#------------------------------------------------------------------------------
#$Date: 2022-02-02 01:11:01 +0200 (Wed, 02 Feb 2022) $
#$Revision: 272400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566243.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_1566243
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         'C210 H132 Bi38 O135 Ti6, 10(C3 H7 N O)'
_chemical_formula_sum            'C240 H202 Bi38 N10 O145 Ti6'
_chemical_formula_weight         13774.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.5690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.6643(3)
_cell_length_b                   33.3838(3)
_cell_length_c                   35.4595(3)
_cell_measurement_reflns_used    74769
_cell_measurement_temperature    104.2(3)
_cell_measurement_theta_max      60.5800
_cell_measurement_theta_min      2.5300
_cell_volume                     37469.3(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104.2(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  51.00   0.50    0.05    --   -1.56  57.00-115.00   52
  2  ω    -14.00  67.00   0.50    0.05    --   -1.56  38.00-150.00  162
  3  ω     77.00 143.00   0.50    0.17    --   72.34  57.00-115.00  132
  4  ω     81.00 142.00   0.50    0.17    --   72.34 125.00  90.00  122
  5  ω      0.00  62.00   0.50    0.17    --   72.34 -57.00 103.00  124
  6  ω     -2.00  23.00   0.50    0.17    --   72.34 -19.00 150.00   50
  7  ω      0.00  43.00   0.50    0.17    --   72.34 -38.00 150.00   86
  8  ω     -3.00  25.00   0.50    0.17    --   72.34 -19.00   0.00   56
  9  ω     -1.00  25.00   0.50    0.17    --   72.34 -38.00 -90.00   52
 10  ω    -73.00 -33.00   0.50    0.05    --   -1.56 -57.00 103.00   80
 11  ω    -90.00 -65.00   0.50    0.17    --  -75.46 -57.00 103.00   50
 12  ω    -26.00  -1.00   0.50    0.17    --  -75.46  19.00   0.00   50
 13  ω    -25.00   0.00   0.50    0.17    --  -75.46  19.00 -30.00   50
 14  ω    -42.00  -2.00   0.50    0.17    --  -75.46  38.00  30.00   80
 15  ω    -26.00   0.00   0.50    0.17    --  -75.46  19.00  90.00   52
 16  ω    -30.00  -5.00   0.50    0.17    --  -75.46  38.00  60.00   50
 17  ω    -39.00 -14.00   0.50    0.17    --  -75.46  38.00   0.00   50
 18  ω    -55.00  -5.00   0.50    0.17    --  -75.46  57.00  30.00  100
 19  ω    -63.00  -3.00   0.50    0.17    --  -75.46  57.00-115.00  120
 20  ω    -62.00  -6.00   0.50    0.17    --  -75.46  57.00-180.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0045381000
_diffrn_orient_matrix_UB_12      0.0271614000
_diffrn_orient_matrix_UB_13      0.0276079000
_diffrn_orient_matrix_UB_21      0.0420484000
_diffrn_orient_matrix_UB_22      -0.0027572000
_diffrn_orient_matrix_UB_23      -0.0020889000
_diffrn_orient_matrix_UB_31      -0.0002619000
_diffrn_orient_matrix_UB_32      0.0294352000
_diffrn_orient_matrix_UB_33      -0.0256829000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            139873
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.909
_diffrn_reflns_theta_min         2.711
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    24.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             24632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         10.941
_refine_diff_density_min         -8.353
_refine_diff_density_rms         0.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1840
_refine_ls_number_reflns         38190
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1890P)²+555.5760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32395
_reflns_number_total             38190
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06847d2.cif
_cod_data_source_block           PTC-280R
_cod_database_code               1566243
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C H O N Ti Bi'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_diffrn_oxdiff_digest_frames
;
019662b67d574167ad13547379fda1f311016308116
;
_diffrn_oxdiff_digest_hkl
;
01c84df4b91ee8b7e70ba85aa8e3e09c324581
;
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O01T-H01T
 0.85 with sigma of 0.01
 C02T-H01T
 1.845617 with sigma of 0.02
 Ti0K-H01T
 2.486344 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C03S \\sim O98 \\sim O02A \\sim C42: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C3BA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O98) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C90) = Uanis(C61)
Uanis(N51) = Uanis(C98)
Uanis(C42) = Uanis(C5CA) = Uanis(C1EA) = Uanis(C240) = Uanis(C7DA) = Uanis(C6CA)
Uanis(C03K) = Uanis(C7BA) = Uanis(C152) = Uanis(C7CA) = Uanis(C113) =
Uanis(C86) = Uanis(C5DA)
Uanis(C58) = Uanis(C108) = Uanis(C96) = Uanis(C8CA) = Uanis(C4DA) = Uanis(C97)
4.a Aromatic/amide H refined with riding coordinates:
 C02U(H02U), C02V(H02V), C2BA(H2BA), C1BA(H1BA), C92(H92), C3BA(H3BA),
 C03G(H03G), C042(H042), C04B(H04B), C04H(H04H), C04P(H04P), C04S(H04S),
 C04T(H04T), C04U(H04U), C05K(H05K), C065(H065), C06G(H06G), C06K(H06K),
 C49(H49), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C65(H65), C66(H66),
  C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80),
 C85(H85), C88(H88), C90(H90), C97(H97), C96(H96), C8CA(H8CA), C4DA(H4DA),
 C99(H99), C1AA(H1AA), C56(H56), C9AA(H9AA), C4AA(H4AA), C0BA(H0BA), C82(H82),
 C0AA(H0AA), C5AA(H5AA), C7AA(H7AA), C5BA(H5BA), C5CA(H5CA), C1EA(H1EA),
 C240(H240), C7DA(H7DA), C0CA(H0CA), C87(H87), C152(H152), C7CA(H7CA),
 C113(H113), C5DA(H5DA), C6BA(H6BA), C3DA(H3DA), C9DA(H9DA), C9CA(H9CA)
4.b Fitted hexagon refined as free rotating group:
 C038(C2BA,C1BA,C92,C3BA,C4CA), C97(C58,C108,C96,C8CA,C4DA), C42(C5CA,C1EA,
 C240,C7DA,C6CA), C7BA(C152,C7CA,C113,C5DA,C86)
4.c Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C93(H93A,H93B,H93C), C100(H10A,H10B,H10C), C2AA(H2AA,
 H2AB,H2AC), C3AA(H3AA,H3AB,H3AC), C4BA(H4BA,H4BB,H4BC), C1DA(H1DA,H1DB,H1DC),
 C0DA(H0DA,H0DB,H0DC), C0EA(H0EA,H0EB,H0EC), C98(H98A,H98B,H98C)
4.d Idealised tetrahedral OH refined as rotating group:
 O02O(H02O), O034(H034), O71(H71), O45(H45), O2DA(H2DA)
;
_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 3.282
_oxdiff_exptl_absorpt_empirical_full_min 0.423
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi01 Bi 0.69113(2) 0.37261(2) 0.45597(2) 0.02303(12) Uani 1 1 d . . . . .
Bi02 Bi 0.67900(2) 0.20332(2) 0.60708(2) 0.02244(12) Uani 1 1 d . . . . .
Bi03 Bi 0.65241(2) 0.30289(2) 0.63818(2) 0.02252(12) Uani 1 1 d . . . . .
Bi04 Bi 0.73244(2) 0.15427(2) 0.40069(2) 0.02453(12) Uani 1 1 d . . . . .
Bi05 Bi 0.72294(2) 0.36099(2) 0.36043(2) 0.02413(12) Uani 1 1 d . . . . .
Bi06 Bi 0.63915(2) 0.21776(2) 0.36430(2) 0.02348(12) Uani 1 1 d . . . . .
Bi07 Bi 0.66500(2) 0.39111(2) 0.57273(2) 0.02423(12) Uani 1 1 d . . . . .
Bi08 Bi 0.79814(2) 0.40890(2) 0.43718(2) 0.02477(12) Uani 1 1 d . . . . .
Bi09 Bi 0.74508(2) 0.25675(2) 0.32812(2) 0.02344(12) Uani 1 1 d . . . . .
Bi0A Bi 0.58916(2) 0.34501(2) 0.49898(2) 0.02502(12) Uani 1 1 d . . . . .
Bi0B Bi 0.60345(2) 0.14568(2) 0.53232(2) 0.02437(12) Uani 1 1 d . . . . .
Bi0C Bi 0.71155(2) 0.18554(2) 0.50658(2) 0.02616(13) Uani 1 1 d . . . . .
Bi0D Bi 0.57782(2) 0.25513(2) 0.56457(2) 0.02387(12) Uani 1 1 d . . . . .
Bi0E Bi 0.62653(2) 0.12974(2) 0.42694(2) 0.02520(13) Uani 1 1 d . . . . .
Bi0F Bi 0.61264(2) 0.32092(2) 0.39831(2) 0.02442(12) Uani 1 1 d . . . . .
Bi0G Bi 0.71393(2) 0.26005(2) 0.43460(2) 0.02616(13) Uani 1 1 d . . . . .
Bi0H Bi 0.72858(2) 0.07046(2) 0.46368(2) 0.02573(13) Uani 1 1 d . . . . .
Bi0I Bi 0.60457(2) 0.23194(2) 0.47297(2) 0.02608(13) Uani 1 1 d . . . . .
Bi0J Bi 0.68865(2) 0.28862(2) 0.53126(2) 0.04825(19) Uani 1 1 d . . . . .
Ti0K Ti 0.61376(7) 0.20875(7) 0.71808(6) 0.0255(5) Uani 1 1 d D . . . .
Ti0L Ti 0.62822(9) 0.48392(8) 0.42621(7) 0.0371(6) Uani 1 1 d . . . . .
Ti0M Ti 0.71623(10) 0.07900(9) 0.30316(8) 0.0407(6) Uani 1 1 d . . . . .
O00N O 0.6706(3) 0.2406(2) 0.4821(2) 0.0220(18) Uani 1 1 d . . . . .
O00O O 0.6308(3) 0.3327(3) 0.4542(2) 0.0262(19) Uani 1 1 d . . . . .
O00P O 0.7817(3) 0.1809(2) 0.5231(2) 0.0198(17) Uani 1 1 d . . . . .
O O 0.7103(3) 0.2236(2) 0.5593(2) 0.0224(18) Uani 1 1 d . . . . .
O00R O 0.6763(3) 0.3425(3) 0.3994(3) 0.027(2) Uani 1 1 d . . . . .
O00S O 0.7638(3) 0.3946(3) 0.4859(3) 0.029(2) Uani 1 1 d . . . . .
O0AA O 0.6684(3) 0.1454(3) 0.5526(2) 0.0253(19) Uani 1 1 d . . . . .
O00U O 0.7084(3) 0.2287(3) 0.3685(3) 0.0257(19) Uani 1 1 d . . . . .
O00V O 0.7464(3) 0.3738(3) 0.4151(3) 0.0257(19) Uani 1 1 d . . . . .
O00W O 0.6034(3) 0.2837(3) 0.5158(3) 0.0260(19) Uani 1 1 d . . . . .
O00X O 0.6914(3) 0.1175(3) 0.4387(3) 0.0272(19) Uani 1 1 d . . . . .
O00Y O 0.750000 0.250000 0.500000 0.040(4) Uani 1 2 d S T P . .
O2AA O 0.7568(3) 0.3022(3) 0.5569(3) 0.0256(19) Uani 1 1 d . . . . .
O010 O 0.6233(3) 0.1625(3) 0.4779(2) 0.0248(19) Uani 1 1 d . . . . .
O011 O 0.6096(3) 0.2089(3) 0.5327(3) 0.029(2) Uani 1 1 d . . . . .
O012 O 0.6362(3) 0.2626(3) 0.5905(2) 0.0227(18) Uani 1 1 d . . . . .
O1AA O 0.7462(3) 0.1960(2) 0.6313(2) 0.0224(18) Uani 1 1 d . . . . .
O014 O 0.6862(3) 0.3348(3) 0.5976(3) 0.028(2) Uani 1 1 d . . . . .
O015 O 0.6985(3) 0.2566(3) 0.6388(3) 0.028(2) Uani 1 1 d . . . . .
O016 O 0.6621(3) 0.1788(3) 0.4082(3) 0.0254(19) Uani 1 1 d . . . . .
O017 O 0.6361(3) 0.2620(3) 0.4078(3) 0.028(2) Uani 1 1 d . . . . .
O018 O 0.6087(3) 0.2003(3) 0.6613(2) 0.0266(19) Uani 1 1 d . . . . .
O019 O 0.7382(3) 0.1693(3) 0.7125(3) 0.035(2) Uani 1 1 d . . . . .
O01A O 0.7308(3) 0.3886(3) 0.5625(3) 0.0260(19) Uani 1 1 d . . . . .
O01B O 0.6540(3) 0.3576(3) 0.5234(3) 0.033(2) Uani 1 1 d . . . . .
O01C O 0.7822(3) 0.1857(3) 0.3153(3) 0.033(2) Uani 1 1 d . . . . .
O01D O 0.5836(3) 0.1854(3) 0.6041(3) 0.033(2) Uani 1 1 d . . . . .
O01E O 0.5541(3) 0.2137(3) 0.7136(3) 0.030(2) Uani 1 1 d . . . . .
O01F O 0.5994(4) 0.4315(3) 0.4363(3) 0.040(3) Uani 1 1 d . . . . .
O01G O 0.5757(4) 0.1918(3) 0.4025(3) 0.043(3) Uani 1 1 d . . . . .
O01H O 0.5648(3) 0.2792(3) 0.6379(3) 0.031(2) Uani 1 1 d . . . . .
O01I O 0.6752(3) 0.1979(3) 0.7087(3) 0.033(2) Uani 1 1 d . . . . .
