti17 133.2(9) . . ?
C087 O04M Ti18 130.5(11) . . ?
C089 O04P Bi02 116.6(8) . . ?
C06I C04Q C089 119.1(14) . . ?
C06X C04Q C06I 118.4(11) . . ?
C06X C04Q C089 122.4(14) . . ?
C07L O04R Bi0Z 128.2(10) . . ?
C08R O04U Ti17 133.4(8) . . ?
C07J O04X Bi0D 125.4(8) . . ?
C051 C04Y C05B 118.5(14) . . ?
C05V C04Z C05R 122.1(11) . . ?
C09C C04Z C05R 119.3(10) . . ?
C09C C04Z C05V 118.5(10) . . ?
O02D C050 C065 118.3(10) . . ?
O02I C050 O02D 120.6(10) . . ?
O02I C050 C065 121.1(11) . . ?
C05H C051 C04Y 122.2(16) . . ?
O03R C052 O04B 117.6(17) . . ?
O03R C052 C055 125.2(17) . . ?
O04B C052 C055 117.1(15) . . ?
O02T C053 C06B 124.8(12) . . ?
O02T C053 C55 115.5(14) . . ?
C06B C053 C55 119.6(14) . . ?
C09B O054 Bi0T 138.3(9) . . ?
O03A C056 O03B 122.2(13) . . ?
O03A C056 C066 119.7(14) . . ?
O03B C056 C066 118.1(13) . . ?
C03G C057 C05F 124.8(13) . . ?
C03G C057 C05T 117.3(14) . . ?
C05T C057 C05F 117.8(13) . . ?
O02E C058 C065 124.8(10) . . ?
O02E C058 C06A 118.3(12) . . ?
C065 C058 C06A 116.9(12) . . ?
C8BA O059 Bi0U 132.3(9) . . ?
C099 C05A C061 120.3(13) . . ?
C099 C05A C62 116.6(14) . . ?
C62 C05A C061 123.1(13) . . ?
O02X C05B C04Y 117.6(12) . . ?
O02X C05B C06F 123.4(12) . . ?
C06F C05B C04Y 119.0(13) . . ?
O03P C05C O044 118.7(12) . . ?
O03P C05C C37 121.8(14) . . ?
O044 C05C C37 119.6(13) . . ?
C4BA C05D C197 120.0 . . ?
C4BA C05D C5DA 129.5(17) . . ?
C197 C05D C5DA 110.4(17) . . ?
C05D C4BA C118 120.0 . . ?
O44 C4BA C05D 131(2) . . ?
O44 C4BA C118 109(2) . . ?
C4BA C118 C117 120.0 . . ?
C3BA C117 C118 120.0 . . ?
C117 C3BA C197 120.0 . . ?
C3BA C197 C05D 120.0 . . ?
O030 C05E C07N 120.1(12) . . ?
O03T C05E O030 119.9(11) . . ?
O03T C05E C07N 120.0(12) . . ?
O02H C05F C057 116.5(12) . . ?
O03Y C05F O02H 123.4(13) . . ?
O03Y C05F C057 120.0(12) . . ?
O02S C05G O035 118.5(11) . . ?
O02S C05G C079 123.2(11) . . ?
O035 C05G C079 118.3(11) . . ?
C051 C05H C06C 120.1(17) . . ?
O02Z C05I C07F 118.2(13) . . ?
O03M C05I O02Z 121.2(11) . . ?
O03M C05I C07F 120.6(13) . . ?
C05T C05J C064 119.8(16) . . ?
C53 C05K C066 118.3(15) . . ?
C55 C05L C07U 124.9(15) . . ?
O03W C05M C062 123.3(13) . . ?
O03W C05M C076 117.4(15) . . ?
C062 C05M C076 119.2(16) . . ?
O02W C05O C06K 118.6(10) . . ?
O02W C05O C07G 121.7(10) . . ?
C07G C05O C06K 119.7(11) . . ?
C072 O05Q Bi0S 115(2) . . ?
O02F C05R O038 120.4(10) . . ?
O02F C05R C04Z 121.5(10) . . ?
O038 C05R C04Z 118.1(11) . . ?
O02Y C05S C062 119.7(17) . . ?
O04N C05S O02Y 122.2(15) . . ?
O04N C05S C062 118.1(16) . . ?
C05J C05T C057 121.2(15) . . ?
C07F C05U C070 118.8(14) . . ?
O02U C05V C04Z 119.7(10) . . ?
O02U C05V C07A 121.3(10) . . ?
C07A C05V C04Z 119.0(12) . . ?
Bi08 O05W Bi0L 85.8(4) . . ?
C069 O05W Bi08 123.4(14) . . ?
C069 O05W Bi0L 129.7(14) . . ?
C46 C05X C07B 119.9(14) . . ?
C07N C05Y C46 120.6(14) . . ?
O02O C060 C07F 124.8(10) . . ?
O02O C060 C086 118.5(12) . . ?
C07F C060 C086 116.7(12) . . ?
O036 C061 C05A 117.1(12) . . ?
O03E C061 O036 121.4(12) . . ?
O03E C061 C05A 121.5(11) . . ?
C05M C062 C05S 121.8(15) . . ?
C05M C062 C07O 119.7(15) . . ?
C07O C062 C05S 118.4(16) . . ?
C05J C064 C04J 120.1(19) . . ?
C058 C065 C050 120.3(12) . . ?
C074 C065 C050 118.5(12) . . ?
C074 C065 C058 121.2(11) . . ?
C05K C066 C056 115.4(13) . . ?
C45 C066 C056 124.0(14) . . ?
C45 C066 C05K 120.6(13) . . ?
C06J C068 C07Q 116.4(16) . . ?
O05W C069 O06Q 124(2) . . ?
O05W C069 C09F 112(2) . . ?
O06Q C069 C09F 124(2) . . ?
C075 C06A C058 119.9(12) . . ?
C053 C06B C04F 120.0(13) . . ?
C083 C06B C04F 118.7(13) . . ?
C083 C06B C053 121.3(13) . . ?
C05H C06C C06F 119.7(15) . . ?
C05B C06F C08B 122.4(13) . . ?
C06C C06F C05B 120.2(13) . . ?
C06C C06F C08B 117.4(12) . . ?
C51 C06I C04Q 123.0(15) . . ?
C079 C06J C068 123.5(14) . . ?
C07P C06K C05O 120.3(12) . . ?
C070 C06L C086 121.0(12) . . ?
C05N C06M C114 120.0 . . ?
C05N C06M C072 117(2) . . ?
C114 C06M C072 123(2) . . ?
C162 C05N C06M 120.0 . . ?
C05N C162 C155 120.0 . . ?
C162 C155 C108 120.0 . . ?
C114 C108 C155 120.0 . . ?
C108 C114 C06M 120.0 . . ?
O84 C114 C06M 136(2) . . ?
O84 C114 C108 104(2) . . ?
O02J C06N C07G 117.3(11) . . ?
O03V C06N O02J 121.8(11) . . ?
O03V C06N C07G 120.9(11) . . ?
C5DA O06O Bi02 94.1(15) . . ?
Bi0R O06Q Bi0Y 89.3(4) . . ?
C069 O06Q Bi0R 126.7(14) . . ?
C069 O06Q Bi0Y 120.7(15) . . ?
O03C C06R C41 119.2(14) . . ?
O046 C06R O03C 120.7(16) . . ?
O046 C06R C41 120.1(16) . . ?
C08Y C06T C06X 116.3(15) . . ?
O03O C06U C079 122.5(13) . . ?
O03O C06U C07Z 120.1(12) . . ?
C07Z C06U C079 117.4(14) . . ?
C08G C06V C07V 121.4(11) . . ?
C08G C06V C08R 119.7(11) . . ?
C08R C06V C07V 118.9(12) . . ?
O033 C06X C04Q 122.9(12) . . ?
O033 C06X C06T 115.7(15) . . ?
C04Q C06X C06T 121.3(14) . . ?
C06L C070 C05U 119.2(14) . . ?
O05Q C072 C06M 107(3) . . ?
O05Q C072 O37 145(3) . . ?
O37 C072 C06M 107(2) . . ?
C075 C073 C074 117.1(14) . . ?
C065 C074 C073 121.1(13) . . ?
C06A C075 C073 123.7(12) . . ?
C63 C076 C05M 120.7(19) . . ?
C06J C079 C05G 121.3(12) . . ?
C06J C079 C06U 120.2(14) . . ?
C06U C079 C05G 118.4(13) . . ?
C081 C07A C05V 121.9(11) . . ?
C07H C07B C05X 120.9(15) . . ?
O04A C07D C37 119.3(13) . . ?
C78 C07D O04A 118.9(17) . . ?
C78 C07D C37 121.9(19) . . ?
O03U C07E C07I 117.0(13) . . ?
O042 C07E O03U 119.2(14) . . ?
O042 C07E C07I 123.0(13) . . ?
C05U C07F C05I 116.5(13) . . ?
C060 C07F C05I 121.1(12) . . ?
C060 C07F C05U 122.4(11) . . ?
C05O C07G C06N 123.2(11) . . ?
C07S C07G C05O 117.9(11) . . ?
C07S C07G C06N 119.0(11) . . ?
O03X C07H C07B 119.0(14) . . ?
O03X C07H C07N 121.8(12) . . ?
C07B C07H C07N 119.2(14) . . ?
C08X C07I C07E 124.4(14) . . ?
C08X C07I C58 119.6(15) . . ?
C58 C07I C07E 116.0(13) . . ?
O048 C07J O04X 123.3(12) . . ?
O048 C07J C06Y 120.0(11) . . ?
O04X C07J C06Y 116.6(13) . . ?
O03Z C07L C42 115.0(14) . . ?
O04R C07L O03Z 125.1(14) . . ?
O04R C07L C42 119.9(15) . . ?
C05Y C07N C05E 119.3(13) . . ?
C05Y C07N C07H 120.2(12) . . ?
C07H C07N C05E 120.6(12) . . ?
C173 C07O C062 119(2) . . ?
C06K C07P C08L 120.3(13) . . ?
C068 C07Q C07Z 121.1(16) . . ?
C07G C07S C08L 122.7(13) . . ?
C083 C07U C05L 112.7(16) . . ?
O037 C07V C06V 119.5(10) . . ?
O03K C07V O037 122.4(11) . . ?
O03K C07V C06V 117.9(12) . . ?
O04S C C8DA 118.9(16) . . ?
C07Y C O04S 120.5(15) . . ?
C07Y C C8DA 120.5(16) . . ?
C087 C07X C52 115.4(19) . . ?
C C07Y C1CA 123.2(17) . . ?
C06U C07Z C07Q 121.3(15) . . ?
C09B O080 Bi0X 99.1(9) . . ?
C07A C081 C09I 119.1(11) . . ?
C06B C083 C07U 124.3(15) . . ?
O04K C085 C47 122.1(12) . . ?
O04K C085 C65 120.4(15) . . ?
C65 C085 C47 117.5(17) . . ?
C06L C086 C060 121.9(13) . . ?
O04M C087 C07X 117.3(18) . . ?
O04M C087 C42 122.3(15) . . ?
C42 C087 C07X 120.4(18) . . ?
O05Z C088 C33 123.4(15) . . ?
O05Z C088 C99 118.6(15) . . ?
C99 C088 C33 117.9(17) . . ?
O03H C089 C04Q 120.9(16) . . ?
O04P C089 O03H 121.2(13) . . ?
O04P C089 C04Q 117.9(15) . . ?
O032 C08B C06F 118.2(11) . . ?
O034 C08B O032 119.7(12) . . ?
O034 C08B C06F 121.9(13) . . ?
O03S C08E C09E 118.1(12) . . ?
O04D C08E O03S 120.8(13) . . ?
O04D C08E C09E 121.0(14) . . ?
C56 C08F C47 125.2(18) . . ?
C091 C08G C06V 123.1(12) . . ?
Bi01 O08J Bi01 179.999(12) 2_576 . ?
Bi01 O08J Bi11 90.675(14) 2_576 2_576 ?
Bi01 O08J Bi11 89.325(15) 2_576 . ?
Bi01 O08J Bi11 89.326(15) . 2_576 ?
Bi01 O08J Bi11 90.675(15) . . ?
Bi04 O08J Bi01 90.729(14) 2_576 . ?
Bi04 O08J Bi01 90.727(14) . 2_576 ?
Bi04 O08J Bi01 89.271(14) 2_576 2_576 ?
Bi04 O08J Bi01 89.272(14) . . ?
Bi04 O08J Bi04 180.0 . 2_576 ?
Bi04 O08J Bi11 90.212(14) . 2_576 ?
Bi04 O08J Bi11 90.210(14) 2_576 . ?
Bi04 O08J Bi11 89.789(14) 2_576 2_576 ?
Bi04 O08J Bi11 89.789(14) . . ?
Bi11 O08J Bi11 180.0 . 2_576 ?
O04L C08K C36 120.5(15) . . ?
O09H C08K O04L 113.2(15) . . ?
O09H C08K C36 126.3(18) . . ?
C07P C08L C07S 118.9(13) . . ?
C091 C08N C4CA 120.8(13) . . ?
O04U C08R C06V 123.9(10) . . ?
O04U C08R C4CA 118.0(12) . . ?
C4CA C08R C06V 118.1(13) . . ?
C07I C08X C61 121.3(16) . . ?
C06T C08Y C51 124.9(13) . . ?
O03D C08Z O04G 120.8(12) . . ?
O03D C08Z C47 118.4(16) . . ?
O04G C08Z C47 120.7(14) . . ?
C08G C091 C08N 119.6(13) . . ?
C05A C099 C107 118.1(17) . . ?
C8DA C9BA C0CA 120.6(14) . . ?
O054 C09B C33 116.9(15) . . ?
O080 C09B O054 124.3(14) . . ?
O080 C09B C33 118.8(13) . . ?
C04Z C09C C09I 120.4(11) . . ?
C08T C09E C08E 122.6(8) . . ?
C08T C09E C43 120.0 . . ?
C43 C09E C08E 117.4(9) . . ?
O047 C08T C09E 122.5(7) . . ?
O047 C08T C48 117.4(7) . . ?
C48 C08T C09E 120.0 . . ?
C08T C48 C93 120.0 . . ?
C100 C93 C48 120.0 . . ?
C93 C100 C43 120.0 . . ?
C100 C43 C09E 120.0 . . ?
Bi0A O09H Bi0X 92.7(4) . . ?
C08K O09H Bi0A 134.8(11) . . ?
C08K O09H Bi0X 130.6(11) . . ?
C081 C09I C09C 120.9(12) . . ?
Bi0S O09L Bi0R 130.4(6) . 2_677 ?
Bi0Q O09M Bi0T 91.0(5) . . ?
C39 O09M Bi0Q 126.6(16) . . ?
C39 O09M Bi0T 123.3(16) . . ?
C088 C33 C09B 117.4(14) . . ?
C91 C33 C088 119.1(14) . . ?
C91 C33 C09B 123.5(13) . . ?
C07D C37 C05C 124.2(16) . . ?
C81 C37 C05C 116.3(16) . . ?
C81 C37 C07D 119.5(16) . . ?
C087 C42 C07L 123.8(15) . . ?
C087 C42 C54 119.2(17) . . ?
C54 C42 C07L 116.9(16) . . ?
C08R C4CA C08N 118.5(14) . . ?
O04I C45 C066 122.3(13) . . ?
O04I C45 C98 117.2(14) . . ?
C066 C45 C98 120.5(15) . . ?
C05X C46 C05Y 119.2(14) . . ?
C085 C47 C08Z 122.1(15) . . ?
C08F C47 C085 117.8(14) . . ?
C08F C47 C08Z 119.9(15) . . ?
C06I C51 C08Y 116.0(16) . . ?
C76 C52 C07X 122(2) . . ?
C72 C53 C05K 119.0(18) . . ?
C76 C54 C42 122(2) . . ?
C05L C55 C053 116.9(16) . . ?
C80 C56 C08F 114(2) . . ?
O66 C58 C07I 121.7(17) . . ?
O66 C58 C95 124.0(19) . . ?
C95 C58 C07I 114.3(18) . . ?
C83 C61 C08X 121(2) . . ?
O04C C62 C05A 123.0(16) . . ?
O04C C62 C79 114.5(18) . . ?
C05A C62 C79 122.4(17) . . ?
C076 C63 C173 118.6(17) . . ?
C80 C65 C085 120.6(18) . . ?
O03Q C71 O041 119.6(12) . . ?
O03Q C71 C60 119.7(16) . . ?
O041 C71 C60 120.2(16) . . ?
C98 C72 C53 122.9(18) . . ?
C52 C76 C54 121(2) . . ?
C07D C78 C101 121(2) . . ?
C110 C79 C62 119(2) . . ?
C65 C80 C56 125.1(16) . . ?
C37 C81 C113 119(2) . . ?
C95 C83 C61 119(2) . . ?
O07C C5CA C134 120.5(13) . . ?
O07C C5CA C055 119.4(13) . . ?
C134 C5CA C055 120.0 . . ?
C5CA C134 C150 120.0 . . ?
C160 C150 C134 120.0 . . ?
C150 C160 C161 120.0 . . ?
C160 C161 C055 120.0 . . ?
C5CA C055 C052 127.3(13) . . ?
C161 C055 C052 112.7(13) . . ?
C161 C055 C5CA 120.0 . . ?
C33 C91 C138 124.0(17) . . ?
C83 C95 C58 124(2) . . ?
C72 C98 C45 118.2(17) . . ?
C144 C99 C088 120.1(18) . . ?
C78 C101 C113 123(2) . . ?
C106 C103 C098 120.0 . . ?
C103 C106 C128 120.0 . . ?
C09G C128 C106 120.0 . . ?
C06Y C09G C128 120.0 . . ?
C09G C06Y C07J 120.5(8) . . ?
C098 C06Y C07J 119.4(8) . . ?
C098 C06Y C09G 120.0 . . ?
O49 C098 C103 114.2(10) . . ?
O49 C098 C06Y 125.8(10) . . ?
C06Y C098 C103 120.0 . . ?
C110 C107 C099 124(2) . . ?
C41 C109 C126 120.0 . . ?
C109 C41 C06R 117.7(11) . . ?
C077 C41 C06R 122.3(11) . . ?
C077 C41 C109 120.0 . . ?
O03N C077 C41 122.8(11) . . ?
O03N C077 C86 117.1(11) . . ?
C41 C077 C86 120.0 . . ?
C077 C86 C124 120.0 . . ?
C126 C124 C86 120.0 . . ?
C124 C126 C109 120.0 . . ?
C107 C110 C79 120(2) . . ?
O043 C112 C60 122.9(11) . . ?
O043 C112 C130 117.1(11) . . ?
C60 C112 C130 120.0 . . ?
C112 C60 C71 121.2(13) . . ?
C122 C60 C71 118.6(13) . . ?
C122 C60 C112 120.0 . . ?
C0AA C122 C60 120.0 . . ?
C122 C0AA C0BA 120.0 . . ?
C130 C0BA C0AA 120.0 . . ?
C0BA C130 C112 120.0 . . ?
C101 C113 C81 115(2) . . ?
C91 C138 C144 119(2) . . ?
C99 C144 C138 120(2) . . ?
C07O C173 C63 122.4(19) . . ?
C C8DA C9BA 118.0(14) . . ?
C C8DA C8BA 122.7(14) . . ?
C9BA C8DA C8BA 119.1(13) . . ?
C88 C8AA C127 120.0 . . ?
C8AA C88 C9AA 120.0 . . ?
C36 C9AA C88 120.0 . . ?
C9AA C36 C08K 124.0(15) . . ?
C9AA C36 C68 120.0 . . ?
C68 C36 C08K 116.0(15) . . ?
O0AA C68 C36 127.7(17) . . ?
O0AA C68 C127 112.3(17) . . ?
C127 C68 C36 120.0 . . ?
C68 C127 C8AA 120.0 . . ?
O059 C8BA O06H 122.6(14) . . ?
O059 C8BA C8DA 120.9(14) . . ?
O06H C8BA C8DA 116.4(13) . . ?
C1CA C0CA C9BA 120.2(16) . . ?
C07Y C1CA C0CA 117.3(18) . . ?
C072 O37 Bi0R 112.1(17) . 2_677 ?
O09M C39 C4DA 109.5(19) . . ?
O2DA C39 O09M 126(2) . . ?
O2DA C39 C4DA 125(2) . . ?
Bi0Z O2DA Bi0K 88.0(5) . 2_576 ?
C39 O2DA Bi0K 120.6(16) . 2_576 ?
C39 O2DA Bi0Z 128.2(17) . . ?
O06O C5DA C05D 94.6(19) . . ?
O06O C5DA O07T 165(2) . . ?
O07T C5DA C05D 99.7(17) . . ?
C178 C498 C97 120.0 . . ?
C498 C178 C146 120.0 . . ?
C115 C146 C178 120.0 . . ?
O08M C115 C146 116.4(16) . . ?
O08M C115 C09F 123.5(17) . . ?
C146 C115 C09F 120.0 . . ?
C115 C09F C069 119.5(16) . . ?
C97 C09F C069 120.0(16) . . ?
C97 C09F C115 120.0 . . ?
C09F C97 C498 120.0 . . ?
Bi0F O24 Bi0F 180.0 2_677 . ?
Bi0F O24 Bi10 89.906(15) . . ?
Bi0F O24 Bi10 90.096(15) . 2_677 ?
Bi0F O24 Bi10 89.906(15) 2_677 2_677 ?
Bi0F O24 Bi10 90.092(15) 2_677 . ?
Bi0W O24 Bi0F 89.951(14) . 2_677 ?
Bi0W O24 Bi0F 90.050(14) . . ?
