#------------------------------------------------------------------------------
#$Date: 2022-02-02 01:11:01 +0200 (Wed, 02 Feb 2022) $
#$Revision: 272400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566245.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_1566245
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         'C334 H224 Bi38 O178 Ti16, 4(C2 H3 N)'
_chemical_formula_sum            'C342 H236 Bi38 N4 O178 Ti16'
_chemical_formula_weight         15956.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.6720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.24030(10)
_cell_length_b                   43.6932(2)
_cell_length_c                   49.0721(3)
_cell_measurement_reflns_used    80433
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      60.4740
_cell_measurement_theta_min      2.3590
_cell_volume                     53751.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00 107.06   0.38    2.78    --   72.31-110.00-165.00  237
  2  ω     98.00 123.08   0.38    2.78    --   72.31 110.00 -70.00   66
  3  ω    -94.00 -21.80   0.38    2.78    --  -74.81 110.00 -70.00  190
  4  ω   -140.00-116.06   0.38    2.78    --  -74.81-110.00-165.00   63
  5  ω    -24.00  13.24   0.38    0.69    --   -1.25  77.00-120.00   98
  6  ω     46.00  71.08   0.38    0.69    --   -1.25  77.00-120.00   66
  7  ω    -16.00  20.86   0.38    0.69    --   -1.25  57.00  30.00   97
  8  ω     36.00  69.82   0.38    0.69    --   -1.25  57.00  30.00   89
  9  ω     60.00 140.94   0.38    2.78    --   72.31  77.00 -90.00  213
 10  ω     83.00 137.34   0.38    2.78    --   72.31 125.00 -30.00  143
 11  ω     60.00 130.30   0.38    2.78    --   72.31  57.00 -90.00  185
 12  ω   -146.00 -80.26   0.38    2.78    --  -74.81-125.00  90.00  173
 13  ω   -120.00 -91.88   0.38    2.78    --  -74.81 -99.00-180.00   74
 14  ω    -55.00  -3.70   0.38    2.78    --  -74.81  38.00 -90.00  135
 15  ω   -134.00-100.18   0.38    2.78    --  -74.81 -99.00 -90.00   89
;
_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      -0.0109588000
_diffrn_orient_matrix_UB_12      0.0140988000
_diffrn_orient_matrix_UB_13      0.0229289000
_diffrn_orient_matrix_UB_21      0.0181219000
_diffrn_orient_matrix_UB_22      0.0264028000
_diffrn_orient_matrix_UB_23      -0.0092379000
_diffrn_orient_matrix_UB_31      -0.0490263000
_diffrn_orient_matrix_UB_32      0.0065854000
_diffrn_orient_matrix_UB_33      -0.0120238000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            160943
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        52.932
_diffrn_reflns_theta_max         52.932
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    18.253
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_description       spininess
_exptl_crystal_F_000             28984
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.929
_refine_diff_density_min         -4.006
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2447
_refine_ls_number_reflns         46869
_refine_ls_number_restraints     1219
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0669
_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)+(0.0980P)²+2951.0049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35372
_reflns_number_total             46869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06847d2.cif
_cod_data_source_block           284
_cod_database_code               1566245
_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   0.462
_shelx_estimated_absorpt_t_min   0.073
_diffrn_oxdiff_digest_frames
;
01526e0044bf2eee7511a5eb7e343c1aab019180fe4
;
_diffrn_oxdiff_digest_hkl
;
011ad9ef7874bfd6e9f765ba512f7d251aeac6
;
_reflns_odcompleteness_completeness 98.69
_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
 O54-C107 = O01W-C107
 1.3 with sigma of 0.02
 O02P-C1BA
 1.3 with sigma of 0.02
 O54-Bi0A = O54-C107
 1.5 with sigma of 0.02
 C77-C107
 1.45 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C05F \\sim C94 \\sim C051: within 3.8A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C99 \\sim C051 \\sim C30: within 3.8A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C73 \\sim C9AA \\sim C66: within 3.8A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C117 \\sim C100 \\sim C87: within 3.8A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C253) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O54) \\sim Ueq, Uanis(O54) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O54) \\sim Ueq, Uanis(O54) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C25)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C051) \\sim Ueq, Uanis(C051) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C94) \\sim Ueq, Uanis(C94) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C117) \\sim Ueq, Uanis(C117) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C169) \\sim Ueq, Uanis(C169) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C05V) \\sim Ueq, Uanis(C05V) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C66) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C87) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9AA) \\sim Ueq, Uanis(C9AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C100) \\sim Ueq, Uanis(C100) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C103) \\sim Ueq, Uanis(C103) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1BA) = Uanis(C77) = Uanis(C96) = Uanis(C253) = Uanis(C244) = Uanis(C105)
= Uanis(C107)
5.a Riding coordinates:
 C336(H33A,H33B,H33C)
5.b Ternary CH refined with riding coordinates:
 C047(H047), C048(H048), C04G(H04G), C05G(H05G), C0AA(H0AA), C2AA(H2AA)
5.c Secondary CH2 refined with riding coordinates:
 C031(H03A,H03B), C03X(H03C,H03D), C045(H04A,H04B), C05J(H05A,H05H), C065(H06A,
 H06B), C2(H2A,H2B)
5.d Aromatic/amide H refined with riding coordinates:
 C02W(H02W), C02Y(H02Y), C034(H034), C037(H037), C039(H039), C03F(H03F),
 C03G(H03G), C03M(H03M), C03O(H03O), C03P(H03P), C03T(H03T), C03U(H03U),
 C041(H041), C044(H044), C7AA(H7AA), C87(H87), C117(H117), C100(H100),
 C04A(H04C), C04E(H04E), C04F(H04F), C04L(H04L), C04P(H04P), C04Q(H04Q),
 C04T(H04T), C04W(H04W), C04X(H04X), C051(H051), C05F(H05F), C94(H94),
 C169(H169), C30(H30), C052(H052), C054(H054), C055(H055), C057(H057),
 C058(H058), C05B(H05B), C05C(H05C), C05D(H05D), C05E(H05E), C05I(H05I),
 C05K(H05K), C05L(H05L), C05R(H05R), C05U(H05U), C05V(H05V), C05Z(H05Z),
 C060(H060), C93(H93), C25(H25), C103(H103), C72(H72), C062(H062), C9AA(H9AA),
 C73(H73), C66(H66), C101(H101), C069(H069), C03Q(H03Q), C02T(H02T), C55(H55),
 C03R(H03R), C45(H45), C47(H47), C51(H51), C67(H67), C196(H196), C90(H90),
 C70(H70), C61(H61), C65(H65), C69(H69), C79(H79), C84(H84), C64(H64), C86(H86),
  C334(H334), C6AA(H6AA), C8AA(H8AA), C41(H41), C0BA(H0BA), C16(H16), C88(H88),
 C105(H105), C244(H244), C253(H253), C96(H96), C108(H108), C369(H369),
 C03Y(H03Y), C62(H62), C179(H179), C184(H184)
5.e Fitted hexagon refined as free rotating group:
 C046(C04Z,C7AA,C87,C117,C100), C051(C05F,C94,C169,C30,C99), C061(C05N,C93,C25,
 C103,C72), C063(C4AA,C9AA,C73,C66,C101), C39(C03Q,C02T,C55,C03R,C42), C58(C67,
 C196,C90,C70,C54), C056(C64,C86,C334,C6AA,C50), C4(C10,C8AA,C41,C0BA,C16),
 C77(C1BA,C105,C244,C253,C96), C108(C369,C03Y,C62,C537,C345)
5.f Idealised Me refined as rotating group:
 C05M(H05J,H05M,H05N)
;
_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 3.565
_oxdiff_exptl_absorpt_empirical_full_min 0.346
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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 0.24214(2) 0.30104(2) 0.21803(2) 0.03042(12) Uani 1 1 d . U . . .
Bi02 Bi 0.22840(2) 0.21305(2) 0.20587(2) 0.03019(12) Uani 1 1 d . U . . .
Bi03 Bi 0.36512(2) 0.24900(2) 0.24641(2) 0.03133(13) Uani 1 1 d . U . . .
Bi04 Bi 0.32244(2) 0.25847(2) 0.16925(2) 0.03381(13) Uani 1 1 d . U . . .
Bi05 Bi 0.36532(2) 0.33615(2) 0.25754(2) 0.03410(13) Uani 1 1 d . U . . .
Bi06 Bi 0.48370(2) 0.28971(2) 0.27475(2) 0.03525(14) Uani 1 1 d . U . . .
Bi07 Bi 0.15490(2) 0.33636(2) 0.26616(2) 0.03400(13) Uani 1 1 d . U . . .
Bi08 Bi 0.40175(2) 0.32753(2) 0.32866(2) 0.03478(13) Uani 1 1 d . U . . .
Bi09 Bi 0.38033(2) 0.23516(2) 0.32323(2) 0.03494(13) Uani 1 1 d . U . . .
Bi0A Bi 0.06236(2) 0.29791(2) 0.30276(2) 0.03624(14) Uani 1 1 d D U . . .
Bi0B Bi 0.44867(2) 0.28766(2) 0.19839(2) 0.03619(14) Uani 1 1 d . U . . .
Bi0C Bi 0.47082(2) 0.20003(2) 0.27796(2) 0.03532(14) Uani 1 1 d . U . . .
Bi0D Bi 0.33232(2) 0.33896(2) 0.16819(2) 0.03816(14) Uani 1 1 d . U . . .
Bi0E Bi 0.19649(2) 0.33475(2) 0.33940(2) 0.03719(14) Uani 1 1 d . U . . .
Bi0F Bi 0.24586(2) 0.11672(2) 0.28231(2) 0.03817(14) Uani 1 1 d . U . . .
Bi0G Bi 0.28413(2) 0.38038(2) 0.29737(2) 0.03689(14) Uani 1 1 d . U . . .
Bi0H Bi 0.37708(2) 0.15039(2) 0.31294(2) 0.03770(14) Uani 1 1 d . U . . .
Bi0I Bi 0.30727(2) 0.28203(2) 0.36852(2) 0.03648(14) Uani 1 1 d . U . . .
Bi0J Bi 0.29776(2) 0.19564(2) 0.36610(2) 0.03852(14) Uani 1 1 d . U . . .
Ti0K Ti 0.05307(12) 0.39460(7) 0.31470(7) 0.0502(7) Uani 1 1 d . U . . .
Ti0L Ti 0.61992(10) 0.24561(7) 0.28938(6) 0.0446(7) Uani 1 1 d . U . . .
Ti0M Ti 0.30810(13) 0.46737(7) 0.25514(8) 0.0545(8) Uani 1 1 d . U . . .
Ti0N Ti 0.38346(12) 0.42447(7) 0.36766(7) 0.0493(7) Uani 1 1 d . U . . .
Ti0O Ti 0.55454(12) 0.36239(7) 0.33474(7) 0.0524(7) Uani 1 1 d . U . . .
Ti0P Ti 0.44675(14) 0.16180(9) 0.40521(9) 0.0678(10) Uani 1 1 d . U . . .
Ti0Q Ti 0.22582(14) 0.12735(10) 0.40381(8) 0.0695(10) Uani 1 1 d . U . . .
Ti0R Ti 0.00902(15) 0.15576(11) 0.37402(9) 0.0808(12) Uani 1 1 d . U . . .
O00S O 0.2038(3) 0.29759(19) 0.25821(18) 0.0267(17) Uani 1 1 d . U . . .
O00T O 0.3124(3) 0.2967(2) 0.25067(19) 0.0281(16) Uani 1 1 d . U . . .
O00U O 0.1414(4) 0.3159(2) 0.3069(2) 0.0360(19) Uani 1 1 d . U . . .
O00V O 0.4377(3) 0.2448(2) 0.27928(19) 0.0306(17) Uani 1 1 d . U . . .
O00W O 0.5301(4) 0.3107(3) 0.2313(2) 0.044(2) Uani 1 1 d . U . . .
O00X O 0.2857(3) 0.2536(2) 0.2054(2) 0.0320(17) Uani 1 1 d . U . . .
O00Y O 0.1018(4) 0.2546(2) 0.30243(19) 0.035(2) Uani 1 1 d . U . . .
O00Z O 0.6591(4) 0.2492(3) 0.2600(2) 0.049(2) Uani 1 1 d . U . . .
O010 O 0.3094(4) 0.1511(2) 0.2808(2) 0.034(2) Uani 1 1 d . U . . .
O011 O 0.2710(4) 0.3045(2) 0.1622(2) 0.037(2) Uani 1 1 d . U . . .
O012 O 0.0623(4) 0.3617(2) 0.2351(2) 0.043(2) Uani 1 1 d . U . . .
O013 O 0.4232(3) 0.2889(2) 0.2393(2) 0.0358(16) Uani 1 1 d . U . . .
O014 O 0.3354(4) 0.3402(2) 0.2983(2) 0.0344(18) Uani 1 1 d . U . . .
O015 O 0.3557(4) 0.2876(2) 0.3337(2) 0.0381(19) Uani 1 1 d . U . . .
O016 O 0.4151(4) 0.3094(2) 0.2901(2) 0.0368(18) Uani 1 1 d . U . . .
O017 O 0.2278(4) 0.3450(2) 0.3015(2) 0.0369(18) Uani 1 1 d . U . . .
O018 O 0.5649(4) 0.3271(3) 0.3084(2) 0.049(2) Uani 1 1 d . U . . .
O019 O 0.0850(4) 0.3007(2) 0.2609(2) 0.041(2) Uani 1 1 d . U . . .
O01A O 0.5542(4) 0.2432(2) 0.2595(2) 0.043(2) Uani 1 1 d . U . . .
O01B O 0.3656(4) 0.4305(2) 0.3264(2) 0.048(2) Uani 1 1 d . U . . .
O01C O 0.3245(3) 0.2439(2) 0.28810(19) 0.0318(17) Uani 1 1 d . U . . .
O01D O 0.3656(4) 0.2996(2) 0.1863(2) 0.038(2) Uani 1 1 d . U . . .
O01E O 0.3228(5) 0.4308(2) 0.2302(3) 0.052(2) Uani 1 1 d . U . . .
O01F O 0.6732(4) 0.2538(3) 0.3172(3) 0.056(3) Uani 1 1 d . U . . .
O01G O 0.2967(4) 0.3449(2) 0.2059(2) 0.037(2) Uani 1 1 d . U . . .
O01H O 0.4143(4) 0.3826(2) 0.2844(3) 0.047(2) Uani 1 1 d . U . . .
O01J O 0.2872(4) 0.3671(2) 0.2569(2) 0.040(2) Uani 1 1 d . U . . .
O01K O 0.2592(4) 0.4363(2) 0.2706(3) 0.051(2) Uani 1 1 d . U . . .
O01L O 0.3573(5) 0.4867(3) 0.2355(3) 0.064(3) Uani 1 1 d . U . . .
O01M O 0.3597(4) 0.4486(3) 0.2843(3) 0.050(2) Uani 1 1 d . U . . .
O01N O 0.5596(4) 0.2461(3) 0.3123(2) 0.046(2) Uani 1 1 d . U . . .
O01O O 0.3313(4) 0.4046(3) 0.1933(3) 0.053(3) Uani 1 1 d . U . . .
O01P O 0.4901(4) 0.3415(2) 0.2577(2) 0.039(2) Uani 1 1 d . U . . .
O01Q O 0.6242(4) 0.2034(3) 0.2913(3) 0.060(3) Uani 1 1 d . U . . .
O01R O 0.5753(5) 0.3924(3) 0.3119(3) 0.062(3) Uani 1 1 d . U . . .
O01S O 0.2388(4) 0.2916(2) 0.3381(2) 0.0358(19) Uani 1 1 d . U . . .
O01T O 0.0758(5) 0.4329(3) 0.3047(3) 0.060(3) Uani 1 1 d . U . . .
O01U O 0.1968(4) 0.4018(2) 0.2717(2) 0.042(2) Uani 1 1 d . U . . .