O01J O 0.6190(4) 0.3831(3) 0.3437(3) 0.039(2) Uani 1 1 d . . . . .
O01K O 0.6911(3) 0.1190(3) 0.6397(3) 0.031(2) Uani 1 1 d . . . . .
O01L O 0.6889(3) 0.4490(3) 0.5269(3) 0.034(2) Uani 1 1 d . . . . .
O01M O 0.6742(3) 0.2167(3) 0.2906(3) 0.038(2) Uani 1 1 d . . . . .
O01O O 0.6713(3) 0.4532(3) 0.3979(3) 0.035(2) Uani 1 1 d . . . . .
O01P O 0.6452(4) 0.0458(4) 0.4154(4) 0.054(3) Uani 1 1 d . . . . .
O01Q O 0.6252(3) 0.2660(3) 0.7099(2) 0.0266(19) Uani 1 1 d . . . . .
O01R O 0.5272(3) 0.2282(3) 0.5024(3) 0.042(3) Uani 1 1 d . . . . .
O01T O 0.6108(3) 0.1541(3) 0.7317(3) 0.029(2) Uani 1 1 d D . . . .
H01T H 0.589(2) 0.1390(15) 0.728(4) 0.044 Uiso 1 1 d DR . . . .
O01U O 0.6205(3) 0.2216(3) 0.7695(3) 0.028(2) Uani 1 1 d . . . . .
O01W O 0.6006(3) 0.5130(3) 0.4635(3) 0.038(2) Uani 1 1 d . . . . .
O01X O 0.7231(4) 0.4398(3) 0.3596(3) 0.051(3) Uani 1 1 d . . . . .
O01Y O 0.7547(4) 0.1248(3) 0.3144(3) 0.045(3) Uani 1 1 d . . . . .
O01Z O 0.7544(5) 0.0266(4) 0.4036(3) 0.061(4) Uani 1 1 d . . . . .
O020 O 0.6677(4) 0.4666(3) 0.4695(3) 0.040(3) Uani 1 1 d . . . . .
O021 O 0.6568(4) 0.5301(3) 0.4104(3) 0.041(3) Uani 1 1 d . . . . .
O022 O 0.5236(3) 0.1631(4) 0.5148(4) 0.048(3) Uani 1 1 d . . . . .
O023 O 0.7312(3) 0.0622(3) 0.3560(3) 0.041(3) Uani 1 1 d . . . . .
O025 O 0.6125(4) 0.1358(4) 0.3493(3) 0.049(3) Uani 1 1 d . . . . .
O026 O 0.5874(4) 0.4889(3) 0.3859(3) 0.041(3) Uani 1 1 d . . . . .
O028 O 0.6180(4) 0.2888(3) 0.3295(3) 0.055(3) Uani 1 1 d . . . . .
O029 O 0.6236(4) 0.3323(3) 0.7170(3) 0.040(2) Uani 1 1 d . . . . .
O02A O 0.5943(4) 0.3653(4) 0.6188(5) 0.071(3) Uani 1 1 d . U . . .
O02E O 0.7568(4) 0.0411(3) 0.2880(3) 0.042(3) Uani 1 1 d . . . . .
C02F C 0.6429(4) 0.3033(4) 0.3074(4) 0.027(3) Uani 1 1 d . . . . .
O02G O 0.7087(4) 0.1047(3) 0.2558(3) 0.049(3) Uani 1 1 d . . . . .
O02H O 0.6708(4) 0.0437(3) 0.2934(3) 0.045(3) Uani 1 1 d . . . . .
N02I N 0.5007(4) 0.2887(4) 0.6621(3) 0.033(3) Uani 1 1 d . . . . .
O02L O 0.5065(4) 0.3220(4) 0.4873(3) 0.054(3) Uani 1 1 d . . . . .
C02M C 0.6667(4) 0.4713(4) 0.5061(4) 0.028(3) Uani 1 1 d . . . . .
O02O O 0.4299(5) 0.3351(4) 0.4680(4) 0.064(4) Uani 1 1 d . . . . .
H02O H 0.443884 0.355685 0.469791 0.096 Uiso 1 1 calc GR . . . .
O02P O 0.5453(4) 0.2100(4) 0.3496(4) 0.060(4) Uani 1 1 d . . . . .
C02T C 0.6408(4) 0.1338(5) 0.7529(4) 0.035(3) Uani 1 1 d D . . . .
C02U C 0.6569(6) 0.1085(5) 0.6512(5) 0.048(4) Uani 1 1 d . . . . .
H02U H 0.633627 0.124173 0.644519 0.057 Uiso 1 1 calc R . . . .
C02V C 0.6652(5) 0.2205(5) 0.2575(4) 0.036(3) Uani 1 1 d . . . . .
H02V H 0.686422 0.229672 0.242066 0.043 Uiso 1 1 calc R . . . .
C02Y C 0.5254(4) 0.1982(5) 0.6906(4) 0.032(3) Uani 1 1 d . . . . .
C02Z C 0.6983(4) 0.4651(6) 0.3734(4) 0.043(4) Uani 1 1 d . . . . .
C030 C 0.6104(5) 0.5242(4) 0.4983(4) 0.032(3) Uani 1 1 d . . . . .
C031 C 0.8898(5) 0.4879(4) 0.5017(4) 0.038(3) Uani 1 1 d . . . . .
O034 O 0.4552(5) 0.1359(4) 0.5451(5) 0.072(4) Uani 1 1 d . . . . .
H034 H 0.476890 0.134721 0.533115 0.108 Uiso 1 1 calc GR . . . .
C035 C 0.6267(4) 0.2548(4) 0.7891(4) 0.028(3) Uani 1 1 d . . . . .
C038 C 0.6417(4) 0.3350(5) 0.2409(4) 0.088(8) Uani 1 1 d . . . . .
C2BA C 0.6193(5) 0.3466(5) 0.2085(4) 0.087(8) Uani 1 1 d G . . . .
H2BA H 0.633080 0.359322 0.189056 0.104 Uiso 1 1 calc R . . . .
C1BA C 0.5761(5) 0.3391(5) 0.2052(4) 0.079(7) Uani 1 1 d G . . . .
H1BA H 0.561091 0.346892 0.183500 0.094 Uiso 1 1 calc R . . . .
C92 C 0.5555(4) 0.3201(6) 0.2343(5) 0.100(10) Uani 1 1 d G . . . .
H92 H 0.526619 0.315088 0.232025 0.120 Uiso 1 1 calc R . . . .
C3BA C 0.5780(5) 0.3085(5) 0.2667(4) 0.076(6) Uani 1 1 d G U . . .
H3BA H 0.564135 0.295712 0.286106 0.091 Uiso 1 1 calc R . . . .
C4CA C 0.6211(5) 0.3159(4) 0.2700(3) 0.065(6) Uani 1 1 d G . . . .
C03A C 0.6761(5) 0.5366(5) 0.3775(4) 0.041(4) Uani 1 1 d . . . . .
C03G C 0.5420(5) 0.2895(4) 0.6626(4) 0.032(3) Uani 1 1 d . . . . .
H03G H 0.555238 0.299202 0.684486 0.038 Uiso 1 1 calc R . . . .
C03H C 0.5402(5) 0.4323(4) 0.3919(4) 0.034(3) Uani 1 1 d . . . . .
C03I C 0.7518(5) 0.0315(5) 0.3703(4) 0.044(4) Uani 1 1 d . . . . .
C03K C 0.6323(11) 0.1117(10) 0.3321(12) 0.125(5) Uani 1 1 d . . . . .
C03P C 0.7704(4) 0.0082(4) 0.3041(4) 0.030(3) Uani 1 1 d . . . . .
C03S C 0.5650(7) 0.3555(7) 0.5981(7) 0.065(3) Uani 1 1 d . U . . .
C03Z C 0.6261(5) 0.2983(4) 0.7304(4) 0.035(3) Uani 1 1 d . . . . .
C042 C 0.7197(5) 0.5146(5) 0.3255(4) 0.041(4) Uani 1 1 d . . . . .
H042 H 0.732693 0.494341 0.311992 0.049 Uiso 1 1 calc R . . . .
C04B C 0.6303(5) 0.2523(5) 0.8283(4) 0.040(4) Uani 1 1 d . . . . .
H04B H 0.629172 0.227224 0.839598 0.048 Uiso 1 1 calc R . . . .
C04D C 0.6285(5) 0.2924(4) 0.7728(4) 0.033(3) Uani 1 1 d . . . . .
C04H C 0.6354(6) 0.2860(5) 0.8511(4) 0.046(4) Uani 1 1 d . . . . .
H04H H 0.637721 0.283258 0.877156 0.055 Uiso 1 1 calc R . . . .
C04P C 0.6371(5) 0.3235(5) 0.8347(4) 0.039(4) Uani 1 1 d . . . . .
H04P H 0.641398 0.346054 0.849763 0.047 Uiso 1 1 calc R . . . .
C04S C 0.6323(5) 0.3276(5) 0.7954(4) 0.033(3) Uani 1 1 d . . . . .
H04S H 0.631516 0.352833 0.784368 0.040 Uiso 1 1 calc R . . . .
C04T C 0.6812(6) 0.5758(5) 0.3648(5) 0.049(4) Uani 1 1 d . . . . .
H04T H 0.669994 0.596876 0.378387 0.059 Uiso 1 1 calc R . . . .
C04U C 0.7887(6) -0.0209(5) 0.2812(4) 0.043(4) Uani 1 1 d . . . . .
H04U H 0.791199 -0.016182 0.255509 0.052 Uiso 1 1 calc R . . . .
C050 C 0.6982(5) 0.5054(4) 0.3586(4) 0.030(3) Uani 1 1 d . . . . .
C057 C 0.7686(5) 0.0016(4) 0.3428(4) 0.036(3) Uani 1 1 d . . . . .
C05K C 0.7854(6) -0.0341(6) 0.3576(5) 0.053(5) Uani 1 1 d . . . . .
H05K H 0.785650 -0.038252 0.383491 0.063 Uiso 1 1 calc R . . . .
C065 C 0.8017(7) -0.0633(6) 0.3342(6) 0.062(5) Uani 1 1 d . . . . .
H065 H 0.811527 -0.087258 0.344483 0.074 Uiso 1 1 calc R . . . .
C06G C 0.8034(6) -0.0570(5) 0.2968(5) 0.051(4) Uani 1 1 d . . . . .
H06G H 0.814259 -0.076661 0.281222 0.061 Uiso 1 1 calc R . . . .
C06K C 0.7023(6) 0.5833(5) 0.3329(5) 0.052(5) Uani 1 1 d . . . . .
H06K H 0.703743 0.609556 0.324137 0.063 Uiso 1 1 calc R . . . .
O086 O 0.6723(5) 0.1134(4) 0.3291(3) 0.054(3) Uani 1 1 d . . . . .
O13 O 0.5516(4) 0.2958(4) 0.4465(4) 0.054(3) Uani 1 1 d . . . . .
O19 O 0.6822(3) 0.3090(4) 0.3126(4) 0.058(4) Uani 1 1 d . . . . .
C37 C 0.6996(4) 0.1700(4) 0.7216(4) 0.032(3) Uani 1 1 d . . . . .
N40 N 0.6501(5) 0.0764(4) 0.6727(4) 0.041(3) Uani 1 1 d . . . . .
C43 C 0.6409(5) 0.5032(5) 0.5209(4) 0.037(4) Uani 1 1 d . . . . .
C44 C 0.5786(5) 0.1905(4) 0.6391(4) 0.033(3) Uani 1 1 d . . . . .
C46 C 0.6831(6) 0.1390(5) 0.7471(5) 0.045(4) Uani 1 1 d . . . . .
N48 N 0.5934(6) 0.4195(5) 0.2937(4) 0.054(4) Uani 1 1 d . . . . .
C49 C 0.7690(5) 0.1974(6) 0.2390(4) 0.043(4) Uani 1 1 d . . . . .
H49 H 0.786298 0.215647 0.251815 0.052 Uiso 1 1 calc R . . . .
C52 C 0.4794(5) 0.2998(4) 0.4290(5) 0.038(3) Uani 1 1 d . . . . .
C54 C 0.7634(4) 0.1582(4) 0.2979(4) 0.032(3) Uani 1 1 d . . . . .
C57 C 0.4841(5) 0.1921(5) 0.7023(4) 0.038(3) Uani 1 1 d . . . . .
H57 H 0.477220 0.199240 0.726745 0.045 Uiso 1 1 calc R . . . .
C59 C 0.4799(7) 0.4288(6) 0.3504(6) 0.064(6) Uani 1 1 d . . . . .
H59 H 0.455448 0.415520 0.342485 0.076 Uiso 1 1 calc R . . . .
C60 C 0.7589(6) 0.2033(6) 0.2016(5) 0.050(4) Uani 1 1 d . . . . .
H60 H 0.770707 0.224525 0.188616 0.060 Uiso 1 1 calc R . . . .
C61 C 0.4499(6) 0.2446(8) 0.5331(6) 0.072(5) Uani 1 1 d . . . . .
H61 H 0.465554 0.265839 0.523950 0.086 Uiso 1 1 calc R . . . .
C62 C 0.5305(6) 0.4827(5) 0.3440(4) 0.049(5) Uani 1 1 d . . . . .
H62 H 0.540529 0.504712 0.330859 0.059 Uiso 1 1 calc R . . . .
C65 C 0.5903(7) 0.3896(5) 0.3210(5) 0.052(5) Uani 1 1 d . . . . .
H65 H 0.565801 0.374215 0.321788 0.063 Uiso 1 1 calc R . . . .
C66 C 0.6265(6) 0.1051(6) 0.7772(6) 0.055(5) Uani 1 1 d . . . . .
