#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:20:33 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573747.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_1573747
loop_
_publ_author_name
'Meng, Ru-Xin'
'Zhao, Lan-Cheng'
'Luo, Li-Pan'
'Tian, Yi-Qi'
'Shao, Yong-Liang'
'Tang, Qing'
'Wang, Likai'
'Yan, Jun'
'Liu, Chao'
_publ_section_title
;
 Atomic-level engineering of single Ag1+ site distribution on
 titanium--oxo cluster surfaces to boost CO2 electroreduction
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              6845
_journal_page_last               6852
_journal_paper_doi               10.1039/D4SC07186G
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C200 H221.83 Na O36 S20 Ti8'
_chemical_formula_sum            'C200 H221.72 Na O36 S20 Ti8'
_chemical_formula_weight         4248.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-19 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.7590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.1669(3)
_cell_length_b                   21.7916(2)
_cell_length_c                   35.9210(6)
_cell_measurement_reflns_used    29685
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.1710
_cell_measurement_theta_min      2.4460
_cell_volume                     25950.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -42.00   0.50    8.00    --  -45.27 -30.00 -14.00  160
  2  ω     66.00  96.00   0.50    8.00    --   45.27  30.00 146.00   60
  3  ω    -21.00   5.00   0.50    8.00    --   45.27 -30.00 -14.00   52
  4  ω     37.00  64.00   0.50    8.00    --   45.27  30.00 146.00   54
  5  ω   -176.00 -81.00   0.50   20.00    -- -100.00 -30.00 -14.00  190
  6  ω     90.00 116.00   0.50   20.00    --  109.64  30.00 146.00   52
  7  ω    -94.00 -23.00   0.50    8.00    --  -45.27 125.00-120.00  142
  8  ω    -38.00  27.00   0.50    8.00    --  -45.27  30.00 146.00  130
  9  ω    -27.00  23.00   0.50    8.00    --   45.27 -19.00-180.00  100
 10  ω    -12.00  24.00   0.50    8.00    --   45.27 -19.00-120.00   72
 11  ω    -53.00 -26.00   0.50   20.00    -- -100.00  45.00 -90.00   54
 12  ω    -54.00 -29.00   0.50   20.00    -- -100.00  45.00 -30.00   50
 13  ω    -52.00 -25.00   0.50   20.00    -- -100.00  45.00-120.00   54
 14  ω    -53.00 -27.00   0.50   20.00    -- -100.00  45.00 150.00   52
 15  ω    -54.00 -26.00   0.50   20.00    -- -100.00  45.00-150.00   56
 16  ω    -74.00 -34.00   0.50   20.00    -- -100.00  61.00 120.00   80
 17  ω    -51.00 -26.00   0.50   20.00    -- -100.00  45.00  30.00   50
 18  ω    -53.00 -27.00   0.50   20.00    -- -100.00  45.00 -60.00   52
 19  ω    -67.00 -28.00   0.50   20.00    -- -100.00  61.00 -30.00   78
 20  ω    -53.00 -27.00   0.50   20.00    -- -100.00  45.00  90.00   52
 21  ω    -51.00 -26.00   0.50   20.00    -- -100.00  45.00-180.00   50
 22  ω    -65.00 -32.00   0.50   20.00    -- -100.00  61.00-150.00   66
 23  ω    -57.00 -30.00   0.50   20.00    -- -100.00  61.00  60.00   54
 24  ω     39.00  67.00   0.50   20.00    --  109.64 -61.00-120.00   56
 25  ω     76.00 102.00   0.50   20.00    --  109.64 -77.00-120.00   52
 26  ω     43.00  69.00   0.50   20.00    --  109.64 -77.00-120.00   52
 27  ω     44.00 103.00   0.50   20.00    --  109.64 -77.00  60.00  118
 28  ω     40.00  67.00   0.50   20.00    --  109.64 -61.00-180.00   54
 29  ω     41.00  66.00   0.50   20.00    --  109.64 -61.00 -90.00   50
 30  ω     43.00  68.00   0.50   20.00    --  109.64 -61.00  90.00   50
 31  ω     40.00 102.00   0.50   20.00    --  109.64-125.00 -90.00  124
 32  ω     41.00  68.00   0.50   20.00    --  109.64 -61.00  60.00   54
 33  ω     72.00 105.00   0.50   20.00    --  109.64-125.00-120.00   66
 34  ω     39.00 103.00   0.50   20.00    --  109.64 -77.00   0.00  128
 35  ω     42.00  69.00   0.50   20.00    --  109.64-125.00-120.00   54
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0109058000
_diffrn_orient_matrix_UB_12      0.0112681000
_diffrn_orient_matrix_UB_13      -0.0414213000
_diffrn_orient_matrix_UB_21      0.0426944000
_diffrn_orient_matrix_UB_22      0.0254656000
_diffrn_orient_matrix_UB_23      -0.0058845000
_diffrn_orient_matrix_UB_31      0.0147868000
_diffrn_orient_matrix_UB_32      -0.0649775000
_diffrn_orient_matrix_UB_33      -0.0094918000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            198731
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.589
_diffrn_reflns_theta_min         2.372
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    3.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       block
_exptl_crystal_F_000             8867
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2764
_refine_ls_number_reflns         51889
_refine_ls_number_restraints     958
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1862P)²+7.3358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2910
_refine_ls_wR_factor_ref         0.3272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27120
_reflns_number_total             51889
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07186g2.cif
_cod_data_source_block           Ti8L5
_cod_depositor_comments
'Adding full bibliography for 1573744--1573747.cif.'
_cod_database_code               1573747
_shelx_shelxl_version_number     2018/3
_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   0.383
_shelx_estimated_absorpt_t_min   0.242
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C27-C26
 1.5 with sigma of 0.01
 C71-C67
 2.2 with sigma of 0.01
 C90-C88
 2.2 with sigma of 0.01
 C69-C67
 2.2 with sigma of 0.01
 C84-C82
 2.4 with sigma of 0.01
 C72-C66
 1.5 with sigma of 0.01
 C72-C67
 1.5 with sigma of 0.01
 C27-C13
 1.5 with sigma of 0.01
 C46-C56
 2.2 with sigma of 0.01
 C20-C76
 2.2 with sigma of 0.01
 C32-C29
 2.2 with sigma of 0.01
 C24-C87
 2.2 with sigma of 0.01
 C61-C18
 2.2 with sigma of 0.01
 C12-C24 \\sim C12-C61
 with sigma of 0.02
 C12-C87 \\sim C12-C64
 with sigma of 0.02
 C12-C62 \\sim C12-C18
 with sigma of 0.02
 C27-C22 \\sim C27-C21
 with sigma of 0.02
 C27-C13 \\sim C27-C26
 with sigma of 0.02
 C27-C23 \\sim C27-C25
 with sigma of 0.02
 C33-C10 \\sim C33-C29
 with sigma of 0.02
 C33-C28 \\sim C33-C30
 with sigma of 0.02
 C33-C31 \\sim C33-C32
 with sigma of 0.02
 C40-C38 \\sim C40-C39
 with sigma of 0.02
 C40-C37 \\sim C40-C34
 with sigma of 0.02
 C40-C35 \\sim C40-C36
 with sigma of 0.02
 C42-C48 \\sim C46-C48
 with sigma of 0.02
 C48-C43 \\sim C48-C56
 with sigma of 0.02
 C48-C41 \\sim C48-C47
 with sigma of 0.02
 C8-C17 \\sim C8-C15
 with sigma of 0.02
 C8-C14 \\sim C8-C76
 with sigma of 0.02
 C8-C19 \\sim C8-C20
 with sigma of 0.02
 C53-C50 \\sim C53-C54
 with sigma of 0.02
 C53-C51 \\sim C53-C52
 with sigma of 0.02
 C53-C11 \\sim C53-C49
 with sigma of 0.02
 C9-C60 \\sim C9-C63
 with sigma of 0.02
 C9-C55 \\sim C9-C57
 with sigma of 0.02
 C9-C58 \\sim C9-C59
 with sigma of 0.02
 C72-C70 \\sim C72-C71
 with sigma of 0.02
 C72-C68 \\sim C72-C69
 with sigma of 0.02
 C72-C66 \\sim C72-C67
 with sigma of 0.02
 C81-C79 \\sim C81-C80
 with sigma of 0.02
 C81-C74 \\sim C81-C78
 with sigma of 0.02
 C81-C75 \\sim C81-C73
 with sigma of 0.02
 C85-C16 \\sim C84-C16
 with sigma of 0.02
 C83-C16 \\sim C82-C16
 with sigma of 0.02
 C16-C45 \\sim C16-C44
 with sigma of 0.02
 C91-H91A \\sim C77-H91A
 with sigma of 0.02
 C91-H91B \\sim C77-H91B
 with sigma of 0.02
 C91-H91C \\sim C77-H91C
 with sigma of 0.02
 C91-C92 \\sim C77-C92
 with sigma of 0.02
 C92-C86 \\sim C92-C88
 with sigma of 0.02
 C92-C89 \\sim C92-C90
 with sigma of 0.02
 C86-H86A \\sim C88-H86A
 with sigma of 0.02
 C86-H86B \\sim C88-H86B
 with sigma of 0.02
 C86-H86C \\sim C88-H86C
 with sigma of 0.02
 C89-H89A \\sim C90-H89A
 with sigma of 0.02
 C89-H89B \\sim C90-H89B
 with sigma of 0.02
 C89-H89C \\sim C90-H89C
 with sigma of 0.02
 C7-C1 \\sim C7-C2
 with sigma of 0.02
 C7-C5 \\sim C7-C6
 with sigma of 0.02
 C7-C3 \\sim C7-C4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C77 \\sim C86 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C85 \\sim C44 \\sim C45 \\sim C82 \\sim C83 \\sim C84 \\sim C16: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C12 \\sim C24 \\sim C62 \\sim C87 \\sim C61 \\sim C64 \\sim C18: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C27 \\sim C13 \\sim C22 \\sim C23 \\sim C21 \\sim C25 \\sim C26: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C33 \\sim C10 \\sim C28 \\sim C31 \\sim C29 \\sim C30 \\sim C32: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C40 \\sim C35 \\sim C37 \\sim C38 \\sim C34 \\sim C36 \\sim C39: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C48 \\sim C41 \\sim C42 \\sim C43 \\sim C46 \\sim C47 \\sim C56: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C53 \\sim C11 \\sim C50 \\sim C51 \\sim C49 \\sim C52 \\sim C54: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C8 \\sim C14 \\sim C17 \\sim C19 \\sim C15 \\sim C76 \\sim C20: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C9 \\sim C55 \\sim C58 \\sim C60 \\sim C57 \\sim C59 \\sim C63: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C72 \\sim C66 \\sim C68 \\sim C70 \\sim C67 \\sim C69 \\sim C71: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C81 \\sim C75 \\sim C74 \\sim C79 \\sim C73 \\sim C78 \\sim C80: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C89 \\sim C91 \\sim C86 \\sim C92: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C15) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C78)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=FVAR(1)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(2)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(2)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(3)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(4)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(4)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=1-FVAR(5)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(5)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(6)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(6)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(7)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(7)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=1-FVAR(8)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(8)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=1-FVAR(9)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(9)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=1-FVAR(10)
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(10)
 Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(H89A)=
 Sof(H89B)=Sof(H89C)=FVAR(11)
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=1-FVAR(12)
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(12)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=1-FVAR(13)
 Sof(C91)=Sof(C86)=Sof(C89)=FVAR(13)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(14)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(14)
 Fixed Sof: Na1(0.5) Na01(0.5)
5.a Riding coordinates:
 C05A(H05A,H05B,H05C), C05G(H05E,H05F,H05G), C05I(H05H,H05I,H05J), C05Q(H05K,
 H05L,H05M), C05R(H05N,H05P,H05Q), C05T(H05R,H05S,H05T), C05W(H05U,H05V,H05W),
 C05X(H05X,H05Y,H), C05Y(H05Z,HA,HB), C05Z(H05,HC,HD), C06B(H06A,H06B,H06C),
 C85(H85A,H85B,H85C), C06D(H06D,H06E,H06F), C06E(H06G,H06H,H06I), C06G(H06J,
 H06K,H06L), C1(H1A,H1B,H1C), C83(H83A,H83B,H83C), C91(H91A,H91B,H91C), C5(H5A,
 H5B,H5C), C86(H86A,H86B,H86C), C062(H06M,H06N,H06O), C063(H06P,H06Q,H06R),
 C066(H06S,H06T,H06U), C067(H06V,H06W,H06X), C068(H06Y,HE,HF), C069(H06Z,HG),
 C070(H07A,H07B,H07C), C3(H3A,H3B,H3C), C89(H89A,H89B,H89C), C45(H45A,H45B,
 H45C), C75(H75A,H75B,H75C), C74(H74A,H74B,H74C), C79(H79A,H79B,H79C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C),
 C62(H62A,H62B,H62C), C87(H87A,H87B,H87C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C55(H55A,H55B,
 H55C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C14(H14A,H14B,H14C), C17(H17A,
 H17B,H17C), C19(H19A,H19B,H19C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C),
 C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C78(H78A,H78B,H78C), C80(H80A,H80B,
 H80C), C15(H15A,H15B,H15C), C76(H76A,H76B,H76C), C61(H61A,H61B,H61C), C64(H64A,
 H64B,H64C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C39(H39A,
 H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C59(H59A,H59B,H59C), C63(H63A,H63B,H63C), C69(H69A,H69B,H69C), C71(H71A,
 H71B,H71C), C84(H84A,H84B,H84C), C82(H82A,H82B,H82C), C44(H44A,H44B,H44C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C),
 C6(H6A,H6B,H6C)
5.b Aromatic/amide H refined with riding coordinates:
 C02F(H02F), C02N(H02N), C02Q(H02Q), C02T(H02T), C03I(H03I), C03K(H03K),
 C03L(H03L), C03M(H03M), C03N(H03N), C03S(H03S), C03W(H03W), C04A(H04A),
 C04B(H04B), C04C(H04C), C04F(H04F), C04G(H04G), C04H(H04H), C04J(H04J),
 C04L(H04L), C04M(H04M), C04O(H04O), C04V(H04V), C04X(H04X), C04Y(H04Y),
 C04Z(H04Z), C05B(H05D), C05O(H05O), C035(H035), C036(H036), C037(H037),
 C038(H038), C041(H041), C044(H044), C045(H045), C047(H047), C049(H049),
 C050(H050), C053(H053), C056(H056), C65(H65)
5.c Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C77(H77A,H77B,H77C)
5.d Idealised tetrahedral OH refined as rotating group:
 O01P(H01P), O01Q(H01Q)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.218
_oxdiff_exptl_absorpt_empirical_full_min 0.456
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Ti01 Ti 0.24190(2) 0.63442(4) 0.20293(3) 0.0467(2) Uani 1 1 d . . . . .
Ti02 Ti 0.19518(2) 0.41706(4) 0.25456(3) 0.0484(3) Uani 1 1 d . . . . .
Ti03 Ti 0.25669(2) 0.63757(4) 0.29789(3) 0.0471(2) Uani 1 1 d . . . . .
Ti04 Ti 0.28556(3) 0.49289(4) 0.16116(3) 0.0471(2) Uani 1 1 d . . . . .
Ti05 Ti 0.21617(2) 0.49616(4) 0.34238(3) 0.0452(2) Uani 1 1 d . . . . .
Ti06 Ti 0.30805(2) 0.42069(4) 0.25066(3) 0.0526(3) Uani 1 1 d . . . . .
Ti07 Ti 0.19653(3) 0.52330(5) 0.18148(3) 0.0579(3) Uani 1 1 d . . . . .
Ti08 Ti 0.30463(3) 0.53003(5) 0.32158(3) 0.0587(3) Uani 1 1 d . . . . .
S00A S 0.36204(4) 0.72959(6) 0.24840(5) 0.0633(4) Uani 1 1 d . . . . .
S00B S 0.25396(4) 0.32231(7) 0.16055(5) 0.0618(4) Uani 1 1 d . . . . .
S00C S 0.14995(4) 0.29194(6) 0.27221(5) 0.0601(4) Uani 1 1 d . . . . .
S00D S 0.25098(4) 0.32931(7) 0.34626(5) 0.0627(4) Uani 1 1 d . . . . .
S00E S 0.06604(4) 0.49616(7) 0.21760(5) 0.0624(4) Uani 1 1 d . . . . .
S00F S 0.09789(5) 0.63230(7) 0.32556(6) 0.0703(5) Uani 1 1 d . . . . .
S00G S 0.35589(4) 0.29752(7) 0.23490(6) 0.0692(5) Uani 1 1 d . . . . .
S00H S 0.17247(4) 0.32191(7) 0.41734(6) 0.0718(5) Uani 1 1 d . . . . .
S00I S 0.43492(4) 0.51010(8) 0.28394(6) 0.0716(5) Uani 1 1 d . . . . .
S00J S 0.03979(4) 0.39562(8) 0.33207(5) 0.0675(4) Uani 1 1 d . . . . .
S00K S 0.24061(5) 0.73373(8) 0.13799(6) 0.0698(4) Uani 1 1 d . . . . .
S00L S 0.23104(5) 0.55621(8) 0.40828(5) 0.0692(4) Uani 1 1 d . . . . .
S00M S 0.26860(5) 0.54732(9) 0.09374(5) 0.0719(5) Uani 1 1 d . . . . .
S00N S 0.39899(5) 0.63825(7) 0.17458(6) 0.0777(5) Uani 1 1 d . . . . .
S00O S 0.25640(5) 0.73970(7) 0.36105(6) 0.0706(4) Uani 1 1 d . . . . .
S00P S 0.33423(5) 0.31749(8) 0.09013(6) 0.0758(5) Uani 1 1 d . . . . .
S00Q S 0.46539(5) 0.40626(8) 0.17215(6) 0.0732(5) Uani 1 1 d . . . . .
S00R S 0.16362(5) 0.51467(9) 0.09879(6) 0.0789(5) Uani 1 1 d . . . . .
S00S S 0.33895(6) 0.52740(10) 0.40373(6) 0.0840(5) Uani 1 1 d . . . . .
S009 S 0.13466(4) 0.72489(6) 0.25083(5) 0.0613(4) Uani 1 1 d . . . . .
Na1 Na 0.34538(13) 0.5727(2) 0.23590(15) 0.0616(12) Uani 0.5 1 d . . P . .
O00T O 0.20173(9) 0.45645(15) 0.30220(11) 0.0489(9) Uani 1 1 d . . . . .
O00U O 0.30049(9) 0.45658(16) 0.20248(11) 0.0512(9) Uani 1 1 d . . . . .
O00V O 0.24957(8) 0.60841(16) 0.25070(11) 0.0492(8) Uani 1 1 d . . . . .
O00W O 0.20456(9) 0.48570(15) 0.22712(11) 0.0474(8) Uani 1 1 d . . . . .
O00X O 0.25160(9) 0.55669(15) 0.17920(11) 0.0483(8) Uani 1 1 d . . . . .
O00Y O 0.36518(10) 0.43732(17) 0.25165(12) 0.0580(10) Uani 1 1 d . . . . .
O01A O 0.31766(10) 0.36744(15) 0.29387(12) 0.0570(10) Uani 1 1 d . . . . .
O01B O 0.18630(9) 0.60169(16) 0.19448(11) 0.0515(9) Uani 1 1 d . . . . .
O01C O 0.21677(10) 0.71076(16) 0.21534(12) 0.0538(9) Uani 1 1 d . . . . .
O01D O 0.28050(10) 0.71436(16) 0.28470(12) 0.0547(10) Uani 1 1 d . . . . .
O01E O 0.27512(10) 0.46297(18) 0.35147(12) 0.0573(10) Uani 1 1 d . . . . .
O01F O 0.09479(11) 0.49837(17) 0.30806(12) 0.0605(10) Uani 1 1 d . . . . .
O01G O 0.31299(9) 0.60830(16) 0.30672(12) 0.0530(9) Uani 1 1 d . . . . .
O01H O 0.14363(10) 0.49174(17) 0.17745(12) 0.0569(10) Uani 1 1 d . . . . .
O01I O 0.17966(10) 0.33862(16) 0.28658(12) 0.0578(10) Uani 1 1 d . . . . .
O01J O 0.35826(10) 0.50068(18) 0.32603(13) 0.0626(11) Uani 1 1 d . . . . .
O01K O 0.40545(12) 0.50428(18) 0.19241(13) 0.0668(11) Uani 1 1 d . . . . .
O01L O 0.25217(8) 0.38775(16) 0.25229(13) 0.0611(11) Uani 1 1 d . . . . .
O01M O 0.26018(12) 0.6734(2) 0.35439(14) 0.0701(12) Uani 1 1 d . . . . .
O01N O 0.32528(12) 0.34124(19) 0.21930(14) 0.0701(12) Uani 1 1 d . . . . .
O01O O 0.23817(13) 0.6667(2) 0.14565(14) 0.0750(13) Uani 1 1 d . . . . .
O01P O 0.37870(12) 0.38570(19) 0.15429(15) 0.0723(13) Uani 1 1 d . . . . .
H01P H 0.354511 0.376339 0.149583 0.108 Uiso 1 1 calc R U . . .
O01Q O 0.12578(12) 0.38768(19) 0.35301(14) 0.0687(12) Uani 1 1 d . . . . .
H01Q H 0.150250 0.378862 0.356550 0.103 Uiso 1 1 calc R U . . .
O010 O 0.24835(9) 0.56042(15) 0.32277(11) 0.0496(9) Uani 1 1 d . . . . .
O011 O 0.20361(10) 0.67463(15) 0.29872(12) 0.0516(9) Uani 1 1 d . . . . .
O012 O 0.29692(9) 0.48985(15) 0.27703(11) 0.0494(9) Uani 1 1 d . . . . .
O013 O 0.18731(10) 0.36168(15) 0.21211(12) 0.0551(10) Uani 1 1 d . . . . .
O014 O 0.19927(10) 0.43790(17) 0.38035(12) 0.0537(9) Uani 1 1 d . . . . .
O015 O 0.17076(9) 0.55046(15) 0.34641(11) 0.0502(9) Uani 1 1 d . . . . .
O016 O 0.29420(10) 0.67454(15) 0.20165(12) 0.0535(10) Uani 1 1 d . . . . .
O017 O 0.22756(10) 0.45592(17) 0.15326(11) 0.0526(9) Uani 1 1 d . . . . .
O018 O 0.30422(11) 0.43367(17) 0.12481(12) 0.0564(9) Uani 1 1 d . . . . .
O019 O 0.32927(10) 0.54971(15) 0.15548(12) 0.0554(10) Uani 1 1 d . . . . .
O027 O 0.18178(16) 0.5546(3) 0.12422(19) 0.1020(18) Uani 1 1 d . . . . .
C01T C 0.30569(15) 0.7501(2) 0.30240(19) 0.0550(15) Uani 1 1 d . . . . .
C01U C 0.19369(14) 0.7329(2) 0.30677(19) 0.0534(14) Uani 1 1 d . . . . .
C01V C 0.19102(15) 0.7452(2) 0.19651(19) 0.0570(15) Uani 1 1 d . . . . .
C01W C 0.10711(14) 0.3950(3) 0.24516(17) 0.0535(14) Uani 1 1 d . . . . .
C01X C 0.30338(13) 0.7318(2) 0.19253(19) 0.0536(15) Uani 1 1 d . . . . .
C01Y C 0.39640(15) 0.4036(3) 0.2601(2) 0.0623(17) Uani 1 1 d . . . . .
C01Z C 0.30280(15) 0.4353(3) 0.08839(18) 0.0587(15) Uani 1 1 d . . . . .
C02A C 0.21235(17) 0.4184(3) 0.12659(16) 0.0542(14) Uani 1 1 d . . . . .
C02B C 0.31176(16) 0.3070(2) 0.29691(19) 0.0597(16) Uani 1 1 d . . . . .
C02C C 0.28538(16) 0.2826(3) 0.3224(2) 0.0626(16) Uani 1 1 d . . . . .
C02D C 0.16428(17) 0.5959(2) 0.37069(18) 0.0556(14) Uani 1 1 d . . . . .
C02E C 0.21473(16) 0.7677(3) 0.3339(2) 0.0606(15) Uani 1 1 d . . . . .
C02F C 0.17362(17) 0.1981(3) 0.2284(2) 0.0610(15) Uani 1 1 d . . . . .
H02F H 0.159554 0.172295 0.244896 0.073 Uiso 1 1 calc R U . . .
C02G C 0.43555(16) 0.5244(3) 0.1707(2) 0.0635(16) Uani 1 1 d . . . . .
C02H C 0.33153(16) 0.2663(2) 0.2739(2) 0.0616(16) Uani 1 1 d . . . . .
C02I C 0.10832(16) 0.3305(3) 0.25250(19) 0.0594(16) Uani 1 1 d . . . . .
C02J C 0.33422(18) 0.5934(2) 0.1302(2) 0.0650(18) Uani 1 1 d . . . . .
C02K C 0.18660(16) 0.3925(3) 0.4385(2) 0.0638(17) Uani 1 1 d . . . . .
C02L C 0.29228(16) 0.4275(3) 0.37838(19) 0.0597(16) Uani 1 1 d . . . . .
C02M C 0.03822(16) 0.4732(3) 0.3468(2) 0.0638(16) Uani 1 1 d . . . . .
C02N C 0.32897(16) 0.2040(3) 0.2770(2) 0.0644(17) Uani 1 1 d . . . . .
H02N H 0.343648 0.178200 0.260980 0.077 Uiso 1 1 calc R U . . .
O02O O 0.31884(16) 0.5620(3) 0.3770(2) 0.113(2) Uani 1 1 d . . . . .
C02P C 0.29692(17) 0.7725(3) 0.3383(2) 0.0667(18) Uani 1 1 d . . . . .
C02Q C 0.28266(17) 0.2186(3) 0.3259(2) 0.0639(16) Uani 1 1 d . . . . .
H02Q H 0.265186 0.202202 0.343855 0.077 Uiso 1 1 calc R U . . .
C02R C 0.11184(15) 0.4944(3) 0.15468(19) 0.0583(15) Uani 1 1 d . . . . .
C02S C 0.46488(19) 0.4846(3) 0.1571(2) 0.076(2) Uani 1 1 d . . . . .
C02T C 0.15144(16) 0.8227(2) 0.2972(2) 0.070(2) Uani 1 1 d . . . . .
H02T H 0.129080 0.841275 0.284446 0.084 Uiso 1 1 calc R U . . .
C02U C 0.19495(19) 0.1720(3) 0.1995(2) 0.0639(16) Uani 1 1 d . . . . .
C02V C 0.30424(18) 0.1781(3) 0.3044(2) 0.0635(16) Uani 1 1 d . . . . .
C02W C 0.15311(15) 0.7622(2) 0.2100(2) 0.0591(16) Uani 1 1 d . . . . .
C02X C 0.07043(15) 0.4170(3) 0.22885(18) 0.0577(14) Uani 1 1 d . . . . .
C02Y C 0.31715(16) 0.3847(3) 0.0675(2) 0.0638(16) Uani 1 1 d . . . . .
C02Z C 0.39686(16) 0.3403(3) 0.2542(2) 0.0687(19) Uani 1 1 d . . . . .
C03A C 0.11548(18) 0.4999(3) 0.1167(2) 0.0692(17) Uani 1 1 d . . . . .
C03B C 0.43294(14) 0.4308(3) 0.2755(2) 0.0688(19) Uani 1 1 d . . . . .
C03C C 0.07266(16) 0.4924(3) 0.1687(2) 0.0675(17) Uani 1 1 d . . . . .
C03D C 0.3252(2) 0.3539(4) 0.4373(2) 0.085(2) Uani 1 1 d . . . . .
C03E C 0.36559(19) 0.6363(3) 0.1342(2) 0.0697(18) Uani 1 1 d . . . . .
C03F C 0.18495(17) 0.4396(3) 0.09944(19) 0.0628(15) Uani 1 1 d . . . . .
C03G C 0.21282(17) 0.4954(3) 0.4357(2) 0.0661(17) Uani 1 1 d . . . . .
