#------------------------------------------------------------------------------
#$Date: 2022-02-02 01:11:01 +0200 (Wed, 02 Feb 2022) $
#$Revision: 272400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566244.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_1566244
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         'C300 H290 Bi38 N2 O184 Ti20, 2(C3 H7 N O)'
_chemical_formula_sum            'C306 H304 Bi38 N4 O186 Ti20'
_chemical_formula_weight         15912.75
_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             2021-08-20
_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                117.688(2)
_cell_angle_beta                 115.545(2)
_cell_angle_gamma                92.2502(17)
_cell_formula_units_Z            1
_cell_length_a                   23.1533(5)
_cell_length_b                   23.5480(5)
_cell_length_c                   23.6018(5)
_cell_measurement_reflns_used    47313
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      60.5460
_cell_measurement_theta_min      2.2140
_cell_volume                     9807.3(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  63.00   0.50    0.36    --   72.34 -57.00  90.00  108
  2  ω      0.00  95.00   0.50    0.36    --   72.34 -77.00  90.00  190
  3  ω      6.00  66.00   0.50    0.36    --   72.34 -57.00   0.00  120
  4  ω     -2.00  24.00   0.50    0.36    --   72.34 -19.00 120.00   52
  5  ω     89.00 132.00   0.50    0.36    --   72.34  98.00  31.00   86
  6  ω      4.00  39.00   0.50    0.36    --   72.34 -38.00 -60.00   70
  7  ω     -1.00  26.00   0.50    0.36    --   72.34 -19.00 -30.00   54
  8  ω     37.00  83.00   0.50    0.36    --   72.34 -98.00 -75.00   92
  9  ω     77.00 111.00   0.50    0.36    --   72.34-125.00-150.00   68
 10  ω     21.00  46.00   0.50    0.36    --   72.34-125.00-150.00   50
 11  ω     62.00 109.00   0.50    0.36    --   72.34-125.00 -60.00   94
 12  ω     55.00 102.00   0.50    0.36    --   72.34-125.00  90.00   94
 13  ω   -140.00 -89.00   0.50    0.36    --  -75.15 -98.00 -75.00  102
 14  ω   -146.00-120.00   0.50    0.36    --  -75.15-125.00-150.00   52
 15  ω   -110.00 -82.00   0.50    0.36    --  -75.15-125.00-150.00   56
 16  ω    -76.00  14.00   0.50    0.09    --   -1.41 -19.00 -30.00  180
 17  ω    -30.00  14.00   0.50    0.09    --   -1.41 -77.00 -90.00   88
 18  ω    -73.00 -35.00   0.50    0.09    --   -1.41 -77.00 -90.00   76
 19  ω    -56.00  -7.00   0.50    0.36    --  -75.15  57.00-150.00   98
 20  ω    -65.00  -3.00   0.50    0.36    --  -75.15  57.00-120.00  124
 21  ω    -65.00  -8.00   0.50    0.36    --  -75.15  57.00   0.00  114
 22  ω    -40.00  -7.00   0.50    0.36    --  -75.15  38.00 -30.00   66
 23  ω    -41.00  -3.00   0.50    0.36    --  -75.15  38.00 -60.00   76
 24  ω    -33.00  -4.00   0.50    0.36    --  -75.15  38.00-180.00   58
 25  ω    -41.00  -5.00   0.50    0.36    --  -75.15  38.00  60.00   72
 26  ω    -30.00  -4.00   0.50    0.36    --  -75.15  38.00 150.00   52
 27  ω    -15.00  15.00   0.50    0.09    --   -1.41  38.00 150.00   60
 28  ω     25.00  72.00   0.50    0.09    --   -1.41  38.00 150.00   94
 29  ω    -26.00  -1.00   0.50    0.36    --  -75.15  19.00   0.00   50
 30  ω    -26.00  -1.00   0.50    0.36    --  -75.15  19.00  30.00   50
 31  ω    -26.00  -1.00   0.50    0.36    --  -75.15  19.00 -30.00   50
 32  ω    -25.00   0.00   0.50    0.36    --  -75.15  19.00 -60.00   50
 33  ω    -30.00  -2.00   0.50    0.36    --  -75.15  38.00-120.00   56
 34  ω    -35.00 -10.00   0.50    0.09    --   -1.41  98.00  31.00   50
 35  ω    -98.00 -59.00   0.50    0.36    --  -75.15 125.00 150.00   78
 36  ω   -104.00 -46.00   0.50    0.36    --  -75.15  98.00  31.00  116
;
_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      0.0590035000
_diffrn_orient_matrix_UB_12      0.0117115000
_diffrn_orient_matrix_UB_13      0.0037609000
_diffrn_orient_matrix_UB_21      -0.0234654000
_diffrn_orient_matrix_UB_22      -0.0581154000
_diffrn_orient_matrix_UB_23      -0.0649467000
_diffrn_orient_matrix_UB_31      -0.0219559000
_diffrn_orient_matrix_UB_32      0.0319317000
_diffrn_orient_matrix_UB_33      -0.0359454000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            120835
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        52.928
_diffrn_reflns_theta_max         52.928
_diffrn_reflns_theta_min         2.377
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    25.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.694
_exptl_crystal_description       block
_exptl_crystal_F_000             7250
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.540
_refine_diff_density_min         -3.341
_refine_diff_density_rms         0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2394
_refine_ls_number_reflns         34316
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0950P)²+327.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25053
_reflns_number_total             34316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06847d2.cif
_cod_data_source_block           PTC-286
_cod_original_cell_volume        9807.4(4)
_cod_database_code               1566244
_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.
;
_shelx_estimated_absorpt_t_max   0.363
_shelx_estimated_absorpt_t_min   0.185
_diffrn_oxdiff_digest_frames
;
016bb29ea69d8b2092a40d2c8a0b84c0360294644e7
;
_diffrn_oxdiff_digest_hkl
;
01881f8026e49333cfb3b4caccdb44486cb08b
;
_reflns_odcompleteness_completeness 98.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O069-C120
 1.5 with sigma of 0.02
 C48-C106
 1.5 with sigma of 0.02
 N05M-C66 = N05M-C20
 1.5 with sigma of 0.02
 O02C-C044
 1.4 with sigma of 0.02
 C04K-C047
 1.5 with sigma of 0.02
 C69-C29
 1.5 with sigma of 0.02
 O039-C36
 1.45 with sigma of 0.02
 C05K-C04H
 1.5 with sigma of 0.02
 O02J-C04H
 1.3 with sigma of 0.02
 O050-C75
 1.5 with sigma of 0.02
 O04Q-C04A
 1.3 with sigma of 0.02
 O02G-C04A
 1.3 with sigma of 0.02
 Ti00-O069 = Ti00-O050
 1.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C04H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04Y) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C69) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04A) \\sim Ueq, Uanis(C05H) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O069) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C90) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C03F) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C52) = Uanis(C41) = Uanis(C42) = Uanis(C28) = Uanis(C45) = Uanis(C79) =
Uanis(C178)
Uanis(O039) = Uanis(C36)
Uanis(C162) = Uanis(C48) = Uanis(C106)
Uanis(C17) = Uanis(C29) = Uanis(C69)
4.a Secondary CH2 refined with riding coordinates:
 C037(H03A,H03B), C03A(H03C,H03D), C03F(H03H,H03I), C03I(H03J,H03K), C048(H04D,
 H04E), C04C(H04G,H04H), C04E(H04J,H04K), C04F(H04L,H04M), C04K(H04O,H04P),
 C04O(H04Q,H04R), C04U(H04S,H04T), C04W(H04U,H04V), C054(H05A,H05B), C05A(H05C,
 H05D), C05C(H05E,H05F), C05E(H05H,H05I), C05H(H05K,H05L), C05R(H05Q,H05R),
 C4(H4A,H4B), C23(H23A,H23B), C29(H29A,H29B), C31(H31A,H31B), C48(H48A,H48B),
 C27(H27A,H27B)
4.b Aromatic/amide H refined with riding coordinates:
 C03B(H03E), C03C(H03F), C03E(H03G), C03K(H03L), C03L(H03M), C03Q(H03Q),
 C03T(H03T), C03V(H03V), C03W(H03W), C03X(H03X), C040(H040), C041(H041),
 C043(H043), C044(H044), C046(H046), C04B(H04F), C04D(H04I), C04J(H04N),
 C04X(H04X), C052(H052), C058(H058), C059(H059), C05D(H05G), C05G(H05J),
 C05J(H05M), C05L(H05N), C05N(H05O), C05O(H05P), C05T(H05T), C05U(H05U),
 C05Z(H05Z), C060(H060), C061(H061), C062(H062), C063(H063), C066(H066),
 C06E(H06E), C06H(H06H), C9(H9), C19(H19), C54(H54), C90(H90), C70(H70),
 C06I(H06I), C61(H61), C06F(H06F), C06B(H06D), C64(H64), C65(H65), C72(H72),
 C065(H065), C04T(H04W), C68(H68), C84(H84), C178(H178), C79(H79), C45(H45),
 C28(H28), C0AA(H0AA), C50(H50), C51(H51), C2AA(H2AA)
4.c Fitted hexagon refined as free rotating group:
 C44(C58,C54,C90,C70,C06I), C61(C05P,C06C,C06F,C06B,C64), C72(C065,C05I,C042,
 C04T,C68), C178(C79,C45,C28,C42,C41)
4.d Idealised Me refined as rotating group:
 C03P(H03N,H03O,H03P), C047(H04A,H04B,H04C), C06A(H06A,H06B,H06C), C8(H8A,H8B,
 H8C), C69(H69A,H69B,H69C), C106(H10A,H10B,H10C), C36(H36A,H36B,H36C), C46(H46A,
 H46B,H46C), C1AA(H1AA,H1AB,H1AC), C43(H43A,H43B,H43C), C39(H39A,H39B,H39C),
 C57(H57A,H57B,H57C), C20(H20A,H20B,H20C), C66(H66A,H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.084
_oxdiff_exptl_absorpt_empirical_full_min 0.550
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 0.72864(3) 0.59695(3) 0.66955(4) 0.03714(16) Uani 1 1 d . . . . .
Bi02 Bi 0.42945(3) 0.54684(4) 0.31158(4) 0.03760(16) Uani 1 1 d . . . . .
Bi03 Bi 0.43993(3) 0.41098(3) 0.35178(3) 0.03511(15) Uani 1 1 d . . . . .
Bi04 Bi 0.75060(3) 0.47093(3) 0.70996(3) 0.03730(16) Uani 1 1 d . . . . .
Bi05 Bi 0.44571(3) 0.26583(3) 0.38985(4) 0.03942(16) Uani 1 1 d . . . . .
Bi06 Bi 0.58887(3) 0.42762(3) 0.52516(4) 0.03721(16) Uani 1 1 d . . . . .
Bi07 Bi 0.29906(3) 0.22819(3) 0.22416(4) 0.03924(16) Uani 1 1 d . . . . .
Bi08 Bi 0.56418(3) 0.69953(4) 0.42288(4) 0.03873(16) Uani 1 1 d . . . . .
Bi09 Bi 0.61772(3) 0.30841(3) 0.59465(4) 0.03922(16) Uani 1 1 d . . . . .
Bi0A Bi 0.74827(3) 0.58404(4) 0.50032(4) 0.03998(16) Uani 1 1 d . . . . .
Bi0B Bi 0.59275(3) 0.53188(4) 0.30721(4) 0.04014(17) Uani 1 1 d . . . . .
Bi0C Bi 0.62453(3) 0.27619(4) 0.43353(4) 0.03984(17) Uani 1 1 d . . . . .
Bi0D Bi 0.47945(3) 0.23626(3) 0.24844(4) 0.03918(16) Uani 1 1 d . . . . .
Bi0E Bi 0.28873(3) 0.35292(4) 0.16902(4) 0.03866(16) Uani 1 1 d . . . . .
Bi0F Bi 0.61189(3) 0.42272(4) 0.37398(4) 0.03771(16) Uani 1 1 d . . . . .
Bi0G Bi 0.45499(3) 0.36712(4) 0.19269(3) 0.03835(16) Uani 1 1 d . . . . .
Bi0H Bi 0.71380(3) 0.73576(4) 0.59878(4) 0.04186(17) Uani 1 1 d . . . . .
Bi0I Bi 0.41344(3) 0.42012(3) 0.50398(3) 0.03533(15) Uani 1 1 d . . . . .
Bi0J Bi 0.75935(3) 0.44304(4) 0.53991(4) 0.03859(16) Uani 1 1 d . . . . .
Ti0K Ti 0.92679(15) 0.64218(18) 0.86636(17) 0.0447(8) Uani 1 1 d . . . . .
Ti0L Ti 0.34523(16) 0.20279(17) 0.06950(17) 0.0435(7) Uani 1 1 d . . . . .
Ti0M Ti 0.23477(18) 0.19349(19) -0.07898(18) 0.0521(9) Uani 1 1 d . . . . .
Ti0N Ti 0.78446(16) 0.31417(17) 0.57918(18) 0.0440(7) Uani 1 1 d . . . . .
Ti0O Ti 0.73624(18) 0.6807(2) 0.4232(2) 0.0522(9) Uani 1 1 d . . . . .
Ti0P Ti 0.27542(18) 0.05335(18) 0.23707(19) 0.0513(8) Uani 1 1 d . . . . .
Ti0Q Ti 0.72338(18) 0.3378(2) 0.26155(19) 0.0568(9) Uani 1 1 d . . . . .
Ti0R Ti 0.39102(18) 0.6401(2) 0.1833(2) 0.0519(8) Uani 1 1 d . . . . .
Ti0S Ti 0.7945(2) 0.1895(2) 0.5997(2) 0.0619(10) Uani 1 1 d . . . . .
Ti00 Ti 0.8704(3) 0.8010(3) 0.5292(5) 0.129(3) Uani 1 1 d D . . . .
O00U O 0.2497(6) 0.1576(6) -0.0116(7) 0.050(3) Uani 1 1 d . . . . .
O00V O 0.3380(6) 0.2255(7) -0.0048(7) 0.052(3) Uani 1 1 d . . . . .
O00W O 0.2414(7) 0.2425(7) -0.1229(7) 0.056(3) Uani 1 1 d . . . . .
O00X O 0.5357(6) 0.4506(6) 0.2955(6) 0.040(3) Uani 1 1 d . . . . .
O00Y O 0.3094(5) 0.3303(6) 0.2557(6) 0.034(2) Uani 1 1 d . . . . .
O00Z O 0.2471(6) 0.2868(7) 0.0066(6) 0.048(3) Uani 1 1 d . . . . .
O010 O 0.4716(5) 0.3731(5) 0.4466(6) 0.033(2) Uani 1 1 d . . . . .
O011 O 0.9768(6) 0.7227(7) 0.8913(7) 0.052(3) Uani 1 1 d . . . . .
O012 O 0.8611(6) 0.5643(6) 0.8416(6) 0.042(3) Uani 1 1 d . . . . .
O013 O 0.7743(6) 0.2163(7) 0.5225(7) 0.052(3) Uani 1 1 d . . . . .
O014 O 0.3391(6) 0.1500(6) 0.1078(6) 0.044(3) Uani 1 1 d . . . . .
O015 O 0.1440(7) 0.1699(7) -0.1134(7) 0.057(4) Uani 1 1 d . . . . .
O016 O 0.4959(6) 0.3335(6) 0.2685(6) 0.038(3) Uani 1 1 d . . . . .
O017 O 0.8053(6) 0.7666(6) 0.8919(6) 0.045(3) Uani 1 1 d . . . . .
O018 O 0.8551(6) 0.6886(6) 0.8668(7) 0.043(3) Uani 1 1 d . . . . .
O019 O 0.3547(7) 0.1078(7) -0.0119(7) 0.054(3) Uani 1 1 d . . . . .
O01A O 0.3104(7) 0.5856(7) 0.0958(7) 0.053(3) Uani 1 1 d . . . . .
O01B O 0.4602(6) 0.5214(6) 0.3948(6) 0.038(3) Uani 1 1 d . . . . .
O01C O 0.9621(6) 0.6620(7) 0.9628(7) 0.051(3) Uani 1 1 d . . . . .
O01D O 0.3452(5) 0.2768(6) 0.1394(6) 0.036(3) Uani 1 1 d . . . . .
O01E O 0.4400(6) 0.2308(6) 0.1109(6) 0.046(3) Uani 1 1 d . . . . .
O01F O 0.5436(6) 0.5895(6) 0.3565(6) 0.044(3) Uani 1 1 d . . . . .
O01G O 0.8678(6) 0.6004(6) 0.7533(6) 0.046(3) Uani 1 1 d . . . . .
O01H O 0.7754(6) 0.5250(7) 0.8440(7) 0.047(3) Uani 1 1 d . . . . .
O01I O 0.2763(7) -0.0070(7) 0.1510(7) 0.056(3) Uani 1 1 d . . . . .
O01J O 0.7649(6) 0.3119(6) 0.4906(7) 0.046(3) Uani 1 1 d . . . . .
O01K O 0.8308(6) 0.4078(6) 0.6510(7) 0.045(3) Uani 1 1 d . . . . .
O01L O 0.2345(6) 0.1141(7) 0.2067(7) 0.052(3) Uani 1 1 d . . . . .
O01M O 0.7083(6) 0.4966(6) 0.4963(7) 0.043(3) Uani 1 1 d . . . . .
O01N O 0.8228(6) 0.2909(7) 0.6552(7) 0.053(3) Uani 1 1 d . . . . .
O01O O 0.7456(7) 0.3685(7) 0.2112(8) 0.059(4) Uani 1 1 d . . . . .
O01P O 0.3282(6) 0.1848(7) 0.4577(7) 0.052(3) Uani 1 1 d . . . . .
O01Q O 0.2344(8) 0.1198(8) -0.1538(7) 0.069(4) Uani 1 1 d . . . . .
O01R O 0.4058(6) 0.2554(6) 0.2786(7) 0.045(3) Uani 1 1 d . . . . .
O01S O 0.6479(6) 0.5316(6) 0.4070(6) 0.041(3) Uani 1 1 d . . . . .
O01T O 0.6476(5) 0.4170(5) 0.6506(6) 0.039(3) Uani 1 1 d . . . . .
O01U O 0.6570(5) 0.3767(5) 0.4670(6) 0.033(2) Uani 1 1 d . . . . .
O01V O 0.7021(6) 0.6319(6) 0.5673(6) 0.042(3) Uani 1 1 d . . . . .
O01W O 0.7253(6) 0.4838(6) 0.6153(7) 0.045(3) Uani 1 1 d . . . . .
O01X O 0.2974(7) 0.1273(7) 0.3387(7) 0.056(3) Uani 1 1 d . . . . .
O01Y O 0.6041(6) 0.1881(6) 0.4811(6) 0.047(3) Uani 1 1 d . . . . .
O01Z O 0.5546(7) 0.3872(8) 0.1610(8) 0.058(4) Uani 1 1 d . . . . .
O020 O 0.7072(6) 0.3232(6) 0.5706(6) 0.045(3) Uani 1 1 d . . . . .
O021 O 0.1858(6) 0.1951(7) 0.2223(7) 0.049(3) Uani 1 1 d . . . . .
O022 O 0.2611(6) 0.6287(6) 0.2584(7) 0.041(3) Uani 1 1 d . . . . .