Bi0W O24 Bi0F 89.949(14) 2_677 . ?
Bi0W O24 Bi0F 90.050(14) 2_677 2_677 ?
Bi0W O24 Bi0W 179.999(17) . 2_677 ?
Bi0W O24 Bi10 89.436(15) . 2_677 ?
Bi0W O24 Bi10 90.564(15) 2_677 2_677 ?
Bi0W O24 Bi10 90.566(15) . . ?
Bi0W O24 Bi10 89.434(15) 2_677 . ?
Bi10 O24 Bi10 180.0 2_677 . ?

_smtbx_masks_special_details     ?
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 -0.083 -0.451 -0.854 7911.5 4455.9 ?

_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 11.074
_oxdiff_exptl_absorpt_empirical_full_min 0.315
# start Validation Reply Form
_vrf_PLAT201_PTC-280             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         50 Report
RESPONSE: The isotropic atoms on the surface of the Bismuth-oxo cluster core
are disordered, partially weakly coordinated salicylic acid molecules, which did 
not give realistic atomic displacement parameters when refined anisotropically
;
_vrf_PLAT973_PTC-280             
;
PROBLEM: Check Calcd Positive Resid. Density on      Bi0F       2.62 eA-3  
RESPONSE: The presence of many heavy atoms in this structure lead to strong 
absorption
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTC-282
_database_code_depnum_ccdc_archive 'CCDC 2104511'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C234 H180 Bi38 O152 Ti14'
_chemical_formula_sum            'C252 H222 Bi38 N6 O158 Ti14'
_chemical_formula_weight         14474.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONTiBi
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'
N N 0.0250 0.0140 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   24.8265(5)
_cell_length_b                   24.8265(5)
_cell_length_c                   120.4773(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     64308(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    25556
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      60.5590
_cell_measurement_theta_min      2.2060
_shelx_estimated_absorpt_T_max   0.211
_shelx_estimated_absorpt_T_min   0.093
_exptl_absorpt_coefficient_mu    22.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             39012
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       143
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            67131
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        52.927
_diffrn_reflns_theta_max         52.927
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  -1.90   0.15    0.21    --  -75.15  77.00 -30.00  274
  2  ω    -30.00  -3.00   0.15    0.21    --  -75.15  38.00 -60.00  180
  3  ω    -26.00  -0.95   0.15    0.21    --  -75.15  19.00 -30.00  167
  4  ω    -42.00  -3.00   0.15    0.21    --  -75.15  38.00 -90.00  260
  5  ω    -39.10  -1.00   0.15    0.21    --  -75.15  38.00 -30.00  254
  6  ω    -71.00 -36.05   0.15    0.05    --   -1.41 -38.00-180.00  233
  7  ω    -27.00   2.10   0.15    0.05    --   -1.41 -38.00-180.00  194
  8  ω    -97.00 -59.95   0.15    0.21    --  -75.15  77.00 -30.00  247
  9  ω   -144.00-112.95   0.15    0.21    --  -75.15-111.00 141.00  207
 10  ω   -146.00-101.00   0.15    0.21    --  -75.15-143.00 101.00  300
 11  ω     95.00 125.00   0.15    0.21    --   72.34 111.00-125.00  200
;
_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      -0.0205816667
_diffrn_orient_matrix_UB_12      0.0398006667
_diffrn_orient_matrix_UB_13      -0.0018506333
_diffrn_orient_matrix_UB_21      -0.0566952000
_diffrn_orient_matrix_UB_22      -0.0477483000
_diffrn_orient_matrix_UB_23      -0.0023244000
_diffrn_orient_matrix_UB_31      -0.0157895667
_diffrn_orient_matrix_UB_32      -0.0033560333
_diffrn_orient_matrix_UB_33      0.0107056667
_diffrn_oxdiff_digest_frames     
;
01eecc7579c6dbdc2ccbc174198ce763d502516f8d8
;
_diffrn_oxdiff_digest_hkl        
;
011c611f5d0963d3791e8debdc43f55d007cd4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9994
_reflns_number_total             12593
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         5.268
_refine_diff_density_min         -3.469
_refine_diff_density_rms         0.320
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         12593
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1236P)²+4539.6250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2302
_refine_ls_wR_factor_ref         0.2439
_refine_special_details          ?
_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
 O00Q-C018
 1.5 with sigma of 0.02
 O00Y-C0BA
 1.5 with sigma of 0.02
 C131-C0BA
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C8AA \\sim C017 \\sim O00W: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C6AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C102) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C017) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O00Y) = Uanis(C0BA) = Uanis(C131)
Uanis(C13) = Uanis(C7AA) = Uanis(C1BA)
Uanis(C014) = Uanis(C013) = Uanis(C16) = Uanis(C4AA) = Uanis(C1AA) = Uanis(C2AA)
Uanis(C12) = Uanis(C17) = Uanis(C14) = Uanis(C79) = Uanis(C56) = Uanis(C35)
4.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C0BA(H0BA,H0BB)
4.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C4AA(H4AA), C1AA(H1AA), C2AA(H2AA), C017(H017), C9AA(H9AA),
 C6AA(H6AA), C18(H18), C019(H019), C15(H15), C01F(H01F), C3AA(H3AA), C0AA(H0AA),
  C14(H14), C79(H79), C56(H56), C35(H35), C7AA(H7AA), C1BA(H1BA), C102(H102)
4.c Fitted hexagon refined as free rotating group:
 C014(C013,C16,C4AA,C1AA,C2AA), C01A(C8,C9AA,C6AA,C18,C019), C15(C01B,C01E,
 C01F,C3AA,C0AA), C12(C17,C14,C79,C56,C35)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C131(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.42720(3) 0.75527(3) 0.67941(2) 0.03810(19) Uani 1 1 d . . . . .
Bi02 Bi 0.50636(3) 0.65996(3) 0.68020(2) 0.0462(2) Uani 1 1 d . . . . .
Bi03 Bi 0.52060(3) 0.58993(3) 0.65380(2) 0.0517(2) Uani 1 1 d . . . . .
Bi04 Bi 0.43057(3) 0.49222(3) 0.67969(2) 0.0542(2) Uani 1 1 d . . . . .
Bi05 Bi 0.24499(4) 0.48707(4) 0.70459(2) 0.0587(2) Uani 1 1 d . . . . .
Bi06 Bi 0.42001(4) 0.57523(4) 0.70552(2) 0.0609(2) Uani 1 1 d . . . . .
Bi07 Bi 0.333333 0.666667 0.70432(2) 0.0677(4) Uani 1 3 d S T P . .
Ti08 Ti 0.6195(2) 0.5748(2) 0.68124(4) 0.0815(11) Uani 1 1 d . . . . .
Ti09 Ti 0.333333 0.666667 0.73932(5) 0.104(3) Uani 1 3 d S T P . .
Ti0A Ti 0.5515(2) 0.5339(2) 0.70271(4) 0.0905(13) Uani 1 1 d . . . . .
O00B O 0.4287(4) 0.6677(4) 0.67318(8) 0.037(2) Uani 1 1 d . . . . .
O00C O 0.333333 0.666667 0.68708(15) 0.047(4) Uani 1 3 d S T P . .
O00D O 0.4717(5) 0.5685(5) 0.66933(9) 0.049(3) Uani 1 1 d . . . . .
O00E O 0.3338(5) 0.5700(5) 0.70184(9) 0.052(3) Uani 1 1 d . . . . .
O00F O 0.2428(5) 0.4744(5) 0.68689(9) 0.050(3) Uani 1 1 d . . . . .
O00G O 0.5304(5) 0.6760(5) 0.65929(10) 0.056(3) Uani 1 1 d . . . . .
O00H O 0.4316(5) 0.5678(5) 0.68861(8) 0.050(3) Uani 1 1 d . . . . .
O00I O 0.3467(7) 0.4637(7) 0.69832(10) 0.073(4) Uani 1 1 d . . . . .
O00J O 0.5418(7) 0.5390(7) 0.68733(12) 0.076(4) Uani 1 1 d . . . . .
O00K O 0.6322(8) 0.5058(7) 0.68102(17) 0.104(5) Uani 1 1 d . . . . .
O00L O 0.5881(9) 0.5473(8) 0.66655(16) 0.096(5) Uani 1 1 d . . . . .
O00M O 0.6344(6) 0.7484(6) 0.67427(11) 0.067(3) Uani 1 1 d . . . . .
O00P O 0.6149(6) 0.6520(6) 0.67795(13) 0.073(4) Uani 1 1 d . . . . .
O00Q O 0.2824(10) 0.6026(10) 0.72857(12) 0.109(6) Uani 1 1 d D . . . .
O00R O 0.2146(10) 0.5468(10) 0.69871(14) 0.116(7) Uani 1 1 d . . . . .
O00S O 0.2661(10) 0.3764(9) 0.70317(15) 0.105(6) Uani 1 1 d . . . . .
O00T O 0.5429(7) 0.6139(7) 0.70302(12) 0.082(4) Uani 1 1 d . . . . .
O00U O 0.4625(7) 0.4891(8) 0.70600(13) 0.089(5) Uani 1 1 d . . . . .
O00V O 0.7037(7) 0.6282(7) 0.67684(13) 0.082(4) Uani 1 1 d . . . . .
O00W O 0.3577(10) 0.6205(10) 0.74749(12) 0.113(6) Uani 1 1 d . U . . .
O00X O 0.5858(10) 0.5616(11) 0.71749(15) 0.129(7) Uani 1 1 d . . . . .
O00Y O 0.5554(13) 0.4616(12) 0.7035(2) 0.163(7) Uani 1 1 d D . . . .
O00Z O 0.6410(8) 0.5885(9) 0.69725(14) 0.098(5) Uani 1 1 d . . . . .
O010 O 0.1998(10) 0.5206(11) 0.72109(14) 0.119(7) Uani 1 1 d . . . . .
O011 O 0.5757(10) 0.5087(9) 0.6490(2) 0.114(7) Uani 1 1 d . . . . .
O012 O 0.5905(9) 0.7177(8) 0.70287(14) 0.099(6) Uani 1 1 d . . . . .
C014 C 0.6323(8) 0.4824(8) 0.6624(2) 0.135(6) Uani 1 1 d . . . . .
C013 C 0.6479(8) 0.4792(8) 0.6734(2) 0.135(6) Uani 1 1 d G . . . .
C16 C 0.6800(9) 0.4484(9) 0.67599(18) 0.135(6) Uani 1 1 d G . . . .
H16 H 0.690440 0.446208 0.683325 0.163 Uiso 1 1 calc R . . . .
C4AA C 0.6966(8) 0.4208(8) 0.6676(2) 0.135(6) Uani 1 1 d G . . . .
H4AA H 0.718157 0.400198 0.669391 0.163 Uiso 1 1 calc R . . . .
C1AA C 0.6811(8) 0.4241(8) 0.6567(2) 0.135(6) Uani 1 1 d G . . . .
H1AA H 0.692211 0.405608 0.651087 0.163 Uiso 1 1 calc R . . . .
C2AA C 0.6489(9) 0.4549(9) 0.65405(19) 0.135(6) Uani 1 1 d G . . . .
H2AA H 0.638548 0.457027 0.646717 0.163 Uiso 1 1 calc R . . . .
C017 C 0.4128(17) 0.5731(16) 0.7557(3) 0.131(10) Uani 1 1 d . U . . .
H017 H 0.383631 0.552661 0.761232 0.157 Uiso 1 1 calc R . . . .
C018 C 0.2174(13) 0.5539(12) 0.72853(16) 0.116(12) Uani 1 1 d D . . . .
C01A C 0.7419(7) 0.6893(6) 0.67575(15) 0.082(7) Uani 1 1 d . . . . .
C8 C 0.7187(5) 0.7298(7) 0.67508(15) 0.075(6) Uani 1 1 d G . . . .
C9AA C 0.7589(8) 0.7928(6) 0.67321(19) 0.141(15) Uani 1 1 d G . . . .
H9AA H 0.743398 0.819975 0.672756 0.169 Uiso 1 1 calc R . . . .
C6AA C 0.8223(7) 0.8153(6) 0.6720(2) 0.163(15) Uani 1 1 d G U . . .
H6AA H 0.849225 0.857404 0.670765 0.195 Uiso 1 1 calc R . . . .
C18 C 0.8455(5) 0.7747(9) 0.6727(2) 0.18(2) Uani 1 1 d G . . . .
H18 H 0.887920 0.789691 0.671894 0.216 Uiso 1 1 calc R . . . .
C019 C 0.8053(7) 0.7117(8) 0.67456(18) 0.106(9) Uani 1 1 d G . . . .
H019 H 0.820787 0.684546 0.675012 0.127 Uiso 1 1 calc R . . . .
C01C C 0.5980(11) 0.5150(12) 0.6587(5) 0.139(17) Uani 1 1 d . . . . .
C01D C 0.3237(18) 0.4083(11) 0.70296(17) 0.094(9) Uani 1 1 d . . . . .
C15 C 0.4587(6) 0.4220(8) 0.72004(15) 0.133(12) Uani 1 1 d . . . . .
H15 H 0.501054 0.448426 0.721141 0.160 Uiso 1 1 calc R . . . .
C01B C 0.4269(7) 0.4371(6) 0.71228(11) 0.075(6) Uani 1 1 d G . . . .
C01E C 0.3636(7) 0.3976(7) 0.71063(10) 0.092(8) Uani 1 1 d G . . . .
C01F C 0.3320(6) 0.3429(7) 0.71673(13) 0.093(8) Uani 1 1 d G . . . .
H01F H 0.289626 0.316461 0.715630 0.112 Uiso 1 1 calc R . . . .
C3AA C 0.3638(8) 0.3278(7) 0.72449(13) 0.104(9) Uani 1 1 d G . . . .
H3AA H 0.342672 0.291233 0.728571 0.124 Uiso 1 1 calc R . . . .
C0AA C 0.4271(8) 0.3673(9) 0.72614(14) 0.143(14) Uani 1 1 d G . . . .
H0AA H 0.448386 0.357215 0.731327 0.172 Uiso 1 1 calc R . . . .
C6 C 0.6506(8) 0.7094(10) 0.67571(17) 0.066(5) Uani 1 1 d . . . . .
C5AA C 0.5847(11) 0.6703(11) 0.70671(17) 0.076(6) Uani 1 1 d . . . . .
C13 C 0.1820(18) 0.5530(16) 0.7383(2) 0.159(10) Uani 1 1 d . . . . .
C12 C 0.6177(10) 0.6179(11) 0.72152(18) 0.173(8) Uani 1 1 d . . . . .
C17 C 0.6187(11) 0.6694(13) 0.71678(15) 0.173(8) Uani 1 1 d G . . . .
C14 C 0.6562(12) 0.7282(12) 0.72127(17) 0.173(8) Uani 1 1 d G . . . .
H14 H 0.656878 0.762703 0.718098 0.208 Uiso 1 1 calc R . . . .
C79 C 0.6928(10) 0.7355(11) 0.73051(18) 0.173(8) Uani 1 1 d G . . . .
H79 H 0.717905 0.774858 0.733522 0.208 Uiso 1 1 calc R . . . .
C56 C 0.6918(11) 0.6840(13) 0.73526(15) 0.173(8) Uani 1 1 d G . . . .
H56 H 0.716282 0.688882 0.741443 0.208 Uiso 1 1 calc R . . . .
C35 C 0.6543(12) 0.6252(12) 0.73076(18) 0.173(8) Uani 1 1 d G . . . .
H35 H 0.653631 0.590750 0.733940 0.208 Uiso 1 1 calc R . . . .
C8AA C 0.4041(14) 0.6096(14) 0.74686(18) 0.099(7) Uani 1 1 d . U . . .
C7 C 0.7460(13) 0.6570(16) 0.7035(2) 0.116(10) Uani 1 1 d . . . . .
H7A H 0.760376 0.677401 0.696423 0.174 Uiso 1 1 calc GR . . . .
H7B H 0.779628 0.656448 0.707277 0.174 Uiso 1 1 calc GR . . . .
H7C H 0.730869 0.678939 0.707839 0.174 Uiso 1 1 calc GR . . . .
C9 C 0.6956(16) 0.5929(17) 0.7017(3) 0.138(13) Uani 1 1 d . . . . .
H9A H 0.710148 0.572403 0.696643 0.165 Uiso 1 1 calc R . . . .
H9B H 0.685623 0.570904 0.708679 0.165 Uiso 1 1 calc R . . . .
C7AA C 0.1303(18) 0.5074(15) 0.7381(2) 0.159(10) Uani 1 1 d . . . . .
H7AA H 0.122572 0.476570 0.732914 0.191 Uiso 1 1 calc R . . . .
C0BA C 0.5928(19) 0.4355(17) 0.7080(3) 0.163(7) Uani 1 1 d D . . . .
H0BA H 0.582062 0.423428 0.715722 0.195 Uiso 1 1 calc R . . . .
H0BB H 0.636892 0.465589 0.707559 0.195 Uiso 1 1 calc R . . . .
C1BA C 0.0797(18) 0.4978(15) 0.7454(2) 0.159(10) Uani 1 1 d . . . . .
H1BA H 0.037660 0.472610 0.743838 0.191 Uiso 1 1 calc R . . . .
C102 C 0.469(2) 0.572(2) 0.7550(4) 0.180(17) Uani 1 1 d . U . . .
H102 H 0.483999 0.563314 0.761413 0.216 Uiso 1 1 calc R . . . .
C131 C 0.5766(19) 0.3800(17) 0.7009(3) 0.163(7) Uani 1 1 d D . . . .
H13A H 0.607862 0.391041 0.695308 0.244 Uiso 1 1 calc GR . . . .
H13B H 0.536993 0.366128 0.697467 0.244 Uiso 1 1 calc GR . . . .
H13C H 0.574657 0.347207 0.705443 0.244 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.6735(9) 27_556 ?
Bi01 Bi05 3.6872(8) 2_665 ?
Bi01 O00B 2.325(10) 27_556 ?
Bi01 O00B 2.317(10) . ?
Bi01 O00B 2.544(9) 2_665 ?
Bi01 O00C 2.449(7) . ?
Bi01 O00E 2.709(11) 2_665 ?
Bi01 O00F 2.467(11) 2_665 ?
Bi01 O00G 2.613(12) 27_556 ?
Bi02 Bi04 3.6126(9) . ?
Bi02 O00B 2.200(9) . ?
Bi02 O00D 2.378(10) . ?
Bi02 O00F 2.615(11) 2_665 ?
Bi02 O00G 2.573(12) . ?
Bi02 O00H 2.337(11) . ?
Bi02 O00R 2.65(2) 2_665 ?
Bi03 O00D 2.148(11) . ?
Bi03 O00F 2.164(12) 27_556 ?
Bi03 O00G 2.132(11) . ?
Bi04 O00D 2.063(12) . ?
Bi04 O00G 2.147(11) 26_456 ?
Bi04 O00H 2.151(11) . ?
Bi04 O00J 2.571(14) . ?
Bi04 O00M 2.672(13) 26_456 ?
Bi05 O00E 2.161(12) . ?
Bi05 O00F 2.152(11) . ?
Bi05 O00R 2.096(16) . ?
Bi05 O010 2.615(17) . ?
Bi05 O012 2.583(17) 3_565 ?
Bi06 O00E 2.125(11) . ?
Bi06 O00H 2.079(10) . ?
Bi06 O00I 2.586(16) . ?
Bi06 O00R 2.176(16) 2_665 ?
Bi06 O00T 2.719(16) . ?
Bi07 O00C 2.078(18) . ?
Bi07 O00E 2.424(12) 3_565 ?
Bi07 O00E 2.424(12) . ?
Bi07 O00E 2.424(12) 2_665 ?
Ti08 Ti0A 2.976(7) . ?
Ti08 O00J 1.827(15) . ?
Ti08 O00K 1.890(17) . ?
Ti08 O00L 1.92(2) . ?
Ti08 O00P 2.016(13) . ?
Ti08 O00V 1.906(16) . ?
Ti08 O00Z 1.984(16) . ?
Ti09 O00Q 1.948(19) . ?
Ti09 O00Q 1.948(19) 3_565 ?
Ti09 O00Q 1.948(19) 2_665 ?
Ti09 O00W 1.83(2) 3_565 ?
Ti09 O00W 1.83(2) . ?
Ti09 O00W 1.83(2) 2_665 ?
Ti0A O00J 1.881(15) . ?
Ti0A O00T 2.103(15) . ?
Ti0A O00U 1.955(17) . ?
Ti0A O00X 1.945(19) . ?
Ti0A O00Y 1.85(2) . ?
Ti0A O00Z 2.05(2) . ?
O00I C01D 1.32(3) . ?
O00K C013 1.30(2) . ?
O00L C01C 1.34(5) . ?
O00M C6 1.23(2) . ?
O00P C6 1.28(2) . ?
O00Q C018 1.455(19) . ?
O00S C01D 1.24(3) . ?
O00T C5AA 1.33(3) . ?
O00U C01B 1.372(18) . ?
O00V C01A 1.333(18) . ?
O00W C8AA 1.31(3) . ?
O00X C12 1.31(3) . ?
O00Y C0BA 1.478(18) . ?
O00Z C9 1.41(3) . ?
O010 C018 1.15(3) . ?
O011 C01C 1.27(4) . ?
O012 C5AA 1.21(3) . ?
C014 C013 1.3900 . ?
C014 C2AA 1.3900 . ?
C014 C01C 1.51(3) . ?
C013 C16 1.3900 . ?
C16 C4AA 1.3900 . ?
C4AA C1AA 1.3900 . ?
C1AA C2AA 1.3900 . ?
C017 C8AA 1.48(4) . ?
C017 C102 1.41(5) . ?
C018 C13 1.46(3) . ?