O01V O 0.1324(5) 0.3868(2) 0.3260(3) 0.052(3) Uani 1 1 d . U . . .
O01W O 0.0446(5) 0.3529(3) 0.3289(3) 0.060(3) Uani 1 1 d D U . . .
O01X O 0.5049(4) 0.2433(2) 0.2195(2) 0.047(2) Uani 1 1 d . U . . .
O01Y O 0.3430(4) 0.1866(2) 0.3335(2) 0.040(2) Uani 1 1 d . U . . .
O01Z O -0.0154(4) 0.4003(3) 0.2967(3) 0.059(3) Uani 1 1 d . U . . .
O020 O 0.2480(5) 0.4764(3) 0.2302(3) 0.065(3) Uani 1 1 d . U . . .
O021 O 0.3178(5) 0.4334(2) 0.3789(3) 0.054(3) Uani 1 1 d . U . . .
O022 O 0.2181(4) 0.3939(2) 0.3379(3) 0.051(3) Uani 1 1 d . U . . .
O023 O 0.4380(4) 0.3465(3) 0.1918(2) 0.051(3) Uani 1 1 d . U . . .
O024 O 0.5361(5) 0.3896(3) 0.3636(3) 0.059(3) Uani 1 1 d . U . . .
O025 O 0.3991(4) 0.1906(2) 0.2936(2) 0.0410(19) Uani 1 1 d . U . . .
O026 O 0.0660(4) 0.3723(2) 0.2792(2) 0.045(2) Uani 1 1 d . U . . .
O027 O 0.4838(4) 0.3659(3) 0.3127(2) 0.049(2) Uani 1 1 d . U . . .
O028 O 0.3101(4) 0.2391(2) 0.3480(2) 0.040(2) Uani 1 1 d . U . . .
O029 O 0.3519(4) 0.3825(2) 0.3582(2) 0.046(2) Uani 1 1 d . U . . .
O02A O 0.6249(5) 0.3555(3) 0.3490(3) 0.062(3) Uani 1 1 d . U . . .
C02B C 0.5184(6) 0.3010(4) 0.3518(4) 0.049(4) Uani 1 1 d . U . . .
O02C O 0.3007(5) 0.4995(3) 0.2771(3) 0.068(3) Uani 1 1 d . U . . .
O02D O 0.4980(4) 0.2180(2) 0.3272(2) 0.041(2) Uani 1 1 d . U . . .
O02E O 0.4801(4) 0.1524(3) 0.3248(3) 0.057(3) Uani 1 1 d . U . . .
O02F O 0.5214(4) 0.3297(3) 0.3558(2) 0.051(2) Uani 1 1 d . U . . .
O02G O 0.2992(4) 0.1162(3) 0.3317(2) 0.052(3) Uani 1 1 d . U . . .
O02H O 0.4114(5) 0.4639(3) 0.3664(3) 0.062(3) Uani 1 1 d . U . . .
C02I C 0.4957(7) 0.3982(5) 0.3745(5) 0.065(4) Uani 1 1 d . U . . .
N02J N 0.5331(5) 0.1751(3) 0.2308(3) 0.049(3) Uani 1 1 d . U . . .
O02K O 0.1480(4) 0.2009(3) 0.3734(2) 0.056(3) Uani 1 1 d . U . . .
C02L C 0.5994(6) 0.2430(4) 0.2181(3) 0.044(3) Uani 1 1 d . U . . .
O02M O 0.4094(6) 0.4168(3) 0.4042(3) 0.069(3) Uani 1 1 d . U . . .
O02N O 0.0312(5) 0.1944(3) 0.3556(2) 0.064(3) Uani 1 1 d . U . . .
O02O O 0.2954(4) 0.3434(2) 0.3586(2) 0.042(2) Uani 1 1 d . U . . .
O02P O 0.0395(7) 0.4066(4) 0.3495(3) 0.088(4) Uani 1 1 d D U . . .
O02Q O 0.4140(5) 0.2027(3) 0.3951(3) 0.058(3) Uani 1 1 d . U . . .
O02R O -0.0004(6) 0.1175(5) 0.3904(3) 0.095(4) Uani 1 1 d . U . . .
C02S C 0.2798(7) 0.1091(4) 0.3544(4) 0.053(3) Uani 1 1 d . U . . .
C02U C 0.6491(6) 0.2449(4) 0.2328(4) 0.044(3) Uani 1 1 d . U . . .
O02V O 0.1610(5) 0.1150(3) 0.3795(3) 0.067(3) Uani 1 1 d . U . . .
C02W C -0.0813(7) 0.4206(4) 0.2633(4) 0.057(4) Uani 1 1 d . U . . .
H02W H -0.101481 0.427446 0.277296 0.069 Uiso 1 1 calc R . . . .
O02X O 0.0872(5) 0.1417(4) 0.3758(3) 0.073(3) Uani 1 1 d . U . . .
C02Y C 0.0848(8) 0.4595(4) 0.2258(5) 0.065(5) Uani 1 1 d . U . . .
H02Y H 0.047669 0.455242 0.224404 0.078 Uiso 1 1 calc R . . . .
O02Z O 0.4495(5) 0.1574(3) 0.3652(3) 0.071(3) Uani 1 1 d . U . . .
O030 O 0.4959(5) 0.3622(4) 0.1634(3) 0.077(4) Uani 1 1 d . U . . .
C031 C 0.5937(6) 0.3553(5) 0.2118(5) 0.067(5) Uani 1 1 d . U . . .
H03A H 0.622333 0.346766 0.225131 0.080 Uiso 1 1 calc R . . . .
H03B H 0.582220 0.339055 0.198286 0.080 Uiso 1 1 calc R . . . .
O032 O 0.5197(5) 0.1689(4) 0.4080(3) 0.072(3) Uani 1 1 d . U . . .
O033 O 0.2115(5) 0.1717(3) 0.3945(3) 0.060(3) Uani 1 1 d . U . . .
C034 C -0.1000(8) 0.4258(4) 0.2355(5) 0.067(5) Uani 1 1 d . U . . .
H034 H -0.132094 0.436998 0.230996 0.080 Uiso 1 1 calc R . . . .
C035 C 0.5533(5) 0.2431(3) 0.2320(3) 0.033(2) Uani 1 1 d . U . . .
C036 C 0.5518(7) 0.4112(4) 0.2935(4) 0.054(4) Uani 1 1 d . U . . .
C037 C 0.1590(8) 0.4891(4) 0.2138(5) 0.069(5) Uani 1 1 d . U . . .
H037 H 0.172375 0.504986 0.203351 0.083 Uiso 1 1 calc R . . . .
O038 O 0.6048(4) 0.2930(3) 0.2859(3) 0.052(2) Uani 1 1 d . U . . .
C039 C -0.0735(8) 0.4152(4) 0.2154(4) 0.063(5) Uani 1 1 d . U . . .
H039 H -0.086708 0.419006 0.196771 0.075 Uiso 1 1 calc R . . . .
C03A C 0.0355(8) 0.2220(6) 0.3639(4) 0.068(4) Uani 1 1 d . U . . .
C03B C 0.3414(6) 0.4278(4) 0.2067(4) 0.047(3) Uani 1 1 d . U . . .
C03C C -0.0059(6) 0.3936(4) 0.2493(4) 0.051(3) Uani 1 1 d . U . . .
C03E C 0.5200(5) 0.3372(4) 0.2392(4) 0.043(3) Uani 1 1 d . U . . .
C03F C -0.0264(7) 0.3987(4) 0.2217(4) 0.051(4) Uani 1 1 d . U . . .
H03F H -0.008045 0.390772 0.207386 0.062 Uiso 1 1 calc R . . . .
C03G C 0.1202(7) 0.4412(4) 0.2416(4) 0.058(4) Uani 1 1 d . U . . .
H03G H 0.107007 0.424235 0.250858 0.069 Uiso 1 1 calc R . . . .
C03H C 0.3767(7) 0.4502(4) 0.3088(4) 0.052(4) Uani 1 1 d . U . . .
O03I O 0.2469(6) 0.0868(4) 0.4044(3) 0.084(4) Uani 1 1 d . U . . .
C03J C 0.1206(7) 0.4502(4) 0.3114(4) 0.058(4) Uani 1 1 d . U . . .
C03K C 0.4977(6) 0.4088(4) 0.2844(4) 0.047(3) Uani 1 1 d . U . . .
C03L C 0.3828(7) 0.4802(4) 0.2135(4) 0.058(4) Uani 1 1 d . U . . .
C03M C 0.4202(8) 0.5013(5) 0.2059(5) 0.072(5) Uani 1 1 d . U . . .
H03M H 0.427703 0.518995 0.216887 0.086 Uiso 1 1 calc R . . . .
O03N O 0.3668(5) 0.1497(3) 0.4007(3) 0.077(4) Uani 1 1 d . U . . .
C03O C 0.1176(8) 0.4809(4) 0.3049(5) 0.066(5) Uani 1 1 d . U . . .
H03O H 0.085710 0.489646 0.295927 0.079 Uiso 1 1 calc R . . . .
C03P C 0.4748(7) 0.4301(4) 0.2652(4) 0.054(4) Uani 1 1 d . U . . .
H03P H 0.437753 0.428815 0.259043 0.065 Uiso 1 1 calc R . . . .
O03S O 0.4430(6) 0.1733(4) 0.4406(3) 0.086(4) Uani 1 1 d . U . . .
C03T C 0.5833(8) 0.4338(4) 0.2829(4) 0.060(4) Uani 1 1 d . U . . .
H03T H 0.620234 0.435347 0.289226 0.072 Uiso 1 1 calc R . . . .
C03U C 0.5055(8) 0.4536(4) 0.2548(5) 0.066(5) Uani 1 1 d . U . . .
H03U H 0.489408 0.468581 0.242485 0.079 Uiso 1 1 calc R . . . .
C03V C 0.4632(6) 0.3852(3) 0.2936(4) 0.045(3) Uani 1 1 d . U . . .
C03X C 0.2324(9) 0.2085(6) 0.4397(4) 0.074(5) Uani 1 1 d . U . . .
H03C H 0.231794 0.187727 0.447692 0.089 Uiso 1 1 calc R . . . .
H03D H 0.263991 0.210047 0.429553 0.089 Uiso 1 1 calc R . . . .
O03Z O 0.2202(6) 0.2908(3) 0.4009(3) 0.068(3) Uani 1 1 d . U . . .
C041 C 0.4380(8) 0.4706(5) 0.1678(5) 0.072(5) Uani 1 1 d . U . . .
H041 H 0.455905 0.467493 0.152023 0.087 Uiso 1 1 calc R . . . .
C042 C 0.1753(7) 0.4466(4) 0.2444(4) 0.052(4) Uani 1 1 d . U . . .
C043 C -0.0327(6) 0.4054(4) 0.2701(4) 0.055(4) Uani 1 1 d . U . . .
C044 C 0.5923(7) 0.2396(5) 0.1904(4) 0.061(5) Uani 1 1 d . U . . .
H044 H 0.557012 0.238926 0.181286 0.073 Uiso 1 1 calc R . . . .
C045 C 0.5306(7) 0.4110(5) 0.1958(5) 0.068(5) Uani 1 1 d . U . . .
H04A H 0.509283 0.416456 0.178220 0.081 Uiso 1 1 calc R . . . .
H04B H 0.528551 0.428414 0.208502 0.081 Uiso 1 1 calc R . . . .
C046 C 0.4993(8) 0.4009(6) 0.4035(3) 0.135(13) Uani 1 1 d . U . . .
C04Z C 0.4571(7) 0.4100(6) 0.4175(4) 0.117(11) Uani 1 1 d G U . . .
C7AA C 0.4632(8) 0.4105(7) 0.4460(4) 0.19(2) Uani 1 1 d G U . . .
H7AA H 0.434439 0.416742 0.455566 0.223 Uiso 1 1 calc R . . . .
C87 C 0.5115(9) 0.4018(6) 0.4605(3) 0.132(7) Uani 1 1 d G U . . .
H87 H 0.515661 0.402163 0.480006 0.159 Uiso 1 1 calc R . . . .
C117 C 0.5536(7) 0.3927(6) 0.4465(4) 0.140(7) Uani 1 1 d G U . . .
H117 H 0.586594 0.386777 0.456442 0.168 Uiso 1 1 calc R . . . .
C100 C 0.5475(7) 0.3922(6) 0.4180(4) 0.127(7) Uani 1 1 d G U . . .
H100 H 0.576306 0.385970 0.408438 0.153 Uiso 1 1 calc R . . . .
C047 C 0.5513(6) 0.2473(4) 0.3610(3) 0.048(3) Uani 1 1 d . U . . .
H047 H 0.584691 0.235998 0.367831 0.057 Uiso 1 1 calc R . . . .
C048 C 0.5462(6) 0.3646(4) 0.2269(4) 0.051(4) Uani 1 1 d . U . . .
H048 H 0.560102 0.378420 0.242392 0.061 Uiso 1 1 calc R . . . .
C049 C 0.3761(7) 0.4530(4) 0.1985(4) 0.056(4) Uani 1 1 d . U . . .
C04A C 0.7152(8) 0.1926(5) 0.2859(6) 0.088(8) Uani 1 1 d . U . . .
H04C H 0.724301 0.213485 0.288882 0.106 Uiso 1 1 calc R . . . .
C04B C 0.5356(6) 0.2362(4) 0.3321(4) 0.044(3) Uani 1 1 d . U . . .
C04C C 0.3144(6) 0.3697(4) 0.3688(3) 0.039(3) Uani 1 1 d . U . . .
C04D C 0.1731(6) 0.4043(3) 0.3294(3) 0.040(3) Uani 1 1 d . U . . .
C04E C 0.4465(9) 0.4973(4) 0.1830(5) 0.079(6) Uani 1 1 d . U . . .
H04E H 0.470061 0.512614 0.177800 0.094 Uiso 1 1 calc R . . . .
C04F C 0.2266(12) 0.5709(5) 0.2659(7) 0.105(8) Uani 1 1 d . U . . .
H04F H 0.198565 0.579289 0.253587 0.126 Uiso 1 1 calc R . . . .
C04G C 0.5048(7) 0.3828(4) 0.2079(4) 0.058(4) Uani 1 1 d . U . . .
H04G H 0.477225 0.390451 0.219256 0.070 Uiso 1 1 calc R . . . .
C04H C 0.1695(6) 0.4376(4) 0.3246(4) 0.049(4) Uani 1 1 d . U . . .
C04I C 0.6630(6) 0.1833(4) 0.2869(4) 0.056(4) Uani 1 1 d . U . . .
O04J O 0.4522(5) 0.4048(3) 0.3594(3) 0.060(3) Uani 1 1 d . U . . .
C04K C 0.4775(7) 0.3623(4) 0.1865(4) 0.053(4) Uani 1 1 d . U . . .
C04L C 0.1032(8) 0.4840(4) 0.2119(5) 0.077(6) Uani 1 1 d . U . . .
H04L H 0.079022 0.497231 0.201357 0.092 Uiso 1 1 calc R . . . .
C04O C 0.6664(7) 0.3479(4) 0.3349(5) 0.068(5) Uani 1 1 d . U . . .
C04P C 0.2467(11) 0.5417(5) 0.2622(6) 0.096(7) Uani 1 1 d . U . . .
H04P H 0.233811 0.530274 0.246284 0.116 Uiso 1 1 calc R . . . .
C04Q C 0.5878(8) 0.4069(5) 0.1906(5) 0.081(7) Uani 1 1 d . U . . .
H04Q H 0.605419 0.422974 0.182243 0.097 Uiso 1 1 calc R . . . .
O04R O 0.4568(6) 0.1211(4) 0.4149(4) 0.105(5) Uani 1 1 d . U . . .
C04S C 0.4874(7) 0.1547(4) 0.3497(4) 0.055(3) Uani 1 1 d . U . . .