O023 O 0.4667(6) 0.6542(6) 0.3940(6) 0.039(3) Uani 1 1 d . . . . .
O024 O 0.6474(7) 0.6742(8) 0.3589(8) 0.060(4) Uani 1 1 d . . . . .
O025 O 0.8879(7) 0.3162(7) 0.5910(7) 0.056(3) Uani 1 1 d . . . . .
O026 O 0.4739(6) 0.4891(6) 0.1936(7) 0.045(3) Uani 1 1 d . . . . .
O027 O 0.3256(6) 0.3840(7) 0.0994(7) 0.051(3) Uani 1 1 d . . . . .
O028 O 0.6787(7) 0.2492(8) 0.1755(7) 0.066(4) Uani 1 1 d . . . . .
O029 O 0.3139(7) 0.0067(7) 0.2823(8) 0.059(4) Uani 1 1 d . . . . .
O02A O 0.7551(8) 0.0961(7) 0.5209(8) 0.067(4) Uani 1 1 d . . . . .
O02B O 0.9867(5) 0.5999(7) 0.8417(6) 0.047(3) Uani 1 1 d . . . . .
O02C O 0.5158(7) 0.7872(6) 0.4969(7) 0.056(3) Uani 1 1 d D . . . .
O02D O 0.1890(8) 0.0137(7) 0.2076(9) 0.067(4) Uani 1 1 d . . . . .
O02E O 0.7688(8) 0.7759(8) 0.4611(10) 0.074(5) Uani 1 1 d . . . . .
O02F O 0.4691(7) 0.7065(7) 0.2877(8) 0.054(3) Uani 1 1 d . . . . .
O02G O 0.6798(6) 0.3030(6) 0.3021(6) 0.055(3) Uani 1 1 d D . . . .
O02H O 0.3423(6) 0.6324(7) 0.2351(7) 0.048(3) Uani 1 1 d . . . . .
O02I O 0.5295(6) 0.2819(6) 0.3644(6) 0.042(3) Uani 1 1 d . . . . .
O02J O 0.6440(6) 0.3747(7) 0.2357(8) 0.057(3) Uani 1 1 d D . . . .
O02K O 0.3944(6) 0.4108(6) 0.2425(6) 0.039(3) Uani 1 1 d . . . . .
O02L O 0.6222(5) 0.5559(6) 0.5885(6) 0.039(3) Uani 1 1 d . . . . .
O02M O 0.5592(5) 0.4508(6) 0.4316(6) 0.041(3) Uani 1 1 d . . . . .
O02N O 0.3337(6) 0.2649(6) 0.3374(6) 0.042(3) Uani 1 1 d . . . . .
O02O O 0.8424(5) 0.5665(7) 0.6390(7) 0.046(3) Uani 1 1 d . . . . .
O02P O 0.8040(8) 0.3212(8) 0.3037(8) 0.065(4) Uani 1 1 d . . . . .
O02Q O 0.4447(7) 0.6341(8) 0.1406(8) 0.058(4) Uani 1 1 d . . . . .
O02R O 0.4233(7) 0.5662(7) 0.1944(7) 0.054(3) Uani 1 1 d . . . . .
O02S O 0.7326(6) 0.5869(7) 0.3762(7) 0.057(4) Uani 1 1 d . . . . .
O02T O 0.6953(7) 0.1879(7) 0.5666(7) 0.053(3) Uani 1 1 d . . . . .
O02U O 0.8033(9) 0.1914(8) 0.6787(9) 0.080(5) Uani 1 1 d . . . . .
O02V O 0.5735(6) 0.3123(6) 0.4978(6) 0.042(3) Uani 1 1 d . . . . .
O02W O 0.3717(8) 0.7171(8) 0.1842(8) 0.064(4) Uani 1 1 d . . . . .
O02X O 0.3618(7) 0.1109(7) 0.2648(7) 0.053(3) Uani 1 1 d . . . . .
O02Y O 0.7176(6) 0.5581(7) 0.7331(7) 0.046(3) Uani 1 1 d . . . . .
O02Z O 0.4604(8) 0.1393(8) 0.2784(9) 0.068(4) Uani 1 1 d . . . . .
O030 O 0.6065(6) 0.6916(6) 0.5187(6) 0.042(3) Uani 1 1 d . . . . .
O031 O 0.7179(7) 0.6778(7) 0.4854(8) 0.059(4) Uani 1 1 d . . . . .
C032 C 0.2585(10) 0.3078(11) -0.0979(11) 0.054(5) Uani 1 1 d . . . . .
O033 O 0.8366(7) 0.6992(9) 0.4715(9) 0.072(4) Uani 1 1 d . . . . .
O034 O 0.7620(7) 0.4223(7) 0.3605(9) 0.063(4) Uani 1 1 d . . . . .
C035 C 0.2492(10) 0.5905(10) 0.0838(11) 0.052(5) Uani 1 1 d . . . . .
O036 O 0.7515(9) 0.6696(11) 0.3303(10) 0.088(6) Uani 1 1 d . . . . .
C037 C 0.2153(9) 0.0955(9) -0.0271(10) 0.048(5) Uani 1 1 d . . . . .
H03A H 0.177698 0.071024 -0.077726 0.058 Uiso 1 1 calc R . . . .
H03B H 0.197350 0.105626 0.005655 0.058 Uiso 1 1 calc R . . . .
O038 O 0.5550(8) 0.7957(8) 0.3792(9) 0.072(4) Uani 1 1 d . . . . .
O039 O 0.8781(9) 0.1796(10) 0.6156(12) 0.107(6) Uani 1 1 d D . . . .
C03A C 0.2986(10) 0.0477(9) -0.0559(10) 0.053(5) Uani 1 1 d . . . . .
H03C H 0.315195 0.008960 -0.065065 0.063 Uiso 1 1 calc R . . . .
H03D H 0.269045 0.042026 -0.103593 0.063 Uiso 1 1 calc R . . . .
C03B C 0.9444(11) 0.6757(12) 1.1144(11) 0.063(6) Uani 1 1 d . . . . .
H03E H 0.967256 0.702418 1.165972 0.076 Uiso 1 1 calc R . . . .
C03C C 0.2484(11) 0.3274(12) -0.1486(11) 0.058(5) Uani 1 1 d . . . . .
H03F H 0.229104 0.294995 -0.198875 0.069 Uiso 1 1 calc R . . . .
C03D C 0.9745(9) 0.7855(9) 0.9231(9) 0.044(4) Uani 1 1 d . . . . .
C03E C 0.9727(10) 0.6843(11) 1.0760(10) 0.054(5) Uani 1 1 d . . . . .
H03G H 1.015876 0.712855 1.101855 0.065 Uiso 1 1 calc R . . . .
C03F C 0.4794(8) 0.2089(8) 0.0742(9) 0.035(3) Uani 1 1 d . U . . .
H03H H 0.496098 0.173661 0.079990 0.042 Uiso 1 1 calc R . . . .
H03I H 0.517460 0.246264 0.096165 0.042 Uiso 1 1 calc R . . . .
O03G O 0.8303(7) 0.5072(8) 0.4756(8) 0.072(5) Uani 1 1 d . . . . .
C03H C 0.1849(9) 0.1375(10) 0.2101(10) 0.044(4) Uani 1 1 d . . . . .
C03I C 0.3877(11) 0.1114(11) -0.0519(12) 0.057(5) Uani 1 1 d . . . . .
H03J H 0.354137 0.098669 -0.101632 0.068 Uiso 1 1 calc R . . . .
H03K H 0.414249 0.080324 -0.055979 0.068 Uiso 1 1 calc R . . . .
C03J C 0.2592(9) 0.0506(9) -0.0177(10) 0.049(5) Uani 1 1 d . . . . .
C03K C 0.9734(12) 0.9211(12) 0.9905(13) 0.066(6) Uani 1 1 d . . . . .
H03L H 0.972937 0.965488 1.013425 0.080 Uiso 1 1 calc R . . . .
C03L C 0.2670(13) 0.3949(16) -0.1238(13) 0.078(8) Uani 1 1 d . . . . .
H03M H 0.258770 0.406533 -0.158627 0.094 Uiso 1 1 calc R . . . .
C03M C 0.9351(9) 0.6495(10) 0.9982(10) 0.048(5) Uani 1 1 d . . . . .
C03N C 0.2865(9) 0.3418(11) 0.0303(12) 0.049(5) Uani 1 1 d . . . . .
C03O C 0.2321(9) 0.6065(11) 0.1381(10) 0.052(5) Uani 1 1 d . . . . .
C03P C 0.1067(12) 0.1874(13) -0.0786(14) 0.075(7) Uani 1 1 d . . . . .
H03N H 0.060619 0.176237 -0.114845 0.113 Uiso 1 1 calc GR . . . .
H03O H 0.123719 0.234885 -0.042419 0.113 Uiso 1 1 calc GR . . . .
H03P H 0.109947 0.163349 -0.054370 0.113 Uiso 1 1 calc GR . . . .
C03Q C 0.6186(10) 0.3514(12) 0.0102(12) 0.060(5) Uani 1 1 d . . . . .
H03Q H 0.591468 0.348157 -0.034564 0.071 Uiso 1 1 calc R . . . .
C03R C 0.1286(9) 0.0914(10) 0.1961(9) 0.050(5) Uani 1 1 d . . . . .
C03S C 0.2839(11) 0.3585(12) -0.0241(11) 0.054(5) Uani 1 1 d . . . . .
C03T C 0.5350(10) 0.5094(12) 0.1242(11) 0.059(5) Uani 1 1 d . . . . .
H03T H 0.540043 0.474806 0.133061 0.071 Uiso 1 1 calc R . . . .
O03U O 0.8338(9) 0.7128(11) 0.6360(12) 0.111(8) Uani 1 1 d . . . . .
C03V C 0.3048(10) 0.4249(12) 0.0015(11) 0.057(6) Uani 1 1 d . . . . .
H03V H 0.323910 0.456326 0.052065 0.069 Uiso 1 1 calc R . . . .
C03W C 0.8830(11) 0.6282(11) 1.0770(10) 0.058(5) Uani 1 1 d . . . . .
H03W H 0.865902 0.621364 1.103206 0.070 Uiso 1 1 calc R . . . .
C03X C 0.8471(10) 0.5905(11) 0.9989(11) 0.055(5) Uani 1 1 d . . . . .
H03X H 0.806359 0.557812 0.973140 0.066 Uiso 1 1 calc R . . . .
C03Y C 0.4991(11) 0.7673(10) 0.3177(12) 0.054(5) Uani 1 1 d . . . . .
C03Z C 0.7035(9) 0.3633(11) 0.1474(10) 0.051(5) Uani 1 1 d . . . . .
C040 C 0.0758(11) -0.0108(11) 0.1784(13) 0.065(6) Uani 1 1 d . . . . .
H040 H 0.077007 -0.051739 0.174872 0.078 Uiso 1 1 calc R . . . .
C041 C 0.9175(11) 0.8695(12) 0.9568(12) 0.059(5) Uani 1 1 d . . . . .
H041 H 0.878614 0.879597 0.955130 0.071 Uiso 1 1 calc R . . . .
C043 C 1.0319(10) 0.8416(11) 0.9584(11) 0.059(6) Uani 1 1 d . . . . .
H043 H 1.071058 0.832936 0.959500 0.071 Uiso 1 1 calc R . . . .
C044 C 0.5264(10) 0.8535(7) 0.5385(12) 0.052(5) Uani 1 1 d D . . . .
H044 H 0.556962 0.874693 0.589029 0.063 Uiso 1 1 calc R . . . .
C045 C 0.3199(11) 0.0106(11) 0.3442(13) 0.061(6) Uani 1 1 d . . . . .
C046 C 0.0701(11) 0.1090(11) 0.1859(12) 0.062(6) Uani 1 1 d . . . . .
H046 H 0.067425 0.149001 0.187647 0.075 Uiso 1 1 calc R . . . .
C047 C 0.1672(11) -0.0269(13) -0.0312(13) 0.075(7) Uani 1 1 d D . . . .
H04A H 0.130598 -0.067305 -0.070077 0.112 Uiso 1 1 calc GR . . . .
H04B H 0.150419 0.011221 -0.020688 0.112 Uiso 1 1 calc GR . . . .
H04C H 0.189486 -0.028600 0.012715 0.112 Uiso 1 1 calc GR . . . .
C048 C 0.3095(10) 0.0804(10) 0.0657(11) 0.053(5) Uani 1 1 d . . . . .
H04D H 0.286304 0.069389 0.086773 0.064 Uiso 1 1 calc R . . . .
H04E H 0.344736 0.058864 0.069899 0.064 Uiso 1 1 calc R . . . .
C049 C 0.4111(11) 0.7800(10) 0.2199(12) 0.054(5) Uani 1 1 d . . . . .
C04A C 0.6368(7) 0.2466(7) 0.2695(8) 0.027(3) Uani 1 1 d D U . . .
C04B C 0.5202(10) 0.6127(12) 0.0971(12) 0.060(5) Uani 1 1 d . . . . .
H04F H 0.514443 0.645885 0.086043 0.073 Uiso 1 1 calc R . . . .
C04C C 0.8954(9) 0.2668(11) 0.5308(11) 0.054(5) Uani 1 1 d . . . . .
H04G H 0.912255 0.233946 0.541778 0.065 Uiso 1 1 calc R . . . .
H04H H 0.927368 0.288644 0.525490 0.065 Uiso 1 1 calc R . . . .
C04D C 0.6849(10) 0.3481(13) 0.0328(12) 0.067(6) Uani 1 1 d . . . . .
H04I H 0.701752 0.341834 0.001655 0.081 Uiso 1 1 calc R . . . .
C04E C 0.3906(10) 0.2301(10) -0.0211(10) 0.051(5) Uani 1 1 d . . . . .
H04J H 0.420006 0.275955 0.011246 0.061 Uiso 1 1 calc R . . . .
H04K H 0.370978 0.218664 -0.072030 0.061 Uiso 1 1 calc R . . . .
C04F C 0.9428(10) 0.3360(12) 0.6622(11) 0.058(5) Uani 1 1 d . . . . .
H04L H 0.983225 0.360430 0.670496 0.069 Uiso 1 1 calc R . . . .
H04M H 0.950206 0.296346 0.663716 0.069 Uiso 1 1 calc R . . . .
C04G C 0.1325(11) 0.0315(11) 0.1933(11) 0.059(5) Uani 1 1 d . . . . .
C04H C 0.6112(9) 0.3772(9) 0.1797(10) 0.053(5) Uani 1 1 d D U . . .
C04I C 0.8552(8) 0.7500(10) 0.8926(9) 0.042(4) Uani 1 1 d . . . . .
C04J C 0.5704(11) 0.5248(12) 0.0956(12) 0.061(6) Uani 1 1 d . . . . .
H04N H 0.598684 0.500204 0.084873 0.074 Uiso 1 1 calc R . . . .
C04K C 0.2164(10) -0.0204(11) -0.0557(12) 0.068(6) Uani 1 1 d D . . . .
H04O H 0.191456 -0.039358 -0.108798 0.082 Uiso 1 1 calc R . . . .
H04P H 0.245830 -0.047218 -0.046678 0.082 Uiso 1 1 calc R . . . .
C04M C 1.0039(9) 0.5971(10) 0.7933(11) 0.052(5) Uani 1 1 d . . . . .
C04N C 0.4920(10) 0.5456(11) 0.1396(11) 0.057(5) Uani 1 1 d . . . . .
C04O C 0.8426(13) 0.1920(13) 0.3950(13) 0.073(7) Uani 1 1 d . . . . .
H04Q H 0.867801 0.224212 0.392925 0.088 Uiso 1 1 calc R . . . .
H04R H 0.871330 0.165924 0.407701 0.088 Uiso 1 1 calc R . . . .
N04P N 0.8448(12) 0.2040(14) -0.0832(15) 0.098(8) Uani 1 1 d . . . . .
O04Q O 0.6093(7) 0.2422(8) 0.3056(7) 0.061(4) Uani 1 1 d D . . . .
C04R C 0.8729(10) 0.6024(11) 0.9593(10) 0.049(5) Uani 1 1 d . . . . .
C04S C 0.4323(10) 0.1819(10) -0.0103(11) 0.054(5) Uani 1 1 d . . . . .
C04U C 0.8990(9) 0.4358(11) 0.7069(11) 0.055(5) Uani 1 1 d . . . . .
H04S H 0.904079 0.473558 0.751968 0.065 Uiso 1 1 calc R . . . .
H04T H 0.924606 0.452362 0.691338 0.065 Uiso 1 1 calc R . . . .
C04V C 0.9165(9) 0.8020(10) 0.9247(10) 0.047(4) Uani 1 1 d . . . . .
C04W C 0.8796(11) 0.3404(11) 0.7281(11) 0.057(5) Uani 1 1 d . . . . .
H04U H 0.902913 0.317682 0.752097 0.068 Uiso 1 1 calc R . . . .
H04V H 0.863264 0.370713 0.758350 0.068 Uiso 1 1 calc R . . . .
C04X C 1.0309(12) 0.9065(12) 0.9902(13) 0.071(6) Uani 1 1 d . . . . .
H04X H 1.068707 0.941113 1.011738 0.086 Uiso 1 1 calc R . . . .
C04Y C 0.4620(9) 0.5301(10) 0.1768(9) 0.043(4) Uani 1 1 d . U . . .
C04Z C 0.4858(12) 0.5991(12) 0.1276(12) 0.060(6) Uani 1 1 d . . . . .
O050 O 0.874(2) 0.8873(12) 0.557(4) 0.32(4) Uani 1 1 d D . . . .
C051 C 0.8318(9) 0.5606(10) 0.8778(10) 0.046(4) Uani 1 1 d . . . . .
C052 C 0.5958(10) 0.3600(11) 0.0595(11) 0.055(5) Uani 1 1 d . . . . .
H052 H 0.552211 0.361984 0.046184 0.066 Uiso 1 1 calc R . . . .
C054 C 0.7954(9) 0.2829(9) 0.4464(11) 0.041(4) Uani 1 1 d . . . . .
H05A H 0.829189 0.318577 0.458058 0.050 Uiso 1 1 calc R . . . .
H05B H 0.761523 0.261166 0.394356 0.050 Uiso 1 1 calc R . . . .
C055 C 0.8844(9) 0.5860(11) 0.7049(9) 0.051(5) Uani 1 1 d . . . . .
C056 C 0.9553(9) 0.5883(9) 0.7242(10) 0.043(4) Uani 1 1 d . . . . .
C057 C 0.2800(10) 0.6247(10) 0.2150(11) 0.052(5) Uani 1 1 d . . . . .
C058 C 1.0410(11) 0.5859(11) 0.6903(12) 0.061(5) Uani 1 1 d . . . . .
H058 H 1.053489 0.581829 0.656378 0.073 Uiso 1 1 calc R . . . .
C059 C 0.5634(11) 0.5759(13) 0.0835(12) 0.067(6) Uani 1 1 d . . . . .
H059 H 0.588174 0.586598 0.065596 0.080 Uiso 1 1 calc R . . . .
C05A C 0.9965(10) 0.4194(11) 0.7990(12) 0.060(5) Uani 1 1 d . . . . .
H05C H 1.022811 0.388687 0.801474 0.072 Uiso 1 1 calc R . . . .