C01A C8 1.3900 . ?
C01A C019 1.3900 . ?
C8 C9AA 1.3900 . ?
C8 C6 1.50(2) . ?
C9AA C6AA 1.3900 . ?
C6AA C18 1.3900 . ?
C18 C019 1.3900 . ?
C01D C01E 1.47(3) . ?
C15 C01B 1.3900 . ?
C15 C0AA 1.3900 . ?
C01B C01E 1.3900 . ?
C01E C01F 1.3900 . ?
C01F C3AA 1.3900 . ?
C3AA C0AA 1.3900 . ?
C5AA C17 1.48(2) . ?
C13 C8AA 1.39(4) 3_565 ?
C13 C7AA 1.21(4) . ?
C12 C17 1.3900 . ?
C12 C35 1.3900 . ?
C17 C14 1.3900(12) . ?
C14 C79 1.3900 . ?
C79 C56 1.3900 . ?
C56 C35 1.3900(10) . ?
C7 C9 1.47(4) . ?
C7AA C1BA 1.46(4) . ?
C0BA C131 1.497(19) . ?
C1BA C102 1.36(5) 3_565 ?

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
Bi03 Bi01 Bi05 61.555(18) 27_556 2_665 ?
O00B Bi01 Bi03 94.3(2) . 27_556 ?
O00B Bi01 Bi03 89.6(2) 27_556 27_556 ?
O00B Bi01 Bi03 138.8(2) 2_665 27_556 ?
O00B Bi01 Bi05 141.7(2) 2_665 2_665 ?
O00B Bi01 Bi05 90.2(2) . 2_665 ?
O00B Bi01 Bi05 146.9(2) 27_556 2_665 ?
O00B Bi01 O00B 70.9(3) 27_556 2_665 ?
O00B Bi01 O00B 114.0(4) . 2_665 ?
O00B Bi01 O00B 75.1(3) . 27_556 ?
O00B Bi01 O00C 114.2(5) 27_556 . ?
O00B Bi01 O00C 74.6(3) . . ?
O00B Bi01 O00E 112.6(4) . 2_665 ?
O00B Bi01 O00E 106.1(3) 2_665 2_665 ?
O00B Bi01 O00E 172.1(3) 27_556 2_665 ?
O00B Bi01 O00F 76.3(3) . 2_665 ?
O00B Bi01 O00F 112.7(4) 27_556 2_665 ?
O00B Bi01 O00G 117.5(4) . 27_556 ?
O00B Bi01 O00G 73.1(3) 27_556 27_556 ?
O00B Bi01 O00G 104.1(3) 2_665 27_556 ?
O00C Bi01 Bi03 149.1(3) . 27_556 ?
O00C Bi01 Bi05 89.3(3) . 2_665 ?
O00C Bi01 O00B 70.7(3) . 2_665 ?
O00C Bi01 O00E 70.7(5) . 2_665 ?
O00C Bi01 O00F 114.6(4) . 2_665 ?
O00C Bi01 O00G 167.7(4) . 27_556 ?
O00E Bi01 Bi03 88.2(2) 2_665 27_556 ?
O00E Bi01 Bi05 35.5(2) 2_665 2_665 ?
O00F Bi01 Bi03 34.7(3) 2_665 27_556 ?
O00F Bi01 Bi05 34.2(3) 2_665 2_665 ?
O00F Bi01 O00B 169.7(3) 2_665 2_665 ?
O00F Bi01 O00E 68.9(4) 2_665 2_665 ?
O00F Bi01 O00G 68.9(4) 2_665 27_556 ?
O00G Bi01 Bi03 34.7(2) 27_556 27_556 ?
O00G Bi01 Bi05 88.6(3) 27_556 2_665 ?
O00G Bi01 O00E 101.1(4) 27_556 2_665 ?
O00B Bi02 Bi04 96.9(3) . . ?
O00B Bi02 O00D 87.6(4) . . ?
O00B Bi02 O00F 75.2(3) . 2_665 ?
O00B Bi02 O00G 75.9(4) . . ?
O00B Bi02 O00H 87.2(4) . . ?
O00B Bi02 O00R 80.0(4) . 2_665 ?
O00D Bi02 Bi04 32.7(3) . . ?
O00D Bi02 O00F 160.9(3) . 2_665 ?
O00D Bi02 O00G 63.5(4) . . ?
O00D Bi02 O00R 125.3(5) . 2_665 ?
O00F Bi02 Bi04 156.0(3) 2_665 . ?
O00F Bi02 O00R 60.4(4) 2_665 2_665 ?
O00G Bi02 Bi04 96.3(2) . . ?
O00G Bi02 O00F 103.5(4) . 2_665 ?
O00G Bi02 O00R 154.0(4) . 2_665 ?
O00H Bi02 Bi04 34.7(3) . . ?
O00H Bi02 O00D 64.7(4) . . ?
O00H Bi02 O00F 121.4(4) . 2_665 ?
O00H Bi02 O00G 125.8(4) . . ?
O00H Bi02 O00R 61.7(5) . 2_665 ?
O00R Bi02 Bi04 96.2(4) 2_665 . ?
O00D Bi03 Bi01 71.6(3) . 26_456 ?
O00D Bi03 O00F 85.9(4) . 27_556 ?
O00F Bi03 Bi01 40.5(3) 27_556 26_456 ?
O00G Bi03 Bi01 44.3(3) . 26_456 ?
O00G Bi03 O00D 75.2(4) . . ?
O00G Bi03 O00F 84.1(4) . 27_556 ?
O00D Bi04 Bi02 38.6(3) . . ?
O00D Bi04 O00G 87.0(4) . 26_456 ?
O00D Bi04 O00H 73.5(4) . . ?
O00D Bi04 O00J 82.8(4) . . ?
O00D Bi04 O00M 73.9(4) . 26_456 ?
O00G Bi04 Bi02 94.9(3) 26_456 . ?
O00G Bi04 O00H 82.0(4) 26_456 . ?
O00G Bi04 O00J 164.1(4) 26_456 . ?
O00G Bi04 O00M 73.6(5) 26_456 26_456 ?
O00H Bi04 Bi02 38.2(3) . . ?
O00H Bi04 O00J 83.4(4) . . ?
O00H Bi04 O00M 139.9(4) . 26_456 ?
O00J Bi04 Bi02 69.5(3) . . ?
O00J Bi04 O00M 114.8(5) . 26_456 ?
O00M Bi04 Bi02 112.4(3) 26_456 . ?
O00E Bi05 Bi01 46.7(3) . 3_565 ?
O00E Bi05 O010 102.0(6) . . ?
O00E Bi05 O012 159.0(5) . 3_565 ?
O00F Bi05 Bi01 40.1(3) . 3_565 ?
O00F Bi05 O00E 85.8(4) . . ?
O00F Bi05 O010 144.7(5) . . ?
O00F Bi05 O012 82.8(5) . 3_565 ?
O00R Bi05 Bi01 67.0(4) . 3_565 ?
O00R Bi05 O00E 80.2(7) . . ?
O00R Bi05 O00F 77.1(6) . . ?
O00R Bi05 O010 70.6(6) . . ?
O00R Bi05 O012 80.0(8) . 3_565 ?
O010 Bi05 Bi01 130.3(5) . 3_565 ?
O012 Bi05 Bi01 117.5(4) 3_565 3_565 ?
O012 Bi05 O010 78.0(6) 3_565 . ?
O00E Bi06 O00I 73.5(4) . . ?
O00E Bi06 O00R 79.8(6) . 2_665 ?
O00E Bi06 O00T 156.4(4) . . ?
O00H Bi06 O00E 88.3(4) . . ?
O00H Bi06 O00I 68.3(4) . . ?
O00H Bi06 O00R 74.3(6) . 2_665 ?
O00H Bi06 O00T 75.0(4) . . ?
O00I Bi06 O00T 113.9(4) . . ?
O00R Bi06 O00I 134.1(5) 2_665 . ?
O00R Bi06 O00T 79.6(7) 2_665 . ?
O00C Bi07 O00E 82.9(3) . . ?
O00C Bi07 O00E 82.9(3) . 2_665 ?
O00C Bi07 O00E 82.9(3) . 3_565 ?
O00E Bi07 O00E 118.51(11) 2_665 . ?
O00E Bi07 O00E 118.50(11) 3_565 . ?
O00E Bi07 O00E 118.50(11) 3_565 2_665 ?
O00J Ti08 Ti0A 37.3(4) . . ?
O00J Ti08 O00K 100.3(7) . . ?
O00J Ti08 O00L 93.2(7) . . ?
O00J Ti08 O00P 89.6(6) . . ?
O00J Ti08 O00V 166.9(7) . . ?
O00J Ti08 O00Z 79.7(7) . . ?
O00K Ti08 Ti0A 91.4(6) . . ?
O00K Ti08 O00L 83.4(8) . . ?
O00K Ti08 O00P 166.8(8) . . ?
O00K Ti08 O00V 90.3(7) . . ?
O00K Ti08 O00Z 90.9(8) . . ?
O00L Ti08 Ti0A 128.3(6) . . ?
O00L Ti08 O00P 87.2(7) . . ?
O00L Ti08 O00Z 170.0(8) . . ?
O00P Ti08 Ti0A 101.7(5) . . ?
O00V Ti08 Ti0A 135.8(5) . . ?
O00V Ti08 O00L 95.8(8) . . ?
O00V Ti08 O00P 81.3(6) . . ?
O00V Ti08 O00Z 92.5(8) . . ?
O00Z Ti08 Ti0A 43.2(6) . . ?
O00Z Ti08 O00P 99.6(7) . . ?
O00Q Ti09 O00Q 80.6(8) 3_565 2_665 ?
O00Q Ti09 O00Q 80.6(8) . 3_565 ?
O00Q Ti09 O00Q 80.6(8) . 2_665 ?
O00W Ti09 O00Q 87.9(8) 3_565 . ?
O00W Ti09 O00Q 87.9(8) 2_665 3_565 ?
O00W Ti09 O00Q 97.4(10) 2_665 2_665 ?
O00W Ti09 O00Q 168.5(9) 2_665 . ?
O00W Ti09 O00Q 168.5(9) . 3_565 ?
O00W Ti09 O00Q 97.4(9) . . ?
O00W Ti09 O00Q 87.9(8) . 2_665 ?
O00W Ti09 O00Q 97.4(9) 3_565 3_565 ?
O00W Ti09 O00Q 168.5(9) 3_565 2_665 ?
O00W Ti09 O00W 93.8(8) 3_565 2_665 ?
O00W Ti09 O00W 93.8(8) 3_565 . ?
O00W Ti09 O00W 93.8(8) 2_665 . ?
O00J Ti0A Ti08 36.0(5) . . ?
O00J Ti0A O00T 82.9(6) . . ?
O00J Ti0A O00U 95.2(7) . . ?
O00J Ti0A O00X 157.8(9) . . ?
O00J Ti0A O00Z 76.9(6) . . ?
O00T Ti0A Ti08 90.1(5) . . ?
O00U Ti0A Ti08 131.1(5) . . ?
O00U Ti0A O00T 85.0(7) . . ?
O00U Ti0A O00X 100.7(9) . . ?
O00U Ti0A O00Z 170.2(6) . . ?
O00X Ti0A Ti08 127.0(7) . . ?
O00X Ti0A O00T 83.2(8) . . ?
O00X Ti0A O00Z 85.5(9) . . ?
O00Y Ti0A Ti08 94.5(10) . . ?
O00Y Ti0A O00J 100.7(10) . . ?
O00Y Ti0A O00T 175.4(11) . . ?
O00Y Ti0A O00U 91.8(11) . . ?
O00Y Ti0A O00X 94.2(10) . . ?
O00Y Ti0A O00Z 95.3(11) . . ?
O00Z Ti0A Ti08 41.6(4) . . ?
O00Z Ti0A O00T 88.3(7) . . ?
Bi01 O00B Bi01 103.1(4) 26_456 3_565 ?
Bi01 O00B Bi01 110.6(4) . 26_456 ?
Bi01 O00B Bi01 107.7(4) . 3_565 ?
Bi02 O00B Bi01 114.5(4) . 26_456 ?
Bi02 O00B Bi01 112.6(4) . . ?
Bi02 O00B Bi01 107.6(4) . 3_565 ?
Bi01 O00C Bi01 106.7(4) 2_665 3_565 ?
Bi01 O00C Bi01 106.7(4) . 3_565 ?
Bi01 O00C Bi01 106.7(4) 2_665 . ?
Bi07 O00C Bi01 112.2(4) . . ?
Bi07 O00C Bi01 112.2(4) . 3_565 ?
Bi07 O00C Bi01 112.2(4) . 2_665 ?
Bi03 O00D Bi02 110.7(5) . . ?
Bi04 O00D Bi02 108.7(4) . . ?
Bi04 O00D Bi03 135.5(5) . . ?
Bi05 O00E Bi01 97.8(4) . 3_565 ?
Bi05 O00E Bi07 114.6(5) . . ?
Bi06 O00E Bi01 105.7(5) . 3_565 ?
Bi06 O00E Bi05 122.9(5) . . ?
Bi06 O00E Bi07 114.7(5) . . ?
Bi07 O00E Bi01 94.1(3) . 3_565 ?
Bi01 O00F Bi02 95.3(4) 3_565 3_565 ?
Bi03 O00F Bi01 104.8(4) 26_456 3_565 ?
Bi03 O00F Bi02 121.4(5) 26_456 3_565 ?
Bi05 O00F Bi01 105.7(5) . 3_565 ?
Bi05 O00F Bi02 103.9(4) . 3_565 ?
Bi05 O00F Bi03 121.5(5) . 26_456 ?
Bi02 O00G Bi01 94.4(3) . 26_456 ?
Bi03 O00G Bi01 101.0(4) . 26_456 ?
Bi03 O00G Bi02 104.3(5) . . ?
Bi03 O00G Bi04 121.9(5) . 27_556 ?
Bi04 O00G Bi01 111.6(5) 27_556 26_456 ?
Bi04 O00G Bi02 118.9(5) 27_556 . ?
Bi04 O00H Bi02 107.1(5) . . ?
Bi06 O00H Bi02 114.5(5) . . ?
Bi06 O00H Bi04 128.7(5) . . ?
C01D O00I Bi06 132.8(14) . . ?
Ti08 O00J Bi04 135.3(7) . . ?
Ti08 O00J Ti0A 106.7(7) . . ?
Ti0A O00J Bi04 117.9(7) . . ?
C013 O00K Ti08 134.2(17) . . ?
C01C O00L Ti08 134.6(19) . . ?
C6 O00M Bi04 117.7(12) . 27_556 ?
C6 O00P Ti08 140.0(13) . . ?
C018 O00Q Ti09 132.7(13) . . ?
Bi05 O00R Bi02 104.5(8) . 3_565 ?
Bi05 O00R Bi06 133.8(7) . 3_565 ?
Bi06 O00R Bi02 100.4(8) 3_565 3_565 ?
Ti0A O00T Bi06 107.1(6) . . ?
C5AA O00T Bi06 118.8(14) . . ?
C5AA O00T Ti0A 127.1(14) . . ?
C01B O00U Ti0A 131.3(11) . . ?
C01A O00V Ti08 136.6(13) . . ?
C8AA O00W Ti09 134.4(16) . . ?
C12 O00X Ti0A 130.0(16) . . ?
C0BA O00Y Ti0A 143(2) . . ?
Ti08 O00Z Ti0A 95.2(6) . . ?
C9 O00Z Ti08 123(2) . . ?
C9 O00Z Ti0A 128(2) . . ?
C018 O010 Bi05 139.0(19) . . ?
C5AA O012 Bi05 126.9(18) . 2_665 ?
C013 C014 C2AA 120.0 . . ?
C013 C014 C01C 124(3) . . ?
C2AA C014 C01C 116(3) . . ?
O00K C013 C014 118.8(19) . . ?
O00K C013 C16 121.2(19) . . ?
C014 C013 C16 120.0 . . ?
C013 C16 C4AA 120.0 . . ?
C1AA C4AA C16 120.0 . . ?
C2AA C1AA C4AA 120.0 . . ?
C1AA C2AA C014 120.0 . . ?
C102 C017 C8AA 115(4) . . ?
O00Q C018 C13 115(2) . . ?
O010 C018 O00Q 118(2) . . ?
O010 C018 C13 128(3) . . ?
O00V C01A C8 120.9(12) . . ?
O00V C01A C019 119.0(12) . . ?
C8 C01A C019 120.0 . . ?
C01A C8 C6 123.8(13) . . ?
C9AA C8 C01A 120.0 . . ?
C9AA C8 C6 116.2(13) . . ?
C8 C9AA C6AA 120.0 . . ?
C18 C6AA C9AA 120.00(6) . . ?
C019 C18 C6AA 120.00(5) . . ?
C18 C019 C01A 120.0 . . ?
O00L C01C C014 116(4) . . ?
O011 C01C O00L 122(3) . . ?
O011 C01C C014 122(4) . . ?
O00I C01D C01E 118(3) . . ?
O00S C01D O00I 116(3) . . ?
O00S C01D C01E 122(2) . . ?
C01B C15 C0AA 120.00(6) . . ?
O00U C01B C15 116.1(11) . . ?
O00U C01B C01E 123.7(11) . . ?
C01E C01B C15 120.0 . . ?
C01B C01E C01D 126.0(15) . . ?
C01F C01E C01D 114.0(16) . . ?
C01F C01E C01B 120.0 . . ?
C01E C01F C3AA 120.0 . . ?
C0AA C3AA C01F 120.0 . . ?
C3AA C0AA C15 120.0 . . ?
O00M C6 O00P 126.1(18) . . ?
O00M C6 C8 118.8(19) . . ?
O00P C6 C8 115.0(17) . . ?
O00T C5AA C17 114(2) . . ?
O012 C5AA O00T 123(2) . . ?
O012 C5AA C17 122(2) . . ?
C8AA C13 C018 125(3) 3_565 . ?
C7AA C13 C018 110(3) . . ?
C7AA C13 C8AA 125(3) . 3_565 ?
O00X C12 C17 123.6(17) . . ?
O00X C12 C35 116.4(17) . . ?
C17 C12 C35 120.00(7) . . ?
C12 C17 C5AA 126.9(18) . . ?
C14 C17 C5AA 113.1(18) . . ?
C14 C17 C12 120.0 . . ?
C17 C14 C79 120.0 . . ?
C14 C79 C56 120.00(10) . . ?
C35 C56 C79 120.0 . . ?
C56 C35 C12 120.0 . . ?
O00W C8AA C017 120(3) . . ?
O00W C8AA C13 125(2) . 2_665 ?
C13 C8AA C017 115(3) 2_665 . ?
O00Z C9 C7 114(2) . . ?
C13 C7AA C1BA 124(3) . . ?
O00Y C0BA C131 105(3) . . ?
C102 C1BA C7AA 110(4) 3_565 . ?
C1BA C102 C017 124(4) 2_665 . ?

_smtbx_masks_special_details     ?
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 -0.688 -0.244 0.083 4551.5 649.9 ?
2 -0.585 -0.091 0.250 4551.5 583.1 ?
3 -0.963 -0.051 0.417 4551.5 649.9 ?
4 -0.584 -0.801 0.583 4551.5 583.1 ?
5 -0.114 -0.947 0.750 4551.5 649.9 ?
6 -0.796 -0.955 0.917 4551.5 583.1 ?

_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 2.925
_oxdiff_exptl_absorpt_empirical_full_min 0.607
# start Validation Reply Form
_vrf_PLAT973_PTC-282             
;
PROBLEM: Check Calcd Positive Resid. Density on      Bi01       4.32 eA-3  
RESPONSE: The presence of many heavy atoms in this structure lead to 
strong absorption
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTC-285
_database_code_depnum_ccdc_archive 'CCDC 2104514'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C312 H276 Bi38 O164 Ti18'
_chemical_formula_sum            'C312 H276 Bi38 O164 Ti18'
_chemical_formula_weight         15452.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOTiBi
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
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'

_cell_length_a                   39.6442(16)
_cell_length_b                   39.6442(16)
_cell_length_c                   23.6456(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     32184(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    12584
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      60.0000
_cell_measurement_theta_min      3.3800
_shelx_estimated_absorpt_T_max   0.207
_shelx_estimated_absorpt_T_min   0.207
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_oxdiff_digest_frames     
;
01922ad18274439948300934fba3601e2200956c52a
;
_diffrn_oxdiff_digest_hkl        
;
016c986132690bc413f464a558355f0ad76125
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8358
_reflns_number_total             12486
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         5.816
_refine_diff_density_min         -2.997
_refine_diff_density_rms         0.372
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.1020
_refine_ls_restrained_S_all      1.217
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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 . . ?

_smtbx_masks_special_details     ?
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 ?