C04T C 0.5599(8) 0.4539(4) 0.2632(5) 0.071(5) Uani 1 1 d . U . . .
H04T H 0.581737 0.468266 0.255221 0.085 Uiso 1 1 calc R . . . .
O04U O 0.2968(6) 0.1388(4) 0.4211(3) 0.085(4) Uani 1 1 d . U . . .
C04W C 0.6145(7) 0.3810(6) 0.1977(5) 0.089(8) Uani 1 1 d . U . . .
H04W H 0.649870 0.379377 0.193084 0.107 Uiso 1 1 calc R . . . .
C04X C 0.4031(8) 0.4483(5) 0.1757(5) 0.070(5) Uani 1 1 d . U . . .
H04X H 0.397739 0.429873 0.165458 0.084 Uiso 1 1 calc R . . . .
C050 C 0.6084(6) 0.3165(4) 0.3015(4) 0.048(3) Uani 1 1 d . U . . .
C051 C -0.1446(11) 0.1830(6) 0.3521(5) 0.162(8) Uani 1 1 d . U . . .
H051 H -0.130393 0.197030 0.340004 0.195 Uiso 1 1 calc R . . . .
C05F C -0.1995(10) 0.1800(7) 0.3517(6) 0.185(11) Uani 1 1 d G U . . .
H05F H -0.222821 0.191934 0.339344 0.222 Uiso 1 1 calc R . . . .
C94 C -0.2202(7) 0.1595(7) 0.3693(7) 0.188(10) Uani 1 1 d G U . . .
H94 H -0.257763 0.157436 0.369062 0.225 Uiso 1 1 calc R . . . .
C169 C -0.1861(10) 0.1420(6) 0.3874(6) 0.157(9) Uani 1 1 d G U . . .
H169 H -0.200277 0.128031 0.399440 0.188 Uiso 1 1 calc R . . . .
C30 C -0.1312(9) 0.1451(5) 0.3878(5) 0.161(10) Uani 1 1 d G U . . .
H30 H -0.107848 0.133126 0.400101 0.193 Uiso 1 1 calc R . . . .
C99 C -0.1104(7) 0.1656(6) 0.3701(5) 0.118(8) Uani 1 1 d G U . . .
C052 C 0.2124(7) 0.4566(4) 0.3300(4) 0.053(4) Uani 1 1 d . U . . .
H052 H 0.245351 0.448194 0.337867 0.063 Uiso 1 1 calc R . . . .
C053 C 0.2108(7) 0.4275(4) 0.2632(4) 0.050(4) Uani 1 1 d . U . . .
C054 C 0.7615(8) 0.3491(6) 0.3332(7) 0.096(7) Uani 1 1 d . U . . .
H054 H 0.796576 0.354817 0.340630 0.115 Uiso 1 1 calc R . . . .
C055 C 0.6804(7) 0.2235(6) 0.3582(5) 0.078(5) Uani 1 1 d . U . . .
H055 H 0.662251 0.206926 0.348668 0.094 Uiso 1 1 calc R . . . .
C057 C 0.2098(8) 0.4872(4) 0.3246(5) 0.069(5) Uani 1 1 d . U . . .
H057 H 0.239578 0.500129 0.329481 0.083 Uiso 1 1 calc R . . . .
C058 C 0.6350(8) 0.2371(6) 0.1749(5) 0.084(7) Uani 1 1 d . U . . .
H058 H 0.630211 0.233577 0.155641 0.101 Uiso 1 1 calc R . . . .
N059 N 0.4058(6) 0.3199(5) 0.3891(4) 0.074(5) Uani 1 1 d . U . . .
O05A O 0.4780(4) 0.2889(2) 0.3378(2) 0.043(2) Uani 1 1 d . U . . .
C05B C 0.7539(9) 0.1721(6) 0.2807(6) 0.099(9) Uani 1 1 d . U . . .
H05B H 0.789543 0.179110 0.280565 0.119 Uiso 1 1 calc R . . . .
C05C C 0.6947(7) 0.2444(5) 0.2177(5) 0.069(5) Uani 1 1 d . U . . .
H05C H 0.729573 0.247081 0.227014 0.083 Uiso 1 1 calc R . . . .
C05D C 0.6098(9) 0.1552(8) 0.4043(6) 0.114(10) Uani 1 1 d . U . . .
H05D H 0.619872 0.159225 0.423214 0.137 Uiso 1 1 calc R . . . .
C05E C 0.2491(15) 0.5869(6) 0.2880(8) 0.123(10) Uani 1 1 d . U . . .
H05E H 0.237695 0.607185 0.291020 0.147 Uiso 1 1 calc R . . . .
C05G C 0.5661(7) 0.2815(4) 0.3618(4) 0.053(3) Uani 1 1 d . U . . .
H05G H 0.593821 0.284677 0.349077 0.063 Uiso 1 1 calc R . . . .
C05H C 0.1111(8) 0.1170(5) 0.3824(4) 0.063(4) Uani 1 1 d . U . . .
C05I C 0.7173(7) 0.3573(5) 0.3464(6) 0.083(6) Uani 1 1 d . U . . .
H05I H 0.721650 0.369058 0.362844 0.099 Uiso 1 1 calc R . . . .
C05J C 0.5911(7) 0.2904(5) 0.3910(4) 0.063(4) Uani 1 1 d . U . . .
H05A H 0.629154 0.284432 0.393358 0.075 Uiso 1 1 calc R . . . .
H05H H 0.589348 0.312951 0.392994 0.075 Uiso 1 1 calc R . . . .
C05K C 0.7197(7) 0.2742(6) 0.3603(5) 0.074(5) Uani 1 1 d . U . . .
H05K H 0.727240 0.292734 0.351358 0.089 Uiso 1 1 calc R . . . .
C05L C 0.1630(8) 0.4985(4) 0.3118(4) 0.064(5) Uani 1 1 d . U . . .
H05L H 0.161304 0.519709 0.307485 0.077 Uiso 1 1 calc R . . . .
C05M C 0.6142(12) 0.1547(7) 0.2076(9) 0.166(19) Uani 1 1 d . U . . .
H05J H 0.609279 0.160603 0.188191 0.250 Uiso 1 1 calc GR . . . .
H05M H 0.615327 0.132344 0.209067 0.250 Uiso 1 1 calc GR . . . .
H05N H 0.647694 0.163321 0.216420 0.250 Uiso 1 1 calc GR . . . .
C05O C 0.5687(9) 0.1667(5) 0.2215(6) 0.092(8) Uani 1 1 d . U . . .
C05Q C 0.4337(7) 0.3227(5) 0.4066(4) 0.057(5) Uani 1 1 d . U . . .
C05R C 0.6520(8) 0.1540(5) 0.2817(7) 0.106(10) Uani 1 1 d . U . . .
H05R H 0.616097 0.147177 0.280859 0.128 Uiso 1 1 calc R . . . .
C05S C 0.6891(7) 0.2505(5) 0.3444(4) 0.065(4) Uani 1 1 d . U . . .
C05T C 0.5455(7) 0.1538(5) 0.3646(5) 0.071(5) Uani 1 1 d . U . . .
C05U C 0.7527(9) 0.3315(6) 0.3077(7) 0.105(9) Uani 1 1 d . U . . .
H05U H 0.781859 0.326892 0.297807 0.126 Uiso 1 1 calc R . . . .
C05V C 0.6469(10) 0.1455(7) 0.3886(6) 0.098(6) Uani 1 1 d . U . . .
H05V H 0.681523 0.140733 0.397210 0.118 Uiso 1 1 calc R . . . .
O05W O 0.2591(5) 0.1306(3) 0.3672(3) 0.062(3) Uani 1 1 d . U . . .
C05X C 0.1784(7) 0.1946(5) 0.3945(4) 0.054(3) Uani 1 1 d . U . . .
C05Z C 0.7263(12) 0.2440(8) 0.3995(6) 0.110(8) Uani 1 1 d . U . . .
H05Z H 0.738165 0.241343 0.418448 0.132 Uiso 1 1 calc R . . . .
C060 C 0.5637(9) 0.2757(5) 0.4133(4) 0.069(5) Uani 1 1 d . U . . .
H060 H 0.573401 0.281793 0.431762 0.083 Uiso 1 1 calc R . . . .
C061 C 0.2860(5) 0.3841(3) 0.3898(3) 0.054(4) Uani 1 1 d . U . . .
C05N C 0.2880(6) 0.4157(3) 0.3927(3) 0.068(5) Uani 1 1 d G U . . .
C93 C 0.2569(7) 0.4302(2) 0.4105(4) 0.121(11) Uani 1 1 d G U . . .
H93 H 0.258280 0.451831 0.412442 0.145 Uiso 1 1 calc R . . . .
C25 C 0.2237(7) 0.4131(4) 0.4253(3) 0.101(6) Uani 1 1 d G U . . .
H25 H 0.202421 0.422957 0.437362 0.121 Uiso 1 1 calc R . . . .
C103 C 0.2217(6) 0.3814(4) 0.4223(3) 0.102(6) Uani 1 1 d G U . . .
H103 H 0.198973 0.369698 0.432466 0.122 Uiso 1 1 calc R . . . .
C72 C 0.2528(6) 0.3669(2) 0.4046(3) 0.102(9) Uani 1 1 d G U . . .
H72 H 0.251383 0.345314 0.402649 0.122 Uiso 1 1 calc R . . . .
C062 C 0.6983(11) 0.2209(7) 0.3856(6) 0.110(9) Uani 1 1 d . U . . .
H062 H 0.691033 0.202700 0.395099 0.131 Uiso 1 1 calc R . . . .
C063 C 0.4278(7) 0.1016(5) 0.4272(5) 0.140(13) Uani 1 1 d . U . . .
C4AA C 0.3748(7) 0.1071(4) 0.4308(5) 0.121(10) Uani 1 1 d G U . . .
C9AA C 0.3471(6) 0.0865(5) 0.4454(5) 0.128(7) Uani 1 1 d G U . . .
H9AA H 0.310929 0.090274 0.447834 0.154 Uiso 1 1 calc R . . . .
C73 C 0.3725(9) 0.0603(5) 0.4565(4) 0.140(7) Uani 1 1 d G U . . .
H73 H 0.353639 0.046226 0.466499 0.168 Uiso 1 1 calc R . . . .
C66 C 0.4255(9) 0.0548(4) 0.4529(5) 0.141(7) Uani 1 1 d G U . . .
H66 H 0.442851 0.036923 0.460513 0.169 Uiso 1 1 calc R . . . .
C101 C 0.4531(6) 0.0754(5) 0.4383(5) 0.19(2) Uani 1 1 d G U . . .
H101 H 0.489353 0.071667 0.435861 0.223 Uiso 1 1 calc R . . . .
O064 O 0.3820(6) 0.2493(4) 0.3974(3) 0.089(4) Uani 1 1 d . U . . .
C065 C 0.1644(9) 0.2642(6) 0.4411(5) 0.085(6) Uani 1 1 d . U . . .
H06A H 0.166873 0.286530 0.438315 0.102 Uiso 1 1 calc R . . . .
H06B H 0.128593 0.259546 0.446396 0.102 Uiso 1 1 calc R . . . .
O066 O 0.0266(7) 0.1773(5) 0.4063(3) 0.104(4) Uani 1 1 d . U . . .
O068 O 0.2453(5) 0.2450(3) 0.3869(2) 0.052(3) Uani 1 1 d . U . . .
C069 C 0.7431(10) 0.1439(7) 0.2761(8) 0.134(14) Uani 1 1 d . U . . .
H069 H 0.770455 0.130324 0.271873 0.161 Uiso 1 1 calc R . . . .
C39 C 0.4130(5) 0.4761(2) 0.3188(3) 0.057(4) Uani 1 1 d . U . . .
C03Q C 0.4323(5) 0.4950(3) 0.2994(2) 0.063(4) Uani 1 1 d G U . . .
H03Q H 0.422275 0.491437 0.280404 0.076 Uiso 1 1 calc R . . . .
C02T C 0.4661(6) 0.5192(3) 0.3078(3) 0.080(6) Uani 1 1 d G U . . .
H02T H 0.479270 0.532101 0.294536 0.096 Uiso 1 1 calc R . . . .
C55 C 0.4808(6) 0.5244(3) 0.3356(3) 0.097(8) Uani 1 1 d G U . . .
H55 H 0.503902 0.540924 0.341327 0.116 Uiso 1 1 calc R . . . .
C03R C 0.4615(6) 0.5055(3) 0.3550(2) 0.094(8) Uani 1 1 d G U . . .
H03R H 0.471538 0.509081 0.373985 0.112 Uiso 1 1 calc R . . . .
C42 C 0.4277(5) 0.4813(3) 0.3466(2) 0.062(4) Uani 1 1 d G U . . .
C40 C 0.6606(7) 0.3292(5) 0.3114(5) 0.064(4) Uani 1 1 d . U . . .
C43 C 0.2852(8) 0.5291(4) 0.2814(5) 0.065(4) Uani 1 1 d . U . . .
C44 C 0.1936(8) 0.4715(4) 0.2305(4) 0.059(4) Uani 1 1 d . U . . .
C45 C 0.6875(7) 0.2402(5) 0.1904(5) 0.073(6) Uani 1 1 d . U . . .
H45 H 0.717987 0.239219 0.180750 0.088 Uiso 1 1 calc R . . . .
C47 C 0.7038(7) 0.3219(5) 0.2983(6) 0.079(6) Uani 1 1 d . U . . .
H47 H 0.698941 0.309697 0.282188 0.095 Uiso 1 1 calc R . . . .
C48 C 0.5572(8) 0.1594(5) 0.3932(5) 0.070(5) Uani 1 1 d . U . . .
C51 C 0.7377(10) 0.2710(7) 0.3871(6) 0.095(7) Uani 1 1 d . U . . .
H51 H 0.757618 0.286694 0.396952 0.114 Uiso 1 1 calc R . . . .
C58 C 0.0298(6) 0.0928(4) 0.3963(4) 0.096(7) Uani 1 1 d . U . . .
C67 C 0.0048(5) 0.0682(5) 0.4074(4) 0.125(10) Uani 1 1 d G U . . .
H67 H -0.031852 0.069509 0.410074 0.150 Uiso 1 1 calc R . . . .
C196 C 0.0334(8) 0.0416(4) 0.4146(5) 0.165(16) Uani 1 1 d G U . . .
H196 H 0.016266 0.024805 0.422177 0.198 Uiso 1 1 calc R . . . .
C90 C 0.0869(8) 0.0397(4) 0.4107(5) 0.159(15) Uani 1 1 d G U . . .
H90 H 0.106465 0.021581 0.415640 0.191 Uiso 1 1 calc R . . . .
C70 C 0.1119(5) 0.0644(4) 0.3997(4) 0.098(7) Uani 1 1 d G U . . .
H70 H 0.148546 0.063062 0.396999 0.118 Uiso 1 1 calc R . . . .
C54 C 0.0833(6) 0.0909(3) 0.3925(3) 0.080(5) Uani 1 1 d G U . . .
C61 C 0.3059(12) 0.5458(5) 0.3025(6) 0.099(7) Uani 1 1 d . U . . .
H61 H 0.333519 0.537685 0.315297 0.118 Uiso 1 1 calc R . . . .
C65 C 0.5844(8) 0.1450(6) 0.3475(6) 0.090(7) Uani 1 1 d . U . . .
H65 H 0.575426 0.141184 0.328449 0.108 Uiso 1 1 calc R . . . .
C69 C 0.6924(11) 0.1329(7) 0.2772(9) 0.152(17) Uani 1 1 d . U . . .
H69 H 0.684696 0.111709 0.275027 0.183 Uiso 1 1 calc R . . . .
C75 C 0.3447(9) 0.1337(7) 0.4170(5) 0.090(7) Uani 1 1 d . U . . .
C79 C 0.6367(9) 0.1421(7) 0.3602(6) 0.107(9) Uani 1 1 d . U . . .