H05D H 1.021436 0.454906 0.800804 0.072 Uiso 1 1 calc R . . . .
C05B C 0.3172(9) 0.1310(10) 0.4019(13) 0.051(5) Uani 1 1 d . . . . .
C05C C 0.7804(10) 0.1841(10) 0.4569(11) 0.052(5) Uani 1 1 d . . . . .
H05E H 0.736575 0.167667 0.413106 0.063 Uiso 1 1 calc R . . . .
H05F H 0.796577 0.145859 0.453141 0.063 Uiso 1 1 calc R . . . .
C05D C 1.0872(10) 0.5953(11) 0.7575(12) 0.056(5) Uani 1 1 d . . . . .
H05G H 1.131660 0.599007 0.769675 0.067 Uiso 1 1 calc R . . . .
C05E C 0.7260(16) 0.7977(17) 0.416(2) 0.111(13) Uani 1 1 d . . . . .
H05H H 0.752843 0.839484 0.429417 0.134 Uiso 1 1 calc R . . . .
H05I H 0.692361 0.808598 0.429732 0.134 Uiso 1 1 calc R . . . .
C05F C 0.3903(10) 0.0277(11) 0.1838(10) 0.054(5) Uani 1 1 d . . . . .
C05G C 0.1202(13) 0.5970(14) 0.0541(14) 0.085(8) Uani 1 1 d . . . . .
H05J H 0.077504 0.600379 0.044778 0.102 Uiso 1 1 calc R . . . .
C05H C 0.7605(9) 0.5489(8) 0.3326(10) 0.043(4) Uani 1 1 d . U . . .
H05K H 0.727622 0.525801 0.279971 0.052 Uiso 1 1 calc R . . . .
H05L H 0.775618 0.515874 0.344293 0.052 Uiso 1 1 calc R . . . .
C05J C 0.0160(12) 0.0686(13) 0.1733(14) 0.079(7) Uani 1 1 d . . . . .
H05M H -0.022625 0.081333 0.167562 0.095 Uiso 1 1 calc R . . . .
C05K C 0.6360(10) 0.3657(10) 0.1276(10) 0.051(5) Uani 1 1 d D . . . .
C05L C 0.0201(12) 0.0087(14) 0.1693(15) 0.080(7) Uani 1 1 d . . . . .
H05N H -0.016682 -0.019074 0.159954 0.096 Uiso 1 1 calc R . . . .
N05M N 0.5005(9) 0.8886(8) 0.5173(11) 0.076(6) Uani 1 1 d D . . . .
C05N C 0.7238(10) 0.3536(12) 0.0966(12) 0.062(6) Uani 1 1 d . . . . .
H05O H 0.767005 0.350923 0.108481 0.074 Uiso 1 1 calc R . . . .
C05O C 0.9753(10) 0.5828(10) 0.6746(11) 0.051(5) Uani 1 1 d . . . . .
H05P H 0.943816 0.576929 0.629615 0.061 Uiso 1 1 calc R . . . .
C05R C 0.6317(18) 0.696(2) 0.3091(16) 0.124(15) Uani 1 1 d . . . . .
H05Q H 0.592213 0.711021 0.303241 0.149 Uiso 1 1 calc R . . . .
H05R H 0.620678 0.658228 0.260978 0.149 Uiso 1 1 calc R . . . .
C05S C 0.3284(14) -0.0205(12) 0.1406(13) 0.071(7) Uani 1 1 d . . . . .
C05T C 0.3356(13) 0.0693(13) 0.4677(14) 0.072(6) Uani 1 1 d . . . . .
H05T H 0.341992 0.108817 0.509235 0.087 Uiso 1 1 calc R . . . .
C05U C 0.5110(14) 0.8712(12) 0.3154(13) 0.073(7) Uani 1 1 d . . . . .
H05U H 0.553094 0.890133 0.358062 0.087 Uiso 1 1 calc R . . . .
C05V C 0.8280(11) 0.2319(11) 0.4591(12) 0.058(5) Uani 1 1 d . . . . .
C05W C 0.9281(9) 0.3808(11) 0.7238(11) 0.053(5) Uani 1 1 d . . . . .
C05X C 0.4738(11) 0.8049(11) 0.2834(12) 0.058(5) Uani 1 1 d . . . . .
C05Z C 0.2010(11) 0.5744(12) 0.0149(12) 0.063(6) Uani 1 1 d . . . . .
H05Z H 0.211659 0.558422 -0.022368 0.076 Uiso 1 1 calc R . . . .
C060 C 0.1662(10) 0.6075(14) 0.1206(12) 0.069(7) Uani 1 1 d . . . . .
H060 H 0.153747 0.615666 0.155626 0.083 Uiso 1 1 calc R . . . .
C061 C 0.3313(12) -0.0441(12) 0.4111(14) 0.070(6) Uani 1 1 d . . . . .
H061 H 0.331900 -0.083444 0.411460 0.085 Uiso 1 1 calc R . . . .
C062 C 1.0681(10) 0.5992(11) 0.8075(11) 0.055(5) Uani 1 1 d . . . . .
H062 H 1.099670 0.603391 0.851414 0.066 Uiso 1 1 calc R . . . .
C063 C 0.2985(11) 0.4479(14) -0.0467(11) 0.069(6) Uani 1 1 d . . . . .
H063 H 0.313304 0.493015 -0.029806 0.083 Uiso 1 1 calc R . . . .
C066 C 0.3238(12) -0.0455(11) 0.3457(14) 0.073(7) Uani 1 1 d . . . . .
H066 H 0.321714 -0.084049 0.306295 0.088 Uiso 1 1 calc R . . . .
C067 C 0.6503(10) 0.1606(11) 0.4953(12) 0.052(5) Uani 1 1 d . . . . .
C068 C 0.4058(12) 0.0974(11) 0.2464(12) 0.054(5) Uani 1 1 d . . . . .
O069 O 0.909(2) 0.814(2) 0.482(2) 0.227(17) Uani 1 1 d D U . . .
C06A C 0.4497(15) 0.1462(15) -0.1217(13) 0.091(9) Uani 1 1 d . . . . .
H06A H 0.417492 0.103914 -0.145665 0.136 Uiso 1 1 calc GR . . . .
H06B H 0.484150 0.138608 -0.134188 0.136 Uiso 1 1 calc GR . . . .
H06C H 0.427690 0.173830 -0.138082 0.136 Uiso 1 1 calc GR . . . .
C06E C 0.1378(12) 0.5804(14) -0.0026(13) 0.075(7) Uani 1 1 d . . . . .
H06E H 0.107972 0.574266 -0.048274 0.090 Uiso 1 1 calc R . . . .
C06G C 0.8182(10) 0.4502(11) 0.4214(14) 0.055(5) Uani 1 1 d . . . . .
C06H C 0.3167(15) -0.0836(13) 0.0818(13) 0.078(8) Uani 1 1 d . . . . .
H06H H 0.274070 -0.114409 0.050926 0.094 Uiso 1 1 calc R . . . .
C4 C 0.4806(12) 0.1812(12) -0.0386(12) 0.065(6) Uani 1 1 d . . . . .
H4A H 0.505021 0.227428 -0.016101 0.078 Uiso 1 1 calc R . . . .
H4B H 0.513061 0.159903 -0.021184 0.078 Uiso 1 1 calc R . . . .
C7 C 0.3242(11) 0.0714(12) 0.4030(12) 0.061(6) Uani 1 1 d . . . . .
C9 C 0.4417(13) 0.0101(11) 0.1669(13) 0.068(6) Uani 1 1 d . . . . .
H9 H 0.483558 0.041583 0.194264 0.081 Uiso 1 1 calc R . . . .
C8 C 0.9872(12) 0.4496(13) 0.8651(12) 0.074(7) Uani 1 1 d . . . . .
H8A H 0.959863 0.478868 0.861989 0.111 Uiso 1 1 calc GR . . . .
H8B H 1.030134 0.474821 0.909770 0.111 Uiso 1 1 calc GR . . . .
H8C H 0.965566 0.414377 0.865610 0.111 Uiso 1 1 calc GR . . . .
O10 O 0.8498(11) 0.7926(16) 0.6043(13) 0.150(11) Uani 1 1 d . . . . .
O14 O 0.9609(13) 0.8094(14) 0.5998(16) 0.141(9) Uani 1 1 d . U . . .
C17 C 0.8222(19) 0.6030(19) 0.354(2) 0.110(6) Uani 1 1 d . . . . .
C19 C 0.3375(14) 0.0118(14) 0.4715(14) 0.085(8) Uani 1 1 d . . . . .
H19 H 0.342634 0.011804 0.512806 0.103 Uiso 1 1 calc R . . . .
C23 C 0.8664(13) 0.6494(16) 0.4394(15) 0.087(8) Uani 1 1 d . . . . .
H23A H 0.873784 0.622262 0.461164 0.104 Uiso 1 1 calc R . . . .
H23B H 0.909759 0.672325 0.451777 0.104 Uiso 1 1 calc R . . . .
C29 C 0.8581(17) 0.5517(17) 0.321(2) 0.110(6) Uani 1 1 d D . . . .
H29A H 0.883961 0.538963 0.355313 0.132 Uiso 1 1 calc R . . . .
H29B H 0.824123 0.511291 0.274902 0.132 Uiso 1 1 calc R . . . .
C31 C 0.8038(16) 0.644(2) 0.3190(19) 0.111(12) Uani 1 1 d . . . . .
H31A H 0.842593 0.681286 0.341863 0.133 Uiso 1 1 calc R . . . .
H31B H 0.787990 0.616601 0.266291 0.133 Uiso 1 1 calc R . . . .
C44 C 0.8598(6) 0.3540(8) 0.3673(6) 0.056(5) Uani 1 1 d . . . . .
C58 C 0.8706(7) 0.4168(8) 0.4258(8) 0.065(6) Uani 1 1 d G . . . .
C54 C 0.9320(8) 0.4491(8) 0.4918(8) 0.146(19) Uani 1 1 d G . . . .
H54 H 0.939236 0.491140 0.530881 0.175 Uiso 1 1 calc R . . . .
C90 C 0.9827(7) 0.4185(11) 0.4993(9) 0.140(13) Uani 1 1 d G U . . .
H90 H 1.023805 0.440091 0.543488 0.168 Uiso 1 1 calc R . . . .
C70 C 0.9719(7) 0.3556(10) 0.4409(11) 0.120(11) Uani 1 1 d G U . . .
H70 H 1.005793 0.335186 0.445946 0.144 Uiso 1 1 calc R . . . .
C06I C 0.9104(8) 0.3234(7) 0.3749(9) 0.073(7) Uani 1 1 d G . . . .
H06I H 0.903211 0.281330 0.335795 0.088 Uiso 1 1 calc R . . . .
C48 C 0.654(2) 0.786(2) 0.291(3) 0.181(14) Uani 1 1 d D . . . .
H48A H 0.619441 0.750386 0.241153 0.217 Uiso 1 1 calc R . . . .
H48B H 0.632671 0.814968 0.314508 0.217 Uiso 1 1 calc R . . . .
C52 C 0.873(2) 0.751(2) 0.635(2) 0.126(5) Uani 1 1 d . . . . .
C61 C 0.6281(7) 0.1333(8) 0.0901(7) 0.061(6) Uani 1 1 d . . . . .
H61 H 0.642695 0.135580 0.059952 0.073 Uiso 1 1 calc R . . . .
C05P C 0.6445(6) 0.1910(6) 0.1570(7) 0.049(5) Uani 1 1 d G . . . .
C06C C 0.6227(7) 0.1876(6) 0.2021(6) 0.063(6) Uani 1 1 d G . . . .
C06F C 0.5845(8) 0.1266(7) 0.1802(8) 0.071(6) Uani 1 1 d G . . . .
H06F H 0.569859 0.124294 0.210402 0.085 Uiso 1 1 calc R . . . .
C06B C 0.5681(7) 0.0689(6) 0.1133(8) 0.071(6) Uani 1 1 d G . . . .
H06D H 0.542474 0.028068 0.098676 0.085 Uiso 1 1 calc R . . . .
C64 C 0.5899(8) 0.0723(6) 0.0682(6) 0.082(8) Uani 1 1 d G . . . .
H64 H 0.578891 0.033710 0.023450 0.098 Uiso 1 1 calc R . . . .
C65 C 0.3672(17) -0.1002(13) 0.0694(15) 0.080(8) Uani 1 1 d . . . . .
H65 H 0.360429 -0.143709 0.032916 0.096 Uiso 1 1 calc R . . . .
C69 C 0.9028(16) 0.5801(17) 0.3048(19) 0.110(6) Uani 1 1 d D U . . .
H69A H 0.880719 0.602830 0.280845 0.164 Uiso 1 1 calc GR . . . .
H69B H 0.913455 0.544551 0.272810 0.164 Uiso 1 1 calc GR . . . .
H69C H 0.943301 0.611402 0.350510 0.164 Uiso 1 1 calc GR . . . .
C72 C 0.6035(7) 0.0223(9) 0.3070(6) 0.082(8) Uani 1 1 d . . . . .
H72 H 0.570620 0.006169 0.258123 0.098 Uiso 1 1 calc R . . . .
C065 C 0.6048(7) 0.0794(8) 0.3650(8) 0.077(7) Uani 1 1 d G . . . .
H065 H 0.572875 0.101475 0.354928 0.092 Uiso 1 1 calc R . . . .
C05I C 0.6539(8) 0.1036(6) 0.4379(7) 0.060(5) Uani 1 1 d G . . . .
C042 C 0.7016(7) 0.0707(7) 0.4529(6) 0.061(5) Uani 1 1 d G . . . .
C04T C 0.7003(7) 0.0136(7) 0.3949(9) 0.081(7) Uani 1 1 d G . . . .
H04W H 0.732183 -0.008427 0.404944 0.097 Uiso 1 1 calc R . . . .
C68 C 0.6512(8) -0.0106(7) 0.3219(7) 0.093(9) Uani 1 1 d G . . . .
H68 H 0.650275 -0.048783 0.283132 0.111 Uiso 1 1 calc R . . . .
C84 C 0.4294(19) -0.0521(16) 0.1114(17) 0.093(9) Uani 1 1 d . . . . .
H84 H 0.463126 -0.063166 0.100838 0.112 Uiso 1 1 calc R . . . .
C106 C 0.701(2) 0.825(2) 0.286(3) 0.181(14) Uani 1 1 d D . . . .
H10A H 0.718934 0.870695 0.327003 0.271 Uiso 1 1 calc GR . . . .
H10B H 0.677340 0.824137 0.240148 0.271 Uiso 1 1 calc GR . . . .
H10C H 0.736776 0.805785 0.286277 0.271 Uiso 1 1 calc GR . . . .
C162 C 0.691(3) 0.755(3) 0.335(3) 0.181(14) Uani 1 1 d . . . . .
C178 C 0.9700(11) 0.7504(12) 0.7241(14) 0.126(5) Uani 1 1 d . . . . .
H178 H 0.941008 0.725937 0.728047 0.151 Uiso 1 1 calc R . . . .
C79 C 1.0388(12) 0.7716(13) 0.7727(12) 0.126(5) Uani 1 1 d G . . . .
H79 H 1.055817 0.761406 0.809319 0.151 Uiso 1 1 calc R . . . .
C45 C 1.0821(9) 0.8081(13) 0.7668(12) 0.126(5) Uani 1 1 d G . . . .
H45 H 1.128148 0.822338 0.799366 0.151 Uiso 1 1 calc R . . . .
C28 C 1.0567(12) 0.8234(12) 0.7121(14) 0.126(5) Uani 1 1 d G . . . .
H28 H 1.085670 0.847801 0.708140 0.151 Uiso 1 1 calc R . . . .
C42 C 0.9879(13) 0.8021(13) 0.6634(12) 0.126(5) Uani 1 1 d G . . . .
C41 C 0.9446(9) 0.7656(13) 0.6694(12) 0.126(5) Uani 1 1 d G . . . .
C0AA C 0.4862(19) 0.9082(18) 0.2847(19) 0.104(10) Uani 1 1 d . . . . .
H0AA H 0.512041 0.950873 0.304275 0.125 Uiso 1 1 calc R . . . .
C27 C 0.738(2) 0.719(2) 0.311(2) 0.144(17) Uani 1 1 d . . . . .
H27A H 0.718034 0.696953 0.258100 0.173 Uiso 1 1 calc R . . . .
H27B H 0.780157 0.751818 0.334911 0.173 Uiso 1 1 calc R . . . .
C36 C 0.9041(15) 0.1311(14) 0.5723(17) 0.107(6) Uani 1 1 d D . . . .
H36A H 0.882153 0.121914 0.522629 0.160 Uiso 1 1 calc GR . . . .
H36B H 0.895399 0.090089 0.570804 0.160 Uiso 1 1 calc GR . . . .
H36C H 0.951586 0.150000 0.595586 0.160 Uiso 1 1 calc GR . . . .
C46 C 0.7724(17) 0.2198(13) 0.7252(15) 0.107(12) Uani 1 1 d . . . . .
H46A H 0.730488 0.187883 0.703353 0.160 Uiso 1 1 calc GR . . . .
H46B H 0.764558 0.260562 0.728197 0.160 Uiso 1 1 calc GR . . . .
H46C H 0.802002 0.229213 0.774179 0.160 Uiso 1 1 calc GR . . . .
C50 C 0.3841(15) 0.8176(13) 0.1913(15) 0.081(8) Uani 1 1 d . . . . .
H50 H 0.341051 0.800561 0.150471 0.097 Uiso 1 1 calc R . . . .
C51 C 0.4230(15) 0.8811(13) 0.2250(14) 0.078(7) Uani 1 1 d . . . . .
H51 H 0.405392 0.907335 0.206191 0.093 Uiso 1 1 calc R . . . .
C1AA C 0.7818(16) 0.1443(17) 0.3171(15) 0.115(12) Uani 1 1 d . . . . .
H1AA H 0.796822 0.119710 0.283285 0.172 Uiso 1 1 calc GR . . . .
H1AB H 0.755565 0.169925 0.300877 0.172 Uiso 1 1 calc GR . . . .
H1AC H 0.754808 0.113486 0.318496 0.172 Uiso 1 1 calc GR . . . .
C120 C 0.881(4) 0.802(4) 0.405(3) 0.31(5) Uani 1 1 d D . . . .
C43 C 0.227(2) 0.0964(19) -0.2248(18) 0.147(17) Uani 1 1 d . . . . .
H43A H 0.180273 0.076509 -0.262094 0.221 Uiso 1 1 calc GR . . . .
H43B H 0.250223 0.063361 -0.235085 0.221 Uiso 1 1 calc GR . . . .
H43C H 0.245619 0.133400 -0.224939 0.221 Uiso 1 1 calc GR . . . .
O3AA O 0.9036(15) 0.175(2) -0.147(2) 0.183(14) Uani 1 1 d . . . . .
C2AA C 0.899(2) 0.214(3) -0.087(2) 0.16(2) Uani 1 1 d . . . . .
H2AA H 0.935761 0.250014 -0.044995 0.194 Uiso 1 1 calc R . . . .
C39 C 0.792(2) 0.149(2) -0.137(3) 0.17(2) Uani 1 1 d . . . . .
H39A H 0.786206 0.122414 -0.117711 0.262 Uiso 1 1 calc GR . . . .