_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

# start Validation Reply Form
_vrf_PLAT973_PTC-285             
;
PROBLEM: Check Calcd Positive Resid. Density on      Bi01       6.93 eA-3  
RESPONSE: The presence of many heavy atoms in this structure lead to strong absorption
;
_vrf_PLAT976_PTC-285             
;
PROBLEM: Check Calcd Resid. Dens.  1.06A   From O00L           -2.75 eA-3  
RESPONSE: The presence of many heavy atoms in this structure lead to 
strong absorption
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTC-280R
_database_code_depnum_ccdc_archive 'CCDC 2104508'
loop_
_audit_author_name
_audit_author_address
'Qing-Rong Ding'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2021-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C210 H132 Bi38 O135 Ti6, 10(C3 H7 N O)'
_chemical_formula_sum            'C240 H202 Bi38 N10 O145 Ti6'
_chemical_formula_weight         13774.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Ti Bi'
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'
N N 0.0250 0.0140 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.6643(3)
_cell_length_b                   33.3838(3)
_cell_length_c                   35.4595(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.5690(10)
_cell_angle_gamma                90
_cell_volume                     37469.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    74769
_cell_measurement_temperature    104.2(3)
_cell_measurement_theta_max      60.5800
_cell_measurement_theta_min      2.5300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    24.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             24632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            139873
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.909
_diffrn_reflns_theta_min         2.711
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104.2(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  51.00   0.50    0.05    --   -1.56  57.00-115.00   52
  2  ω    -14.00  67.00   0.50    0.05    --   -1.56  38.00-150.00  162
  3  ω     77.00 143.00   0.50    0.17    --   72.34  57.00-115.00  132
  4  ω     81.00 142.00   0.50    0.17    --   72.34 125.00  90.00  122
  5  ω      0.00  62.00   0.50    0.17    --   72.34 -57.00 103.00  124
  6  ω     -2.00  23.00   0.50    0.17    --   72.34 -19.00 150.00   50
  7  ω      0.00  43.00   0.50    0.17    --   72.34 -38.00 150.00   86
  8  ω     -3.00  25.00   0.50    0.17    --   72.34 -19.00   0.00   56
  9  ω     -1.00  25.00   0.50    0.17    --   72.34 -38.00 -90.00   52
 10  ω    -73.00 -33.00   0.50    0.05    --   -1.56 -57.00 103.00   80
 11  ω    -90.00 -65.00   0.50    0.17    --  -75.46 -57.00 103.00   50
 12  ω    -26.00  -1.00   0.50    0.17    --  -75.46  19.00   0.00   50
 13  ω    -25.00   0.00   0.50    0.17    --  -75.46  19.00 -30.00   50
 14  ω    -42.00  -2.00   0.50    0.17    --  -75.46  38.00  30.00   80
 15  ω    -26.00   0.00   0.50    0.17    --  -75.46  19.00  90.00   52
 16  ω    -30.00  -5.00   0.50    0.17    --  -75.46  38.00  60.00   50
 17  ω    -39.00 -14.00   0.50    0.17    --  -75.46  38.00   0.00   50
 18  ω    -55.00  -5.00   0.50    0.17    --  -75.46  57.00  30.00  100
 19  ω    -63.00  -3.00   0.50    0.17    --  -75.46  57.00-115.00  120
 20  ω    -62.00  -6.00   0.50    0.17    --  -75.46  57.00-180.00  112
;
_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      0.0045381000
_diffrn_orient_matrix_UB_12      0.0271614000
_diffrn_orient_matrix_UB_13      0.0276079000
_diffrn_orient_matrix_UB_21      0.0420484000
_diffrn_orient_matrix_UB_22      -0.0027572000
_diffrn_orient_matrix_UB_23      -0.0020889000
_diffrn_orient_matrix_UB_31      -0.0002619000
_diffrn_orient_matrix_UB_32      0.0294352000
_diffrn_orient_matrix_UB_33      -0.0256829000
_diffrn_oxdiff_digest_frames     
;
019662b67d574167ad13547379fda1f311016308116
;
_diffrn_oxdiff_digest_hkl        
;
01c84df4b91ee8b7e70ba85aa8e3e09c324581
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                32395
_reflns_number_total             38190
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_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)'
_refine_diff_density_max         10.941
_refine_diff_density_min         -8.353
_refine_diff_density_rms         0.607
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1840
_refine_ls_number_reflns         38190
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0866
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1890P)²+555.5760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2414
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O01T-H01T
 0.85 with sigma of 0.01
 C02T-H01T
 1.845617 with sigma of 0.02
 Ti0K-H01T
 2.486344 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C03S \\sim O98 \\sim O02A \\sim C42: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C3BA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O98) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C90) = Uanis(C61)
Uanis(N51) = Uanis(C98)
Uanis(C42) = Uanis(C5CA) = Uanis(C1EA) = Uanis(C240) = Uanis(C7DA) = Uanis(C6CA)
Uanis(C03K) = Uanis(C7BA) = Uanis(C152) = Uanis(C7CA) = Uanis(C113) =
Uanis(C86) = Uanis(C5DA)
Uanis(C58) = Uanis(C108) = Uanis(C96) = Uanis(C8CA) = Uanis(C4DA) = Uanis(C97)
4.a Aromatic/amide H refined with riding coordinates:
 C02U(H02U), C02V(H02V), C2BA(H2BA), C1BA(H1BA), C92(H92), C3BA(H3BA),
 C03G(H03G), C042(H042), C04B(H04B), C04H(H04H), C04P(H04P), C04S(H04S),
 C04T(H04T), C04U(H04U), C05K(H05K), C065(H065), C06G(H06G), C06K(H06K),
 C49(H49), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C65(H65), C66(H66),
  C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80),
 C85(H85), C88(H88), C90(H90), C97(H97), C96(H96), C8CA(H8CA), C4DA(H4DA),
 C99(H99), C1AA(H1AA), C56(H56), C9AA(H9AA), C4AA(H4AA), C0BA(H0BA), C82(H82),
 C0AA(H0AA), C5AA(H5AA), C7AA(H7AA), C5BA(H5BA), C5CA(H5CA), C1EA(H1EA),
 C240(H240), C7DA(H7DA), C0CA(H0CA), C87(H87), C152(H152), C7CA(H7CA),
 C113(H113), C5DA(H5DA), C6BA(H6BA), C3DA(H3DA), C9DA(H9DA), C9CA(H9CA)
4.b Fitted hexagon refined as free rotating group:
 C038(C2BA,C1BA,C92,C3BA,C4CA), C97(C58,C108,C96,C8CA,C4DA), C42(C5CA,C1EA,
 C240,C7DA,C6CA), C7BA(C152,C7CA,C113,C5DA,C86)
4.c Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C93(H93A,H93B,H93C), C100(H10A,H10B,H10C), C2AA(H2AA,
 H2AB,H2AC), C3AA(H3AA,H3AB,H3AC), C4BA(H4BA,H4BB,H4BC), C1DA(H1DA,H1DB,H1DC),
 C0DA(H0DA,H0DB,H0DC), C0EA(H0EA,H0EB,H0EC), C98(H98A,H98B,H98C)
4.d Idealised tetrahedral OH refined as rotating group:
 O02O(H02O), O034(H034), O71(H71), O45(H45), O2DA(H2DA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.69113(2) 0.37261(2) 0.45597(2) 0.02303(12) Uani 1 1 d . . . . .
Bi02 Bi 0.67900(2) 0.20332(2) 0.60708(2) 0.02244(12) Uani 1 1 d . . . . .
Bi03 Bi 0.65241(2) 0.30289(2) 0.63818(2) 0.02252(12) Uani 1 1 d . . . . .
Bi04 Bi 0.73244(2) 0.15427(2) 0.40069(2) 0.02453(12) Uani 1 1 d . . . . .
Bi05 Bi 0.72294(2) 0.36099(2) 0.36043(2) 0.02413(12) Uani 1 1 d . . . . .
Bi06 Bi 0.63915(2) 0.21776(2) 0.36430(2) 0.02348(12) Uani 1 1 d . . . . .
Bi07 Bi 0.66500(2) 0.39111(2) 0.57273(2) 0.02423(12) Uani 1 1 d . . . . .
Bi08 Bi 0.79814(2) 0.40890(2) 0.43718(2) 0.02477(12) Uani 1 1 d . . . . .
Bi09 Bi 0.74508(2) 0.25675(2) 0.32812(2) 0.02344(12) Uani 1 1 d . . . . .
Bi0A Bi 0.58916(2) 0.34501(2) 0.49898(2) 0.02502(12) Uani 1 1 d . . . . .
Bi0B Bi 0.60345(2) 0.14568(2) 0.53232(2) 0.02437(12) Uani 1 1 d . . . . .
Bi0C Bi 0.71155(2) 0.18554(2) 0.50658(2) 0.02616(13) Uani 1 1 d . . . . .
Bi0D Bi 0.57782(2) 0.25513(2) 0.56457(2) 0.02387(12) Uani 1 1 d . . . . .
Bi0E Bi 0.62653(2) 0.12974(2) 0.42694(2) 0.02520(13) Uani 1 1 d . . . . .
Bi0F Bi 0.61264(2) 0.32092(2) 0.39831(2) 0.02442(12) Uani 1 1 d . . . . .
Bi0G Bi 0.71393(2) 0.26005(2) 0.43460(2) 0.02616(13) Uani 1 1 d . . . . .
Bi0H Bi 0.72858(2) 0.07046(2) 0.46368(2) 0.02573(13) Uani 1 1 d . . . . .
Bi0I Bi 0.60457(2) 0.23194(2) 0.47297(2) 0.02608(13) Uani 1 1 d . . . . .
Bi0J Bi 0.68865(2) 0.28862(2) 0.53126(2) 0.04825(19) Uani 1 1 d . . . . .
Ti0K Ti 0.61376(7) 0.20875(7) 0.71808(6) 0.0255(5) Uani 1 1 d D . . . .
Ti0L Ti 0.62822(9) 0.48392(8) 0.42621(7) 0.0371(6) Uani 1 1 d . . . . .
Ti0M Ti 0.71623(10) 0.07900(9) 0.30316(8) 0.0407(6) Uani 1 1 d . . . . .
O00N O 0.6706(3) 0.2406(2) 0.4821(2) 0.0220(18) Uani 1 1 d . . . . .
O00O O 0.6308(3) 0.3327(3) 0.4542(2) 0.0262(19) Uani 1 1 d . . . . .
O00P O 0.7817(3) 0.1809(2) 0.5231(2) 0.0198(17) Uani 1 1 d . . . . .
O O 0.7103(3) 0.2236(2) 0.5593(2) 0.0224(18) Uani 1 1 d . . . . .
O00R O 0.6763(3) 0.3425(3) 0.3994(3) 0.027(2) Uani 1 1 d . . . . .
O00S O 0.7638(3) 0.3946(3) 0.4859(3) 0.029(2) Uani 1 1 d . . . . .
O0AA O 0.6684(3) 0.1454(3) 0.5526(2) 0.0253(19) Uani 1 1 d . . . . .
O00U O 0.7084(3) 0.2287(3) 0.3685(3) 0.0257(19) Uani 1 1 d . . . . .
O00V O 0.7464(3) 0.3738(3) 0.4151(3) 0.0257(19) Uani 1 1 d . . . . .
O00W O 0.6034(3) 0.2837(3) 0.5158(3) 0.0260(19) Uani 1 1 d . . . . .
O00X O 0.6914(3) 0.1175(3) 0.4387(3) 0.0272(19) Uani 1 1 d . . . . .
O00Y O 0.750000 0.250000 0.500000 0.040(4) Uani 1 2 d S T P . .
O2AA O 0.7568(3) 0.3022(3) 0.5569(3) 0.0256(19) Uani 1 1 d . . . . .
O010 O 0.6233(3) 0.1625(3) 0.4779(2) 0.0248(19) Uani 1 1 d . . . . .
O011 O 0.6096(3) 0.2089(3) 0.5327(3) 0.029(2) Uani 1 1 d . . . . .
O012 O 0.6362(3) 0.2626(3) 0.5905(2) 0.0227(18) Uani 1 1 d . . . . .
O1AA O 0.7462(3) 0.1960(2) 0.6313(2) 0.0224(18) Uani 1 1 d . . . . .
O014 O 0.6862(3) 0.3348(3) 0.5976(3) 0.028(2) Uani 1 1 d . . . . .
O015 O 0.6985(3) 0.2566(3) 0.6388(3) 0.028(2) Uani 1 1 d . . . . .
O016 O 0.6621(3) 0.1788(3) 0.4082(3) 0.0254(19) Uani 1 1 d . . . . .
O017 O 0.6361(3) 0.2620(3) 0.4078(3) 0.028(2) Uani 1 1 d . . . . .
O018 O 0.6087(3) 0.2003(3) 0.6613(2) 0.0266(19) Uani 1 1 d . . . . .
O019 O 0.7382(3) 0.1693(3) 0.7125(3) 0.035(2) Uani 1 1 d . . . . .
O01A O 0.7308(3) 0.3886(3) 0.5625(3) 0.0260(19) Uani 1 1 d . . . . .
O01B O 0.6540(3) 0.3576(3) 0.5234(3) 0.033(2) Uani 1 1 d . . . . .
O01C O 0.7822(3) 0.1857(3) 0.3153(3) 0.033(2) Uani 1 1 d . . . . .
O01D O 0.5836(3) 0.1854(3) 0.6041(3) 0.033(2) Uani 1 1 d . . . . .
O01E O 0.5541(3) 0.2137(3) 0.7136(3) 0.030(2) Uani 1 1 d . . . . .
O01F O 0.5994(4) 0.4315(3) 0.4363(3) 0.040(3) Uani 1 1 d . . . . .
O01G O 0.5757(4) 0.1918(3) 0.4025(3) 0.043(3) Uani 1 1 d . . . . .
O01H O 0.5648(3) 0.2792(3) 0.6379(3) 0.031(2) Uani 1 1 d . . . . .
O01I O 0.6752(3) 0.1979(3) 0.7087(3) 0.033(2) Uani 1 1 d . . . . .
O01J O 0.6190(4) 0.3831(3) 0.3437(3) 0.039(2) Uani 1 1 d . . . . .
O01K O 0.6911(3) 0.1190(3) 0.6397(3) 0.031(2) Uani 1 1 d . . . . .
O01L O 0.6889(3) 0.4490(3) 0.5269(3) 0.034(2) Uani 1 1 d . . . . .
O01M O 0.6742(3) 0.2167(3) 0.2906(3) 0.038(2) Uani 1 1 d . . . . .
O01O O 0.6713(3) 0.4532(3) 0.3979(3) 0.035(2) Uani 1 1 d . . . . .
O01P O 0.6452(4) 0.0458(4) 0.4154(4) 0.054(3) Uani 1 1 d . . . . .
O01Q O 0.6252(3) 0.2660(3) 0.7099(2) 0.0266(19) Uani 1 1 d . . . . .
O01R O 0.5272(3) 0.2282(3) 0.5024(3) 0.042(3) Uani 1 1 d . . . . .
O01T O 0.6108(3) 0.1541(3) 0.7317(3) 0.029(2) Uani 1 1 d D . . . .
H01T H 0.589(2) 0.1390(15) 0.728(4) 0.044 Uiso 1 1 d DR . . . .
O01U O 0.6205(3) 0.2216(3) 0.7695(3) 0.028(2) Uani 1 1 d . . . . .
O01W O 0.6006(3) 0.5130(3) 0.4635(3) 0.038(2) Uani 1 1 d . . . . .
O01X O 0.7231(4) 0.4398(3) 0.3596(3) 0.051(3) Uani 1 1 d . . . . .
O01Y O 0.7547(4) 0.1248(3) 0.3144(3) 0.045(3) Uani 1 1 d . . . . .
O01Z O 0.7544(5) 0.0266(4) 0.4036(3) 0.061(4) Uani 1 1 d . . . . .
O020 O 0.6677(4) 0.4666(3) 0.4695(3) 0.040(3) Uani 1 1 d . . . . .
O021 O 0.6568(4) 0.5301(3) 0.4104(3) 0.041(3) Uani 1 1 d . . . . .
O022 O 0.5236(3) 0.1631(4) 0.5148(4) 0.048(3) Uani 1 1 d . . . . .
O023 O 0.7312(3) 0.0622(3) 0.3560(3) 0.041(3) Uani 1 1 d . . . . .
O025 O 0.6125(4) 0.1358(4) 0.3493(3) 0.049(3) Uani 1 1 d . . . . .
O026 O 0.5874(4) 0.4889(3) 0.3859(3) 0.041(3) Uani 1 1 d . . . . .
O028 O 0.6180(4) 0.2888(3) 0.3295(3) 0.055(3) Uani 1 1 d . . . . .
O029 O 0.6236(4) 0.3323(3) 0.7170(3) 0.040(2) Uani 1 1 d . . . . .
O02A O 0.5943(4) 0.3653(4) 0.6188(5) 0.071(3) Uani 1 1 d . U . . .
O02E O 0.7568(4) 0.0411(3) 0.2880(3) 0.042(3) Uani 1 1 d . . . . .
C02F C 0.6429(4) 0.3033(4) 0.3074(4) 0.027(3) Uani 1 1 d . . . . .
O02G O 0.7087(4) 0.1047(3) 0.2558(3) 0.049(3) Uani 1 1 d . . . . .
O02H O 0.6708(4) 0.0437(3) 0.2934(3) 0.045(3) Uani 1 1 d . . . . .
N02I N 0.5007(4) 0.2887(4) 0.6621(3) 0.033(3) Uani 1 1 d . . . . .
O02L O 0.5065(4) 0.3220(4) 0.4873(3) 0.054(3) Uani 1 1 d . . . . .
C02M C 0.6667(4) 0.4713(4) 0.5061(4) 0.028(3) Uani 1 1 d . . . . .
O02O O 0.4299(5) 0.3351(4) 0.4680(4) 0.064(4) Uani 1 1 d . . . . .
H02O H 0.443884 0.355685 0.469791 0.096 Uiso 1 1 calc GR . . . .
O02P O 0.5453(4) 0.2100(4) 0.3496(4) 0.060(4) Uani 1 1 d . . . . .
C02T C 0.6408(4) 0.1338(5) 0.7529(4) 0.035(3) Uani 1 1 d D . . . .
C02U C 0.6569(6) 0.1085(5) 0.6512(5) 0.048(4) Uani 1 1 d . . . . .
H02U H 0.633627 0.124173 0.644519 0.057 Uiso 1 1 calc R . . . .
C02V C 0.6652(5) 0.2205(5) 0.2575(4) 0.036(3) Uani 1 1 d . . . . .
H02V H 0.686422 0.229672 0.242066 0.043 Uiso 1 1 calc R . . . .
C02Y C 0.5254(4) 0.1982(5) 0.6906(4) 0.032(3) Uani 1 1 d . . . . .
C02Z C 0.6983(4) 0.4651(6) 0.3734(4) 0.043(4) Uani 1 1 d . . . . .
C030 C 0.6104(5) 0.5242(4) 0.4983(4) 0.032(3) Uani 1 1 d . . . . .
C031 C 0.8898(5) 0.4879(4) 0.5017(4) 0.038(3) Uani 1 1 d . . . . .
O034 O 0.4552(5) 0.1359(4) 0.5451(5) 0.072(4) Uani 1 1 d . . . . .
H034 H 0.476890 0.134721 0.533115 0.108 Uiso 1 1 calc GR . . . .
C035 C 0.6267(4) 0.2548(4) 0.7891(4) 0.028(3) Uani 1 1 d . . . . .
C038 C 0.6417(4) 0.3350(5) 0.2409(4) 0.088(8) Uani 1 1 d . . . . .
C2BA C 0.6193(5) 0.3466(5) 0.2085(4) 0.087(8) Uani 1 1 d G . . . .
H2BA H 0.633080 0.359322 0.189056 0.104 Uiso 1 1 calc R . . . .
C1BA C 0.5761(5) 0.3391(5) 0.2052(4) 0.079(7) Uani 1 1 d G . . . .
H1BA H 0.561091 0.346892 0.183500 0.094 Uiso 1 1 calc R . . . .
C92 C 0.5555(4) 0.3201(6) 0.2343(5) 0.100(10) Uani 1 1 d G . . . .
H92 H 0.526619 0.315088 0.232025 0.120 Uiso 1 1 calc R . . . .
C3BA C 0.5780(5) 0.3085(5) 0.2667(4) 0.076(6) Uani 1 1 d G U . . .
H3BA H 0.564135 0.295712 0.286106 0.091 Uiso 1 1 calc R . . . .
C4CA C 0.6211(5) 0.3159(4) 0.2700(3) 0.065(6) Uani 1 1 d G . . . .
C03A C 0.6761(5) 0.5366(5) 0.3775(4) 0.041(4) Uani 1 1 d . . . . .
C03G C 0.5420(5) 0.2895(4) 0.6626(4) 0.032(3) Uani 1 1 d . . . . .
H03G H 0.555238 0.299202 0.684486 0.038 Uiso 1 1 calc R . . . .
C03H C 0.5402(5) 0.4323(4) 0.3919(4) 0.034(3) Uani 1 1 d . . . . .
C03I C 0.7518(5) 0.0315(5) 0.3703(4) 0.044(4) Uani 1 1 d . . . . .
C03K C 0.6323(11) 0.1117(10) 0.3321(12) 0.125(5) Uani 1 1 d . . . . .
C03P C 0.7704(4) 0.0082(4) 0.3041(4) 0.030(3) Uani 1 1 d . . . . .
C03S C 0.5650(7) 0.3555(7) 0.5981(7) 0.065(3) Uani 1 1 d . U . . .
C03Z C 0.6261(5) 0.2983(4) 0.7304(4) 0.035(3) Uani 1 1 d . . . . .
C042 C 0.7197(5) 0.5146(5) 0.3255(4) 0.041(4) Uani 1 1 d . . . . .
H042 H 0.732693 0.494341 0.311992 0.049 Uiso 1 1 calc R . . . .
C04B C 0.6303(5) 0.2523(5) 0.8283(4) 0.040(4) Uani 1 1 d . . . . .
H04B H 0.629172 0.227224 0.839598 0.048 Uiso 1 1 calc R . . . .
C04D C 0.6285(5) 0.2924(4) 0.7728(4) 0.033(3) Uani 1 1 d . . . . .
C04H C 0.6354(6) 0.2860(5) 0.8511(4) 0.046(4) Uani 1 1 d . . . . .
H04H H 0.637721 0.283258 0.877156 0.055 Uiso 1 1 calc R . . . .