H79 H 0.665050 0.137952 0.349649 0.128 Uiso 1 1 calc R . . . .
O37 O 0.0468(5) 0.2423(3) 0.3477(3) 0.069(3) Uani 1 1 d . U . . .
O3AA O -0.0602(7) 0.1660(5) 0.3699(4) 0.115(6) Uani 1 1 d . U . . .
C0AA C 0.1800(8) 0.2139(5) 0.4193(4) 0.065(4) Uani 1 1 d . U . . .
H0AA H 0.149970 0.206593 0.429284 0.078 Uiso 1 1 calc R . . . .
C2AA C 0.1714(8) 0.2482(5) 0.4153(4) 0.065(4) Uani 1 1 d . U . . .
H2AA H 0.137388 0.250753 0.402848 0.078 Uiso 1 1 calc R . . . .
C84 C 0.2878(15) 0.5739(6) 0.3057(8) 0.124(10) Uani 1 1 d . U . . .
H84 H 0.302679 0.585414 0.321155 0.149 Uiso 1 1 calc R . . . .
C5AA C 0.3994(8) 0.2261(6) 0.4093(4) 0.076(6) Uani 1 1 d . U . . .
C056 C 0.0246(6) 0.2300(4) 0.3916(2) 0.079(5) Uani 1 1 d . U . . .
C64 C 0.0174(7) 0.2605(4) 0.3983(3) 0.104(7) Uani 1 1 d G U . . .
H64 H 0.018500 0.275950 0.384732 0.124 Uiso 1 1 calc R . . . .
C86 C 0.0086(8) 0.2685(4) 0.4248(4) 0.127(10) Uani 1 1 d G U . . .
H86 H 0.003661 0.289326 0.429393 0.153 Uiso 1 1 calc R . . . .
C334 C 0.0069(9) 0.2459(6) 0.4447(3) 0.152(12) Uani 1 1 d G U . . .
H334 H 0.000913 0.251328 0.462803 0.182 Uiso 1 1 calc R . . . .
C6AA C 0.0141(8) 0.2154(5) 0.4380(3) 0.134(10) Uani 1 1 d G U . . .
H6AA H 0.013004 0.199955 0.451553 0.161 Uiso 1 1 calc R . . . .
C50 C 0.0229(7) 0.2074(4) 0.4115(3) 0.096(6) Uani 1 1 d G U . . .
C4 C 0.2740(7) 0.0761(3) 0.3602(3) 0.078(5) Uani 1 1 d . U . . .
C10 C 0.2603(7) 0.0669(3) 0.3855(3) 0.086(6) Uani 1 1 d G U . . .
C8AA C 0.2570(9) 0.0359(4) 0.3915(4) 0.144(12) Uani 1 1 d G U . . .
H8AA H 0.247623 0.029623 0.408871 0.172 Uiso 1 1 calc R . . . .
C41 C 0.2676(11) 0.0142(3) 0.3722(5) 0.185(19) Uani 1 1 d G U . . .
H41 H 0.265422 -0.006995 0.376347 0.222 Uiso 1 1 calc R . . . .
C0BA C 0.2814(12) 0.0234(3) 0.3469(4) 0.174(17) Uani 1 1 d G U . . .
H0BA H 0.288630 0.008540 0.333667 0.208 Uiso 1 1 calc R . . . .
C16 C 0.2846(10) 0.0544(4) 0.3408(3) 0.129(12) Uani 1 1 d G U . . .
H16 H 0.294039 0.060694 0.323510 0.155 Uiso 1 1 calc R . . . .
C1 C 0.0439(6) 0.3751(4) 0.2543(3) 0.044(3) Uani 1 1 d . U . . .
C9 C 0.2168(6) 0.2628(4) 0.4003(4) 0.050(3) Uani 1 1 d . U . . .
C2 C 0.5115(8) 0.2399(4) 0.3805(4) 0.059(4) Uani 1 1 d . U . . .
H2A H 0.509698 0.217424 0.382935 0.071 Uiso 1 1 calc R . . . .
H2B H 0.475713 0.247122 0.372746 0.071 Uiso 1 1 calc R . . . .
C88 C 0.5273(8) 0.2551(6) 0.4081(4) 0.073(5) Uani 1 1 d . U . . .
H88 H 0.508707 0.248779 0.422857 0.087 Uiso 1 1 calc R . . . .
C336 C 0.466(3) 0.3261(15) 0.4352(10) 0.35(5) Uani 1 1 d . U . . .
H33A H 0.443063 0.336161 0.447354 0.529 Uiso 1 1 d R . . . .
H33B H 0.498383 0.338191 0.434484 0.529 Uiso 1 1 d R . . . .
H33C H 0.475383 0.305591 0.442224 0.529 Uiso 1 1 d R . . . .
C77 C 0.0624(12) 0.3608(5) 0.3747(3) 0.149(4) Uani 1 1 d D U . . .
C1BA C 0.0434(11) 0.3907(5) 0.3727(3) 0.149(4) Uani 1 1 d DG U . . .
C105 C 0.0423(11) 0.4083(4) 0.3961(4) 0.149(4) Uani 1 1 d G U . . .
H105 H 0.029325 0.428722 0.394717 0.179 Uiso 1 1 calc R . . . .
C244 C 0.0600(11) 0.3961(5) 0.4217(3) 0.149(4) Uani 1 1 d G U . . .
H244 H 0.059212 0.408122 0.437786 0.179 Uiso 1 1 calc R . . . .
C253 C 0.0789(11) 0.3662(5) 0.4238(3) 0.149(4) Uani 1 1 d G U . . .
H253 H 0.091074 0.357817 0.441310 0.179 Uiso 1 1 calc R . . . .
C96 C 0.0801(11) 0.3485(4) 0.4003(4) 0.149(4) Uani 1 1 d G U . . .
H96 H 0.093049 0.328111 0.401764 0.179 Uiso 1 1 calc R . . . .
C108 C 0.3789(8) 0.2470(4) 0.4531(4) 0.127(10) Uani 1 1 d . U . . .
H108 H 0.364331 0.264502 0.443471 0.152 Uiso 1 1 calc R . . . .
C369 C 0.3783(11) 0.2450(6) 0.4814(4) 0.21(2) Uani 1 1 d G U . . .
H369 H 0.363362 0.261102 0.491000 0.248 Uiso 1 1 calc R . . . .
C03Y C 0.3996(12) 0.2194(7) 0.4955(3) 0.23(3) Uani 1 1 d G U . . .
H03Y H 0.399241 0.218050 0.514788 0.277 Uiso 1 1 calc R . . . .
C62 C 0.4215(10) 0.1959(6) 0.4814(4) 0.161(15) Uani 1 1 d G U . . .
H62 H 0.436091 0.178399 0.491049 0.193 Uiso 1 1 calc R . . . .
C537 C 0.4221(8) 0.1979(4) 0.4532(3) 0.112(9) Uani 1 1 d G U . . .
C345 C 0.4008(6) 0.2235(4) 0.4390(3) 0.077(5) Uani 1 1 d G U . . .
C179 C 0.2361(10) 0.2319(7) 0.4621(4) 0.087(6) Uani 1 1 d . U . . .
H179 H 0.263471 0.229750 0.476947 0.104 Uiso 1 1 calc R . . . .
C184 C 0.2037(11) 0.2548(7) 0.4621(5) 0.096(7) Uani 1 1 d . U . . .
H184 H 0.206875 0.266897 0.478277 0.115 Uiso 1 1 calc R . . . .
O54 O 0.0742(9) 0.3098(5) 0.3353(3) 0.135(5) Uani 1 1 d D U . . .
C107 C 0.0636(17) 0.3371(5) 0.3515(4) 0.149(4) Uani 1 1 d D U . . .
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 0.0241 0.0134 '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
O00S Bi01 Bi0F 96.5(2) . 7 ?
O00S Bi01 O00X 113.9(3) . . ?
O00S Bi01 O010 76.1(3) . 7 ?
O00S Bi01 O01C 73.5(3) . 7 ?
O00S Bi01 O01G 124.0(3) . . ?
O00T Bi01 Bi0F 91.6(2) . 7 ?
O00T Bi01 O00S 76.2(3) . . ?
O00T Bi01 O00X 76.7(3) . . ?
O00T Bi01 O010 115.4(3) . 7 ?
O00T Bi01 O01C 117.8(3) . 7 ?
O00T Bi01 O01G 79.8(3) . . ?
O00X Bi01 Bi0F 143.0(2) . 7 ?
O00X Bi01 O010 166.6(3) . 7 ?
O00X Bi01 O01C 68.5(3) . 7 ?
O00X Bi01 O01G 108.3(3) . . ?
O010 Bi01 Bi0F 36.9(2) 7 7 ?
O010 Bi01 O01C 108.0(3) 7 7 ?
O010 Bi01 O01G 70.1(3) 7 . ?
O01C Bi01 Bi0F 144.25(19) 7 7 ?
O01G Bi01 Bi0F 34.7(2) . 7 ?
O01G Bi01 O01C 159.3(3) . 7 ?
O00S Bi02 Bi0I 146.1(2) 7 7 ?
O00S Bi02 O00T 70.4(3) 7 7 ?
O00S Bi02 O015 167.4(3) 7 7 ?
O00S Bi02 O01S 111.0(3) 7 7 ?
O00T Bi02 Bi0I 141.2(2) 7 7 ?
O00T Bi02 O015 104.0(3) 7 7 ?
O00X Bi02 Bi0I 91.6(2) . 7 ?
O00X Bi02 O00S 75.8(3) . 7 ?
O00X Bi02 O00T 117.5(3) . 7 ?
O00X Bi02 O015 116.5(3) . 7 ?
O00X Bi02 O01C 75.5(3) . 7 ?
O00X Bi02 O01S 76.9(3) . 7 ?
O015 Bi02 Bi0I 37.26(19) 7 7 ?
O01C Bi02 Bi0I 90.1(2) 7 7 ?
O01C Bi02 O00S 116.0(3) 7 7 ?
O01C Bi02 O00T 74.5(3) 7 7 ?
O01C Bi02 O015 71.8(3) 7 7 ?
O01C Bi02 O01S 116.2(3) 7 7 ?
O01S Bi02 Bi0I 35.1(2) 7 7 ?
O01S Bi02 O00T 164.7(3) 7 7 ?
O01S Bi02 O015 71.3(3) 7 7 ?
Bi06 Bi03 Bi0C 65.859(15) . . ?
O00S Bi03 Bi06 155.39(18) 7 . ?
O00S Bi03 Bi0C 91.49(18) 7 . ?
O00S Bi03 O00X 64.5(3) 7 . ?
O00T Bi03 Bi06 89.0(2) . . ?
O00T Bi03 Bi0C 146.2(2) . . ?
O00T Bi03 O00S 107.2(3) . 7 ?
O00T Bi03 O00X 68.9(3) . . ?
O00T Bi03 O00Y 110.8(3) . 7 ?
O00T Bi03 O019 176.1(3) . 7 ?
O00V Bi03 Bi06 38.2(2) . . ?
O00V Bi03 Bi0C 33.7(2) . . ?
O00V Bi03 O00S 117.2(3) . 7 ?
O00V Bi03 O00T 113.3(3) . . ?
O00V Bi03 O00X 175.8(3) . . ?
O00V Bi03 O00Y 108.8(3) . 7 ?
O00V Bi03 O013 72.6(3) . . ?
O00V Bi03 O019 70.5(3) . 7 ?
O00V Bi03 O01C 77.3(3) . . ?
O00X Bi03 Bi06 139.97(19) . . ?
O00X Bi03 Bi0C 144.6(2) . . ?
O00Y Bi03 Bi06 92.5(2) 7 . ?
O00Y Bi03 Bi0C 93.3(2) 7 . ?
O00Y Bi03 O00S 98.6(3) 7 7 ?
O00Y Bi03 O00X 67.0(3) 7 . ?
O013 Bi03 Bi06 35.2(2) . . ?
O013 Bi03 Bi0C 93.5(2) . . ?
O013 Bi03 O00S 166.5(3) . 7 ?
O013 Bi03 O00T 74.9(3) . . ?
O013 Bi03 O00X 105.1(3) . . ?
O013 Bi03 O00Y 68.6(3) . 7 ?
O013 Bi03 O019 106.6(3) . 7 ?
O013 Bi03 O01C 122.4(3) . . ?
O019 Bi03 Bi06 94.2(2) 7 . ?
O019 Bi03 Bi0C 37.7(2) 7 . ?
O019 Bi03 O00S 70.5(3) 7 7 ?
O019 Bi03 O00X 107.2(3) 7 . ?
O019 Bi03 O00Y 66.9(3) 7 7 ?
O01C Bi03 Bi06 97.7(2) . . ?
O01C Bi03 Bi0C 87.0(2) . . ?
O01C Bi03 O00S 70.3(3) . 7 ?
O01C Bi03 O00T 73.9(3) . . ?
O01C Bi03 O00X 106.9(3) . . ?
O01C Bi03 O00Y 168.9(3) . 7 ?
O01C Bi03 O019 107.9(3) . 7 ?
Bi0D Bi04 Bi0B 65.703(16) . . ?
O00X Bi04 Bi0B 99.1(2) . . ?
O00X Bi04 Bi0D 98.8(2) . . ?
O00X Bi04 O00Y 83.2(3) . 7 ?
O00X Bi04 O011 85.6(3) . . ?
O00X Bi04 O01D 90.5(4) . . ?
O00X Bi04 O01S 74.2(3) . 7 ?
O00Y Bi04 Bi0B 37.5(2) 7 . ?
O00Y Bi04 Bi0D 101.6(3) 7 . ?
O00Y Bi04 O011 133.9(3) 7 . ?
O00Y Bi04 O01S 107.7(3) 7 7 ?
O011 Bi04 Bi0B 101.6(2) . . ?
O011 Bi04 Bi0D 36.8(2) . . ?
O011 Bi04 O01S 111.8(3) . 7 ?
O01D Bi04 Bi0B 35.2(2) . . ?
O01D Bi04 Bi0D 33.3(3) . . ?
O01D Bi04 O00Y 68.6(4) . 7 ?
O01D Bi04 O011 66.9(3) . . ?
O01D Bi04 O01S 164.7(3) . 7 ?
O01S Bi04 Bi0B 145.0(2) 7 . ?
O01S Bi04 Bi0D 148.6(2) 7 . ?
Bi08 Bi05 Bi06 66.224(16) . . ?
Bi08 Bi05 Bi0G 67.366(17) . . ?
Bi0G Bi05 Bi06 133.34(2) . . ?
O00T Bi05 Bi06 93.8(2) . . ?
O00T Bi05 Bi08 98.8(2) . . ?
O00T Bi05 Bi0G 97.6(2) . . ?
O00T Bi05 O013 72.1(3) . . ?
O00T Bi05 O014 86.3(3) . . ?
O00T Bi05 O016 88.8(3) . . ?
O00T Bi05 O01H 157.6(3) . . ?
O00T Bi05 O01J 87.5(3) . . ?
O013 Bi05 Bi06 36.8(2) . . ?
O013 Bi05 Bi08 99.0(2) . . ?
O013 Bi05 Bi0G 162.0(2) . . ?
O014 Bi05 Bi06 101.0(2) . . ?
O014 Bi05 Bi08 36.4(2) . . ?
O014 Bi05 Bi0G 35.6(2) . . ?
O014 Bi05 O013 127.1(3) . . ?
O014 Bi05 O016 67.7(3) . . ?
O014 Bi05 O01H 71.3(3) . . ?
O014 Bi05 O01J 66.5(3) . . ?
O016 Bi05 Bi06 33.4(2) . . ?
O016 Bi05 Bi08 34.8(3) . . ?
O016 Bi05 Bi0G 101.7(3) . . ?
O016 Bi05 O013 64.2(3) . . ?
O016 Bi05 O01H 81.7(3) . . ?
O016 Bi05 O01J 134.3(4) . . ?