H66 H 0.597681 0.100648 0.779700 0.066 Uiso 1 1 calc R . . . .
C68 C 0.4663(5) 0.2034(6) 0.5311(4) 0.043(4) Uani 1 1 d . . . . .
C69 C 0.5139(5) 0.3053(5) 0.4546(6) 0.044(4) Uani 1 1 d . . . . .
C70 C 0.5067(5) 0.1977(5) 0.5150(4) 0.042(4) Uani 1 1 d . . . . .
O71 O 0.6817(6) 0.3436(6) 0.2440(5) 0.089(5) Uani 1 1 d . . . . .
H71 H 0.690570 0.337609 0.265240 0.133 Uiso 1 1 calc GR . . . .
C72 C 0.6458(6) 0.5143(5) 0.5588(4) 0.043(4) Uani 1 1 d . . . . .
H72 H 0.664507 0.499822 0.574208 0.052 Uiso 1 1 calc R . . . .
C73 C 0.4777(5) 0.2742(6) 0.6310(4) 0.046(4) Uani 1 1 d . . . . .
H73A H 0.496520 0.268686 0.610909 0.069 Uiso 1 1 calc GR . . . .
H73B H 0.457310 0.293863 0.622901 0.069 Uiso 1 1 calc GR . . . .
H73C H 0.463423 0.250011 0.637895 0.069 Uiso 1 1 calc GR . . . .
C74 C 0.5890(6) 0.5560(5) 0.5146(5) 0.048(4) Uani 1 1 d . . . . .
H74 H 0.568512 0.569547 0.500259 0.057 Uiso 1 1 calc R . . . .
C75 C 0.7126(6) 0.1150(6) 0.7690(5) 0.054(5) Uani 1 1 d . . . . .
H75 H 0.741496 0.118327 0.765828 0.065 Uiso 1 1 calc R . . . .
C76 C 0.4933(6) 0.4654(7) 0.3322(5) 0.059(5) Uani 1 1 d . . . . .
H76 H 0.476857 0.476889 0.312978 0.071 Uiso 1 1 calc R . . . .
C77 C 0.4538(5) 0.1759(5) 0.6792(5) 0.043(4) Uani 1 1 d . . . . .
H77 H 0.426189 0.174276 0.687251 0.052 Uiso 1 1 calc R . . . .
C78 C 0.4853(8) 0.2797(7) 0.3940(5) 0.065(6) Uani 1 1 d . . . . .
H78 H 0.512147 0.270247 0.388997 0.078 Uiso 1 1 calc R . . . .
C80 C 0.7297(6) 0.1762(6) 0.1825(5) 0.052(4) Uani 1 1 d . . . . .
H80 H 0.720877 0.181150 0.157660 0.062 Uiso 1 1 calc R . . . .
C85 C 0.5045(6) 0.4146(6) 0.3796(5) 0.049(4) Uani 1 1 d . . . . .
H85 H 0.496004 0.391314 0.391663 0.058 Uiso 1 1 calc R . . . .
C88 C 0.7153(7) 0.1432(6) 0.2013(5) 0.061(5) Uani 1 1 d . . . . .
H88 H 0.697663 0.125052 0.188755 0.073 Uiso 1 1 calc R . . . .
C90 C 0.4116(6) 0.2514(9) 0.5485(6) 0.072(5) Uani 1 1 d . . . . .
H90 H 0.401682 0.277480 0.550671 0.086 Uiso 1 1 calc R . . . .
C93 C 0.4783(5) 0.3011(6) 0.6953(5) 0.053(5) Uani 1 1 d . . . . .
H93A H 0.466530 0.278000 0.707252 0.080 Uiso 1 1 calc GR . . . .
H93B H 0.456015 0.319234 0.688035 0.080 Uiso 1 1 calc GR . . . .
H93C H 0.497563 0.314264 0.712656 0.080 Uiso 1 1 calc GR . . . .
C94 C 0.5467(4) 0.1897(5) 0.3795(5) 0.036(3) Uani 1 1 d . . . . .
C95 C 0.5539(5) 0.4683(5) 0.3750(4) 0.039(4) Uani 1 1 d . . . . .
C97 C 0.5107(5) 0.1422(5) 0.4225(5) 0.086(3) Uani 1 1 d . . . . .
H97 H 0.532459 0.147393 0.439953 0.103 Uiso 1 1 calc R . . . .
C58 C 0.5102(5) 0.1609(5) 0.3875(5) 0.086(3) Uani 1 1 d G . . . .
C108 C 0.4777(6) 0.1531(5) 0.3614(4) 0.086(3) Uani 1 1 d G . . . .
C96 C 0.4457(5) 0.1265(5) 0.3703(5) 0.086(3) Uani 1 1 d G . . . .
H96 H 0.423919 0.121267 0.352856 0.103 Uiso 1 1 calc R . . . .
C8CA C 0.4462(5) 0.1077(5) 0.4053(5) 0.086(3) Uani 1 1 d G . . . .
H8CA H 0.424812 0.089903 0.411256 0.103 Uiso 1 1 calc R . . . .
C4DA C 0.4787(5) 0.1155(5) 0.4314(4) 0.086(3) Uani 1 1 d G . . . .
H4DA H 0.479081 0.102965 0.454805 0.103 Uiso 1 1 calc R . . . .
C99 C 0.7214(6) 0.5537(6) 0.3132(5) 0.051(4) Uani 1 1 d . . . . .
H99 H 0.735610 0.559859 0.291396 0.061 Uiso 1 1 calc R . . . .
C100 C 0.5604(8) 0.4243(7) 0.2656(5) 0.075(7) Uani 1 1 d . . . . .
H10A H 0.570741 0.416840 0.241432 0.113 Uiso 1 1 calc GR . . . .
H10B H 0.551463 0.451780 0.264968 0.113 Uiso 1 1 calc GR . . . .
H10C H 0.536932 0.407523 0.271699 0.113 Uiso 1 1 calc GR . . . .
C1AA C 0.4639(5) 0.1613(5) 0.6425(5) 0.044(4) Uani 1 1 d . . . . .
H1AA H 0.443704 0.148617 0.627179 0.052 Uiso 1 1 calc R . . . .
O45 O 0.9606(5) 0.4807(5) 0.5239(5) 0.080(5) Uani 1 1 d . . . . .
H45 H 0.951616 0.458737 0.530051 0.120 Uiso 1 1 calc GR . . . .
O8AA O 0.4794(5) 0.1718(6) 0.3266(5) 0.087(5) Uani 1 1 d . . . . .
C55 C 0.9283(8) 0.5036(6) 0.5101(6) 0.065(6) Uani 1 1 d . . . . .
C56 C 0.8639(8) 0.5541(6) 0.4871(7) 0.073(7) Uani 1 1 d . . . . .
H56 H 0.841996 0.571398 0.480227 0.087 Uiso 1 1 calc R . . . .
C9AA C 0.8572(7) 0.5129(6) 0.4886(5) 0.062(6) Uani 1 1 d . . . . .
H9AA H 0.831251 0.502151 0.480873 0.075 Uiso 1 1 calc R . . . .
C4AA C 0.5968(8) 0.5677(7) 0.5501(6) 0.082(8) Uani 1 1 d . . . . .
H4AA H 0.584020 0.590840 0.558786 0.098 Uiso 1 1 calc R . . . .
C0BA C 0.9031(8) 0.5688(6) 0.4959(7) 0.068(6) Uani 1 1 d . . . . .
H0BA H 0.907531 0.596242 0.493705 0.082 Uiso 1 1 calc R . . . .
C2AA C 0.6069(6) 0.0675(7) 0.6848(6) 0.062(5) Uani 1 1 d . . . . .
H2AA H 0.605691 0.070351 0.711712 0.093 Uiso 1 1 calc GR . . . .
H2AB H 0.599540 0.040616 0.677787 0.093 Uiso 1 1 calc GR . . . .
H2AC H 0.587455 0.085888 0.672852 0.093 Uiso 1 1 calc GR . . . .
C82 C 0.6990(6) 0.0877(7) 0.7941(7) 0.070(7) Uani 1 1 d . . . . .
H82 H 0.718137 0.072634 0.808485 0.083 Uiso 1 1 calc R . . . .
C0AA C 0.6561(7) 0.0827(7) 0.7981(7) 0.072(7) Uani 1 1 d . . . . .
H0AA H 0.646597 0.063827 0.815192 0.086 Uiso 1 1 calc R . . . .
O88 O 0.5553(4) 0.3810(4) 0.4352(4) 0.053(3) Uani 1 1 d . . . . .
C6AA C 0.5659(6) 0.4135(5) 0.4234(4) 0.039(4) Uani 1 1 d . . . . .
C3AA C 0.6854(7) 0.0508(6) 0.6840(7) 0.070(6) Uani 1 1 d . . . . .
H3AA H 0.696162 0.037699 0.662149 0.105 Uiso 1 1 calc GR . . . .
H3AB H 0.675970 0.030981 0.701526 0.105 Uiso 1 1 calc GR . . . .
H3AC H 0.707253 0.066716 0.695740 0.105 Uiso 1 1 calc GR . . . .
C5AA C 0.6238(7) 0.5462(8) 0.5747(6) 0.078(7) Uani 1 1 d . . . . .
H5AA H 0.626827 0.552729 0.600077 0.094 Uiso 1 1 calc R . . . .
C7AA C 0.4555(8) 0.2738(8) 0.3688(6) 0.077(7) Uani 1 1 d . . . . .
H7AA H 0.459889 0.259071 0.347014 0.092 Uiso 1 1 calc R . . . .
C4BA C 0.6309(7) 0.4461(6) 0.2943(6) 0.066(6) Uani 1 1 d . . . . .
H4BA H 0.630100 0.463356 0.315975 0.099 Uiso 1 1 calc GR . . . .
H4BB H 0.630661 0.462063 0.271798 0.099 Uiso 1 1 calc GR . . . .
H4BC H 0.656084 0.430174 0.295618 0.099 Uiso 1 1 calc GR . . . .
C79 C 0.5349(4) 0.1837(4) 0.6540(4) 0.029(3) Uani 1 1 d . . . . .
C5BA C 0.5042(4) 0.1667(5) 0.6311(4) 0.036(3) Uani 1 1 d . . . . .
H5BA H 0.511187 0.158502 0.606993 0.043 Uiso 1 1 calc R . . . .
O98 O 0.5691(6) 0.3318(6) 0.5709(5) 0.085(2) Uani 1 1 d . U . . .
C42 C 0.5224(4) 0.3694(5) 0.6025(6) 0.089(3) Uani 1 1 d . U . . .
C5CA C 0.4946(5) 0.3601(5) 0.5727(5) 0.089(3) Uani 1 1 d G . . . .
H5CA H 0.503675 0.344303 0.552869 0.107 Uiso 1 1 calc R . . . .
C1EA C 0.4534(5) 0.3744(5) 0.5725(5) 0.089(3) Uani 1 1 d G . . . .
H1EA H 0.434845 0.368140 0.552629 0.107 Uiso 1 1 calc R . . . .
C240 C 0.4399(4) 0.3980(5) 0.6022(5) 0.089(3) Uani 1 1 d G . . . .
H240 H 0.412316 0.407550 0.602075 0.107 Uiso 1 1 calc R . . . .
C7DA C 0.4676(6) 0.4073(5) 0.6319(5) 0.089(3) Uani 1 1 d G . . . .
H7DA H 0.458618 0.423123 0.651760 0.107 Uiso 1 1 calc R . . . .
C6CA C 0.5089(5) 0.3930(6) 0.6321(5) 0.089(3) Uani 1 1 d G . . . .
C0CA C 0.3999(8) 0.1813(9) 0.5586(7) 0.077(7) Uani 1 1 d . . . . .
H0CA H 0.381596 0.160781 0.565267 0.092 Uiso 1 1 calc R . . . .
C87 C 0.3879(7) 0.2204(11) 0.5608(6) 0.084(9) Uani 1 1 d . . . . .
H87 H 0.361939 0.226193 0.571191 0.100 Uiso 1 1 calc R . . . .
C9BA C 0.7268(6) 0.1366(5) 0.2395(5) 0.042(4) Uani 1 1 d . . . . .
C8BA C 0.7527(5) 0.1629(5) 0.2585(4) 0.033(3) Uani 1 1 d . . . . .
C7BA C 0.6113(6) 0.0775(5) 0.3157(8) 0.125(5) Uani 1 1 d . . . . .
C152 C 0.5694(6) 0.0734(5) 0.3258(7) 0.125(5) Uani 1 1 d G . . . .
H152 H 0.555941 0.094211 0.338097 0.149 Uiso 1 1 calc R . . . .
C7CA C 0.5477(5) 0.0381(6) 0.3176(8) 0.125(5) Uani 1 1 d G . . . .
H7CA H 0.519688 0.035365 0.324400 0.149 Uiso 1 1 calc R . . . .
C113 C 0.5678(6) 0.0070(5) 0.2993(8) 0.125(5) Uani 1 1 d G . . . .
H113 H 0.553312 -0.016567 0.293769 0.149 Uiso 1 1 calc R . . . .
C5DA C 0.6097(6) 0.0112(5) 0.2891(7) 0.125(5) Uani 1 1 d G . . . .
H5DA H 0.623189 -0.009655 0.276834 0.149 Uiso 1 1 calc R . . . .
C86 C 0.6314(5) 0.0464(6) 0.2973(8) 0.125(5) Uani 1 1 d G . . . .
C6BA C 0.9342(9) 0.5468(8) 0.5071(8) 0.095(10) Uani 1 1 d . . . . .
H6BA H 0.960274 0.558248 0.513254 0.113 Uiso 1 1 calc R . . . .