C03H C 0.1715(2) 0.8567(3) 0.3243(2) 0.076(2) Uani 1 1 d . . . . .
C03I C 0.01048(19) 0.4947(4) 0.3719(2) 0.090(3) Uani 1 1 d . . . . .
H03I H -0.007523 0.465999 0.382259 0.107 Uiso 1 1 calc R U . . .
C03J C 0.34314(15) 0.7680(2) 0.2883(2) 0.0628(17) Uani 1 1 d . . . . .
C03K C 0.29164(17) 0.8230(3) 0.1540(2) 0.0718(19) Uani 1 1 d . . . . .
H03K H 0.277142 0.841615 0.133756 0.086 Uiso 1 1 calc R U . . .
C03L C 0.12863(17) 0.8028(3) 0.1910(2) 0.071(2) Uani 1 1 d . . . . .
H03L H 0.103896 0.814664 0.201516 0.085 Uiso 1 1 calc R U . . .
C03M C 0.2987(2) 0.3307(3) 0.4104(2) 0.079(2) Uani 1 1 d . . . . .
H03M H 0.290625 0.288996 0.412426 0.094 Uiso 1 1 calc R U . . .
C03N C 0.31639(19) 0.3873(4) 0.0284(3) 0.083(2) Uani 1 1 d . . . . .
H03N H 0.326218 0.353123 0.015038 0.099 Uiso 1 1 calc R U . . .
C03O C 0.1882(2) 0.6039(3) 0.4018(2) 0.0729(19) Uani 1 1 d . . . . .
C03P C 0.43590(19) 0.5851(3) 0.1594(2) 0.076(2) Uani 1 1 d . . . . .
C03R C 0.32001(18) 0.4523(4) 0.40446(19) 0.075(2) Uani 1 1 d . . . . .
C03S C 0.07480(16) 0.2930(3) 0.2447(2) 0.0701(19) Uani 1 1 d . . . . .
H03S H 0.076796 0.250440 0.250106 0.084 Uiso 1 1 calc R U . . .
C03T C 0.3103(2) 0.5975(3) 0.0981(2) 0.079(2) Uani 1 1 d . . . . .
C03U C 0.4017(2) 0.3640(3) 0.1276(2) 0.0646(16) Uani 1 1 d . . . . .
C03V C 0.28305(16) 0.3652(3) 0.38025(19) 0.0616(16) Uani 1 1 d . . . . .
C03W C 0.32184(19) 0.8147(3) 0.3572(3) 0.081(2) Uani 1 1 d . . . . .
H03W H 0.315038 0.828576 0.381258 0.097 Uiso 1 1 calc R U . . .
C03X C 0.06211(17) 0.3594(3) 0.3723(2) 0.0654(16) Uani 1 1 d . . . . .
C03Y C 0.1842(2) 0.3420(4) 0.0670(2) 0.079(2) Uani 1 1 d . . . . .
C03Z C 0.42949(17) 0.5087(4) 0.3333(2) 0.082(2) Uani 1 1 d . . . . .
C04A C 0.36690(17) 0.8110(3) 0.3076(3) 0.084(3) Uani 1 1 d . . . . .
H04A H 0.391564 0.823342 0.297125 0.101 Uiso 1 1 calc R U . . .
C04B C 0.1255(3) 0.6830(3) 0.3911(3) 0.088(2) Uani 1 1 d . . . . .
H04B H 0.104128 0.711129 0.386179 0.106 Uiso 1 1 calc R U . . .
C04C C 0.21232(19) 0.5002(4) 0.4735(2) 0.0769(19) Uani 1 1 d . . . . .
H04C H 0.221670 0.537159 0.484775 0.092 Uiso 1 1 calc R U . . .
C04D C 0.13898(18) 0.8276(3) 0.1561(3) 0.087(3) Uani 1 1 d . . . . .
C04E C 0.03854(19) 0.3157(3) 0.2294(2) 0.082(2) Uani 1 1 d . . . . .
C04F C 0.0339(2) 0.5961(3) 0.3668(2) 0.082(2) Uani 1 1 d . . . . .
H04F H 0.031790 0.638678 0.372146 0.099 Uiso 1 1 calc R U . . .
C04G C 0.09309(19) 0.3036(3) 0.4349(2) 0.081(2) Uani 1 1 d . . . . .
H04G H 0.104192 0.284576 0.456745 0.098 Uiso 1 1 calc R U . . .
C04H C 0.3349(2) 0.4141(4) 0.4334(2) 0.081(2) Uani 1 1 d . . . . .
H04H H 0.353017 0.431664 0.451422 0.097 Uiso 1 1 calc R U . . .
C04J C 0.43183(18) 0.3040(3) 0.2627(3) 0.092(3) Uani 1 1 d . . . . .
H04J H 0.431359 0.261073 0.258179 0.111 Uiso 1 1 calc R U . . .
C04K C 0.1910(3) 0.1038(3) 0.1904(2) 0.088(2) Uani 1 1 d . . . . .
C04L C 0.0824(2) 0.4973(4) 0.0920(3) 0.095(2) Uani 1 1 d . . . . .
H04L H 0.086269 0.499727 0.065907 0.114 Uiso 1 1 calc R U . . .
C04M C 0.46623(18) 0.3943(4) 0.2829(3) 0.086(2) Uani 1 1 d . . . . .
H04M H 0.490319 0.413261 0.292069 0.104 Uiso 1 1 calc R U . . .
C04N C 0.0075(2) 0.5557(4) 0.3827(3) 0.099(3) Uani 1 1 d . . . . .
C04O C 0.2880(2) 0.4877(4) 0.0291(2) 0.081(2) Uani 1 1 d . . . . .
H04O H 0.278099 0.523219 0.016469 0.097 Uiso 1 1 calc R U . . .
C04P C 0.1989(2) 0.4539(4) 0.4963(2) 0.083(2) Uani 1 1 d . . . . .
C04Q C 0.3382(3) 0.3144(5) 0.4699(3) 0.117(4) Uani 1 1 d . . . . .
C04S C 0.3019(2) 0.4378(5) 0.0085(2) 0.091(3) Uani 1 1 d . . . . .
C04T C 0.35651(19) 0.8363(3) 0.3409(3) 0.092(3) Uani 1 1 d . . . . .
C04U C 0.1730(3) 0.3009(5) 0.0336(3) 0.103(3) Uani 1 1 d . . . . .
C04V C 0.0375(2) 0.3319(4) 0.3985(3) 0.095(3) Uani 1 1 d . . . . .
H04V H 0.009060 0.333220 0.394158 0.114 Uiso 1 1 calc R U . . .
C04W C 0.1470(4) 0.6903(4) 0.4223(3) 0.106(3) Uani 1 1 d . . . . .
C04X C 0.4682(2) 0.3462(5) 0.1051(3) 0.100(3) Uani 1 1 d . . . . .
H04X H 0.496609 0.349167 0.108976 0.119 Uiso 1 1 calc R U . . .
C04Y C 0.4131(2) 0.3111(4) 0.0703(2) 0.091(2) Uani 1 1 d . . . . .
H04Y H 0.401761 0.290227 0.049244 0.109 Uiso 1 1 calc R U . . .
C04Z C 0.1797(3) 0.6507(3) 0.4275(2) 0.093(3) Uani 1 1 d . . . . .
H04Z H 0.196772 0.655351 0.449045 0.112 Uiso 1 1 calc R U . . .
C05A C 0.1456(3) 0.2485(4) 0.0471(3) 0.102(3) Uani 1 1 d . . . . .
H05A H 0.158619 0.227791 0.068527 0.153 Uiso 1 1 d R U . . .
H05B H 0.140909 0.218861 0.026937 0.153 Uiso 1 1 d R U . . .
H05C H 0.119709 0.265701 0.054517 0.153 Uiso 1 1 d R U . . .
C05B C 0.4634(2) 0.5141(5) 0.3566(3) 0.119(4) Uani 1 1 d . . . . .
H05D H 0.489409 0.517970 0.346480 0.143 Uiso 1 1 calc R U . . .
C05E C 0.3498(4) 0.6837(5) 0.0748(3) 0.123(4) Uani 1 1 d . . . . .
C05G C 0.1734(4) 0.0663(4) 0.2199(3) 0.135(5) Uani 1 1 d . . . . .
H05E H 0.174262 0.022912 0.212892 0.203 Uiso 1 1 d R U . . .
H05F H 0.145282 0.079012 0.222632 0.203 Uiso 1 1 d R U . . .
H05G H 0.188332 0.072302 0.243582 0.203 Uiso 1 1 d R U . . .
C05H C 0.1964(3) 0.4545(6) 0.5382(3) 0.104(3) Uani 1 1 d . . . . .
C05I C 0.1478(4) 0.3368(5) 0.0041(3) 0.159(6) Uani 1 1 d . . . . .
H05H H 0.121173 0.346326 0.013679 0.239 Uiso 1 1 d R U . . .
H05I H 0.144583 0.311836 -0.018521 0.239 Uiso 1 1 d R U . . .
H05J H 0.161733 0.375116 -0.001881 0.239 Uiso 1 1 d R U . . .
C7 C 0.5293(3) 0.5916(6) 0.0976(4) 0.154(4) Uani 1 1 d D U . . .
C05O C 0.4213(3) 0.5166(7) 0.4100(3) 0.157(6) Uani 1 1 d . . . . .
H05O H 0.418380 0.519135 0.436184 0.188 Uiso 1 1 calc R U . . .
C05Q C 0.3589(3) 0.2549(5) 0.4556(3) 0.117(4) Uani 1 1 d . . . . .
H05K H 0.340200 0.232226 0.439029 0.175 Uiso 1 1 d R U . . .
H05L H 0.366960 0.229016 0.476829 0.175 Uiso 1 1 d R U . . .
H05M H 0.382880 0.266426 0.441869 0.175 Uiso 1 1 d R U . . .
C05R C 0.3672(5) 0.3464(6) 0.4968(4) 0.173(6) Uani 1 1 d . . . . .
H05N H 0.391225 0.359480 0.483789 0.260 Uiso 1 1 d R U . . .
H05P H 0.375075 0.318350 0.517079 0.260 Uiso 1 1 d R U . . .
H05Q H 0.353815 0.382470 0.507169 0.260 Uiso 1 1 d R U . . .
C05S C 0.4543(2) 0.3178(5) 0.0730(3) 0.109(3) Uani 1 1 d . . . . .
C05T C 0.3431(3) 0.4302(6) -0.0475(3) 0.129(4) Uani 1 1 d . . . . .
H05R H 0.361147 0.461473 -0.036627 0.194 Uiso 1 1 d R U . . .
H05S H 0.343127 0.433003 -0.074697 0.194 Uiso 1 1 d R U . . .
H05T H 0.352507 0.389373 -0.039667 0.194 Uiso 1 1 d R U . . .
C05U C 0.3012(3) 0.4404(6) -0.0340(3) 0.110(3) Uani 1 1 d . . . . .
C05W C 0.1633(3) 0.9614(3) 0.2980(3) 0.125(4) Uani 1 1 d . . . . .
H05U H 0.191770 0.965780 0.291985 0.188 Uiso 1 1 d R U . . .
H05V H 0.151620 1.002120 0.302085 0.188 Uiso 1 1 d R U . . .
H05W H 0.148700 0.941070 0.277375 0.188 Uiso 1 1 d R U . . .
C05X C 0.1172(3) 0.9225(4) 0.3481(4) 0.143(5) Uani 1 1 d . . . . .
H05X H 0.100681 0.893037 0.333766 0.215 Uiso 1 1 d R U . . .
H05Y H 0.105371 0.963607 0.345456 0.215 Uiso 1 1 d R U . . .
H H 0.117931 0.910717 0.374456 0.215 Uiso 1 1 d R U . . .
C05Y C 0.3776(3) 0.9219(4) 0.1497(4) 0.151(5) Uani 1 1 d . . . . .
H05Z H 0.378183 0.908797 0.123673 0.227 Uiso 1 1 d R U . . .
HA H 0.393453 0.893357 0.165303 0.227 Uiso 1 1 d R U . . .
HB H 0.389053 0.963267 0.152133 0.227 Uiso 1 1 d R U . . .
C05Z C 0.2730(3) 0.3904(8) -0.0501(3) 0.177(7) Uani 1 1 d . . . . .
H05 H 0.279627 0.351446 -0.037753 0.266 Uiso 1 1 d R U . . .
HC H 0.276697 0.386216 -0.076993 0.266 Uiso 1 1 d R U . . .
HD H 0.244957 0.401276 -0.045603 0.266 Uiso 1 1 d R U . . .
C06B C 0.1877(3) 0.9511(4) 0.3633(4) 0.131(4) Uani 1 1 d . . . . .
H06A H 0.186419 0.926042 0.385853 0.197 Uiso 1 1 d R U . . .
H06B H 0.178979 0.993032 0.368723 0.197 Uiso 1 1 d R U . . .
H06C H 0.215439 0.951792 0.354663 0.197 Uiso 1 1 d R U . . .
C85 C 0.3578(3) 0.9350(5) 0.3763(5) 0.117(4) Uani 0.704(12) 1 d D U P A 1
H85A H 0.338634 0.915641 0.392806 0.175 Uiso 0.704(12) 1 d R U P A 1
H85B H 0.343074 0.957861 0.356697 0.175 Uiso 0.704(12) 1 d R U P A 1
H85C H 0.375264 0.963191 0.390646 0.175 Uiso 0.704(12) 1 d R U P A 1
C06D C 0.2264(4) 0.4070(7) 0.5550(3) 0.162(6) Uani 1 1 d . . . . .
H06D H 0.218656 0.365892 0.546444 0.243 Uiso 1 1 d R U . . .
H06E H 0.225676 0.408682 0.582244 0.243 Uiso 1 1 d R U . . .
H06F H 0.253766 0.416262 0.547114 0.243 Uiso 1 1 d R U . . .
C06E C 0.2325(4) 0.0791(4) 0.1780(4) 0.162(6) Uani 1 1 d . . . . .
H06G H 0.250994 0.074094 0.199642 0.244 Uiso 1 1 d R U . . .
H06H H 0.244154 0.108064 0.160452 0.244 Uiso 1 1 d R U . . .
H06I H 0.228344 0.039334 0.165782 0.244 Uiso 1 1 d R U . . .
C06G C 0.3067(3) 0.9493(4) 0.1336(4) 0.143(5) Uani 1 1 d . . . . .
H06J H 0.312018 0.929309 0.109849 0.215 Uiso 1 1 d R U . . .
H06K H 0.311538 0.993509 0.131449 0.215 Uiso 1 1 d R U . . .
H06L H 0.278598 0.942209 0.140079 0.215 Uiso 1 1 d R U . . .
C1 C 0.5357(5) 0.5481(7) 0.0675(5) 0.173(6) Uani 0.851(13) 1 d D U P B 1
H1A H 0.556816 0.565218 0.052115 0.260 Uiso 0.851(13) 1 d R U P B 1
H1B H 0.510996 0.542208 0.052175 0.260 Uiso 0.851(13) 1 d R U P B 1
H1C H 0.544606 0.508478 0.077705 0.260 Uiso 0.851(13) 1 d R U P B 1
C83 C 0.4197(4) 0.8639(8) 0.3737(6) 0.135(5) Uani 0.704(12) 1 d D U P A 1
H83A H 0.428992 0.830796 0.357652 0.203 Uiso 0.704(12) 1 d R U P A 1
H83B H 0.413592 0.847136 0.398252 0.203 Uiso 0.704(12) 1 d R U P A 1
H83C H 0.440792 0.895126 0.376492 0.203 Uiso 0.704(12) 1 d R U P A 1
C91 C 0.4622(5) 0.2624(10) 0.0098(5) 0.169(7) Uani 0.799(15) 1 d D U P C 1
H91A H 0.448011 0.290947 -0.007184 0.253 Uiso 0.89(3) 1 d R U P D 1
H91B H 0.442821 0.233577 0.020066 0.253 Uiso 0.89(3) 1 d R U P D 1
H91C H 0.482491 0.239687 -0.003944 0.253 Uiso 0.89(3) 1 d R U P D 1
C5 C 0.5679(3) 0.5956(7) 0.1223(5) 0.165(5) Uani 0.851(13) 1 d D U P B 1
H5A H 0.573676 0.555786 0.133994 0.247 Uiso 0.851(13) 1 d R U P B 1
H5B H 0.564786 0.626796 0.141634 0.247 Uiso 0.851(13) 1 d R U P B 1
H5C H 0.590156 0.607016 0.106394 0.247 Uiso 0.851(13) 1 d R U P B 1
C92 C 0.4837(3) 0.3012(8) 0.0410(4) 0.162(5) Uani 1 1 d D U . . .
C81 C 0.1115(2) 0.8738(4) 0.1362(4) 0.117(3) Uani 1 1 d D U . . .
C86 C 0.5061(4) 0.3526(9) 0.0288(4) 0.169(6) Uani 0.799(15) 1 d D U P C 1
H86A H 0.526348 0.340476 0.010810 0.254 Uiso 0.89(3) 1 d R U P D 1
H86B H 0.519608 0.372006 0.050370 0.254 Uiso 0.89(3) 1 d R U P D 1
H86C H 0.487138 0.381596 0.016980 0.254 Uiso 0.89(3) 1 d R U P D 1
C9 C 0.3009(3) 0.1097(3) 0.3075(2) 0.092(2) Uani 1 1 d D U . . .
C12 C 0.5053(3) 0.2943(5) 0.2866(5) 0.152(5) Uani 1 1 d D U . . .
C020 C 0.19970(14) 0.4425(3) 0.41741(17) 0.0582(15) Uani 1 1 d . . . . .
C021 C 0.06557(16) 0.5156(3) 0.33155(19) 0.0587(15) Uani 1 1 d . . . . .
C022 C 0.19303(15) 0.3006(2) 0.20935(18) 0.0534(14) Uani 1 1 d . . . . .
C023 C 0.17269(15) 0.2604(2) 0.23317(19) 0.0551(14) Uani 1 1 d . . . . .
C024 C 0.21832(15) 0.2744(3) 0.18315(19) 0.0568(15) Uani 1 1 d . . . . .
C025 C 0.28201(16) 0.7645(3) 0.1646(2) 0.0651(17) Uani 1 1 d . . . . .
C026 C 0.33431(14) 0.7639(2) 0.2112(2) 0.0597(17) Uani 1 1 d . . . . .
C27 C 0.3608(5) 0.7306(6) 0.0453(4) 0.181(6) Uani 1 1 d D U . . .
C028 C 0.16173(14) 0.7625(2) 0.2872(2) 0.0598(16) Uani 1 1 d . . . . .
C029 C 0.19938(17) 0.7658(3) 0.1606(2) 0.0684(18) Uani 1 1 d . . . . .
C030 C 0.13184(19) 0.6370(3) 0.3648(2) 0.0685(18) Uani 1 1 d . . . . .
C031 C 0.10393(16) 0.3604(3) 0.37906(19) 0.0579(15) Uani 1 1 d . . . . .
C032 C 0.06382(18) 0.5763(3) 0.3430(2) 0.0704(18) Uani 1 1 d . . . . .
C33 C 0.0233(3) 0.2787(9) 0.4591(4) 0.168(5) Uani 1 1 d D U . . .
C033 C 0.39090(15) 0.5084(3) 0.3484(2) 0.0680(18) Uani 1 1 d . . . . .
C034 C 0.11956(17) 0.3300(3) 0.4103(2) 0.0637(16) Uani 1 1 d . . . . .
C035 C 0.17402(18) 0.8070(3) 0.1406(2) 0.0730(19) Uani 1 1 d . . . . .
H035 H 0.181035 0.820394 0.116456 0.088 Uiso 1 1 calc R U . . .
C036 C 0.21847(17) 0.2117(3) 0.17861(19) 0.0608(15) Uani 1 1 d . . . . .
H036 H 0.235358 0.194528 0.160424 0.073 Uiso 1 1 calc R U . . .
C037 C 0.34380(16) 0.8237(3) 0.2007(2) 0.074(2) Uani 1 1 d . . . . .
H037 H 0.365772 0.843702 0.213170 0.089 Uiso 1 1 calc R U . . .
C038 C 0.20314(19) 0.8262(3) 0.3429(2) 0.0719(19) Uani 1 1 d . . . . .
H038 H 0.217252 0.846823 0.362627 0.086 Uiso 1 1 calc R U . . .
C039 C 0.38699(18) 0.3337(3) 0.0971(2) 0.0723(19) Uani 1 1 d . . . . .
C40 C 0.0015(2) 0.2744(4) 0.2234(4) 0.113(3) Uani 1 1 d D U . . .
C040 C 0.3879(2) 0.5158(4) 0.3863(2) 0.085(2) Uani 1 1 d . . . . .
C041 C 0.03754(17) 0.3786(3) 0.2218(2) 0.076(2) Uani 1 1 d . . . . .
H041 H 0.013414 0.395864 0.211448 0.091 Uiso 1 1 calc R U . . .
C042 C 0.32241(18) 0.8557(3) 0.1725(2) 0.077(2) Uani 1 1 d . . . . .
C043 C 0.22332(17) 0.3562(3) 0.12569(19) 0.0605(16) Uani 1 1 d . . . . .
C044 C 0.18658(18) 0.3986(4) 0.4771(2) 0.080(2) Uani 1 1 d . . . . .
H044 H 0.178029 0.364673 0.491480 0.096 Uiso 1 1 calc R U . . .
C045 C 0.1720(2) 0.4030(3) 0.0695(2) 0.0750(19) Uani 1 1 d . . . . .
H045 H 0.154726 0.419887 0.050611 0.090 Uiso 1 1 calc R U . . .
C046 C 0.28840(18) 0.4857(3) 0.0677(2) 0.0697(17) Uani 1 1 d . . . . .
C047 C 0.2101(2) 0.3200(3) 0.0956(2) 0.075(2) Uani 1 1 d . . . . .
H047 H 0.219035 0.278630 0.094379 0.090 Uiso 1 1 calc R U . . .
C48 C 0.0079(3) 0.4822(8) 0.0777(3) 0.154(4) Uani 1 1 d D U . . .
C048 C 0.44391(17) 0.3710(3) 0.1327(2) 0.075(2) Uani 1 1 d . . . . .
C049 C 0.4944(2) 0.5070(4) 0.1347(3) 0.100(3) Uani 1 1 d . . . . .
H049 H 0.514419 0.479609 0.126164 0.120 Uiso 1 1 calc R U . . .
C050 C 0.3711(3) 0.6811(3) 0.1066(3) 0.102(3) Uani 1 1 d . . . . .
H050 H 0.391329 0.711322 0.110970 0.122 Uiso 1 1 calc R U . . .
C051 C 0.46635(18) 0.3313(4) 0.2776(3) 0.096(3) Uani 1 1 d . . . . .
C052 C 0.4961(2) 0.5698(4) 0.1237(3) 0.104(3) Uani 1 1 d . . . . .
C053 C 0.0394(2) 0.4907(5) 0.1437(2) 0.095(3) Uani 1 1 d . . . . .
H053 H 0.013055 0.489058 0.153306 0.114 Uiso 1 1 calc R U . . .
C53 C 0.1395(5) 0.7403(5) 0.4514(4) 0.147(4) Uani 1 1 d D U . . .
C054 C 0.1591(2) 0.9225(3) 0.3330(3) 0.093(3) Uani 1 1 d . . . . .
C056 C 0.3184(3) 0.6419(4) 0.0720(3) 0.106(3) Uani 1 1 d . . . . .
H056 H 0.301141 0.643917 0.050403 0.128 Uiso 1 1 calc R U . . .
C057 C 0.3345(2) 0.9221(3) 0.1631(3) 0.091(3) Uani 1 1 d . . . . .
C058 C 0.0435(2) 0.4912(6) 0.1054(3) 0.115(4) Uani 1 1 d . . . . .
C059 C 0.0520(2) 0.3033(5) 0.4297(2) 0.096(3) Uani 1 1 d . . . . .
C062 C 0.2117(3) 0.5131(8) 0.5524(3) 0.167(6) Uani 1 1 d . . . . .
H06M H 0.240261 0.517842 0.546673 0.251 Uiso 1 1 d R U . . .
H06N H 0.208731 0.514412 0.579453 0.251 Uiso 1 1 d R U . . .
H06O H 0.196101 0.546481 0.540743 0.251 Uiso 1 1 d R U . . .
C063 C 0.2881(3) 0.5005(7) -0.0503(3) 0.149(5) Uani 1 1 d . . . . .
H06P H 0.259754 0.507978 -0.044953 0.224 Uiso 1 1 d R U . . .
H06Q H 0.291294 0.499218 -0.077373 0.224 Uiso 1 1 d R U . . .
H06R H 0.304774 0.533638 -0.039633 0.224 Uiso 1 1 d R U . . .
C064 C 0.4588(3) 0.5139(8) 0.3951(3) 0.171(7) Uani 1 1 d . . . . .
C8 C -0.0238(3) 0.5759(5) 0.4115(4) 0.133(3) Uani 1 1 d D U . . .
C16 C 0.3826(2) 0.8857(4) 0.3596(4) 0.124(3) Uani 1 1 d D U . . .
C066 C 0.3316(4) 0.9619(3) 0.1972(3) 0.129(4) Uani 1 1 d . . . . .
H06S H 0.336592 1.004834 0.190753 0.194 Uiso 1 1 d R U . . .
H06T H 0.352152 0.948074 0.215533 0.194 Uiso 1 1 d R U . . .
H06U H 0.304842 0.958044 0.207733 0.194 Uiso 1 1 d R U . . .
C067 C 0.2112(3) 0.2736(5) 0.0169(3) 0.138(5) Uani 1 1 d . . . . .
H06V H 0.231337 0.305914 0.014021 0.206 Uiso 1 1 d R U . . .
H06W H 0.204366 0.255444 -0.007419 0.206 Uiso 1 1 d R U . . .
H06X H 0.222126 0.241744 0.033671 0.206 Uiso 1 1 d R U . . .
C068 C 0.3006(4) 0.2907(6) 0.4892(3) 0.174(7) Uani 1 1 d . . . . .
H06Y H 0.278539 0.320324 0.485649 0.262 Uiso 1 1 d R U . . .
HE H 0.306729 0.285734 0.515899 0.262 Uiso 1 1 d R U . . .
HF H 0.292429 0.251094 0.478499 0.262 Uiso 1 1 d R U . . .
C069 C 0.1548(3) 0.4426(6) 0.5508(3) 0.126(4) Uani 1 1 d . . . . .
H06Z H 0.155384 0.438476 0.578022 0.190 Uiso 1 1 d R U . . .
HG H 0.145004 0.404316 0.539472 0.190 Uiso 1 1 d R U . . .
C070 C 0.1624(5) 0.0989(5) 0.1564(4) 0.169(6) Uani 1 1 d . . . . .
H07A H 0.161010 0.056044 0.148145 0.254 Uiso 1 1 d R U . . .
H07B H 0.172170 0.124574 0.136205 0.254 Uiso 1 1 d R U . . .
H07C H 0.135560 0.112694 0.163315 0.254 Uiso 1 1 d R U . . .
C3 C 0.5213(4) 0.6590(6) 0.0840(5) 0.149(5) Uani 0.851(13) 1 d D U P B 1
H3A H 0.539239 0.669375 0.063740 0.223 Uiso 0.851(13) 1 d R U P B 1
H3B H 0.526399 0.686955 0.104980 0.223 Uiso 0.851(13) 1 d R U P B 1
H3C H 0.493159 0.663065 0.075160 0.223 Uiso 0.851(13) 1 d R U P B 1
C72 C 0.4969(5) 0.5176(8) 0.4227(5) 0.187(5) Uani 1 1 d D U . . .