C04P C 0.6371(5) 0.3235(5) 0.8347(4) 0.039(4) Uani 1 1 d . . . . .
H04P H 0.641398 0.346054 0.849763 0.047 Uiso 1 1 calc R . . . .
C04S C 0.6323(5) 0.3276(5) 0.7954(4) 0.033(3) Uani 1 1 d . . . . .
H04S H 0.631516 0.352833 0.784368 0.040 Uiso 1 1 calc R . . . .
C04T C 0.6812(6) 0.5758(5) 0.3648(5) 0.049(4) Uani 1 1 d . . . . .
H04T H 0.669994 0.596876 0.378387 0.059 Uiso 1 1 calc R . . . .
C04U C 0.7887(6) -0.0209(5) 0.2812(4) 0.043(4) Uani 1 1 d . . . . .
H04U H 0.791199 -0.016182 0.255509 0.052 Uiso 1 1 calc R . . . .
C050 C 0.6982(5) 0.5054(4) 0.3586(4) 0.030(3) Uani 1 1 d . . . . .
C057 C 0.7686(5) 0.0016(4) 0.3428(4) 0.036(3) Uani 1 1 d . . . . .
C05K C 0.7854(6) -0.0341(6) 0.3576(5) 0.053(5) Uani 1 1 d . . . . .
H05K H 0.785650 -0.038252 0.383491 0.063 Uiso 1 1 calc R . . . .
C065 C 0.8017(7) -0.0633(6) 0.3342(6) 0.062(5) Uani 1 1 d . . . . .
H065 H 0.811527 -0.087258 0.344483 0.074 Uiso 1 1 calc R . . . .
C06G C 0.8034(6) -0.0570(5) 0.2968(5) 0.051(4) Uani 1 1 d . . . . .
H06G H 0.814259 -0.076661 0.281222 0.061 Uiso 1 1 calc R . . . .
C06K C 0.7023(6) 0.5833(5) 0.3329(5) 0.052(5) Uani 1 1 d . . . . .
H06K H 0.703743 0.609556 0.324137 0.063 Uiso 1 1 calc R . . . .
O086 O 0.6723(5) 0.1134(4) 0.3291(3) 0.054(3) Uani 1 1 d . . . . .
O13 O 0.5516(4) 0.2958(4) 0.4465(4) 0.054(3) Uani 1 1 d . . . . .
O19 O 0.6822(3) 0.3090(4) 0.3126(4) 0.058(4) Uani 1 1 d . . . . .
C37 C 0.6996(4) 0.1700(4) 0.7216(4) 0.032(3) Uani 1 1 d . . . . .
N40 N 0.6501(5) 0.0764(4) 0.6727(4) 0.041(3) Uani 1 1 d . . . . .
C43 C 0.6409(5) 0.5032(5) 0.5209(4) 0.037(4) Uani 1 1 d . . . . .
C44 C 0.5786(5) 0.1905(4) 0.6391(4) 0.033(3) Uani 1 1 d . . . . .
C46 C 0.6831(6) 0.1390(5) 0.7471(5) 0.045(4) Uani 1 1 d . . . . .
N48 N 0.5934(6) 0.4195(5) 0.2937(4) 0.054(4) Uani 1 1 d . . . . .
C49 C 0.7690(5) 0.1974(6) 0.2390(4) 0.043(4) Uani 1 1 d . . . . .
H49 H 0.786298 0.215647 0.251815 0.052 Uiso 1 1 calc R . . . .
C52 C 0.4794(5) 0.2998(4) 0.4290(5) 0.038(3) Uani 1 1 d . . . . .
C54 C 0.7634(4) 0.1582(4) 0.2979(4) 0.032(3) Uani 1 1 d . . . . .
C57 C 0.4841(5) 0.1921(5) 0.7023(4) 0.038(3) Uani 1 1 d . . . . .
H57 H 0.477220 0.199240 0.726745 0.045 Uiso 1 1 calc R . . . .
C59 C 0.4799(7) 0.4288(6) 0.3504(6) 0.064(6) Uani 1 1 d . . . . .
H59 H 0.455448 0.415520 0.342485 0.076 Uiso 1 1 calc R . . . .
C60 C 0.7589(6) 0.2033(6) 0.2016(5) 0.050(4) Uani 1 1 d . . . . .
H60 H 0.770707 0.224525 0.188616 0.060 Uiso 1 1 calc R . . . .
C61 C 0.4499(6) 0.2446(8) 0.5331(6) 0.072(5) Uani 1 1 d . . . . .
H61 H 0.465554 0.265839 0.523950 0.086 Uiso 1 1 calc R . . . .
C62 C 0.5305(6) 0.4827(5) 0.3440(4) 0.049(5) Uani 1 1 d . . . . .
H62 H 0.540529 0.504712 0.330859 0.059 Uiso 1 1 calc R . . . .
C65 C 0.5903(7) 0.3896(5) 0.3210(5) 0.052(5) Uani 1 1 d . . . . .
H65 H 0.565801 0.374215 0.321788 0.063 Uiso 1 1 calc R . . . .
C66 C 0.6265(6) 0.1051(6) 0.7772(6) 0.055(5) Uani 1 1 d . . . . .
H66 H 0.597681 0.100648 0.779700 0.066 Uiso 1 1 calc R . . . .
C68 C 0.4663(5) 0.2034(6) 0.5311(4) 0.043(4) Uani 1 1 d . . . . .
C69 C 0.5139(5) 0.3053(5) 0.4546(6) 0.044(4) Uani 1 1 d . . . . .
C70 C 0.5067(5) 0.1977(5) 0.5150(4) 0.042(4) Uani 1 1 d . . . . .
O71 O 0.6817(6) 0.3436(6) 0.2440(5) 0.089(5) Uani 1 1 d . . . . .
H71 H 0.690570 0.337609 0.265240 0.133 Uiso 1 1 calc GR . . . .
C72 C 0.6458(6) 0.5143(5) 0.5588(4) 0.043(4) Uani 1 1 d . . . . .
H72 H 0.664507 0.499822 0.574208 0.052 Uiso 1 1 calc R . . . .
C73 C 0.4777(5) 0.2742(6) 0.6310(4) 0.046(4) Uani 1 1 d . . . . .
H73A H 0.496520 0.268686 0.610909 0.069 Uiso 1 1 calc GR . . . .
H73B H 0.457310 0.293863 0.622901 0.069 Uiso 1 1 calc GR . . . .
H73C H 0.463423 0.250011 0.637895 0.069 Uiso 1 1 calc GR . . . .
C74 C 0.5890(6) 0.5560(5) 0.5146(5) 0.048(4) Uani 1 1 d . . . . .
H74 H 0.568512 0.569547 0.500259 0.057 Uiso 1 1 calc R . . . .
C75 C 0.7126(6) 0.1150(6) 0.7690(5) 0.054(5) Uani 1 1 d . . . . .
H75 H 0.741496 0.118327 0.765828 0.065 Uiso 1 1 calc R . . . .
C76 C 0.4933(6) 0.4654(7) 0.3322(5) 0.059(5) Uani 1 1 d . . . . .
H76 H 0.476857 0.476889 0.312978 0.071 Uiso 1 1 calc R . . . .
C77 C 0.4538(5) 0.1759(5) 0.6792(5) 0.043(4) Uani 1 1 d . . . . .
H77 H 0.426189 0.174276 0.687251 0.052 Uiso 1 1 calc R . . . .
C78 C 0.4853(8) 0.2797(7) 0.3940(5) 0.065(6) Uani 1 1 d . . . . .
H78 H 0.512147 0.270247 0.388997 0.078 Uiso 1 1 calc R . . . .
C80 C 0.7297(6) 0.1762(6) 0.1825(5) 0.052(4) Uani 1 1 d . . . . .
H80 H 0.720877 0.181150 0.157660 0.062 Uiso 1 1 calc R . . . .
C85 C 0.5045(6) 0.4146(6) 0.3796(5) 0.049(4) Uani 1 1 d . . . . .
H85 H 0.496004 0.391314 0.391663 0.058 Uiso 1 1 calc R . . . .
C88 C 0.7153(7) 0.1432(6) 0.2013(5) 0.061(5) Uani 1 1 d . . . . .
H88 H 0.697663 0.125052 0.188755 0.073 Uiso 1 1 calc R . . . .
C90 C 0.4116(6) 0.2514(9) 0.5485(6) 0.072(5) Uani 1 1 d . . . . .
H90 H 0.401682 0.277480 0.550671 0.086 Uiso 1 1 calc R . . . .
C93 C 0.4783(5) 0.3011(6) 0.6953(5) 0.053(5) Uani 1 1 d . . . . .
H93A H 0.466530 0.278000 0.707252 0.080 Uiso 1 1 calc GR . . . .
H93B H 0.456015 0.319234 0.688035 0.080 Uiso 1 1 calc GR . . . .
H93C H 0.497563 0.314264 0.712656 0.080 Uiso 1 1 calc GR . . . .
C94 C 0.5467(4) 0.1897(5) 0.3795(5) 0.036(3) Uani 1 1 d . . . . .
C95 C 0.5539(5) 0.4683(5) 0.3750(4) 0.039(4) Uani 1 1 d . . . . .
C97 C 0.5107(5) 0.1422(5) 0.4225(5) 0.086(3) Uani 1 1 d . . . . .
H97 H 0.532459 0.147393 0.439953 0.103 Uiso 1 1 calc R . . . .
C58 C 0.5102(5) 0.1609(5) 0.3875(5) 0.086(3) Uani 1 1 d G . . . .
C108 C 0.4777(6) 0.1531(5) 0.3614(4) 0.086(3) Uani 1 1 d G . . . .
C96 C 0.4457(5) 0.1265(5) 0.3703(5) 0.086(3) Uani 1 1 d G . . . .
H96 H 0.423919 0.121267 0.352856 0.103 Uiso 1 1 calc R . . . .
C8CA C 0.4462(5) 0.1077(5) 0.4053(5) 0.086(3) Uani 1 1 d G . . . .
H8CA H 0.424812 0.089903 0.411256 0.103 Uiso 1 1 calc R . . . .
C4DA C 0.4787(5) 0.1155(5) 0.4314(4) 0.086(3) Uani 1 1 d G . . . .
H4DA H 0.479081 0.102965 0.454805 0.103 Uiso 1 1 calc R . . . .
C99 C 0.7214(6) 0.5537(6) 0.3132(5) 0.051(4) Uani 1 1 d . . . . .
H99 H 0.735610 0.559859 0.291396 0.061 Uiso 1 1 calc R . . . .
C100 C 0.5604(8) 0.4243(7) 0.2656(5) 0.075(7) Uani 1 1 d . . . . .
H10A H 0.570741 0.416840 0.241432 0.113 Uiso 1 1 calc GR . . . .
H10B H 0.551463 0.451780 0.264968 0.113 Uiso 1 1 calc GR . . . .
H10C H 0.536932 0.407523 0.271699 0.113 Uiso 1 1 calc GR . . . .
C1AA C 0.4639(5) 0.1613(5) 0.6425(5) 0.044(4) Uani 1 1 d . . . . .
H1AA H 0.443704 0.148617 0.627179 0.052 Uiso 1 1 calc R . . . .
O45 O 0.9606(5) 0.4807(5) 0.5239(5) 0.080(5) Uani 1 1 d . . . . .
H45 H 0.951616 0.458737 0.530051 0.120 Uiso 1 1 calc GR . . . .
O8AA O 0.4794(5) 0.1718(6) 0.3266(5) 0.087(5) Uani 1 1 d . . . . .
C55 C 0.9283(8) 0.5036(6) 0.5101(6) 0.065(6) Uani 1 1 d . . . . .
C56 C 0.8639(8) 0.5541(6) 0.4871(7) 0.073(7) Uani 1 1 d . . . . .
H56 H 0.841996 0.571398 0.480227 0.087 Uiso 1 1 calc R . . . .
C9AA C 0.8572(7) 0.5129(6) 0.4886(5) 0.062(6) Uani 1 1 d . . . . .
H9AA H 0.831251 0.502151 0.480873 0.075 Uiso 1 1 calc R . . . .
C4AA C 0.5968(8) 0.5677(7) 0.5501(6) 0.082(8) Uani 1 1 d . . . . .
H4AA H 0.584020 0.590840 0.558786 0.098 Uiso 1 1 calc R . . . .
C0BA C 0.9031(8) 0.5688(6) 0.4959(7) 0.068(6) Uani 1 1 d . . . . .
H0BA H 0.907531 0.596242 0.493705 0.082 Uiso 1 1 calc R . . . .
C2AA C 0.6069(6) 0.0675(7) 0.6848(6) 0.062(5) Uani 1 1 d . . . . .
H2AA H 0.605691 0.070351 0.711712 0.093 Uiso 1 1 calc GR . . . .
H2AB H 0.599540 0.040616 0.677787 0.093 Uiso 1 1 calc GR . . . .
H2AC H 0.587455 0.085888 0.672852 0.093 Uiso 1 1 calc GR . . . .
C82 C 0.6990(6) 0.0877(7) 0.7941(7) 0.070(7) Uani 1 1 d . . . . .
H82 H 0.718137 0.072634 0.808485 0.083 Uiso 1 1 calc R . . . .
C0AA C 0.6561(7) 0.0827(7) 0.7981(7) 0.072(7) Uani 1 1 d . . . . .
H0AA H 0.646597 0.063827 0.815192 0.086 Uiso 1 1 calc R . . . .
O88 O 0.5553(4) 0.3810(4) 0.4352(4) 0.053(3) Uani 1 1 d . . . . .
C6AA C 0.5659(6) 0.4135(5) 0.4234(4) 0.039(4) Uani 1 1 d . . . . .
C3AA C 0.6854(7) 0.0508(6) 0.6840(7) 0.070(6) Uani 1 1 d . . . . .
H3AA H 0.696162 0.037699 0.662149 0.105 Uiso 1 1 calc GR . . . .
H3AB H 0.675970 0.030981 0.701526 0.105 Uiso 1 1 calc GR . . . .
H3AC H 0.707253 0.066716 0.695740 0.105 Uiso 1 1 calc GR . . . .
C5AA C 0.6238(7) 0.5462(8) 0.5747(6) 0.078(7) Uani 1 1 d . . . . .
H5AA H 0.626827 0.552729 0.600077 0.094 Uiso 1 1 calc R . . . .
C7AA C 0.4555(8) 0.2738(8) 0.3688(6) 0.077(7) Uani 1 1 d . . . . .
H7AA H 0.459889 0.259071 0.347014 0.092 Uiso 1 1 calc R . . . .
C4BA C 0.6309(7) 0.4461(6) 0.2943(6) 0.066(6) Uani 1 1 d . . . . .
H4BA H 0.630100 0.463356 0.315975 0.099 Uiso 1 1 calc GR . . . .
H4BB H 0.630661 0.462063 0.271798 0.099 Uiso 1 1 calc GR . . . .
H4BC H 0.656084 0.430174 0.295618 0.099 Uiso 1 1 calc GR . . . .
C79 C 0.5349(4) 0.1837(4) 0.6540(4) 0.029(3) Uani 1 1 d . . . . .
C5BA C 0.5042(4) 0.1667(5) 0.6311(4) 0.036(3) Uani 1 1 d . . . . .
H5BA H 0.511187 0.158502 0.606993 0.043 Uiso 1 1 calc R . . . .
O98 O 0.5691(6) 0.3318(6) 0.5709(5) 0.085(2) Uani 1 1 d . U . . .
C42 C 0.5224(4) 0.3694(5) 0.6025(6) 0.089(3) Uani 1 1 d . U . . .
C5CA C 0.4946(5) 0.3601(5) 0.5727(5) 0.089(3) Uani 1 1 d G . . . .
H5CA H 0.503675 0.344303 0.552869 0.107 Uiso 1 1 calc R . . . .
C1EA C 0.4534(5) 0.3744(5) 0.5725(5) 0.089(3) Uani 1 1 d G . . . .
H1EA H 0.434845 0.368140 0.552629 0.107 Uiso 1 1 calc R . . . .
C240 C 0.4399(4) 0.3980(5) 0.6022(5) 0.089(3) Uani 1 1 d G . . . .
H240 H 0.412316 0.407550 0.602075 0.107 Uiso 1 1 calc R . . . .
C7DA C 0.4676(6) 0.4073(5) 0.6319(5) 0.089(3) Uani 1 1 d G . . . .
H7DA H 0.458618 0.423123 0.651760 0.107 Uiso 1 1 calc R . . . .
C6CA C 0.5089(5) 0.3930(6) 0.6321(5) 0.089(3) Uani 1 1 d G . . . .
C0CA C 0.3999(8) 0.1813(9) 0.5586(7) 0.077(7) Uani 1 1 d . . . . .
H0CA H 0.381596 0.160781 0.565267 0.092 Uiso 1 1 calc R . . . .
C87 C 0.3879(7) 0.2204(11) 0.5608(6) 0.084(9) Uani 1 1 d . . . . .
H87 H 0.361939 0.226193 0.571191 0.100 Uiso 1 1 calc R . . . .
C9BA C 0.7268(6) 0.1366(5) 0.2395(5) 0.042(4) Uani 1 1 d . . . . .
C8BA C 0.7527(5) 0.1629(5) 0.2585(4) 0.033(3) Uani 1 1 d . . . . .
C7BA C 0.6113(6) 0.0775(5) 0.3157(8) 0.125(5) Uani 1 1 d . . . . .
C152 C 0.5694(6) 0.0734(5) 0.3258(7) 0.125(5) Uani 1 1 d G . . . .
H152 H 0.555941 0.094211 0.338097 0.149 Uiso 1 1 calc R . . . .
C7CA C 0.5477(5) 0.0381(6) 0.3176(8) 0.125(5) Uani 1 1 d G . . . .
H7CA H 0.519688 0.035365 0.324400 0.149 Uiso 1 1 calc R . . . .
C113 C 0.5678(6) 0.0070(5) 0.2993(8) 0.125(5) Uani 1 1 d G . . . .
H113 H 0.553312 -0.016567 0.293769 0.149 Uiso 1 1 calc R . . . .
C5DA C 0.6097(6) 0.0112(5) 0.2891(7) 0.125(5) Uani 1 1 d G . . . .
H5DA H 0.623189 -0.009655 0.276834 0.149 Uiso 1 1 calc R . . . .
C86 C 0.6314(5) 0.0464(6) 0.2973(8) 0.125(5) Uani 1 1 d G . . . .
C6BA C 0.9342(9) 0.5468(8) 0.5071(8) 0.095(10) Uani 1 1 d . . . . .
H6BA H 0.960274 0.558248 0.513254 0.113 Uiso 1 1 calc R . . . .
C1DA C 0.5936(7) 0.1975(10) 0.2657(7) 0.091(9) Uani 1 1 d . . . . .
H1DA H 0.603055 0.173560 0.278380 0.136 Uiso 1 1 calc GR . . . .
H1DB H 0.568887 0.191534 0.250378 0.136 Uiso 1 1 calc GR . . . .
H1DC H 0.586834 0.217465 0.284012 0.136 Uiso 1 1 calc GR . . . .
O2DA O 0.5390(8) 0.3979(7) 0.6604(8) 0.131(9) Uani 1 1 d . . . . .
H2DA H 0.561736 0.389375 0.653286 0.197 Uiso 1 1 calc GR . . . .
N9CA N 0.6283(5) 0.2129(5) 0.2409(4) 0.049(4) Uani 1 1 d . . . . .
C0DA C 0.6208(8) 0.2218(8) 0.2017(5) 0.081(7) Uani 1 1 d . . . . .
H0DA H 0.644269 0.236688 0.192322 0.121 Uiso 1 1 calc GR . . . .
H0DB H 0.595464 0.237292 0.198631 0.121 Uiso 1 1 calc GR . . . .
H0DC H 0.617842 0.197190 0.187771 0.121 Uiso 1 1 calc GR . . . .
O27 O 0.8455(4) 0.4308(4) 0.4947(3) 0.047(3) Uani 1 1 d . . . . .
C3DA C 0.4138(7) 0.2922(10) 0.3770(9) 0.100(10) Uani 1 1 d . . . . .
H3DA H 0.391588 0.289445 0.359520 0.120 Uiso 1 1 calc R . . . .
O87 O 0.9127(4) 0.4212(4) 0.5149(4) 0.055(3) Uani 1 1 d . . . . .
C6DA C 0.8814(5) 0.4428(5) 0.5045(4) 0.040(4) Uani 1 1 d . . . . .
N51 N 0.6206(10) -0.0150(9) 0.3986(9) 0.132(9) Uani 1 1 d . . . . .
C9DA C 0.6187(15) 0.0200(9) 0.4047(10) 0.143(17) Uani 1 1 d . . . . .
H9DA H 0.591733 0.030517 0.400553 0.171 Uiso 1 1 calc R . . . .
C9CA C 0.4076(6) 0.3126(7) 0.4091(6) 0.068(6) Uani 1 1 d . . . . .
H9CA H 0.381625 0.324667 0.413157 0.081 Uiso 1 1 calc R . . . .
C0EA C 0.5892(14) -0.0476(10) 0.3931(10) 0.148(18) Uani 1 1 d . . . . .
H0EA H 0.565726 -0.043116 0.409111 0.222 Uiso 1 1 calc GR . . . .
H0EB H 0.602120 -0.072844 0.399239 0.222 Uiso 1 1 calc GR . . . .
H0EC H 0.579389 -0.047910 0.367191 0.222 Uiso 1 1 calc GR . . . .
C8DA C 0.4397(6) 0.3155(6) 0.4359(5) 0.051(4) Uani 1 1 d . . . . .
C98 C 0.6678(12) -0.0346(10) 0.4041(11) 0.132(9) Uani 1 1 d . . . . .