C1DA C 0.5936(7) 0.1975(10) 0.2657(7) 0.091(9) Uani 1 1 d . . . . .
H1DA H 0.603055 0.173560 0.278380 0.136 Uiso 1 1 calc GR . . . .
H1DB H 0.568887 0.191534 0.250378 0.136 Uiso 1 1 calc GR . . . .
H1DC H 0.586834 0.217465 0.284012 0.136 Uiso 1 1 calc GR . . . .
O2DA O 0.5390(8) 0.3979(7) 0.6604(8) 0.131(9) Uani 1 1 d . . . . .
H2DA H 0.561736 0.389375 0.653286 0.197 Uiso 1 1 calc GR . . . .
N9CA N 0.6283(5) 0.2129(5) 0.2409(4) 0.049(4) Uani 1 1 d . . . . .
C0DA C 0.6208(8) 0.2218(8) 0.2017(5) 0.081(7) Uani 1 1 d . . . . .
H0DA H 0.644269 0.236688 0.192322 0.121 Uiso 1 1 calc GR . . . .
H0DB H 0.595464 0.237292 0.198631 0.121 Uiso 1 1 calc GR . . . .
H0DC H 0.617842 0.197190 0.187771 0.121 Uiso 1 1 calc GR . . . .
O27 O 0.8455(4) 0.4308(4) 0.4947(3) 0.047(3) Uani 1 1 d . . . . .
C3DA C 0.4138(7) 0.2922(10) 0.3770(9) 0.100(10) Uani 1 1 d . . . . .
H3DA H 0.391588 0.289445 0.359520 0.120 Uiso 1 1 calc R . . . .
O87 O 0.9127(4) 0.4212(4) 0.5149(4) 0.055(3) Uani 1 1 d . . . . .
C6DA C 0.8814(5) 0.4428(5) 0.5045(4) 0.040(4) Uani 1 1 d . . . . .
N51 N 0.6206(10) -0.0150(9) 0.3986(9) 0.132(9) Uani 1 1 d . . . . .
C9DA C 0.6187(15) 0.0200(9) 0.4047(10) 0.143(17) Uani 1 1 d . . . . .
H9DA H 0.591733 0.030517 0.400553 0.171 Uiso 1 1 calc R . . . .
C9CA C 0.4076(6) 0.3126(7) 0.4091(6) 0.068(6) Uani 1 1 d . . . . .
H9CA H 0.381625 0.324667 0.413157 0.081 Uiso 1 1 calc R . . . .
C0EA C 0.5892(14) -0.0476(10) 0.3931(10) 0.148(18) Uani 1 1 d . . . . .
H0EA H 0.565726 -0.043116 0.409111 0.222 Uiso 1 1 calc GR . . . .
H0EB H 0.602120 -0.072844 0.399239 0.222 Uiso 1 1 calc GR . . . .
H0EC H 0.579389 -0.047910 0.367191 0.222 Uiso 1 1 calc GR . . . .
C8DA C 0.4397(6) 0.3155(6) 0.4359(5) 0.051(4) Uani 1 1 d . . . . .
C98 C 0.6678(12) -0.0346(10) 0.4041(11) 0.132(9) Uani 1 1 d . . . . .
H98A H 0.681371 -0.035107 0.380193 0.199 Uiso 1 1 calc GR . . . .
H98B H 0.665400 -0.061368 0.413568 0.199 Uiso 1 1 calc GR . . . .
H98C H 0.684255 -0.018697 0.421607 0.199 Uiso 1 1 calc GR . . . .
C2EA C 0.4417(5) 0.1726(7) 0.5458(5) 0.051(5) Uani 1 1 d . . . . .
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
Bi05 Bi01 Bi08 65.153(14) . . ?
Bi05 Bi01 Bi0F 67.665(15) . . ?
Bi0F Bi01 Bi08 132.677(18) . . ?
O00O Bi01 Bi05 99.5(2) . . ?
O00O Bi01 Bi08 160.6(2) . . ?
O00O Bi01 Bi0F 32.9(2) . . ?
O00O Bi01 O00S 152.2(3) . . ?
O00O Bi01 O01B 63.1(3) . . ?
O00P Bi01 Bi05 96.8(2) 7_656 . ?
O00P Bi01 Bi08 88.5(2) 7_656 . ?
O00P Bi01 Bi0F 93.6(2) 7_656 . ?
O00P Bi01 O00O 81.5(3) 7_656 . ?
O00P Bi01 O00R 90.5(3) 7_656 . ?
O00P Bi01 O00S 75.4(3) 7_656 . ?
O00P Bi01 O00V 85.7(3) 7_656 . ?
O00P Bi01 O01B 73.7(3) 7_656 . ?
O00R Bi01 Bi05 34.6(2) . . ?
O00R Bi01 Bi08 98.9(2) . . ?
O00R Bi01 Bi0F 33.9(2) . . ?
O00R Bi01 O00O 64.9(3) . . ?
O00R Bi01 O00S 129.7(3) . . ?
O00R Bi01 O00V 66.2(3) . . ?
O00R Bi01 O01B 127.2(3) . . ?
O00S Bi01 Bi05 98.46(19) . . ?
O00S Bi01 Bi08 34.43(19) . . ?
O00S Bi01 Bi0F 161.5(2) . . ?
O00S Bi01 O01B 95.2(3) . . ?
O00V Bi01 Bi05 33.7(2) . . ?
O00V Bi01 Bi08 32.9(2) . . ?
O00V Bi01 Bi0F 100.1(2) . . ?
O00V Bi01 O00O 129.1(3) . . ?
O00V Bi01 O00S 64.8(3) . . ?
O00V Bi01 O01B 154.7(3) . . ?
O01B Bi01 Bi05 160.8(2) . . ?
O01B Bi01 Bi08 129.6(2) . . ?
O01B Bi01 Bi0F 95.8(2) . . ?
Bi09 Bi02 Bi03 67.346(14) 7_656 . ?
O Bi02 Bi03 94.0(2) . . ?
O Bi02 Bi09 94.3(3) . 7_656 ?
O Bi02 O0AA 73.2(3) . . ?
O Bi02 O012 79.5(3) . . ?
O Bi02 O1AA 83.2(3) . . ?
O Bi02 O015 91.1(3) . . ?
O0AA Bi02 Bi03 146.92(18) . . ?
O0AA Bi02 Bi09 142.11(18) . 7_656 ?
O012 Bi02 Bi03 37.0(2) . . ?
O012 Bi02 Bi09 102.3(2) . 7_656 ?
O012 Bi02 O0AA 110.0(3) . . ?
O1AA Bi02 Bi03 101.9(2) . . ?
O1AA Bi02 Bi09 35.7(2) . 7_656 ?
O1AA Bi02 O0AA 106.5(3) . . ?
O1AA Bi02 O012 132.6(3) . . ?
O015 Bi02 Bi03 32.6(2) . . ?
O015 Bi02 Bi09 35.1(2) . 7_656 ?
O015 Bi02 O0AA 164.2(3) . . ?
O015 Bi02 O012 67.3(3) . . ?
O015 Bi02 O1AA 69.3(3) . . ?
O012 Bi03 Bi02 42.0(2) . . ?
O012 Bi03 O01C 136.8(3) . 7_656 ?
O014 Bi03 Bi02 97.5(3) . . ?
O014 Bi03 O012 84.1(4) . . ?
O014 Bi03 O015 90.8(3) . . ?
O014 Bi03 O01C 87.1(4) . 7_656 ?
O015 Bi03 Bi02 33.6(3) . . ?
O015 Bi03 O012 73.1(3) . . ?
O015 Bi03 O01C 64.7(3) . 7_656 ?
O01C Bi03 Bi02 98.0(2) 7_656 . ?
Bi0E Bi04 Bi07 131.419(19) . 7_656 ?
Bi0H Bi04 Bi07 64.168(14) . 7_656 ?
Bi0H Bi04 Bi0E 67.252(15) . . ?
O00X Bi04 Bi07 98.1(2) . 7_656 ?
O00X Bi04 Bi0E 33.6(2) . . ?
O00X Bi04 Bi0H 34.3(2) . . ?
O00X Bi04 O014 130.4(3) . 7_656 ?
O00X Bi04 O016 64.4(3) . . ?
O2AA Bi04 Bi07 88.7(2) 7_656 7_656 ?
O2AA Bi04 Bi0E 96.1(2) 7_656 . ?
O2AA Bi04 Bi0H 95.8(2) 7_656 . ?
O2AA Bi04 O00X 91.9(3) 7_656 . ?
O2AA Bi04 O014 75.3(3) 7_656 7_656 ?
O2AA Bi04 O016 79.5(3) 7_656 . ?
O2AA Bi04 O01A 87.3(3) 7_656 7_656 ?
O014 Bi04 Bi07 35.49(18) 7_656 7_656 ?
O014 Bi04 Bi0E 162.79(19) 7_656 . ?
O014 Bi04 Bi0H 98.37(18) 7_656 . ?
O016 Bi04 Bi07 158.2(2) . 7_656 ?
O016 Bi04 Bi0E 34.2(2) . . ?
O016 Bi04 Bi0H 98.6(2) . . ?
O016 Bi04 O014 150.8(3) . 7_656 ?
O01A Bi04 Bi07 31.6(2) 7_656 7_656 ?
O01A Bi04 Bi0E 100.2(2) 7_656 . ?
O01A Bi04 Bi0H 33.3(2) 7_656 . ?
O01A Bi04 O00X 66.6(3) 7_656 . ?
O01A Bi04 O014 65.0(3) 7_656 7_656 ?
O01A Bi04 O016 128.5(3) 7_656 . ?
O00R Bi05 Bi01 37.2(3) . . ?
O00R Bi05 O1AA 88.6(3) . 7_656 ?
O00R Bi05 O01X 107.2(3) . . ?
O00R Bi05 O19 84.0(4) . . ?
O00V Bi05 Bi01 37.5(2) . . ?
O00V Bi05 O00R 72.3(3) . . ?
O00V Bi05 O1AA 84.7(3) . 7_656 ?
O00V Bi05 O01X 78.8(4) . . ?
O00V Bi05 O19 148.5(4) . . ?
O1AA Bi05 Bi01 96.0(2) 7_656 . ?
O1AA Bi05 O01X 152.1(4) 7_656 . ?
O1AA Bi05 O19 74.2(3) 7_656 . ?
O01X Bi05 Bi01 84.4(2) . . ?
O01X Bi05 O19 129.1(4) . . ?
O19 Bi05 Bi01 121.1(3) . . ?
O00U Bi06 Bi0G 43.5(2) . . ?
O00U Bi06 O01G 142.5(4) . . ?
O00U Bi06 O028 96.7(4) . . ?
O016 Bi06 Bi0G 62.6(2) . . ?
O016 Bi06 O00U 74.7(3) . . ?
O016 Bi06 O01G 70.7(4) . . ?
O016 Bi06 O028 157.6(4) . . ?
O017 Bi06 Bi0G 44.5(3) . . ?
O017 Bi06 O00U 84.4(3) . . ?
O017 Bi06 O016 85.1(4) . . ?
O017 Bi06 O01G 78.6(4) . . ?
O017 Bi06 O028 73.3(3) . . ?
O01G Bi06 Bi0G 105.5(3) . . ?
O01G Bi06 O028 109.8(4) . . ?
O028 Bi06 Bi0G 96.8(3) . . ?
O014 Bi07 Bi04 44.0(2) . 7_656 ?
O014 Bi07 O01L 142.1(3) . . ?
O01A Bi07 Bi04 33.5(2) . 7_656 ?
O01A Bi07 O014 75.1(3) . . ?
O01A Bi07 O01L 68.1(3) . . ?
O01B Bi07 Bi04 96.8(3) . 7_656 ?
O01B Bi07 O014 85.4(4) . . ?
O01B Bi07 O01A 88.7(4) . . ?
O01B Bi07 O01L 85.5(4) . . ?
O01L Bi07 Bi04 101.1(2) . 7_656 ?
O00S Bi08 Bi01 44.2(3) . . ?
O00S Bi08 O0AA 86.2(3) . 7_656 ?
O00S Bi08 O00V 76.8(4) . . ?
O00S Bi08 O27 73.9(4) . . ?
O0AA Bi08 Bi01 98.4(2) 7_656 . ?
O0AA Bi08 O00V 88.2(3) 7_656 . ?
O0AA Bi08 O27 80.3(4) 7_656 . ?
O00V Bi08 Bi01 35.7(2) . . ?
O00V Bi08 O27 149.1(3) . . ?
O27 Bi08 Bi01 117.7(2) . . ?
O00U Bi09 Bi02 96.0(3) . 7_656 ?
O00U Bi09 O1AA 86.2(3) . 7_656 ?
O00U Bi09 O015 90.1(4) . 7_656 ?
O00U Bi09 O01C 88.5(3) . . ?
O00U Bi09 O19 90.5(4) . . ?
O1AA Bi09 Bi02 38.3(2) 7_656 7_656 ?
O1AA Bi09 O015 72.4(3) 7_656 7_656 ?
O1AA Bi09 O01C 135.3(3) 7_656 . ?
O1AA Bi09 O19 75.1(4) 7_656 . ?
O015 Bi09 Bi02 35.6(2) 7_656 7_656 ?
O015 Bi09 O01C 63.3(3) 7_656 . ?
O015 Bi09 O19 147.3(4) 7_656 . ?
O01C Bi09 Bi02 98.6(2) . 7_656 ?
O19 Bi09 Bi02 112.0(3) . 7_656 ?
O19 Bi09 O01C 149.3(3) . . ?
O00O Bi0A O00W 84.0(3) . . ?
O00O Bi0A O01B 75.3(3) . . ?
O00O Bi0A O02L 116.1(4) . . ?