C89 C 0.5154(4) 0.2541(9) 0.0612(5) 0.170(6) Uani 0.799(15) 1 d D U P C 1
H89A H 0.502585 0.218000 0.072025 0.255 Uiso 0.89(3) 1 d R U P D 1
H89B H 0.529875 0.277130 0.080805 0.255 Uiso 0.89(3) 1 d R U P D 1
H89C H 0.534425 0.240840 0.042435 0.255 Uiso 0.89(3) 1 d R U P D 1
C45 C 0.4034(6) 0.9237(8) 0.3272(5) 0.146(5) Uani 0.704(12) 1 d D U P A 1
H45A H 0.418514 0.958132 0.338248 0.219 Uiso 0.704(12) 1 d R U P A 1
H45B H 0.382444 0.939452 0.309858 0.219 Uiso 0.704(12) 1 d R U P A 1
H45C H 0.421734 0.897022 0.313808 0.219 Uiso 0.704(12) 1 d R U P A 1
C75 C 0.0940(6) 0.9200(8) 0.1697(6) 0.149(6) Uani 0.630(12) 1 d D U P E 1
H75A H 0.116387 0.936644 0.185016 0.224 Uiso 0.630(12) 1 d R U P E 1
H75B H 0.076167 0.896134 0.185476 0.224 Uiso 0.630(12) 1 d R U P E 1
H75C H 0.078767 0.953744 0.158016 0.224 Uiso 0.630(12) 1 d R U P E 1
C74 C 0.1348(4) 0.9283(6) 0.1253(6) 0.123(5) Uani 0.630(12) 1 d D U P E 1
H74A H 0.116331 0.960808 0.116721 0.184 Uiso 0.630(12) 1 d R U P E 1
H74B H 0.152701 0.917198 0.105151 0.184 Uiso 0.630(12) 1 d R U P E 1
H74C H 0.150961 0.942938 0.146811 0.184 Uiso 0.630(12) 1 d R U P E 1
C79 C 0.0735(4) 0.8525(9) 0.1258(7) 0.132(6) Uani 0.630(12) 1 d D U P E 1
H79A H 0.058207 0.835212 0.146212 0.198 Uiso 0.630(12) 1 d R U P E 1
H79B H 0.077947 0.820642 0.107092 0.198 Uiso 0.630(12) 1 d R U P E 1
H79C H 0.058387 0.886532 0.114352 0.198 Uiso 0.630(12) 1 d R U P E 1
C10 C 0.0473(5) 0.2573(12) 0.4942(4) 0.161(6) Uani 0.721(16) 1 d D U P F 1
H10A H 0.065859 0.224095 0.488016 0.241 Uiso 0.721(16) 1 d R U P F 1
H10B H 0.028189 0.242465 0.512506 0.241 Uiso 0.721(16) 1 d R U P F 1
H10C H 0.062609 0.291905 0.504776 0.241 Uiso 0.721(16) 1 d R U P F 1
C11 C 0.0978(7) 0.7749(10) 0.4412(7) 0.160(6) Uani 0.59(2) 1 d D U P G 1
H11A H 0.075940 0.745214 0.436684 0.240 Uiso 0.59(2) 1 d R U P G 1
H11B H 0.101460 0.799374 0.418694 0.240 Uiso 0.59(2) 1 d R U P G 1
H11C H 0.090830 0.801984 0.461824 0.240 Uiso 0.59(2) 1 d R U P G 1
C13 C 0.3405(9) 0.7093(12) 0.0095(6) 0.183(8) Uani 0.54(2) 1 d D U P H 1
H13A H 0.318894 0.737751 0.001946 0.274 Uiso 0.54(2) 1 d R U P H 1
H13B H 0.329304 0.668151 0.012706 0.274 Uiso 0.54(2) 1 d R U P H 1
H13C H 0.360794 0.708211 -0.009834 0.274 Uiso 0.54(2) 1 d R U P H 1
C24 C 0.5003(5) 0.2304(7) 0.2820(8) 0.157(6) Uani 0.642(13) 1 d D U P I 1
H24A H 0.489823 0.212867 0.304886 0.235 Uiso 0.642(13) 1 d R U P I 1
H24B H 0.525793 0.210197 0.276246 0.235 Uiso 0.642(13) 1 d R U P I 1
H24C H 0.480703 0.223967 0.261406 0.235 Uiso 0.642(13) 1 d R U P I 1
C62 C 0.5215(4) 0.3113(7) 0.3280(6) 0.153(7) Uani 0.642(13) 1 d D U P I 1
H62A H 0.532211 0.353156 0.327244 0.229 Uiso 0.642(13) 1 d R U P I 1
H62B H 0.543071 0.282786 0.335454 0.229 Uiso 0.642(13) 1 d R U P I 1
H62C H 0.499941 0.309336 0.346104 0.229 Uiso 0.642(13) 1 d R U P I 1
C87 C 0.5357(5) 0.3108(9) 0.2624(7) 0.166(7) Uani 0.642(13) 1 d D U P I 1
H87A H 0.522228 0.295679 0.239481 0.249 Uiso 0.642(13) 1 d R U P I 1
H87B H 0.560598 0.287539 0.267171 0.249 Uiso 0.642(13) 1 d R U P I 1
H87C H 0.542178 0.354379 0.259491 0.249 Uiso 0.642(13) 1 d R U P I 1
C22 C 0.3475(12) 0.7939(10) 0.0531(12) 0.183(7) Uani 0.54(2) 1 d D U P H 1
H22A H 0.350011 0.819354 0.030744 0.275 Uiso 0.54(2) 1 d R U P H 1
H22B H 0.363791 0.811644 0.073564 0.275 Uiso 0.54(2) 1 d R U P H 1
H22C H 0.319151 0.792444 0.059984 0.275 Uiso 0.54(2) 1 d R U P H 1
C23 C 0.4052(8) 0.7263(15) 0.0348(10) 0.189(8) Uani 0.54(2) 1 d D U P H 1
H23A H 0.411718 0.683830 0.028417 0.284 Uiso 0.54(2) 1 d R U P H 1
H23B H 0.421418 0.739050 0.056657 0.284 Uiso 0.54(2) 1 d R U P H 1
H23C H 0.411018 0.753160 0.013707 0.284 Uiso 0.54(2) 1 d R U P H 1
C28 C -0.0045(5) 0.3293(10) 0.4706(6) 0.170(7) Uani 0.721(16) 1 d D U P F 1
H28A H 0.011229 0.358703 0.485764 0.254 Uiso 0.721(16) 1 d R U P F 1
H28B H -0.026551 0.312973 0.485164 0.254 Uiso 0.721(16) 1 d R U P F 1
H28C H -0.015631 0.349993 0.448354 0.254 Uiso 0.721(16) 1 d R U P F 1
C31 C -0.0086(5) 0.2421(11) 0.4387(5) 0.176(6) Uani 0.721(16) 1 d D U P F 1
H31A H -0.017717 0.263305 0.415967 0.264 Uiso 0.721(16) 1 d R U P F 1
H31B H -0.031327 0.237405 0.455327 0.264 Uiso 0.721(16) 1 d R U P F 1
H31C H 0.001863 0.201475 0.432357 0.264 Uiso 0.721(16) 1 d R U P F 1
C35 C -0.0127(5) 0.2539(10) 0.2612(5) 0.129(6) Uani 0.513(14) 1 d D U P J 1
H35A H -0.019159 0.289144 0.276874 0.193 Uiso 0.513(14) 1 d R U P J 1
H35B H 0.008911 0.229834 0.273334 0.193 Uiso 0.513(14) 1 d R U P J 1
H35C H -0.036719 0.228224 0.257474 0.193 Uiso 0.513(14) 1 d R U P J 1
C37 C -0.0337(4) 0.3043(9) 0.2054(8) 0.120(6) Uani 0.513(14) 1 d D U P J 1
H37A H -0.055912 0.274739 0.203198 0.180 Uiso 0.513(14) 1 d R U P J 1
H37B H -0.025852 0.317079 0.180468 0.180 Uiso 0.513(14) 1 d R U P J 1
H37C H -0.042422 0.340249 0.219408 0.180 Uiso 0.513(14) 1 d R U P J 1
C38 C 0.0163(8) 0.2246(10) 0.2000(9) 0.134(6) Uani 0.513(14) 1 d D U P J 1
H38A H 0.033023 0.196228 0.214913 0.201 Uiso 0.513(14) 1 d R U P J 1
H38B H 0.032093 0.241278 0.179723 0.201 Uiso 0.513(14) 1 d R U P J 1
H38C H -0.007227 0.202618 0.189463 0.201 Uiso 0.513(14) 1 d R U P J 1
C41 C 0.0166(5) 0.4380(11) 0.0474(5) 0.147(6) Uani 0.605(14) 1 d D U P K 1
H41A H 0.040666 0.450196 0.033933 0.220 Uiso 0.605(14) 1 d R U P K 1
H41B H -0.006394 0.434426 0.029753 0.220 Uiso 0.605(14) 1 d R U P K 1
H41C H 0.021546 0.398296 0.059523 0.220 Uiso 0.605(14) 1 d R U P K 1
C42 C 0.0009(8) 0.5397(10) 0.0602(7) 0.161(7) Uani 0.605(14) 1 d D U P K 1
H42A H 0.006306 0.572291 0.078500 0.241 Uiso 0.605(14) 1 d R U P K 1
H42B H -0.027374 0.541991 0.051460 0.241 Uiso 0.605(14) 1 d R U P K 1
H42C H 0.018526 0.544901 0.039070 0.241 Uiso 0.605(14) 1 d R U P K 1
C43 C -0.0341(6) 0.4686(15) 0.1017(8) 0.166(7) Uani 0.605(14) 1 d D U P K 1
H43A H -0.038839 0.424216 0.101175 0.249 Uiso 0.605(14) 1 d R U P K 1
H43B H -0.056879 0.489756 0.089435 0.249 Uiso 0.605(14) 1 d R U P K 1
H43C H -0.031229 0.482416 0.127635 0.249 Uiso 0.605(14) 1 d R U P K 1
C50 C 0.1310(11) 0.7072(11) 0.4873(6) 0.158(7) Uani 0.59(2) 1 d D U P G 1
H50A H 0.124125 0.737606 0.506230 0.237 Uiso 0.59(2) 1 d R U P G 1
H50B H 0.155325 0.684915 0.495530 0.237 Uiso 0.59(2) 1 d R U P G 1
H50C H 0.108585 0.678226 0.483830 0.237 Uiso 0.59(2) 1 d R U P G 1
C51 C 0.1705(8) 0.7857(11) 0.4509(8) 0.160(7) Uani 0.59(2) 1 d D U P G 1
H51A H 0.174060 0.801097 0.425563 0.240 Uiso 0.59(2) 1 d R U P G 1
H51B H 0.195480 0.765997 0.459933 0.240 Uiso 0.59(2) 1 d R U P G 1
H51C H 0.164040 0.820027 0.467322 0.240 Uiso 0.59(2) 1 d R U P G 1
C55 C 0.3351(7) 0.0976(8) 0.3389(6) 0.127(5) Uani 0.586(15) 1 d D U P L 1
H55A H 0.329223 0.120150 0.361683 0.190 Uiso 0.586(15) 1 d R U P L 1
H55B H 0.361123 0.111050 0.329613 0.190 Uiso 0.586(15) 1 d R U P L 1
H55C H 0.336193 0.053500 0.344323 0.190 Uiso 0.586(15) 1 d R U P L 1
C58 C 0.2628(6) 0.0844(7) 0.3238(6) 0.119(5) Uani 0.586(15) 1 d D U P L 1
H58A H 0.271053 0.066814 0.348018 0.179 Uiso 0.586(15) 1 d R U P L 1
H58B H 0.250413 0.052284 0.308128 0.179 Uiso 0.586(15) 1 d R U P L 1
H58C H 0.243143 0.117224 0.327598 0.179 Uiso 0.586(15) 1 d R U P L 1
C60 C 0.3188(7) 0.0739(11) 0.2768(6) 0.106(6) Uani 0.586(15) 1 d D U P L 1
H60A H 0.348098 0.080392 0.278039 0.159 Uiso 0.586(15) 1 d R U P L 1
H60B H 0.308019 0.086872 0.252359 0.159 Uiso 0.586(15) 1 d R U P L 1
H60C H 0.312968 0.030312 0.280559 0.159 Uiso 0.586(15) 1 d R U P L 1
C14 C -0.0617(4) 0.5957(8) 0.3885(5) 0.143(5) Uani 0.763(11) 1 d D U P M 1
H14A H -0.073366 0.560694 0.374884 0.215 Uiso 0.763(11) 1 d R U P M 1
H14B H -0.054096 0.627604 0.370814 0.215 Uiso 0.763(11) 1 d R U P M 1
H14C H -0.081666 0.612314 0.405404 0.215 Uiso 0.763(11) 1 d R U P M 1
C17 C -0.0362(4) 0.5250(7) 0.4363(4) 0.124(5) Uani 0.763(11) 1 d D U P M 1
H17A H -0.060015 0.536995 0.450126 0.186 Uiso 0.763(11) 1 d R U P M 1
H17B H -0.013925 0.515476 0.453846 0.186 Uiso 0.763(11) 1 d R U P M 1
H17C H -0.042655 0.488746 0.421096 0.186 Uiso 0.763(11) 1 d R U P M 1
C19 C -0.0172(5) 0.6494(7) 0.4220(6) 0.147(5) Uani 0.763(11) 1 d D U P M 1
H19A H -0.025757 0.675204 0.400874 0.221 Uiso 0.763(11) 1 d R U P M 1
H19B H 0.011373 0.656764 0.428114 0.221 Uiso 0.763(11) 1 d R U P M 1
H19C H -0.033317 0.659474 0.443614 0.221 Uiso 0.763(11) 1 d R U P M 1
C66 C 0.4896(7) 0.4561(11) 0.4415(8) 0.206(7) Uani 0.651(13) 1 d D U P N 1
H66A H 0.466234 0.459674 0.457415 0.309 Uiso 0.651(13) 1 d R U P N 1
H66B H 0.513674 0.446404 0.456925 0.309 Uiso 0.651(13) 1 d R U P N 1
H66C H 0.484834 0.423334 0.423234 0.309 Uiso 0.651(13) 1 d R U P N 1
C68 C 0.5349(5) 0.4883(13) 0.3999(7) 0.184(7) Uani 0.651(13) 1 d D U P N 1
H68A H 0.527498 0.445674 0.394437 0.277 Uiso 0.651(13) 1 d R U P N 1
H68B H 0.557768 0.489134 0.417857 0.277 Uiso 0.651(13) 1 d R U P N 1
H68C H 0.542598 0.508784 0.376847 0.277 Uiso 0.651(13) 1 d R U P N 1
C70 C 0.4951(6) 0.5683(11) 0.4481(7) 0.188(7) Uani 0.651(13) 1 d D U P N 1
H70A H 0.481319 0.606444 0.441015 0.282 Uiso 0.651(13) 1 d R U P N 1
H70B H 0.522269 0.577684 0.458065 0.282 Uiso 0.651(13) 1 d R U P N 1
H70C H 0.479809 0.547174 0.467235 0.282 Uiso 0.651(13) 1 d R U P N 1
C73 C 0.1196(10) 0.9386(10) 0.1568(10) 0.136(6) Uani 0.370(12) 1 d D U P E 2
H73A H 0.096730 0.966242 0.151850 0.204 Uiso 0.370(12) 1 d R U P E 2
H73B H 0.144580 0.958592 0.149430 0.204 Uiso 0.370(12) 1 d R U P E 2
H73C H 0.121390 0.928922 0.183450 0.204 Uiso 0.370(12) 1 d R U P E 2
C78 C 0.1135(7) 0.8633(10) 0.0937(6) 0.118(6) Uani 0.370(12) 1 d D U P E 2
H78A H 0.092060 0.887076 0.081116 0.177 Uiso 0.370(12) 1 d R U P E 2
H78B H 0.109890 0.819626 0.087926 0.177 Uiso 0.370(12) 1 d R U P E 2
H78C H 0.139800 0.876946 0.085046 0.177 Uiso 0.370(12) 1 d R U P E 2
C80 C 0.0713(6) 0.8658(17) 0.1460(12) 0.133(7) Uani 0.370(12) 1 d D U P E 2
H80A H 0.065050 0.880813 0.170905 0.199 Uiso 0.370(12) 1 d R U P E 2
H80B H 0.065970 0.821554 0.144645 0.199 Uiso 0.370(12) 1 d R U P E 2
H80C H 0.054270 0.887084 0.127355 0.199 Uiso 0.370(12) 1 d R U P E 2
C15 C 0.0013(8) 0.5971(19) 0.4464(8) 0.115(7) Uani 0.237(11) 1 d D U P M 2
H15A H 0.025107 0.619934 0.438616 0.172 Uiso 0.237(11) 1 d R U P M 2
H15B H 0.009977 0.560804 0.460616 0.172 Uiso 0.237(11) 1 d R U P M 2
H15C H -0.015103 0.623444 0.462036 0.172 Uiso 0.237(11) 1 d R U P M 2
C76 C -0.0644(9) 0.5589(19) 0.3913(13) 0.135(7) Uani 0.237(11) 1 d D U P M 2
H76A H -0.084635 0.588734 0.399054 0.202 Uiso 0.237(11) 1 d R U P M 2
H76B H -0.073235 0.517424 0.397764 0.202 Uiso 0.237(11) 1 d R U P M 2
H76C H -0.061255 0.561744 0.364344 0.202 Uiso 0.237(11) 1 d R U P M 2
C61 C 0.5123(10) 0.2639(17) 0.2501(7) 0.173(7) Uani 0.358(13) 1 d D U P I 2
H61A H 0.506275 0.291087 0.228981 0.260 Uiso 0.358(13) 1 d R U P I 2
H61B H 0.491535 0.231977 0.251221 0.260 Uiso 0.358(13) 1 d R U P I 2
H61C H 0.538705 0.244697 0.247131 0.260 Uiso 0.358(13) 1 d R U P I 2
C64 C 0.5411(6) 0.3281(15) 0.2849(14) 0.155(7) Uani 0.358(13) 1 d D U P I 2
H64A H 0.534805 0.349388 0.261351 0.233 Uiso 0.358(13) 1 d R U P I 2
H64B H 0.563365 0.299318 0.281341 0.233 Uiso 0.358(13) 1 d R U P I 2
H64C H 0.549035 0.358258 0.303991 0.233 Uiso 0.358(13) 1 d R U P I 2
C18 C 0.4890(9) 0.2291(13) 0.3026(10) 0.150(8) Uani 0.358(13) 1 d D U P I 2
H18A H 0.472982 0.241131 0.323914 0.224 Uiso 0.358(13) 1 d R U P I 2
H18B H 0.512542 0.205571 0.311394 0.224 Uiso 0.358(13) 1 d R U P I 2
H18C H 0.472422 0.203851 0.285514 0.224 Uiso 0.358(13) 1 d R U P I 2
C21 C 0.3975(11) 0.7681(17) 0.0567(11) 0.196(8) Uani 0.46(2) 1 d D U P H 2
H21A H 0.404535 0.793878 0.035508 0.295 Uiso 0.46(2) 1 d R U P H 2
H21B H 0.420735 0.742618 0.064168 0.295 Uiso 0.46(2) 1 d R U P H 2
H21C H 0.390045 0.794178 0.077608 0.295 Uiso 0.46(2) 1 d R U P H 2
C20 C -0.0335(13) 0.6475(12) 0.3970(15) 0.144(7) Uani 0.237(11) 1 d D U P M 2
H20A H -0.043399 0.648554 0.370975 0.216 Uiso 0.237(11) 1 d R U P M 2
H20B H -0.008269 0.670784 0.399385 0.216 Uiso 0.237(11) 1 d R U P M 2
H20C H -0.053669 0.665924 0.412925 0.216 Uiso 0.237(11) 1 d R U P M 2
C25 C 0.3683(15) 0.7051(15) 0.0068(7) 0.183(8) Uani 0.46(2) 1 d D U P H 2
H25A H 0.342597 0.692400 -0.005012 0.275 Uiso 0.46(2) 1 d R U P H 2
H25B H 0.385747 0.669230 0.010328 0.275 Uiso 0.46(2) 1 d R U P H 2
H25C H 0.381467 0.735030 -0.009182 0.275 Uiso 0.46(2) 1 d R U P H 2
C26 C 0.3345(13) 0.7829(11) 0.0569(13) 0.184(8) Uani 0.46(2) 1 d D U P H 2
H26A H 0.348010 0.822914 0.057297 0.277 Uiso 0.46(2) 1 d R U P H 2
H26B H 0.322800 0.775143 0.081167 0.277 Uiso 0.46(2) 1 d R U P H 2
H26C H 0.313000 0.782954 0.037517 0.277 Uiso 0.46(2) 1 d R U P H 2
C29 C 0.0377(17) 0.272(2) 0.5002(7) 0.169(9) Uani 0.279(16) 1 d D U P F 2
H29A H 0.067008 0.266711 0.502890 0.254 Uiso 0.279(16) 1 d R U P F 2
H29B H 0.024208 0.236241 0.510790 0.254 Uiso 0.279(16) 1 d R U P F 2
H29C H 0.029618 0.309101 0.513350 0.254 Uiso 0.279(16) 1 d R U P F 2
C30 C -0.0183(9) 0.303(3) 0.4597(19) 0.170(8) Uani 0.279(16) 1 d D U P F 2
H30A H -0.013173 0.345981 0.466880 0.255 Uiso 0.279(16) 1 d R U P F 2
H30B H -0.029963 0.281201 0.480540 0.255 Uiso 0.279(16) 1 d R U P F 2
H30C H -0.037233 0.302181 0.438170 0.255 Uiso 0.279(16) 1 d R U P F 2
C32 C 0.0280(12) 0.2097(13) 0.4525(12) 0.173(7) Uani 0.279(16) 1 d D U P F 2
H32A H 0.035146 0.201928 0.426649 0.259 Uiso 0.279(16) 1 d R U P F 2
H32B H 0.001506 0.191798 0.457049 0.259 Uiso 0.279(16) 1 d R U P F 2
H32C H 0.048266 0.191068 0.469389 0.259 Uiso 0.279(16) 1 d R U P F 2
C34 C -0.0159(7) 0.2945(11) 0.1859(6) 0.141(6) Uani 0.487(14) 1 d D U P J 2
H34A H -0.039796 0.270158 0.179072 0.211 Uiso 0.487(14) 1 d R U P J 2
H34B H 0.005284 0.286918 0.168032 0.211 Uiso 0.487(14) 1 d R U P J 2
H34C H -0.022886 0.338198 0.185702 0.211 Uiso 0.487(14) 1 d R U P J 2
C36 C -0.0327(5) 0.3085(11) 0.2399(9) 0.139(6) Uani 0.487(14) 1 d D U P J 2
H36A H -0.057734 0.285615 0.234876 0.208 Uiso 0.487(14) 1 d R U P J 2
H36B H -0.035824 0.350545 0.230476 0.208 Uiso 0.487(14) 1 d R U P J 2
H36C H -0.026894 0.309575 0.266776 0.208 Uiso 0.487(14) 1 d R U P J 2
C39 C 0.0105(7) 0.2107(7) 0.2166(9) 0.124(7) Uani 0.487(14) 1 d D U P J 2
H39A H 0.021322 0.192783 0.239837 0.186 Uiso 0.487(14) 1 d R U P J 2
H39B H 0.030322 0.206013 0.197057 0.186 Uiso 0.487(14) 1 d R U P J 2
H39C H -0.014488 0.189563 0.209007 0.186 Uiso 0.487(14) 1 d R U P J 2
C46 C 0.0103(10) 0.5212(16) 0.0458(7) 0.157(7) Uani 0.395(14) 1 d D U P K 2
H46A H 0.023658 0.558986 0.054498 0.235 Uiso 0.395(14) 1 d R U P K 2
H46B H -0.016482 0.531106 0.035298 0.235 Uiso 0.395(14) 1 d R U P K 2
H46C H 0.026508 0.501956 0.026628 0.235 Uiso 0.395(14) 1 d R U P K 2
C47 C -0.0233(7) 0.4403(17) 0.0920(9) 0.141(8) Uani 0.395(14) 1 d D U P K 2
H47A H -0.011140 0.399381 0.090757 0.211 Uiso 0.395(14) 1 d R U P K 2
H47B H -0.048620 0.440851 0.077277 0.211 Uiso 0.395(14) 1 d R U P K 2
H47C H -0.028720 0.450231 0.118017 0.211 Uiso 0.395(14) 1 d R U P K 2
C49 C 0.0923(8) 0.7328(16) 0.4606(10) 0.161(7) Uani 0.41(2) 1 d D U P G 2
H49A H 0.084926 0.762101 0.479927 0.241 Uiso 0.41(2) 1 d R U P G 2
H49B H 0.086826 0.690991 0.469027 0.241 Uiso 0.41(2) 1 d R U P G 2
H49C H 0.076406 0.741211 0.437697 0.241 Uiso 0.41(2) 1 d R U P G 2
C52 C 0.1519(14) 0.7997(10) 0.4394(12) 0.158(7) Uani 0.41(2) 1 d D U P G 2
H52A H 0.139878 0.808334 0.414756 0.237 Uiso 0.41(2) 1 d R U P G 2
H52B H 0.181398 0.801644 0.438296 0.237 Uiso 0.41(2) 1 d R U P G 2
H52C H 0.142568 0.830084 0.457316 0.237 Uiso 0.41(2) 1 d R U P G 2
C54 C 0.1526(14) 0.7217(15) 0.4903(6) 0.155(8) Uani 0.41(2) 1 d D U P G 2
H54A H 0.175598 0.747658 0.497770 0.232 Uiso 0.41(2) 1 d R U P G 2
H54B H 0.161308 0.678758 0.489350 0.232 Uiso 0.41(2) 1 d R U P G 2
H54C H 0.131278 0.726028 0.508380 0.232 Uiso 0.41(2) 1 d R U P G 2
C56 C -0.0227(9) 0.5367(16) 0.0969(8) 0.175(7) Uani 0.395(14) 1 d D U P K 2
H56A H -0.006435 0.572311 0.104588 0.262 Uiso 0.395(14) 1 d R U P K 2
H56B H -0.035196 0.518711 0.118708 0.262 Uiso 0.395(14) 1 d R U P K 2
H56C H -0.043856 0.549791 0.078898 0.262 Uiso 0.395(14) 1 d R U P K 2
C57 C 0.3051(10) 0.0862(8) 0.3477(5) 0.105(5) Uani 0.414(15) 1 d D U P L 2
H57A H 0.311665 0.042356 0.347721 0.157 Uiso 0.414(15) 1 d R U P L 2
H57B H 0.280415 0.092906 0.361381 0.157 Uiso 0.414(15) 1 d R U P L 2
H57C H 0.327365 0.109196 0.359591 0.157 Uiso 0.414(15) 1 d R U P L 2
C59 C 0.2565(5) 0.0964(9) 0.2942(8) 0.102(6) Uani 0.414(15) 1 d D U P L 2
H59A H 0.252700 0.051811 0.292642 0.153 Uiso 0.414(15) 1 d R U P L 2
H59B H 0.250850 0.114791 0.269752 0.153 Uiso 0.414(15) 1 d R U P L 2
H59C H 0.237970 0.113421 0.312322 0.153 Uiso 0.414(15) 1 d R U P L 2
C63 C 0.3327(9) 0.0728(15) 0.2894(9) 0.113(6) Uani 0.414(15) 1 d D U P L 2
H63A H 0.358711 0.087303 0.299717 0.170 Uiso 0.414(15) 1 d R U P L 2
H63B H 0.331541 0.079553 0.262427 0.170 Uiso 0.414(15) 1 d R U P L 2
H63C H 0.329771 0.028933 0.294617 0.170 Uiso 0.414(15) 1 d R U P L 2
C67 C 0.5254(11) 0.4659(14) 0.4150(12) 0.194(8) Uani 0.349(13) 1 d D U P N 2
H67A H 0.514186 0.440607 0.394605 0.291 Uiso 0.349(13) 1 calc R U P N 2
H67B H 0.529053 0.440583 0.437412 0.291 Uiso 0.349(13) 1 calc R U P N 2
H67C H 0.551487 0.482601 0.407941 0.291 Uiso 0.349(13) 1 calc R U P N 2
C69 C 0.5290(9) 0.5654(16) 0.4043(11) 0.183(7) Uani 0.349(13) 1 d D U P N 2
H69A H 0.525628 0.564736 0.377087 0.274 Uiso 0.349(13) 1 d R U P N 2
H69B H 0.556578 0.552846 0.411377 0.274 Uiso 0.349(13) 1 d R U P N 2
H69C H 0.524188 0.607066 0.413417 0.274 Uiso 0.349(13) 1 d R U P N 2
C71 C 0.4900(11) 0.504(2) 0.4606(7) 0.189(8) Uani 0.349(13) 1 d D U P N 2
H71A H 0.508650 0.521078 0.479663 0.284 Uiso 0.349(13) 1 d R U P N 2
H71B H 0.496180 0.460798 0.456614 0.284 Uiso 0.349(13) 1 d R U P N 2
H71C H 0.462250 0.508368 0.468773 0.284 Uiso 0.349(13) 1 d R U P N 2
Na01 Na 0.15399(13) 0.5689(2) 0.26559(15) 0.0609(11) Uani 0.5 1 d . . P . .