H39B H 0.798538 0.123156 -0.177699 0.262 Uiso 1 1 calc GR . . . .
H39C H 0.751977 0.162431 -0.153660 0.262 Uiso 1 1 calc GR . . . .
C57 C 0.8449(16) 0.2534(19) -0.018(2) 0.129(14) Uani 1 1 d . . . . .
H57A H 0.810926 0.274309 -0.030846 0.194 Uiso 1 1 calc GR . . . .
H57B H 0.888032 0.286938 0.016926 0.194 Uiso 1 1 calc GR . . . .
H57C H 0.835980 0.231968 0.005102 0.194 Uiso 1 1 calc GR . . . .
C20 C 0.5117(15) 0.9587(11) 0.5728(18) 0.108(11) Uani 1 1 d D . . . .
H20A H 0.469260 0.965823 0.566255 0.162 Uiso 1 1 calc GR . . . .
H20B H 0.533892 0.988680 0.566449 0.162 Uiso 1 1 calc GR . . . .
H20C H 0.539042 0.967278 0.621807 0.162 Uiso 1 1 calc GR . . . .
C66 C 0.4548(14) 0.8618(16) 0.4363(12) 0.093(9) Uani 1 1 d D . . . .
H66A H 0.457414 0.817989 0.407149 0.140 Uiso 1 1 calc GR . . . .
H66B H 0.468243 0.891499 0.423999 0.140 Uiso 1 1 calc GR . . . .
H66C H 0.409520 0.858639 0.426028 0.140 Uiso 1 1 calc GR . . . .
C75 C 0.856(3) 0.931(5) 0.614(3) 0.38(7) Uani 1 1 d D . . . .
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 Bi03 95.56(2) . 2_666 ?
Bi04 Bi01 Bi0E 72.14(2) . 2_666 ?
Bi0E Bi01 Bi03 60.939(17) 2_666 2_666 ?
O00Y Bi01 Bi03 47.7(3) 2_666 2_666 ?
O00Y Bi01 Bi04 106.5(2) 2_666 . ?
O00Y Bi01 Bi0E 35.7(2) 2_666 2_666 ?
O00Y Bi01 O01V 103.0(3) 2_666 . ?
O00Y Bi01 O01W 138.0(4) 2_666 . ?
O01V Bi01 Bi03 93.6(3) . 2_666 ?
O01V Bi01 Bi04 147.1(2) . . ?
O01V Bi01 Bi0E 138.7(2) . 2_666 ?
O01W Bi01 Bi03 102.5(3) . 2_666 ?
O01W Bi01 Bi04 38.5(3) . . ?
O01W Bi01 Bi0E 108.5(3) . 2_666 ?
O01W Bi01 O01V 108.5(4) . . ?
O02L Bi01 Bi03 36.4(3) . 2_666 ?
O02L Bi01 Bi04 99.5(3) . . ?
O02L Bi01 Bi0E 96.3(3) . 2_666 ?
O02L Bi01 O00Y 81.6(4) . 2_666 ?
O02L Bi01 O01V 70.6(4) . . ?
O02L Bi01 O01W 83.3(4) . . ?
O02L Bi01 O02Y 92.5(4) . . ?
O02Y Bi01 Bi03 70.7(3) . 2_666 ?
O02Y Bi01 Bi04 35.1(3) . . ?
O02Y Bi01 Bi0E 38.4(3) . 2_666 ?
O02Y Bi01 O00Y 71.5(4) . 2_666 ?
O02Y Bi01 O01V 163.0(4) . . ?
O02Y Bi01 O01W 70.2(4) . . ?
Bi08 Bi02 Bi09 68.25(2) . 2_666 ?
O01B Bi02 Bi08 95.9(3) . . ?
O01B Bi02 Bi09 96.2(3) . 2_666 ?
O01B Bi02 O01F 87.6(4) . . ?
O01B Bi02 O01T 83.0(4) . 2_666 ?
O01B Bi02 O023 92.7(4) . . ?
O01B Bi02 O02K 71.5(4) . . ?
O01F Bi02 Bi08 36.8(3) . . ?
O01F Bi02 Bi09 104.8(3) . 2_666 ?
O01F Bi02 O02K 109.8(4) . . ?
O01T Bi02 Bi08 101.8(3) 2_666 . ?
O01T Bi02 Bi09 35.0(3) 2_666 2_666 ?
O01T Bi02 O01F 136.2(4) 2_666 . ?
O01T Bi02 O02K 107.4(3) 2_666 . ?
O023 Bi02 Bi08 33.1(3) . . ?
O023 Bi02 Bi09 35.7(3) . 2_666 ?
O023 Bi02 O01F 69.1(4) . . ?
O023 Bi02 O01T 68.8(4) . 2_666 ?
O023 Bi02 O02K 164.2(4) . . ?
O02K Bi02 Bi08 146.1(2) . . ?
O02K Bi02 Bi09 142.4(2) . 2_666 ?
Bi0G Bi03 Bi01 118.11(2) . 2_666 ?
O00Y Bi03 Bi01 39.2(2) . 2_666 ?
O00Y Bi03 Bi0G 87.8(2) . . ?
O010 Bi03 Bi01 90.3(2) . 2_666 ?
O010 Bi03 Bi0G 136.7(2) . . ?
O010 Bi03 O00Y 97.9(3) . . ?
O01B Bi03 Bi01 89.4(3) . 2_666 ?
O01B Bi03 Bi0G 95.1(3) . . ?
O01B Bi03 O00Y 118.0(4) . . ?
O01B Bi03 O010 118.7(4) . . ?
O01B Bi03 O02K 78.0(4) . . ?
O01B Bi03 O02L 76.9(4) . 2_666 ?
O01B Bi03 O02M 78.9(4) . . ?
O02K Bi03 Bi01 85.9(3) . 2_666 ?
O02K Bi03 Bi0G 36.3(3) . . ?
O02K Bi03 O00Y 69.0(4) . . ?
O02K Bi03 O010 162.9(4) . . ?
O02K Bi03 O02L 112.8(4) . 2_666 ?
O02K Bi03 O02M 118.8(4) . . ?
O02L Bi03 Bi01 33.4(3) 2_666 2_666 ?
O02L Bi03 Bi0G 148.8(3) 2_666 . ?
O02L Bi03 O00Y 70.4(4) 2_666 . ?
O02L Bi03 O010 70.5(4) 2_666 . ?
O02L Bi03 O02M 115.6(4) 2_666 . ?
O02M Bi03 Bi01 149.0(3) . 2_666 ?
O02M Bi03 Bi0G 91.7(3) . . ?
O02M Bi03 O00Y 163.1(4) . . ?
O02M Bi03 O010 71.1(4) . . ?
O012 Bi04 Bi01 87.4(3) . . ?
O01H Bi04 Bi01 105.7(3) . . ?
O01H Bi04 O012 48.9(4) . . ?
O01T Bi04 Bi01 96.9(3) . . ?
O01T Bi04 O012 148.4(4) . . ?
O01T Bi04 O01H 100.3(4) . . ?
O01T Bi04 O01W 85.5(4) . . ?
O01T Bi04 O02Y 85.4(5) . . ?
O01W Bi04 Bi01 41.0(3) . . ?
O01W Bi04 O012 116.1(4) . . ?
O01W Bi04 O01H 146.7(4) . . ?
O02Y Bi04 Bi01 35.9(3) . . ?
O02Y Bi04 O012 79.9(4) . . ?
O02Y Bi04 O01H 74.5(4) . . ?
O02Y Bi04 O01W 73.3(4) . . ?
Bi0D Bi05 Bi07 67.767(19) . . ?
O010 Bi05 Bi07 97.8(3) . . ?
O010 Bi05 Bi0D 98.1(3) . . ?
O010 Bi05 O01R 91.7(4) . . ?
O010 Bi05 O02I 82.9(4) . . ?
O010 Bi05 O02N 86.9(4) . . ?
O010 Bi05 O02V 73.8(4) . . ?
O010 Bi05 O030 72.3(4) . 2_666 ?
O01R Bi05 Bi07 34.6(3) . . ?
O01R Bi05 Bi0D 34.8(3) . . ?
O01R Bi05 O02I 66.8(4) . . ?
O01R Bi05 O02N 67.4(4) . . ?
O01R Bi05 O02V 127.1(4) . . ?
O01R Bi05 O030 128.2(4) . 2_666 ?
O02I Bi05 Bi07 101.3(3) . . ?
O02I Bi05 Bi0D 35.3(3) . . ?
O02I Bi05 O02N 132.6(4) . . ?
O02I Bi05 O02V 61.2(4) . . ?
O02I Bi05 O030 150.5(4) . 2_666 ?
O02N Bi05 Bi07 34.8(3) . . ?
O02N Bi05 Bi0D 102.0(3) . . ?
O02N Bi05 O02V 155.2(4) . . ?
O02N Bi05 O030 62.9(4) . 2_666 ?
O02V Bi05 Bi07 160.9(3) . . ?
O02V Bi05 Bi0D 96.0(2) . . ?
O02V Bi05 O030 96.0(3) . 2_666 ?
O030 Bi05 Bi07 97.7(2) 2_666 . ?
O030 Bi05 Bi0D 161.8(2) 2_666 . ?
O010 Bi06 Bi0C 91.5(3) . . ?
O010 Bi06 O01B 74.5(4) . 2_666 ?
O010 Bi06 O01U 114.2(4) . . ?
O010 Bi06 O01W 176.7(4) . . ?
O010 Bi06 O02L 114.5(3) . . ?
O010 Bi06 O02V 74.3(4) . . ?
O01B Bi06 Bi0C 141.3(3) 2_666 . ?
O01B Bi06 O01U 168.2(3) 2_666 . ?
O01B Bi06 O01W 106.7(4) 2_666 . ?
O01B Bi06 O02L 68.9(4) 2_666 . ?
O01U Bi06 Bi0C 35.4(2) . . ?
O01U Bi06 O01W 64.2(3) . . ?
O01U Bi06 O02L 112.0(3) . . ?
O01W Bi06 Bi0C 85.7(3) . . ?
O02L Bi06 Bi0C 147.0(2) . . ?
O02L Bi06 O01W 68.8(4) . . ?
O02M Bi06 Bi0C 95.6(3) . . ?
O02M Bi06 O010 76.4(4) . . ?
O02M Bi06 O01B 114.9(4) . 2_666 ?
O02M Bi06 O01U 75.9(4) . . ?
O02M Bi06 O01W 105.6(4) . . ?
O02M Bi06 O02L 72.8(4) . . ?
O02M Bi06 O02V 121.8(4) . . ?
O02V Bi06 Bi0C 37.5(3) . . ?
O02V Bi06 O01B 103.9(4) . 2_666 ?
O02V Bi06 O01U 72.3(4) . . ?
O02V Bi06 O01W 102.4(4) . . ?
O02V Bi06 O02L 165.2(4) . . ?
O00Y Bi07 Bi05 94.8(3) . . ?
O00Y Bi07 O01R 86.6(4) . . ?
O00Y Bi07 O021 101.3(4) . . ?
O01R Bi07 Bi05 36.9(3) . . ?
O01R Bi07 O021 149.3(4) . . ?
O021 Bi07 Bi05 112.5(3) . . ?
O02N Bi07 Bi05 39.1(3) . . ?
O02N Bi07 O00Y 85.4(4) . . ?
O02N Bi07 O01R 73.8(4) . . ?
O02N Bi07 O021 77.4(4) . . ?
O01F Bi08 Bi02 39.5(3) . . ?
O01F Bi08 O02C 138.7(4) . . ?
O023 Bi08 Bi02 34.0(3) . . ?
O023 Bi08 O01F 72.6(4) . . ?
O023 Bi08 O02C 67.5(4) . . ?
O023 Bi08 O030 89.7(4) . . ?
O02C Bi08 Bi02 101.5(3) . . ?
O030 Bi08 Bi02 93.8(3) . . ?
O030 Bi08 O01F 86.5(4) . . ?
O030 Bi08 O02C 82.8(4) . . ?
Bi0C Bi09 Bi02 119.34(2) . 2_666 ?
O01T Bi09 Bi02 38.4(3) . 2_666 ?
O01T Bi09 Bi0C 96.0(3) . . ?
O01T Bi09 O01Y 147.5(4) . . ?
O01T Bi09 O020 81.2(4) . . ?
O01T Bi09 O023 70.8(4) . 2_666 ?
O01Y Bi09 Bi02 157.6(3) . 2_666 ?
O01Y Bi09 Bi0C 52.2(3) . . ?
O020 Bi09 Bi02 119.4(3) . 2_666 ?
O020 Bi09 Bi0C 45.2(3) . . ?
O020 Bi09 O01Y 71.3(4) . . ?
O023 Bi09 Bi02 34.5(3) 2_666 2_666 ?
O023 Bi09 Bi0C 116.8(3) 2_666 . ?
O023 Bi09 O01Y 125.7(4) 2_666 . ?
O023 Bi09 O020 145.3(4) 2_666 . ?
O02V Bi09 Bi02 90.5(3) . 2_666 ?
O02V Bi09 Bi0C 34.4(3) . . ?
O02V Bi09 O01T 83.3(4) . . ?
O02V Bi09 O01Y 73.0(4) . . ?
O02V Bi09 O020 74.1(4) . . ?
O02V Bi09 O023 82.4(4) . 2_666 ?
Bi0H Bi0A Bi0I 58.631(18) . 2_666 ?
Ti0O Bi0A Bi0H 69.08(6) . . ?
Ti0O Bi0A Bi0I 97.11(6) . 2_666 ?
O01M Bi0A Bi0H 116.7(3) . . ?
O01M Bi0A Bi0I 67.5(3) . 2_666 ?
O01M Bi0A Ti0O 151.0(3) . . ?
O01M Bi0A O01V 82.5(4) . . ?
O01M Bi0A O031 142.3(4) . . ?
O01M Bi0A O03G 77.1(5) . . ?
O01S Bi0A Bi0H 96.1(3) . . ?
O01S Bi0A Bi0I 50.6(3) . 2_666 ?
O01S Bi0A Ti0O 80.4(3) . . ?
O01S Bi0A O01M 70.8(4) . . ?
O01S Bi0A O01V 86.4(4) . . ?
O01S Bi0A O031 80.4(5) . . ?
O01S Bi0A O03G 109.3(4) . . ?
O01V Bi0A Bi0H 34.3(3) . . ?
O01V Bi0A Bi0I 36.4(3) . 2_666 ?
O01V Bi0A Ti0O 99.7(3) . . ?
O01V Bi0A O031 71.9(4) . . ?
O01V Bi0A O03G 148.0(5) . . ?
O031 Bi0A Bi0H 42.2(3) . . ?
O031 Bi0A Bi0I 75.6(3) . 2_666 ?
O031 Bi0A Ti0O 27.8(3) . . ?
O031 Bi0A O03G 136.8(5) . . ?
O03G Bi0A Bi0H 154.2(3) . . ?
O03G Bi0A Bi0I 143.4(4) . 2_666 ?
O03G Bi0A Ti0O 110.1(4) . . ?
O00X Bi0B Bi0F 39.0(3) . . ?
O00X Bi0B O01S 72.6(4) . . ?
O00X Bi0B O026 72.2(4) . . ?
O01F Bi0B Bi0F 100.6(3) . . ?
O01F Bi0B O00X 86.0(5) . . ?
O01F Bi0B O01S 86.8(4) . . ?
O01F Bi0B O026 78.7(4) . . ?
O01S Bi0B Bi0F 38.7(3) . . ?
O01S Bi0B O026 142.6(4) . . ?
O026 Bi0B Bi0F 110.5(3) . . ?
Bi06 Bi0C Bi09 64.317(18) . . ?
Ti0N Bi0C Bi06 98.07(6) . . ?
Ti0N Bi0C Bi09 69.35(6) . . ?
O01U Bi0C Bi06 43.8(3) . . ?
O01U Bi0C Bi09 97.3(3) . . ?
O01U Bi0C Ti0N 84.0(3) . . ?
O01U Bi0C O020 82.1(4) . . ?
O01U Bi0C O02I 82.4(4) . . ?
O01U Bi0C O02V 85.8(4) . . ?
O01U Bi0C O04Q 87.6(4) . . ?
O020 Bi0C Bi06 77.1(3) . . ?
O020 Bi0C Bi09 42.4(3) . . ?
O020 Bi0C Ti0N 28.4(3) . . ?
O020 Bi0C O04Q 146.6(4) . . ?
O02I Bi0C Bi06 66.1(3) . . ?
O02I Bi0C Bi09 103.9(3) . . ?
O02I Bi0C Ti0N 163.9(3) . . ?
O02I Bi0C O020 139.7(4) . . ?
O02I Bi0C O02V 71.9(4) . . ?
O02I Bi0C O04Q 69.0(4) . . ?
O02V Bi0C Bi06 42.7(3) . . ?
O02V Bi0C Bi09 32.9(3) . . ?
O02V Bi0C Ti0N 98.5(3) . . ?
O02V Bi0C O020 70.1(4) . . ?
O02V Bi0C O04Q 140.9(4) . . ?
O04Q Bi0C Bi06 115.8(3) . . ?
O04Q Bi0C Bi09 170.8(3) . . ?
O04Q Bi0C Ti0N 119.0(3) . . ?
O016 Bi0D Bi05 99.1(3) . . ?
O016 Bi0D O01R 86.9(5) . . ?
O016 Bi0D O02I 86.9(4) . . ?
O016 Bi0D O02Z 155.9(4) . . ?
O016 Bi0D O04Q 94.8(5) . . ?
O01R Bi0D Bi05 37.8(3) . . ?
O01R Bi0D O02Z 76.6(4) . . ?
O01R Bi0D O04Q 141.4(4) . . ?
O02I Bi0D Bi05 39.8(3) . . ?
O02I Bi0D O01R 73.8(4) . . ?
O02I Bi0D O02Z 71.8(5) . . ?
O02I Bi0D O04Q 67.9(4) . . ?
O02Z Bi0D Bi05 57.3(3) . . ?
O04Q Bi0D Bi05 104.5(3) . . ?
O04Q Bi0D O02Z 87.6(4) . . ?
Bi0G Bi0E Bi01 118.67(2) . 2_666 ?
O00Y Bi0E Bi01 38.1(3) . 2_666 ?
O00Y Bi0E Bi0G 95.8(3) . . ?
O00Y Bi0E O01D 81.6(4) . . ?
O00Y Bi0E O027 151.5(4) . . ?
O00Y Bi0E O02Y 70.6(4) . 2_666 ?
O01D Bi0E Bi01 119.6(3) . 2_666 ?
O01D Bi0E Bi0G 46.3(3) . . ?
O01D Bi0E O027 79.6(4) . . ?
O01D Bi0E O02Y 145.1(4) . 2_666 ?
O027 Bi0E Bi01 149.7(3) . 2_666 ?
O027 Bi0E Bi0G 55.8(3) . . ?
O02K Bi0E Bi01 89.6(3) . 2_666 ?
O02K Bi0E Bi0G 34.2(3) . . ?
O02K Bi0E O00Y 82.4(4) . . ?
O02K Bi0E O01D 74.9(4) . . ?
O02K Bi0E O027 72.1(4) . . ?
O02K Bi0E O02Y 80.7(4) . 2_666 ?
O02Y Bi0E Bi01 35.0(3) 2_666 2_666 ?