O01H Bi05 Bi06 89.4(2) . . ?
O01H Bi05 Bi08 62.4(3) . . ?
O01H Bi05 Bi0G 64.9(2) . . ?
O01H Bi05 O013 120.4(3) . . ?
O01J Bi05 Bi06 167.4(3) . . ?
O01J Bi05 Bi08 101.2(3) . . ?
O01J Bi05 Bi0G 34.2(3) . . ?
O01J Bi05 O013 153.2(3) . . ?
O01J Bi05 O01H 84.8(3) . . ?
Bi03 Bi06 Bi05 64.122(15) . . ?
O00V Bi06 Bi03 38.2(2) . . ?
O00V Bi06 Bi05 95.1(2) . . ?
O00V Bi06 O00W 129.3(3) . . ?
O00V Bi06 O01P 152.0(3) . . ?
O00W Bi06 Bi03 106.1(2) . . ?
O00W Bi06 Bi05 92.7(2) . . ?
O013 Bi06 Bi03 38.1(2) . . ?
O013 Bi06 Bi05 48.8(3) . . ?
O013 Bi06 O00V 75.4(3) . . ?
O013 Bi06 O00W 72.8(3) . . ?
O013 Bi06 O01P 79.0(3) . . ?
O016 Bi06 Bi03 70.6(3) . . ?
O016 Bi06 Bi05 35.2(3) . . ?
O016 Bi06 O00V 82.6(3) . . ?
O016 Bi06 O00W 125.6(3) . . ?
O016 Bi06 O013 76.6(4) . . ?
O016 Bi06 O01P 80.6(3) . . ?
O01P Bi06 Bi03 114.3(2) . . ?
O01P Bi06 Bi05 58.9(2) . . ?
O01P Bi06 O00W 50.2(3) . . ?
Bi0A Bi07 Bi0E 67.620(17) . . ?
O00S Bi07 Bi0A 98.3(2) . . ?
O00S Bi07 Bi0E 93.3(2) . . ?
O00S Bi07 O00U 89.9(3) . . ?
O00S Bi07 O010 75.2(3) . 7 ?
O00S Bi07 O017 81.3(3) . . ?
O00S Bi07 O019 84.1(3) . . ?
O00U Bi07 Bi0A 35.2(2) . . ?
O00U Bi07 Bi0E 33.8(2) . . ?
O00U Bi07 O010 164.7(3) . 7 ?
O00U Bi07 O017 66.7(3) . . ?
O00U Bi07 O019 69.1(4) . . ?
O010 Bi07 Bi0A 149.2(2) 7 . ?
O010 Bi07 Bi0E 141.6(2) 7 . ?
O017 Bi07 Bi0A 101.7(2) . . ?
O017 Bi07 Bi0E 34.9(2) . . ?
O017 Bi07 O010 106.7(3) . 7 ?
O019 Bi07 Bi0A 37.5(3) . . ?
O019 Bi07 Bi0E 102.9(3) . . ?
O019 Bi07 O010 111.9(3) . 7 ?
O019 Bi07 O017 133.3(3) . . ?
O014 Bi08 Bi05 37.3(3) . . ?
O014 Bi08 O05A 142.1(4) . . ?
O015 Bi08 Bi05 96.9(3) . . ?
O015 Bi08 O014 84.3(4) . . ?
O015 Bi08 O05A 81.3(4) . . ?
O016 Bi08 Bi05 37.3(3) . . ?
O016 Bi08 O014 70.9(4) . . ?
O016 Bi08 O015 86.7(4) . . ?
O016 Bi08 O05A 73.4(4) . . ?
O05A Bi08 Bi05 110.4(2) . . ?
Bi0I Bi09 Bi0C 169.49(2) . . ?
Bi0J Bi09 Bi0C 126.58(2) . . ?
Bi0J Bi09 Bi0I 62.929(16) . . ?
O015 Bi09 Bi0C 134.8(2) . . ?
O015 Bi09 Bi0I 36.1(2) . . ?
O015 Bi09 Bi0J 98.6(2) . . ?
O015 Bi09 O025 156.9(3) . . ?
O01C Bi09 Bi0C 89.1(2) . . ?
O01C Bi09 Bi0I 93.4(2) . . ?
O01C Bi09 Bi0J 100.7(2) . . ?
O01C Bi09 O015 80.9(4) . . ?
O01C Bi09 O01Y 95.1(3) . . ?
O01C Bi09 O025 79.7(3) . . ?
O01C Bi09 O028 86.3(4) . . ?
O01Y Bi09 Bi0C 92.5(2) . . ?
O01Y Bi09 Bi0I 97.4(2) . . ?
O01Y Bi09 Bi0J 34.8(2) . . ?
O01Y Bi09 O015 132.0(3) . . ?
O01Y Bi09 O025 62.6(3) . . ?
O025 Bi09 Bi0C 32.7(2) . . ?
O025 Bi09 Bi0I 157.7(2) . . ?
O025 Bi09 Bi0J 97.3(2) . . ?
O028 Bi09 Bi0C 158.2(3) . . ?
O028 Bi09 Bi0I 32.3(3) . . ?
O028 Bi09 Bi0J 34.5(3) . . ?
O028 Bi09 O015 65.3(3) . . ?
O028 Bi09 O01Y 66.7(4) . . ?
O028 Bi09 O025 125.5(3) . . ?
O00U Bi0A Bi07 37.5(3) . . ?
O00U Bi0A O00Y 84.0(4) . . ?
O00U Bi0A O019 74.2(4) . . ?
O00U Bi0A O01X 147.8(3) . 7 ?
O00Y Bi0A Bi07 94.6(2) . . ?
O00Y Bi0A O019 82.6(4) . . ?
O00Y Bi0A O01X 70.7(4) . 7 ?
O019 Bi0A Bi07 40.5(3) . . ?
O019 Bi0A O01X 82.9(4) . 7 ?
O01X Bi0A Bi07 123.3(3) 7 . ?
O54 Bi0A Bi07 106.4(8) . . ?
O54 Bi0A O00U 74.5(8) . . ?
O54 Bi0A O00Y 104.5(8) . . ?
O54 Bi0A O019 146.9(8) . . ?
O54 Bi0A O01X 130.2(8) . 7 ?
O00W Bi0B Bi04 165.5(2) . . ?
O00Y Bi0B Bi04 38.7(2) 7 . ?
O00Y Bi0B O00W 136.1(3) 7 . ?
O00Y Bi0B O01X 70.7(3) 7 . ?
O00Y Bi0B O023 139.6(3) 7 . ?
O00Y Bi0B O37 69.8(4) 7 7 ?
O013 Bi0B Bi04 91.8(2) . . ?
O013 Bi0B O00W 73.8(3) . . ?
O013 Bi0B O00Y 78.9(3) . 7 ?
O013 Bi0B O01X 81.7(4) . . ?
O013 Bi0B O023 93.1(4) . . ?
O013 Bi0B O37 148.4(4) . 7 ?
O01D Bi0B Bi04 35.9(3) . . ?
O01D Bi0B O00W 136.6(4) . . ?
O01D Bi0B O00Y 70.4(3) . 7 ?
O01D Bi0B O013 82.3(4) . . ?
O01D Bi0B O01X 140.1(3) . . ?
O01D Bi0B O023 69.3(3) . . ?
O01D Bi0B O37 91.3(4) . 7 ?
O01X Bi0B Bi04 108.7(2) . . ?
O01X Bi0B O00W 71.7(3) . . ?
O01X Bi0B O023 147.8(3) . . ?
O01X Bi0B O37 83.8(4) . 7 ?
O023 Bi0B Bi04 103.2(2) . . ?
O023 Bi0B O00W 76.3(3) . . ?
O023 Bi0B O37 113.6(4) . 7 ?
O37 Bi0B Bi04 66.6(3) 7 . ?
O37 Bi0B O00W 127.2(4) 7 . ?
Bi03 Bi0C Bi09 62.372(15) . . ?
O00V Bi0C Bi03 36.8(2) . . ?
O00V Bi0C Bi09 47.9(2) . . ?
O00V Bi0C O019 80.2(4) . 7 ?
O00V Bi0C O02D 75.7(3) . . ?
O019 Bi0C Bi03 44.3(3) 7 . ?
O019 Bi0C Bi09 98.5(3) 7 . ?
O019 Bi0C O02D 152.1(4) 7 . ?
O025 Bi0C Bi03 69.4(3) . . ?
O025 Bi0C Bi09 40.5(3) . . ?
O025 Bi0C O00V 79.1(4) . . ?
O025 Bi0C O019 79.9(4) . 7 ?
O025 Bi0C O02D 82.0(4) . . ?
O02D Bi0C Bi03 109.0(2) . . ?
O02D Bi0C Bi09 54.7(2) . . ?
O011 Bi0D Bi04 41.7(3) . . ?
O011 Bi0D O01G 80.6(4) . . ?
O01D Bi0D Bi04 36.0(3) . . ?
O01D Bi0D O011 74.1(4) . . ?
O01D Bi0D O01G 85.4(4) . . ?
O01G Bi0D Bi04 94.0(2) . . ?
O00U Bi0E Bi07 35.5(3) . . ?
O00U Bi0E O01S 85.7(4) . . ?
O00U Bi0E O022 118.1(4) . . ?
O00U Bi0E O02O 146.8(3) . . ?
O017 Bi0E Bi07 39.8(3) . . ?
O017 Bi0E O00U 73.2(4) . . ?
O017 Bi0E O01S 85.7(4) . . ?
O017 Bi0E O022 71.0(4) . . ?
O017 Bi0E O02O 81.3(4) . . ?
O01S Bi0E Bi07 94.3(3) . . ?
O01S Bi0E O022 138.1(3) . . ?
O01S Bi0E O02O 71.4(3) . . ?
O022 Bi0E Bi07 89.5(3) . . ?
O02O Bi0E Bi07 120.9(2) . . ?
O02O Bi0E O022 71.0(3) . . ?
O010 Bi0F Bi01 42.2(2) . 7 ?
O010 Bi0F O01E 163.0(4) . 7 ?
O010 Bi0F O01O 148.7(4) . 7 ?
O010 Bi0F O02G 75.0(3) . . ?
O01E Bi0F Bi01 144.0(2) 7 7 ?
O01G Bi0F Bi01 41.8(3) 7 7 ?
O01G Bi0F O010 82.2(4) 7 . ?
O01G Bi0F O01E 109.7(4) 7 7 ?
O01G Bi0F O01J 80.0(4) 7 7 ?
O01G Bi0F O01O 73.9(4) 7 7 ?
O01G Bi0F O02G 88.6(4) 7 . ?
O01J Bi0F Bi01 71.9(3) 7 7 ?
O01J Bi0F O010 87.4(4) 7 . ?
O01J Bi0F O01E 83.0(4) 7 7 ?
O01J Bi0F O01O 107.6(4) 7 7 ?
O01J Bi0F O02G 160.2(4) 7 . ?
O01O Bi0F Bi01 115.5(3) 7 7 ?
O01O Bi0F O01E 48.3(4) 7 7 ?
O01O Bi0F O02G 84.4(4) 7 . ?
O02G Bi0F Bi01 88.8(2) . 7 ?
O02G Bi0F O01E 116.3(3) . 7 ?
O014 Bi0G Bi05 36.5(3) . . ?
O014 Bi0G O01U 140.6(3) . . ?
O017 Bi0G Bi05 95.3(3) . . ?
O017 Bi0G O014 79.3(4) . . ?
O017 Bi0G O01U 76.5(4) . . ?
O01J Bi0G Bi05 40.3(3) . . ?
O01J Bi0G O014 73.0(4) . . ?
O01J Bi0G O017 89.3(4) . . ?
O01J Bi0G O01U 76.1(4) . . ?
O01U Bi0G Bi05 116.2(2) . . ?
O010 Bi0H O02E 146.9(4) . . ?
O010 Bi0H O02G 73.5(3) . . ?
O01Y Bi0H O010 90.4(4) . . ?
O01Y Bi0H O02E 108.7(4) . . ?
O01Y Bi0H O02G 84.2(4) . . ?
O025 Bi0H O010 83.6(4) . . ?
O025 Bi0H O01Y 74.5(4) . . ?
O025 Bi0H O02E 76.3(4) . . ?
O025 Bi0H O02G 148.6(4) . . ?
O02E Bi0H O02G 133.5(4) . . ?
Bi02 Bi0I Bi09 60.803(15) 7 . ?
O015 Bi0I Bi02 47.3(3) . 7 ?
O015 Bi0I Bi09 40.3(2) . . ?
O015 Bi0I O02O 79.3(3) . . ?
O015 Bi0I O064 92.9(5) . . ?
O015 Bi0I O068 140.6(4) . . ?
O01S Bi0I Bi02 39.3(2) . 7 ?
O01S Bi0I Bi09 96.1(2) . . ?
O01S Bi0I O015 85.2(4) . . ?
O01S Bi0I O02O 68.3(3) . . ?
O01S Bi0I O064 158.0(4) . . ?
O01S Bi0I O068 83.8(4) . . ?
O028 Bi0I Bi02 66.4(3) . 7 ?
O028 Bi0I Bi09 34.7(3) . . ?
O028 Bi0I O015 71.5(4) . . ?
O028 Bi0I O01S 85.1(4) . . ?
O028 Bi0I O02O 141.9(4) . . ?
O028 Bi0I O064 73.5(4) . . ?
O028 Bi0I O068 70.0(4) . . ?
O02O Bi0I Bi02 75.9(2) . 7 ?
O02O Bi0I Bi09 119.4(2) . . ?
O064 Bi0I Bi02 130.1(3) . 7 ?
O064 Bi0I Bi09 69.3(3) . . ?
O064 Bi0I O02O 133.0(4) . . ?
O068 Bi0I Bi02 107.9(3) . 7 ?
O068 Bi0I Bi09 103.8(3) . . ?
O068 Bi0I O02O 129.8(3) . . ?
O068 Bi0I O064 83.9(5) . . ?
O011 Bi0J Bi09 96.1(3) 7 . ?
O011 Bi0J O01Y 88.6(4) 7 . ?
O011 Bi0J O028 82.9(4) 7 . ?
O01Y Bi0J Bi09 40.5(3) . . ?
O01Y Bi0J O028 74.5(4) . . ?
O028 Bi0J Bi09 37.1(3) . . ?
O01T Ti0K O01V 84.3(5) . . ?
O01T Ti0K O01W 167.9(6) . . ?
O01T Ti0K O01Z 93.0(6) . . ?
O01T Ti0K O026 96.8(5) . . ?
O01T Ti0K O02P 94.9(7) . . ?
O01V Ti0K O026 84.4(5) . . ?
O01W Ti0K O01V 83.8(5) . . ?
O01W Ti0K O026 84.0(5) . . ?
O01Z Ti0K O01V 167.5(6) . . ?
O01Z Ti0K O01W 99.1(6) . . ?
O01Z Ti0K O026 83.8(5) . . ?
O02P Ti0K O01V 94.5(6) . . ?
O02P Ti0K O01W 84.0(6) . . ?
O02P Ti0K O01Z 98.0(7) . . ?
O02P Ti0K O026 168.0(6) . . ?
O00Z Ti0L O01A 84.8(4) . . ?
O00Z Ti0L O01N 162.1(5) . . ?
O00Z Ti0L O01Q 95.2(6) . . ?
O00Z Ti0L O038 87.9(5) . . ?
O01A Ti0L O038 82.6(4) . . ?
O01F Ti0L O00Z 98.7(5) . . ?
O01F Ti0L O01A 170.5(5) . . ?
O01F Ti0L O01N 96.9(5) . . ?
O01F Ti0L O01Q 97.1(6) . . ?
O01F Ti0L O038 88.8(5) . . ?
O01N Ti0L O01A 78.5(4) . . ?
O01N Ti0L O038 83.7(4) . . ?
O01Q Ti0L O01A 91.3(5) . . ?