C84 C 0.3783(8) 0.8758(14) 0.4020(6) 0.129(6) Uani 0.296(12) 1 d D U P A 2
H84A H 0.375175 0.831944 0.407270 0.194 Uiso 0.296(12) 1 d R U P A 2
H84B H 0.354805 0.898224 0.410710 0.194 Uiso 0.296(12) 1 d R U P A 2
H84C H 0.402755 0.891164 0.414870 0.194 Uiso 0.296(12) 1 d R U P A 2
C82 C 0.4234(7) 0.867(2) 0.3517(10) 0.136(7) Uani 0.296(12) 1 d D U P A 2
H82A H 0.428727 0.824586 0.360040 0.205 Uiso 0.296(12) 1 d R U P A 2
H82B H 0.436997 0.895536 0.368890 0.205 Uiso 0.296(12) 1 d R U P A 2
H82C H 0.433627 0.872326 0.326630 0.205 Uiso 0.296(12) 1 d R U P A 2
C44 C 0.3811(11) 0.9446(13) 0.3334(11) 0.135(6) Uani 0.296(12) 1 d D U P A 2
H44A H 0.407743 0.964000 0.334314 0.203 Uiso 0.296(12) 1 d R U P A 2
H44B H 0.360863 0.974070 0.341694 0.203 Uiso 0.296(12) 1 d R U P A 2
H44C H 0.374323 0.931690 0.307894 0.203 Uiso 0.296(12) 1 d R U P A 2
O1 O 0.13780(9) 0.43074(15) 0.25247(11) 0.0491(9) Uani 1 1 d . . . . .
C65 C 0.46654(19) 0.6067(4) 0.1371(3) 0.092(3) Uani 1 1 d . . . . .
H65 H 0.466875 0.649109 0.130948 0.110 Uiso 1 1 calc R U . . .
C77 C 0.461(2) 0.302(4) 0.0022(12) 0.170(9) Uani 0.201(15) 1 d D U P C 2
H77A H 0.440584 0.334739 0.001912 0.255 Uiso 0.201(15) 1 calc R U P C 2
H77B H 0.447638 0.262423 -0.002108 0.255 Uiso 0.201(15) 1 calc R U P C 2
H77C H 0.480194 0.309629 -0.017371 0.255 Uiso 0.201(15) 1 calc R U P C 2
C88 C 0.5247(8) 0.297(3) 0.051(2) 0.169(8) Uani 0.201(15) 1 d D U P C 2
H88A H 0.531628 0.324190 0.071722 0.253 Uiso 0.201(15) 1 d R U P C 2
H88B H 0.540988 0.308410 0.029352 0.253 Uiso 0.201(15) 1 d R U P C 2
H88C H 0.530308 0.254520 0.057672 0.253 Uiso 0.201(15) 1 d R U P C 2
C90 C 0.4756(16) 0.2294(14) 0.0512(19) 0.172(8) Uani 0.201(15) 1 d D U P C 2
H90A H 0.498251 0.211733 0.065773 0.258 Uiso 0.201(15) 1 d R U P C 2
H90B H 0.472131 0.207093 0.027683 0.258 Uiso 0.201(15) 1 d R U P C 2
H90C H 0.450931 0.226123 0.065403 0.258 Uiso 0.201(15) 1 d R U P C 2
C2 C 0.5075(17) 0.626(4) 0.0685(19) 0.154(6) Uani 0.149(13) 1 d D U P B 2
H2A H 0.529274 0.634075 0.051373 0.230 Uiso 0.149(13) 1 d R U P B 2
H2B H 0.496854 0.664745 0.077733 0.230 Uiso 0.149(13) 1 d R U P B 2
H2C H 0.485814 0.603265 0.055273 0.230 Uiso 0.149(13) 1 d R U P B 2
C4 C 0.535(2) 0.6586(18) 0.112(2) 0.154(6) Uani 0.149(13) 1 d D U P B 2
H4A H 0.557592 0.652574 0.129526 0.231 Uiso 0.149(13) 1 d R U P B 2
H4B H 0.510612 0.669054 0.125986 0.231 Uiso 0.149(13) 1 d R U P B 2
H4C H 0.540652 0.691964 0.094856 0.231 Uiso 0.149(13) 1 d R U P B 2
C6 C 0.560(2) 0.550(3) 0.079(3) 0.164(8) Uani 0.149(13) 1 d D U P B 2
H6A H 0.542923 0.515367 0.070332 0.246 Uiso 0.149(13) 1 d R U P B 2
H6B H 0.577383 0.536227 0.099832 0.246 Uiso 0.149(13) 1 d R U P B 2
H6C H 0.576863 0.563027 0.058342 0.246 Uiso 0.149(13) 1 d R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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
O00V Ti01 Ti07 92.65(11) . . ?
O00V Ti01 O00X 97.07(16) . . ?
O00V Ti01 O01B 97.72(15) . . ?
O00V Ti01 O01C 95.75(17) . . ?
O00V Ti01 O01O 175.20(15) . . ?
O00V Ti01 O016 93.65(16) . . ?
O00X Ti01 Ti07 41.56(10) . . ?
O00X Ti01 O01B 77.53(14) . . ?
O00X Ti01 O01O 82.58(17) . . ?
O00X Ti01 O016 102.93(15) . . ?
O01B Ti01 Ti07 37.00(10) . . ?
O01B Ti01 O01O 86.90(17) . . ?
O01C Ti01 Ti07 123.51(11) . . ?
O01C Ti01 O00X 160.71(16) . . ?
O01C Ti01 O01B 86.51(14) . . ?
O01C Ti01 O01O 85.82(17) . . ?
O01C Ti01 O016 90.56(15) . . ?
O01O Ti01 Ti07 90.25(13) . . ?
O016 Ti01 Ti07 144.47(12) . . ?
O016 Ti01 O01B 168.49(17) . . ?
O016 Ti01 O01O 81.79(17) . . ?
O00T Ti02 O01I 84.27(16) . . ?
O00T Ti02 O01L 95.62(16) . . ?
O00T Ti02 O013 168.25(17) . . ?
O00T Ti02 Na01 61.63(13) . . ?
O00T Ti02 O1 92.87(15) . . ?
O00W Ti02 O00T 95.64(16) . . ?
O00W Ti02 O01I 175.81(14) . . ?
O00W Ti02 O01L 93.60(15) . . ?
O00W Ti02 O013 96.08(17) . . ?
O00W Ti02 Na01 51.55(13) . . ?
O00W Ti02 O1 92.11(15) . . ?
O01I Ti02 Na01 125.29(13) . . ?
O01L Ti02 O01I 90.58(15) . . ?
O01L Ti02 Na01 131.26(12) . . ?
O013 Ti02 O01I 84.10(16) . . ?
O013 Ti02 O01L 82.81(16) . . ?
O013 Ti02 Na01 127.58(15) . . ?
O1 Ti02 O01I 83.71(15) . . ?
O1 Ti02 O01L 169.25(15) . . ?
O1 Ti02 O013 87.54(15) . . ?
O1 Ti02 Na01 59.00(12) . . ?
O00V Ti03 Ti08 92.57(11) . . ?
O00V Ti03 O01D 96.75(17) . . ?
O00V Ti03 O01G 97.53(16) . . ?
O00V Ti03 O01M 175.58(15) . . ?
O00V Ti03 O010 96.37(16) . . ?
O00V Ti03 O011 93.90(16) . . ?
O01D Ti03 Ti08 122.95(11) . . ?
O01D Ti03 O01G 85.85(15) . . ?
O01D Ti03 O01M 84.65(17) . . ?
O01D Ti03 O010 160.44(16) . . ?
O01D Ti03 O011 91.22(14) . . ?
O01G Ti03 Ti08 37.10(10) . . ?
O01G Ti03 O01M 86.75(17) . . ?
O01M Ti03 Ti08 90.17(13) . . ?
O010 Ti03 Ti08 41.89(10) . . ?
O010 Ti03 O01G 78.10(14) . . ?
O010 Ti03 O01M 83.36(17) . . ?
O010 Ti03 O011 102.29(15) . . ?
O011 Ti03 Ti08 144.13(11) . . ?
O011 Ti03 O01G 168.45(18) . . ?
O011 Ti03 O01M 81.86(17) . . ?
Ti07 Ti04 Na1 102.61(8) . . ?
S00M Ti04 Ti07 86.84(5) . . ?
S00M Ti04 Na1 121.72(9) . . ?
O00U Ti04 Ti07 98.22(12) . . ?
O00U Ti04 S00M 174.92(12) . . ?
O00U Ti04 Na1 57.72(14) . . ?
O00U Ti04 O00X 101.33(17) . . ?
O00U Ti04 O017 100.17(16) . . ?
O00U Ti04 O018 100.51(18) . . ?
O00U Ti04 O019 100.82(17) . . ?
O00X Ti04 Ti07 36.82(10) . . ?
O00X Ti04 S00M 82.98(12) . . ?
O00X Ti04 Na1 73.89(13) . . ?
O00X Ti04 O017 77.17(14) . . ?
O00X Ti04 O018 155.38(18) . . ?
O00X Ti04 O019 91.24(14) . . ?
O017 Ti04 Ti07 41.04(10) . . ?
O017 Ti04 S00M 83.34(12) . . ?
O017 Ti04 Na1 138.07(13) . . ?
O018 Ti04 Ti07 128.06(12) . . ?
O018 Ti04 S00M 75.83(13) . . ?
O018 Ti04 Na1 128.28(14) . . ?
O018 Ti04 O017 87.93(15) . . ?
O019 Ti04 Ti07 127.41(11) . . ?
O019 Ti04 S00M 76.24(13) . . ?
O019 Ti04 Na1 52.28(15) . . ?
O019 Ti04 O017 157.66(17) . . ?
O019 Ti04 O018 95.70(16) . . ?
Ti08 Ti05 Na01 102.88(7) . . ?
S00L Ti05 Ti08 87.05(5) . . ?
S00L Ti05 Na01 121.01(8) . . ?
O00T Ti05 Ti08 98.94(11) . . ?
O00T Ti05 S00L 174.01(12) . . ?
O00T Ti05 O01E 100.91(17) . . ?
O00T Ti05 O010 101.65(17) . . ?
O00T Ti05 O014 100.27(17) . . ?
O00T Ti05 O015 99.92(16) . . ?
O00T Ti05 Na01 57.82(13) . . ?
O01E Ti05 Ti08 41.01(10) . . ?
O01E Ti05 S00L 83.58(13) . . ?
O01E Ti05 Na01 138.51(14) . . ?
O010 Ti05 Ti08 37.06(10) . . ?
O010 Ti05 S00L 83.13(13) . . ?
O010 Ti05 O01E 77.39(14) . . ?
O010 Ti05 O014 155.26(17) . . ?
O010 Ti05 O015 91.40(14) . . ?
O010 Ti05 Na01 73.69(13) . . ?
O014 Ti05 Ti08 127.46(11) . . ?
O014 Ti05 S00L 75.83(13) . . ?
O014 Ti05 O01E 87.34(15) . . ?
O014 Ti05 Na01 128.65(13) . . ?
O015 Ti05 Ti08 127.81(11) . . ?
O015 Ti05 S00L 76.20(12) . . ?
O015 Ti05 O01E 157.95(17) . . ?
O015 Ti05 O014 96.01(15) . . ?
O015 Ti05 Na01 51.73(14) . . ?
O00U Ti06 Na1 61.52(14) . . ?
O00U Ti06 O00Y 92.37(16) . . ?
O00U Ti06 O01A 167.46(17) . . ?
O00U Ti06 O01L 94.47(16) . . ?
O00U Ti06 O01N 83.37(17) . . ?
O00Y Ti06 Na1 59.01(13) . . ?
O00Y Ti06 O01A 87.75(16) . . ?
O00Y Ti06 O01L 169.32(15) . . ?
O00Y Ti06 O01N 83.35(17) . . ?
O01A Ti06 Na1 128.13(15) . . ?
O01A Ti06 O01L 83.80(16) . . ?
O01A Ti06 O01N 84.19(18) . . ?
O01L Ti06 Na1 131.64(12) . . ?
O01L Ti06 O01N 89.30(16) . . ?
O01N Ti06 Na1 124.61(14) . . ?
O012 Ti06 Na1 52.33(13) . . ?
O012 Ti06 O00U 96.28(16) . . ?
O012 Ti06 O00Y 92.84(16) . . ?
O012 Ti06 O01A 96.24(18) . . ?
O012 Ti06 O01L 94.55(15) . . ?
O012 Ti06 O01N 176.16(15) . . ?
Ti01 Ti07 Ti04 75.93(3) . . ?
Ti01 Ti07 Na01 75.99(8) . . ?
Ti04 Ti07 Na01 131.72(9) . . ?
O00W Ti07 Ti01 94.25(11) . . ?
O00W Ti07 Ti04 90.09(10) . . ?
O00W Ti07 O00X 95.29(15) . . ?
O00W Ti07 O01H 90.86(17) . . ?
O00W Ti07 O017 93.41(16) . . ?
O00W Ti07 O027 170.8(2) . . ?
O00W Ti07 Na01 54.05(13) . . ?
O00X Ti07 Ti01 40.47(10) . . ?
O00X Ti07 Ti04 35.62(10) . . ?
O00X Ti07 O017 76.51(14) . . ?
O00X Ti07 O027 91.50(19) . . ?
O00X Ti07 Na01 109.16(14) . . ?
O01B Ti07 Ti01 41.59(10) . . ?
O01B Ti07 Ti04 116.49(11) . . ?
O01B Ti07 O00W 102.33(17) . . ?
O01B Ti07 O00X 80.97(14) . . ?
O01B Ti07 O01H 100.55(16) . . ?
O01B Ti07 O017 153.57(16) . . ?
O01B Ti07 O027 84.9(2) . . ?
O01B Ti07 Na01 55.05(15) . . ?
O01H Ti07 Ti01 141.97(13) . . ?
O01H Ti07 Ti04 141.80(13) . . ?
O01H Ti07 O00X 173.21(19) . . ?
O01H Ti07 O017 100.29(16) . . ?
O01H Ti07 O027 82.1(2) . . ?
O01H Ti07 Na01 76.83(15) . . ?
O017 Ti07 Ti01 116.94(10) . . ?
O017 Ti07 Ti04 41.56(9) . . ?
O017 Ti07 O027 82.1(2) . . ?
O017 Ti07 Na01 146.89(15) . . ?
O027 Ti07 Ti01 94.96(17) . . ?
O027 Ti07 Ti04 91.82(15) . . ?
O027 Ti07 Na01 129.04(17) . . ?
Ti03 Ti08 Ti05 75.84(3) . . ?
Ti03 Ti08 Na1 75.84(8) . . ?
Ti05 Ti08 Na1 131.03(8) . . ?
O01E Ti08 Ti03 116.80(10) . . ?
O01E Ti08 Ti05 41.60(10) . . ?
O01E Ti08 Na1 146.82(15) . . ?
O01E Ti08 O02O 80.9(2) . . ?
O01G Ti08 Ti03 41.50(10) . . ?
O01G Ti08 Ti05 116.38(11) . . ?
O01G Ti08 Na1 55.09(15) . . ?
O01G Ti08 O01E 153.39(17) . . ?
O01G Ti08 O01J 101.03(16) . . ?
O01G Ti08 O010 81.05(14) . . ?
O01G Ti08 O012 102.18(18) . . ?
O01G Ti08 O02O 86.3(2) . . ?
O01J Ti08 Ti03 142.34(13) . . ?
O01J Ti08 Ti05 141.61(13) . . ?
O01J Ti08 Na1 77.20(16) . . ?
O01J Ti08 O01E 100.10(16) . . ?
O01J Ti08 O010 173.9(2) . . ?
O01J Ti08 O02O 81.5(2) . . ?
O010 Ti08 Ti03 40.49(10) . . ?
O010 Ti08 Ti05 35.45(10) . . ?
O010 Ti08 Na1 108.50(14) . . ?
O010 Ti08 O01E 76.39(14) . . ?
O010 Ti08 O02O 92.9(2) . . ?
O012 Ti08 Ti03 93.91(11) . . ?
O012 Ti08 Ti05 89.37(10) . . ?
O012 Ti08 Na1 53.94(13) . . ?
O012 Ti08 O01E 93.43(17) . . ?
O012 Ti08 O01J 91.02(18) . . ?
O012 Ti08 O010 94.14(15) . . ?
O012 Ti08 O02O 169.7(2) . . ?
O02O Ti08 Ti03 96.36(19) . . ?
O02O Ti08 Ti05 92.04(16) . . ?
O02O Ti08 Na1 130.14(19) . . ?
C026 S00A C03J 102.8(3) . . ?
C043 S00B C024 101.1(3) . . ?
O01I S00C C02I 108.5(2) . . ?
O01I S00C C023 104.3(2) . . ?
C02I S00C C023 102.6(3) . . ?
C02C S00D C03V 101.9(3) . . ?
C02X S00E C03C 99.7(3) . . ?
C030 S00F C032 98.8(3) . . ?
C030 S00F Na01 101.0(2) . . ?
C032 S00F Na01 109.1(2) . . ?
O01N S00G C02H 102.8(3) . . ?
O01N S00G C02Z 108.4(3) . . ?
C02Z S00G C02H 104.8(3) . . ?
C02K S00H C034 102.9(3) . . ?
C03B S00I C03Z 98.6(4) . . ?
C02M S00J C03X 101.3(3) . . ?
O01O S00K C025 108.4(3) . . ?
O01O S00K C029 104.9(3) . . ?
C029 S00K C025 101.6(3) . . ?
C03G S00L Ti05 93.9(2) . . ?
C03G S00L C03O 103.1(3) . . ?
C03O S00L Ti05 92.6(2) . . ?
C03T S00M Ti04 92.9(3) . . ?
C03T S00M C046 102.3(3) . . ?
C046 S00M Ti04 93.9(2) . . ?
C03E S00N Na1 101.7(2) . . ?
C03P S00N Na1 108.7(2) . . ?
C03P S00N C03E 98.6(3) . . ?
O01M S00O C02E 108.5(3) . . ?
O01M S00O C02P 104.8(3) . . ?
C02P S00O C02E 101.5(3) . . ?
C02Y S00P C039 101.5(3) . . ?
C048 S00Q C02S 100.1(4) . . ?
O027 S00R C03A 104.7(4) . . ?
O027 S00R C03F 113.8(3) . . ?
C03A S00R C03F 101.0(3) . . ?
O02O S00S C03R 110.9(4) . . ?
O02O S00S C040 105.1(4) . . ?
C03R S00S C040 101.8(4) . . ?
C028 S009 C02W 102.4(3) . . ?
Ti06 Na1 Ti04 59.68(7) . . ?
Ti08 Na1 Ti04 107.24(11) . . ?
Ti08 Na1 Ti06 58.87(8) . . ?
S00N Na1 Ti04 90.41(13) . . ?
S00N Na1 Ti06 135.61(16) . . ?
S00N Na1 Ti08 162.29(17) . . ?
O01G Na1 Ti04 123.70(14) . . ?
O01G Na1 Ti06 88.76(13) . . ?
O01G Na1 Ti08 30.84(9) . . ?
O01G Na1 S00N 135.41(17) . . ?
O01G Na1 O01K 150.3(2) . . ?
O01G Na1 O019 147.18(18) . . ?
O01K Na1 Ti04 74.76(14) . . ?
O01K Na1 Ti06 81.59(13) . . ?
O01K Na1 Ti08 127.44(17) . . ?
O01K Na1 S00N 57.83(12) . . ?
O012 Na1 Ti04 77.39(13) . . ?
O012 Na1 Ti06 30.33(9) . . ?
O012 Na1 Ti08 31.26(10) . . ?
O012 Na1 S00N 165.5(2) . . ?
O012 Na1 O01G 59.06(14) . . ?
O012 Na1 O01K 110.56(17) . . ?
O012 Na1 O019 108.01(17) . . ?
O019 Na1 Ti04 30.86(8) . . ?
O019 Na1 Ti06 86.27(13) . . ?
O019 Na1 Ti08 138.06(15) . . ?
O019 Na1 S00N 59.56(12) . . ?
O019 Na1 O01K 60.41(15) . . ?
Ti05 O00T Ti02 169.5(2) . . ?
Ti04 O00U Ti06 170.3(2) . . ?
Ti01 O00V Ti03 141.4(2) . . ?
Ti02 O00W Ti07 145.3(2) . . ?
Ti02 O00W Na01 98.45(17) . . ?
Ti07 O00W Na01 94.41(16) . . ?
Ti01 O00X Ti07 97.97(15) . . ?
Ti04 O00X Ti01 153.57(19) . . ?
Ti04 O00X Ti07 107.56(16) . . ?
C01Y O00Y Ti06 132.4(4) . . ?
C02B O01A Ti06 129.0(4) . . ?
Ti01 O01B Na01 108.69(19) . . ?
Ti07 O01B Ti01 101.41(15) . . ?
Ti07 O01B Na01 94.15(17) . . ?
C01V O01C Ti01 131.1(4) . . ?
C01T O01D Ti03 132.0(4) . . ?
Ti08 O01E Ti05 97.39(15) . . ?
C02L O01E Ti05 132.7(3) . . ?
C02L O01E Ti08 125.3(3) . . ?
C021 O01F Na01 132.5(3) . . ?
Ti03 O01G Na1 108.49(19) . . ?
Ti08 O01G Ti03 101.40(15) . . ?
Ti08 O01G Na1 94.07(17) . . ?
C02R O01H Ti07 139.3(4) . . ?
S00C O01I Ti02 121.7(3) . . ?
C033 O01J Ti08 138.5(4) . . ?
C02G O01K Na1 131.0(4) . . ?
Ti06 O01L Ti02 140.22(19) . . ?
S00O O01M Ti03 120.1(3) . . ?
S00G O01N Ti06 120.4(3) . . ?
S00K O01O Ti01 119.3(3) . . ?
C03U O01P H01P 109.5 . . ?
C031 O01Q H01Q 109.5 . . ?
Ti03 O010 Ti08 97.62(15) . . ?
Ti05 O010 Ti03 154.26(19) . . ?
Ti05 O010 Ti08 107.49(16) . . ?
C01U O011 Ti03 128.7(3) . . ?
Ti06 O012 Ti08 145.3(2) . . ?
Ti06 O012 Na1 97.34(18) . . ?
Ti08 O012 Na1 94.80(16) . . ?
C022 O013 Ti02 130.6(4) . . ?
C020 O014 Ti05 130.7(4) . . ?
Ti05 O015 Na01 97.66(16) . . ?
C02D O015 Ti05 130.1(4) . . ?
C02D O015 Na01 120.5(4) . . ?
C01X O016 Ti01 129.8(3) . . ?
Ti07 O017 Ti04 97.40(15) . . ?
C02A O017 Ti04 130.7(3) . . ?
C02A O017 Ti07 126.6(3) . . ?
C01Z O018 Ti04 130.5(4) . . ?
Ti04 O019 Na1 96.86(17) . . ?
C02J O019 Ti04 130.1(4) . . ?
C02J O019 Na1 121.4(4) . . ?
S00R O027 Ti07 119.9(4) . . ?
O01D C01T C02P 120.5(5) . . ?
O01D C01T C03J 123.5(6) . . ?
C03J C01T C02P 116.0(5) . . ?
O011 C01U C02E 122.7(5) . . ?
O011 C01U C028 120.6(5) . . ?
C02E C01U C028 116.7(5) . . ?
O01C C01V C02W 123.2(6) . . ?
O01C C01V C029 121.0(5) . . ?
C029 C01V C02W 115.8(5) . . ?
C02X C01W C02I 115.2(5) . . ?
O1 C01W C02I 122.2(5) . . ?
O1 C01W C02X 122.5(5) . . ?
O016 C01X C025 122.6(5) . . ?
O016 C01X C026 121.6(5) . . ?
C026 C01X C025 115.8(5) . . ?
O00Y C01Y C02Z 122.4(6) . . ?
O00Y C01Y C03B 120.7(5) . . ?
C02Z C01Y C03B 116.9(5) . . ?
O018 C01Z C02Y 120.3(6) . . ?
O018 C01Z C046 123.5(6) . . ?
C046 C01Z C02Y 116.2(6) . . ?
O017 C02A C03F 121.4(5) . . ?
O017 C02A C043 120.7(6) . . ?
C03F C02A C043 117.9(6) . . ?
O01A C02B C02C 121.9(5) . . ?
O01A C02B C02H 120.5(5) . . ?
C02H C02B C02C 117.6(5) . . ?
C02B C02C S00D 121.7(4) . . ?
C02B C02C C02Q 118.9(6) . . ?
C02Q C02C S00D 118.9(4) . . ?
O015 C02D C03O 121.8(6) . . ?
O015 C02D C030 120.5(6) . . ?
C03O C02D C030 117.7(6) . . ?
C01U C02E S00O 123.9(4) . . ?
C038 C02E S00O 114.2(5) . . ?
C038 C02E C01U 121.9(6) . . ?
C02U C02F H02F 119.6 . . ?
C023 C02F H02F 119.6 . . ?
C023 C02F C02U 120.8(6) . . ?
O01K C02G C02S 122.1(6) . . ?
O01K C02G C03P 119.3(5) . . ?
C03P C02G C02S 118.4(6) . . ?
C02B C02H S00G 117.3(4) . . ?
C02N C02H S00G 118.5(5) . . ?
C02N C02H C02B 123.7(6) . . ?
C01W C02I S00C 124.4(4) . . ?
C03S C02I S00C 114.4(5) . . ?
C03S C02I C01W 121.2(6) . . ?
O019 C02J C03E 121.0(7) . . ?
O019 C02J C03T 122.4(6) . . ?
C03T C02J C03E 116.5(6) . . ?
C020 C02K S00H 121.6(6) . . ?
C044 C02K S00H 120.1(5) . . ?
C044 C02K C020 118.2(7) . . ?
O01E C02L C03R 120.8(6) . . ?
O01E C02L C03V 120.2(6) . . ?
C03V C02L C03R 119.0(6) . . ?
C03I C02M S00J 122.8(5) . . ?
C03I C02M C021 118.3(6) . . ?
C021 C02M S00J 118.8(4) . . ?
C02H C02N H02N 120.3 . . ?
C02H C02N C02V 119.4(6) . . ?
C02V C02N H02N 120.3 . . ?
S00S O02O Ti08 123.7(5) . . ?
C01T C02P S00O 117.8(4) . . ?
C03W C02P S00O 119.7(6) . . ?
C03W C02P C01T 122.2(6) . . ?
C02C C02Q H02Q 118.4 . . ?
C02V C02Q C02C 123.1(6) . . ?
C02V C02Q H02Q 118.4 . . ?
O01H C02R C03A 121.8(5) . . ?
O01H C02R C03C 120.5(6) . . ?
C03A C02R C03C 117.8(6) . . ?
C02G C02S S00Q 119.0(5) . . ?
C049 C02S S00Q 121.0(5) . . ?
C049 C02S C02G 119.9(7) . . ?
C03H C02T H02T 117.7 . . ?
C03H C02T C028 124.6(6) . . ?
C028 C02T H02T 117.7 . . ?
C02F C02U C04K 120.9(6) . . ?
C036 C02U C02F 116.9(5) . . ?
C036 C02U C04K 122.2(6) . . ?