O02Y Bi0E Bi0G 114.8(3) 2_666 . ?
O02Y Bi0E O027 116.1(4) 2_666 . ?
O00X Bi0F Bi0B 35.1(3) . . ?
O00X Bi0F O016 62.2(4) . . ?
O00X Bi0F O01M 128.6(4) . . ?
O00X Bi0F O01U 157.3(4) . . ?
O016 Bi0F Bi0B 95.7(2) . . ?
O016 Bi0F O01U 102.0(3) . . ?
O01M Bi0F Bi0B 99.2(3) . . ?
O01M Bi0F O016 160.3(4) . . ?
O01M Bi0F O01U 62.1(4) . . ?
O01S Bi0F Bi0B 35.7(3) . . ?
O01S Bi0F O00X 66.2(4) . . ?
O01S Bi0F O016 128.3(4) . . ?
O01S Bi0F O01M 64.0(4) . . ?
O01S Bi0F O01U 125.4(4) . . ?
O01U Bi0F Bi0B 161.1(2) . . ?
O02M Bi0F Bi0B 101.4(3) . . ?
O02M Bi0F O00X 85.8(4) . . ?
O02M Bi0F O016 81.3(4) . . ?
O02M Bi0F O01M 83.2(4) . . ?
O02M Bi0F O01S 91.2(4) . . ?
O02M Bi0F O01U 75.2(4) . . ?
Bi03 Bi0G Bi0E 62.205(17) . . ?
Ti0L Bi0G Bi03 99.88(5) . . ?
Ti0L Bi0G Bi0E 65.88(5) . . ?
O00X Bi0G Bi03 65.5(3) . . ?
O00X Bi0G Bi0E 116.9(3) . . ?
O00X Bi0G Ti0L 156.6(3) . . ?
O00X Bi0G O016 72.8(4) . . ?
O00X Bi0G O01D 141.4(4) . . ?
O00X Bi0G O02K 83.0(4) . . ?
O016 Bi0G Bi03 51.8(3) . . ?
O016 Bi0G Bi0E 99.0(3) . . ?
O016 Bi0G Ti0L 83.8(3) . . ?
O016 Bi0G O01D 81.8(4) . . ?
O016 Bi0G O02K 89.4(4) . . ?
O01D Bi0G Bi03 76.0(2) . . ?
O01D Bi0G Bi0E 38.9(2) . . ?
O01D Bi0G Ti0L 29.1(2) . . ?
O02K Bi0G Bi03 38.9(3) . . ?
O02K Bi0G Bi0E 33.9(3) . . ?
O02K Bi0G Ti0L 96.8(3) . . ?
O02K Bi0G O01D 67.8(4) . . ?
Bi0I Bi0H Bi0A 62.147(19) 2_666 . ?
O01P Bi0H Bi0A 122.2(3) 2_666 . ?
O01P Bi0H Bi0I 111.3(3) 2_666 2_666 ?
O01V Bi0H Bi0A 34.7(3) . . ?
O01V Bi0H Bi0I 39.1(3) . 2_666 ?
O01V Bi0H O01P 142.6(4) . 2_666 ?
O01V Bi0H O02N 82.3(4) . 2_666 ?
O01V Bi0H O030 79.7(5) . . ?
O01V Bi0H O031 73.4(5) . . ?
O01V Bi0H O03U 70.1(6) . . ?
O02N Bi0H Bi0A 116.9(3) 2_666 . ?
O02N Bi0H Bi0I 69.3(3) 2_666 2_666 ?
O02N Bi0H O01P 111.2(4) 2_666 2_666 ?
O02N Bi0H O031 148.1(5) 2_666 . ?
O02N Bi0H O03U 117.4(7) 2_666 . ?
O030 Bi0H Bi0A 92.1(3) . . ?
O030 Bi0H Bi0I 41.3(3) . 2_666 ?
O030 Bi0H O01P 71.4(4) . 2_666 ?
O030 Bi0H O02N 74.6(4) . 2_666 ?
O030 Bi0H O031 80.9(4) . . ?
O030 Bi0H O03U 144.7(5) . . ?
O031 Bi0H Bi0A 43.4(3) . . ?
O031 Bi0H Bi0I 78.8(3) . 2_666 ?
O031 Bi0H O01P 79.0(4) . 2_666 ?
O031 Bi0H O03U 73.5(6) . . ?
O03U Bi0H Bi0A 52.6(4) . . ?
O03U Bi0H Bi0I 108.7(5) . 2_666 ?
O03U Bi0H O01P 125.0(7) . 2_666 ?
Bi0H Bi0I Bi0A 59.222(18) 2_666 2_666 ?
O010 Bi0I Bi0A 148.9(3) . 2_666 ?
O010 Bi0I Bi0H 93.0(3) . 2_666 ?
O010 Bi0I O01B 73.8(4) . 2_666 ?
O010 Bi0I O01V 115.0(4) . 2_666 ?
O010 Bi0I O02L 77.2(4) . 2_666 ?
O010 Bi0I O02M 115.4(4) . 2_666 ?
O010 Bi0I O030 76.9(4) . 2_666 ?
O01B Bi0I Bi0A 136.4(2) 2_666 2_666 ?
O01B Bi0I Bi0H 140.5(2) 2_666 2_666 ?
O01V Bi0I Bi0A 34.0(3) 2_666 2_666 ?
O01V Bi0I Bi0H 35.9(3) 2_666 2_666 ?
O01V Bi0I O01B 168.2(4) 2_666 2_666 ?
O01V Bi0I O02M 111.1(4) 2_666 2_666 ?
O01V Bi0I O030 71.9(4) 2_666 2_666 ?
O02L Bi0I Bi0A 92.0(3) 2_666 2_666 ?
O02L Bi0I Bi0H 97.8(3) 2_666 2_666 ?
O02L Bi0I O01B 114.4(4) 2_666 2_666 ?
O02L Bi0I O01V 76.2(4) 2_666 2_666 ?
O02L Bi0I O02M 72.7(4) 2_666 2_666 ?
O02L Bi0I O030 124.4(4) 2_666 2_666 ?
O02M Bi0I Bi0A 88.1(2) 2_666 2_666 ?
O02M Bi0I Bi0H 146.1(2) 2_666 2_666 ?
O02M Bi0I O01B 69.3(3) 2_666 2_666 ?
O030 Bi0I Bi0A 86.0(3) 2_666 2_666 ?
O030 Bi0I Bi0H 36.6(3) 2_666 2_666 ?
O030 Bi0I O01B 103.9(4) 2_666 2_666 ?
O030 Bi0I O02M 162.0(4) 2_666 2_666 ?
O01M Bi0J O01U 77.5(4) . . ?
O01M Bi0J O01W 85.2(5) . . ?
O01M Bi0J O02O 78.6(4) . . ?
O01U Bi0J O02O 148.6(4) . . ?
O01W Bi0J O01U 81.9(4) . . ?
O01W Bi0J O02O 76.2(4) . . ?
O011 Ti0K O012 169.8(5) . . ?
O011 Ti0K O018 84.9(5) . . ?
O011 Ti0K O01G 98.6(6) . . ?
O011 Ti0K O02B 89.3(6) . . ?
O012 Ti0K O018 85.0(5) . . ?
O012 Ti0K O01G 81.0(5) . . ?
O018 Ti0K O01G 81.5(5) . . ?
O01C Ti0K O011 96.4(6) . . ?
O01C Ti0K O012 83.5(6) . . ?
O01C Ti0K O018 95.5(5) . . ?
O01C Ti0K O01G 164.4(6) . . ?
O01C Ti0K O02B 100.4(5) . . ?
O02B Ti0K O012 100.8(6) . . ?
O02B Ti0K O018 163.6(5) . . ?
O02B Ti0K O01G 84.2(5) . . ?
Ti0M Ti0L Bi0G 107.96(12) . . ?
O00U Ti0L Bi0G 137.1(4) . . ?
O00U Ti0L Ti0M 37.5(4) . . ?
O00U Ti0L O00V 75.6(6) . . ?
O00U Ti0L O019 79.8(5) . . ?
O00V Ti0L Bi0G 81.1(4) . . ?
O00V Ti0L Ti0M 39.0(4) . . ?
O00V Ti0L O019 79.9(5) . . ?
O014 Ti0L Bi0G 118.7(4) . . ?
O014 Ti0L Ti0M 129.0(4) . . ?
O014 Ti0L O00U 91.8(6) . . ?
O014 Ti0L O00V 159.0(6) . . ?
O014 Ti0L O019 81.4(5) . . ?
O014 Ti0L O01E 100.4(5) . . ?
O019 Ti0L Bi0G 130.7(4) . . ?
O019 Ti0L Ti0M 83.6(3) . . ?
O01D Ti0L Bi0G 46.5(4) . . ?
O01D Ti0L Ti0M 101.8(4) . . ?
O01D Ti0L O00U 105.3(5) . . ?
O01D Ti0L O00V 103.4(5) . . ?
O01D Ti0L O014 96.0(5) . . ?
O01D Ti0L O019 174.4(5) . . ?
O01D Ti0L O01E 94.2(5) . . ?
O01E Ti0L Bi0G 52.2(4) . . ?
O01E Ti0L Ti0M 125.0(4) . . ?
O01E Ti0L O00U 155.8(5) . . ?
O01E Ti0L O00V 86.2(5) . . ?
O01E Ti0L O019 81.5(5) . . ?
O00U Ti0M Ti0L 36.4(4) . . ?
O00U Ti0M O00V 72.7(5) . . ?
O00U Ti0M O00Z 88.6(5) . . ?
O00V Ti0M Ti0L 37.1(4) . . ?
O00W Ti0M Ti0L 130.0(4) . . ?
O00W Ti0M O00U 166.2(6) . . ?
O00W Ti0M O00V 94.5(6) . . ?
O00W Ti0M O00Z 83.8(5) . . ?
O00Z Ti0M Ti0L 76.0(3) . . ?
O00Z Ti0M O00V 78.4(5) . . ?
O015 Ti0M Ti0L 122.7(4) . . ?
O015 Ti0M O00U 89.3(6) . . ?
O015 Ti0M O00V 158.6(5) . . ?
O015 Ti0M O00W 102.1(6) . . ?
O015 Ti0M O00Z 89.9(6) . . ?
O01Q Ti0M Ti0L 104.4(5) . . ?
O01Q Ti0M O00U 97.2(6) . . ?
O01Q Ti0M O00V 96.1(6) . . ?
O01Q Ti0M O00W 89.0(7) . . ?
O01Q Ti0M O00Z 170.6(7) . . ?
O01Q Ti0M O015 97.6(7) . . ?
Ti0S Ti0N Bi0C 109.31(12) . . ?
O013 Ti0N Bi0C 86.2(4) . . ?
O013 Ti0N Ti0S 39.2(4) . . ?
O013 Ti0N O025 78.5(5) . . ?
O01J Ti0N Bi0C 54.1(4) . . ?
O01J Ti0N Ti0S 125.6(4) . . ?
O01J Ti0N O013 86.4(6) . . ?
O01J Ti0N O01K 99.8(6) . . ?
O01J Ti0N O01N 157.0(5) . . ?
O01J Ti0N O025 82.1(5) . . ?
O01K Ti0N Bi0C 115.6(4) . . ?
O01K Ti0N Ti0S 129.4(4) . . ?
O01K Ti0N O013 156.9(5) . . ?
O01K Ti0N O01N 92.3(6) . . ?
O01K Ti0N O025 80.3(5) . . ?
O01N Ti0N Bi0C 136.0(4) . . ?
O01N Ti0N Ti0S 37.4(4) . . ?
O01N Ti0N O013 75.2(6) . . ?
O01N Ti0N O025 80.8(5) . . ?
O020 Ti0N Bi0C 44.2(4) . . ?
O020 Ti0N Ti0S 103.2(4) . . ?
O020 Ti0N O013 108.3(6) . . ?
O020 Ti0N O01J 93.9(5) . . ?
O020 Ti0N O01K 93.6(6) . . ?
O020 Ti0N O01N 104.8(6) . . ?
O020 Ti0N O025 172.0(6) . . ?
O025 Ti0N Bi0C 134.4(3) . . ?
O025 Ti0N Ti0S 84.7(4) . . ?
Ti00 Ti0O Bi0A 107.38(18) . . ?
O024 Ti0O Bi0A 115.5(5) . . ?
O024 Ti0O Ti00 131.0(5) . . ?
O024 Ti0O O02E 92.1(7) . . ?
O024 Ti0O O02S 100.3(6) . . ?
O024 Ti0O O033 160.0(6) . . ?
O024 Ti0O O036 82.5(6) . . ?
O02E Ti0O Bi0A 136.0(6) . . ?
O02E Ti0O Ti00 39.2(5) . . ?
O02E Ti0O O033 76.8(7) . . ?
O02E Ti0O O036 81.3(7) . . ?
O02S Ti0O Bi0A 54.6(4) . . ?
O02S Ti0O Ti00 124.0(4) . . ?
O02S Ti0O O02E 156.5(6) . . ?
O02S Ti0O O033 85.2(6) . . ?
O02S Ti0O O036 80.6(7) . . ?
O031 Ti0O Bi0A 42.1(5) . . ?
O031 Ti0O Ti00 102.2(5) . . ?
O031 Ti0O O024 94.7(6) . . ?
O031 Ti0O O02E 106.1(7) . . ?
O031 Ti0O O02S 92.8(7) . . ?
O031 Ti0O O033 104.2(7) . . ?
O031 Ti0O O036 172.2(8) . . ?
O033 Ti0O Bi0A 83.4(5) . . ?
O033 Ti0O Ti00 38.8(5) . . ?
O033 Ti0O O036 79.5(6) . . ?
O036 Ti0O Bi0A 133.1(5) . . ?
O036 Ti0O Ti00 85.1(6) . . ?
O01I Ti0P O01L 99.2(6) . . ?
O01I Ti0P O01X 166.5(6) . . ?
O01I Ti0P O02X 84.6(6) . . ?
O01L Ti0P O01X 83.5(6) . . ?
O01L Ti0P O02X 84.1(6) . . ?
O01X Ti0P O02X 82.5(6) . . ?
O029 Ti0P O01I 91.7(6) . . ?
O029 Ti0P O01L 169.1(6) . . ?
O029 Ti0P O01X 85.9(6) . . ?
O029 Ti0P O02X 97.3(6) . . ?
O02D Ti0P O01I 98.3(7) . . ?
O02D Ti0P O01L 84.0(6) . . ?
O02D Ti0P O01X 95.2(6) . . ?
O02D Ti0P O029 94.3(7) . . ?
O02D Ti0P O02X 168.0(6) . . ?
O01O Ti0Q O028 91.7(7) . . ?
O01O Ti0Q O02G 168.2(6) . . ?
O01O Ti0Q O02J 85.2(6) . . ?
O01O Ti0Q O034 100.6(7) . . ?
O028 Ti0Q O02G 84.2(6) . . ?
O028 Ti0Q O02J 96.5(6) . . ?
O028 Ti0Q O034 167.5(7) . . ?
O02G Ti0Q O02J 84.3(5) . . ?
O02P Ti0Q O01O 96.0(7) . . ?
O02P Ti0Q O028 95.3(7) . . ?
O02P Ti0Q O02G 95.4(6) . . ?
O02P Ti0Q O02J 168.1(6) . . ?
O02P Ti0Q O034 85.0(6) . . ?
O034 Ti0Q O02G 83.4(6) . . ?
O034 Ti0Q O02J 83.2(6) . . ?
O01A Ti0R O02F 169.5(6) . . ?
O01A Ti0R O02H 85.8(5) . . ?
O01A Ti0R O02Q 97.4(6) . . ?
O01A Ti0R O02R 96.6(6) . . ?
O01A Ti0R O02W 90.9(7) . . ?
O02F Ti0R O02H 85.3(5) . . ?
O02Q Ti0R O02F 92.5(6) . . ?
O02Q Ti0R O02H 167.4(6) . . ?
O02Q Ti0R O02R 84.1(5) . . ?
O02R Ti0R O02F 87.8(6) . . ?
O02R Ti0R O02H 83.4(5) . . ?
O02W Ti0R O02F 84.8(6) . . ?
O02W Ti0R O02H 97.6(6) . . ?
O02W Ti0R O02Q 94.5(6) . . ?
O02W Ti0R O02R 172.4(7) . . ?
O013 Ti0S Ti0N 37.4(4) . . ?
O013 Ti0S O02T 79.7(5) . . ?
O01N Ti0S Ti0N 36.4(4) . . ?
O01N Ti0S O013 72.5(5) . . ?
O01N Ti0S O02T 89.9(5) . . ?
O02A Ti0S Ti0N 125.8(5) . . ?
O02A Ti0S O013 89.9(6) . . ?
O02A Ti0S O01N 162.1(6) . . ?
O02A Ti0S O02T 83.4(6) . . ?
O02T Ti0S Ti0N 76.3(4) . . ?
O02U Ti0S Ti0N 124.0(6) . . ?
O02U Ti0S O013 160.2(7) . . ?
O02U Ti0S O01N 91.2(7) . . ?
O02U Ti0S O02A 105.2(7) . . ?
O02U Ti0S O02T 89.4(7) . . ?
O02U Ti0S O039 95.5(10) . . ?
O039 Ti0S Ti0N 106.3(6) . . ?
O039 Ti0S O013 97.5(8) . . ?
O039 Ti0S O01N 96.9(7) . . ?
O039 Ti0S O02A 88.6(8) . . ?
O039 Ti0S O02T 171.5(8) . . ?
O02E Ti00 Ti0O 37.0(5) . . ?
O02E Ti00 O10 87.8(8) . . ?
O033 Ti00 Ti0O 38.6(4) . . ?
O033 Ti00 O02E 74.4(7) . . ?
O033 Ti00 O10 82.6(10) . . ?
O050 Ti00 Ti0O 123.9(13) . . ?
O050 Ti00 O02E 87.3(14) . . ?
O050 Ti00 O033 161.2(17) . . ?
O050 Ti00 O069 79(3) . . ?
O050 Ti00 O10 101(3) . . ?
O050 Ti00 O14 102.9(17) . . ?
O069 Ti00 Ti0O 114.3(16) . . ?
O069 Ti00 O02E 105.7(17) . . ?
O069 Ti00 O033 101.6(16) . . ?
O069 Ti00 O10 166.4(17) . . ?
O069 Ti00 O14 85.9(18) . . ?
O10 Ti00 Ti0O 77.0(7) . . ?
O14 Ti00 Ti0O 131.0(9) . . ?
O14 Ti00 O02E 165.9(10) . . ?
O14 Ti00 O033 95.9(10) . . ?
O14 Ti00 O10 80.8(11) . . ?
Ti0L O00U Ti0M 106.1(6) . . ?
C037 O00U Ti0L 118.7(10) . . ?
C037 O00U Ti0M 130.6(10) . . ?
Ti0L O00V Ti0M 103.8(6) . . ?
C04E O00V Ti0L 123.2(11) . . ?
C04E O00V Ti0M 126.6(11) . . ?
C032 O00W Ti0M 133.5(12) . . ?
Bi0B O00X Bi0F 105.8(5) . . ?
Bi0B O00X Bi0G 125.6(5) . . ?
Bi0G O00X Bi0F 115.2(5) . . ?
Bi01 O00Y Bi03 93.1(4) 2_666 . ?