O01Q Ti0L O01N 91.5(5) . . ?
O01Q Ti0L O038 172.9(5) . . ?
O01K Ti0M O01E 82.2(5) . . ?
O01L Ti0M O01E 82.4(5) . . ?
O01L Ti0M O01K 164.6(6) . . ?
O01L Ti0M O01M 98.0(6) . . ?
O01L Ti0M O020 96.0(6) . . ?
O01M Ti0M O01E 87.7(5) . . ?
O01M Ti0M O01K 80.3(5) . . ?
O020 Ti0M O01E 87.9(6) . . ?
O020 Ti0M O01K 84.5(5) . . ?
O020 Ti0M O01M 164.6(5) . . ?
O02C Ti0M O01E 175.7(6) . . ?
O02C Ti0M O01K 100.8(6) . . ?
O02C Ti0M O01L 94.5(6) . . ?
O02C Ti0M O01M 89.8(6) . . ?
O02C Ti0M O020 95.4(6) . . ?
O021 Ti0N O01B 99.6(5) . . ?
O021 Ti0N O029 85.4(4) . . ?
O021 Ti0N O02H 99.8(5) . . ?
O021 Ti0N O02M 88.7(6) . . ?
O021 Ti0N O04J 166.2(5) . . ?
O029 Ti0N O01B 81.6(5) . . ?
O02H Ti0N O01B 83.5(5) . . ?
O02H Ti0N O029 164.9(5) . . ?
O02H Ti0N O02M 96.1(6) . . ?
O02H Ti0N O04J 92.8(5) . . ?
O02M Ti0N O01B 171.6(6) . . ?
O02M Ti0N O029 98.2(6) . . ?
O02M Ti0N O04J 84.4(6) . . ?
O04J Ti0N O01B 87.2(5) . . ?
O04J Ti0N O029 83.8(5) . . ?
O01R Ti0O O018 94.9(6) . . ?
O01R Ti0O O024 96.7(6) . . ?
O01R Ti0O O027 85.2(5) . . ?
O01R Ti0O O02A 90.9(6) . . ?
O01R Ti0O O02F 171.3(5) . . ?
O024 Ti0O O018 168.0(5) . . ?
O024 Ti0O O027 94.2(5) . . ?
O024 Ti0O O02F 84.8(5) . . ?
O027 Ti0O O018 83.5(5) . . ?
O027 Ti0O O02F 86.1(5) . . ?
O02A Ti0O O018 86.0(5) . . ?
O02A Ti0O O024 97.1(6) . . ?
O02A Ti0O O027 168.4(6) . . ?
O02A Ti0O O02F 97.4(5) . . ?
O02F Ti0O O018 83.3(5) . . ?
O02Q Ti0P O03N 80.4(5) . . ?
O02Z Ti0P O02Q 84.3(6) . . ?
O02Z Ti0P O03N 90.9(6) . . ?
O032 Ti0P O02Q 104.2(6) . . ?
O032 Ti0P O02Z 86.6(6) . . ?
O032 Ti0P O03N 174.6(7) . . ?
O03S Ti0P O02Q 85.7(6) . . ?
O03S Ti0P O02Z 169.5(7) . . ?
O03S Ti0P O032 92.4(7) . . ?
O03S Ti0P O03N 90.8(7) . . ?
O03S Ti0P O04R 92.3(9) . . ?
O04R Ti0P O02Q 163.6(6) . . ?
O04R Ti0P O02Z 98.2(8) . . ?
O04R Ti0P O032 92.1(7) . . ?
O04R Ti0P O03N 83.4(6) . . ?
O02V Ti0Q O033 90.6(6) . . ?
O02V Ti0Q O05W 83.5(5) . . ?
O033 Ti0Q O05W 79.5(5) . . ?
O03I Ti0Q O02V 88.0(7) . . ?
O03I Ti0Q O033 165.7(6) . . ?
O03I Ti0Q O04U 89.5(7) . . ?
O03I Ti0Q O05W 86.2(6) . . ?
O04U Ti0Q O02V 168.6(7) . . ?
O04U Ti0Q O033 89.0(6) . . ?
O04U Ti0Q O05W 85.2(6) . . ?
O02N Ti0R O02X 87.5(6) . . ?
O02R Ti0R O02N 170.7(7) . . ?
O02R Ti0R O02X 83.3(6) . . ?
O02R Ti0R O030 92.7(7) . 7 ?
O030 Ti0R O02N 84.7(5) 7 . ?
O030 Ti0R O02X 83.0(6) 7 . ?
O066 Ti0R O02N 84.6(7) . . ?
O066 Ti0R O02R 96.7(8) . . ?
O066 Ti0R O02X 89.0(8) . . ?
O066 Ti0R O030 166.9(7) . 7 ?
O3AA Ti0R O02N 93.3(8) . . ?
O3AA Ti0R O02R 95.7(8) . . ?
O3AA Ti0R O02X 175.1(9) . . ?
O3AA Ti0R O030 92.2(8) . 7 ?
O3AA Ti0R O066 95.9(10) . . ?
Bi01 O00S Bi02 108.2(3) . 7 ?
Bi01 O00S Bi03 108.2(3) . 7 ?
Bi02 O00S Bi03 108.8(3) 7 7 ?
Bi07 O00S Bi01 114.2(4) . . ?
Bi07 O00S Bi02 113.6(4) . 7 ?
Bi07 O00S Bi03 103.5(3) . 7 ?
Bi01 O00T Bi02 104.5(3) . 7 ?
Bi01 O00T Bi03 113.2(4) . . ?
Bi03 O00T Bi02 101.8(3) . 7 ?
Bi05 O00T Bi01 117.3(4) . . ?
Bi05 O00T Bi02 107.8(4) . 7 ?
Bi05 O00T Bi03 110.5(3) . . ?
Bi0A O00U Bi07 107.3(4) . . ?
Bi0A O00U Bi0E 136.8(5) . . ?
Bi0E O00U Bi07 110.7(4) . . ?
Bi06 O00V Bi03 103.5(4) . . ?
Bi0C O00V Bi03 109.5(4) . . ?
Bi0C O00V Bi06 125.1(4) . . ?
Bi0B O00W Bi06 88.6(3) . . ?
C03E O00W Bi06 87.0(9) . . ?
C03E O00W Bi0B 111.5(9) . . ?
Bi01 O00X Bi03 101.1(3) . . ?
Bi02 O00X Bi01 110.4(3) . . ?
Bi02 O00X Bi03 110.7(4) . . ?
Bi04 O00X Bi01 112.3(4) . . ?
Bi04 O00X Bi02 115.3(4) . . ?
Bi04 O00X Bi03 106.1(3) . . ?
Bi04 O00Y Bi03 101.9(3) 7 7 ?
Bi0A O00Y Bi03 104.9(4) . 7 ?
Bi0A O00Y Bi04 124.7(5) . 7 ?
Bi0A O00Y Bi0B 117.7(4) . 7 ?
Bi0B O00Y Bi03 100.0(4) 7 7 ?
Bi0B O00Y Bi04 103.7(4) 7 7 ?
C02U O00Z Ti0L 135.1(9) . . ?
Bi01 O010 Bi07 94.5(3) 7 7 ?
Bi0F O010 Bi01 100.9(3) . 7 ?
Bi0F O010 Bi07 119.7(4) . 7 ?
Bi0H O010 Bi01 111.4(4) . 7 ?
Bi0H O010 Bi07 108.5(3) . 7 ?
Bi0H O010 Bi0F 118.5(4) . . ?
Bi0D O011 Bi04 101.5(4) . . ?
Bi0J O011 Bi04 119.1(4) 7 . ?
Bi0J O011 Bi0D 128.2(4) 7 . ?
Bi03 O013 Bi05 98.4(3) . . ?
Bi06 O013 Bi03 106.7(4) . . ?
Bi06 O013 Bi05 94.4(4) . . ?
Bi0B O013 Bi03 112.3(4) . . ?
Bi0B O013 Bi05 123.1(4) . . ?
Bi0B O013 Bi06 118.8(4) . . ?
Bi08 O014 Bi05 106.3(4) . . ?
Bi08 O014 Bi0G 128.7(5) . . ?
Bi0G O014 Bi05 107.9(4) . . ?
Bi08 O015 Bi02 108.6(4) . 7 ?
Bi08 O015 Bi09 126.1(4) . . ?
Bi08 O015 Bi0I 122.3(5) . . ?
Bi09 O015 Bi02 92.1(3) . 7 ?
Bi0I O015 Bi02 95.4(3) . 7 ?
Bi0I O015 Bi09 103.6(4) . . ?
Bi06 O016 Bi05 111.4(4) . . ?
Bi08 O016 Bi05 107.9(4) . . ?
Bi08 O016 Bi06 133.2(5) . . ?
Bi0E O017 Bi07 105.3(4) . . ?
Bi0G O017 Bi07 120.6(4) . . ?
Bi0G O017 Bi0E 123.4(4) . . ?
C050 O018 Ti0O 128.3(11) . . ?
Bi07 O019 Bi03 101.7(4) . 7 ?
Bi0A O019 Bi03 105.6(4) . 7 ?
Bi0A O019 Bi07 102.1(4) . . ?
Bi0A O019 Bi0C 126.2(5) . 7 ?
Bi0C O019 Bi03 98.0(4) 7 7 ?
Bi0C O019 Bi07 119.6(4) 7 . ?
C035 O01A Ti0L 128.6(8) . . ?
C03H O01B Ti0N 136.1(11) . . ?
Bi02 O01C Bi01 104.6(3) 7 7 ?
Bi02 O01C Bi03 109.8(4) 7 . ?
Bi03 O01C Bi01 108.0(4) . 7 ?
Bi09 O01C Bi01 108.6(4) . 7 ?
Bi09 O01C Bi02 112.0(4) . 7 ?
Bi09 O01C Bi03 113.4(4) . . ?
Bi0B O01D Bi04 108.9(4) . . ?
Bi0D O01D Bi04 110.8(4) . . ?
Bi0D O01D Bi0B 130.3(5) . . ?
Ti0M O01E Bi0F 124.6(5) . 7 ?
C03B O01E Bi0F 90.6(9) . 7 ?
C03B O01E Ti0M 135.1(10) . . ?
C05S O01F Ti0L 145.0(11) . . ?
Bi0D O01G Bi01 114.3(4) . . ?
Bi0F O01G Bi01 103.5(4) 7 . ?
Bi0F O01G Bi0D 127.3(4) 7 . ?
C03V O01H Bi05 128.5(9) . . ?
Bi0F O01J Bi05 115.9(4) 7 . ?
Bi0G O01J Bi05 105.5(4) . . ?
Bi0G O01J Bi0F 135.8(5) . 7 ?
C053 O01K Ti0M 133.4(11) . . ?
C03L O01L Ti0M 136.7(11) . . ?
C03H O01M Ti0M 143.2(11) . . ?
C04B O01N Ti0L 152.1(10) . . ?
C03B O01O Bi0F 100.0(10) . 7 ?
C03E O01P Bi06 100.3(9) . . ?
C04I O01Q Ti0L 132.8(11) . . ?
C036 O01R Ti0O 136.8(11) . . ?
Bi02 O01S Bi04 93.6(3) 7 7 ?
Bi0E O01S Bi02 108.7(4) . 7 ?
Bi0E O01S Bi04 115.8(4) . 7 ?
Bi0E O01S Bi0I 119.9(4) . . ?
Bi0I O01S Bi02 105.6(4) . 7 ?
Bi0I O01S Bi04 109.5(4) . 7 ?
C03J O01T Ti0K 135.0(12) . . ?
C053 O01U Bi0G 103.1(9) . . ?
C04D O01V Ti0K 133.0(10) . . ?
C107 O01W Ti0K 136.3(17) . . ?
Bi0B O01X Bi0A 92.9(3) . 7 ?
C035 O01X Bi0A 135.8(9) . 7 ?
C035 O01X Bi0B 130.2(9) . . ?
Bi0H O01Y Bi09 111.7(4) . . ?
Bi0J O01Y Bi09 104.8(4) . . ?
Bi0J O01Y Bi0H 142.1(5) . . ?
C043 O01Z Ti0K 131.3(10) . . ?
C44 O020 Ti0M 133.3(12) . . ?
C05N O021 Ti0N 127.9(10) . . ?
C04D O022 Bi0E 100.5(9) . . ?
C04K O023 Bi0B 119.4(10) . . ?
C02I O024 Ti0O 139.5(12) . . ?
Bi0C O025 Bi09 106.8(4) . . ?
Bi0C O025 Bi0H 128.1(5) . . ?
Bi0H O025 Bi09 108.1(4) . . ?
C1 O026 Ti0K 131.6(9) . . ?
C03V O027 Ti0O 133.6(10) . . ?
Bi0I O028 Bi09 113.0(4) . . ?
Bi0I O028 Bi0J 124.9(5) . . ?
Bi0J O028 Bi09 108.4(4) . . ?
C04C O029 Ti0N 126.6(10) . . ?
C04O O02A Ti0O 127.4(13) . . ?
O02F C02B O05A 121.5(15) . . ?
O02F C02B C05G 118.3(15) . . ?
O05A C02B C05G 119.9(15) . . ?
C43 O02C Ti0M 151.7(15) . . ?
C04B O02D Bi0C 119.6(10) . . ?
C04S O02E Bi0H 104.9(11) . . ?
C02B O02F Ti0O 130.0(11) . . ?
Bi0F O02G Bi0H 89.8(3) . . ?
C02S O02G Bi0F 125.9(10) . . ?
C02S O02G Bi0H 141.0(11) . . ?
C42 O02H Ti0N 134.5(10) . . ?
O024 C02I C046 119.1(19) . . ?
O024 C02I O04J 120(2) . . ?
O04J C02I C046 120.7(18) . . ?
C02U C02L C035 120.0(15) . . ?
C044 C02L C02U 122.4(15) . . ?
C044 C02L C035 117.6(14) . . ?
C04Z O02M Ti0N 134.9(13) . . ?
C03A O02N Ti0R 131.8(12) . . ?
Bi0E O02O Bi0I 90.1(3) . . ?
C04C O02O Bi0E 123.8(9) . . ?
C04C O02O Bi0I 139.3(9) . . ?
C1BA O02P Ti0K 129.6(14) . . ?
C5AA O02Q Ti0P 134.0(13) . . ?
C58 O02R Ti0R 135.7(11) . . ?
O02G C02S C4 116.6(17) . . ?
O05W C02S O02G 117.6(14) . . ?
O05W C02S C4 124.6(15) . . ?
O00Z C02U C02L 125.6(14) . . ?
O00Z C02U C05C 116.3(14) . . ?
C02L C02U C05C 117.9(16) . . ?
C05H O02V Ti0Q 131.7(14) . . ?
C043 C02W C034 119.6(18) . . ?
C05H O02X Ti0R 134.1(12) . . ?
C03G C02Y C04L 119.8(19) . . ?
C04S O02Z Ti0P 134.7(12) . . ?
C04K O030 Ti0R 146.5(13) . 7 ?
C04W C031 C048 111.7(18) . . ?
C48 O032 Ti0P 132.1(13) . . ?
C05X O033 Ti0Q 146.8(10) . . ?
C039 C034 C02W 121.3(17) . . ?
O01A C035 C02L 124.3(13) . . ?
O01X C035 O01A 112.4(12) . . ?
O01X C035 C02L 123.3(15) . . ?
O01R C036 C03K 121.6(16) . . ?
O01R C036 C03T 117.8(16) . . ?
C03K C036 C03T 120.6(18) . . ?
C44 C037 C04L 121.0(19) . . ?
C050 O038 Ti0L 137.8(12) . . ?
C034 C039 C03F 120.1(19) . . ?
O02N C03A C056 120.4(19) . . ?
O37 C03A O02N 119.5(19) . . ?
O37 C03A C056 120(2) . . ?
O01E C03B C049 116.7(16) . . ?
O01O C03B O01E 119.0(14) . . ?