O00O Bi0A O13 69.1(4) . . ?
O00O Bi0A O88 72.9(4) . . ?
O00O Bi0A O98 147.6(5) . . ?
O00W Bi0A O01B 83.6(4) . . ?
O00W Bi0A O02L 88.2(4) . . ?
O00W Bi0A O13 72.8(4) . . ?
O00W Bi0A O88 135.1(4) . . ?
O00W Bi0A O98 68.7(5) . . ?
O01B Bi0A O02L 165.2(3) . . ?
O01B Bi0A O13 138.8(3) . . ?
O01B Bi0A O88 124.5(4) . . ?
O01B Bi0A O98 84.3(5) . . ?
O02L Bi0A O88 69.5(4) . . ?
O13 Bi0A O02L 48.2(4) . . ?
O13 Bi0A O88 63.2(4) . . ?
O98 Bi0A O02L 81.2(4) . . ?
O98 Bi0A O13 116.0(5) . . ?
O98 Bi0A O88 139.2(5) . . ?
O0AA Bi0B Bi0I 100.1(2) . . ?
O0AA Bi0B O022 166.4(4) . . ?
O010 Bi0B Bi0I 40.7(3) . . ?
O010 Bi0B O0AA 90.0(3) . . ?
O010 Bi0B O022 91.9(4) . . ?
O011 Bi0B Bi0I 36.6(3) . . ?
O011 Bi0B O0AA 85.2(4) . . ?
O011 Bi0B O010 73.3(4) . . ?
O011 Bi0B O022 82.5(4) . . ?
O022 Bi0B Bi0I 73.1(3) . . ?
Bi0G Bi0C Bi0G 92.082(18) . 7_656 ?
Bi0G Bi0C Bi0J 61.740(16) . 7_656 ?
Bi0G Bi0C Bi0J 60.904(15) 7_656 . ?
Bi0G Bi0C Bi0J 61.276(16) . . ?
Bi0J Bi0C Bi0G 61.507(17) 7_656 7_656 ?
Bi0J Bi0C Bi0J 92.65(2) 7_656 . ?
O00N Bi0C Bi0G 99.3(2) . 7_656 ?
O00N Bi0C Bi0G 39.5(2) . . ?
O00N Bi0C Bi0J 98.9(2) . 7_656 ?
O00N Bi0C Bi0J 41.5(2) . . ?
O00N Bi0C O0AA 110.0(3) . . ?
O00N Bi0C O00Y 64.2(2) . . ?
O00N Bi0C O2AA 77.1(3) . 7_656 ?
O00P Bi0C Bi0G 101.0(2) . . ?
O00P Bi0C Bi0G 43.0(2) . 7_656 ?
O00P Bi0C Bi0J 101.6(2) . . ?
O00P Bi0C Bi0J 41.4(2) . 7_656 ?
O00P Bi0C O00N 131.0(3) . . ?
O00P Bi0C O0AA 109.6(3) . . ?
O00P Bi0C O00Y 66.9(2) . . ?
O00P Bi0C O2AA 80.4(3) . 7_656 ?
O Bi0C Bi0G 101.6(2) . . ?
O Bi0C Bi0G 42.5(2) . 7_656 ?
O Bi0C Bi0J 102.1(2) . 7_656 ?
O Bi0C Bi0J 42.2(2) . . ?
O Bi0C O00N 81.2(3) . . ?
O Bi0C O00P 82.2(3) . . ?
O Bi0C O0AA 75.2(3) . . ?
O Bi0C O00Y 67.1(2) . . ?
O Bi0C O2AA 131.5(3) . 7_656 ?
O0AA Bi0C Bi0G 148.23(19) . . ?
O0AA Bi0C Bi0G 104.5(2) . 7_656 ?
O0AA Bi0C Bi0J 103.3(2) . . ?
O0AA Bi0C Bi0J 150.00(19) . 7_656 ?
O00Y Bi0C Bi0G 46.308(12) . . ?
O00Y Bi0C Bi0G 45.774(12) . 7_656 ?
O00Y Bi0C Bi0J 46.791(15) . 7_656 ?
O00Y Bi0C Bi0J 45.855(14) . . ?
O00Y Bi0C O0AA 142.2(2) . . ?
O00Y Bi0C O2AA 64.4(2) . 7_656 ?
O2AA Bi0C Bi0G 39.75(19) 7_656 . ?
O2AA Bi0C Bi0G 99.5(2) 7_656 7_656 ?
O2AA Bi0C Bi0J 41.3(2) 7_656 7_656 ?
O2AA Bi0C Bi0J 98.49(19) 7_656 . ?
O2AA Bi0C O0AA 153.3(3) 7_656 . ?
O00W Bi0D Bi0I 40.5(2) . . ?
O00W Bi0D O011 72.9(3) . . ?
O00W Bi0D O01D 140.5(3) . . ?
O00W Bi0D O98 71.0(5) . . ?
O011 Bi0D Bi0I 39.3(3) . . ?
O011 Bi0D O01D 68.6(3) . . ?
O011 Bi0D O98 143.1(5) . . ?
O012 Bi0D Bi0I 101.9(2) . . ?
O012 Bi0D O00W 87.2(4) . . ?
O012 Bi0D O011 84.0(4) . . ?
O012 Bi0D O01D 80.0(3) . . ?
O012 Bi0D O98 86.4(5) . . ?
O01D Bi0D Bi0I 106.09(19) . . ?
O98 Bi0D Bi0I 109.4(4) . . ?
O98 Bi0D O01D 143.9(5) . . ?
O00X Bi0E Bi04 36.1(2) . . ?
O00X Bi0E O01G 139.6(4) . . ?
O010 Bi0E Bi04 99.8(2) . . ?
O010 Bi0E O00X 90.1(3) . . ?
O010 Bi0E O01G 80.6(3) . . ?
O016 Bi0E Bi04 39.8(2) . . ?
O016 Bi0E O00X 71.9(3) . . ?
O016 Bi0E O010 84.5(4) . . ?
O016 Bi0E O01G 68.1(3) . . ?
O01G Bi0E Bi04 106.8(2) . . ?
O00O Bi0F Bi01 37.3(2) . . ?
O00O Bi0F O00R 71.6(3) . . ?
O00O Bi0F O017 86.5(4) . . ?
O00O Bi0F O028 156.9(4) . . ?
O00O Bi0F O13 69.3(4) . . ?
O00R Bi0F Bi01 36.5(3) . . ?
O00R Bi0F O028 93.9(4) . . ?
O00R Bi0F O13 140.3(4) . . ?
O017 Bi0F Bi01 96.9(3) . . ?
O017 Bi0F O00R 89.1(4) . . ?
O017 Bi0F O028 75.1(4) . . ?
O017 Bi0F O13 82.4(4) . . ?
O028 Bi0F Bi01 130.4(3) . . ?
O028 Bi0F O13 120.6(4) . . ?
O13 Bi0F Bi01 106.1(3) . . ?
Bi0C Bi0G Bi06 101.054(18) . . ?
Bi0C Bi0G Bi06 171.02(2) 7_656 . ?
Bi0C Bi0G Bi0C 87.918(18) . 7_656 ?
Bi0C Bi0G Bi0J 59.214(15) . 7_656 ?
Bi0C Bi0G Bi0J 60.203(15) . . ?
Bi0C Bi0G Bi0J 59.959(16) 7_656 7_656 ?
Bi0C Bi0G Bi0J 58.897(15) 7_656 . ?
Bi0J Bi0G Bi06 125.534(19) . . ?
Bi0J Bi0G Bi06 125.11(2) 7_656 . ?
Bi0J Bi0G Bi0J 90.56(2) 7_656 . ?
O00N Bi0G Bi06 90.1(2) . . ?
O00N Bi0G Bi0C 41.6(2) . . ?
O00N Bi0G Bi0C 96.5(2) . 7_656 ?
O00N Bi0G Bi0J 40.3(2) . . ?
O00N Bi0G Bi0J 98.4(2) . 7_656 ?
O00N Bi0G O00P 78.8(3) . 7_656 ?
O00N Bi0G O 126.7(3) . 7_656 ?
O00N Bi0G O00U 121.8(3) . . ?
O00N Bi0G O00Y 64.0(2) . . ?
O00N Bi0G O017 72.4(3) . . ?
O00P Bi0G Bi06 137.81(18) 7_656 . ?
O00P Bi0G Bi0C 97.12(18) 7_656 . ?
O00P Bi0G Bi0C 38.98(19) 7_656 7_656 ?
O00P Bi0G Bi0J 96.89(18) 7_656 7_656 ?
O00P Bi0G Bi0J 40.35(19) 7_656 . ?
O00P Bi0G O00U 151.3(3) 7_656 . ?
O00P Bi0G O00Y 62.83(18) 7_656 . ?
O00P Bi0G O017 103.7(3) 7_656 . ?
O Bi0G Bi06 138.83(19) 7_656 . ?
O Bi0G Bi0C 97.54(19) 7_656 . ?
O Bi0G Bi0C 38.35(19) 7_656 7_656 ?
O Bi0G Bi0J 42.3(2) 7_656 7_656 ?
O Bi0G Bi0J 95.57(19) 7_656 . ?
O Bi0G O00P 74.5(3) 7_656 7_656 ?
O Bi0G O00U 102.2(3) 7_656 . ?
O Bi0G O00Y 62.84(19) 7_656 . ?
O Bi0G O017 158.6(3) 7_656 . ?
O00U Bi0G Bi06 36.64(19) . . ?
O00U Bi0G Bi0C 111.5(2) . . ?
O00U Bi0G Bi0C 139.62(19) . 7_656 ?
O00U Bi0G Bi0J 99.0(2) . 7_656 ?
O00U Bi0G Bi0J 161.39(19) . . ?
O00U Bi0G O00Y 141.7(2) . . ?
O00U Bi0G O017 68.8(3) . . ?
O00Y Bi0G Bi06 145.26(2) . . ?
O00Y Bi0G Bi0C 44.208(12) . . ?
O00Y Bi0G Bi0C 43.710(12) . 7_656 ?
O00Y Bi0G Bi0J 45.314(15) . 7_656 ?
O00Y Bi0G Bi0J 45.249(14) . . ?
O00Y Bi0G O017 136.0(2) . . ?
O2AA Bi0G Bi06 89.5(2) 7_656 . ?
O2AA Bi0G Bi0C 97.2(2) 7_656 7_656 ?
O2AA Bi0G Bi0C 44.7(2) 7_656 . ?
O2AA Bi0G Bi0J 38.8(2) 7_656 7_656 ?
O2AA Bi0G Bi0J 102.1(2) 7_656 . ?
O2AA Bi0G O00N 83.9(3) 7_656 . ?
O2AA Bi0G O00P 128.7(3) 7_656 7_656 ?
O2AA Bi0G O 78.5(3) 7_656 7_656 ?
O2AA Bi0G O00U 76.6(3) 7_656 . ?
O2AA Bi0G O00Y 66.2(2) 7_656 . ?
O2AA Bi0G O017 116.3(3) 7_656 . ?
O017 Bi0G Bi06 34.9(2) . . ?
O017 Bi0G Bi0C 142.5(2) . 7_656 ?
O017 Bi0G Bi0C 103.8(2) . . ?
O017 Bi0G Bi0J 155.1(2) . 7_656 ?
O017 Bi0G Bi0J 96.0(2) . . ?
O00S Bi0H Bi04 95.1(2) 7_656 . ?
O00S Bi0H O01L 86.6(3) 7_656 7_656 ?
O00S Bi0H O01Z 156.1(4) 7_656 . ?
O00X Bi0H Bi04 36.6(2) . . ?
O00X Bi0H O00S 89.7(4) . 7_656 ?
O00X Bi0H O01L 138.3(3) . 7_656 ?
O00X Bi0H O01Z 104.1(4) . . ?
O01A Bi0H Bi04 35.8(2) 7_656 . ?
O01A Bi0H O00S 87.6(3) 7_656 7_656 ?
O01A Bi0H O00X 71.2(3) 7_656 . ?
O01A Bi0H O01L 67.2(3) 7_656 7_656 ?
O01A Bi0H O01Z 78.8(4) 7_656 . ?
O01L Bi0H Bi04 102.5(2) 7_656 . ?
O01L Bi0H O01Z 70.0(4) 7_656 . ?
O01Z Bi0H Bi04 85.2(3) . . ?
Bi0D Bi0I Bi0B 67.714(15) . . ?
O00N Bi0I Bi0B 92.6(2) . . ?
O00N Bi0I Bi0D 95.2(2) . . ?
O00N Bi0I O00W 80.2(3) . . ?
O00N Bi0I O010 83.1(3) . . ?
O00N Bi0I O011 81.9(3) . . ?
O00N Bi0I O017 72.5(3) . . ?
O00N Bi0I O01R 148.0(3) . . ?
O00W Bi0I Bi0B 102.5(2) . . ?
O00W Bi0I Bi0D 37.4(2) . . ?
O00W Bi0I O010 133.3(3) . . ?
O00W Bi0I O017 107.2(3) . . ?
O00W Bi0I O01R 75.4(3) . . ?
O010 Bi0I Bi0B 35.3(2) . . ?
O010 Bi0I Bi0D 102.4(2) . . ?
O010 Bi0I O017 108.7(3) . . ?
O010 Bi0I O01R 98.8(3) . . ?
O011 Bi0I Bi0B 34.1(2) . . ?
O011 Bi0I Bi0D 37.7(2) . . ?
O011 Bi0I O00W 68.8(3) . . ?
O011 Bi0I O010 65.9(3) . . ?
O011 Bi0I O017 154.4(3) . . ?
O011 Bi0I O01R 70.2(3) . . ?
O017 Bi0I Bi0B 143.60(19) . . ?
