#------------------------------------------------------------------------------
#$Date: 2022-02-02 01:11:01 +0200 (Wed, 02 Feb 2022) $
#$Revision: 272400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566240
loop_
_publ_author_name
'Zhang, Lei'
'Ding, Qing-Rong'
'Yu, Yinghua'
'Cao, Changsheng'
'Zhang, Jian'
_publ_section_title
;
 Stepwise Assembly and Reversible Structure Transformation of Ligated
 Titanium Coated Bismuth-Oxo Cores: Shell Morphology Engineering for
 Enhanced Chemical Fixation of CO2
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06847D
_journal_year                    2022
_chemical_formula_moiety
'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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                107.5720(10)
_cell_angle_beta                 91.1110(10)
_cell_angle_gamma                114.4930(10)
_cell_formula_units_Z            2
_cell_length_a                   23.6421(2)
_cell_length_b                   23.8375(2)
_cell_length_c                   38.8128(3)
_cell_measurement_reflns_used    113320
_cell_measurement_temperature    100.4(7)
_cell_measurement_theta_max      52.8200
_cell_measurement_theta_min      2.0410
_cell_volume                     18711.2(3)
_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)'
_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_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_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_source                   'micro-focus metaljet'
_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_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_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
_refine_diff_density_max         5.949
_refine_diff_density_min         -8.027
_refine_diff_density_rms         0.274
_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_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0493
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                51819
_reflns_number_total             64356
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06847d2.cif
_cod_data_source_block           PTC-280
_cod_database_code               1566240
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         CHONTiBi
_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.
;
_diffrn_oxdiff_digest_frames
;
01e6c4316ca86d254103f878df7ba5346a02308c499
;
_diffrn_oxdiff_digest_hkl
;
0129f0a7ccd8fa59496c4d2ef714d21cf84321
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     49.54
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 . .
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'
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 . ?
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_
_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 ?