O01O C03B C049 124.2(17) . . ?
C03F C03C C1 116.7(15) . . ?
C043 C03C C03F 119.4(15) . . ?
C043 C03C C1 123.8(17) . . ?
O00W C03E O01P 121.3(14) . . ?
O00W C03E C048 119.3(15) . . ?
O01P C03E C048 119.3(15) . . ?
C039 C03F C03C 120.2(17) . . ?
C02Y C03G C042 122.2(18) . . ?
O01B C03H C39 117.5(16) . . ?
O01M C03H O01B 123.0(16) . . ?
O01M C03H C39 119.5(15) . . ?
C10 O03I Ti0Q 134.9(11) . . ?
O01T C03J C03O 117.3(16) . . ?
O01T C03J C04H 122.7(15) . . ?
C03O C03J C04H 119.9(17) . . ?
C036 C03K C03P 118.7(16) . . ?
C036 C03K C03V 123.5(17) . . ?
C03P C03K C03V 117.8(15) . . ?
O01L C03L C03M 118.2(18) . . ?
O01L C03L C049 124.1(16) . . ?
C049 C03L C03M 117.6(19) . . ?
C04E C03M C03L 122(2) . . ?
C75 O03N Ti0P 125.4(14) . . ?
C03J C03O C05L 117.4(18) . . ?
C03K C03P C03U 121.6(17) . . ?
C537 O03S Ti0P 135.1(11) . . ?
C04T C03T C036 119.3(18) . . ?
C04T C03U C03P 117.7(19) . . ?
O01H C03V O027 118.8(14) . . ?
O01H C03V C03K 122.9(16) . . ?
O027 C03V C03K 118.3(15) . . ?
C179 C03X C0AA 110(2) . . ?
C04E C041 C04X 120(2) . . ?
C03G C042 C053 119.5(16) . . ?
C44 C042 C03G 117.7(16) . . ?
C44 C042 C053 122.7(16) . . ?
O01Z C043 C02W 119.1(16) . . ?
O01Z C043 C03C 121.4(15) . . ?
C03C C043 C02W 119.3(19) . . ?
C02L C044 C058 122.4(17) . . ?
C04Q C045 C04G 115.2(17) . . ?
C04Z C046 C02I 123.7(15) . . ?
C04Z C046 C100 120.0 . . ?
C100 C046 C02I 116.2(16) . . ?
O02M C04Z C046 121.4(15) . . ?
O02M C04Z C7AA 118.5(15) . . ?
C7AA C04Z C046 120.0 . . ?
C87 C7AA C04Z 120.0 . . ?
C7AA C87 C117 120.0 . . ?
C100 C117 C87 120.0 . . ?
C117 C100 C046 120.0 . . ?
C04B C047 C05G 112.0(14) . . ?
C2 C047 C04B 114.0(14) . . ?
C2 C047 C05G 111.7(15) . . ?
C03E C048 C031 112.4(15) . . ?
C03E C048 C04G 110.5(13) . . ?
C04G C048 C031 110.8(15) . . ?
C03L C049 C03B 121.6(17) . . ?
C04X C049 C03B 117.7(17) . . ?
C04X C049 C03L 120.6(17) . . ?
C05B C04A C04I 121(2) . . ?
O01N C04B C047 120.6(14) . . ?
O02D C04B O01N 119.3(15) . . ?
O02D C04B C047 120.0(15) . . ?
O029 C04C O02O 118.9(14) . . ?
O029 C04C C061 123.7(14) . . ?
O02O C04C C061 117.0(13) . . ?
O01V C04D C04H 122.6(14) . . ?
O022 C04D O01V 120.7(14) . . ?
O022 C04D C04H 116.6(14) . . ?
C03M C04E C041 119.0(17) . . ?
C05E C04F C04P 117(3) . . ?
C048 C04G C045 111.0(14) . . ?
C04K C04G C045 113.1(17) . . ?
C04K C04G C048 110.1(15) . . ?
C03J C04H C04D 118.9(15) . . ?
C052 C04H C03J 118.4(16) . . ?
C052 C04H C04D 122.5(15) . . ?
O01Q C04I C04A 121.8(17) . . ?
C05R C04I O01Q 121.1(16) . . ?
C05R C04I C04A 117.0(19) . . ?
C02I O04J Ti0N 132.5(13) . . ?
O023 C04K O030 124.0(18) . . ?
O023 C04K C04G 119.8(17) . . ?
O030 C04K C04G 116.3(16) . . ?
C02Y C04L C037 118.6(18) . . ?
O02A C04O C05I 116(2) . . ?
O02A C04O C40 123.0(16) . . ?
C40 C04O C05I 120.3(19) . . ?
C04F C04P C43 121(3) . . ?
C04W C04Q C045 121.2(17) . . ?
C063 O04R Ti0P 132.4(16) . . ?
O02E C04S O02Z 124.0(16) . . ?
O02E C04S C05T 119.4(18) . . ?
O02Z C04S C05T 116.5(18) . . ?
C03T C04T C03U 121.9(18) . . ?
C75 O04U Ti0Q 136.5(18) . . ?
C04Q C04W C031 125.4(18) . . ?
C049 C04X C041 120(2) . . ?
O018 C050 O038 116.6(15) . . ?
O018 C050 C40 123.0(17) . . ?
O038 C050 C40 120.3(15) . . ?
C05F C051 C99 120.0 . . ?
C051 C05F C94 120.0 . . ?
C169 C94 C05F 120.0 . . ?
C94 C169 C30 120.0 . . ?
C169 C30 C99 120.0 . . ?
C30 C99 C051 120.0 . . ?
O3AA C99 C051 122(2) . . ?
O3AA C99 C30 118(2) . . ?
C057 C052 C04H 122.6(18) . . ?
O01K C053 C042 119.7(15) . . ?
O01U C053 O01K 117.7(15) . . ?
O01U C053 C042 122.6(15) . . ?
C05I C054 C05U 119(2) . . ?
C062 C055 C05S 120(3) . . ?
C052 C057 C05L 117.8(19) . . ?
C044 C058 C45 114.9(19) . . ?
C02B O05A Bi08 111.0(10) . . ?
C069 C05B C04A 121(2) . . ?
C45 C05C C02U 119.3(17) . . ?
C05V C05D C48 121(3) . . ?
C84 C05E C04F 120(3) . . ?
C02B C05G C047 110.9(14) . . ?
C02B C05G C05J 112.5(16) . . ?
C047 C05G C05J 110.1(15) . . ?
O02V C05H C54 120.1(19) . . ?
O02X C05H O02V 118.4(17) . . ?
O02X C05H C54 121.4(18) . . ?
C054 C05I C04O 119(2) . . ?
C060 C05J C05G 113.1(16) . . ?
C51 C05K C05S 123(3) . . ?
C057 C05L C03O 123.8(18) . . ?
N02J C05O C05M 177(3) . . ?
N059 C05Q C336 170(4) . . ?
C04I C05R C69 121(2) . . ?
O01F C05S C055 122(2) . . ?
O01F C05S C05K 122(2) . . ?
C055 C05S C05K 116(2) . . ?
C48 C05T C04S 122.2(18) . . ?
C65 C05T C04S 114.0(19) . . ?
C65 C05T C48 123.6(19) . . ?
C47 C05U C054 120(2) . . ?
C05D C05V C79 123(3) . . ?
C02S O05W Ti0Q 127.4(10) . . ?
O02K C05X O033 120.3(18) . . ?
O02K C05X C0AA 120.8(19) . . ?
O033 C05X C0AA 118.8(17) . . ?
C51 C05Z C062 122(3) . . ?
C88 C060 C05J 122(2) . . ?
C05N C061 C04C 118.9(10) . . ?
C05N C061 C72 120.0 . . ?
C72 C061 C04C 120.8(10) . . ?
O021 C05N C061 123.1(10) . . ?
O021 C05N C93 116.9(10) . . ?
C93 C05N C061 120.0 . . ?
C25 C93 C05N 120.0 . . ?
C93 C25 C103 120.0 . . ?
C72 C103 C25 120.0 . . ?
C103 C72 C061 120.0 . . ?
C05Z C062 C055 121(3) . . ?
O04R C063 C4AA 122.7(15) . . ?
O04R C063 C101 117.2(15) . . ?
C4AA C063 C101 120.0 . . ?
C063 C4AA C9AA 120.0 . . ?
C063 C4AA C75 121.4(16) . . ?
C9AA C4AA C75 118.4(16) . . ?
C73 C9AA C4AA 120.0 . . ?
C9AA C73 C66 120.0 . . ?
C73 C66 C101 120.0 . . ?
C66 C101 C063 120.0 . . ?
C5AA O064 Bi0I 153.7(16) . . ?
C184 C065 C2AA 110(2) . . ?
C50 O066 Ti0R 130.2(14) . . ?
C9 O068 Bi0I 101.7(10) . . ?
C05B C069 C69 121(2) . . ?
C03Q C39 C03H 118.2(11) . . ?
C03Q C39 C42 120.0 . . ?
C42 C39 C03H 121.8(11) . . ?
C02T C03Q C39 120.0 . . ?
C03Q C02T C55 120.0 . . ?
C03R C55 C02T 120.0 . . ?
C55 C03R C42 120.0 . . ?
O02H C42 C39 123.3(10) . . ?
O02H C42 C03R 116.6(10) . . ?
C03R C42 C39 120.0 . . ?
C04O C40 C050 119.9(17) . . ?
C47 C40 C04O 120.5(19) . . ?
C47 C40 C050 120(2) . . ?
O02C C43 C04P 117(2) . . ?
C61 C43 O02C 123(2) . . ?
C61 C43 C04P 120(2) . . ?
C037 C44 O020 118.2(17) . . ?
C037 C44 C042 120.6(18) . . ?
C042 C44 O020 120.6(15) . . ?
C05C C45 C058 122.9(17) . . ?
C05U C47 C40 121(3) . . ?
O032 C48 C05D 122(2) . . ?
O032 C48 C05T 121.2(17) . . ?
C05D C48 C05T 116(2) . . ?
C05K C51 C05Z 117(3) . . ?
O02R C58 C67 116.0(12) . . ?
O02R C58 C54 124.0(12) . . ?
C67 C58 C54 120.0 . . ?
C196 C67 C58 120.0 . . ?
C90 C196 C67 120.0 . . ?
C70 C90 C196 120.0 . . ?
C90 C70 C54 120.0 . . ?
C58 C54 C05H 121.0(14) . . ?
C70 C54 C05H 118.9(13) . . ?
C70 C54 C58 120.0 . . ?
C43 C61 C84 119(3) . . ?
C79 C65 C05T 116(2) . . ?
C069 C69 C05R 118(3) . . ?
O03N C75 O04U 121(2) . . ?
O03N C75 C4AA 119(2) . . ?
O04U C75 C4AA 120(2) . . ?
C05V C79 C65 119(3) . . ?
C03A O37 Bi0B 103.1(13) . 7 ?
C99 O3AA Ti0R 163(2) . . ?
C05X C0AA C03X 112.2(18) . . ?
C05X C0AA C2AA 117.6(16) . . ?
C2AA C0AA C03X 108.9(18) . . ?
C065 C2AA C0AA 112.5(19) . . ?
C065 C2AA C9 112.1(18) . . ?
C0AA C2AA C9 111.2(15) . . ?
C61 C84 C05E 123(3) . . ?
O02Q C5AA C345 119.6(18) . . ?
O064 C5AA O02Q 120(2) . . ?
O064 C5AA C345 120(2) . . ?
C64 C056 C03A 119.6(15) . . ?
C64 C056 C50 120.0 . . ?
C50 C056 C03A 120.4(15) . . ?
C056 C64 C86 120.0 . . ?
C64 C86 C334 120.0 . . ?
C6AA C334 C86 120.0 . . ?
C50 C6AA C334 120.0 . . ?
O066 C50 C056 123.5(14) . . ?
O066 C50 C6AA 116.4(13) . . ?
C6AA C50 C056 120.0 . . ?
C10 C4 C02S 119.6(13) . . ?
C10 C4 C16 120.0 . . ?
C16 C4 C02S 120.3(13) . . ?
O03I C10 C4 122.6(12) . . ?
O03I C10 C8AA 117.3(12) . . ?
C8AA C10 C4 120.0 . . ?
C10 C8AA C41 120.0 . . ?
C0BA C41 C8AA 120.0 . . ?
C41 C0BA C16 120.0 . . ?
C0BA C16 C4 120.0 . . ?
O012 C1 O026 120.9(14) . . ?
O012 C1 C03C 121.0(15) . . ?
O026 C1 C03C 118.0(14) . . ?
O03Z C9 O068 125.1(16) . . ?
O03Z C9 C2AA 116.6(17) . . ?
O068 C9 C2AA 118.2(16) . . ?
C047 C2 C88 110.3(16) . . ?
C060 C88 C2 126(2) . . ?
C1BA C77 C96 120.0 . . ?
C1BA C77 C107 127.7(17) . . ?
C96 C77 C107 112.2(17) . . ?
O02P C1BA C77 123.2(18) . . ?
O02P C1BA C105 114.4(17) . . ?
C77 C1BA C105 120.0 . . ?
C244 C105 C1BA 120.0 . . ?
C105 C244 C253 120.0 . . ?
C244 C253 C96 120.0 . . ?
C253 C96 C77 120.0 . . ?
C369 C108 C345 120.0 . . ?
C108 C369 C03Y 120.0 . . ?
C62 C03Y C369 120.0 . . ?
C03Y C62 C537 120.0 . . ?
O03S C537 C62 116.5(14) . . ?
O03S C537 C345 123.5(14) . . ?
C345 C537 C62 120.0 . . ?
C108 C345 C5AA 118.4(14) . . ?
C537 C345 C5AA 121.6(14) . . ?
C537 C345 C108 120.0 . . ?
C184 C179 C03X 123(2) . . ?
C179 C184 C065 128(3) . . ?
C107 O54 Bi0A 137.9(17) . . ?
O01W C107 C77 103.2(15) . . ?
O01W C107 O54 92.3(15) . . ?
O54 C107 C77 164(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 Bi0F 3.6059(7) 7 ?
Bi01 O00S 2.301(9) . ?
Bi01 O00T 2.256(9) . ?
Bi01 O00X 2.460(9) . ?
Bi01 O010 2.468(9) 7 ?
Bi01 O01C 2.579(9) 7 ?
Bi01 O01G 2.473(9) . ?
Bi02 Bi0I 3.6630(8) 7 ?
Bi02 O00S 2.357(9) 7 ?
Bi02 O00T 2.511(9) 7 ?
Bi02 O00X 2.289(9) . ?
Bi02 O015 2.706(11) 7 ?
Bi02 O01C 2.346(9) 7 ?
Bi02 O01S 2.409(10) 7 ?
Bi03 Bi06 3.6177(8) . ?
Bi03 Bi0C 3.6240(7) . ?
Bi03 O00S 2.670(8) 7 ?
Bi03 O00T 2.493(9) . ?
Bi03 O00V 2.303(9) . ?
Bi03 O00X 2.676(9) . ?
Bi03 O00Y 2.632(9) 7 ?
Bi03 O013 2.329(9) . ?
Bi03 O019 2.558(10) 7 ?
Bi03 O01C 2.403(9) . ?
Bi04 Bi0B 3.5729(8) . ?
Bi04 Bi0D 3.5265(8) . ?
Bi04 O00X 2.107(9) . ?
Bi04 O00Y 2.301(10) 7 ?
Bi04 O011 2.396(10) . ?
Bi04 O01D 2.215(10) . ?
Bi04 O01S 2.680(10) 7 ?
Bi05 Bi06 3.6292(7) . ?
Bi05 Bi08 3.5245(8) . ?
Bi05 Bi0G 3.5616(8) . ?
Bi05 O00T 2.183(8) . ?
Bi05 O013 2.741(9) . ?
Bi05 O014 2.226(10) . ?