H98A H 0.681371 -0.035107 0.380193 0.199 Uiso 1 1 calc GR . . . .
H98B H 0.665400 -0.061368 0.413568 0.199 Uiso 1 1 calc GR . . . .
H98C H 0.684255 -0.018697 0.421607 0.199 Uiso 1 1 calc GR . . . .
C2EA C 0.4417(5) 0.1726(7) 0.5458(5) 0.051(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Bi05 3.5817(7) . ?
Bi01 Bi08 3.6766(7) . ?
Bi01 Bi0F 3.6134(7) . ?
Bi01 O00O 2.328(9) . ?
Bi01 O00P 2.109(8) 7_656 ?
Bi01 O00R 2.280(10) . ?
Bi01 O00S 2.613(10) . ?
Bi01 O00V 2.304(9) . ?
Bi01 O01B 2.740(10) . ?
Bi02 Bi03 3.6091(7) . ?
Bi02 Bi09 3.5404(7) 7_656 ?
Bi02 O 2.099(8) . ?
Bi02 O0AA 2.748(9) . ?
Bi02 O012 2.461(8) . ?
Bi02 O1AA 2.285(9) . ?
Bi02 O015 2.184(9) . ?
Bi03 O012 2.211(9) . ?
Bi03 O014 2.106(8) . ?
Bi03 O015 2.126(9) . ?
Bi03 O01C 2.640(10) 7_656 ?
Bi04 Bi07 3.6827(7) 7_656 ?
Bi04 Bi0E 3.5990(7) . ?
Bi04 Bi0H 3.5843(7) . ?
Bi04 O00X 2.260(9) . ?
Bi04 O2AA 2.114(9) 7_656 ?
Bi04 O014 2.601(9) 7_656 ?
Bi04 O016 2.397(8) . ?
Bi04 O01A 2.242(9) 7_656 ?
Bi05 O00R 2.142(8) . ?
Bi05 O00V 2.101(9) . ?
Bi05 O1AA 2.157(8) 7_656 ?
Bi05 O01X 2.629(11) . ?
Bi05 O19 2.727(12) . ?
Bi06 Bi0G 3.6730(7) . ?
Bi06 O00U 2.224(9) . ?
Bi06 O016 2.140(9) . ?
Bi06 O017 2.140(9) . ?
Bi06 O01G 2.603(11) . ?
Bi06 O028 2.748(12) . ?
Bi07 O014 2.175(8) . ?
Bi07 O01A 2.126(8) . ?
Bi07 O01B 2.097(10) . ?
Bi07 O01L 2.651(10) . ?
Bi08 O00S 2.121(9) . ?
Bi08 O0AA 2.126(9) 7_656 ?
Bi08 O00V 2.144(9) . ?
Bi08 O27 2.604(12) . ?
Bi09 O00U 2.090(9) . ?
Bi09 O1AA 2.147(8) 7_656 ?
Bi09 O015 2.157(9) 7_656 ?
Bi09 O01C 2.693(10) . ?
Bi09 O19 2.691(11) . ?
Bi0A O00O 2.131(8) . ?
Bi0A O00W 2.176(8) . ?
Bi0A O01B 2.247(10) . ?
Bi0A O02L 2.747(13) . ?
Bi0A O13 2.729(15) . ?
Bi0A O88 2.752(12) . ?
Bi0A O98 2.683(18) . ?
Bi0B Bi0I 3.5677(7) . ?
Bi0B O0AA 2.159(9) . ?
Bi0B O010 2.123(8) . ?
Bi0B O011 2.120(9) . ?
Bi0B O022 2.652(11) . ?
Bi0C Bi0G 3.5662(7) . ?
Bi0C Bi0G 3.5984(8) 7_656 ?
Bi0C Bi0J 3.6287(10) . ?
Bi0C Bi0J 3.5724(9) 7_656 ?
Bi0C O00N 2.397(8) . ?
Bi0C O00P 2.286(8) . ?
Bi0C O 2.261(8) . ?
Bi0C O0AA 2.539(9) . ?
Bi0C O00Y 2.4867(6) . ?
Bi0C O2AA 2.521(9) 7_656 ?
Bi0D Bi0I 3.4668(7) . ?
Bi0D O00W 2.152(9) . ?
Bi0D O011 2.175(9) . ?
Bi0D O012 2.056(8) . ?
Bi0D O01D 2.720(11) . ?
Bi0D O98 2.584(18) . ?
Bi0E O00X 2.125(9) . ?
Bi0E O010 2.116(9) . ?
Bi0E O016 2.106(9) . ?
Bi0E O01G 2.750(12) . ?
Bi0F O00O 2.086(9) . ?
Bi0F O00R 2.140(9) . ?
Bi0F O017 2.127(9) . ?
Bi0F O028 2.675(12) . ?
Bi0F O13 2.746(12) . ?
Bi0G Bi0J 3.6670(10) . ?
Bi0G Bi0J 3.6628(9) 7_656 ?
Bi0G O00N 2.296(8) . ?
Bi0G O00P 2.478(9) 7_656 ?
Bi0G O 2.463(9) 7_656 ?
Bi0G O00U 2.568(9) . ?
Bi0G O00Y 2.5787(5) . ?
Bi0G O2AA 2.291(8) 7_656 ?
Bi0G O017 2.618(10) . ?
Bi0H O00S 2.143(10) 7_656 ?
Bi0H O00X 2.139(9) . ?
Bi0H O01A 2.109(9) 7_656 ?
Bi0H O01L 2.705(10) 7_656 ?
Bi0H O01Z 2.729(12) . ?
Bi0I O00N 2.127(9) . ?
Bi0I O00W 2.302(9) . ?
Bi0I O010 2.397(9) . ?
Bi0I O011 2.254(10) . ?
Bi0I O017 2.732(9) . ?
Bi0I O01R 2.693(10) . ?
Bi0J O00N 2.425(9) . ?
Bi0J O00P 2.395(8) 7_656 ?
Bi0J O 2.476(8) . ?
Bi0J O00W 2.744(9) . ?
Bi0J O00Y 2.6042(8) . ?
Bi0J O2AA 2.362(10) . ?
Bi0J O01B 2.562(10) . ?
Ti0K O018 2.036(9) . ?
Ti0K O01E 1.898(10) . ?
Ti0K O01I 2.016(9) . ?
Ti0K O01Q 1.968(10) . ?
Ti0K O01T 1.890(10) . ?
Ti0K O01U 1.880(10) . ?
Ti0L O01F 2.011(12) . ?
Ti0L O01O 1.999(10) . ?
Ti0L O01W 1.875(10) . ?
Ti0L O020 2.037(11) . ?
Ti0L O021 1.880(12) . ?
Ti0L O026 1.908(11) . ?
Ti0M O01Y 1.990(13) . ?
Ti0M O023 2.002(11) . ?
Ti0M O02E 1.890(11) . ?
Ti0M O02G 1.895(11) . ?
Ti0M O02H 1.884(12) . ?
Ti0M O086 2.041(13) . ?
O018 C44 1.261(18) . ?
O019 C37 1.274(17) . ?
O01C C54 1.247(17) . ?
O01D C44 1.267(16) . ?
O01E C02Y 1.313(17) . ?
O01F C6AA 1.29(2) . ?
O01G C94 1.214(18) . ?
O01H C03G 1.201(16) . ?
O01I C37 1.287(18) . ?
O01J C65 1.22(2) . ?
O01K C02U 1.217(19) . ?
O01L C02M 1.247(16) . ?
O01M C02V 1.207(18) . ?
O01O C02Z 1.297(17) . ?
O01P C9DA 1.25(4) . ?
O01Q C03Z 1.300(17) . ?
O01R C70 1.29(2) . ?
O01T C02T 1.375(17) . ?
O01U C035 1.320(17) . ?
O01W C030 1.319(18) . ?
O01X C02Z 1.261(19) . ?
O01Y C54 1.291(18) . ?
O01Z C03I 1.195(19) . ?
O020 C02M 1.310(17) . ?
O021 C03A 1.351(18) . ?
O022 C70 1.27(2) . ?
O023 C03I 1.309(19) . ?
O025 C03K 1.20(3) . ?
O026 C95 1.31(2) . ?
O028 C02F 1.226(17) . ?
O029 C03Z 1.234(18) . ?
O02A C03S 1.21(3) . ?
O02E C03P 1.306(18) . ?
C02F C4CA 1.537(18) . ?
C02F O19 1.268(16) . ?
O02G C9BA 1.345(19) . ?
O02H C86 1.262(18) . ?
N02I C03G 1.308(19) . ?
N02I C73 1.39(2) . ?
N02I C93 1.452(19) . ?
O02L C69 1.31(2) . ?
C02M C43 1.450(19) . ?
O02O C8DA 1.36(2) . ?
O02P C94 1.26(2) . ?
C02T C46 1.37(2) . ?
C02T C66 1.38(2) . ?
C02U N40 1.34(2) . ?
C02V N9CA 1.32(2) . ?
C02Y C57 1.40(2) . ?
C02Y C79 1.424(19) . ?
C02Z C050 1.45(2) . ?
C030 C43 1.423(19) . ?
C030 C74 1.394(19) . ?
C031 C55 1.35(3) . ?
C031 C9AA 1.40(3) . ?
C031 C6DA 1.53(2) . ?
O034 C2EA 1.30(2) . ?
C035 C04B 1.394(18) . ?
C035 C04D 1.38(2) . ?
C038 C2BA 1.3900 . ?
C038 C4CA 1.3900 . ?
C038 O71 1.30(2) . ?
C2BA C1BA 1.3900 . ?
C1BA C92 1.3900 . ?
C92 C3BA 1.3900 . ?
C3BA C4CA 1.3900 . ?
C03A C04T 1.39(2) . ?
C03A C050 1.429(18) . ?
C03H C85 1.34(2) . ?
C03H C95 1.42(2) . ?
C03H C6AA 1.498(19) . ?
C03I C057 1.50(2) . ?
C03K O086 1.28(3) . ?
C03K C7BA 1.44(3) . ?
C03P C04U 1.403(19) . ?
C03P C057 1.39(2) . ?
C03S O98 1.26(3) . ?
C03S C42 1.44(2) . ?
C03Z C04D 1.51(2) . ?
C042 C050 1.407(19) . ?
C042 C99 1.38(2) . ?
C04B C04H 1.39(2) . ?
C04D C04S 1.425(19) . ?
C04H C04P 1.38(2) . ?
C04P C04S 1.40(2) . ?
C04T C06K 1.35(2) . ?
C04U C06G 1.40(2) . ?
C057 C05K 1.40(2) . ?
C05K C065 1.39(3) . ?
C065 C06G 1.35(3) . ?
C06K C99 1.36(2) . ?
O13 C69 1.277(19) . ?
C37 C46 1.48(2) . ?
N40 C2AA 1.47(2) . ?
N40 C3AA 1.45(2) . ?
C43 C72 1.40(2) . ?
C44 C79 1.512(19) . ?
C46 C75 1.44(2) . ?
N48 C65 1.40(2) . ?
N48 C100 1.43(3) . ?
N48 C4BA 1.48(3) . ?
C49 C60 1.37(2) . ?
C49 C8BA 1.45(2) . ?
C52 C69 1.41(2) . ?
C52 C78 1.43(2) . ?
C52 C8DA 1.39(2) . ?
C54 C8BA 1.44(2) . ?
C57 C77 1.36(2) . ?
C59 C76 1.45(3) . ?
C59 C85 1.36(2) . ?
C60 C80 1.45(3) . ?
C61 C68 1.47(3) . ?
C61 C90 1.36(3) . ?
C62 C76 1.37(3) . ?
C62 C95 1.40(2) . ?
C66 C0AA 1.39(3) . ?
C68 C70 1.43(2) . ?
C68 C2EA 1.40(2) . ?
C72 C5AA 1.40(2) . ?
C74 C4AA 1.33(3) . ?
C75 C82 1.35(2) . ?
C77 C1AA 1.43(2) . ?
C78 C7AA 1.30(3) . ?
C80 C88 1.37(3) . ?
C88 C9BA 1.41(2) . ?
C90 C87 1.36(4) . ?
C94 C58 1.536(18) . ?
C97 C58 1.3900 . ?
C97 C4DA 1.3900 . ?
C58 C108 1.3900 . ?
C108 C96 1.3900 . ?
C108 O8AA 1.38(2) . ?
C96 C8CA 1.3900 . ?
C8CA C4DA 1.3900 . ?
C1AA C5BA 1.362(19) . ?
O45 C55 1.36(3) . ?
C55 C6BA 1.46(3) . ?
C56 C9AA 1.39(3) . ?
C56 C0BA 1.36(3) . ?
C4AA C5AA 1.40(3) . ?
C0BA C6BA 1.28(3) . ?
C82 C0AA 1.38(3) . ?
O88 C6AA 1.216(19) . ?
C7AA C3DA 1.49(3) . ?
C79 C5BA 1.372(19) . ?
C42 C5CA 1.3900 . ?
C42 C6CA 1.3900 . ?
C5CA C1EA 1.3900 . ?
C1EA C240 1.3900 . ?
C240 C7DA 1.3900 . ?
C7DA C6CA 1.3900 . ?
C6CA O2DA 1.37(3) . ?
C0CA C87 1.36(4) . ?
C0CA C2EA 1.44(3) . ?
C9BA C8BA 1.37(2) . ?
C7BA C152 1.3900 . ?
C7BA C86 1.3900 . ?
C152 C7CA 1.3900 . ?
C7CA C113 1.3900 . ?
C113 C5DA 1.3900 . ?
C5DA C86 1.3900 . ?
C1DA N9CA 1.52(2) . ?
N9CA C0DA 1.43(2) . ?
O27 C6DA 1.243(18) . ?
C3DA C9CA 1.35(3) . ?
O87 C6DA 1.27(2) . ?
N51 C9DA 1.19(4) . ?
N51 C0EA 1.49(4) . ?
N51 C98 1.64(5) . ?
C9CA C8DA 1.38(3) . ?

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
Bi05 Bi01 Bi08 65.153(14) . . ?
Bi05 Bi01 Bi0F 67.665(15) . . ?
Bi0F Bi01 Bi08 132.677(18) . . ?
O00O Bi01 Bi05 99.5(2) . . ?
O00O Bi01 Bi08 160.6(2) . . ?
O00O Bi01 Bi0F 32.9(2) . . ?
O00O Bi01 O00S 152.2(3) . . ?
O00O Bi01 O01B 63.1(3) . . ?
O00P Bi01 Bi05 96.8(2) 7_656 . ?
O00P Bi01 Bi08 88.5(2) 7_656 . ?
O00P Bi01 Bi0F 93.6(2) 7_656 . ?
O00P Bi01 O00O 81.5(3) 7_656 . ?
O00P Bi01 O00R 90.5(3) 7_656 . ?
O00P Bi01 O00S 75.4(3) 7_656 . ?
O00P Bi01 O00V 85.7(3) 7_656 . ?
O00P Bi01 O01B 73.7(3) 7_656 . ?
O00R Bi01 Bi05 34.6(2) . . ?
O00R Bi01 Bi08 98.9(2) . . ?
O00R Bi01 Bi0F 33.9(2) . . ?
O00R Bi01 O00O 64.9(3) . . ?
O00R Bi01 O00S 129.7(3) . . ?
O00R Bi01 O00V 66.2(3) . . ?
O00R Bi01 O01B 127.2(3) . . ?
O00S Bi01 Bi05 98.46(19) . . ?
O00S Bi01 Bi08 34.43(19) . . ?
O00S Bi01 Bi0F 161.5(2) . . ?
O00S Bi01 O01B 95.2(3) . . ?
O00V Bi01 Bi05 33.7(2) . . ?
O00V Bi01 Bi08 32.9(2) . . ?
O00V Bi01 Bi0F 100.1(2) . . ?
O00V Bi01 O00O 129.1(3) . . ?
O00V Bi01 O00S 64.8(3) . . ?
O00V Bi01 O01B 154.7(3) . . ?
O01B Bi01 Bi05 160.8(2) . . ?
O01B Bi01 Bi08 129.6(2) . . ?
O01B Bi01 Bi0F 95.8(2) . . ?
Bi09 Bi02 Bi03 67.346(14) 7_656 . ?
O Bi02 Bi03 94.0(2) . . ?
O Bi02 Bi09 94.3(3) . 7_656 ?
O Bi02 O0AA 73.2(3) . . ?
O Bi02 O012 79.5(3) . . ?
O Bi02 O1AA 83.2(3) . . ?
O Bi02 O015 91.1(3) . . ?
O0AA Bi02 Bi03 146.92(18) . . ?
O0AA Bi02 Bi09 142.11(18) . 7_656 ?
O012 Bi02 Bi03 37.0(2) . . ?
O012 Bi02 Bi09 102.3(2) . 7_656 ?
O012 Bi02 O0AA 110.0(3) . . ?
O1AA Bi02 Bi03 101.9(2) . . ?
O1AA Bi02 Bi09 35.7(2) . 7_656 ?
O1AA Bi02 O0AA 106.5(3) . . ?
O1AA Bi02 O012 132.6(3) . . ?
O015 Bi02 Bi03 32.6(2) . . ?
O015 Bi02 Bi09 35.1(2) . 7_656 ?
O015 Bi02 O0AA 164.2(3) . . ?
O015 Bi02 O012 67.3(3) . . ?
O015 Bi02 O1AA 69.3(3) . . ?
O012 Bi03 Bi02 42.0(2) . . ?
O012 Bi03 O01C 136.8(3) . 7_656 ?
O014 Bi03 Bi02 97.5(3) . . ?
O014 Bi03 O012 84.1(4) . . ?
O014 Bi03 O015 90.8(3) . . ?
O014 Bi03 O01C 87.1(4) . 7_656 ?
O015 Bi03 Bi02 33.6(3) . . ?
O015 Bi03 O012 73.1(3) . . ?
O015 Bi03 O01C 64.7(3) . 7_656 ?
O01C Bi03 Bi02 98.0(2) 7_656 . ?
Bi0E Bi04 Bi07 131.419(19) . 7_656 ?
Bi0H Bi04 Bi07 64.168(14) . 7_656 ?
Bi0H Bi04 Bi0E 67.252(15) . . ?
O00X Bi04 Bi07 98.1(2) . 7_656 ?
O00X Bi04 Bi0E 33.6(2) . . ?
O00X Bi04 Bi0H 34.3(2) . . ?
O00X Bi04 O014 130.4(3) . 7_656 ?
O00X Bi04 O016 64.4(3) . . ?
O2AA Bi04 Bi07 88.7(2) 7_656 7_656 ?
O2AA Bi04 Bi0E 96.1(2) 7_656 . ?
O2AA Bi04 Bi0H 95.8(2) 7_656 . ?
O2AA Bi04 O00X 91.9(3) 7_656 . ?
O2AA Bi04 O014 75.3(3) 7_656 7_656 ?
O2AA Bi04 O016 79.5(3) 7_656 . ?
O2AA Bi04 O01A 87.3(3) 7_656 7_656 ?
O014 Bi04 Bi07 35.49(18) 7_656 7_656 ?
O014 Bi04 Bi0E 162.79(19) 7_656 . ?
O014 Bi04 Bi0H 98.37(18) 7_656 . ?
O016 Bi04 Bi07 158.2(2) . 7_656 ?
O016 Bi04 Bi0E 34.2(2) . . ?
O016 Bi04 Bi0H 98.6(2) . . ?
O016 Bi04 O014 150.8(3) . 7_656 ?
O01A Bi04 Bi07 31.6(2) 7_656 7_656 ?
O01A Bi04 Bi0E 100.2(2) 7_656 . ?
O01A Bi04 Bi0H 33.3(2) 7_656 . ?
O01A Bi04 O00X 66.6(3) 7_656 . ?
O01A Bi04 O014 65.0(3) 7_656 7_656 ?
O01A Bi04 O016 128.5(3) 7_656 . ?
O00R Bi05 Bi01 37.2(3) . . ?
O00R Bi05 O1AA 88.6(3) . 7_656 ?
O00R Bi05 O01X 107.2(3) . . ?
O00R Bi05 O19 84.0(4) . . ?
O00V Bi05 Bi01 37.5(2) . . ?
O00V Bi05 O00R 72.3(3) . . ?
O00V Bi05 O1AA 84.7(3) . 7_656 ?
O00V Bi05 O01X 78.8(4) . . ?
O00V Bi05 O19 148.5(4) . . ?
O1AA Bi05 Bi01 96.0(2) 7_656 . ?
O1AA Bi05 O01X 152.1(4) 7_656 . ?
O1AA Bi05 O19 74.2(3) 7_656 . ?
O01X Bi05 Bi01 84.4(2) . . ?
O01X Bi05 O19 129.1(4) . . ?
O19 Bi05 Bi01 121.1(3) . . ?
O00U Bi06 Bi0G 43.5(2) . . ?
O00U Bi06 O01G 142.5(4) . . ?
O00U Bi06 O028 96.7(4) . . ?
O016 Bi06 Bi0G 62.6(2) . . ?
O016 Bi06 O00U 74.7(3) . . ?
O016 Bi06 O01G 70.7(4) . . ?
O016 Bi06 O028 157.6(4) . . ?
O017 Bi06 Bi0G 44.5(3) . . ?
O017 Bi06 O00U 84.4(3) . . ?
O017 Bi06 O016 85.1(4) . . ?
O017 Bi06 O01G 78.6(4) . . ?
O017 Bi06 O028 73.3(3) . . ?
O01G Bi06 Bi0G 105.5(3) . . ?
O01G Bi06 O028 109.8(4) . . ?
O028 Bi06 Bi0G 96.8(3) . . ?
O014 Bi07 Bi04 44.0(2) . 7_656 ?