C02N C02V C9 119.5(6) . . ?
C02Q C02V C02N 117.0(5) . . ?
C02Q C02V C9 123.4(6) . . ?
C01V C02W S009 119.4(4) . . ?
C03L C02W S009 119.1(5) . . ?
C03L C02W C01V 121.3(6) . . ?
C01W C02X S00E 119.0(4) . . ?
C041 C02X S00E 118.9(5) . . ?
C041 C02X C01W 122.1(6) . . ?
C01Z C02Y S00P 120.5(5) . . ?
C03N C02Y S00P 119.5(6) . . ?
C03N C02Y C01Z 120.0(7) . . ?
C01Y C02Z S00G 124.6(4) . . ?
C01Y C02Z C04J 121.8(6) . . ?
C04J C02Z S00G 113.6(6) . . ?
C02R C03A S00R 118.9(5) . . ?
C02R C03A C04L 122.5(6) . . ?
C04L C03A S00R 118.6(6) . . ?
C01Y C03B S00I 119.8(4) . . ?
C04M C03B S00I 120.7(5) . . ?
C04M C03B C01Y 119.5(7) . . ?
C02R C03C S00E 119.6(5) . . ?
C053 C03C S00E 121.0(5) . . ?
C053 C03C C02R 119.3(7) . . ?
C03M C03D C04Q 119.6(9) . . ?
C04H C03D C03M 115.4(7) . . ?
C04H C03D C04Q 124.8(9) . . ?
C02J C03E S00N 122.3(5) . . ?
C02J C03E C050 120.1(8) . . ?
C050 C03E S00N 117.6(7) . . ?
C02A C03F S00R 124.3(5) . . ?
C02A C03F C045 121.9(6) . . ?
C045 C03F S00R 113.7(5) . . ?
C04C C03G S00L 120.9(6) . . ?
C04C C03G C020 121.4(7) . . ?
C020 C03G S00L 117.7(5) . . ?
C02T C03H C038 115.0(6) . . ?
C02T C03H C054 121.5(7) . . ?
C038 C03H C054 123.5(7) . . ?
C02M C03I H03I 118.0 . . ?
C02M C03I C04N 124.1(7) . . ?
C04N C03I H03I 118.0 . . ?
C01T C03J S00A 119.5(4) . . ?
C04A C03J S00A 120.3(5) . . ?
C04A C03J C01T 119.9(7) . . ?
C025 C03K H03K 119.5 . . ?
C025 C03K C042 121.1(7) . . ?
C042 C03K H03K 119.5 . . ?
C02W C03L H03L 118.9 . . ?
C02W C03L C04D 122.2(6) . . ?
C04D C03L H03L 118.9 . . ?
C03D C03M H03M 118.2 . . ?
C03D C03M C03V 123.7(7) . . ?
C03V C03M H03M 118.2 . . ?
C02Y C03N H03N 118.6 . . ?
C04S C03N C02Y 122.9(8) . . ?
C04S C03N H03N 118.6 . . ?
C02D C03O S00L 118.6(5) . . ?
C02D C03O C04Z 120.4(7) . . ?
C04Z C03O S00L 121.0(7) . . ?
C02G C03P S00N 121.3(5) . . ?
C02G C03P C65 120.3(6) . . ?
C65 C03P S00N 118.4(5) . . ?
C02L C03R S00S 125.3(5) . . ?
C02L C03R C04H 118.2(7) . . ?
C04H C03R S00S 116.4(6) . . ?
C02I C03S H03S 118.6 . . ?
C04E C03S C02I 122.8(6) . . ?
C04E C03S H03S 118.6 . . ?
C02J C03T S00M 117.5(5) . . ?
C056 C03T S00M 122.8(8) . . ?
C056 C03T C02J 119.6(8) . . ?
O01P C03U C039 123.8(6) . . ?
O01P C03U C048 117.1(7) . . ?
C039 C03U C048 119.0(6) . . ?
C02L C03V S00D 121.6(5) . . ?
C02L C03V C03M 118.8(7) . . ?
C03M C03V S00D 119.5(5) . . ?
C02P C03W H03W 119.9 . . ?
C04T C03W C02P 120.3(8) . . ?
C04T C03W H03W 119.9 . . ?
C04V C03X S00J 119.7(5) . . ?
C031 C03X S00J 121.2(5) . . ?
C031 C03X C04V 119.0(7) . . ?
C045 C03Y C04U 123.0(8) . . ?
C045 C03Y C047 116.9(7) . . ?
C047 C03Y C04U 119.9(8) . . ?
C05B C03Z S00I 119.6(6) . . ?
C05B C03Z C033 119.9(8) . . ?
C033 C03Z S00I 120.3(5) . . ?
C03J C04A H04A 118.3 . . ?
C04T C04A C03J 123.4(7) . . ?
C04T C04A H04A 118.3 . . ?
C04W C04B H04B 117.5 . . ?
C04W C04B C030 124.9(8) . . ?
C030 C04B H04B 117.5 . . ?
C03G C04C H04C 118.4 . . ?
C03G C04C C04P 123.3(8) . . ?
C04P C04C H04C 118.4 . . ?
C03L C04D C81 120.7(8) . . ?
C035 C04D C03L 117.6(6) . . ?
C035 C04D C81 121.7(9) . . ?
C03S C04E C40 121.7(7) . . ?
C041 C04E C03S 116.0(5) . . ?
C041 C04E C40 122.3(7) . . ?
C04N C04F H04F 119.1 . . ?
C04N C04F C032 121.9(7) . . ?
C032 C04F H04F 119.1 . . ?
C034 C04G H04G 118.0 . . ?
C059 C04G H04G 118.0 . . ?
C059 C04G C034 124.0(8) . . ?
C03D C04H C03R 124.6(8) . . ?
C03D C04H H04H 117.7 . . ?
C03R C04H H04H 117.7 . . ?
C02Z C04J H04J 119.9 . . ?
C051 C04J C02Z 120.1(7) . . ?
C051 C04J H04J 119.9 . . ?
C02U C04K C06E 109.0(7) . . ?
C05G C04K C02U 114.8(7) . . ?
C05G C04K C06E 112.8(8) . . ?
C05G C04K C070 106.7(10) . . ?
C070 C04K C02U 106.7(7) . . ?
C070 C04K C06E 106.3(9) . . ?
C03A C04L H04L 120.0 . . ?
C03A C04L C058 120.1(8) . . ?
C058 C04L H04L 120.0 . . ?
C03B C04M H04M 118.3 . . ?
C03B C04M C051 123.5(7) . . ?
C051 C04M H04M 118.3 . . ?
C03I C04N C8 120.9(8) . . ?
C04F C04N C03I 116.2(6) . . ?
C04F C04N C8 122.8(8) . . ?
C04S C04O H04O 119.7 . . ?
C046 C04O H04O 119.7 . . ?
C046 C04O C04S 120.7(8) . . ?
C04C C04P C05H 127.7(9) . . ?
C04C C04P C044 114.9(7) . . ?
C044 C04P C05H 117.4(8) . . ?
C03D C04Q C05Q 109.6(8) . . ?
C03D C04Q C05R 113.2(10) . . ?
C03D C04Q C068 109.1(8) . . ?
C05R C04Q C05Q 108.4(9) . . ?
C05R C04Q C068 112.1(11) . . ?
C068 C04Q C05Q 104.1(9) . . ?
C03N C04S C04O 117.1(8) . . ?
C03N C04S C05U 122.6(9) . . ?
C04O C04S C05U 120.2(9) . . ?
C03W C04T C16 121.4(9) . . ?
C04A C04T C03W 117.7(6) . . ?
C04A C04T C16 120.9(8) . . ?
C03Y C04U C05A 108.4(7) . . ?
C03Y C04U C05I 110.7(9) . . ?
C03Y C04U C067 110.5(7) . . ?
C05I C04U C05A 106.2(8) . . ?
C067 C04U C05A 109.6(9) . . ?
C067 C04U C05I 111.3(10) . . ?
C03X C04V H04V 118.3 . . ?
C059 C04V C03X 123.4(7) . . ?
C059 C04V H04V 118.3 . . ?
C04B C04W C04Z 116.0(7) . . ?
C04B C04W C53 124.7(11) . . ?
C04Z C04W C53 119.2(11) . . ?
C05S C04X H04X 117.3 . . ?
C05S C04X C048 125.4(7) . . ?
C048 C04X H04X 117.3 . . ?
C05S C04Y H04Y 118.4 . . ?
C05S C04Y C039 123.2(8) . . ?
C039 C04Y H04Y 118.4 . . ?
C03O C04Z H04Z 119.0 . . ?
C04W C04Z C03O 122.0(9) . . ?
C04W C04Z H04Z 119.0 . . ?
C04U C05A H05A 109.6 . . ?
C04U C05A H05B 109.6 . . ?
C04U C05A H05C 109.3 . . ?
H05A C05A H05B 109.5 . . ?
H05A C05A H05C 109.5 . . ?
H05B C05A H05C 109.5 . . ?
C03Z C05B H05D 120.4 . . ?
C03Z C05B C064 119.2(8) . . ?
C064 C05B H05D 120.4 . . ?
C050 C05E C27 119.6(12) . . ?
C050 C05E C056 114.5(8) . . ?
C056 C05E C27 126.0(13) . . ?
C04K C05G H05E 109.5 . . ?
C04K C05G H05F 108.3 . . ?
C04K C05G H05G 110.5 . . ?
H05E C05G H05F 109.5 . . ?
H05E C05G H05G 109.5 . . ?
H05F C05G H05G 109.5 . . ?
C04P C05H C06D 109.1(9) . . ?
C062 C05H C04P 109.1(9) . . ?
C062 C05H C06D 103.7(10) . . ?
C062 C05H C069 111.3(10) . . ?
C069 C05H C04P 112.4(7) . . ?
C069 C05H C06D 110.9(10) . . ?
C04U C05I H05H 109.8 . . ?
C04U C05I H05I 109.3 . . ?
C04U C05I H05J 109.4 . . ?
H05H C05I H05I 109.4 . . ?
H05H C05I H05J 109.5 . . ?
H05I C05I H05J 109.4 . . ?
C1 C7 C5 109.1(11) . . ?
C1 C7 C052 111.9(12) . . ?
C1 C7 C3 113.9(14) . . ?
C5 C7 C052 105.3(10) . . ?
C5 C7 C3 104.9(13) . . ?
C052 C7 C3 111.2(8) . . ?
C052 C7 C4 99(3) . . ?
C052 C7 C6 125(3) . . ?
C2 C7 C052 104(3) . . ?
C2 C7 C4 79(5) . . ?
C2 C7 C6 108(5) . . ?
C6 C7 C4 129(4) . . ?
C040 C05O H05O 120.6 . . ?
C064 C05O H05O 120.6 . . ?
C064 C05O C040 118.7(10) . . ?
C04Q C05Q H05K 110.0 . . ?
C04Q C05Q H05L 109.4 . . ?
C04Q C05Q H05M 109.0 . . ?
H05K C05Q H05L 109.5 . . ?
H05K C05Q H05M 109.5 . . ?
H05L C05Q H05M 109.5 . . ?
C04Q C05R H05N 109.8 . . ?
C04Q C05R H05P 109.6 . . ?
C04Q C05R H05Q 109.0 . . ?
H05N C05R H05P 109.5 . . ?
H05N C05R H05Q 109.4 . . ?
H05P C05R H05Q 109.5 . . ?
C04X C05S C92 121.1(8) . . ?
C04Y C05S C04X 114.4(7) . . ?
C04Y C05S C92 124.3(9) . . ?
H05R C05T H05S 109.5 . . ?
H05R C05T H05T 109.4 . . ?
H05S C05T H05T 109.5 . . ?
C05U C05T H05R 109.1 . . ?
C05U C05T H05S 109.9 . . ?
C05U C05T H05T 109.4 . . ?
C04S C05U C05Z 109.9(9) . . ?
C05T C05U C04S 109.3(8) . . ?
C05T C05U C05Z 109.3(9) . . ?
C063 C05U C04S 114.8(9) . . ?
C063 C05U C05T 105.4(9) . . ?
C063 C05U C05Z 107.9(10) . . ?
H05U C05W H05V 109.5 . . ?
H05U C05W H05W 109.4 . . ?
H05V C05W H05W 109.5 . . ?
C054 C05W H05U 110.4 . . ?
C054 C05W H05V 109.5 . . ?
C054 C05W H05W 108.5 . . ?
H05X C05X H05Y 109.5 . . ?
H05X C05X H 109.5 . . ?
H05Y C05X H 109.5 . . ?
C054 C05X H05X 108.4 . . ?
C054 C05X H05Y 109.6 . . ?
C054 C05X H 110.5 . . ?
H05Z C05Y HA 109.5 . . ?
H05Z C05Y HB 109.5 . . ?
HA C05Y HB 109.4 . . ?
C057 C05Y H05Z 110.5 . . ?
C057 C05Y HA 108.3 . . ?
C057 C05Y HB 109.6 . . ?
C05U C05Z H05 108.6 . . ?
C05U C05Z HC 110.2 . . ?
C05U C05Z HD 109.7 . . ?
H05 C05Z HC 109.5 . . ?
H05 C05Z HD 109.5 . . ?
HC C05Z HD 109.5 . . ?
H06A C06B H06B 109.5 . . ?
H06A C06B H06C 109.5 . . ?
H06B C06B H06C 109.5 . . ?
C054 C06B H06A 108.4 . . ?
C054 C06B H06B 109.8 . . ?
C054 C06B H06C 110.2 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C16 C85 H85A 108.1 . . ?
C16 C85 H85B 110.3 . . ?
C16 C85 H85C 110.0 . . ?
C05H C06D H06D 109.3 . . ?
C05H C06D H06E 109.2 . . ?
C05H C06D H06F 109.9 . . ?
H06D C06D H06E 109.4 . . ?
H06D C06D H06F 109.5 . . ?
H06E C06D H06F 109.5 . . ?
C04K C06E H06G 110.5 . . ?
C04K C06E H06H 109.3 . . ?
C04K C06E H06I 108.6 . . ?
H06G C06E H06H 109.5 . . ?
H06G C06E H06I 109.5 . . ?
H06H C06E H06I 109.5 . . ?
H06J C06G H06K 109.4 . . ?
H06J C06G H06L 109.5 . . ?
H06K C06G H06L 109.5 . . ?
C057 C06G H06J 108.4 . . ?
C057 C06G H06K 110.2 . . ?
C057 C06G H06L 109.8 . . ?
C7 C1 H1A 107.0 . . ?
C7 C1 H1B 111.3 . . ?
C7 C1 H1C 110.1 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C16 C83 H83A 109.0 . . ?
C16 C83 H83B 104.5 . . ?
C16 C83 H83C 114.7 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.4 . . ?
H91B C91 H91C 109.5 . . ?
C92 C91 H91A 107.8 . . ?
C92 C91 H91B 111.5 . . ?
C92 C91 H91C 109.2 . . ?
C7 C5 H5A 110.3 . . ?
C7 C5 H5B 110.2 . . ?
C7 C5 H5C 107.9 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C05S C92 C89 103.2(11) . . ?
C05S C92 C90 87(2) . . ?
C91 C92 C05S 111.7(11) . . ?
C91 C92 C89 104.7(15) . . ?
C86 C92 C05S 112.8(12) . . ?
C86 C92 C91 115.7(15) . . ?
C86 C92 C89 107.4(13) . . ?
C77 C92 C05S 111(3) . . ?
C77 C92 C90 98(4) . . ?
C88 C92 C05S 117(3) . . ?
C88 C92 C77 131(4) . . ?
C88 C92 C90 93.0(15) . . ?
C04D C81 C75 105.9(11) . . ?
C04D C81 C73 105.9(13) . . ?
C04D C81 C78 108.7(11) . . ?
C74 C81 C04D 110.2(7) . . ?
C74 C81 C75 84.5(12) . . ?
C79 C81 C04D 115.6(10) . . ?
C79 C81 C75 93.7(14) . . ?
C79 C81 C74 132.7(13) . . ?
C78 C81 C73 124.7(18) . . ?
C80 C81 C04D 111.2(16) . . ?
C80 C81 C73 98(2) . . ?
C80 C81 C78 107(2) . . ?
C92 C86 H86A 111.6 . . ?
C92 C86 H86B 108.9 . . ?
C92 C86 H86C 107.9 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C02V C9 C55 99.4(8) . . ?
C02V C9 C58 117.1(9) . . ?
C02V C9 C57 113.4(10) . . ?
C02V C9 C59 103.5(10) . . ?
C58 C9 C55 104.5(12) . . ?
C60 C9 C02V 115.6(12) . . ?
C60 C9 C55 98.3(13) . . ?
C60 C9 C58 117.0(13) . . ?
C57 C9 C59 106.5(15) . . ?
C63 C9 C02V 116.6(16) . . ?
C63 C9 C57 100.7(17) . . ?
C63 C9 C59 116.2(18) . . ?
C051 C12 C62 109.1(10) . . ?
C051 C12 C18 104.1(12) . . ?
C24 C12 C051 113.3(11) . . ?
C24 C12 C62 111.8(15) . . ?
C87 C12 C051 110.4(13) . . ?
C87 C12 C24 105.2(14) . . ?
C87 C12 C62 106.9(15) . . ?
C61 C12 C051 101.4(17) . . ?
C61 C12 C18 89.1(11) . . ?
C64 C12 C051 114.8(15) . . ?
C64 C12 C61 92(3) . . ?
C64 C12 C18 139.9(19) . . ?
O014 C020 C02K 119.1(6) . . ?
O014 C020 C03G 121.9(6) . . ?
C03G C020 C02K 119.1(6) . . ?
O01F C021 C02M 122.6(5) . . ?
O01F C021 C032 119.0(5) . . ?
C032 C021 C02M 118.4(5) . . ?
O013 C022 C023 119.8(5) . . ?
O013 C022 C024 122.6(5) . . ?
C024 C022 C023 117.6(5) . . ?
C02F C023 S00C 120.1(5) . . ?
C02F C023 C022 121.7(6) . . ?
C022 C023 S00C 117.9(4) . . ?
C022 C024 S00B 119.0(4) . . ?
C036 C024 S00B 121.3(4) . . ?
C036 C024 C022 119.2(6) . . ?
C01X C025 S00K 123.8(4) . . ?
C03K C025 S00K 112.6(5) . . ?
C03K C025 C01X 123.5(6) . . ?
C01X C026 S00A 120.6(4) . . ?
C01X C026 C037 120.5(6) . . ?
C037 C026 S00A 118.9(5) . . ?
C05E C27 C23 112.6(14) . . ?
C05E C27 C25 115.9(16) . . ?
C13 C27 C05E 106.1(14) . . ?
C13 C27 C23 100.1(19) . . ?
C22 C27 C05E 114.7(16) . . ?
C22 C27 C13 109(3) . . ?
C22 C27 C23 113.3(19) . . ?
C21 C27 C05E 112.6(17) . . ?
C21 C27 C25 107(2) . . ?
C26 C27 C05E 99.5(14) . . ?
C26 C27 C21 89(3) . . ?
C26 C27 C25 130(3) . . ?
C01U C028 S009 121.0(4) . . ?
C02T C028 S009 120.1(5) . . ?
C02T C028 C01U 118.9(6) . . ?
C01V C029 S00K 118.4(4) . . ?
C01V C029 C035 122.8(6) . . ?
C035 C029 S00K 118.5(6) . . ?
C02D C030 S00F 123.0(5) . . ?
C04B C030 S00F 118.2(6) . . ?
C04B C030 C02D 118.9(7) . . ?
O01Q C031 C03X 116.0(6) . . ?
O01Q C031 C034 125.4(5) . . ?
C034 C031 C03X 118.5(5) . . ?
C04F C032 S00F 118.0(5) . . ?
C021 C032 S00F 121.0(5) . . ?
C021 C032 C04F 120.9(6) . . ?
C059 C33 C10 110.5(10) . . ?
C059 C33 C29 120(2) . . ?
C28 C33 C059 109.4(13) . . ?
C28 C33 C10 107.5(16) . . ?
C28 C33 C31 95.5(14) . . ?
C31 C33 C059 107.1(12) . . ?
C31 C33 C10 125.2(17) . . ?
C30 C33 C059 119(3) . . ?
C30 C33 C29 106(4) . . ?
C30 C33 C32 117(3) . . ?
C32 C33 C059 99.6(18) . . ?
C32 C33 C29 91.3(13) . . ?
O01J C033 C03Z 119.8(7) . . ?
O01J C033 C040 121.7(6) . . ?
C040 C033 C03Z 118.5(6) . . ?
C04G C034 S00H 120.5(6) . . ?
C031 C034 S00H 120.4(4) . . ?
C031 C034 C04G 119.0(6) . . ?
C04D C035 C029 119.8(7) . . ?
C04D C035 H035 120.1 . . ?
C029 C035 H035 120.1 . . ?
C02U C036 H036 118.5 . . ?
C024 C036 C02U 123.1(6) . . ?
C024 C036 H036 118.5 . . ?
C026 C037 H037 118.5 . . ?
C026 C037 C042 123.1(6) . . ?
C042 C037 H037 118.5 . . ?
C02E C038 C03H 122.8(7) . . ?
C02E C038 H038 118.6 . . ?
C03H C038 H038 118.6 . . ?
C03U C039 S00P 122.1(5) . . ?
C03U C039 C04Y 120.7(6) . . ?
C04Y C039 S00P 117.1(6) . . ?
C35 C40 C04E 108.4(9) . . ?
C37 C40 C04E 115.1(10) . . ?
C37 C40 C35 105.1(14) . . ?
C37 C40 C38 110.6(19) . . ?
C38 C40 C04E 103.5(12) . . ?
C38 C40 C35 114.5(16) . . ?
C34 C40 C04E 103.7(11) . . ?
C36 C40 C04E 105.5(10) . . ?
C36 C40 C34 86.3(16) . . ?
C39 C40 C04E 114.7(11) . . ?
C39 C40 C34 101.8(18) . . ?
C39 C40 C36 135.3(14) . . ?
C05O C040 S00S 120.4(8) . . ?
C033 C040 S00S 117.5(5) . . ?
C033 C040 C05O 122.1(8) . . ?
C02X C041 C04E 122.7(7) . . ?
C02X C041 H041 118.7 . . ?
C04E C041 H041 118.7 . . ?
C03K C042 C037 115.8(6) . . ?
C03K C042 C057 124.5(7) . . ?
C037 C042 C057 119.7(7) . . ?
C02A C043 S00B 122.4(5) . . ?
C047 C043 S00B 118.5(5) . . ?
C047 C043 C02A 119.1(7) . . ?
C02K C044 C04P 123.1(7) . . ?
C02K C044 H044 118.4 . . ?
C04P C044 H044 118.4 . . ?
C03F C045 H045 119.6 . . ?
C03Y C045 C03F 120.8(7) . . ?
C03Y C045 H045 119.6 . . ?
C01Z C046 S00M 116.1(5) . . ?
C04O C046 S00M 120.7(6) . . ?
C04O C046 C01Z 123.1(7) . . ?
C03Y C047 H047 118.6 . . ?
C043 C047 C03Y 122.9(7) . . ?
C043 C047 H047 118.6 . . ?
C058 C48 C43 108.7(12) . . ?
C058 C48 C56 95.9(14) . . ?
C41 C48 C058 113.3(11) . . ?
C41 C48 C43 116.3(16) . . ?
C42 C48 C058 106.7(16) . . ?
C42 C48 C41 106.3(16) . . ?
C42 C48 C43 104.7(17) . . ?
C46 C48 C058 112.5(18) . . ?
C46 C48 C47 134(2) . . ?
C46 C48 C56 87.6(12) . . ?
C47 C48 C058 112.6(15) . . ?
C47 C48 C56 82(2) . . ?
C03U C048 S00Q 122.0(5) . . ?
C04X C048 S00Q 120.9(5) . . ?
C04X C048 C03U 117.1(7) . . ?
C02S C049 H049 118.8 . . ?
C02S C049 C052 122.5(7) . . ?
C052 C049 H049 118.8 . . ?
C03E C050 H050 118.0 . . ?
C05E C050 C03E 124.0(9) . . ?
C05E C050 H050 118.0 . . ?
C04J C051 C12 122.2(8) . . ?
C04M C051 C04J 118.2(6) . . ?
C04M C051 C12 119.5(8) . . ?
C049 C052 C7 119.9(7) . . ?
C65 C052 C7 124.4(8) . . ?
C65 C052 C049 115.6(7) . . ?
C03C C053 H053 118.8 . . ?
C058 C053 C03C 122.5(7) . . ?
C058 C053 H053 118.8 . . ?
C04W C53 C11 109.5(12) . . ?
C04W C53 C49 104.2(14) . . ?
C50 C53 C04W 106.4(13) . . ?
C50 C53 C11 103.5(18) . . ?
C51 C53 C04W 110.6(15) . . ?
C51 C53 C11 106.7(16) . . ?
C51 C53 C50 120(2) . . ?
C52 C53 C04W 112.6(18) . . ?
C52 C53 C49 116(2) . . ?
C52 C53 C54 116(2) . . ?
C54 C53 C04W 113.2(16) . . ?
C54 C53 C49 92(2) . . ?
C03H C054 C05W 108.7(7) . . ?
C03H C054 C06B 111.0(7) . . ?
C05W C054 C06B 106.6(8) . . ?
C05X C054 C03H 109.4(6) . . ?
C05X C054 C05W 113.8(8) . . ?
C05X C054 C06B 107.3(9) . . ?
C03T C056 H056 117.5 . . ?
C05E C056 C03T 125.0(10) . . ?
C05E C056 H056 117.5 . . ?
C05Y C057 C042 108.6(6) . . ?
C06G C057 C05Y 109.8(9) . . ?
C06G C057 C042 111.5(7) . . ?
C06G C057 C066 107.1(8) . . ?
C066 C057 C05Y 110.0(9) . . ?
C066 C057 C042 109.9(7) . . ?
C04L C058 C48 119.2(9) . . ?
C053 C058 C04L 117.6(7) . . ?
C053 C058 C48 123.1(8) . . ?
C04G C059 C33 122.9(9) . . ?
C04V C059 C04G 115.9(7) . . ?
C04V C059 C33 120.8(8) . . ?
C05H C062 H06M 110.3 . . ?
C05H C062 H06N 109.1 . . ?
C05H C062 H06O 109.0 . . ?
H06M C062 H06N 109.5 . . ?
H06M C062 H06O 109.5 . . ?
H06N C062 H06O 109.5 . . ?
C05U C063 H06P 109.7 . . ?
C05U C063 H06Q 108.9 . . ?
C05U C063 H06R 109.8 . . ?
H06P C063 H06Q 109.4 . . ?
H06P C063 H06R 109.5 . . ?
H06Q C063 H06R 109.5 . . ?
C05B C064 C72 120.8(11) . . ?
C05O C064 C05B 120.9(8) . . ?
C05O C064 C72 118.0(11) . . ?
C04N C8 C19 109.9(9) . . ?
C04N C8 C15 105.7(12) . . ?
C04N C8 C20 100.5(18) . . ?
C14 C8 C04N 105.8(11) . . ?
C14 C8 C19 87.2(12) . . ?
C17 C8 C04N 113.0(9) . . ?
C17 C8 C14 106.9(10) . . ?
C17 C8 C19 128.4(12) . . ?
C15 C8 C20 94(2) . . ?
C76 C8 C04N 102.0(19) . . ?
C76 C8 C15 152(2) . . ?
C76 C8 C20 85.5(12) . . ?
C04T C16 C45 107.3(11) . . ?
C04T C16 C84 105.4(13) . . ?
C04T C16 C44 107.7(16) . . ?
C85 C16 C04T 112.0(7) . . ?
C85 C16 C45 100.0(12) . . ?
C83 C16 C04T 113.6(10) . . ?
C83 C16 C85 126.0(12) . . ?
C83 C16 C45 92.7(14) . . ?
C84 C16 C44 134(2) . . ?
C82 C16 C04T 103.5(19) . . ?
C82 C16 C84 105.4(14) . . ?
C82 C16 C44 97(2) . . ?