Bi05 O016 2.245(10) . ?
Bi05 O01H 2.647(11) . ?
Bi05 O01J 2.389(10) . ?
Bi06 O00V 2.302(9) . ?
Bi06 O00W 2.706(11) . ?
Bi06 O013 2.179(10) . ?
Bi06 O016 2.146(9) . ?
Bi06 O01P 2.424(10) . ?
Bi07 Bi0A 3.5324(8) . ?
Bi07 Bi0E 3.6257(8) . ?
Bi07 O00S 2.157(8) . ?
Bi07 O00U 2.253(10) . ?
Bi07 O010 2.628(9) 7 ?
Bi07 O017 2.407(10) . ?
Bi07 O019 2.345(10) . ?
Bi08 O014 2.179(10) . ?
Bi08 O015 2.126(9) . ?
Bi08 O016 2.113(10) . ?
Bi08 O05A 2.559(10) . ?
Bi09 Bi0C 3.6996(8) . ?
Bi09 Bi0I 3.6721(8) . ?
Bi09 Bi0J 3.5736(8) . ?
Bi09 O015 2.444(10) . ?
Bi09 O01C 2.130(9) . ?
Bi09 O01Y 2.398(10) . ?
Bi09 O025 2.508(10) . ?
Bi09 O028 2.270(10) . ?
Bi0A O00U 2.131(9) . ?
Bi0A O00Y 2.140(9) . ?
Bi0A O019 2.197(11) . ?
Bi0A O01X 2.624(11) 7 ?
Bi0A O54 1.675(15) . ?
Bi0B O00W 2.660(10) . ?
Bi0B O00Y 2.241(10) 7 ?
Bi0B O013 2.177(10) . ?
Bi0B O01D 2.176(9) . ?
Bi0B O01X 2.548(11) . ?
Bi0B O023 2.603(11) . ?
Bi0B O37 2.629(13) 7 ?
Bi0C O00V 2.132(9) . ?
Bi0C O019 2.237(10) 7 ?
Bi0C O025 2.090(10) . ?
Bi0C O02D 2.557(11) . ?
Bi0D O011 2.155(9) . ?
Bi0D O01D 2.068(10) . ?
Bi0D O01G 2.163(10) . ?
Bi0E O00U 2.154(10) . ?
Bi0E O017 2.150(10) . ?
Bi0E O01S 2.171(10) . ?
Bi0E O022 2.645(11) . ?
Bi0E O02O 2.592(10) . ?
Bi0F O010 2.205(9) . ?
Bi0F O01E 2.728(11) 7 ?
Bi0F O01G 2.110(10) 7 ?
Bi0F O01J 2.126(11) 7 ?
Bi0F O01O 2.574(11) 7 ?
Bi0F O02G 2.632(11) . ?
Bi0G O014 2.180(9) . ?
Bi0G O017 2.126(9) . ?
Bi0G O01J 2.080(11) . ?
Bi0G O01U 2.584(10) . ?
Bi0H O010 2.185(10) . ?
Bi0H O01Y 2.113(10) . ?
Bi0H O025 2.099(10) . ?
Bi0H O02E 2.600(11) . ?
Bi0H O02G 2.715(11) . ?
Bi0I O015 2.227(9) . ?
Bi0I O01S 2.187(9) . ?
Bi0I O028 2.132(10) . ?
Bi0I O02O 2.736(10) . ?
Bi0I O064 2.643(13) . ?
Bi0I O068 2.491(11) . ?
Bi0J O011 2.094(10) 7 ?
Bi0J O01Y 2.108(10) . ?
Bi0J O028 2.135(10) . ?
Ti0K O01T 1.855(13) . ?
Ti0K O01V 2.043(12) . ?
Ti0K O01W 1.974(13) . ?
Ti0K O01Z 1.864(12) . ?
Ti0K O026 2.055(12) . ?
Ti0K O02P 1.857(14) . ?
Ti0L O00Z 1.848(12) . ?
Ti0L O01A 2.085(11) . ?
Ti0L O01F 1.836(12) . ?
Ti0L O01N 1.994(11) . ?
Ti0L O01Q 1.848(12) . ?
Ti0L O038 2.111(12) . ?
Ti0M O01E 2.072(13) . ?
Ti0M O01K 2.039(12) . ?
Ti0M O01L 1.860(13) . ?
Ti0M O01M 1.995(12) . ?
Ti0M O020 1.878(13) . ?
Ti0M O02C 1.791(14) . ?
Ti0N O01B 2.042(12) . ?
Ti0N O021 1.848(12) . ?
Ti0N O029 2.032(11) . ?
Ti0N O02H 1.864(12) . ?
Ti0N O02M 1.866(14) . ?
Ti0N O04J 2.020(13) . ?
Ti0O O018 2.048(12) . ?
Ti0O O01R 1.838(13) . ?
Ti0O O024 1.949(13) . ?
Ti0O O027 1.982(11) . ?
Ti0O O02A 1.856(12) . ?
Ti0O O02F 2.002(12) . ?
Ti0P O02Q 2.007(13) . ?
Ti0P O02Z 1.982(16) . ?
Ti0P O032 1.856(13) . ?
Ti0P O03N 2.074(14) . ?
Ti0P O03S 1.821(17) . ?
Ti0P O04R 1.851(16) . ?
Ti0Q O02V 1.983(14) . ?
Ti0Q O033 2.014(14) . ?
Ti0Q O03I 1.850(17) . ?
Ti0Q O04U 1.956(15) . ?
Ti0Q O05W 2.077(13) . ?
Ti0R O02N 2.025(14) . ?
Ti0R O02R 1.882(17) . ?
Ti0R O02X 2.058(15) . ?
Ti0R O030 1.988(17) 7 ?
Ti0R O066 1.85(2) . ?
Ti0R O3AA 1.793(18) . ?
O00W C03E 1.255(19) . ?
O00Z C02U 1.34(2) . ?
O012 C1 1.243(18) . ?
O018 C050 1.274(19) . ?
O01A C035 1.345(18) . ?
O01B C03H 1.27(2) . ?
O01E C03B 1.30(2) . ?
O01F C05S 1.36(2) . ?
O01H C03V 1.270(19) . ?
O01K C053 1.291(19) . ?
O01L C03L 1.35(2) . ?
O01M C03H 1.23(2) . ?
O01N C04B 1.280(19) . ?
O01O C03B 1.22(2) . ?
O01P C03E 1.259(19) . ?
O01Q C04I 1.35(2) . ?
O01R C036 1.31(2) . ?
O01T C03J 1.37(2) . ?
O01U C053 1.266(19) . ?
O01V C04D 1.277(18) . ?
O01W C107 1.345(18) . ?
O01X C035 1.303(17) . ?
O01Z C043 1.35(2) . ?
O020 C44 1.39(2) . ?
O021 C05N 1.321(15) . ?
O022 C04D 1.250(18) . ?
O023 C04K 1.263(19) . ?
O024 C02I 1.26(2) . ?
O026 C1 1.291(19) . ?
O027 C03V 1.32(2) . ?
O029 C04C 1.262(18) . ?
O02A C04O 1.36(2) . ?
C02B O02F 1.27(2) . ?
C02B O05A 1.275(19) . ?
C02B C05G 1.51(2) . ?
O02C C43 1.38(2) . ?
O02D C04B 1.242(18) . ?
O02E C04S 1.22(2) . ?
O02G C02S 1.30(2) . ?
O02H C42 1.337(15) . ?
C02I C046 1.42(3) . ?
C02I O04J 1.28(2) . ?
N02J C05O 1.12(2) . ?
O02K C05X 1.25(2) . ?
C02L C02U 1.37(2) . ?
C02L C035 1.416(19) . ?
C02L C044 1.36(2) . ?
O02M C04Z 1.335(19) . ?
O02N C03A 1.27(3) . ?
O02O C04C 1.323(18) . ?
O02P C1BA 1.324(15) . ?
O02Q C5AA 1.31(2) . ?
O02R C58 1.33(2) . ?
C02S O05W 1.27(2) . ?
C02S C4 1.480(18) . ?
C02U C05C 1.44(2) . ?
O02V C05H 1.29(2) . ?
C02W C034 1.41(3) . ?
C02W C043 1.40(2) . ?
O02X C05H 1.26(2) . ?
C02Y C03G 1.37(3) . ?
C02Y C04L 1.38(3) . ?
O02Z C04S 1.29(2) . ?
O030 C04K 1.27(2) . ?
C031 C048 1.54(3) . ?
C031 C04W 1.45(3) . ?
O032 C48 1.33(2) . ?
O033 C05X 1.30(2) . ?
C034 C039 1.34(3) . ?
C036 C03K 1.39(2) . ?
C036 C03T 1.41(2) . ?
C037 C04L 1.42(3) . ?
C037 C44 1.36(2) . ?
O038 C050 1.27(2) . ?
C039 C03F 1.40(2) . ?
C03A O37 1.25(2) . ?
C03A C056 1.46(2) . ?
C03B C049 1.49(2) . ?
C03C C03F 1.41(3) . ?
C03C C043 1.39(2) . ?
C03C C1 1.49(2) . ?
C03E C048 1.53(2) . ?
C03G C042 1.40(2) . ?
C03H C39 1.504(19) . ?
O03I C10 1.34(2) . ?
C03J C03O 1.38(3) . ?
C03J C04H 1.44(2) . ?
C03K C03P 1.40(2) . ?
C03K C03V 1.46(2) . ?
C03L C03M 1.40(2) . ?
C03L C049 1.40(3) . ?
C03M C04E 1.38(3) . ?
O03N C75 1.24(2) . ?
C03O C05L 1.39(3) . ?
C03P C03U 1.42(2) . ?
O03S C537 1.37(2) . ?
C03T C04T 1.39(3) . ?
C03U C04T 1.39(3) . ?
C03X C0AA 1.58(3) . ?
C03X C179 1.49(3) . ?
O03Z C9 1.23(2) . ?
C041 C04E 1.39(3) . ?
C041 C04X 1.40(2) . ?
C042 C053 1.47(2) . ?
C042 C44 1.39(3) . ?
C044 C058 1.40(3) . ?
C045 C04G 1.54(2) . ?
C045 C04Q 1.51(3) . ?
C046 C04Z 1.3900 . ?
C046 C100 1.3900 . ?
C04Z C7AA 1.3900 . ?
C7AA C87 1.3900 . ?
C87 C117 1.3900 . ?
C117 C100 1.3900 . ?
C047 C04B 1.51(2) . ?
C047 C05G 1.54(2) . ?
C047 C2 1.50(2) . ?
C048 C04G 1.54(2) . ?
C049 C04X 1.39(3) . ?
C04A C04I 1.38(3) . ?
C04A C05B 1.37(3) . ?
C04C C061 1.465(18) . ?
C04D C04H 1.47(2) . ?
C04F C04P 1.39(3) . ?
C04F C05E 1.35(4) . ?
C04G C04K 1.49(3) . ?
C04H C052 1.37(2) . ?
C04I C05R 1.33(3) . ?
C04O C05I 1.40(3) . ?
C04O C40 1.41(3) . ?
C04P C43 1.39(3) . ?
C04Q C04W 1.34(3) . ?
O04R C063 1.31(2) . ?
C04S C05T 1.56(2) . ?
O04U C75 1.27(3) . ?
C050 C40 1.46(2) . ?
C051 C05F 1.3900 . ?
C051 C99 1.3900 . ?
C05F C94 1.3900 . ?
C94 C169 1.3900 . ?
C169 C30 1.3900 . ?
C30 C99 1.3900 . ?
C99 O3AA 1.27(2) . ?
C052 C057 1.36(3) . ?
C054 C05I 1.40(3) . ?
C054 C05U 1.46(4) . ?
C055 C05S 1.39(3) . ?
C055 C062 1.37(3) . ?
C057 C05L 1.36(3) . ?
C058 C45 1.45(3) . ?
N059 C05Q 1.05(2) . ?
C05B C069 1.28(4) . ?
C05C C45 1.35(3) . ?
C05D C05V 1.35(4) . ?
C05D C48 1.39(3) . ?
C05E C84 1.36(4) . ?
C05G C05J 1.55(3) . ?
C05H C54 1.45(2) . ?
C05J C060 1.50(3) . ?
C05K C05S 1.46(3) . ?
C05K C51 1.35(3) . ?
C05M C05O 1.50(3) . ?
C05Q C336 1.54(4) . ?
C05R C69 1.41(3) . ?
C05T C48 1.42(3) . ?
C05T C65 1.42(3) . ?
C05U C47 1.33(3) . ?
C05V C79 1.39(4) . ?
C05X C0AA 1.48(3) . ?
C05Z C062 1.37(4) . ?
C05Z C51 1.37(4) . ?
C060 C88 1.29(3) . ?
C061 C05N 1.3900 . ?
C061 C72 1.3900 . ?
C05N C93 1.3900 . ?
C93 C25 1.3900 . ?
C25 C103 1.3900 . ?
C103 C72 1.3900 . ?
C063 C4AA 1.3900 . ?
C063 C101 1.3900 . ?
C4AA C9AA 1.3900 . ?
C4AA C75 1.50(3) . ?
C9AA C73 1.3900 . ?
C73 C66 1.3900 . ?
C66 C101 1.3900 . ?
O064 C5AA 1.23(3) . ?
C065 C2AA 1.47(3) . ?
C065 C184 1.40(3) . ?
O066 C50 1.35(2) . ?
O068 C9 1.29(2) . ?
C069 C69 1.37(4) . ?
C39 C03Q 1.3900 . ?
C39 C42 1.3900 . ?
C03Q C02T 1.3900 . ?
C02T C55 1.3900 . ?
C55 C03R 1.3900 . ?
C03R C42 1.3900 . ?
C40 C47 1.37(3) . ?
C43 C61 1.32(3) . ?
C58 C67 1.3900 . ?
C58 C54 1.3900 . ?
C67 C196 1.3900 . ?
C196 C90 1.3900 . ?
C90 C70 1.3900 . ?
C70 C54 1.3900 . ?
C61 C84 1.32(3) . ?
C65 C79 1.40(3) . ?
C0AA C2AA 1.52(3) . ?
C2AA C9 1.57(2) . ?
C5AA C345 1.46(3) . ?
C056 C64 1.3900 . ?
C056 C50 1.3900 . ?
C64 C86 1.3900 . ?
C86 C334 1.3900 . ?
C334 C6AA 1.3900 . ?
C6AA C50 1.3900 . ?
C4 C10 1.3900 . ?
C4 C16 1.3900 . ?
C10 C8AA 1.3900 . ?
C8AA C41 1.3900 . ?
C41 C0BA 1.3900 . ?
C0BA C16 1.3900 . ?
C2 C88 1.52(3) . ?
C77 C1BA 1.3900 . ?
C77 C96 1.3900 . ?
C77 C107 1.544(16) . ?
C1BA C105 1.3900 . ?
C105 C244 1.3900 . ?
C244 C253 1.3900 . ?
C253 C96 1.3900 . ?
C108 C369 1.3900 . ?
C108 C345 1.3900 . ?
C369 C03Y 1.3900 . ?
C03Y C62 1.3900 . ?
C62 C537 1.3900 . ?
C537 C345 1.3900 . ?
C179 C184 1.30(4) . ?
O54 C107 1.472(13) . ?
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 -0.170 -0.278 0.000 10598.4 7642.7 ?
2 -0.507 -0.283 0.500 10598.4 7642.7 ?
3 0.146 0.623 0.266 9.6 0.0 ?
4 0.146 0.877 0.766 9.6 5.1 ?
5 0.354 0.623 0.734 9.6 0.0 ?
6 0.354 0.877 0.234 9.6 4.8 ?
7 0.646 0.123 0.766 9.6 0.0 ?
8 0.646 0.377 0.266 9.6 5.1 ?
9 0.854 0.123 0.234 9.6 0.0 ?
10 0.854 0.377 0.734 9.6 4.8 ?