O017 Bi0I Bi0D 144.55(19) . . ?
O01R Bi0I Bi0B 73.1(2) . . ?
O01R Bi0I Bi0D 53.0(2) . . ?
O01R Bi0I O017 134.6(3) . . ?
Bi0C Bi0J Bi0C 87.36(2) 7_656 . ?
Bi0C Bi0J Bi0G 59.044(16) 7_656 7_656 ?
Bi0C Bi0J Bi0G 58.522(17) . . ?
Bi0C Bi0J Bi0G 59.139(17) . 7_656 ?
Bi0C Bi0J Bi0G 59.595(17) 7_656 . ?
Bi0G Bi0J Bi0G 89.43(2) 7_656 . ?
O00N Bi0J Bi0C 94.8(2) . 7_656 ?
O00N Bi0J Bi0C 40.9(2) . . ?
O00N Bi0J Bi0G 97.1(2) . 7_656 ?
O00N Bi0J Bi0G 37.8(2) . . ?
O00N Bi0J O 76.5(3) . . ?
O00N Bi0J O00W 66.8(3) . . ?
O00N Bi0J O00Y 62.0(2) . . ?
O00N Bi0J O01B 115.2(3) . . ?
O00P Bi0J Bi0C 97.1(2) 7_656 . ?
O00P Bi0J Bi0C 39.14(19) 7_656 7_656 ?
O00P Bi0J Bi0G 42.1(2) 7_656 . ?
O00P Bi0J Bi0G 96.26(19) 7_656 7_656 ?
O00P Bi0J O00N 78.0(3) 7_656 . ?
O00P Bi0J O 125.8(3) 7_656 . ?
O00P Bi0J O00W 105.7(3) 7_656 . ?
O00P Bi0J O00Y 63.51(19) 7_656 . ?
O00P Bi0J O01B 73.0(3) 7_656 . ?
O Bi0J Bi0C 37.88(19) . . ?
O Bi0J Bi0C 97.13(19) . 7_656 ?
O Bi0J Bi0G 94.71(19) . . ?
O Bi0J Bi0G 42.0(2) . 7_656 ?
O Bi0J O00W 106.7(3) . . ?
O Bi0J O00Y 62.30(18) . . ?
O Bi0J O01B 160.8(3) . . ?
O00W Bi0J Bi0C 95.56(18) . . ?
O00W Bi0J Bi0C 144.57(19) . 7_656 ?
O00W Bi0J Bi0G 148.67(18) . 7_656 ?
O00W Bi0J Bi0G 92.09(19) . . ?
O00Y Bi0J Bi0C 43.251(14) . . ?
O00Y Bi0J Bi0C 44.105(14) . 7_656 ?
O00Y Bi0J Bi0G 44.749(14) . 7_656 ?
O00Y Bi0J Bi0G 44.685(15) . . ?
O00Y Bi0J O00W 128.78(19) . . ?
O2AA Bi0J Bi0C 95.0(2) . . ?
O2AA Bi0J Bi0C 44.8(2) . 7_656 ?
O2AA Bi0J Bi0G 37.4(2) . 7_656 ?
O2AA Bi0J Bi0G 100.9(2) . . ?
O2AA Bi0J O00N 126.7(3) . . ?
O2AA Bi0J O00P 81.6(3) . 7_656 ?
O2AA Bi0J O 76.9(3) . . ?
O2AA Bi0J O00W 166.3(3) . . ?
O2AA Bi0J O00Y 64.8(2) . . ?
O2AA Bi0J O01B 104.7(3) . . ?
O01B Bi0J Bi0C 156.0(2) . . ?
O01B Bi0J Bi0C 97.1(2) . 7_656 ?
O01B Bi0J Bi0G 103.7(2) . . ?
O01B Bi0J Bi0G 142.1(2) . 7_656 ?
O01B Bi0J O00W 67.4(3) . . ?
O01B Bi0J O00Y 136.1(2) . . ?
O01E Ti0K O018 83.0(4) . . ?
O01E Ti0K O01I 164.7(4) . . ?
O01E Ti0K O01Q 95.2(4) . . ?
O01I Ti0K O018 82.1(4) . . ?
O01Q Ti0K O018 89.9(4) . . ?
O01Q Ti0K O01I 88.1(4) . . ?
O01T Ti0K O018 96.7(4) . . ?
O01T Ti0K O01E 92.8(4) . . ?
O01T Ti0K O01I 85.7(4) . . ?
O01T Ti0K O01Q 170.2(4) . . ?
O01U Ti0K O018 174.4(4) . . ?
O01U Ti0K O01E 98.4(4) . . ?
O01U Ti0K O01I 96.8(4) . . ?
O01U Ti0K O01Q 84.6(4) . . ?
O01U Ti0K O01T 88.7(4) . . ?
O01F Ti0L O020 83.8(5) . . ?
O01O Ti0L O01F 87.8(4) . . ?
O01O Ti0L O020 79.6(4) . . ?
O01W Ti0L O01F 95.9(5) . . ?
O01W Ti0L O01O 163.2(5) . . ?
O01W Ti0L O020 84.5(4) . . ?
O01W Ti0L O021 91.4(5) . . ?
O01W Ti0L O026 99.4(5) . . ?
O021 Ti0L O01F 172.3(5) . . ?
O021 Ti0L O01O 86.0(4) . . ?
O021 Ti0L O020 99.6(5) . . ?
O021 Ti0L O026 91.6(5) . . ?
O026 Ti0L O01F 84.6(5) . . ?
O026 Ti0L O01O 97.3(4) . . ?
O026 Ti0L O020 168.1(5) . . ?
O01Y Ti0M O023 84.2(5) . . ?
O01Y Ti0M O086 84.2(5) . . ?
O023 Ti0M O086 83.3(5) . . ?
O02E Ti0M O01Y 98.8(5) . . ?
O02E Ti0M O023 86.2(4) . . ?
O02E Ti0M O02G 96.9(5) . . ?
O02E Ti0M O086 168.7(5) . . ?
O02G Ti0M O01Y 83.8(5) . . ?
O02G Ti0M O023 167.9(5) . . ?
O02G Ti0M O086 94.3(5) . . ?
O02H Ti0M O01Y 168.0(5) . . ?
O02H Ti0M O023 99.0(5) . . ?
O02H Ti0M O02E 92.9(5) . . ?
O02H Ti0M O02G 92.5(5) . . ?
O02H Ti0M O086 84.7(5) . . ?
Bi0C O00N Bi0J 97.6(3) . . ?
Bi0G O00N Bi0C 98.9(3) . . ?
Bi0G O00N Bi0J 101.9(3) . . ?
Bi0I O00N Bi0C 118.1(4) . . ?
Bi0I O00N Bi0G 122.0(4) . . ?
Bi0I O00N Bi0J 114.2(4) . . ?
Bi0A O00O Bi01 113.2(4) . . ?
Bi0F O00O Bi01 109.8(4) . . ?
Bi0F O00O Bi0A 125.8(4) . . ?
Bi01 O00P Bi0C 122.2(4) 7_656 . ?
Bi01 O00P Bi0G 116.4(3) 7_656 7_656 ?
Bi01 O00P Bi0J 118.5(4) 7_656 7_656 ?
Bi0C O00P Bi0G 98.0(3) . 7_656 ?
Bi0C O00P Bi0J 99.5(3) . 7_656 ?
Bi0J O00P Bi0G 97.6(3) 7_656 7_656 ?
Bi02 O Bi0C 120.3(4) . . ?
Bi02 O Bi0G 118.8(4) . 7_656 ?
Bi02 O Bi0J 118.3(4) . . ?
Bi0C O Bi0G 99.1(3) . 7_656 ?
Bi0C O Bi0J 99.9(3) . . ?
Bi0G O Bi0J 95.7(3) 7_656 . ?
Bi05 O00R Bi01 108.2(4) . . ?
Bi0F O00R Bi01 109.6(4) . . ?
Bi0F O00R Bi05 138.7(5) . . ?
Bi08 O00S Bi01 101.4(4) . . ?
Bi08 O00S Bi0H 120.5(4) . 7_656 ?
Bi0H O00S Bi01 124.7(4) 7_656 . ?
Bi08 O0AA Bi02 115.4(4) 7_656 . ?
Bi08 O0AA Bi0B 121.7(4) 7_656 . ?
Bi08 O0AA Bi0C 106.6(3) 7_656 . ?
Bi0B O0AA Bi02 109.1(3) . . ?
Bi0B O0AA Bi0C 108.0(3) . . ?
Bi0C O0AA Bi02 91.3(3) . . ?
Bi06 O00U Bi0G 99.8(3) . . ?
Bi09 O00U Bi06 126.3(4) . . ?
Bi09 O00U Bi0G 114.7(4) . . ?
Bi05 O00V Bi01 108.7(4) . . ?
Bi05 O00V Bi08 134.1(4) . . ?
Bi08 O00V Bi01 111.5(4) . . ?
Bi0A O00W Bi0I 122.1(4) . . ?
Bi0A O00W Bi0J 101.2(3) . . ?
Bi0D O00W Bi0A 123.8(4) . . ?
Bi0D O00W Bi0I 102.2(3) . . ?
Bi0D O00W Bi0J 104.9(4) . . ?
Bi0I O00W Bi0J 98.3(3) . . ?
Bi0E O00X Bi04 110.3(4) . . ?
Bi0E O00X Bi0H 137.8(5) . . ?
Bi0H O00X Bi04 109.1(4) . . ?
Bi0C O00Y Bi0C 180.0 . 7_656 ?
Bi0C O00Y Bi0G 89.484(16) 7_656 7_656 ?
Bi0C O00Y Bi0G 90.514(16) . 7_656 ?
Bi0C O00Y Bi0G 89.485(16) . . ?
Bi0C O00Y Bi0G 90.518(16) 7_656 . ?
Bi0C O00Y Bi0J 89.104(18) 7_656 . ?
Bi0C O00Y Bi0J 89.103(18) . 7_656 ?
Bi0C O00Y Bi0J 90.895(18) . . ?
Bi0C O00Y Bi0J 90.899(18) 7_656 7_656 ?
Bi0G O00Y Bi0G 180.0 . 7_656 ?
Bi0G O00Y Bi0J 90.065(18) . . ?
Bi0G O00Y Bi0J 89.937(18) 7_656 . ?
Bi0G O00Y Bi0J 89.936(18) . 7_656 ?
Bi0G O00Y Bi0J 90.062(18) 7_656 7_656 ?
Bi0J O00Y Bi0J 180.00(2) 7_656 . ?
Bi04 O2AA Bi0C 117.6(4) 7_656 7_656 ?
Bi04 O2AA Bi0G 118.2(4) 7_656 7_656 ?
Bi04 O2AA Bi0J 122.2(4) 7_656 . ?
Bi0G O2AA Bi0C 95.5(3) 7_656 7_656 ?
Bi0G O2AA Bi0J 103.8(3) 7_656 . ?
Bi0J O2AA Bi0C 94.0(3) . 7_656 ?
Bi0B O010 Bi0I 104.1(4) . . ?
Bi0E O010 Bi0B 131.4(5) . . ?
Bi0E O010 Bi0I 117.1(4) . . ?
Bi0B O011 Bi0D 131.7(4) . . ?
Bi0B O011 Bi0I 109.3(4) . . ?
Bi0D O011 Bi0I 103.0(4) . . ?
Bi03 O012 Bi02 101.1(3) . . ?
Bi0D O012 Bi02 119.5(4) . . ?
Bi0D O012 Bi03 127.1(4) . . ?
Bi05 O1AA Bi02 124.0(4) 7_656 . ?
Bi09 O1AA Bi02 106.0(3) 7_656 . ?
Bi09 O1AA Bi05 120.5(4) 7_656 7_656 ?
Bi03 O014 Bi04 125.2(4) . 7_656 ?
Bi03 O014 Bi07 123.9(4) . . ?
Bi07 O014 Bi04 100.5(3) . 7_656 ?
Bi03 O015 Bi02 113.7(4) . . ?
Bi03 O015 Bi09 135.5(5) . 7_656 ?
Bi09 O015 Bi02 109.3(4) 7_656 . ?
Bi06 O016 Bi04 115.1(4) . . ?
Bi0E O016 Bi04 106.0(4) . . ?
Bi0E O016 Bi06 121.9(4) . . ?
Bi06 O017 Bi0G 100.6(3) . . ?
Bi06 O017 Bi0I 112.4(4) . . ?
Bi0F O017 Bi06 123.1(4) . . ?
Bi0F O017 Bi0G 113.7(4) . . ?
Bi0F O017 Bi0I 109.9(4) . . ?
Bi0G O017 Bi0I 92.6(3) . . ?
C44 O018 Ti0K 133.7(8) . . ?
Bi07 O01A Bi04 114.9(4) . 7_656 ?
Bi0H O01A Bi04 110.9(4) 7_656 7_656 ?
Bi0H O01A Bi07 131.4(4) 7_656 . ?
Bi07 O01B Bi01 124.4(5) . . ?
Bi07 O01B Bi0A 123.4(4) . . ?
Bi07 O01B Bi0J 109.2(4) . . ?
Bi0A O01B Bi01 96.1(3) . . ?
Bi0A O01B Bi0J 104.9(4) . . ?
Bi0J O01B Bi01 93.8(3) . . ?
Bi03 O01C Bi09 96.0(3) 7_656 . ?
C54 O01C Bi03 140.4(9) . 7_656 ?
C54 O01C Bi09 121.8(9) . . ?
C44 O01D Bi0D 112.5(9) . . ?
C02Y O01E Ti0K 133.5(9) . . ?
C6AA O01F Ti0L 135.6(9) . . ?
Bi06 O01G Bi0E 87.7(3) . . ?