Bi07 O00Y Bi01 124.6(5) . 2_666 ?
Bi07 O00Y Bi03 113.0(4) . . ?
Bi07 O00Y Bi0E 117.2(5) . . ?
Bi0E O00Y Bi01 106.2(4) . 2_666 ?
Bi0E O00Y Bi03 96.9(4) . . ?
C03N O00Z Ti0M 124.4(12) . . ?
Bi05 O010 Bi03 110.3(4) . . ?
Bi05 O010 Bi06 113.6(4) . . ?
Bi05 O010 Bi0I 115.0(4) . . ?
Bi06 O010 Bi03 102.0(4) . . ?
Bi0I O010 Bi03 102.2(4) . . ?
Bi0I O010 Bi06 112.3(4) . . ?
C03D O011 Ti0K 133.1(11) . . ?
Ti0K O012 Bi04 129.9(5) . . ?
C051 O012 Bi04 90.3(11) . . ?
C051 O012 Ti0K 130.5(12) . . ?
Ti0N O013 Ti0S 103.4(6) . . ?
C05C O013 Ti0N 123.2(12) . . ?
C05C O013 Ti0S 128.6(11) . . ?
C048 O014 Ti0L 125.3(11) . . ?
C03P O015 Ti0M 133.1(13) . . ?
Bi0D O016 Bi0F 119.4(4) . . ?
Bi0D O016 Bi0G 130.0(5) . . ?
Bi0G O016 Bi0F 104.7(4) . . ?
C04I O018 Ti0K 133.9(11) . . ?
C03A O019 Ti0L 116.4(11) . . ?
C03A O019 C03I 113.5(15) . . ?
C03I O019 Ti0L 120.1(12) . . ?
C035 O01A Ti0R 126.3(12) . . ?
Bi02 O01B Bi03 115.5(5) . . ?
Bi02 O01B Bi06 111.3(4) . 2_666 ?
Bi02 O01B Bi0I 112.9(5) . 2_666 ?
Bi03 O01B Bi06 109.6(4) . 2_666 ?
Bi03 O01B Bi0I 107.4(4) . 2_666 ?
Bi06 O01B Bi0I 98.8(4) 2_666 2_666 ?
C03M O01C Ti0K 133.3(12) . . ?
Bi0E O01D Bi0G 94.8(4) . . ?
Ti0L O01D Bi0E 146.8(6) . . ?
Ti0L O01D Bi0G 104.4(5) . . ?
C03F O01E Ti0L 129.2(10) . . ?
Bi08 O01F Bi02 103.7(4) . . ?
Bi0B O01F Bi02 121.3(6) . . ?
Bi0B O01F Bi08 131.4(6) . . ?
C055 O01G Ti0K 130.1(11) . . ?
C051 O01H Bi04 100.7(11) . . ?
C05S O01I Ti0P 130.3(14) . . ?
C054 O01J Ti0N 126.3(10) . . ?
C04U O01K Ti0N 126.0(12) . . ?
C03H O01L Ti0P 131.2(12) . . ?
Bi0A O01M Bi0F 107.8(5) . . ?
Bi0J O01M Bi0A 129.1(6) . . ?
Bi0J O01M Bi0F 111.6(5) . . ?
Ti0N O01N Ti0S 106.2(6) . . ?
C04W O01N Ti0N 119.1(11) . . ?
C04W O01N Ti0S 130.3(11) . . ?
C03Z O01O Ti0Q 127.0(12) . . ?
C05B O01P Bi0H 102.5(12) . 2_666 ?
C43 O01Q Ti0M 139.8(18) . . ?
Bi07 O01R Bi05 108.5(5) . . ?
Bi0D O01R Bi05 107.4(5) . . ?
Bi0D O01R Bi07 137.5(6) . . ?
Bi0A O01S Bi0F 112.6(5) . . ?
Bi0B O01S Bi0A 133.5(6) . . ?
Bi0B O01S Bi0F 105.6(5) . . ?
Bi04 O01T Bi02 124.8(5) . 2_666 ?
Bi04 O01T Bi09 119.4(5) . . ?
Bi09 O01T Bi02 106.6(4) . 2_666 ?
Bi06 O01U Bi0F 92.5(3) . . ?
Bi0C O01U Bi06 100.8(4) . . ?
Bi0C O01U Bi0F 124.0(4) . . ?
Bi0C O01U Bi0J 127.0(5) . . ?
Bi0J O01U Bi06 108.3(4) . . ?
Bi0J O01U Bi0F 98.3(4) . . ?
Bi0A O01V Bi01 111.6(4) . . ?
Bi0A O01V Bi0I 109.6(5) . 2_666 ?
Bi0H O01V Bi01 120.9(5) . . ?
Bi0H O01V Bi0A 111.0(5) . . ?
Bi0H O01V Bi0I 105.0(5) . 2_666 ?
Bi0I O01V Bi01 97.2(4) 2_666 . ?
Bi01 O01W Bi06 98.3(4) . . ?
Bi04 O01W Bi01 100.5(5) . . ?
Bi04 O01W Bi06 104.8(4) . . ?
Bi0J O01W Bi01 120.0(6) . . ?
Bi0J O01W Bi04 126.3(5) . . ?
Bi0J O01W Bi06 102.6(5) . . ?
C05B O01X Ti0P 133.7(13) . . ?
C067 O01Y Bi09 117.9(13) . . ?
Bi09 O020 Bi0C 92.4(4) . . ?
Ti0N O020 Bi09 150.4(7) . . ?
Ti0N O020 Bi0C 107.4(5) . . ?
C03H O021 Bi07 99.1(11) . . ?
Bi02 O023 Bi09 109.8(5) . 2_666 ?
Bi08 O023 Bi02 112.9(5) . . ?
Bi08 O023 Bi09 135.3(6) . 2_666 ?
C05R O024 Ti0O 123.7(18) . . ?
C04C O025 Ti0N 121.0(11) . . ?
C04F O025 Ti0N 117.4(11) . . ?
C04F O025 C04C 112.3(14) . . ?
C04Y O026 Bi0B 112.1(12) . . ?
C03N O027 Bi0E 108.1(12) . . ?
C05P O028 Ti0Q 136.8(11) . . ?
C045 O029 Ti0P 130.7(12) . . ?
C042 O02A Ti0S 126.1(11) . . ?
C04M O02B Ti0K 127.8(12) . . ?
C044 O02C Bi08 141.4(11) . . ?
C04G O02D Ti0P 135.1(14) . . ?
Ti0O O02E Ti00 103.9(8) . . ?
C05E O02E Ti0O 114.4(18) . . ?
C05E O02E Ti00 135.7(15) . . ?
C03Y O02F Ti0R 130.0(13) . . ?
C04A O02G Ti0Q 129.4(10) . . ?
C057 O02H Ti0R 129.0(12) . . ?
Bi0C O02I Bi05 114.7(5) . . ?
Bi0D O02I Bi05 104.9(5) . . ?
Bi0D O02I Bi0C 127.0(5) . . ?
C04H O02J Ti0Q 128.9(12) . . ?
Bi03 O02K Bi02 94.9(4) . . ?
Bi0E O02K Bi02 119.3(5) . . ?
Bi0E O02K Bi03 111.5(5) . . ?
Bi0E O02K Bi0G 111.9(5) . . ?
Bi0G O02K Bi02 112.3(4) . . ?
Bi0G O02K Bi03 104.8(5) . . ?
Bi01 O02L Bi03 110.2(4) . 2_666 ?
Bi01 O02L Bi06 108.7(4) . . ?
Bi01 O02L Bi0I 116.0(5) . 2_666 ?
Bi03 O02L Bi06 103.9(4) 2_666 . ?
Bi0I O02L Bi03 109.6(4) 2_666 2_666 ?
Bi0I O02L Bi06 107.8(4) 2_666 . ?
Bi03 O02M Bi0I 103.7(4) . 2_666 ?
Bi06 O02M Bi03 109.9(5) . . ?
Bi06 O02M Bi0I 106.6(4) . 2_666 ?
Bi0F O02M Bi03 113.5(4) . . ?
Bi0F O02M Bi06 116.3(5) . . ?
Bi0F O02M Bi0I 105.7(5) . 2_666 ?
Bi07 O02N Bi05 106.1(5) . . ?
Bi07 O02N Bi0H 135.1(6) . 2_666 ?
Bi0H O02N Bi05 113.8(5) 2_666 . ?
C055 O02O Bi0J 123.5(13) . . ?
C44 O02P Ti0Q 135.5(12) . . ?
C04Z O02Q Ti0R 137.1(13) . . ?
C04Y O02R Ti0R 136.6(11) . . ?
C05H O02S Ti0O 132.7(12) . . ?
C067 O02T Ti0S 120.4(11) . . ?
C46 O02U Ti0S 133.7(15) . . ?
Bi06 O02V Bi05 95.1(4) . . ?
Bi09 O02V Bi05 130.0(5) . . ?
Bi09 O02V Bi06 112.8(5) . . ?
Bi09 O02V Bi0C 112.7(5) . . ?
Bi0C O02V Bi05 101.5(4) . . ?
Bi0C O02V Bi06 99.8(5) . . ?
C049 O02W Ti0R 131.9(13) . . ?
C068 O02X Ti0P 133.0(14) . . ?
Bi01 O02Y Bi0E 106.7(5) . 2_666 ?
Bi04 O02Y Bi01 109.0(5) . . ?
Bi04 O02Y Bi0E 139.3(6) . 2_666 ?
C068 O02Z Bi0D 124.0(13) . . ?
Bi08 O030 Bi05 119.3(5) . 2_666 ?
Bi08 O030 Bi0H 120.0(6) . . ?
Bi08 O030 Bi0I 116.7(5) . 2_666 ?
Bi0H O030 Bi05 101.4(4) . 2_666 ?
Bi0H O030 Bi0I 102.1(4) . 2_666 ?
Bi0I O030 Bi05 92.7(4) 2_666 2_666 ?
Bi0H O031 Bi0A 94.4(5) . . ?
Ti0O O031 Bi0A 110.1(7) . . ?
Ti0O O031 Bi0H 149.7(8) . . ?
O00W C032 C03C 119.0(18) . . ?
O00W C032 C03S 123.6(18) . . ?
C03S C032 C03C 117(2) . . ?
Ti0O O033 Ti00 102.6(7) . . ?
C23 O033 Ti0O 121.2(15) . . ?
C23 O033 Ti00 130.0(15) . . ?
C06G O034 Ti0Q 134.9(13) . . ?
O01A C035 C03O 121.6(16) . . ?
O01A C035 C05Z 119.0(18) . . ?
C05Z C035 C03O 119.2(19) . . ?
C31 O036 Ti0O 122.1(14) . . ?
C27 O036 Ti0O 116.6(16) . . ?
C27 O036 C31 113(2) . . ?
O00U C037 H03A 108.7 . . ?
O00U C037 H03B 108.7 . . ?
O00U C037 C03J 114.0(16) . . ?
H03A C037 H03B 107.6 . . ?
C03J C037 H03A 108.7 . . ?
C03J C037 H03B 108.7 . . ?
C36 O039 Ti0S 136.1(18) . . ?
O019 C03A H03C 109.2 . . ?
O019 C03A H03D 109.2 . . ?
O019 C03A C03J 112.0(14) . . ?
H03C C03A H03D 107.9 . . ?
C03J C03A H03C 109.2 . . ?
C03J C03A H03D 109.2 . . ?
C03E C03B H03E 119.3 . . ?
C03W C03B H03E 119.3 . . ?
C03W C03B C03E 121.4(19) . . ?
C032 C03C H03F 119.9 . . ?
C03L C03C C032 120(2) . . ?
C03L C03C H03F 119.9 . . ?
O011 C03D C043 121.0(18) . . ?
O011 C03D C04V 122.9(16) . . ?
C04V C03D C043 116.0(19) . . ?
C03B C03E H03G 120.3 . . ?
C03B C03E C03M 119.4(19) . . ?
C03M C03E H03G 120.3 . . ?
O01E C03F H03H 110.1 . . ?
O01E C03F H03I 110.1 . . ?
O01E C03F C04S 107.8(13) . . ?
H03H C03F H03I 108.5 . . ?
C04S C03F H03H 110.1 . . ?
C04S C03F H03I 110.1 . . ?
C06G O03G Bi0A 131.1(12) . . ?
O01L C03H C03R 116.5(17) . . ?
O021 C03H O01L 120.2(16) . . ?
O021 C03H C03R 123.2(18) . . ?
O019 C03I H03J 109.8 . . ?
O019 C03I H03K 109.8 . . ?
O019 C03I C04S 109.4(16) . . ?
H03J C03I H03K 108.3 . . ?
C04S C03I H03J 109.8 . . ?
C04S C03I H03K 109.8 . . ?
C037 C03J C03A 108.0(17) . . ?
C037 C03J C048 110.4(15) . . ?
C03A C03J C048 108.5(16) . . ?
C04K C03J C037 110.6(16) . . ?
C04K C03J C03A 107.4(15) . . ?
C04K C03J C048 111.8(17) . . ?
C041 C03K H03L 120.4 . . ?
C041 C03K C04X 119(2) . . ?
C04X C03K H03L 120.4 . . ?
C03C C03L H03M 118.4 . . ?
C03C C03L C063 123(2) . . ?
C063 C03L H03M 118.4 . . ?
O01C C03M C03E 118.1(18) . . ?
O01C C03M C04R 121.7(16) . . ?
C04R C03M C03E 120.2(18) . . ?
O00Z C03N O027 121.5(18) . . ?
O00Z C03N C03S 119.0(19) . . ?
O027 C03N C03S 119.4(18) . . ?
C035 C03O C057 124.2(17) . . ?
C035 C03O C060 118.6(17) . . ?
C060 C03O C057 117.2(17) . . ?
O015 C03P H03N 109.5 . . ?
O015 C03P H03O 109.5 . . ?
O015 C03P H03P 109.5 . . ?
H03N C03P H03O 109.5 . . ?
H03N C03P H03P 109.5 . . ?
H03O C03P H03P 109.5 . . ?
C04D C03Q H03Q 122.0 . . ?
C052 C03Q H03Q 122.0 . . ?
C052 C03Q C04D 116.1(19) . . ?
C046 C03R C03H 118.6(19) . . ?
C046 C03R C04G 119(2) . . ?
C04G C03R C03H 122.2(18) . . ?
C032 C03S C03N 120(2) . . ?
C03V C03S C032 123.0(18) . . ?
C03V C03S C03N 116.8(18) . . ?
C04J C03T H03T 119.9 . . ?
C04J C03T C04N 120(2) . . ?
C04N C03T H03T 119.9 . . ?
C52 O03U Bi0H 111(3) . . ?
C03S C03V H03V 118.9 . . ?
C03S C03V C063 122(2) . . ?
C063 C03V H03V 118.9 . . ?
C03B C03W H03W 120.5 . . ?
C03B C03W C03X 119.1(19) . . ?
C03X C03W H03W 120.5 . . ?
C03W C03X H03X 120.0 . . ?
C03W C03X C04R 120(2) . . ?
C04R C03X H03X 120.0 . . ?
O02F C03Y O038 118.8(19) . . ?
O02F C03Y C05X 122(2) . . ?
O038 C03Y C05X 119.1(19) . . ?
O01O C03Z C05K 121.9(16) . . ?
O01O C03Z C05N 120.4(17) . . ?
C05N C03Z C05K 117.7(17) . . ?
C04G C040 H040 120.3 . . ?
C05L C040 H040 120.3 . . ?
C05L C040 C04G 119(2) . . ?
C03K C041 H041 118.6 . . ?
C03K C041 C04V 123(2) . . ?
C04V C041 H041 118.6 . . ?
C03D C043 H043 118.7 . . ?
C04X C043 C03D 123(2) . . ?
C04X C043 H043 118.7 . . ?
O02C C044 H044 116.5 . . ?
N05M C044 O02C 127(2) . . ?
N05M C044 H044 116.5 . . ?
O029 C045 C7 120.6(19) . . ?
C066 C045 O029 115(2) . . ?
C066 C045 C7 124(2) . . ?
C03R C046 H046 119.3 . . ?
C05J C046 C03R 121(2) . . ?
C05J C046 H046 119.3 . . ?
H04A C047 H04B 109.5 . . ?
H04A C047 H04C 109.5 . . ?
H04B C047 H04C 109.5 . . ?
C04K C047 H04A 109.5 . . ?
C04K C047 H04B 109.5 . . ?
C04K C047 H04C 109.5 . . ?
O014 C048 C03J 114.7(14) . . ?
O014 C048 H04D 108.6 . . ?
O014 C048 H04E 108.6 . . ?
C03J C048 H04D 108.6 . . ?
C03J C048 H04E 108.6 . . ?
H04D C048 H04E 107.6 . . ?
O02W C049 C05X 121.4(17) . . ?
O02W C049 C50 115(2) . . ?
C50 C049 C05X 123(2) . . ?
O02G C04A O04Q 115.7(14) . . ?
O02G C04A C06C 125.4(13) . . ?
O04Q C04A C06C 118.5(13) . . ?
C04Z C04B H04F 120.4 . . ?
C04Z C04B C059 119(2) . . ?
C059 C04B H04F 120.4 . . ?
O025 C04C H04G 109.7 . . ?
O025 C04C H04H 109.7 . . ?
O025 C04C C05V 109.6(15) . . ?
H04G C04C H04H 108.2 . . ?
C05V C04C H04G 109.7 . . ?
C05V C04C H04H 109.7 . . ?
C03Q C04D H04I 119.0 . . ?
C05N C04D C03Q 122(2) . . ?
C05N C04D H04I 119.0 . . ?
O00V C04E H04J 109.4 . . ?
O00V C04E H04K 109.4 . . ?
O00V C04E C04S 111.3(15) . . ?
H04J C04E H04K 108.0 . . ?
C04S C04E H04J 109.4 . . ?
C04S C04E H04K 109.4 . . ?
O025 C04F H04L 109.6 . . ?
O025 C04F H04M 109.6 . . ?
O025 C04F C05W 110.4(15) . . ?
H04L C04F H04M 108.1 . . ?
C05W C04F H04L 109.6 . . ?
C05W C04F H04M 109.6 . . ?
O02D C04G C03R 122.2(19) . . ?
O02D C04G C040 119(2) . . ?
C03R C04G C040 119(2) . . ?
O01Z C04H C05K 115.1(16) . . ?
O02J C04H O01Z 123.8(15) . . ?
O02J C04H C05K 121.0(16) . . ?
O017 C04I O018 121.4(17) . . ?
O017 C04I C04V 119.2(17) . . ?
O018 C04I C04V 119.4(15) . . ?
C03T C04J H04N 120.1 . . ?
C059 C04J C03T 120(2) . . ?
C059 C04J H04N 120.1 . . ?
C03J C04K H04O 108.5 . . ?
C03J C04K H04P 108.5 . . ?
C047 C04K C03J 115.2(19) . . ?
C047 C04K H04O 108.5 . . ?
C047 C04K H04P 108.5 . . ?
H04O C04K H04P 107.5 . . ?
O02B C04M C056 121.2(16) . . ?
O02B C04M C062 120.2(18) . . ?
C062 C04M C056 118.6(18) . . ?
C03T C04N C04Y 116(2) . . ?
C03T C04N C04Z 119(2) . . ?