C057 C066 H06S 110.1 . . ?
C057 C066 H06T 108.1 . . ?
C057 C066 H06U 110.3 . . ?
H06S C066 H06T 109.4 . . ?
H06S C066 H06U 109.5 . . ?
H06T C066 H06U 109.5 . . ?
C04U C067 H06V 109.7 . . ?
C04U C067 H06W 109.5 . . ?
C04U C067 H06X 109.2 . . ?
H06V C067 H06W 109.5 . . ?
H06V C067 H06X 109.5 . . ?
H06W C067 H06X 109.5 . . ?
C04Q C068 H06Y 109.4 . . ?
C04Q C068 HE 109.3 . . ?
C04Q C068 HF 109.6 . . ?
H06Y C068 HE 109.5 . . ?
H06Y C068 HF 109.5 . . ?
HE C068 HF 109.5 . . ?
C05H C069 H06Z 109.2 . . ?
C05H C069 HG 108.7 . . ?
H06Z C069 HG 109.5 . . ?
C04K C070 H07A 109.4 . . ?
C04K C070 H07B 110.1 . . ?
C04K C070 H07C 108.9 . . ?
H07A C070 H07B 109.5 . . ?
H07A C070 H07C 109.5 . . ?
H07B C070 H07C 109.5 . . ?
C7 C3 H3A 110.3 . . ?
C7 C3 H3B 108.5 . . ?
C7 C3 H3C 109.6 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C064 C72 C68 106.0(14) . . ?
C064 C72 C69 107.1(16) . . ?
C66 C72 C064 95.7(15) . . ?
C66 C72 C68 90.9(17) . . ?
C70 C72 C064 112.9(14) . . ?
C70 C72 C66 113(2) . . ?
C70 C72 C68 131.3(17) . . ?
C67 C72 C064 110(2) . . ?
C67 C72 C69 89.1(11) . . ?
C71 C72 C064 116(2) . . ?
C71 C72 C67 98.3(12) . . ?
C71 C72 C69 130(3) . . ?
C92 C89 H89A 113.7 . . ?
C92 C89 H89B 107.0 . . ?
C92 C89 H89C 107.6 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.4 . . ?
H89B C89 H89C 109.5 . . ?
C16 C45 H45A 109.3 . . ?
C16 C45 H45B 109.3 . . ?
C16 C45 H45C 109.7 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C81 C75 H75A 110.5 . . ?
C81 C75 H75B 108.8 . . ?
C81 C75 H75C 109.0 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C81 C74 H74A 109.7 . . ?
C81 C74 H74B 109.4 . . ?
C81 C74 H74C 109.3 . . ?
H74A C74 H74B 109.4 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C81 C79 H79A 114.5 . . ?
C81 C79 H79B 105.7 . . ?
C81 C79 H79C 108.1 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C33 C10 H10A 110.4 . . ?
C33 C10 H10B 108.6 . . ?
C33 C10 H10C 109.3 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.4 . . ?
C53 C11 H11A 110.8 . . ?
C53 C11 H11B 108.3 . . ?
C53 C11 H11C 109.4 . . ?
H11A C11 H11B 109.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.4 . . ?
C27 C13 H13A 110.2 . . ?
C27 C13 H13B 109.9 . . ?
C27 C13 H13C 108.4 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.4 . . ?
C12 C24 H24A 109.1 . . ?
C12 C24 H24B 111.7 . . ?
C12 C24 H24C 107.6 . . ?
H24A C24 H24B 109.4 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C62 H62A 107.4 . . ?
C12 C62 H62B 109.1 . . ?
C12 C62 H62C 111.9 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.4 . . ?
C12 C87 H87A 96.8 . . ?
C12 C87 H87B 112.2 . . ?
C12 C87 H87C 118.6 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.4 . . ?
C27 C22 H22A 110.0 . . ?
C27 C22 H22B 110.4 . . ?
C27 C22 H22C 108.1 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.4 . . ?
H22B C22 H22C 109.5 . . ?
C27 C23 H23A 109.6 . . ?
C27 C23 H23B 107.0 . . ?
C27 C23 H23C 111.7 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 C28 H28A 108.2 . . ?
C33 C28 H28B 110.8 . . ?
C33 C28 H28C 109.4 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C31 H31A 110.5 . . ?
C33 C31 H31B 107.7 . . ?
C33 C31 H31C 110.2 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C40 C35 H35A 111.4 . . ?
C40 C35 H35B 108.3 . . ?
C40 C35 H35C 108.7 . . ?
H35A C35 H35B 109.4 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 C37 H37A 109.2 . . ?
C40 C37 H37B 107.4 . . ?
C40 C37 H37C 111.8 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 H38A 110.2 . . ?
C40 C38 H38B 110.3 . . ?
C40 C38 H38C 107.8 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C48 C41 H41A 111.3 . . ?
C48 C41 H41B 111.0 . . ?
C48 C41 H41C 106.1 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.4 . . ?
H41B C41 H41C 109.5 . . ?
C48 C42 H42A 108.6 . . ?
C48 C42 H42B 109.2 . . ?
C48 C42 H42C 110.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.4 . . ?
C48 C43 H43A 107.4 . . ?
C48 C43 H43B 109.0 . . ?
C48 C43 H43C 112.0 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.4 . . ?
H43B C43 H43C 109.5 . . ?
C53 C50 H50A 108.9 . . ?
C53 C50 H50B 108.6 . . ?
C53 C50 H50C 111.0 . . ?
H50A C50 H50B 109.4 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.4 . . ?
C53 C51 H51A 110.8 . . ?
C53 C51 H51B 107.0 . . ?
C53 C51 H51C 110.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C9 C55 H55A 110.6 . . ?
C9 C55 H55B 108.9 . . ?
C9 C55 H55C 108.9 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C9 C58 H58A 105.7 . . ?
C9 C58 H58B 112.1 . . ?
C9 C58 H58C 110.7 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.4 . . ?
H58B C58 H58C 109.4 . . ?
C9 C60 H60A 108.1 . . ?
C9 C60 H60B 111.7 . . ?
C9 C60 H60C 108.7 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.4 . . ?
C8 C14 H14A 110.6 . . ?
C8 C14 H14B 108.8 . . ?
C8 C14 H14C 109.0 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C17 H17A 110.3 . . ?
C8 C17 H17B 109.0 . . ?
C8 C17 H17C 109.1 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C19 H19A 110.2 . . ?
C8 C19 H19B 109.2 . . ?
C8 C19 H19C 109.0 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C72 C66 H66A 109.2 . . ?
C72 C66 H66B 107.6 . . ?
C72 C66 H66C 111.6 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C68 H68A 105.9 . . ?
C72 C68 H68B 104.6 . . ?
C72 C68 H68C 117.7 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.4 . . ?
C72 C70 H70A 121.0 . . ?
C72 C70 H70B 109.7 . . ?
C72 C70 H70C 96.7 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.4 . . ?
H70B C70 H70C 109.5 . . ?
C81 C73 H73A 109.7 . . ?
C81 C73 H73B 113.4 . . ?
C81 C73 H73C 105.3 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C81 C78 H78A 108.8 . . ?
C81 C78 H78B 110.1 . . ?
C81 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C81 C80 H80A 114.5 . . ?
C81 C80 H80B 106.3 . . ?
C81 C80 H80C 107.5 . . ?
H80A C80 H80B 109.4 . . ?
H80A C80 H80C 109.4 . . ?
H80B C80 H80C 109.5 . . ?
C8 C15 H15A 109.7 . . ?
C8 C15 H15B 108.7 . . ?
C8 C15 H15C 110.0 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.4 . . ?
C8 C76 H76A 107.5 . . ?
C8 C76 H76B 111.7 . . ?
C8 C76 H76C 109.2 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C12 C61 H61A 112.2 . . ?
C12 C61 H61B 98.7 . . ?
C12 C61 H61C 116.8 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C12 C64 H64A 97.4 . . ?
C12 C64 H64B 108.2 . . ?
C12 C64 H64C 121.9 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C12 C18 H18A 103.6 . . ?
C12 C18 H18B 107.5 . . ?
C12 C18 H18C 117.1 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C21 H21A 108.0 . . ?
C27 C21 H21B 112.8 . . ?
C27 C21 H21C 107.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C20 H20A 112.0 . . ?
C8 C20 H20B 107.4 . . ?
C8 C20 H20C 109.0 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 106.6 . . ?
C27 C25 H25C 112.3 . . ?
H25A C25 H25B 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 114.2 . . ?
C27 C26 H26B 111.2 . . ?
C27 C26 H26C 102.7 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 C29 H29A 112.5 . . ?
C33 C29 H29B 108.4 . . ?
C33 C29 H29C 107.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.4 . . ?
C33 C30 H30A 101.1 . . ?
C33 C30 H30B 102.9 . . ?
C33 C30 H30C 123.6 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 105.6 . . ?
C33 C32 H32C 112.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.4 . . ?
C40 C34 H34A 110.5 . . ?
C40 C34 H34B 105.9 . . ?
C40 C34 H34C 111.9 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C36 H36A 108.8 . . ?
C40 C36 H36B 113.7 . . ?
C40 C36 H36C 105.9 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.4 . . ?
H36B C36 H36C 109.5 . . ?
C40 C39 H39A 108.1 . . ?
C40 C39 H39B 111.6 . . ?
C40 C39 H39C 108.7 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C48 C46 H46A 106.2 . . ?
C48 C46 H46B 111.5 . . ?
C48 C46 H46C 110.6 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 104.5 . . ?
C48 C47 H47B 113.6 . . ?
C48 C47 H47C 110.2 . . ?
H47A C47 H47B 109.4 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.4 . . ?
C53 C49 H49A 110.2 . . ?
C53 C49 H49B 110.3 . . ?
C53 C49 H49C 108.0 . . ?
H49A C49 H49B 109.4 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 110.5 . . ?
C53 C52 H52C 108.4 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.6 . . ?
C53 C54 H54A 107.4 . . ?
C53 C54 H54B 107.5 . . ?
C53 C54 H54C 113.3 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C56 H56A 109.4 . . ?
C48 C56 H56B 108.2 . . ?
C48 C56 H56C 110.9 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C9 C57 H57A 110.0 . . ?
C9 C57 H57B 111.7 . . ?
C9 C57 H57C 106.7 . . ?
H57A C57 H57B 109.4 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C9 C59 H59A 108.6 . . ?
C9 C59 H59B 110.5 . . ?
C9 C59 H59C 109.3 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C9 C63 H63A 106.8 . . ?
C9 C63 H63B 110.1 . . ?
C9 C63 H63C 111.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C72 C67 H67A 109.5 . . ?
C72 C67 H67B 109.5 . . ?
C72 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C69 H69A 109.6 . . ?
C72 C69 H69B 109.1 . . ?
C72 C69 H69C 109.7 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C71 H71A 118.6 . . ?
C72 C71 H71B 91.1 . . ?
C72 C71 H71C 116.8 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.4 . . ?
H71B C71 H71C 109.5 . . ?
Ti02 Na01 Ti05 59.38(7) . . ?
Ti07 Na01 Ti02 58.87(7) . . ?
Ti07 Na01 Ti05 106.66(11) . . ?
S00F Na01 Ti02 134.39(15) . . ?
S00F Na01 Ti05 90.31(13) . . ?
S00F Na01 Ti07 163.03(17) . . ?
O00W Na01 Ti02 30.00(8) . . ?
O00W Na01 Ti05 76.65(13) . . ?
O00W Na01 Ti07 31.54(9) . . ?
O00W Na01 S00F 164.0(2) . . ?
O00W Na01 O01B 59.33(13) . . ?
O00W Na01 O01F 109.21(17) . . ?
O00W Na01 O015 106.99(17) . . ?
O01B Na01 Ti02 88.72(13) . . ?
O01B Na01 Ti05 123.01(14) . . ?
O01B Na01 Ti07 30.80(9) . . ?
O01B Na01 S00F 136.62(17) . . ?
O01B Na01 O01F 148.8(2) . . ?
O01B Na01 O015 146.62(18) . . ?
O01F Na01 Ti02 80.76(12) . . ?
O01F Na01 Ti05 76.06(14) . . ?
O01F Na01 Ti07 125.95(16) . . ?
O01F Na01 S00F 57.87(11) . . ?
O01F Na01 O015 62.08(15) . . ?
O015 Na01 Ti02 85.58(13) . . ?
O015 Na01 Ti05 30.61(8) . . ?
O015 Na01 Ti07 137.25(15) . . ?
O015 Na01 S00F 59.71(12) . . ?
C16 C84 H84A 109.9 . . ?
C16 C84 H84B 110.0 . . ?
C16 C84 H84C 108.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.4 . . ?
C16 C82 H82A 111.6 . . ?
C16 C82 H82B 96.2 . . ?
C16 C82 H82C 119.6 . . ?
H82A C82 H82B 109.4 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C16 C44 H44A 108.5 . . ?
C16 C44 H44B 111.1 . . ?
C16 C44 H44C 108.8 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C01W O1 Ti02 132.9(3) . . ?
C03P C65 H65 118.4 . . ?
C052 C65 C03P 123.1(7) . . ?
C052 C65 H65 118.4 . . ?
C92 C77 H77A 109.5 . . ?
C92 C77 H77B 109.5 . . ?
C92 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C92 C88 H88A 110.9 . . ?
C92 C88 H88B 110.3 . . ?
C92 C88 H88C 107.3 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C92 C90 H90A 111.6 . . ?
C92 C90 H90B 107.4 . . ?
C92 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.4 . . ?
H90B C90 H90C 109.5 . . ?
C7 C2 H2A 100.6 . . ?
C7 C2 H2B 112.0 . . ?
C7 C2 H2C 115.5 . . ?
C7 C2 C4 53(3) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 96.1 . . ?
C4 C2 H2B 64.3 . . ?
C4 C2 H2C 154.0 . . ?
C7 C4 C2 48(2) . . ?
C7 C4 H4A 99.6 . . ?
C7 C4 H4B 107.6 . . ?
C7 C4 H4C 120.5 . . ?
C2 C4 H4A 143.9 . . ?
C2 C4 H4B 97.7 . . ?
C2 C4 H4C 82.0 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C6 H6A 101.7 . . ?
C7 C6 H6B 102.6 . . ?
C7 C6 H6C 123.4 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti01 Ti07 2.9412(13) . ?
Ti01 O00V 1.818(4) . ?
Ti01 O00X 1.928(4) . ?
Ti01 O01B 1.992(3) . ?
Ti01 O01C 1.919(4) . ?
Ti01 O01O 2.174(5) . ?
Ti01 O016 1.944(3) . ?
Ti02 O00T 1.921(4) . ?
Ti02 O00W 1.823(4) . ?
Ti02 O01I 2.132(4) . ?
Ti02 O01L 1.999(3) . ?
Ti02 O013 1.956(4) . ?
Ti02 Na01 3.607(4) . ?
Ti02 O1 1.926(3) . ?
Ti03 Ti08 2.9431(13) . ?
Ti03 O00V 1.819(4) . ?
Ti03 O01D 1.916(3) . ?
Ti03 O01G 1.989(3) . ?
Ti03 O01M 2.174(5) . ?
Ti03 O010 1.928(4) . ?
Ti03 O011 1.938(3) . ?
Ti04 Ti07 3.1345(12) . ?
Ti04 S00M 2.739(2) . ?
Ti04 Na1 3.721(5) . ?
Ti04 O00U 1.740(4) . ?
Ti04 O00X 1.915(3) . ?
Ti04 O017 2.097(3) . ?
Ti04 O018 1.950(4) . ?
Ti04 O019 1.922(3) . ?
Ti05 Ti08 3.1377(12) . ?
Ti05 S00L 2.736(2) . ?
Ti05 O00T 1.738(4) . ?
Ti05 O01E 2.101(3) . ?
Ti05 O010 1.908(3) . ?
Ti05 O014 1.958(4) . ?
Ti05 O015 1.924(3) . ?
Ti05 Na01 3.745(5) . ?
Ti06 Na1 3.582(4) . ?
Ti06 O00U 1.909(4) . ?
Ti06 O00Y 1.929(3) . ?
Ti06 O01A 1.956(4) . ?
Ti06 O01L 1.990(3) . ?
Ti06 O01N 2.152(5) . ?
Ti06 O012 1.824(4) . ?
Ti07 O00W 1.845(4) . ?
Ti07 O00X 1.970(3) . ?
Ti07 O01B 1.806(4) . ?
Ti07 O01H 1.886(3) . ?
Ti07 O017 2.075(4) . ?
Ti07 O027 2.208(7) . ?
Ti07 Na01 3.517(5) . ?
Ti08 Na1 3.524(5) . ?
Ti08 O01E 2.076(4) . ?
Ti08 O01G 1.811(4) . ?
Ti08 O01J 1.892(4) . ?
Ti08 O010 1.983(3) . ?
Ti08 O012 1.835(4) . ?
Ti08 O02O 2.149(7) . ?
S00A C03J 1.791(7) . ?
S00A C026 1.766(6) . ?
S00B C024 1.790(6) . ?
S00B C043 1.751(7) . ?
S00C O01I 1.497(4) . ?
S00C C02I 1.747(7) . ?
S00C C023 1.753(6) . ?
S00D C02C 1.771(6) . ?
S00D C03V 1.776(7) . ?
S00E C02X 1.777(7) . ?
S00E C03C 1.780(8) . ?
S00F C030 1.779(8) . ?
S00F C032 1.789(7) . ?
S00F Na01 3.203(5) . ?
S00G O01N 1.489(5) . ?
S00G C02H 1.775(6) . ?
S00G C02Z 1.771(7) . ?
S00H C02K 1.773(7) . ?
S00H C034 1.774(6) . ?
S00I C03B 1.754(8) . ?
S00I C03Z 1.787(8) . ?
S00J C02M 1.772(7) . ?
S00J C03X 1.786(7) . ?
S00K O01O 1.490(5) . ?
S00K C025 1.779(7) . ?
S00K C029 1.757(7) . ?
S00L C03G 1.769(7) . ?
S00L C03O 1.769(8) . ?
S00M C03T 1.766(8) . ?
S00M C046 1.773(7) . ?
S00N Na1 3.208(5) . ?
S00N C03E 1.798(8) . ?
S00N C03P 1.783(7) . ?
S00O O01M 1.471(5) . ?
S00O C02E 1.775(6) . ?
S00O C02P 1.747(7) . ?
S00P C02Y 1.760(7) . ?
S00P C039 1.795(7) . ?
S00Q C02S 1.791(7) . ?
S00Q C048 1.745(8) . ?
S00R O027 1.386(7) . ?
S00R C03A 1.769(7) . ?
S00R C03F 1.782(7) . ?
S00S O02O 1.377(7) . ?
S00S C03R 1.752(8) . ?
S00S C040 1.775(8) . ?
S009 C02W 1.800(7) . ?
S009 C028 1.763(7) . ?
Na1 O01G 2.897(6) . ?
Na1 O01K 2.971(6) . ?
Na1 O012 2.859(5) . ?
Na1 O019 2.964(7) . ?
O00W Na01 2.855(5) . ?
O00Y C01Y 1.298(6) . ?
O01A C02B 1.336(6) . ?
O01B Na01 2.890(6) . ?
O01C C01V 1.310(6) . ?
O01D C01T 1.295(6) . ?
O01E C02L 1.350(7) . ?
O01F C021 1.357(6) . ?
O01F Na01 2.955(6) . ?
O01H C02R 1.316(7) . ?
O01J C033 1.339(7) . ?
O01K C02G 1.358(7) . ?
O01P H01P 0.8400 . ?
O01P C03U 1.330(8) . ?
O01Q H01Q 0.8400 . ?
O01Q C031 1.340(7) . ?
O011 C01U 1.345(6) . ?
O013 C022 1.349(6) . ?
O014 C020 1.335(7) . ?
O015 C02D 1.341(6) . ?
O015 Na01 2.967(7) . ?
O016 C01X 1.328(6) . ?
O017 C02A 1.345(7) . ?
O018 C01Z 1.308(7) . ?
O019 C02J 1.328(7) . ?
C01T C02P 1.418(10) . ?
C01T C03J 1.410(7) . ?
C01U C02E 1.404(8) . ?
C01U C028 1.410(8) . ?
C01V C02W 1.411(7) . ?
C01V C029 1.402(10) . ?
C01W C02I 1.431(8) . ?
C01W C02X 1.417(8) . ?
C01W O1 1.301(6) . ?
C01X C025 1.406(8) . ?
C01X C026 1.396(8) . ?
C01Y C02Z 1.395(8) . ?
C01Y C03B 1.445(9) . ?
C01Z C02Y 1.424(9) . ?
C01Z C046 1.402(9) . ?
C02A C03F 1.391(9) . ?
C02A C043 1.406(8) . ?
C02B C02C 1.391(8) . ?
C02B C02H 1.390(8) . ?
C02C C02Q 1.403(8) . ?
C02D C03O 1.363(10) . ?
C02D C030 1.410(9) . ?
C02E C038 1.373(8) . ?
C02F H02F 0.9500 . ?
C02F C02U 1.394(9) . ?
C02F C023 1.370(8) . ?
C02G C02S 1.402(9) . ?
C02G C03P 1.384(9) . ?
C02H C02N 1.365(8) . ?
C02I C03S 1.401(7) . ?
C02J C03E 1.403(9) . ?
C02J C03T 1.384(11) . ?
C02K C020 1.403(8) . ?
C02K C044 1.393(10) . ?
C02L C03R 1.401(10) . ?
C02L C03V 1.394(8) . ?
C02M C03I 1.390(9) . ?
C02M C021 1.416(8) . ?
C02N H02N 0.9500 . ?
C02N C02V 1.416(9) . ?
C02P C03W 1.397(9) . ?
C02Q H02Q 0.9500 . ?
C02Q C02V 1.385(9) . ?
C02R C03A 1.379(10) . ?
C02R C03C 1.408(8) . ?
C02S C049 1.378(9) . ?
C02T H02T 0.9500 . ?
C02T C03H 1.378(10) . ?
C02T C028 1.407(7) . ?
C02U C04K 1.528(9) . ?
C02U C036 1.398(9) . ?
C02V C9 1.501(9) . ?
C02W C03L 1.369(8) . ?
C02X C041 1.391(8) . ?
C02Y C03N 1.403(11) . ?
C02Z C04J 1.429(7) . ?
C03A C04L 1.391(10) . ?
C03B C04M 1.381(8) . ?
C03C C053 1.402(9) . ?
C03D C03M 1.383(12) . ?
C03D C04H 1.359(11) . ?
C03D C04Q 1.506(10) . ?
C03E C050 1.408(10) . ?
C03F C045 1.395(9) . ?
C03G C04C 1.362(10) . ?
C03G C020 1.391(9) . ?
C03H C038 1.395(10) . ?
C03H C054 1.526(9) . ?
C03I H03I 0.9500 . ?
C03I C04N 1.389(11) . ?
C03J C04A 1.394(9) . ?
C03K H03K 0.9500 . ?
C03K C025 1.370(8) . ?
C03K C042 1.396(10) . ?
C03L H03L 0.9500 . ?
C03L C04D 1.415(11) . ?
C03M H03M 0.9500 . ?
C03M C03V 1.406(9) . ?
C03N H03N 0.9500 . ?
C03N C04S 1.390(12) . ?
C03O C04Z 1.409(10) . ?
C03P C65 1.395(8) . ?
C03R C04H 1.409(10) . ?
C03S H03S 0.9500 . ?
C03S C04E 1.397(10) . ?
C03T C056 1.380(10) . ?
C03U C039 1.359(10) . ?
C03U C048 1.415(9) . ?
C03W H03W 0.9500 . ?
C03W C04T 1.388(11) . ?
C03X C04V 1.401(9) . ?
C03X C031 1.401(8) . ?
C03Y C04U 1.535(11) . ?
C03Y C045 1.391(10) . ?
C03Y C047 1.402(11) . ?
C03Z C05B 1.386(10) . ?
C03Z C033 1.406(8) . ?
C04A H04A 0.9500 . ?
C04A C04T 1.371(12) . ?
C04B H04B 0.9500 . ?
C04B C04W 1.317(14) . ?
C04B C030 1.400(9) . ?
C04C H04C 0.9500 . ?
C04C C04P 1.380(11) . ?
C04D C81 1.523(9) . ?
C04D C035 1.381(10) . ?
C04E C40 1.533(8) . ?
C04E C041 1.398(10) . ?
C04F H04F 0.9500 . ?
C04F C04N 1.380(11) . ?
C04F C032 1.398(9) . ?
C04G H04G 0.9500 . ?
C04G C034 1.392(8) . ?
C04G C059 1.369(10) . ?
C04H H04H 0.9500 . ?
C04J H04J 0.9500 . ?
C04J C051 1.383(12) . ?
C04K C05G 1.472(12) . ?
C04K C06E 1.557(13) . ?
C04K C070 1.524(15) . ?
C04L H04L 0.9500 . ?
C04L C058 1.399(11) . ?
C04M H04M 0.9500 . ?
C04M C051 1.385(11) . ?
C04N C8 1.551(11) . ?
C04O H04O 0.9500 . ?
C04O C04S 1.402(11) . ?
C04O C046 1.389(10) . ?
C04P C05H 1.513(12) . ?
C04P C044 1.440(12) . ?
C04Q C05Q 1.562(13) . ?
C04Q C05R 1.514(17) . ?
C04Q C068 1.535(14) . ?
C04S C05U 1.527(12) . ?
C04T C16 1.524(9) . ?
C04U C05A 1.547(11) . ?
C04U C05I 1.545(16) . ?
C04U C067 1.537(13) . ?
C04V H04V 0.9500 . ?
C04V C059 1.360(12) . ?
C04W C04Z 1.396(13) . ?
C04W C53 1.534(12) . ?
C04X H04X 0.9500 . ?
C04X C05S 1.377(12) . ?
C04X C048 1.405(10) . ?
C04Y H04Y 0.9500 . ?
C04Y C05S 1.375(10) . ?
C04Y C039 1.403(9) . ?
C04Z H04Z 0.9500 . ?
C05A H05A 0.9801 . ?
C05A H05B 0.9799 . ?
C05A H05C 0.9801 . ?
C05B H05D 0.9500 . ?
C05B C064 1.395(14) . ?
C05E C27 1.522(13) . ?
C05E C050 1.327(16) . ?
C05E C056 1.384(15) . ?
C05G H05E 0.9799 . ?
C05G H05F 0.9802 . ?
C05G H05G 0.9796 . ?
C05H C06D 1.546(15) . ?
C05H C062 1.459(18) . ?
C05H C069 1.488(12) . ?
C05I H05H 0.9800 . ?
C05I H05I 0.9802 . ?
C05I H05J 0.9804 . ?
C7 C1 1.46(2) . ?
C7 C5 1.536(19) . ?
C7 C052 1.543(11) . ?
C7 C3 1.569(15) . ?
C7 C2 1.46(3) . ?
C7 C4 1.56(2) . ?
C7 C6 1.54(3) . ?
C05O H05O 0.9500 . ?
C05O C040 1.378(11) . ?
C05O C064 1.373(14) . ?
C05Q H05K 0.9799 . ?
C05Q H05L 0.9804 . ?
C05Q H05M 0.9799 . ?
C05R H05N 0.9796 . ?
C05R H05P 0.9794 . ?
C05R H05Q 0.9803 . ?
C05S C92 1.570(13) . ?
C05T H05R 0.9802 . ?
C05T H05S 0.9797 . ?
C05T H05T 0.9800 . ?
C05T C05U 1.502(12) . ?
C05U C05Z 1.537(15) . ?
C05U C063 1.494(16) . ?
C05W H05U 0.9800 . ?
C05W H05V 0.9801 . ?
C05W H05W 0.9799 . ?
C05W C054 1.526(13) . ?
C05X H05X 0.9802 . ?
C05X H05Y 0.9799 . ?
C05X H 0.9799 . ?
C05X C054 1.510(11) . ?
C05Y H05Z 0.9794 . ?
C05Y HA 0.9801 . ?
C05Y HB 0.9804 . ?
C05Y C057 1.522(12) . ?
C05Z H05 0.9803 . ?