O014 Bi07 O01L 142.1(3) . . ?
O01A Bi07 Bi04 33.5(2) . 7_656 ?
O01A Bi07 O014 75.1(3) . . ?
O01A Bi07 O01L 68.1(3) . . ?
O01B Bi07 Bi04 96.8(3) . 7_656 ?
O01B Bi07 O014 85.4(4) . . ?
O01B Bi07 O01A 88.7(4) . . ?
O01B Bi07 O01L 85.5(4) . . ?
O01L Bi07 Bi04 101.1(2) . 7_656 ?
O00S Bi08 Bi01 44.2(3) . . ?
O00S Bi08 O0AA 86.2(3) . 7_656 ?
O00S Bi08 O00V 76.8(4) . . ?
O00S Bi08 O27 73.9(4) . . ?
O0AA Bi08 Bi01 98.4(2) 7_656 . ?
O0AA Bi08 O00V 88.2(3) 7_656 . ?
O0AA Bi08 O27 80.3(4) 7_656 . ?
O00V Bi08 Bi01 35.7(2) . . ?
O00V Bi08 O27 149.1(3) . . ?
O27 Bi08 Bi01 117.7(2) . . ?
O00U Bi09 Bi02 96.0(3) . 7_656 ?
O00U Bi09 O1AA 86.2(3) . 7_656 ?
O00U Bi09 O015 90.1(4) . 7_656 ?
O00U Bi09 O01C 88.5(3) . . ?
O00U Bi09 O19 90.5(4) . . ?
O1AA Bi09 Bi02 38.3(2) 7_656 7_656 ?
O1AA Bi09 O015 72.4(3) 7_656 7_656 ?
O1AA Bi09 O01C 135.3(3) 7_656 . ?
O1AA Bi09 O19 75.1(4) 7_656 . ?
O015 Bi09 Bi02 35.6(2) 7_656 7_656 ?
O015 Bi09 O01C 63.3(3) 7_656 . ?
O015 Bi09 O19 147.3(4) 7_656 . ?
O01C Bi09 Bi02 98.6(2) . 7_656 ?
O19 Bi09 Bi02 112.0(3) . 7_656 ?
O19 Bi09 O01C 149.3(3) . . ?
O00O Bi0A O00W 84.0(3) . . ?
O00O Bi0A O01B 75.3(3) . . ?
O00O Bi0A O02L 116.1(4) . . ?
O00O Bi0A O13 69.1(4) . . ?
O00O Bi0A O88 72.9(4) . . ?
O00O Bi0A O98 147.6(5) . . ?
O00W Bi0A O01B 83.6(4) . . ?
O00W Bi0A O02L 88.2(4) . . ?
O00W Bi0A O13 72.8(4) . . ?
O00W Bi0A O88 135.1(4) . . ?
O00W Bi0A O98 68.7(5) . . ?
O01B Bi0A O02L 165.2(3) . . ?
O01B Bi0A O13 138.8(3) . . ?
O01B Bi0A O88 124.5(4) . . ?
O01B Bi0A O98 84.3(5) . . ?
O02L Bi0A O88 69.5(4) . . ?
O13 Bi0A O02L 48.2(4) . . ?
O13 Bi0A O88 63.2(4) . . ?
O98 Bi0A O02L 81.2(4) . . ?
O98 Bi0A O13 116.0(5) . . ?
O98 Bi0A O88 139.2(5) . . ?
O0AA Bi0B Bi0I 100.1(2) . . ?
O0AA Bi0B O022 166.4(4) . . ?
O010 Bi0B Bi0I 40.7(3) . . ?
O010 Bi0B O0AA 90.0(3) . . ?
O010 Bi0B O022 91.9(4) . . ?
O011 Bi0B Bi0I 36.6(3) . . ?
O011 Bi0B O0AA 85.2(4) . . ?
O011 Bi0B O010 73.3(4) . . ?
O011 Bi0B O022 82.5(4) . . ?
O022 Bi0B Bi0I 73.1(3) . . ?
Bi0G Bi0C Bi0G 92.082(18) . 7_656 ?
Bi0G Bi0C Bi0J 61.740(16) . 7_656 ?
Bi0G Bi0C Bi0J 60.904(15) 7_656 . ?
Bi0G Bi0C Bi0J 61.276(16) . . ?
Bi0J Bi0C Bi0G 61.507(17) 7_656 7_656 ?
Bi0J Bi0C Bi0J 92.65(2) 7_656 . ?
O00N Bi0C Bi0G 99.3(2) . 7_656 ?
O00N Bi0C Bi0G 39.5(2) . . ?
O00N Bi0C Bi0J 98.9(2) . 7_656 ?
O00N Bi0C Bi0J 41.5(2) . . ?
O00N Bi0C O0AA 110.0(3) . . ?
O00N Bi0C O00Y 64.2(2) . . ?
O00N Bi0C O2AA 77.1(3) . 7_656 ?
O00P Bi0C Bi0G 101.0(2) . . ?
O00P Bi0C Bi0G 43.0(2) . 7_656 ?
O00P Bi0C Bi0J 101.6(2) . . ?
O00P Bi0C Bi0J 41.4(2) . 7_656 ?
O00P Bi0C O00N 131.0(3) . . ?
O00P Bi0C O0AA 109.6(3) . . ?
O00P Bi0C O00Y 66.9(2) . . ?
O00P Bi0C O2AA 80.4(3) . 7_656 ?
O Bi0C Bi0G 101.6(2) . . ?
O Bi0C Bi0G 42.5(2) . 7_656 ?
O Bi0C Bi0J 102.1(2) . 7_656 ?
O Bi0C Bi0J 42.2(2) . . ?
O Bi0C O00N 81.2(3) . . ?
O Bi0C O00P 82.2(3) . . ?
O Bi0C O0AA 75.2(3) . . ?
O Bi0C O00Y 67.1(2) . . ?
O Bi0C O2AA 131.5(3) . 7_656 ?
O0AA Bi0C Bi0G 148.23(19) . . ?
O0AA Bi0C Bi0G 104.5(2) . 7_656 ?
O0AA Bi0C Bi0J 103.3(2) . . ?
O0AA Bi0C Bi0J 150.00(19) . 7_656 ?
O00Y Bi0C Bi0G 46.308(12) . . ?
O00Y Bi0C Bi0G 45.774(12) . 7_656 ?
O00Y Bi0C Bi0J 46.791(15) . 7_656 ?
O00Y Bi0C Bi0J 45.855(14) . . ?
O00Y Bi0C O0AA 142.2(2) . . ?
O00Y Bi0C O2AA 64.4(2) . 7_656 ?
O2AA Bi0C Bi0G 39.75(19) 7_656 . ?
O2AA Bi0C Bi0G 99.5(2) 7_656 7_656 ?
O2AA Bi0C Bi0J 41.3(2) 7_656 7_656 ?
O2AA Bi0C Bi0J 98.49(19) 7_656 . ?
O2AA Bi0C O0AA 153.3(3) 7_656 . ?
O00W Bi0D Bi0I 40.5(2) . . ?
O00W Bi0D O011 72.9(3) . . ?
O00W Bi0D O01D 140.5(3) . . ?
O00W Bi0D O98 71.0(5) . . ?
O011 Bi0D Bi0I 39.3(3) . . ?
O011 Bi0D O01D 68.6(3) . . ?
O011 Bi0D O98 143.1(5) . . ?
O012 Bi0D Bi0I 101.9(2) . . ?
O012 Bi0D O00W 87.2(4) . . ?
O012 Bi0D O011 84.0(4) . . ?
O012 Bi0D O01D 80.0(3) . . ?
O012 Bi0D O98 86.4(5) . . ?
O01D Bi0D Bi0I 106.09(19) . . ?
O98 Bi0D Bi0I 109.4(4) . . ?
O98 Bi0D O01D 143.9(5) . . ?
O00X Bi0E Bi04 36.1(2) . . ?
O00X Bi0E O01G 139.6(4) . . ?
O010 Bi0E Bi04 99.8(2) . . ?
O010 Bi0E O00X 90.1(3) . . ?
O010 Bi0E O01G 80.6(3) . . ?
O016 Bi0E Bi04 39.8(2) . . ?
O016 Bi0E O00X 71.9(3) . . ?
O016 Bi0E O010 84.5(4) . . ?
O016 Bi0E O01G 68.1(3) . . ?
O01G Bi0E Bi04 106.8(2) . . ?
O00O Bi0F Bi01 37.3(2) . . ?
O00O Bi0F O00R 71.6(3) . . ?
O00O Bi0F O017 86.5(4) . . ?
O00O Bi0F O028 156.9(4) . . ?
O00O Bi0F O13 69.3(4) . . ?
O00R Bi0F Bi01 36.5(3) . . ?
O00R Bi0F O028 93.9(4) . . ?
O00R Bi0F O13 140.3(4) . . ?
O017 Bi0F Bi01 96.9(3) . . ?
O017 Bi0F O00R 89.1(4) . . ?
O017 Bi0F O028 75.1(4) . . ?
O017 Bi0F O13 82.4(4) . . ?
O028 Bi0F Bi01 130.4(3) . . ?
O028 Bi0F O13 120.6(4) . . ?
O13 Bi0F Bi01 106.1(3) . . ?
Bi0C Bi0G Bi06 101.054(18) . . ?
Bi0C Bi0G Bi06 171.02(2) 7_656 . ?
Bi0C Bi0G Bi0C 87.918(18) . 7_656 ?
Bi0C Bi0G Bi0J 59.214(15) . 7_656 ?
Bi0C Bi0G Bi0J 60.203(15) . . ?
Bi0C Bi0G Bi0J 59.959(16) 7_656 7_656 ?
Bi0C Bi0G Bi0J 58.897(15) 7_656 . ?
Bi0J Bi0G Bi06 125.534(19) . . ?
Bi0J Bi0G Bi06 125.11(2) 7_656 . ?
Bi0J Bi0G Bi0J 90.56(2) 7_656 . ?
O00N Bi0G Bi06 90.1(2) . . ?
O00N Bi0G Bi0C 41.6(2) . . ?
O00N Bi0G Bi0C 96.5(2) . 7_656 ?
O00N Bi0G Bi0J 40.3(2) . . ?
O00N Bi0G Bi0J 98.4(2) . 7_656 ?
O00N Bi0G O00P 78.8(3) . 7_656 ?
O00N Bi0G O 126.7(3) . 7_656 ?
O00N Bi0G O00U 121.8(3) . . ?
O00N Bi0G O00Y 64.0(2) . . ?
O00N Bi0G O017 72.4(3) . . ?
O00P Bi0G Bi06 137.81(18) 7_656 . ?
O00P Bi0G Bi0C 97.12(18) 7_656 . ?
O00P Bi0G Bi0C 38.98(19) 7_656 7_656 ?
O00P Bi0G Bi0J 96.89(18) 7_656 7_656 ?
O00P Bi0G Bi0J 40.35(19) 7_656 . ?
O00P Bi0G O00U 151.3(3) 7_656 . ?
O00P Bi0G O00Y 62.83(18) 7_656 . ?
O00P Bi0G O017 103.7(3) 7_656 . ?
O Bi0G Bi06 138.83(19) 7_656 . ?
O Bi0G Bi0C 97.54(19) 7_656 . ?
O Bi0G Bi0C 38.35(19) 7_656 7_656 ?
O Bi0G Bi0J 42.3(2) 7_656 7_656 ?
O Bi0G Bi0J 95.57(19) 7_656 . ?
O Bi0G O00P 74.5(3) 7_656 7_656 ?
O Bi0G O00U 102.2(3) 7_656 . ?
O Bi0G O00Y 62.84(19) 7_656 . ?
O Bi0G O017 158.6(3) 7_656 . ?
O00U Bi0G Bi06 36.64(19) . . ?
O00U Bi0G Bi0C 111.5(2) . . ?
O00U Bi0G Bi0C 139.62(19) . 7_656 ?
O00U Bi0G Bi0J 99.0(2) . 7_656 ?
O00U Bi0G Bi0J 161.39(19) . . ?
O00U Bi0G O00Y 141.7(2) . . ?
O00U Bi0G O017 68.8(3) . . ?
O00Y Bi0G Bi06 145.26(2) . . ?
O00Y Bi0G Bi0C 44.208(12) . . ?
O00Y Bi0G Bi0C 43.710(12) . 7_656 ?
O00Y Bi0G Bi0J 45.314(15) . 7_656 ?
O00Y Bi0G Bi0J 45.249(14) . . ?
O00Y Bi0G O017 136.0(2) . . ?
O2AA Bi0G Bi06 89.5(2) 7_656 . ?
O2AA Bi0G Bi0C 97.2(2) 7_656 7_656 ?
O2AA Bi0G Bi0C 44.7(2) 7_656 . ?
O2AA Bi0G Bi0J 38.8(2) 7_656 7_656 ?
O2AA Bi0G Bi0J 102.1(2) 7_656 . ?
O2AA Bi0G O00N 83.9(3) 7_656 . ?
O2AA Bi0G O00P 128.7(3) 7_656 7_656 ?
O2AA Bi0G O 78.5(3) 7_656 7_656 ?
O2AA Bi0G O00U 76.6(3) 7_656 . ?
O2AA Bi0G O00Y 66.2(2) 7_656 . ?
O2AA Bi0G O017 116.3(3) 7_656 . ?
O017 Bi0G Bi06 34.9(2) . . ?
O017 Bi0G Bi0C 142.5(2) . 7_656 ?
O017 Bi0G Bi0C 103.8(2) . . ?
O017 Bi0G Bi0J 155.1(2) . 7_656 ?
O017 Bi0G Bi0J 96.0(2) . . ?
O00S Bi0H Bi04 95.1(2) 7_656 . ?
O00S Bi0H O01L 86.6(3) 7_656 7_656 ?
O00S Bi0H O01Z 156.1(4) 7_656 . ?
O00X Bi0H Bi04 36.6(2) . . ?
O00X Bi0H O00S 89.7(4) . 7_656 ?
O00X Bi0H O01L 138.3(3) . 7_656 ?
O00X Bi0H O01Z 104.1(4) . . ?
O01A Bi0H Bi04 35.8(2) 7_656 . ?
O01A Bi0H O00S 87.6(3) 7_656 7_656 ?
O01A Bi0H O00X 71.2(3) 7_656 . ?
O01A Bi0H O01L 67.2(3) 7_656 7_656 ?
O01A Bi0H O01Z 78.8(4) 7_656 . ?
O01L Bi0H Bi04 102.5(2) 7_656 . ?
O01L Bi0H O01Z 70.0(4) 7_656 . ?
O01Z Bi0H Bi04 85.2(3) . . ?
Bi0D Bi0I Bi0B 67.714(15) . . ?
O00N Bi0I Bi0B 92.6(2) . . ?
O00N Bi0I Bi0D 95.2(2) . . ?
O00N Bi0I O00W 80.2(3) . . ?
O00N Bi0I O010 83.1(3) . . ?
O00N Bi0I O011 81.9(3) . . ?
O00N Bi0I O017 72.5(3) . . ?
O00N Bi0I O01R 148.0(3) . . ?
O00W Bi0I Bi0B 102.5(2) . . ?
O00W Bi0I Bi0D 37.4(2) . . ?
O00W Bi0I O010 133.3(3) . . ?
O00W Bi0I O017 107.2(3) . . ?
O00W Bi0I O01R 75.4(3) . . ?
O010 Bi0I Bi0B 35.3(2) . . ?
O010 Bi0I Bi0D 102.4(2) . . ?
O010 Bi0I O017 108.7(3) . . ?
O010 Bi0I O01R 98.8(3) . . ?
O011 Bi0I Bi0B 34.1(2) . . ?
O011 Bi0I Bi0D 37.7(2) . . ?
O011 Bi0I O00W 68.8(3) . . ?
O011 Bi0I O010 65.9(3) . . ?
O011 Bi0I O017 154.4(3) . . ?
O011 Bi0I O01R 70.2(3) . . ?
O017 Bi0I Bi0B 143.60(19) . . ?
O017 Bi0I Bi0D 144.55(19) . . ?
O01R Bi0I Bi0B 73.1(2) . . ?
O01R Bi0I Bi0D 53.0(2) . . ?
O01R Bi0I O017 134.6(3) . . ?
Bi0C Bi0J Bi0C 87.36(2) 7_656 . ?
Bi0C Bi0J Bi0G 59.044(16) 7_656 7_656 ?
Bi0C Bi0J Bi0G 58.522(17) . . ?
Bi0C Bi0J Bi0G 59.139(17) . 7_656 ?
Bi0C Bi0J Bi0G 59.595(17) 7_656 . ?
Bi0G Bi0J Bi0G 89.43(2) 7_656 . ?
O00N Bi0J Bi0C 94.8(2) . 7_656 ?
O00N Bi0J Bi0C 40.9(2) . . ?
O00N Bi0J Bi0G 97.1(2) . 7_656 ?
O00N Bi0J Bi0G 37.8(2) . . ?
O00N Bi0J O 76.5(3) . . ?
O00N Bi0J O00W 66.8(3) . . ?
O00N Bi0J O00Y 62.0(2) . . ?
O00N Bi0J O01B 115.2(3) . . ?
O00P Bi0J Bi0C 97.1(2) 7_656 . ?
O00P Bi0J Bi0C 39.14(19) 7_656 7_656 ?
O00P Bi0J Bi0G 42.1(2) 7_656 . ?
O00P Bi0J Bi0G 96.26(19) 7_656 7_656 ?
O00P Bi0J O00N 78.0(3) 7_656 . ?
O00P Bi0J O 125.8(3) 7_656 . ?
O00P Bi0J O00W 105.7(3) 7_656 . ?
O00P Bi0J O00Y 63.51(19) 7_656 . ?
O00P Bi0J O01B 73.0(3) 7_656 . ?
O Bi0J Bi0C 37.88(19) . . ?
O Bi0J Bi0C 97.13(19) . 7_656 ?
O Bi0J Bi0G 94.71(19) . . ?
O Bi0J Bi0G 42.0(2) . 7_656 ?
O Bi0J O00W 106.7(3) . . ?
O Bi0J O00Y 62.30(18) . . ?
O Bi0J O01B 160.8(3) . . ?
O00W Bi0J Bi0C 95.56(18) . . ?
O00W Bi0J Bi0C 144.57(19) . 7_656 ?
O00W Bi0J Bi0G 148.67(18) . 7_656 ?
O00W Bi0J Bi0G 92.09(19) . . ?
O00Y Bi0J Bi0C 43.251(14) . . ?
O00Y Bi0J Bi0C 44.105(14) . 7_656 ?
O00Y Bi0J Bi0G 44.749(14) . 7_656 ?
O00Y Bi0J Bi0G 44.685(15) . . ?
O00Y Bi0J O00W 128.78(19) . . ?
O2AA Bi0J Bi0C 95.0(2) . . ?
O2AA Bi0J Bi0C 44.8(2) . 7_656 ?
O2AA Bi0J Bi0G 37.4(2) . 7_656 ?
O2AA Bi0J Bi0G 100.9(2) . . ?
O2AA Bi0J O00N 126.7(3) . . ?
O2AA Bi0J O00P 81.6(3) . 7_656 ?
O2AA Bi0J O 76.9(3) . . ?
O2AA Bi0J O00W 166.3(3) . . ?
O2AA Bi0J O00Y 64.8(2) . . ?
O2AA Bi0J O01B 104.7(3) . . ?
O01B Bi0J Bi0C 156.0(2) . . ?
O01B Bi0J Bi0C 97.1(2) . 7_656 ?
O01B Bi0J Bi0G 103.7(2) . . ?
O01B Bi0J Bi0G 142.1(2) . 7_656 ?
O01B Bi0J O00W 67.4(3) . . ?
O01B Bi0J O00Y 136.1(2) . . ?
O01E Ti0K O018 83.0(4) . . ?
O01E Ti0K O01I 164.7(4) . . ?
O01E Ti0K O01Q 95.2(4) . . ?
O01I Ti0K O018 82.1(4) . . ?
O01Q Ti0K O018 89.9(4) . . ?
O01Q Ti0K O01I 88.1(4) . . ?
O01T Ti0K O018 96.7(4) . . ?
O01T Ti0K O01E 92.8(4) . . ?
O01T Ti0K O01I 85.7(4) . . ?
O01T Ti0K O01Q 170.2(4) . . ?
O01U Ti0K O018 174.4(4) . . ?
O01U Ti0K O01E 98.4(4) . . ?
O01U Ti0K O01I 96.8(4) . . ?
O01U Ti0K O01Q 84.6(4) . . ?
O01U Ti0K O01T 88.7(4) . . ?
O01F Ti0L O020 83.8(5) . . ?
O01O Ti0L O01F 87.8(4) . . ?
O01O Ti0L O020 79.6(4) . . ?
O01W Ti0L O01F 95.9(5) . . ?
O01W Ti0L O01O 163.2(5) . . ?
O01W Ti0L O020 84.5(4) . . ?
O01W Ti0L O021 91.4(5) . . ?
O01W Ti0L O026 99.4(5) . . ?
O021 Ti0L O01F 172.3(5) . . ?
O021 Ti0L O01O 86.0(4) . . ?
O021 Ti0L O020 99.6(5) . . ?
O021 Ti0L O026 91.6(5) . . ?
O026 Ti0L O01F 84.6(5) . . ?
O026 Ti0L O01O 97.3(4) . . ?
O026 Ti0L O020 168.1(5) . . ?
O01Y Ti0M O023 84.2(5) . . ?
O01Y Ti0M O086 84.2(5) . . ?
O023 Ti0M O086 83.3(5) . . ?
O02E Ti0M O01Y 98.8(5) . . ?
O02E Ti0M O023 86.2(4) . . ?