C04Z C04N C04Y 124.1(18) . . ?
H04Q C04O H04R 107.3 . . ?
C05V C04O H04Q 108.1 . . ?
C05V C04O H04R 108.1 . . ?
C1AA C04O H04Q 108.1 . . ?
C1AA C04O H04R 108.1 . . ?
C1AA C04O C05V 117(2) . . ?
C2AA N04P C39 122(4) . . ?
C2AA N04P C57 117(3) . . ?
C39 N04P C57 120(3) . . ?
Bi0C O04Q Bi0D 92.7(4) . . ?
C04A O04Q Bi0C 147.0(11) . . ?
C04A O04Q Bi0D 115.3(10) . . ?
C03M C04R C03X 119.6(17) . . ?
C03M C04R C051 124.1(17) . . ?
C03X C04R C051 116.2(19) . . ?
C03I C04S C03F 111.5(16) . . ?
C03I C04S C04E 111.4(17) . . ?
C03I C04S C4 109.0(16) . . ?
C04E C04S C03F 111.4(15) . . ?
C4 C04S C03F 104.1(16) . . ?
C4 C04S C04E 109.2(17) . . ?
O01K C04U H04S 109.4 . . ?
O01K C04U H04T 109.4 . . ?
O01K C04U C05W 111.1(16) . . ?
H04S C04U H04T 108.0 . . ?
C05W C04U H04S 109.4 . . ?
C05W C04U H04T 109.4 . . ?
C03D C04V C04I 121.8(17) . . ?
C041 C04V C03D 119.2(18) . . ?
C041 C04V C04I 119.1(17) . . ?
O01N C04W H04U 109.2 . . ?
O01N C04W H04V 109.2 . . ?
O01N C04W C05W 112.2(15) . . ?
H04U C04W H04V 107.9 . . ?
C05W C04W H04U 109.2 . . ?
C05W C04W H04V 109.2 . . ?
C03K C04X H04X 120.0 . . ?
C043 C04X C03K 120(2) . . ?
C043 C04X H04X 120.0 . . ?
O026 C04Y O02R 120.6(15) . . ?
O026 C04Y C04N 122.8(18) . . ?
O02R C04Y C04N 116.5(16) . . ?
O02Q C04Z C04B 119.2(19) . . ?
O02Q C04Z C04N 121.1(18) . . ?
C04B C04Z C04N 120(2) . . ?
C75 O050 Ti00 123(7) . . ?
O012 C051 C04R 115.6(17) . . ?
O01H C051 O012 120.1(17) . . ?
O01H C051 C04R 124.3(17) . . ?
C03Q C052 H052 118.5 . . ?
C05K C052 C03Q 123.0(18) . . ?
C05K C052 H052 118.5 . . ?
O01J C054 H05A 109.0 . . ?
O01J C054 H05B 109.0 . . ?
O01J C054 C05V 113.1(14) . . ?
H05A C054 H05B 107.8 . . ?
C05V C054 H05A 109.0 . . ?
C05V C054 H05B 109.0 . . ?
O01G C055 C056 120.1(15) . . ?
O02O C055 O01G 122.2(16) . . ?
O02O C055 C056 117.6(14) . . ?
C04M C056 C055 121.7(16) . . ?
C05O C056 C04M 118.8(17) . . ?
C05O C056 C055 119.4(16) . . ?
O022 C057 O02H 119.4(17) . . ?
O022 C057 C03O 122.2(18) . . ?
O02H C057 C03O 118.3(17) . . ?
C05D C058 H058 120.8 . . ?
C05D C058 C05O 118.4(19) . . ?
C05O C058 H058 120.8 . . ?
C04B C059 H059 119.1 . . ?
C04J C059 C04B 122(2) . . ?
C04J C059 H059 119.1 . . ?
H05C C05A H05D 107.9 . . ?
C05W C05A H05C 109.1 . . ?
C05W C05A H05D 109.1 . . ?
C8 C05A H05C 109.1 . . ?
C8 C05A H05D 109.1 . . ?
C8 C05A C05W 112.3(18) . . ?
O01P C05B O01X 119.8(17) . . ?
O01P C05B C7 122(2) . . ?
O01X C05B C7 117.8(19) . . ?
O013 C05C H05E 109.3 . . ?
O013 C05C H05F 109.3 . . ?
O013 C05C C05V 111.8(16) . . ?
H05E C05C H05F 107.9 . . ?
C05V C05C H05E 109.3 . . ?
C05V C05C H05F 109.3 . . ?
C058 C05D H05G 119.6 . . ?
C058 C05D C062 120.9(18) . . ?
C062 C05D H05G 119.6 . . ?
O02E C05E H05H 107.0 . . ?
O02E C05E H05I 107.0 . . ?
O02E C05E C162 121(3) . . ?
H05H C05E H05I 106.7 . . ?
C162 C05E H05H 107.0 . . ?
C162 C05E H05I 107.0 . . ?
C05S C05F C068 123.6(19) . . ?
C05S C05F C9 118(2) . . ?
C9 C05F C068 118(2) . . ?
C060 C05G H05J 120.2 . . ?
C060 C05G C06E 120(2) . . ?
C06E C05G H05J 120.2 . . ?
O02S C05H H05K 110.8 . . ?
O02S C05H H05L 110.8 . . ?
O02S C05H C17 104.9(16) . . ?
H05K C05H H05L 108.8 . . ?
C17 C05H H05K 110.8 . . ?
C17 C05H H05L 110.8 . . ?
C046 C05J H05M 120.6 . . ?
C046 C05J C05L 119(2) . . ?
C05L C05J H05M 120.6 . . ?
C03Z C05K C04H 120.7(16) . . ?
C052 C05K C03Z 117.5(16) . . ?
C052 C05K C04H 121.7(17) . . ?
C040 C05L C05J 122(2) . . ?
C040 C05L H05N 118.9 . . ?
C05J C05L H05N 118.9 . . ?
C044 N05M C20 119(2) . . ?
C044 N05M C66 121.7(19) . . ?
C20 N05M C66 119(2) . . ?
C03Z C05N H05O 118.2 . . ?
C04D C05N C03Z 124(2) . . ?
C04D C05N H05O 118.2 . . ?
C056 C05O C058 121.9(19) . . ?
C056 C05O H05P 119.1 . . ?
C058 C05O H05P 119.1 . . ?
O024 C05R H05Q 108.8 . . ?
O024 C05R H05R 108.8 . . ?
O024 C05R C162 114(3) . . ?
H05Q C05R H05R 107.7 . . ?
C162 C05R H05Q 108.8 . . ?
C162 C05R H05R 108.8 . . ?
O01I C05S C05F 122(2) . . ?
O01I C05S C06H 118(3) . . ?
C05F C05S C06H 121(2) . . ?
C7 C05T H05T 117.8 . . ?
C19 C05T H05T 117.8 . . ?
C19 C05T C7 124(2) . . ?
C05X C05U H05U 119.4 . . ?
C0AA C05U H05U 119.4 . . ?
C0AA C05U C05X 121(3) . . ?
C04C C05V C04O 106.4(17) . . ?
C04C C05V C054 110.9(18) . . ?
C054 C05V C04O 107.4(17) . . ?
C05C C05V C04C 112.6(17) . . ?
C05C C05V C04O 109.6(19) . . ?
C05C C05V C054 109.7(16) . . ?
C04F C05W C04U 107.5(16) . . ?
C04F C05W C05A 107.7(16) . . ?
C04W C05W C04F 112.0(18) . . ?
C04W C05W C04U 111.2(16) . . ?
C04W C05W C05A 110.6(17) . . ?
C05A C05W C04U 107.6(17) . . ?
C049 C05X C03Y 123(2) . . ?
C049 C05X C05U 116(2) . . ?
C05U C05X C03Y 121(2) . . ?
C035 C05Z H05Z 118.0 . . ?
C035 C05Z C06E 124(2) . . ?
C06E C05Z H05Z 118.0 . . ?
C03O C060 H060 119.1 . . ?
C05G C060 C03O 122(2) . . ?
C05G C060 H060 119.1 . . ?
C066 C061 H061 118.4 . . ?
C19 C061 H061 118.4 . . ?
C19 C061 C066 123(2) . . ?
C04M C062 C05D 121.4(19) . . ?
C04M C062 H062 119.3 . . ?
C05D C062 H062 119.3 . . ?
C03L C063 H063 123.0 . . ?
C03V C063 C03L 114(2) . . ?
C03V C063 H063 123.0 . . ?
C045 C066 C061 118(2) . . ?
C045 C066 H066 121.0 . . ?
C061 C066 H066 121.0 . . ?
O01Y C067 O02T 115.9(19) . . ?
O01Y C067 C05I 122.4(18) . . ?
O02T C067 C05I 121.8(15) . . ?
O02X C068 C05F 118(2) . . ?
O02Z C068 O02X 122.3(19) . . ?
O02Z C068 C05F 119.8(19) . . ?
C120 O069 Ti00 134(5) . . ?
H06A C06A H06B 109.5 . . ?
H06A C06A H06C 109.5 . . ?
H06B C06A H06C 109.5 . . ?
C4 C06A H06A 109.5 . . ?
C4 C06A H06B 109.5 . . ?
C4 C06A H06C 109.5 . . ?
C05G C06E H06E 121.8 . . ?
C05Z C06E C05G 116(2) . . ?
C05Z C06E H06E 121.8 . . ?
O034 C06G C58 118.9(19) . . ?
O03G C06G O034 121.1(17) . . ?
O03G C06G C58 119.9(19) . . ?
C05S C06H H06H 119.9 . . ?
C65 C06H C05S 120(3) . . ?
C65 C06H H06H 119.9 . . ?
C04S C4 H4A 108.2 . . ?
C04S C4 H4B 108.2 . . ?
C06A C4 C04S 116(2) . . ?
C06A C4 H4A 108.2 . . ?
C06A C4 H4B 108.2 . . ?
H4A C4 H4B 107.3 . . ?
C045 C7 C05B 125(2) . . ?
C045 C7 C05T 114(2) . . ?
C05B C7 C05T 120(2) . . ?
C05F C9 H9 120.1 . . ?
C84 C9 C05F 120(3) . . ?
C84 C9 H9 120.1 . . ?
C05A C8 H8A 109.5 . . ?
C05A C8 H8B 109.5 . . ?
C05A C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C52 O10 Ti00 127(2) . . ?
C42 O14 Ti00 134(2) . . ?
C23 C17 C05H 110(2) . . ?
C23 C17 C29 111(3) . . ?
C29 C17 C05H 98(2) . . ?
C31 C17 C05H 115(3) . . ?
C31 C17 C23 110(3) . . ?
C31 C17 C29 111(2) . . ?
C05T C19 H19 122.0 . . ?
C061 C19 C05T 116(2) . . ?
C061 C19 H19 122.0 . . ?
O033 C23 C17 113(2) . . ?
O033 C23 H23A 109.0 . . ?
O033 C23 H23B 109.0 . . ?
C17 C23 H23A 109.0 . . ?
C17 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C17 C29 H29A 109.1 . . ?
C17 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C69 C29 C17 113(3) . . ?
C69 C29 H29A 109.1 . . ?
C69 C29 H29B 109.1 . . ?
O036 C31 C17 107(2) . . ?
O036 C31 H31A 110.2 . . ?
O036 C31 H31B 110.2 . . ?
C17 C31 H31A 110.2 . . ?
C17 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
O02P C44 C58 123.4(12) . . ?
O02P C44 C06I 116.5(12) . . ?
C58 C44 C06I 120.0 . . ?
C44 C58 C06G 122.1(14) . . ?
C44 C58 C54 120.0 . . ?
C54 C58 C06G 117.9(14) . . ?
C58 C54 H54 120.0 . . ?
C58 C54 C90 120.0 . . ?
C90 C54 H54 120.0 . . ?
C54 C90 H90 120.0 . . ?
C70 C90 C54 120.0 . . ?
C70 C90 H90 120.0 . . ?
C90 C70 H70 120.0 . . ?
C06I C70 C90 120.0 . . ?
C06I C70 H70 120.0 . . ?
C44 C06I H06I 120.0 . . ?
C70 C06I C44 120.0 . . ?
C70 C06I H06I 120.0 . . ?
H48A C48 H48B 108.0 . . ?
C106 C48 H48A 109.4 . . ?
C106 C48 H48B 109.4 . . ?
C106 C48 C162 111(4) . . ?
C162 C48 H48A 109.4 . . ?
C162 C48 H48B 109.4 . . ?
O03U C52 O10 123(4) . . ?
O03U C52 C41 127(4) . . ?
C41 C52 O10 110(4) . . ?
C05P C61 H61 120.0 . . ?
C05P C61 C64 120.0 . . ?
C64 C61 H61 120.0 . . ?
O028 C05P C61 119.1(11) . . ?
O028 C05P C06C 120.8(11) . . ?
C06C C05P C61 120.0 . . ?
C05P C06C C04A 120.8(10) . . ?
C06F C06C C04A 119.2(10) . . ?
C06F C06C C05P 120.0 . . ?
C06C C06F H06F 120.0 . . ?
C06C C06F C06B 120.0 . . ?
C06B C06F H06F 120.0 . . ?
C06F C06B H06D 120.0 . . ?
C64 C06B C06F 120.0 . . ?
C64 C06B H06D 120.0 . . ?
C61 C64 H64 120.0 . . ?
C06B C64 C61 120.0 . . ?
C06B C64 H64 120.0 . . ?
C06H C65 H65 120.1 . . ?
C06H C65 C84 120(2) . . ?
C84 C65 H65 120.1 . . ?
C29 C69 H69A 109.5 . . ?
C29 C69 H69B 109.5 . . ?
C29 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C065 C72 H72 120.0 . . ?
C065 C72 C68 120.0 . . ?
C68 C72 H72 120.0 . . ?
C72 C065 H065 120.0 . . ?
C05I C065 C72 120.0 . . ?
C05I C065 H065 120.0 . . ?
C065 C05I C067 117.2(12) . . ?
C065 C05I C042 120.0 . . ?
C042 C05I C067 122.7(12) . . ?
O02A C042 C05I 122.7(12) . . ?
O02A C042 C04T 116.7(12) . . ?
C05I C042 C04T 120.0 . . ?
C042 C04T H04W 120.0 . . ?
C042 C04T C68 120.0 . . ?
C68 C04T H04W 120.0 . . ?
C72 C68 H68 120.0 . . ?
C04T C68 C72 120.0 . . ?
C04T C68 H68 120.0 . . ?
C9 C84 C65 121(3) . . ?
C9 C84 H84 119.3 . . ?
C65 C84 H84 119.3 . . ?
C48 C106 H10A 109.5 . . ?
C48 C106 H10B 109.5 . . ?
C48 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C05E C162 C05R 108(3) . . ?
C05E C162 C48 118(4) . . ?
C05E C162 C27 109(4) . . ?
C48 C162 C05R 103(4) . . ?
C48 C162 C27 114(3) . . ?
C27 C162 C05R 104(4) . . ?
C79 C178 H178 120.0 . . ?
C79 C178 C41 120.0 . . ?
C41 C178 H178 120.0 . . ?
C178 C79 H79 120.0 . . ?
C45 C79 C178 120.0 . . ?
C45 C79 H79 120.0 . . ?
C79 C45 H45 120.0 . . ?
C79 C45 C28 120.0 . . ?
C28 C45 H45 120.0 . . ?
C45 C28 H28 120.0 . . ?
C42 C28 C45 120.0 . . ?
C42 C28 H28 120.0 . . ?
C28 C42 O14 121(2) . . ?
C41 C42 O14 119(2) . . ?
C41 C42 C28 120.0 . . ?
C178 C41 C52 111(3) . . ?
C42 C41 C52 128(3) . . ?
C42 C41 C178 120.0 . . ?
C05U C0AA H0AA 120.7 . . ?
C51 C0AA C05U 119(3) . . ?
C51 C0AA H0AA 120.7 . . ?
O036 C27 C162 114(2) . . ?
O036 C27 H27A 108.8 . . ?
O036 C27 H27B 108.8 . . ?
C162 C27 H27A 108.8 . . ?
C162 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
O039 C36 H36A 109.5 . . ?
O039 C36 H36B 109.5 . . ?
O039 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O02U C46 H46A 109.5 . . ?
O02U C46 H46B 109.5 . . ?
O02U C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C049 C50 H50 121.4 . . ?
C51 C50 C049 117(2) . . ?
C51 C50 H50 121.4 . . ?
C0AA C51 H51 118.2 . . ?
C50 C51 C0AA 124(2) . . ?
C50 C51 H51 118.2 . . ?
C04O C1AA H1AA 109.5 . . ?
C04O C1AA H1AB 109.5 . . ?
C04O C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
O01Q C43 H43A 109.5 . . ?
O01Q C43 H43B 109.5 . . ?
O01Q C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N04P C2AA O3AA 124(4) . . ?
N04P C2AA H2AA 118.1 . . ?
O3AA C2AA H2AA 118.1 . . ?
N04P C39 H39A 109.5 . . ?
N04P C39 H39B 109.5 . . ?
N04P C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N04P C57 H57A 109.5 . . ?
N04P C57 H57B 109.5 . . ?
N04P C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N05M C20 H20A 109.5 . . ?
N05M C20 H20B 109.5 . . ?
N05M C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N05M C66 H66A 109.5 . . ?
N05M C66 H66B 109.5 . . ?
N05M C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi01 Bi03 3.6989(9) 2_666 ?
Bi01 Bi04 3.5077(9) . ?
Bi01 Bi0E 3.6400(9) 2_666 ?
Bi01 O00Y 2.340(11) 2_666 ?
Bi01 O01V 2.735(11) . ?
Bi01 O01W 2.340(13) . ?
Bi01 O02L 2.167(11) . ?
Bi01 O02Y 2.177(12) . ?
Bi02 Bi08 3.5825(10) . ?
Bi02 Bi09 3.6161(9) 2_666 ?
Bi02 O01B 2.155(11) . ?
Bi02 O01F 2.345(12) . ?
Bi02 O01T 2.343(11) 2_666 ?
Bi02 O023 2.175(12) . ?
Bi02 O02K 2.716(12) . ?
Bi03 Bi0G 3.5833(9) . ?
Bi03 O00Y 2.742(11) . ?
Bi03 O010 2.613(10) . ?
Bi03 O01B 2.249(12) . ?
Bi03 O02K 2.327(11) . ?
Bi03 O02L 2.341(11) 2_666 ?
Bi03 O02M 2.391(11) . ?
Bi04 O012 2.718(12) . ?
Bi04 O01H 2.567(12) . ?
Bi04 O01T 2.120(11) . ?
Bi04 O01W 2.222(12) . ?
Bi04 O02Y 2.131(12) . ?
Bi05 Bi07 3.5635(9) . ?
Bi05 Bi0D 3.5166(9) . ?
Bi05 O010 2.140(10) . ?
Bi05 O01R 2.257(11) . ?
Bi05 O02I 2.330(12) . ?
Bi05 O02N 2.337(11) . ?
Bi05 O02V 2.664(12) . ?
Bi05 O030 2.731(11) 2_666 ?
Bi06 Bi0C 3.5606(9) . ?
Bi06 O010 2.372(11) . ?
Bi06 O01B 2.479(11) 2_666 ?
Bi06 O01U 2.509(10) . ?
Bi06 O01W 2.741(12) . ?