C05Z HC 0.9801 . ?
C05Z HD 0.9794 . ?
C06B H06A 0.9798 . ?
C06B H06B 0.9801 . ?
C06B H06C 0.9805 . ?
C06B C054 1.549(14) . ?
C85 H85A 0.9801 . ?
C85 H85B 0.9801 . ?
C85 H85C 0.9798 . ?
C85 C16 1.489(13) . ?
C06D H06D 0.9798 . ?
C06D H06E 0.9799 . ?
C06D H06F 0.9793 . ?
C06E H06G 0.9801 . ?
C06E H06H 0.9801 . ?
C06E H06I 0.9801 . ?
C06G H06J 0.9800 . ?
C06G H06K 0.9800 . ?
C06G H06L 0.9798 . ?
C06G C057 1.504(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9801 . ?
C1 H1C 0.9800 . ?
C83 H83A 0.9798 . ?
C83 H83B 0.9799 . ?
C83 H83C 0.9800 . ?
C83 C16 1.400(15) . ?
C91 H91A 0.9798 . ?
C91 H91B 0.9802 . ?
C91 H91C 0.9805 . ?
C91 C92 1.561(18) . ?
C5 H5A 0.9801 . ?
C5 H5B 0.9803 . ?
C5 H5C 0.9801 . ?
C92 C86 1.422(19) . ?
C92 C89 1.62(2) . ?
C92 C77 1.57(3) . ?
C92 C88 1.40(3) . ?
C92 C90 1.63(3) . ?
C81 C75 1.68(2) . ?
C81 C74 1.477(15) . ?
C81 C79 1.382(14) . ?
C81 C73 1.61(2) . ?
C81 C78 1.55(2) . ?
C81 C80 1.400(19) . ?
C86 H86A 0.9798 . ?
C86 H86B 0.9802 . ?
C86 H86C 0.9800 . ?
C9 C55 1.597(18) . ?
C9 C58 1.514(15) . ?
C9 C60 1.489(15) . ?
C9 C57 1.532(18) . ?
C9 C59 1.561(17) . ?
C9 C63 1.491(18) . ?
C12 C051 1.548(9) . ?
C12 C24 1.41(2) . ?
C12 C62 1.61(2) . ?
C12 C87 1.401(18) . ?
C12 C61 1.49(3) . ?
C12 C64 1.40(2) . ?
C12 C18 1.63(2) . ?
C021 C032 1.387(8) . ?
C022 C023 1.410(8) . ?
C022 C024 1.401(7) . ?
C024 C036 1.378(8) . ?
C026 C037 1.395(7) . ?
C27 C13 1.508(9) . ?
C27 C22 1.48(3) . ?
C27 C23 1.53(2) . ?
C27 C21 1.51(3) . ?
C27 C25 1.52(2) . ?
C27 C26 1.502(9) . ?
C029 C035 1.411(9) . ?
C031 C034 1.388(9) . ?
C33 C059 1.539(12) . ?
C33 C10 1.545(18) . ?
C33 C28 1.50(2) . ?
C33 C31 1.50(2) . ?
C33 C29 1.55(2) . ?
C33 C30 1.48(3) . ?
C33 C32 1.53(3) . ?
C033 C040 1.376(11) . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C037 H037 0.9500 . ?
C037 C042 1.403(10) . ?
C038 H038 0.9500 . ?
C40 C35 1.517(18) . ?
C40 C37 1.469(18) . ?
C40 C38 1.467(18) . ?
C40 C34 1.51(2) . ?
C40 C36 1.495(19) . ?
C40 C39 1.442(17) . ?
C041 H041 0.9500 . ?
C042 C057 1.541(8) . ?
C043 C047 1.399(9) . ?
C044 H044 0.9500 . ?
C045 H045 0.9500 . ?
C047 H047 0.9500 . ?
C48 C058 1.532(13) . ?
C48 C41 1.49(2) . ?
C48 C42 1.42(2) . ?
C48 C43 1.69(2) . ?
C48 C46 1.43(2) . ?
C48 C47 1.48(2) . ?
C48 C56 1.72(2) . ?
C049 H049 0.9500 . ?
C049 C052 1.425(11) . ?
C050 H050 0.9500 . ?
C052 C65 1.368(10) . ?
C053 H053 0.9500 . ?
C053 C058 1.385(12) . ?
C53 C11 1.61(2) . ?
C53 C50 1.51(2) . ?
C53 C51 1.43(2) . ?
C53 C49 1.62(2) . ?
C53 C52 1.43(2) . ?
C53 C54 1.51(2) . ?
C056 H056 0.9500 . ?
C057 C066 1.504(14) . ?
C062 H06M 0.9800 . ?
C062 H06N 0.9802 . ?
C062 H06O 0.9799 . ?
C063 H06P 0.9799 . ?
C063 H06Q 0.9809 . ?
C063 H06R 0.9799 . ?
C064 C72 1.585(17) . ?
C8 C14 1.545(19) . ?
C8 C17 1.489(17) . ?
C8 C19 1.657(16) . ?
C8 C15 1.55(2) . ?
C8 C76 1.56(2) . ?
C8 C20 1.67(2) . ?
C16 C45 1.60(2) . ?
C16 C84 1.55(2) . ?
C16 C82 1.45(2) . ?
C16 C44 1.59(2) . ?
C066 H06S 0.9798 . ?
C066 H06T 0.9802 . ?
C066 H06U 0.9798 . ?
C067 H06V 0.9799 . ?
C067 H06W 0.9799 . ?
C067 H06X 0.9800 . ?
C068 H06Y 0.9799 . ?
C068 HE 0.9799 . ?
C068 HF 0.9800 . ?
C069 H06Z 0.9801 . ?
C069 HG 0.9799 . ?
C070 H07A 0.9802 . ?
C070 H07B 0.9799 . ?
C070 H07C 0.9802 . ?
C3 H3A 0.9798 . ?
C3 H3B 0.9802 . ?
C3 H3C 0.9799 . ?
C72 C66 1.523(9) . ?
C72 C68 1.65(2) . ?
C72 C70 1.44(2) . ?
C72 C67 1.500(9) . ?
C72 C69 1.64(3) . ?
C72 C71 1.42(2) . ?
C89 H89A 0.9804 . ?
C89 H89B 0.9798 . ?
C89 H89C 0.9803 . ?
C45 H45A 0.9799 . ?
C45 H45B 0.9803 . ?
C45 H45C 0.9798 . ?
C75 H75A 0.9799 . ?
C75 H75B 0.9798 . ?
C75 H75C 0.9803 . ?
C74 H74A 0.9805 . ?
C74 H74B 0.9804 . ?
C74 H74C 0.9797 . ?
C79 H79A 0.9804 . ?
C79 H79B 0.9796 . ?
C79 H79C 0.9797 . ?
C10 H10A 0.9801 . ?
C10 H10B 0.9804 . ?
C10 H10C 0.9797 . ?
C11 H11A 0.9803 . ?
C11 H11B 0.9802 . ?
C11 H11C 0.9802 . ?
C13 H13A 0.9798 . ?
C13 H13B 0.9801 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9801 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9795 . ?
C62 H62A 0.9798 . ?
C62 H62B 0.9799 . ?
C62 H62C 0.9803 . ?
C87 H87A 0.9801 . ?
C87 H87B 0.9799 . ?
C87 H87C 0.9803 . ?
C22 H22A 0.9799 . ?
C22 H22B 0.9796 . ?
C22 H22C 0.9803 . ?
C23 H23A 0.9801 . ?
C23 H23B 0.9797 . ?
C23 H23C 0.9801 . ?
C28 H28A 0.9805 . ?
C28 H28B 0.9797 . ?
C28 H28C 0.9799 . ?
C31 H31A 0.9798 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9801 . ?
C35 H35A 0.9802 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9802 . ?
C37 H37A 0.9803 . ?
C37 H37B 0.9801 . ?
C37 H37C 0.9797 . ?
C38 H38A 0.9801 . ?
C38 H38B 0.9791 . ?
C38 H38C 0.9804 . ?
C41 H41A 0.9805 . ?
C41 H41B 0.9798 . ?
C41 H41C 0.9804 . ?
C42 H42A 0.9795 . ?
C42 H42B 0.9802 . ?
C42 H42C 0.9802 . ?
C43 H43A 0.9801 . ?
C43 H43B 0.9796 . ?
C43 H43C 0.9803 . ?
C50 H50A 0.9803 . ?
C50 H50B 0.9804 . ?
C50 H50C 0.9798 . ?
C51 H51A 0.9801 . ?
C51 H51B 0.9796 . ?
C51 H51C 0.9802 . ?
C55 H55A 0.9796 . ?
C55 H55B 0.9802 . ?
C55 H55C 0.9801 . ?
C58 H58A 0.9802 . ?
C58 H58B 0.9802 . ?
C58 H58C 0.9798 . ?
C60 H60A 0.9803 . ?
C60 H60B 0.9803 . ?
C60 H60C 0.9804 . ?
C14 H14A 0.9804 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9803 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9801 . ?
C19 H19A 0.9797 . ?
C19 H19B 0.9802 . ?
C19 H19C 0.9800 . ?
C66 H66A 0.9802 . ?
C66 H66B 0.9798 . ?
C66 H66C 0.9802 . ?
C68 H68A 0.9798 . ?
C68 H68B 0.9802 . ?
C68 H68C 0.9801 . ?
C70 H70A 0.9798 . ?
C70 H70B 0.9801 . ?
C70 H70C 0.9804 . ?
C73 H73A 0.9806 . ?
C73 H73B 0.9798 . ?
C73 H73C 0.9799 . ?
C78 H78A 0.9803 . ?
C78 H78B 0.9799 . ?
C78 H78C 0.9800 . ?
C80 H80A 0.9802 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9796 . ?
C15 H15A 0.9799 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9802 . ?
C76 H76A 0.9798 . ?
C76 H76B 0.9801 . ?
C76 H76C 0.9800 . ?
C61 H61A 0.9797 . ?
C61 H61B 0.9798 . ?
C61 H61C 0.9798 . ?
C64 H64A 0.9798 . ?
C64 H64B 0.9799 . ?
C64 H64C 0.9804 . ?
C18 H18A 0.9799 . ?
C18 H18B 0.9797 . ?
C18 H18C 0.9801 . ?
C21 H21A 0.9804 . ?
C21 H21B 0.9803 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9797 . ?
C20 H20C 0.9801 . ?
C25 H25A 0.9792 . ?
C25 H25B 0.9801 . ?
C25 H25C 0.9802 . ?
C26 H26A 0.9799 . ?
C26 H26B 0.9806 . ?
C26 H26C 0.9799 . ?
C29 H29A 0.9799 . ?
C29 H29B 0.9802 . ?
C29 H29C 0.9801 . ?
C30 H30A 0.9796 . ?
C30 H30B 0.9802 . ?
C30 H30C 0.9799 . ?
C32 H32A 0.9798 . ?
C32 H32B 0.9801 . ?
C32 H32C 0.9799 . ?
C34 H34A 0.9803 . ?
C34 H34B 0.9799 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9801 . ?
C36 H36B 0.9801 . ?
C36 H36C 0.9799 . ?
C39 H39A 0.9801 . ?
C39 H39B 0.9801 . ?
C39 H39C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9796 . ?
C46 H46C 0.9802 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9796 . ?
C47 H47C 0.9801 . ?
C49 H49A 0.9801 . ?
C49 H49B 0.9799 . ?
C49 H49C 0.9803 . ?
C52 H52A 0.9802 . ?
C52 H52B 0.9799 . ?
C52 H52C 0.9801 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9802 . ?
C54 H54C 0.9802 . ?
C56 H56A 0.9802 . ?
C56 H56B 0.9801 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9798 . ?
C57 H57C 0.9801 . ?
C59 H59A 0.9801 . ?
C59 H59B 0.9798 . ?
C59 H59C 0.9804 . ?
C63 H63A 0.9802 . ?
C63 H63B 0.9798 . ?
C63 H63C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 H69A 0.9799 . ?
C69 H69B 0.9799 . ?
C69 H69C 0.9799 . ?
C71 H71A 0.9797 . ?
C71 H71B 0.9797 . ?
C71 H71C 0.9808 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9803 . ?
C84 H84C 0.9798 . ?
C82 H82A 0.9799 . ?
C82 H82B 0.9805 . ?
C82 H82C 0.9799 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9794 . ?
C65 H65 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C88 H88A 0.9796 . ?
C88 H88B 0.9799 . ?
C88 H88C 0.9801 . ?
C90 H90A 0.9801 . ?
C90 H90B 0.9796 . ?
C90 H90C 0.9800 . ?
C2 H2A 0.9799 . ?
C2 H2B 0.9803 . ?
C2 H2C 0.9800 . ?
C2 C4 1.92(11) . ?
C4 H4A 0.9799 . ?
C4 H4B 0.9801 . ?
C4 H4C 0.9798 . ?
C6 H6A 0.9799 . ?
C6 H6B 0.9802 . ?
C6 H6C 0.9799 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti01 Ti07 O00W Ti02 -179.0(3) . . . . ?
Ti01 Ti07 O00W Na01 69.28(12) . . . . ?
Ti01 Ti07 O01B Na01 -110.0(2) . . . . ?
Ti01 Ti07 O01H C02R 79.1(6) . . . . ?
Ti01 O01C C01V C02W 123.2(6) . . . . ?
Ti01 O01C C01V C029 -54.6(8) . . . . ?
Ti01 O016 C01X C025 -35.1(9) . . . . ?
Ti01 O016 C01X C026 142.9(5) . . . . ?
Ti02 O013 C022 C023 57.0(7) . . . . ?
Ti02 O013 C022 C024 -123.8(6) . . . . ?
Ti03 Ti08 O01G Na1 -109.8(2) . . . . ?
Ti03 Ti08 O01J C033 75.8(7) . . . . ?
Ti03 Ti08 O012 Ti06 179.6(3) . . . . ?
Ti03 Ti08 O012 Na1 69.33(12) . . . . ?
Ti03 O01D C01T C02P -55.8(7) . . . . ?
Ti03 O01D C01T C03J 122.7(6) . . . . ?
Ti03 O011 C01U C02E -35.7(8) . . . . ?
Ti03 O011 C01U C028 142.6(4) . . . . ?
Ti04 Ti07 O00W Ti02 -103.1(3) . . . . ?
Ti04 Ti07 O00W Na01 145.18(12) . . . . ?
Ti04 Ti07 O01B Ti01 -13.9(2) . . . . ?
Ti04 Ti07 O01B Na01 -123.98(12) . . . . ?
Ti04 Ti07 O01H C02R -91.6(6) . . . . ?
Ti04 S00M C03T C02J -0.7(5) . . . . ?
Ti04 S00M C03T C056 -177.1(6) . . . . ?
Ti04 S00M C046 C01Z 2.1(5) . . . . ?
Ti04 S00M C046 C04O 179.9(6) . . . . ?
Ti04 O017 C02A C03F -108.5(6) . . . . ?
Ti04 O017 C02A C043 72.5(7) . . . . ?
Ti04 O018 C01Z C02Y -177.5(4) . . . . ?
Ti04 O018 C01Z C046 4.0(8) . . . . ?
Ti04 O019 C02J C03E 170.2(4) . . . . ?
Ti04 O019 C02J C03T -12.9(8) . . . . ?
Ti05 Ti08 O01G Ti03 -13.4(2) . . . . ?
Ti05 Ti08 O01G Na1 -123.19(12) . . . . ?
Ti05 Ti08 O01J C033 -96.2(6) . . . . ?
Ti05 Ti08 O012 Ti06 -104.6(3) . . . . ?
Ti05 Ti08 O012 Na1 145.09(12) . . . . ?
Ti05 S00L C03G C04C -179.1(5) . . . . ?
Ti05 S00L C03G C020 1.9(5) . . . . ?
Ti05 S00L C03O C02D 1.1(5) . . . . ?
Ti05 S00L C03O C04Z -176.6(6) . . . . ?
Ti05 O01E C02L C03R -109.7(6) . . . . ?
Ti05 O01E C02L C03V 71.3(8) . . . . ?
Ti05 O014 C020 C02K -178.4(3) . . . . ?
Ti05 O014 C020 C03G 1.6(8) . . . . ?
Ti05 O015 C02D C03O -11.5(8) . . . . ?
Ti05 O015 C02D C030 169.1(4) . . . . ?
Ti06 O00Y C01Y C02Z 31.0(10) . . . . ?
Ti06 O00Y C01Y C03B -150.5(5) . . . . ?
Ti06 O01A C02B C02C -119.6(6) . . . . ?
Ti06 O01A C02B C02H 59.2(7) . . . . ?
Ti07 Ti01 O00V Ti03 -151.2(3) . . . . ?
Ti07 O01H C02R C03A 33.2(10) . . . . ?
Ti07 O01H C02R C03C -145.9(5) . . . . ?
Ti07 O017 C02A C03F 39.9(7) . . . . ?
Ti07 O017 C02A C043 -139.2(4) . . . . ?
Ti08 Ti03 O00V Ti01 -150.9(3) . . . . ?
Ti08 Ti05 O00T Ti02 -5.1(13) . . . . ?
Ti08 O01E C02L C03R 40.6(8) . . . . ?
Ti08 O01E C02L C03V -138.4(5) . . . . ?
Ti08 O01J C033 C03Z -142.8(6) . . . . ?
Ti08 O01J C033 C040 37.6(10) . . . . ?
S00A C03J C04A C04T -171.5(6) . . . . ?
S00A C026 C037 C042 -177.3(5) . . . . ?
S00B C024 C036 C02U 171.1(5) . . . . ?
S00B C043 C047 C03Y 177.3(5) . . . . ?
S00C C02I C03S C04E 179.1(6) . . . . ?
S00D C02C C02Q C02V 170.7(5) . . . . ?
S00E C02X C041 C04E 179.2(6) . . . . ?
S00E C03C C053 C058 176.3(9) . . . . ?
S00G C02H C02N C02V -169.9(5) . . . . ?
S00G C02Z C04J C051 179.3(7) . . . . ?
S00H C02K C020 O014 4.0(7) . . . . ?
S00H C02K C020 C03G -176.0(4) . . . . ?
S00H C02K C044 C04P 178.0(5) . . . . ?
S00I C03B C04M C051 178.6(7) . . . . ?
S00I C03Z C05B C064 179.1(11) . . . . ?
S00I C03Z C033 O01J 9.1(10) . . . . ?
S00I C03Z C033 C040 -171.3(6) . . . . ?
S00J C02M C03I C04N -177.2(7) . . . . ?
S00J C02M C021 O01F -4.6(9) . . . . ?
S00J C02M C021 C032 179.4(5) . . . . ?
S00J C03X C04V C059 179.8(8) . . . . ?
S00J C03X C031 O01Q -2.6(8) . . . . ?
S00J C03X C031 C034 -178.3(5) . . . . ?
S00K C029 C035 C04D 172.9(5) . . . . ?
S00L C03G C04C C04P -179.2(5) . . . . ?
S00L C03G C020 O014 -2.5(7) . . . . ?
S00L C03G C020 C02K 177.5(4) . . . . ?
S00L C03O C04Z C04W 177.5(7) . . . . ?
S00M C03T C056 C05E 177.5(8) . . . . ?
S00N C03E C050 C05E 177.2(8) . . . . ?
S00N C03P C65 C052 -179.4(8) . . . . ?
S00O C02E C038 C03H 178.8(5) . . . . ?
S00O C02P C03W C04T 173.3(6) . . . . ?
S00P C02Y C03N C04S 177.5(5) . . . . ?
S00Q C02S C049 C052 -176.8(8) . . . . ?
S00R C03A C04L C058 -174.3(8) . . . . ?
S00R C03F C045 C03Y -176.4(5) . . . . ?
S00S C03R C04H C03D -176.6(6) . . . . ?
S009 C02W C03L C04D -171.6(6) . . . . ?
Na1 Ti06 O012 Ti08 -109.5(4) . . . . ?
Na1 Ti08 O01G Ti03 109.8(2) . . . . ?
Na1 Ti08 O01J C033 120.9(6) . . . . ?
Na1 Ti08 O012 Ti06 110.3(4) . . . . ?
Na1 S00N C03E C02J -23.4(6) . . . . ?
Na1 S00N C03E C050 154.8(5) . . . . ?
Na1 S00N C03P C02G 6.9(7) . . . . ?
Na1 S00N C03P C65 -170.0(6) . . . . ?
Na1 O01K C02G C02S 169.7(5) . . . . ?
Na1 O01K C02G C03P -15.0(9) . . . . ?
Na1 O019 C02J C03E 36.0(7) . . . . ?
Na1 O019 C02J C03T -147.1(5) . . . . ?
O00T Ti02 O00W Ti07 -157.1(3) . . . . ?
O00T Ti02 O00W Na01 -46.52(17) . . . . ?
O00U Ti06 O012 Ti08 -155.8(3) . . . . ?
O00U Ti06 O012 Na1 -46.30(17) . . . . ?
O00W Ti07 O01B Ti01 82.41(18) . . . . ?
O00W Ti07 O01B Na01 -27.62(16) . . . . ?
O00W Ti07 O01H C02R 177.1(6) . . . . ?
O00X Ti01 O00V Ti03 167.3(3) . . . . ?
O00X Ti07 O00W Ti02 -138.4(3) . . . . ?
O00X Ti07 O00W Na01 109.89(15) . . . . ?
O00X Ti07 O01B Ti01 -11.08(17) . . . . ?
O00X Ti07 O01B Na01 -121.10(17) . . . . ?
O00Y Ti06 O012 Ti08 -63.1(3) . . . . ?
O00Y Ti06 O012 Na1 46.40(18) . . . . ?
O00Y C01Y C02Z S00G -0.3(10) . . . . ?
O00Y C01Y C02Z C04J 178.3(7) . . . . ?
O00Y C01Y C03B S00I 1.5(9) . . . . ?
O00Y C01Y C03B C04M -177.4(6) . . . . ?
O01A Ti06 O012 Ti08 24.9(3) . . . . ?
O01A Ti06 O012 Na1 134.45(16) . . . . ?
O01A C02B C02C S00D 12.0(9) . . . . ?
O01A C02B C02C C02Q -175.7(6) . . . . ?
O01A C02B C02H S00G -12.8(8) . . . . ?
O01A C02B C02H C02N 175.7(6) . . . . ?
O01B Ti01 O00V Ti03 -114.4(3) . . . . ?
O01B Ti07 O00W Ti02 139.7(3) . . . . ?
O01B Ti07 O00W Na01 27.99(16) . . . . ?
O01B Ti07 O01H C02R 74.4(6) . . . . ?
O01C Ti01 O00V Ti03 -27.1(3) . . . . ?
O01C C01V C02W S009 -11.5(8) . . . . ?
O01C C01V C02W C03L 173.9(6) . . . . ?
O01C C01V C029 S00K 11.3(9) . . . . ?
O01C C01V C029 C035 -174.8(6) . . . . ?
O01D Ti03 O00V Ti01 -27.3(3) . . . . ?
O01D C01T C02P S00O 11.5(8) . . . . ?
O01D C01T C02P C03W -175.2(6) . . . . ?
O01D C01T C03J S00A -12.0(8) . . . . ?
O01D C01T C03J C04A 174.2(6) . . . . ?
O01E Ti05 O00T Ti02 -46.7(13) . . . . ?
O01E Ti08 O01G Ti03 -42.5(5) . . . . ?
O01E Ti08 O01G Na1 -152.3(3) . . . . ?
O01E Ti08 O01J C033 -92.8(6) . . . . ?
O01E Ti08 O012 Ti06 -63.2(3) . . . . ?
O01E Ti08 O012 Na1 -173.49(15) . . . . ?
O01E C02L C03R S00S -5.6(9) . . . . ?
O01E C02L C03R C04H 175.9(6) . . . . ?
O01E C02L C03V S00D 3.6(8) . . . . ?
O01E C02L C03V C03M -174.6(5) . . . . ?
O01F C021 C032 S00F 2.8(9) . . . . ?
O01F C021 C032 C04F 179.2(7) . . . . ?
O01G Ti03 O00V Ti01 -114.0(3) . . . . ?
O01G Ti08 O01J C033 70.9(6) . . . . ?
O01G Ti08 O012 Ti06 138.5(3) . . . . ?
O01G Ti08 O012 Na1 28.20(16) . . . . ?
O01H Ti07 O00W Ti02 38.7(3) . . . . ?
O01H Ti07 O00W Na01 -73.00(17) . . . . ?
O01H Ti07 O01B Ti01 175.63(19) . . . . ?
O01H Ti07 O01B Na01 65.61(19) . . . . ?
O01H C02R C03A S00R -9.1(9) . . . . ?
O01H C02R C03A C04L 174.2(7) . . . . ?
O01H C02R C03C S00E 8.0(8) . . . . ?
O01H C02R C03C C053 -175.3(7) . . . . ?
O01I S00C C02I C01W 11.1(6) . . . . ?
O01I S00C C02I C03S -167.8(5) . . . . ?
O01I S00C C023 C02F 133.4(5) . . . . ?
O01I S00C C023 C022 -40.6(5) . . . . ?
O01J Ti08 O01G Ti03 175.5(2) . . . . ?
O01J Ti08 O01G Na1 65.7(2) . . . . ?
O01J Ti08 O012 Ti06 37.0(3) . . . . ?
O01J Ti08 O012 Na1 -73.31(17) . . . . ?
O01J C033 C040 S00S -10.2(10) . . . . ?
O01J C033 C040 C05O 172.3(9) . . . . ?
O01K C02G C02S S00Q -5.7(10) . . . . ?
O01K C02G C02S C049 178.9(8) . . . . ?
O01K C02G C03P S00N 3.1(10) . . . . ?
O01K C02G C03P C65 180.0(7) . . . . ?
O01L Ti02 O00W Ti07 106.9(3) . . . . ?
O01L Ti02 O00W Na01 -142.54(18) . . . . ?
O01L Ti06 O012 Ti08 109.2(3) . . . . ?
O01L Ti06 O012 Na1 -141.32(17) . . . . ?
O01M S00O C02E C01U -8.8(6) . . . . ?
O01M S00O C02E C038 168.1(5) . . . . ?
O01M S00O C02P C01T 42.9(6) . . . . ?
O01M S00O C02P C03W -130.5(5) . . . . ?
O01N S00G C02H C02B -44.8(6) . . . . ?
O01N S00G C02H C02N 127.2(5) . . . . ?
O01N S00G C02Z C01Y 11.6(7) . . . . ?
O01N S00G C02Z C04J -167.2(5) . . . . ?
O01O S00K C025 C01X -10.2(6) . . . . ?
O01O S00K C025 C03K 167.9(5) . . . . ?
O01O S00K C029 C01V 43.0(6) . . . . ?
O01O S00K C029 C035 -131.2(5) . . . . ?
O01P C03U C039 S00P -1.8(10) . . . . ?
O01P C03U C039 C04Y -178.9(7) . . . . ?
O01P C03U C048 S00Q 0.1(9) . . . . ?
O01P C03U C048 C04X 177.8(7) . . . . ?
O01Q C031 C034 S00H -2.7(9) . . . . ?
O01Q C031 C034 C04G -179.8(6) . . . . ?
O010 Ti03 O00V Ti01 167.2(3) . . . . ?
O010 Ti05 O00T Ti02 32.5(13) . . . . ?
O010 Ti08 O01G Ti03 -10.30(18) . . . . ?
O010 Ti08 O01G Na1 -120.10(17) . . . . ?
O010 Ti08 O012 Ti06 -139.8(3) . . . . ?
O010 Ti08 O012 Na1 109.93(15) . . . . ?
O011 Ti03 O00V Ti01 64.4(3) . . . . ?
O011 C01U C02E S00O -0.4(8) . . . . ?
O011 C01U C02E C038 -177.2(6) . . . . ?
O011 C01U C028 S009 -1.6(8) . . . . ?
O011 C01U C028 C02T 178.0(5) . . . . ?
O012 Ti08 O01G Ti03 82.03(19) . . . . ?
O012 Ti08 O01G Na1 -27.77(16) . . . . ?
O012 Ti08 O01J C033 173.5(6) . . . . ?