C94 O01G Bi06 104.4(10) . . ?
C94 O01G Bi0E 126.4(10) . . ?
C37 O01I Ti0K 130.1(9) . . ?
Bi07 O01L Bi0H 92.2(3) . 7_656 ?
C02M O01L Bi07 129.1(9) . . ?
C02M O01L Bi0H 138.0(9) . 7_656 ?
C02Z O01O Ti0L 130.5(10) . . ?
C03Z O01Q Ti0K 136.4(9) . . ?
C70 O01R Bi0I 129.7(10) . . ?
C02T O01T Ti0K 125.2(8) . . ?
C035 O01U Ti0K 135.4(9) . . ?
C030 O01W Ti0L 134.7(10) . . ?
C02Z O01X Bi05 131.6(11) . . ?
C54 O01Y Ti0M 135.1(10) . . ?
C03I O01Z Bi0H 133.2(12) . . ?
C02M O020 Ti0L 133.0(9) . . ?
C03A O021 Ti0L 128.5(11) . . ?
C70 O022 Bi0B 126.6(10) . . ?
C03I O023 Ti0M 133.1(10) . . ?
C95 O026 Ti0L 134.5(10) . . ?
Bi0F O028 Bi06 87.5(4) . . ?
C02F O028 Bi06 118.4(10) . . ?
C02F O028 Bi0F 118.8(10) . . ?
C03P O02E Ti0M 131.1(9) . . ?
O028 C02F C4CA 112.2(12) . . ?
O028 C02F O19 127.7(16) . . ?
O19 C02F C4CA 120.1(13) . . ?
C9BA O02G Ti0M 133.9(11) . . ?
C86 O02H Ti0M 133.3(12) . . ?
C03G N02I C73 121.3(13) . . ?
C03G N02I C93 119.7(14) . . ?
C73 N02I C93 119.0(13) . . ?
C69 O02L Bi0A 93.5(10) . . ?
O01L C02M O020 119.0(12) . . ?
O01L C02M C43 122.6(12) . . ?
O020 C02M C43 118.4(12) . . ?
C46 C02T O01T 121.3(13) . . ?
C46 C02T C66 121.6(15) . . ?
C66 C02T O01T 116.8(12) . . ?
O01K C02U N40 125.5(18) . . ?
O01M C02V N9CA 126.8(14) . . ?
O01E C02Y C57 120.6(13) . . ?
O01E C02Y C79 122.8(12) . . ?
C57 C02Y C79 116.4(13) . . ?
O01O C02Z C050 122.3(13) . . ?
O01X C02Z O01O 118.9(16) . . ?
O01X C02Z C050 118.5(13) . . ?
O01W C030 C43 121.8(12) . . ?
O01W C030 C74 120.0(14) . . ?
C74 C030 C43 118.1(14) . . ?
C55 C031 C9AA 119.7(16) . . ?
C55 C031 C6DA 121.5(16) . . ?
C9AA C031 C6DA 118.7(15) . . ?
O01U C035 C04B 118.7(13) . . ?
O01U C035 C04D 123.4(12) . . ?
C04D C035 C04B 117.8(14) . . ?
C2BA C038 C4CA 120.0 . . ?
O71 C038 C2BA 119.0(13) . . ?
O71 C038 C4CA 121.0(13) . . ?
C1BA C2BA C038 120.0 . . ?
C92 C1BA C2BA 120.0 . . ?
C1BA C92 C3BA 120.0 . . ?
C4CA C3BA C92 120.0 . . ?
C038 C4CA C02F 123.8(10) . . ?
C3BA C4CA C02F 116.2(10) . . ?
C3BA C4CA C038 120.0 . . ?
O021 C03A C04T 119.3(14) . . ?
O021 C03A C050 121.7(13) . . ?
C04T C03A C050 118.0(14) . . ?
O01H C03G N02I 127.3(15) . . ?
C85 C03H C95 120.1(14) . . ?
C85 C03H C6AA 119.7(15) . . ?
C95 C03H C6AA 120.2(14) . . ?
O01Z C03I O023 120.6(14) . . ?
O01Z C03I C057 122.3(15) . . ?
O023 C03I C057 116.9(13) . . ?
O025 C03K O086 123(3) . . ?
O025 C03K C7BA 120(3) . . ?
O086 C03K C7BA 117(2) . . ?
O02E C03P C04U 117.9(13) . . ?
O02E C03P C057 122.9(12) . . ?
C057 C03P C04U 119.3(14) . . ?
O02A C03S O98 123(2) . . ?
O02A C03S C42 124(2) . . ?
O98 C03S C42 114(2) . . ?
O01Q C03Z C04D 116.6(13) . . ?
O029 C03Z O01Q 123.2(14) . . ?
O029 C03Z C04D 120.2(13) . . ?
C99 C042 C050 119.5(14) . . ?
C04H C04B C035 122.4(16) . . ?
C035 C04D C03Z 121.9(12) . . ?
C035 C04D C04S 121.1(14) . . ?
C04S C04D C03Z 117.0(13) . . ?
C04P C04H C04B 119.6(14) . . ?
C04H C04P C04S 120.0(14) . . ?
C04P C04S C04D 119.0(15) . . ?
C06K C04T C03A 120.6(15) . . ?
C06G C04U C03P 120.4(15) . . ?
C03A C050 C02Z 120.3(12) . . ?
C042 C050 C02Z 120.6(12) . . ?
C042 C050 C03A 119.1(13) . . ?
C03P C057 C03I 123.9(14) . . ?
C03P C057 C05K 118.6(14) . . ?
C05K C057 C03I 117.5(14) . . ?
C065 C05K C057 121.3(17) . . ?
C06G C065 C05K 120.3(18) . . ?
C065 C06G C04U 120.1(16) . . ?
C04T C06K C99 121.8(16) . . ?
C03K O086 Ti0M 134.8(16) . . ?
Bi0A O13 Bi0F 86.6(3) . . ?
C69 O13 Bi0A 95.2(12) . . ?
C69 O13 Bi0F 138.0(10) . . ?
Bi09 O19 Bi05 87.2(3) . . ?
C02F O19 Bi05 129.1(10) . . ?
C02F O19 Bi09 130.7(10) . . ?
O019 C37 O01I 119.6(13) . . ?
O019 C37 C46 120.0(14) . . ?
O01I C37 C46 120.3(13) . . ?
C02U N40 C2AA 119.5(16) . . ?
C02U N40 C3AA 119.6(15) . . ?
C3AA N40 C2AA 120.9(15) . . ?
C030 C43 C02M 122.6(13) . . ?
C72 C43 C02M 119.5(12) . . ?
C72 C43 C030 117.8(13) . . ?
O018 C44 O01D 122.2(13) . . ?
O018 C44 C79 120.3(11) . . ?
O01D C44 C79 117.5(14) . . ?
C02T C46 C37 123.0(15) . . ?
C02T C46 C75 118.0(14) . . ?
C75 C46 C37 118.8(16) . . ?
C65 N48 C100 119.9(19) . . ?
C65 N48 C4BA 119.4(17) . . ?
C100 N48 C4BA 120.7(17) . . ?
C60 C49 C8BA 120.0(17) . . ?
C69 C52 C78 120.2(16) . . ?
C8DA C52 C69 121.8(15) . . ?
C8DA C52 C78 118.0(17) . . ?
O01C C54 O01Y 121.1(14) . . ?
O01C C54 C8BA 119.6(14) . . ?
O01Y C54 C8BA 119.2(13) . . ?
C77 C57 C02Y 121.9(14) . . ?
C85 C59 C76 117.6(18) . . ?
C49 C60 C80 119.6(17) . . ?
C90 C61 C68 120(2) . . ?
C76 C62 C95 121.9(18) . . ?
O01J C65 N48 121.4(19) . . ?
C02T C66 C0AA 118.5(16) . . ?
C70 C68 C61 117.7(17) . . ?
C2EA C68 C61 117.9(17) . . ?
C2EA C68 C70 124.4(18) . . ?
O02L C69 C52 118.0(14) . . ?
O13 C69 O02L 119.6(17) . . ?
O13 C69 C52 122.3(18) . . ?
O01R C70 C68 119.7(16) . . ?
O022 C70 O01R 120.0(15) . . ?
O022 C70 C68 120.2(17) . . ?
C5AA C72 C43 122.9(15) . . ?
C4AA C74 C030 122.3(16) . . ?
C82 C75 C46 120.9(17) . . ?
C62 C76 C59 118.7(15) . . ?
C57 C77 C1AA 120.9(13) . . ?
C7AA C78 C52 124(2) . . ?
C88 C80 C60 119.2(16) . . ?
C03H C85 C59 123.7(18) . . ?
C80 C88 C9BA 120.9(19) . . ?
C87 C90 C61 121(3) . . ?
O01G C94 O02P 123.0(15) . . ?
O01G C94 C58 118.0(15) . . ?
O02P C94 C58 119.0(15) . . ?
O026 C95 C03H 125.0(14) . . ?
O026 C95 C62 117.3(16) . . ?
C62 C95 C03H 117.7(17) . . ?
C58 C97 C4DA 120.0 . . ?
C97 C58 C94 117.2(12) . . ?
C108 C58 C94 122.8(12) . . ?
C108 C58 C97 120.0 . . ?
C58 C108 C96 120.0 . . ?
O8AA C108 C58 117.5(13) . . ?
O8AA C108 C96 122.4(13) . . ?
C8CA C96 C108 120.0 . . ?
C4DA C8CA C96 120.0 . . ?
C8CA C4DA C97 120.0 . . ?
C06K C99 C042 120.4(16) . . ?
C5BA C1AA C77 117.3(14) . . ?
C031 C55 O45 122.0(17) . . ?
C031 C55 C6BA 119(2) . . ?
O45 C55 C6BA 119(2) . . ?
C0BA C56 C9AA 119(2) . . ?
C56 C9AA C031 119.3(19) . . ?
C74 C4AA C5AA 122.1(18) . . ?
C6BA C0BA C56 123.5(19) . . ?
C75 C82 C0AA 118.9(18) . . ?
C82 C0AA C66 122.0(17) . . ?
C6AA O88 Bi0A 124.6(11) . . ?
O01F C6AA C03H 119.6(14) . . ?
O88 C6AA O01F 121.6(14) . . ?
O88 C6AA C03H 118.7(16) . . ?
C72 C5AA C4AA 116.2(18) . . ?
C78 C7AA C3DA 116(2) . . ?
C02Y C79 C44 119.0(13) . . ?
C5BA C79 C02Y 121.0(13) . . ?
C5BA C79 C44 119.8(12) . . ?
C1AA C5BA C79 122.2(14) . . ?
Bi0D O98 Bi0A 93.0(6) . . ?
C03S O98 Bi0A 131.0(15) . . ?
C03S O98 Bi0D 134.9(16) . . ?
C5CA C42 C03S 115.0(16) . . ?
C5CA C42 C6CA 120.0 . . ?
C6CA C42 C03S 124.9(17) . . ?
C42 C5CA C1EA 120.0 . . ?
C240 C1EA C5CA 120.0 . . ?
C7DA C240 C1EA 120.0 . . ?
C240 C7DA C6CA 120.0 . . ?
C7DA C6CA C42 120.0 . . ?
O2DA C6CA C42 113.4(15) . . ?
O2DA C6CA C7DA 126.5(15) . . ?
C87 C0CA C2EA 118(2) . . ?
C90 C87 C0CA 124(2) . . ?
O02G C9BA C88 115.8(17) . . ?
O02G C9BA C8BA 123.7(14) . . ?
C8BA C9BA C88 120.4(16) . . ?
C54 C8BA C49 118.4(14) . . ?
C9BA C8BA C49 119.6(14) . . ?
C9BA C8BA C54 122.0(14) . . ?
C152 C7BA C03K 114.1(17) . . ?
C152 C7BA C86 120.0 . . ?
C86 C7BA C03K 124.8(18) . . ?
C7CA C152 C7BA 120.0 . . ?
C152 C7CA C113 120.0 . . ?
C5DA C113 C7CA 120.0 . . ?
C113 C5DA C86 120.0 . . ?
O02H C86 C7BA 125.0(14) . . ?
O02H C86 C5DA 113.6(14) . . ?
C5DA C86 C7BA 120.0 . . ?
C0BA C6BA C55 119(2) . . ?
C02V N9CA C1DA 117.0(14) . . ?
C02V N9CA C0DA 120.9(17) . . ?
C0DA N9CA C1DA 122.0(18) . . ?
C6DA O27 Bi08 144.1(10) . . ?
C9CA C3DA C7AA 122(2) . . ?
O27 C6DA C031 117.2(16) . . ?
O27 C6DA O87 126.6(17) . . ?
O87 C6DA C031 116.1(14) . . ?
C9DA N51 C0EA 135(4) . . ?
C9DA N51 C98 115(4) . . ?
C0EA N51 C98 109(3) . . ?
N51 C9DA O01P 134(5) . . ?
C3DA C9CA C8DA 119.8(17) . . ?
O02O C8DA C52 123.8(16) . . ?
O02O C8DA C9CA 115.7(16) . . ?
C9CA C8DA C52 120.6(17) . . ?
O034 C2EA C68 120.1(17) . . ?
O034 C2EA C0CA 120.0(19) . . ?
C68 C2EA C0CA 120(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi01 Bi05 3.5817(7) . ?
Bi01 Bi08 3.6766(7) . ?
Bi01 Bi0F 3.6134(7) . ?
Bi01 O00O 2.328(9) . ?
Bi01 O00P 2.109(8) 7_656 ?
Bi01 O00R 2.280(10) . ?
Bi01 O00S 2.613(10) . ?
Bi01 O00V 2.304(9) . ?
Bi01 O01B 2.740(10) . ?