O02E Ti0M O02G 96.9(5) . . ?
O02E Ti0M O086 168.7(5) . . ?
O02G Ti0M O01Y 83.8(5) . . ?
O02G Ti0M O023 167.9(5) . . ?
O02G Ti0M O086 94.3(5) . . ?
O02H Ti0M O01Y 168.0(5) . . ?
O02H Ti0M O023 99.0(5) . . ?
O02H Ti0M O02E 92.9(5) . . ?
O02H Ti0M O02G 92.5(5) . . ?
O02H Ti0M O086 84.7(5) . . ?
Bi0C O00N Bi0J 97.6(3) . . ?
Bi0G O00N Bi0C 98.9(3) . . ?
Bi0G O00N Bi0J 101.9(3) . . ?
Bi0I O00N Bi0C 118.1(4) . . ?
Bi0I O00N Bi0G 122.0(4) . . ?
Bi0I O00N Bi0J 114.2(4) . . ?
Bi0A O00O Bi01 113.2(4) . . ?
Bi0F O00O Bi01 109.8(4) . . ?
Bi0F O00O Bi0A 125.8(4) . . ?
Bi01 O00P Bi0C 122.2(4) 7_656 . ?
Bi01 O00P Bi0G 116.4(3) 7_656 7_656 ?
Bi01 O00P Bi0J 118.5(4) 7_656 7_656 ?
Bi0C O00P Bi0G 98.0(3) . 7_656 ?
Bi0C O00P Bi0J 99.5(3) . 7_656 ?
Bi0J O00P Bi0G 97.6(3) 7_656 7_656 ?
Bi02 O Bi0C 120.3(4) . . ?
Bi02 O Bi0G 118.8(4) . 7_656 ?
Bi02 O Bi0J 118.3(4) . . ?
Bi0C O Bi0G 99.1(3) . 7_656 ?
Bi0C O Bi0J 99.9(3) . . ?
Bi0G O Bi0J 95.7(3) 7_656 . ?
Bi05 O00R Bi01 108.2(4) . . ?
Bi0F O00R Bi01 109.6(4) . . ?
Bi0F O00R Bi05 138.7(5) . . ?
Bi08 O00S Bi01 101.4(4) . . ?
Bi08 O00S Bi0H 120.5(4) . 7_656 ?
Bi0H O00S Bi01 124.7(4) 7_656 . ?
Bi08 O0AA Bi02 115.4(4) 7_656 . ?
Bi08 O0AA Bi0B 121.7(4) 7_656 . ?
Bi08 O0AA Bi0C 106.6(3) 7_656 . ?
Bi0B O0AA Bi02 109.1(3) . . ?
Bi0B O0AA Bi0C 108.0(3) . . ?
Bi0C O0AA Bi02 91.3(3) . . ?
Bi06 O00U Bi0G 99.8(3) . . ?
Bi09 O00U Bi06 126.3(4) . . ?
Bi09 O00U Bi0G 114.7(4) . . ?
Bi05 O00V Bi01 108.7(4) . . ?
Bi05 O00V Bi08 134.1(4) . . ?
Bi08 O00V Bi01 111.5(4) . . ?
Bi0A O00W Bi0I 122.1(4) . . ?
Bi0A O00W Bi0J 101.2(3) . . ?
Bi0D O00W Bi0A 123.8(4) . . ?
Bi0D O00W Bi0I 102.2(3) . . ?
Bi0D O00W Bi0J 104.9(4) . . ?
Bi0I O00W Bi0J 98.3(3) . . ?
Bi0E O00X Bi04 110.3(4) . . ?
Bi0E O00X Bi0H 137.8(5) . . ?
Bi0H O00X Bi04 109.1(4) . . ?
Bi0C O00Y Bi0C 180.0 . 7_656 ?
Bi0C O00Y Bi0G 89.484(16) 7_656 7_656 ?
Bi0C O00Y Bi0G 90.514(16) . 7_656 ?
Bi0C O00Y Bi0G 89.485(16) . . ?
Bi0C O00Y Bi0G 90.518(16) 7_656 . ?
Bi0C O00Y Bi0J 89.104(18) 7_656 . ?
Bi0C O00Y Bi0J 89.103(18) . 7_656 ?
Bi0C O00Y Bi0J 90.895(18) . . ?
Bi0C O00Y Bi0J 90.899(18) 7_656 7_656 ?
Bi0G O00Y Bi0G 180.0 . 7_656 ?
Bi0G O00Y Bi0J 90.065(18) . . ?
Bi0G O00Y Bi0J 89.937(18) 7_656 . ?
Bi0G O00Y Bi0J 89.936(18) . 7_656 ?
Bi0G O00Y Bi0J 90.062(18) 7_656 7_656 ?
Bi0J O00Y Bi0J 180.00(2) 7_656 . ?
Bi04 O2AA Bi0C 117.6(4) 7_656 7_656 ?
Bi04 O2AA Bi0G 118.2(4) 7_656 7_656 ?
Bi04 O2AA Bi0J 122.2(4) 7_656 . ?
Bi0G O2AA Bi0C 95.5(3) 7_656 7_656 ?
Bi0G O2AA Bi0J 103.8(3) 7_656 . ?
Bi0J O2AA Bi0C 94.0(3) . 7_656 ?
Bi0B O010 Bi0I 104.1(4) . . ?
Bi0E O010 Bi0B 131.4(5) . . ?
Bi0E O010 Bi0I 117.1(4) . . ?
Bi0B O011 Bi0D 131.7(4) . . ?
Bi0B O011 Bi0I 109.3(4) . . ?
Bi0D O011 Bi0I 103.0(4) . . ?
Bi03 O012 Bi02 101.1(3) . . ?
Bi0D O012 Bi02 119.5(4) . . ?
Bi0D O012 Bi03 127.1(4) . . ?
Bi05 O1AA Bi02 124.0(4) 7_656 . ?
Bi09 O1AA Bi02 106.0(3) 7_656 . ?
Bi09 O1AA Bi05 120.5(4) 7_656 7_656 ?
Bi03 O014 Bi04 125.2(4) . 7_656 ?
Bi03 O014 Bi07 123.9(4) . . ?
Bi07 O014 Bi04 100.5(3) . 7_656 ?
Bi03 O015 Bi02 113.7(4) . . ?
Bi03 O015 Bi09 135.5(5) . 7_656 ?
Bi09 O015 Bi02 109.3(4) 7_656 . ?
Bi06 O016 Bi04 115.1(4) . . ?
Bi0E O016 Bi04 106.0(4) . . ?
Bi0E O016 Bi06 121.9(4) . . ?
Bi06 O017 Bi0G 100.6(3) . . ?
Bi06 O017 Bi0I 112.4(4) . . ?
Bi0F O017 Bi06 123.1(4) . . ?
Bi0F O017 Bi0G 113.7(4) . . ?
Bi0F O017 Bi0I 109.9(4) . . ?
Bi0G O017 Bi0I 92.6(3) . . ?
C44 O018 Ti0K 133.7(8) . . ?
Bi07 O01A Bi04 114.9(4) . 7_656 ?
Bi0H O01A Bi04 110.9(4) 7_656 7_656 ?
Bi0H O01A Bi07 131.4(4) 7_656 . ?
Bi07 O01B Bi01 124.4(5) . . ?
Bi07 O01B Bi0A 123.4(4) . . ?
Bi07 O01B Bi0J 109.2(4) . . ?
Bi0A O01B Bi01 96.1(3) . . ?
Bi0A O01B Bi0J 104.9(4) . . ?
Bi0J O01B Bi01 93.8(3) . . ?
Bi03 O01C Bi09 96.0(3) 7_656 . ?
C54 O01C Bi03 140.4(9) . 7_656 ?
C54 O01C Bi09 121.8(9) . . ?
C44 O01D Bi0D 112.5(9) . . ?
C02Y O01E Ti0K 133.5(9) . . ?
C6AA O01F Ti0L 135.6(9) . . ?
Bi06 O01G Bi0E 87.7(3) . . ?
C94 O01G Bi06 104.4(10) . . ?
C94 O01G Bi0E 126.4(10) . . ?
C37 O01I Ti0K 130.1(9) . . ?
Bi07 O01L Bi0H 92.2(3) . 7_656 ?
C02M O01L Bi07 129.1(9) . . ?
C02M O01L Bi0H 138.0(9) . 7_656 ?
C02Z O01O Ti0L 130.5(10) . . ?
C03Z O01Q Ti0K 136.4(9) . . ?
C70 O01R Bi0I 129.7(10) . . ?
C02T O01T Ti0K 125.2(8) . . ?
C035 O01U Ti0K 135.4(9) . . ?
C030 O01W Ti0L 134.7(10) . . ?
C02Z O01X Bi05 131.6(11) . . ?
C54 O01Y Ti0M 135.1(10) . . ?
C03I O01Z Bi0H 133.2(12) . . ?
C02M O020 Ti0L 133.0(9) . . ?
C03A O021 Ti0L 128.5(11) . . ?
C70 O022 Bi0B 126.6(10) . . ?
C03I O023 Ti0M 133.1(10) . . ?
C95 O026 Ti0L 134.5(10) . . ?
Bi0F O028 Bi06 87.5(4) . . ?
C02F O028 Bi06 118.4(10) . . ?
C02F O028 Bi0F 118.8(10) . . ?
C03P O02E Ti0M 131.1(9) . . ?
O028 C02F C4CA 112.2(12) . . ?
O028 C02F O19 127.7(16) . . ?
O19 C02F C4CA 120.1(13) . . ?
C9BA O02G Ti0M 133.9(11) . . ?
C86 O02H Ti0M 133.3(12) . . ?
C03G N02I C73 121.3(13) . . ?
C03G N02I C93 119.7(14) . . ?
C73 N02I C93 119.0(13) . . ?
C69 O02L Bi0A 93.5(10) . . ?
O01L C02M O020 119.0(12) . . ?
O01L C02M C43 122.6(12) . . ?
O020 C02M C43 118.4(12) . . ?
C46 C02T O01T 121.3(13) . . ?
C46 C02T C66 121.6(15) . . ?
C66 C02T O01T 116.8(12) . . ?
O01K C02U N40 125.5(18) . . ?
O01M C02V N9CA 126.8(14) . . ?
O01E C02Y C57 120.6(13) . . ?
O01E C02Y C79 122.8(12) . . ?
C57 C02Y C79 116.4(13) . . ?
O01O C02Z C050 122.3(13) . . ?
O01X C02Z O01O 118.9(16) . . ?
O01X C02Z C050 118.5(13) . . ?
O01W C030 C43 121.8(12) . . ?
O01W C030 C74 120.0(14) . . ?
C74 C030 C43 118.1(14) . . ?
C55 C031 C9AA 119.7(16) . . ?
C55 C031 C6DA 121.5(16) . . ?
C9AA C031 C6DA 118.7(15) . . ?
O01U C035 C04B 118.7(13) . . ?
O01U C035 C04D 123.4(12) . . ?
C04D C035 C04B 117.8(14) . . ?
C2BA C038 C4CA 120.0 . . ?
O71 C038 C2BA 119.0(13) . . ?
O71 C038 C4CA 121.0(13) . . ?
C1BA C2BA C038 120.0 . . ?
C92 C1BA C2BA 120.0 . . ?
C1BA C92 C3BA 120.0 . . ?
C4CA C3BA C92 120.0 . . ?
C038 C4CA C02F 123.8(10) . . ?
C3BA C4CA C02F 116.2(10) . . ?
C3BA C4CA C038 120.0 . . ?
O021 C03A C04T 119.3(14) . . ?
O021 C03A C050 121.7(13) . . ?
C04T C03A C050 118.0(14) . . ?
O01H C03G N02I 127.3(15) . . ?
C85 C03H C95 120.1(14) . . ?
C85 C03H C6AA 119.7(15) . . ?
C95 C03H C6AA 120.2(14) . . ?
O01Z C03I O023 120.6(14) . . ?
O01Z C03I C057 122.3(15) . . ?
O023 C03I C057 116.9(13) . . ?
O025 C03K O086 123(3) . . ?
O025 C03K C7BA 120(3) . . ?
O086 C03K C7BA 117(2) . . ?
O02E C03P C04U 117.9(13) . . ?
O02E C03P C057 122.9(12) . . ?
C057 C03P C04U 119.3(14) . . ?
O02A C03S O98 123(2) . . ?
O02A C03S C42 124(2) . . ?
O98 C03S C42 114(2) . . ?
O01Q C03Z C04D 116.6(13) . . ?
O029 C03Z O01Q 123.2(14) . . ?
O029 C03Z C04D 120.2(13) . . ?
C99 C042 C050 119.5(14) . . ?
C04H C04B C035 122.4(16) . . ?
C035 C04D C03Z 121.9(12) . . ?
C035 C04D C04S 121.1(14) . . ?
C04S C04D C03Z 117.0(13) . . ?
C04P C04H C04B 119.6(14) . . ?
C04H C04P C04S 120.0(14) . . ?
C04P C04S C04D 119.0(15) . . ?
C06K C04T C03A 120.6(15) . . ?
C06G C04U C03P 120.4(15) . . ?
C03A C050 C02Z 120.3(12) . . ?
C042 C050 C02Z 120.6(12) . . ?
C042 C050 C03A 119.1(13) . . ?
C03P C057 C03I 123.9(14) . . ?
C03P C057 C05K 118.6(14) . . ?
C05K C057 C03I 117.5(14) . . ?
C065 C05K C057 121.3(17) . . ?
C06G C065 C05K 120.3(18) . . ?
C065 C06G C04U 120.1(16) . . ?
C04T C06K C99 121.8(16) . . ?
C03K O086 Ti0M 134.8(16) . . ?
Bi0A O13 Bi0F 86.6(3) . . ?
C69 O13 Bi0A 95.2(12) . . ?
C69 O13 Bi0F 138.0(10) . . ?
Bi09 O19 Bi05 87.2(3) . . ?
C02F O19 Bi05 129.1(10) . . ?
C02F O19 Bi09 130.7(10) . . ?
O019 C37 O01I 119.6(13) . . ?
O019 C37 C46 120.0(14) . . ?
O01I C37 C46 120.3(13) . . ?
C02U N40 C2AA 119.5(16) . . ?
C02U N40 C3AA 119.6(15) . . ?
C3AA N40 C2AA 120.9(15) . . ?
C030 C43 C02M 122.6(13) . . ?
C72 C43 C02M 119.5(12) . . ?
C72 C43 C030 117.8(13) . . ?
O018 C44 O01D 122.2(13) . . ?
O018 C44 C79 120.3(11) . . ?
O01D C44 C79 117.5(14) . . ?
C02T C46 C37 123.0(15) . . ?
C02T C46 C75 118.0(14) . . ?
C75 C46 C37 118.8(16) . . ?
C65 N48 C100 119.9(19) . . ?
C65 N48 C4BA 119.4(17) . . ?
C100 N48 C4BA 120.7(17) . . ?
C60 C49 C8BA 120.0(17) . . ?
C69 C52 C78 120.2(16) . . ?
C8DA C52 C69 121.8(15) . . ?
C8DA C52 C78 118.0(17) . . ?
O01C C54 O01Y 121.1(14) . . ?
O01C C54 C8BA 119.6(14) . . ?
O01Y C54 C8BA 119.2(13) . . ?
C77 C57 C02Y 121.9(14) . . ?
C85 C59 C76 117.6(18) . . ?
C49 C60 C80 119.6(17) . . ?
C90 C61 C68 120(2) . . ?
C76 C62 C95 121.9(18) . . ?
O01J C65 N48 121.4(19) . . ?
C02T C66 C0AA 118.5(16) . . ?
C70 C68 C61 117.7(17) . . ?
C2EA C68 C61 117.9(17) . . ?
C2EA C68 C70 124.4(18) . . ?
O02L C69 C52 118.0(14) . . ?
O13 C69 O02L 119.6(17) . . ?
O13 C69 C52 122.3(18) . . ?
O01R C70 C68 119.7(16) . . ?
O022 C70 O01R 120.0(15) . . ?
O022 C70 C68 120.2(17) . . ?
C5AA C72 C43 122.9(15) . . ?
C4AA C74 C030 122.3(16) . . ?
C82 C75 C46 120.9(17) . . ?
C62 C76 C59 118.7(15) . . ?
C57 C77 C1AA 120.9(13) . . ?
C7AA C78 C52 124(2) . . ?
C88 C80 C60 119.2(16) . . ?
C03H C85 C59 123.7(18) . . ?
C80 C88 C9BA 120.9(19) . . ?
C87 C90 C61 121(3) . . ?
O01G C94 O02P 123.0(15) . . ?
O01G C94 C58 118.0(15) . . ?
O02P C94 C58 119.0(15) . . ?
O026 C95 C03H 125.0(14) . . ?
O026 C95 C62 117.3(16) . . ?
C62 C95 C03H 117.7(17) . . ?
C58 C97 C4DA 120.0 . . ?
C97 C58 C94 117.2(12) . . ?
C108 C58 C94 122.8(12) . . ?
C108 C58 C97 120.0 . . ?
C58 C108 C96 120.0 . . ?
O8AA C108 C58 117.5(13) . . ?
O8AA C108 C96 122.4(13) . . ?
C8CA C96 C108 120.0 . . ?
C4DA C8CA C96 120.0 . . ?
C8CA C4DA C97 120.0 . . ?
C06K C99 C042 120.4(16) . . ?
C5BA C1AA C77 117.3(14) . . ?
C031 C55 O45 122.0(17) . . ?
C031 C55 C6BA 119(2) . . ?
O45 C55 C6BA 119(2) . . ?
C0BA C56 C9AA 119(2) . . ?
C56 C9AA C031 119.3(19) . . ?
C74 C4AA C5AA 122.1(18) . . ?
C6BA C0BA C56 123.5(19) . . ?
C75 C82 C0AA 118.9(18) . . ?
C82 C0AA C66 122.0(17) . . ?
C6AA O88 Bi0A 124.6(11) . . ?
O01F C6AA C03H 119.6(14) . . ?
O88 C6AA O01F 121.6(14) . . ?
O88 C6AA C03H 118.7(16) . . ?
C72 C5AA C4AA 116.2(18) . . ?
C78 C7AA C3DA 116(2) . . ?
C02Y C79 C44 119.0(13) . . ?
C5BA C79 C02Y 121.0(13) . . ?
C5BA C79 C44 119.8(12) . . ?
C1AA C5BA C79 122.2(14) . . ?
Bi0D O98 Bi0A 93.0(6) . . ?
C03S O98 Bi0A 131.0(15) . . ?
C03S O98 Bi0D 134.9(16) . . ?
C5CA C42 C03S 115.0(16) . . ?
C5CA C42 C6CA 120.0 . . ?
C6CA C42 C03S 124.9(17) . . ?
C42 C5CA C1EA 120.0 . . ?
C240 C1EA C5CA 120.0 . . ?
C7DA C240 C1EA 120.0 . . ?
C240 C7DA C6CA 120.0 . . ?
C7DA C6CA C42 120.0 . . ?
O2DA C6CA C42 113.4(15) . . ?
O2DA C6CA C7DA 126.5(15) . . ?
C87 C0CA C2EA 118(2) . . ?
C90 C87 C0CA 124(2) . . ?
O02G C9BA C88 115.8(17) . . ?
O02G C9BA C8BA 123.7(14) . . ?
C8BA C9BA C88 120.4(16) . . ?
C54 C8BA C49 118.4(14) . . ?
C9BA C8BA C49 119.6(14) . . ?
C9BA C8BA C54 122.0(14) . . ?
C152 C7BA C03K 114.1(17) . . ?
C152 C7BA C86 120.0 . . ?
C86 C7BA C03K 124.8(18) . . ?
C7CA C152 C7BA 120.0 . . ?
C152 C7CA C113 120.0 . . ?
C5DA C113 C7CA 120.0 . . ?
C113 C5DA C86 120.0 . . ?
O02H C86 C7BA 125.0(14) . . ?
O02H C86 C5DA 113.6(14) . . ?
C5DA C86 C7BA 120.0 . . ?
C0BA C6BA C55 119(2) . . ?
C02V N9CA C1DA 117.0(14) . . ?
C02V N9CA C0DA 120.9(17) . . ?
C0DA N9CA C1DA 122.0(18) . . ?
C6DA O27 Bi08 144.1(10) . . ?
C9CA C3DA C7AA 122(2) . . ?
O27 C6DA C031 117.2(16) . . ?
O27 C6DA O87 126.6(17) . . ?
O87 C6DA C031 116.1(14) . . ?
C9DA N51 C0EA 135(4) . . ?
C9DA N51 C98 115(4) . . ?
C0EA N51 C98 109(3) . . ?
N51 C9DA O01P 134(5) . . ?
C3DA C9CA C8DA 119.8(17) . . ?
O02O C8DA C52 123.8(16) . . ?
O02O C8DA C9CA 115.7(16) . . ?
C9CA C8DA C52 120.6(17) . . ?
O034 C2EA C68 120.1(17) . . ?
O034 C2EA C0CA 120.0(19) . . ?
C68 C2EA C0CA 120(2) . . ?

_smtbx_masks_special_details     ?
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 -0.980 -0.808 0.643 11569.4 1437.5 ?
2 0.219 0.083 0.781 9.4 0.0 ?
3 0.219 0.917 0.281 9.4 0.0 ?
4 0.281 0.417 0.219 9.4 0.0 ?
5 0.281 0.583 0.719 9.4 0.0 ?
6 0.719 0.417 0.281 9.4 0.0 ?
7 0.719 0.583 0.781 9.4 0.0 ?
8 0.781 0.083 0.719 9.4 0.0 ?
9 0.781 0.917 0.219 9.4 0.0 ?