Bi06 O02L 2.565(12) . ?
Bi06 O02M 2.343(11) . ?
Bi06 O02V 2.451(12) . ?
Bi07 O00Y 2.128(11) . ?
Bi07 O01R 2.132(12) . ?
Bi07 O021 2.681(12) . ?
Bi07 O02N 2.118(11) . ?
Bi08 O01F 2.210(12) . ?
Bi08 O023 2.122(11) . ?
Bi08 O02C 2.663(12) . ?
Bi08 O030 2.146(11) . ?
Bi09 Bi0C 3.5925(9) . ?
Bi09 O01T 2.166(11) . ?
Bi09 O01Y 2.729(12) . ?
Bi09 O020 2.423(12) . ?
Bi09 O023 2.244(11) 2_666 ?
Bi09 O02V 2.115(12) . ?
Bi0A Bi0H 3.5930(10) . ?
Bi0A Bi0I 3.6975(9) 2_666 ?
Bi0A Ti0O 3.468(4) . ?
Bi0A O01M 2.167(12) . ?
Bi0A O01S 2.147(11) . ?
Bi0A O01V 2.193(12) . ?
Bi0A O031 2.474(15) . ?
Bi0A O03G 2.733(14) . ?
Bi0B Bi0F 3.5412(10) . ?
Bi0B O00X 2.117(12) . ?
Bi0B O01F 2.071(11) . ?
Bi0B O01S 2.144(11) . ?
Bi0B O026 2.586(12) . ?
Bi0C Ti0N 3.498(3) . ?
Bi0C O01U 2.098(11) . ?
Bi0C O020 2.553(12) . ?
Bi0C O02I 2.156(11) . ?
Bi0C O02V 2.200(11) . ?
Bi0C O04Q 2.587(12) . ?
Bi0D O016 2.093(11) . ?
Bi0D O01R 2.104(11) . ?
Bi0D O02I 2.103(11) . ?
Bi0D O02Z 2.758(17) . ?
Bi0D O04Q 2.678(13) . ?
Bi0E Bi0G 3.6212(9) . ?
Bi0E O00Y 2.211(10) . ?
Bi0E O01D 2.284(10) . ?
Bi0E O027 2.500(13) . ?
Bi0E O02K 2.175(11) . ?
Bi0E O02Y 2.358(12) 2_666 ?
Bi0F O00X 2.319(10) . ?
Bi0F O016 2.599(11) . ?
Bi0F O01M 2.411(12) . ?
Bi0F O01S 2.301(12) . ?
Bi0F O01U 2.722(11) . ?
Bi0F O02M 2.107(11) . ?
Bi0G Ti0L 3.505(4) . ?
Bi0G O00X 2.147(12) . ?
Bi0G O016 2.154(10) . ?
Bi0G O01D 2.626(12) . ?
Bi0G O02K 2.196(10) . ?
Bi0H Bi0I 3.5707(10) 2_666 ?
Bi0H O01P 2.750(14) 2_666 ?
Bi0H O01V 2.167(11) . ?
Bi0H O02N 2.219(11) 2_666 ?
Bi0H O030 2.179(11) . ?
Bi0H O031 2.421(13) . ?
Bi0H O03U 2.690(17) . ?
Bi0I O010 2.275(11) . ?
Bi0I O01B 2.601(11) 2_666 ?
Bi0I O01V 2.331(12) 2_666 ?
Bi0I O02L 2.323(11) 2_666 ?
Bi0I O02M 2.583(12) 2_666 ?
Bi0I O030 2.409(12) 2_666 ?
Bi0J O01M 2.079(11) . ?
Bi0J O01U 2.170(10) . ?
Bi0J O01W 2.095(12) . ?
Bi0J O02O 2.642(13) . ?
Ti0K O011 1.866(14) . ?
Ti0K O012 2.009(12) . ?
Ti0K O018 2.025(12) . ?
Ti0K O01C 1.857(12) . ?
Ti0K O01G 2.065(12) . ?
Ti0K O02B 1.878(12) . ?
Ti0L Ti0M 3.222(4) . ?
Ti0L O00U 1.990(13) . ?
Ti0L O00V 2.004(13) . ?
Ti0L O014 1.877(13) . ?
Ti0L O019 2.269(13) . ?
Ti0L O01D 1.758(11) . ?
Ti0L O01E 1.908(13) . ?
Ti0M O00U 2.041(14) . ?
Ti0M O00V 2.089(13) . ?
Ti0M O00W 1.914(15) . ?
Ti0M O00Z 2.078(13) . ?
Ti0M O015 1.844(14) . ?
Ti0M O01Q 1.806(14) . ?
Ti0N Ti0S 3.191(5) . ?
Ti0N O013 1.994(13) . ?
Ti0N O01J 1.913(12) . ?
Ti0N O01K 1.913(13) . ?
Ti0N O01N 1.971(13) . ?
Ti0N O020 1.746(12) . ?
Ti0N O025 2.284(13) . ?
Ti0O Ti00 3.156(7) . ?
Ti0O O024 1.904(14) . ?
Ti0O O02E 1.955(16) . ?
Ti0O O02S 1.933(15) . ?
Ti0O O031 1.724(14) . ?
Ti0O O033 2.016(15) . ?
Ti0O O036 2.268(13) . ?
Ti0P O01I 1.872(14) . ?
Ti0P O01L 1.983(14) . ?
Ti0P O01X 2.010(13) . ?
Ti0P O029 1.867(14) . ?
Ti0P O02D 1.846(16) . ?
Ti0P O02X 2.026(14) . ?
Ti0Q O01O 1.870(15) . ?
Ti0Q O028 1.904(16) . ?
Ti0Q O02G 2.025(14) . ?
Ti0Q O02J 2.038(14) . ?
Ti0Q O02P 1.855(15) . ?
Ti0Q O034 1.989(15) . ?
Ti0R O01A 1.850(14) . ?
Ti0R O02F 2.035(15) . ?
Ti0R O02H 2.044(12) . ?
Ti0R O02Q 1.883(13) . ?
Ti0R O02R 2.004(14) . ?
Ti0R O02W 1.877(15) . ?
Ti0S O013 2.071(14) . ?
Ti0S O01N 2.019(14) . ?
Ti0S O02A 1.926(15) . ?
Ti0S O02T 2.075(14) . ?
Ti0S O02U 1.763(18) . ?
Ti0S O039 1.851(19) . ?
Ti00 O02E 2.053(17) . ?
Ti00 O033 2.028(19) . ?
Ti00 O050 1.807(18) . ?
Ti00 O069 1.811(19) . ?
Ti00 O10 2.11(3) . ?
Ti00 O14 1.96(3) . ?
O00U C037 1.44(2) . ?
O00V C04E 1.44(2) . ?
O00W C032 1.33(2) . ?
O00Z C03N 1.27(2) . ?
O011 C03D 1.33(2) . ?
O012 C051 1.33(2) . ?
O013 C05C 1.45(2) . ?
O014 C048 1.40(2) . ?
O015 C03P 1.38(3) . ?
O017 C04I 1.23(2) . ?
O018 C04I 1.28(2) . ?
O019 C03A 1.45(2) . ?
O019 C03I 1.47(2) . ?
O01A C035 1.34(2) . ?
O01C C03M 1.36(2) . ?
O01E C03F 1.468(19) . ?
O01G C055 1.26(2) . ?
O01H C051 1.20(2) . ?
O01I C05S 1.35(3) . ?
O01J C054 1.44(2) . ?
O01K C04U 1.41(2) . ?
O01L C03H 1.31(2) . ?
O01N C04W 1.45(2) . ?
O01O C03Z 1.34(2) . ?
O01P C05B 1.24(2) . ?
O01Q C43 1.42(3) . ?
O01X C05B 1.32(2) . ?
O01Y C067 1.28(2) . ?
O01Z C04H 1.26(2) . ?
O021 C03H 1.25(2) . ?
O022 C057 1.25(2) . ?
O024 C05R 1.41(3) . ?
O025 C04C 1.45(2) . ?
O025 C04F 1.43(2) . ?
O026 C04Y 1.20(2) . ?
O027 C03N 1.27(2) . ?
O028 C05P 1.326(19) . ?
O029 C045 1.37(3) . ?
O02A C042 1.341(18) . ?
O02B C04M 1.34(2) . ?
O02C C044 1.341(14) . ?
O02D C04G 1.34(3) . ?
O02E C05E 1.43(3) . ?
O02F C03Y 1.26(2) . ?
O02G C04A 1.279(14) . ?
O02H C057 1.28(2) . ?
O02J C04H 1.241(16) . ?
O02O C055 1.25(2) . ?
O02P C44 1.300(18) . ?
O02Q C04Z 1.33(2) . ?
O02R C04Y 1.32(2) . ?
O02S C05H 1.43(2) . ?
O02T C067 1.33(2) . ?
O02U C46 1.48(4) . ?
O02W C049 1.34(2) . ?
O02X C068 1.27(2) . ?
O02Z C068 1.24(3) . ?
C032 C03C 1.41(3) . ?
C032 C03S 1.39(3) . ?
O033 C23 1.45(3) . ?
O034 C06G 1.28(3) . ?
C035 C03O 1.39(3) . ?
C035 C05Z 1.36(3) . ?
O036 C31 1.44(3) . ?
O036 C27 1.42(4) . ?
C037 H03A 0.9700 . ?
C037 H03B 0.9700 . ?
C037 C03J 1.52(2) . ?
O038 C03Y 1.28(3) . ?
O039 C36 1.487(18) . ?
C03A H03C 0.9700 . ?
C03A H03D 0.9700 . ?
C03A C03J 1.52(3) . ?
C03B H03E 0.9300 . ?
C03B C03E 1.40(3) . ?
C03B C03W 1.39(3) . ?
C03C H03F 0.9300 . ?
C03C C03L 1.38(3) . ?
C03D C043 1.44(3) . ?
C03D C04V 1.42(3) . ?
C03E H03G 0.9300 . ?
C03E C03M 1.40(2) . ?
C03F H03H 0.9700 . ?
C03F H03I 0.9700 . ?
C03F C04S 1.57(3) . ?
O03G C06G 1.26(3) . ?
C03H C03R 1.47(3) . ?
C03I H03J 0.9700 . ?
C03I H03K 0.9700 . ?
C03I C04S 1.50(3) . ?
C03J C048 1.55(3) . ?
C03J C04K 1.51(3) . ?
C03K H03L 0.9300 . ?
C03K C041 1.37(3) . ?
C03K C04X 1.39(3) . ?
C03L H03M 0.9300 . ?
C03L C063 1.44(3) . ?
C03M C04R 1.39(3) . ?
C03N C03S 1.49(3) . ?
C03O C057 1.49(3) . ?
C03O C060 1.40(3) . ?
C03P H03N 0.9600 . ?
C03P H03O 0.9600 . ?
C03P H03P 0.9600 . ?
C03Q H03Q 0.9300 . ?
C03Q C04D 1.41(3) . ?
C03Q C052 1.41(3) . ?
C03R C046 1.39(3) . ?
C03R C04G 1.39(3) . ?
C03S C03V 1.36(3) . ?
C03T H03T 0.9300 . ?
C03T C04J 1.39(3) . ?
C03T C04N 1.39(3) . ?
O03U C52 1.26(5) . ?
C03V H03V 0.9300 . ?
C03V C063 1.43(3) . ?
C03W H03W 0.9300 . ?
C03W C03X 1.41(3) . ?
C03X H03X 0.9300 . ?
C03X C04R 1.42(3) . ?
C03Y C05X 1.44(3) . ?
C03Z C05K 1.44(3) . ?
C03Z C05N 1.39(3) . ?
C040 H040 0.9300 . ?
C040 C04G 1.42(3) . ?
C040 C05L 1.35(3) . ?
C041 H041 0.9300 . ?
C041 C04V 1.40(3) . ?
C043 H043 0.9300 . ?
C043 C04X 1.36(3) . ?
C044 H044 0.9300 . ?
C044 N05M 1.21(3) . ?
C045 C066 1.34(3) . ?
C045 C7 1.42(3) . ?
C046 H046 0.9300 . ?
C046 C05J 1.37(3) . ?
C047 H04A 0.9600 . ?
C047 H04B 0.9600 . ?
C047 H04C 0.9600 . ?
C047 C04K 1.511(17) . ?
C048 H04D 0.9700 . ?
C048 H04E 0.9700 . ?
C049 C05X 1.39(3) . ?
C049 C50 1.37(3) . ?
C04A O04Q 1.299(14) . ?
C04A C06C 1.424(17) . ?
C04B H04F 0.9300 . ?
C04B C04Z 1.39(3) . ?
C04B C059 1.39(3) . ?
C04C H04G 0.9700 . ?
C04C H04H 0.9700 . ?
C04C C05V 1.52(3) . ?
C04D H04I 0.9300 . ?
C04D C05N 1.32(3) . ?
C04E H04J 0.9700 . ?
C04E H04K 0.9700 . ?
C04E C04S 1.56(3) . ?
C04F H04L 0.9700 . ?
C04F H04M 0.9700 . ?
C04F C05W 1.54(3) . ?
C04H C05K 1.493(16) . ?
C04I C04V 1.47(3) . ?
C04J H04N 0.9300 . ?
C04J C059 1.36(3) . ?
C04K H04O 0.9700 . ?
C04K H04P 0.9700 . ?
C04M C056 1.43(3) . ?
C04M C062 1.37(3) . ?
C04N C04Y 1.48(3) . ?
C04N C04Z 1.41(3) . ?
C04O H04Q 0.9700 . ?
C04O H04R 0.9700 . ?
C04O C05V 1.56(3) . ?
C04O C1AA 1.53(4) . ?
N04P C2AA 1.30(5) . ?
N04P C39 1.34(4) . ?
N04P C57 1.44(4) . ?
C04R C051 1.47(3) . ?
C04S C4 1.53(3) . ?
C04U H04S 0.9700 . ?
C04U H04T 0.9700 . ?
C04U C05W 1.61(3) . ?
C04W H04U 0.9700 . ?
C04W H04V 0.9700 . ?
C04W C05W 1.51(3) . ?
C04X H04X 0.9300 . ?
O050 C75 1.50(2) . ?
C052 H052 0.9300 . ?
C052 C05K 1.40(3) . ?
C054 H05A 0.9700 . ?
C054 H05B 0.9700 . ?
C054 C05V 1.52(3) . ?
C055 C056 1.49(2) . ?
C056 C05O 1.39(3) . ?
C058 H058 0.9300 . ?
C058 C05D 1.38(3) . ?
C058 C05O 1.39(3) . ?
C059 H059 0.9300 . ?
C05A H05C 0.9700 . ?
C05A H05D 0.9700 . ?
C05A C05W 1.57(3) . ?
C05A C8 1.50(3) . ?
C05B C7 1.43(3) . ?
C05C H05E 0.9700 . ?
C05C H05F 0.9700 . ?
C05C C05V 1.51(3) . ?
C05D H05G 0.9300 . ?
C05D C062 1.40(3) . ?
C05E H05H 0.9700 . ?
C05E H05I 0.9700 . ?
C05E C162 1.46(6) . ?
C05F C05S 1.38(3) . ?
C05F C068 1.50(3) . ?
C05F C9 1.43(3) . ?
C05G H05J 0.9300 . ?
C05G C060 1.36(3) . ?
C05G C06E 1.45(4) . ?
C05H H05K 0.9700 . ?
C05H H05L 0.9700 . ?
C05H C17 1.60(4) . ?
C05J H05M 0.9300 . ?
C05J C05L 1.38(4) . ?
C05L H05N 0.9300 . ?
N05M C20 1.474(18) . ?
N05M C66 1.501(17) . ?
C05N H05O 0.9300 . ?
C05O H05P 0.9300 . ?
C05R H05Q 0.9700 . ?
C05R H05R 0.9700 . ?
C05R C162 1.58(7) . ?
C05S C06H 1.39(3) . ?
C05T H05T 0.9300 . ?
C05T C7 1.46(3) . ?
C05T C19 1.40(3) . ?
C05U H05U 0.9300 . ?
C05U C05X 1.41(3) . ?
C05U C0AA 1.37(4) . ?
C05Z H05Z 0.9300 . ?
C05Z C06E 1.37(3) . ?
C060 H060 0.9300 . ?
C061 H061 0.9300 . ?
C061 C066 1.46(3) . ?
C061 C19 1.36(3) . ?
C062 H062 0.9300 . ?
C063 H063 0.9300 . ?
C066 H066 0.9300 . ?
C067 C05I 1.43(2) . ?
O069 C120 1.51(2) . ?
C06A H06A 0.9600 . ?
C06A H06B 0.9600 . ?
C06A H06C 0.9600 . ?
C06A C4 1.51(3) . ?
C06E H06E 0.9300 . ?
C06G C58 1.46(2) . ?
C06H H06H 0.9300 . ?
C06H C65 1.35(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C84 1.34(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O10 C52 1.46(5) . ?
O14 C42 1.45(3) . ?
C17 C23 1.54(4) . ?
C17 C29 1.59(4) . ?
C17 C31 1.52(4) . ?
C19 H19 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C69 1.470(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C44 C58 1.3900 . ?
C44 C06I 1.3900 . ?
C58 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C90 1.3900 . ?
C90 H90 0.9300 . ?
C90 C70 1.3900 . ?
C70 H70 0.9300 . ?
C70 C06I 1.3900 . ?
C06I H06I 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C106 1.48(2) . ?
C48 C162 1.52(5) . ?
C52 C41 1.45(5) . ?
C61 H61 0.9300 . ?
C61 C05P 1.3900 . ?
C61 C64 1.3900 . ?
C05P C06C 1.3900 . ?
C06C C06F 1.3900 . ?
C06F H06F 0.9300 . ?
C06F C06B 1.3900 . ?
C06B H06D 0.9300 . ?
C06B C64 1.3900 . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C65 C84 1.39(4) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C72 H72 0.9300 . ?
C72 C065 1.3900 . ?
C72 C68 1.3900 . ?
C065 H065 0.9300 . ?
C065 C05I 1.3900 . ?
C05I C042 1.3900 . ?
C042 C04T 1.3900 . ?
C04T H04W 0.9300 . ?
C04T C68 1.3900 . ?
C68 H68 0.9300 . ?
C84 H84 0.9300 . ?
C106 H10A 0.9600 . ?
C106 H10B 0.9600 . ?
C106 H10C 0.9600 . ?
C162 C27 1.55(5) . ?
C178 H178 0.9300 . ?
C178 C79 1.3900 . ?
C178 C41 1.3900 . ?
C79 H79 0.9300 . ?
C79 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C42 1.3900 . ?
C42 C41 1.3900 . ?
C0AA H0AA 0.9300 . ?
C0AA C51 1.36(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C50 H50 0.9300 . ?
C50 C51 1.36(4) . ?
C51 H51 0.9300 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O3AA C2AA 1.35(5) . ?
C2AA H2AA 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 1092.1 1100.7 ?
2 0.248 0.736 0.144 7.2 2.6 ?
3 0.419 0.342 0.976 24.4 7.9 ?
4 0.495 0.245 0.846 12.9 0.2 ?
5 0.505 0.755 0.154 12.9 0.9 ?
6 0.581 0.658 0.024 24.4 0.5 ?
7 0.752 0.264 0.856 7.2 2.6 ?