Bi02 Bi03 3.6091(7) . ?
Bi02 Bi09 3.5404(7) 7_656 ?
Bi02 O 2.099(8) . ?
Bi02 O0AA 2.748(9) . ?
Bi02 O012 2.461(8) . ?
Bi02 O1AA 2.285(9) . ?
Bi02 O015 2.184(9) . ?
Bi03 O012 2.211(9) . ?
Bi03 O014 2.106(8) . ?
Bi03 O015 2.126(9) . ?
Bi03 O01C 2.640(10) 7_656 ?
Bi04 Bi07 3.6827(7) 7_656 ?
Bi04 Bi0E 3.5990(7) . ?
Bi04 Bi0H 3.5843(7) . ?
Bi04 O00X 2.260(9) . ?
Bi04 O2AA 2.114(9) 7_656 ?
Bi04 O014 2.601(9) 7_656 ?
Bi04 O016 2.397(8) . ?
Bi04 O01A 2.242(9) 7_656 ?
Bi05 O00R 2.142(8) . ?
Bi05 O00V 2.101(9) . ?
Bi05 O1AA 2.157(8) 7_656 ?
Bi05 O01X 2.629(11) . ?
Bi05 O19 2.727(12) . ?
Bi06 Bi0G 3.6730(7) . ?
Bi06 O00U 2.224(9) . ?
Bi06 O016 2.140(9) . ?
Bi06 O017 2.140(9) . ?
Bi06 O01G 2.603(11) . ?
Bi06 O028 2.748(12) . ?
Bi07 O014 2.175(8) . ?
Bi07 O01A 2.126(8) . ?
Bi07 O01B 2.097(10) . ?
Bi07 O01L 2.651(10) . ?
Bi08 O00S 2.121(9) . ?
Bi08 O0AA 2.126(9) 7_656 ?
Bi08 O00V 2.144(9) . ?
Bi08 O27 2.604(12) . ?
Bi09 O00U 2.090(9) . ?
Bi09 O1AA 2.147(8) 7_656 ?
Bi09 O015 2.157(9) 7_656 ?
Bi09 O01C 2.693(10) . ?
Bi09 O19 2.691(11) . ?
Bi0A O00O 2.131(8) . ?
Bi0A O00W 2.176(8) . ?
Bi0A O01B 2.247(10) . ?
Bi0A O02L 2.747(13) . ?
Bi0A O13 2.729(15) . ?
Bi0A O88 2.752(12) . ?
Bi0A O98 2.683(18) . ?
Bi0B Bi0I 3.5677(7) . ?
Bi0B O0AA 2.159(9) . ?
Bi0B O010 2.123(8) . ?
Bi0B O011 2.120(9) . ?
Bi0B O022 2.652(11) . ?
Bi0C Bi0G 3.5662(7) . ?
Bi0C Bi0G 3.5984(8) 7_656 ?
Bi0C Bi0J 3.6287(10) . ?
Bi0C Bi0J 3.5724(9) 7_656 ?
Bi0C O00N 2.397(8) . ?
Bi0C O00P 2.286(8) . ?
Bi0C O 2.261(8) . ?
Bi0C O0AA 2.539(9) . ?
Bi0C O00Y 2.4867(6) . ?
Bi0C O2AA 2.521(9) 7_656 ?
Bi0D Bi0I 3.4668(7) . ?
Bi0D O00W 2.152(9) . ?
Bi0D O011 2.175(9) . ?
Bi0D O012 2.056(8) . ?
Bi0D O01D 2.720(11) . ?
Bi0D O98 2.584(18) . ?
Bi0E O00X 2.125(9) . ?
Bi0E O010 2.116(9) . ?
Bi0E O016 2.106(9) . ?
Bi0E O01G 2.750(12) . ?
Bi0F O00O 2.086(9) . ?
Bi0F O00R 2.140(9) . ?
Bi0F O017 2.127(9) . ?
Bi0F O028 2.675(12) . ?
Bi0F O13 2.746(12) . ?
Bi0G Bi0J 3.6670(10) . ?
Bi0G Bi0J 3.6628(9) 7_656 ?
Bi0G O00N 2.296(8) . ?
Bi0G O00P 2.478(9) 7_656 ?
Bi0G O 2.463(9) 7_656 ?
Bi0G O00U 2.568(9) . ?
Bi0G O00Y 2.5787(5) . ?
Bi0G O2AA 2.291(8) 7_656 ?
Bi0G O017 2.618(10) . ?
Bi0H O00S 2.143(10) 7_656 ?
Bi0H O00X 2.139(9) . ?
Bi0H O01A 2.109(9) 7_656 ?
Bi0H O01L 2.705(10) 7_656 ?
Bi0H O01Z 2.729(12) . ?
Bi0I O00N 2.127(9) . ?
Bi0I O00W 2.302(9) . ?
Bi0I O010 2.397(9) . ?
Bi0I O011 2.254(10) . ?
Bi0I O017 2.732(9) . ?
Bi0I O01R 2.693(10) . ?
Bi0J O00N 2.425(9) . ?
Bi0J O00P 2.395(8) 7_656 ?
Bi0J O 2.476(8) . ?
Bi0J O00W 2.744(9) . ?
Bi0J O00Y 2.6042(8) . ?
Bi0J O2AA 2.362(10) . ?
Bi0J O01B 2.562(10) . ?
Ti0K O018 2.036(9) . ?
Ti0K O01E 1.898(10) . ?
Ti0K O01I 2.016(9) . ?
Ti0K O01Q 1.968(10) . ?
Ti0K O01T 1.890(10) . ?
Ti0K O01U 1.880(10) . ?
Ti0L O01F 2.011(12) . ?
Ti0L O01O 1.999(10) . ?
Ti0L O01W 1.875(10) . ?
Ti0L O020 2.037(11) . ?
Ti0L O021 1.880(12) . ?
Ti0L O026 1.908(11) . ?
Ti0M O01Y 1.990(13) . ?
Ti0M O023 2.002(11) . ?
Ti0M O02E 1.890(11) . ?
Ti0M O02G 1.895(11) . ?
Ti0M O02H 1.884(12) . ?
Ti0M O086 2.041(13) . ?
O018 C44 1.261(18) . ?
O019 C37 1.274(17) . ?
O01C C54 1.247(17) . ?
O01D C44 1.267(16) . ?
O01E C02Y 1.313(17) . ?
O01F C6AA 1.29(2) . ?
O01G C94 1.214(18) . ?
O01H C03G 1.201(16) . ?
O01I C37 1.287(18) . ?
O01J C65 1.22(2) . ?
O01K C02U 1.217(19) . ?
O01L C02M 1.247(16) . ?
O01M C02V 1.207(18) . ?
O01O C02Z 1.297(17) . ?
O01P C9DA 1.25(4) . ?
O01Q C03Z 1.300(17) . ?
O01R C70 1.29(2) . ?
O01T C02T 1.375(17) . ?
O01U C035 1.320(17) . ?
O01W C030 1.319(18) . ?
O01X C02Z 1.261(19) . ?
O01Y C54 1.291(18) . ?
O01Z C03I 1.195(19) . ?
O020 C02M 1.310(17) . ?
O021 C03A 1.351(18) . ?
O022 C70 1.27(2) . ?
O023 C03I 1.309(19) . ?
O025 C03K 1.20(3) . ?
O026 C95 1.31(2) . ?
O028 C02F 1.226(17) . ?
O029 C03Z 1.234(18) . ?
O02A C03S 1.21(3) . ?
O02E C03P 1.306(18) . ?
C02F C4CA 1.537(18) . ?
C02F O19 1.268(16) . ?
O02G C9BA 1.345(19) . ?
O02H C86 1.262(18) . ?
N02I C03G 1.308(19) . ?
N02I C73 1.39(2) . ?
N02I C93 1.452(19) . ?
O02L C69 1.31(2) . ?
C02M C43 1.450(19) . ?
O02O C8DA 1.36(2) . ?
O02P C94 1.26(2) . ?
C02T C46 1.37(2) . ?
C02T C66 1.38(2) . ?
C02U N40 1.34(2) . ?
C02V N9CA 1.32(2) . ?
C02Y C57 1.40(2) . ?
C02Y C79 1.424(19) . ?
C02Z C050 1.45(2) . ?
C030 C43 1.423(19) . ?
C030 C74 1.394(19) . ?
C031 C55 1.35(3) . ?
C031 C9AA 1.40(3) . ?
C031 C6DA 1.53(2) . ?
O034 C2EA 1.30(2) . ?
C035 C04B 1.394(18) . ?
C035 C04D 1.38(2) . ?
C038 C2BA 1.3900 . ?
C038 C4CA 1.3900 . ?
C038 O71 1.30(2) . ?
C2BA C1BA 1.3900 . ?
C1BA C92 1.3900 . ?
C92 C3BA 1.3900 . ?
C3BA C4CA 1.3900 . ?
C03A C04T 1.39(2) . ?
C03A C050 1.429(18) . ?
C03H C85 1.34(2) . ?
C03H C95 1.42(2) . ?
C03H C6AA 1.498(19) . ?
C03I C057 1.50(2) . ?
C03K O086 1.28(3) . ?
C03K C7BA 1.44(3) . ?
C03P C04U 1.403(19) . ?
C03P C057 1.39(2) . ?
C03S O98 1.26(3) . ?
C03S C42 1.44(2) . ?
C03Z C04D 1.51(2) . ?
C042 C050 1.407(19) . ?
C042 C99 1.38(2) . ?
C04B C04H 1.39(2) . ?
C04D C04S 1.425(19) . ?
C04H C04P 1.38(2) . ?
C04P C04S 1.40(2) . ?
C04T C06K 1.35(2) . ?
C04U C06G 1.40(2) . ?
C057 C05K 1.40(2) . ?
C05K C065 1.39(3) . ?
C065 C06G 1.35(3) . ?
C06K C99 1.36(2) . ?
O13 C69 1.277(19) . ?
C37 C46 1.48(2) . ?
N40 C2AA 1.47(2) . ?
N40 C3AA 1.45(2) . ?
C43 C72 1.40(2) . ?
C44 C79 1.512(19) . ?
C46 C75 1.44(2) . ?
N48 C65 1.40(2) . ?
N48 C100 1.43(3) . ?
N48 C4BA 1.48(3) . ?
C49 C60 1.37(2) . ?
C49 C8BA 1.45(2) . ?
C52 C69 1.41(2) . ?
C52 C78 1.43(2) . ?
C52 C8DA 1.39(2) . ?
C54 C8BA 1.44(2) . ?
C57 C77 1.36(2) . ?
C59 C76 1.45(3) . ?
C59 C85 1.36(2) . ?
C60 C80 1.45(3) . ?
C61 C68 1.47(3) . ?
C61 C90 1.36(3) . ?
C62 C76 1.37(3) . ?
C62 C95 1.40(2) . ?
C66 C0AA 1.39(3) . ?
C68 C70 1.43(2) . ?
C68 C2EA 1.40(2) . ?
C72 C5AA 1.40(2) . ?
C74 C4AA 1.33(3) . ?
C75 C82 1.35(2) . ?
C77 C1AA 1.43(2) . ?
C78 C7AA 1.30(3) . ?
C80 C88 1.37(3) . ?
C88 C9BA 1.41(2) . ?
C90 C87 1.36(4) . ?
C94 C58 1.536(18) . ?
C97 C58 1.3900 . ?
C97 C4DA 1.3900 . ?
C58 C108 1.3900 . ?
C108 C96 1.3900 . ?
C108 O8AA 1.38(2) . ?
C96 C8CA 1.3900 . ?
C8CA C4DA 1.3900 . ?
C1AA C5BA 1.362(19) . ?
O45 C55 1.36(3) . ?
C55 C6BA 1.46(3) . ?
C56 C9AA 1.39(3) . ?
C56 C0BA 1.36(3) . ?
C4AA C5AA 1.40(3) . ?
C0BA C6BA 1.28(3) . ?
C82 C0AA 1.38(3) . ?
O88 C6AA 1.216(19) . ?
C7AA C3DA 1.49(3) . ?
C79 C5BA 1.372(19) . ?
C42 C5CA 1.3900 . ?
C42 C6CA 1.3900 . ?
C5CA C1EA 1.3900 . ?
C1EA C240 1.3900 . ?
C240 C7DA 1.3900 . ?
C7DA C6CA 1.3900 . ?
C6CA O2DA 1.37(3) . ?
C0CA C87 1.36(4) . ?
C0CA C2EA 1.44(3) . ?
C9BA C8BA 1.37(2) . ?
C7BA C152 1.3900 . ?
C7BA C86 1.3900 . ?
C152 C7CA 1.3900 . ?
C7CA C113 1.3900 . ?
C113 C5DA 1.3900 . ?
C5DA C86 1.3900 . ?
C1DA N9CA 1.52(2) . ?
N9CA C0DA 1.43(2) . ?
O27 C6DA 1.243(18) . ?
C3DA C9CA 1.35(3) . ?
O87 C6DA 1.27(2) . ?
N51 C9DA 1.19(4) . ?
N51 C0EA 1.49(4) . ?
N51 C98 1.64(5) . ?
C9CA C8DA 1.38(3) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.980 -0.808 0.643 11569.4 1437.5 ?
2 0.219 0.083 0.781 9.4 0.0 ?
3 0.219 0.917 0.281 9.4 0.0 ?
4 0.281 0.417 0.219 9.4 0.0 ?
5 0.281 0.583 0.719 9.4 0.0 ?
6 0.719 0.417 0.281 9.4 0.0 ?
7 0.719 0.583 0.781 9.4 0.0 ?
8 0.781 0.083 0.719 9.4 0.0 ?
9 0.781 0.917 0.219 9.4 0.0 ?