O013 Ti02 O00W Ti07 23.8(3) . . . . ?
O013 Ti02 O00W Na01 134.32(16) . . . . ?
O013 C022 C023 S00C -14.3(7) . . . . ?
O013 C022 C023 C02F 171.8(5) . . . . ?
O013 C022 C024 S00B 16.2(8) . . . . ?
O013 C022 C024 C036 -171.3(5) . . . . ?
O014 Ti05 O00T Ti02 -136.0(12) . . . . ?
O015 Ti05 O00T Ti02 126.0(12) . . . . ?
O015 C02D C03O S00L 4.7(8) . . . . ?
O015 C02D C03O C04Z -177.6(6) . . . . ?
O015 C02D C030 S00F -0.4(8) . . . . ?
O015 C02D C030 C04B 178.7(6) . . . . ?
O016 Ti01 O00V Ti03 63.8(3) . . . . ?
O016 C01X C025 S00K -0.3(9) . . . . ?
O016 C01X C025 C03K -178.1(6) . . . . ?
O016 C01X C026 S00A -1.0(8) . . . . ?
O016 C01X C026 C037 178.9(5) . . . . ?
O017 Ti07 O00W Ti02 -61.6(3) . . . . ?
O017 Ti07 O00W Na01 -173.36(15) . . . . ?
O017 Ti07 O01B Ti01 -42.8(5) . . . . ?
O017 Ti07 O01B Na01 -152.8(3) . . . . ?
O017 Ti07 O01H C02R -89.3(6) . . . . ?
O017 C02A C03F S00R -5.7(8) . . . . ?
O017 C02A C03F C045 173.5(5) . . . . ?
O017 C02A C043 S00B 4.9(7) . . . . ?
O017 C02A C043 C047 -173.8(5) . . . . ?
O018 C01Z C02Y S00P 3.8(7) . . . . ?
O018 C01Z C02Y C03N -178.5(5) . . . . ?
O018 C01Z C046 S00M -4.0(8) . . . . ?
O018 C01Z C046 C04O 178.3(6) . . . . ?
O019 C02J C03E S00N -3.9(8) . . . . ?
O019 C02J C03E C050 178.0(6) . . . . ?
O019 C02J C03T S00M 7.0(8) . . . . ?
O019 C02J C03T C056 -176.4(6) . . . . ?
O027 Ti07 O01B Ti01 -103.4(2) . . . . ?
O027 Ti07 O01B Na01 146.55(19) . . . . ?
O027 Ti07 O01H C02R -8.8(6) . . . . ?
O027 S00R C03A C02R -37.7(7) . . . . ?
O027 S00R C03A C04L 139.2(7) . . . . ?
O027 S00R C03F C02A 10.6(7) . . . . ?
O027 S00R C03F C045 -168.7(5) . . . . ?
C01T C02P C03W C04T 0.1(11) . . . . ?
C01T C03J C04A C04T 2.2(11) . . . . ?
C01U C02E C038 C03H -4.2(10) . . . . ?
C01V C02W C03L C04D 3.0(10) . . . . ?
C01V C029 C035 C04D -1.1(11) . . . . ?
C01W C02I C03S C04E 0.3(11) . . . . ?
C01W C02X C041 C04E -1.7(11) . . . . ?
C01X C026 C037 C042 2.7(10) . . . . ?
C01Y C02Z C04J C051 0.6(12) . . . . ?
C01Y C03B C04M C051 -2.5(13) . . . . ?
C01Z C02Y C03N C04S -0.3(9) . . . . ?
C02A C03F C045 C03Y 4.3(10) . . . . ?
C02A C043 C047 C03Y -4.0(9) . . . . ?
C02B C02C C02Q C02V -1.8(10) . . . . ?
C02B C02H C02N C02V 1.5(10) . . . . ?
C02C S00D C03V C02L 109.9(5) . . . . ?
C02C S00D C03V C03M -71.9(5) . . . . ?
C02C C02B C02H S00G 166.1(5) . . . . ?
C02C C02B C02H C02N -5.4(10) . . . . ?
C02C C02Q C02V C02N -2.1(10) . . . . ?
C02C C02Q C02V C9 -178.8(7) . . . . ?
C02D C03O C04Z C04W -0.1(12) . . . . ?
C02E S00O O01M Ti03 46.3(4) . . . . ?
C02E S00O C02P C01T -70.0(5) . . . . ?
C02E S00O C02P C03W 116.5(6) . . . . ?
C02E C01U C028 S009 176.8(4) . . . . ?
C02E C01U C028 C02T -3.6(8) . . . . ?
C02F C02U C04K C05G -16.8(12) . . . . ?
C02F C02U C04K C06E -144.4(8) . . . . ?
C02F C02U C04K C070 101.2(10) . . . . ?
C02F C02U C036 C024 -6.1(10) . . . . ?
C02G C02S C049 C052 -1.4(14) . . . . ?
C02G C03P C65 C052 3.6(14) . . . . ?
C02H S00G O01N Ti06 65.3(3) . . . . ?
C02H S00G C02Z C01Y -97.6(6) . . . . ?
C02H S00G C02Z C04J 83.6(6) . . . . ?
C02H C02B C02C S00D -166.9(5) . . . . ?
C02H C02B C02C C02Q 5.4(9) . . . . ?
C02H C02N C02V C02Q 2.2(10) . . . . ?
C02H C02N C02V C9 179.1(7) . . . . ?
C02I S00C O01I Ti02 -45.1(3) . . . . ?
C02I S00C C023 C02F -113.5(5) . . . . ?
C02I S00C C023 C022 72.5(5) . . . . ?
C02I C01W C02X S00E -178.6(4) . . . . ?
C02I C01W C02X C041 2.3(9) . . . . ?
C02I C01W O1 Ti02 28.5(9) . . . . ?
C02I C03S C04E C40 -176.2(8) . . . . ?
C02I C03S C04E C041 0.5(12) . . . . ?
C02J C03E C050 C05E -4.5(13) . . . . ?
C02J C03T C056 C05E 1.1(13) . . . . ?
C02K S00H C034 C04G -99.4(6) . . . . ?
C02K S00H C034 C031 83.6(6) . . . . ?
C02L C03R C04H C03D 2.0(11) . . . . ?
C02M S00J C03X C04V 96.0(7) . . . . ?
C02M S00J C03X C031 -81.1(6) . . . . ?
C02M C03I C04N C04F 0.4(14) . . . . ?
C02M C03I C04N C8 -178.7(9) . . . . ?
C02M C021 C032 S00F 179.0(5) . . . . ?
C02M C021 C032 C04F -4.6(11) . . . . ?
C02N C02V C9 C55 94.1(11) . . . . ?
C02N C02V C9 C58 -154.2(12) . . . . ?
C02N C02V C9 C60 -10.0(15) . . . . ?
C02N C02V C9 C57 133.7(15) . . . . ?
C02N C02V C9 C59 -111.3(13) . . . . ?
C02N C02V C9 C63 17.5(19) . . . . ?
O02O Ti08 O01G Ti03 -103.9(2) . . . . ?
O02O Ti08 O01G Na1 146.3(2) . . . . ?
O02O Ti08 O01J C033 -13.7(6) . . . . ?
O02O Ti08 O012 Ti06 -6.7(13) . . . . ?
O02O Ti08 O012 Na1 -116.9(11) . . . . ?
O02O S00S C03R C02L 8.4(7) . . . . ?
O02O S00S C03R C04H -173.1(6) . . . . ?
O02O S00S C040 C05O 141.9(9) . . . . ?
O02O S00S C040 C033 -35.7(8) . . . . ?
C02P S00O O01M Ti03 -61.6(4) . . . . ?
C02P S00O C02E C01U 101.2(6) . . . . ?
C02P S00O C02E C038 -81.8(5) . . . . ?
C02P C01T C03J S00A 166.5(5) . . . . ?
C02P C01T C03J C04A -7.3(9) . . . . ?
C02P C03W C04T C04A -5.5(11) . . . . ?
C02P C03W C04T C16 175.4(8) . . . . ?
C02Q C02V C9 C55 -89.3(12) . . . . ?
C02Q C02V C9 C58 22.4(15) . . . . ?
C02Q C02V C9 C60 166.7(12) . . . . ?
C02Q C02V C9 C57 -49.6(17) . . . . ?
C02Q C02V C9 C59 65.3(14) . . . . ?
C02Q C02V C9 C63 -165.8(17) . . . . ?
C02R C03A C04L C058 2.4(14) . . . . ?
C02R C03C C053 C058 -0.4(14) . . . . ?
C02S S00Q C048 C03U -88.0(6) . . . . ?
C02S S00Q C048 C04X 94.4(7) . . . . ?
C02S C02G C03P S00N 178.6(6) . . . . ?
C02S C02G C03P C65 -4.5(12) . . . . ?
C02S C049 C052 C7 -178.3(11) . . . . ?
C02S C049 C052 C65 0.3(15) . . . . ?
C02T C03H C038 C02E 2.9(10) . . . . ?
C02T C03H C054 C05W -60.7(10) . . . . ?
C02T C03H C054 C05X 64.1(11) . . . . ?
C02T C03H C054 C06B -177.6(8) . . . . ?
C02U C02F C023 S00C -173.7(5) . . . . ?
C02U C02F C023 C022 0.1(9) . . . . ?
C02W S009 C028 C01U -106.2(5) . . . . ?
C02W S009 C028 C02T 74.3(5) . . . . ?
C02W C01V C029 S00K -166.7(4) . . . . ?
C02W C01V C029 C035 7.3(10) . . . . ?
C02W C03L C04D C81 -178.5(7) . . . . ?
C02W C03L C04D C035 3.5(11) . . . . ?
C02X S00E C03C C02R -87.2(6) . . . . ?
C02X S00E C03C C053 96.2(7) . . . . ?
C02X C01W C02I S00C 179.7(5) . . . . ?
C02X C01W C02I C03S -1.6(9) . . . . ?
C02X C01W O1 Ti02 -150.4(5) . . . . ?
C02Y S00P C039 C03U 87.6(7) . . . . ?
C02Y S00P C039 C04Y -95.2(7) . . . . ?
C02Y C01Z C046 S00M 177.4(4) . . . . ?
C02Y C01Z C046 C04O -0.3(9) . . . . ?
C02Y C03N C04S C04O 0.6(10) . . . . ?
C02Y C03N C04S C05U 179.9(7) . . . . ?
C02Z S00G O01N Ti06 -45.3(4) . . . . ?
C02Z S00G C02H C02B 68.5(6) . . . . ?
C02Z S00G C02H C02N -119.5(5) . . . . ?
C02Z C01Y C03B S00I -179.9(5) . . . . ?
C02Z C01Y C03B C04M 1.2(10) . . . . ?
C02Z C04J C051 C04M -1.7(13) . . . . ?
C02Z C04J C051 C12 -178.8(10) . . . . ?
C03A S00R O027 Ti07 65.7(4) . . . . ?
C03A S00R C03F C02A -101.0(6) . . . . ?
C03A S00R C03F C045 79.7(5) . . . . ?
C03A C02R C03C S00E -171.2(5) . . . . ?
C03A C02R C03C C053 5.5(10) . . . . ?
C03A C04L C058 C48 -174.0(11) . . . . ?
C03A C04L C058 C053 2.8(16) . . . . ?
C03B S00I C03Z C05B 99.3(8) . . . . ?
C03B S00I C03Z C033 -87.1(7) . . . . ?
C03B C01Y C02Z S00G -178.9(5) . . . . ?
C03B C01Y C02Z C04J -0.3(10) . . . . ?
C03B C04M C051 C04J 2.7(14) . . . . ?
C03B C04M C051 C12 179.9(10) . . . . ?
C03C S00E C02X C01W 102.1(5) . . . . ?
C03C S00E C02X C041 -78.7(6) . . . . ?
C03C C02R C03A S00R 170.1(5) . . . . ?
C03C C02R C03A C04L -6.6(11) . . . . ?
C03C C053 C058 C04L -3.7(17) . . . . ?
C03C C053 C058 C48 173.0(11) . . . . ?
C03D C03M C03V S00D 177.1(6) . . . . ?
C03D C03M C03V C02L -4.6(10) . . . . ?
C03E S00N C03P C02G -98.6(7) . . . . ?
C03E S00N C03P C65 84.4(7) . . . . ?
C03E C02J C03T S00M -175.9(5) . . . . ?
C03E C02J C03T C056 0.6(9) . . . . ?
C03F S00R O027 Ti07 -43.6(5) . . . . ?
C03F S00R C03A C02R 80.7(6) . . . . ?
C03F S00R C03A C04L -102.4(7) . . . . ?
C03F C02A C043 S00B -174.2(4) . . . . ?
C03F C02A C043 C047 7.1(8) . . . . ?
C03G S00L C03O C02D -93.6(6) . . . . ?
C03G S00L C03O C04Z 88.7(6) . . . . ?
C03G C04C C04P C05H -178.9(7) . . . . ?
C03G C04C C04P C044 2.1(10) . . . . ?
C03H C02T C028 S009 -177.7(5) . . . . ?
C03H C02T C028 C01U 2.7(10) . . . . ?
C03I C02M C021 O01F 177.2(7) . . . . ?
C03I C02M C021 C032 1.1(10) . . . . ?
C03I C04N C8 C14 -92.9(13) . . . . ?
C03I C04N C8 C17 23.7(15) . . . . ?
C03I C04N C8 C19 174.3(12) . . . . ?
C03I C04N C8 C15 114(2) . . . . ?
C03I C04N C8 C76 -62(2) . . . . ?
C03I C04N C8 C20 -149(2) . . . . ?
C03J S00A C026 C01X -106.3(5) . . . . ?
C03J S00A C026 C037 73.7(5) . . . . ?
C03J C01T C02P S00O -167.1(4) . . . . ?
C03J C01T C02P C03W 6.2(9) . . . . ?
C03J C04A C04T C03W 4.4(12) . . . . ?
C03J C04A C04T C16 -176.5(8) . . . . ?
C03K C042 C057 C05Y -116.4(10) . . . . ?
C03K C042 C057 C06G 4.7(12) . . . . ?
C03K C042 C057 C066 123.2(9) . . . . ?
C03L C04D C81 C75 39.2(12) . . . . ?
C03L C04D C81 C74 129.2(13) . . . . ?
C03L C04D C81 C79 -63.0(19) . . . . ?
C03L C04D C81 C73 78.2(17) . . . . ?
C03L C04D C81 C78 -145.5(13) . . . . ?
C03L C04D C81 C80 -27(2) . . . . ?
C03L C04D C035 C029 -4.3(11) . . . . ?
C03M C03D C04H C03R -0.2(11) . . . . ?
C03M C03D C04Q C05Q 58.9(11) . . . . ?
C03M C03D C04Q C05R -180.0(9) . . . . ?
C03M C03D C04Q C068 -54.5(12) . . . . ?
C03N C04S C05U C05T -56.4(12) . . . . ?
C03N C04S C05U C05Z 63.6(11) . . . . ?
C03N C04S C05U C063 -174.6(8) . . . . ?
C03O S00L C03G C04C -85.6(6) . . . . ?
C03O S00L C03G C020 95.4(5) . . . . ?
C03O C02D C030 S00F -179.8(5) . . . . ?
C03O C02D C030 C04B -0.7(9) . . . . ?
C03P S00N C03E C02J 87.9(6) . . . . ?
C03P S00N C03E C050 -93.9(6) . . . . ?
C03P C02G C02S S00Q 178.9(6) . . . . ?
C03P C02G C02S C049 3.5(12) . . . . ?
C03R S00S O02O Ti08 -44.4(5) . . . . ?
C03R S00S C040 C05O -102.5(10) . . . . ?
C03R S00S C040 C033 80.0(7) . . . . ?
C03R C02L C03V S00D -175.5(5) . . . . ?
C03R C02L C03V C03M 6.3(9) . . . . ?
C03S C04E C40 C35 65.5(14) . . . . ?
C03S C04E C40 C37 -177.3(15) . . . . ?
C03S C04E C40 C38 -56.5(18) . . . . ?
C03S C04E C40 C34 -139.5(14) . . . . ?
C03S C04E C40 C36 130.6(16) . . . . ?
C03S C04E C40 C39 -29(2) . . . . ?
C03S C04E C041 C02X 0.2(12) . . . . ?
C03T S00M C046 C01Z 96.0(5) . . . . ?
C03T S00M C046 C04O -86.2(6) . . . . ?
C03T C02J C03E S00N 179.0(5) . . . . ?
C03T C02J C03E C050 0.9(9) . . . . ?
C03V S00D C02C C02B -76.1(6) . . . . ?
C03V S00D C02C C02Q 111.6(6) . . . . ?
C03V C02L C03R S00S 173.4(5) . . . . ?
C03V C02L C03R C04H -5.1(9) . . . . ?
C03W C04T C16 C85 -41.4(16) . . . . ?
C03W C04T C16 C83 108.9(15) . . . . ?
C03W C04T C16 C45 -150.2(11) . . . . ?
C03W C04T C16 C84 31.5(16) . . . . ?
C03W C04T C16 C82 141.9(18) . . . . ?
C03W C04T C16 C44 -115.7(19) . . . . ?
C03X S00J C02M C03I -74.9(7) . . . . ?
C03X S00J C02M C021 107.0(6) . . . . ?
C03X C04V C059 C04G 1.1(15) . . . . ?
C03X C04V C059 C33 174.7(12) . . . . ?
C03X C031 C034 S00H 172.6(5) . . . . ?
C03X C031 C034 C04G -4.5(10) . . . . ?
C03Z S00I C03B C01Y 102.8(6) . . . . ?
C03Z S00I C03B C04M -78.3(7) . . . . ?
C03Z C05B C064 C05O -9(2) . . . . ?
C03Z C05B C064 C72 177.8(13) . . . . ?
C03Z C033 C040 S00S 170.2(6) . . . . ?
C03Z C033 C040 C05O -7.2(14) . . . . ?
C04A C04T C16 C85 139.6(11) . . . . ?
C04A C04T C16 C83 -70.2(18) . . . . ?
C04A C04T C16 C45 30.8(13) . . . . ?
C04A C04T C16 C84 -147.6(14) . . . . ?
C04A C04T C16 C82 -37(2) . . . . ?
C04A C04T C16 C44 65.3(19) . . . . ?
C04B C04W C04Z C03O -2.7(13) . . . . ?
C04B C04W C53 C11 9(2) . . . . ?
C04B C04W C53 C50 120.1(19) . . . . ?
C04B C04W C53 C51 -108.5(19) . . . . ?
C04B C04W C53 C49 53(2) . . . . ?
C04B C04W C53 C52 -74(3) . . . . ?
C04B C04W C53 C54 152(2) . . . . ?
C04C C03G C020 O014 178.5(6) . . . . ?
C04C C03G C020 C02K -1.5(9) . . . . ?
C04C C04P C05H C06D -114.0(11) . . . . ?
C04C C04P C05H C062 -1.4(13) . . . . ?
C04C C04P C05H C069 122.5(10) . . . . ?
C04C C04P C044 C02K -2.3(10) . . . . ?
C04F C04N C8 C14 87.9(12) . . . . ?
C04F C04N C8 C17 -155.4(11) . . . . ?
C04F C04N C8 C19 -4.8(17) . . . . ?
C04F C04N C8 C15 -66(2) . . . . ?
C04F C04N C8 C76 119(2) . . . . ?
C04F C04N C8 C20 32(2) . . . . ?
C04H C03D C03M C03V 1.5(11) . . . . ?
C04H C03D C04Q C05Q -127.1(10) . . . . ?
C04H C03D C04Q C05R -6.0(13) . . . . ?
C04H C03D C04Q C068 119.5(11) . . . . ?
C04K C02U C036 C024 171.1(7) . . . . ?
C04N C04F C032 S00F -177.3(7) . . . . ?
C04N C04F C032 C021 6.2(13) . . . . ?
C04O C04S C05U C05T 122.8(9) . . . . ?
C04O C04S C05U C05Z -117.2(11) . . . . ?
C04O C04S C05U C063 4.6(12) . . . . ?
C04Q C03D C03M C03V 176.0(7) . . . . ?
C04Q C03D C04H C03R -174.4(7) . . . . ?
C04S C04O C046 S00M -177.0(5) . . . . ?
C04S C04O C046 C01Z 0.6(11) . . . . ?
C04U C03Y C045 C03F -176.1(7) . . . . ?
C04U C03Y C047 C043 176.2(6) . . . . ?
C04V C03X C031 O01Q -179.7(7) . . . . ?
C04V C03X C031 C034 4.6(10) . . . . ?
C04W C04B C030 S00F 176.8(7) . . . . ?
C04W C04B C030 C02D -2.3(12) . . . . ?
C04X C05S C92 C91 173.0(15) . . . . ?
C04X C05S C92 C86 -54.6(17) . . . . ?
C04X C05S C92 C89 61.0(17) . . . . ?
C04X C05S C92 C77 -151(4) . . . . ?
C04X C05S C92 C88 20(3) . . . . ?
C04X C05S C92 C90 112(3) . . . . ?
C04Y C05S C92 C91 -13(2) . . . . ?
C04Y C05S C92 C86 119.2(14) . . . . ?
C04Y C05S C92 C89 -125.2(13) . . . . ?
C04Y C05S C92 C77 23(4) . . . . ?
C04Y C05S C92 C88 -166(3) . . . . ?
C04Y C05S C92 C90 -74(3) . . . . ?
C04Z C04W C53 C11 -174.1(14) . . . . ?
C04Z C04W C53 C50 -63(2) . . . . ?
C04Z C04W C53 C51 69(2) . . . . ?
C04Z C04W C53 C49 -130.0(19) . . . . ?
C04Z C04W C53 C52 103(3) . . . . ?
C04Z C04W C53 C54 -31(3) . . . . ?
C05B C03Z C033 O01J -177.3(8) . . . . ?
C05B C03Z C033 C040 2.3(12) . . . . ?
C05B C064 C72 C66 -119(2) . . . . ?
C05B C064 C72 C68 -27(2) . . . . ?
C05B C064 C72 C70 123(2) . . . . ?
C05B C064 C72 C67 -57(2) . . . . ?
C05B C064 C72 C69 38(3) . . . . ?
C05B C064 C72 C71 -167(3) . . . . ?
C05H C04P C044 C02K 178.6(6) . . . . ?
C7 C052 C65 C03P 177.1(11) . . . . ?
C05O C064 C72 C66 67(2) . . . . ?
C05O C064 C72 C68 159.8(17) . . . . ?
C05O C064 C72 C70 -50(2) . . . . ?
C05O C064 C72 C67 130(2) . . . . ?
C05O C064 C72 C69 -135(2) . . . . ?
C05O C064 C72 C71 19(3) . . . . ?
C05S C04X C048 S00Q -179.6(9) . . . . ?
C05S C04X C048 C03U 2.7(14) . . . . ?
C05S C04Y C039 S00P -177.1(8) . . . . ?
C05S C04Y C039 C03U 0.2(14) . . . . ?
C1 C7 C052 C049 42.0(17) . . . . ?
C1 C7 C052 C65 -136.4(13) . . . . ?
C5 C7 C052 C049 -76.4(15) . . . . ?
C5 C7 C052 C65 105.2(12) . . . . ?
C81 C04D C035 C029 177.7(7) . . . . ?
C020 C02K C044 C04P 0.7(9) . . . . ?
C020 C03G C04C C04P -0.2(11) . . . . ?
C021 C02M C03I C04N 0.9(12) . . . . ?
C022 C024 C036 C02U -1.2(10) . . . . ?
C023 S00C O01I Ti02 63.8(3) . . . . ?
C023 S00C C02I C01W -98.9(6) . . . . ?
C023 S00C C02I C03S 82.3(5) . . . . ?
C023 C02F C02U C04K -170.7(6) . . . . ?
C023 C02F C02U C036 6.6(9) . . . . ?
C023 C022 C024 S00B -164.6(5) . . . . ?
C023 C022 C024 C036 7.9(9) . . . . ?
C024 S00B C043 C02A 109.3(5) . . . . ?
C024 S00B C043 C047 -72.0(5) . . . . ?
C024 C022 C023 S00C 166.4(4) . . . . ?
C024 C022 C023 C02F -7.5(9) . . . . ?
C025 S00K O01O Ti01 47.3(4) . . . . ?
C025 S00K C029 C01V -69.9(6) . . . . ?
C025 S00K C029 C035 115.9(6) . . . . ?
C025 C01X C026 S00A 177.1(4) . . . . ?
C025 C01X C026 C037 -3.0(9) . . . . ?
C025 C03K C042 C037 3.4(10) . . . . ?
C025 C03K C042 C057 -178.4(7) . . . . ?
C026 S00A C03J C01T 78.8(5) . . . . ?
C026 S00A C03J C04A -107.5(6) . . . . ?
C026 C01X C025 S00K -178.3(5) . . . . ?
C026 C01X C025 C03K 3.8(10) . . . . ?
C026 C037 C042 C03K -2.8(10) . . . . ?
C026 C037 C042 C057 178.9(7) . . . . ?
C27 C05E C050 C03E -174.5(10) . . . . ?
C27 C05E C056 C03T 176.2(11) . . . . ?
C028 S009 C02W C01V 78.6(5) . . . . ?
C028 S009 C02W C03L -106.7(5) . . . . ?
C028 C01U C02E S00O -178.8(4) . . . . ?
C028 C01U C02E C038 4.5(9) . . . . ?
C028 C02T C03H C038 -2.2(10) . . . . ?
C028 C02T C03H C054 178.6(7) . . . . ?
C029 S00K O01O Ti01 -60.7(4) . . . . ?
C029 S00K C025 C01X 100.1(6) . . . . ?
C029 S00K C025 C03K -81.8(6) . . . . ?
C029 C01V C02W S009 166.5(5) . . . . ?
C029 C01V C02W C03L -8.1(9) . . . . ?
C030 S00F C032 C04F 81.4(7) . . . . ?
C030 S00F C032 C021 -102.1(6) . . . . ?
C030 C02D C03O S00L -175.9(4) . . . . ?
C030 C02D C03O C04Z 1.8(9) . . . . ?
C030 C04B C04W C04Z 3.9(14) . . . . ?
C030 C04B C04W C53 -178.9(9) . . . . ?
C031 C03X C04V C059 -3.0(13) . . . . ?
C032 S00F C030 C02D 84.3(5) . . . . ?
C032 S00F C030 C04B -94.7(6) . . . . ?
C032 C04F C04N C03I -4.0(14) . . . . ?
C032 C04F C04N C8 175.2(10) . . . . ?
C033 C03Z C05B C064 5.5(17) . . . . ?
C034 S00H C02K C020 -93.5(5) . . . . ?
C034 S00H C02K C044 89.4(5) . . . . ?
C034 C04G C059 C04V -1.1(14) . . . . ?
C034 C04G C059 C33 -174.5(12) . . . . ?
C035 C04D C81 C75 -142.8(11) . . . . ?
C035 C04D C81 C74 -52.9(16) . . . . ?
C035 C04D C81 C79 114.9(16) . . . . ?
C035 C04D C81 C73 -103.8(18) . . . . ?
C035 C04D C81 C78 32.4(15) . . . . ?
C035 C04D C81 C80 151(2) . . . . ?
C036 C02U C04K C05G 166.1(9) . . . . ?
C036 C02U C04K C06E 38.4(11) . . . . ?
C036 C02U C04K C070 -76.0(11) . . . . ?
C037 C042 C057 C05Y 61.7(11) . . . . ?
C037 C042 C057 C06G -177.1(8) . . . . ?
C037 C042 C057 C066 -58.6(10) . . . . ?
C038 C03H C054 C05W 120.2(9) . . . . ?
C038 C03H C054 C05X -115.0(10) . . . . ?
C038 C03H C054 C06B 3.3(11) . . . . ?
C039 S00P C02Y C01Z -90.9(5) . . . . ?
C039 S00P C02Y C03N 91.3(5) . . . . ?
C039 C03U C048 S00Q -177.0(6) . . . . ?
C039 C03U C048 C04X 0.7(10) . . . . ?
C039 C04Y C05S C04X 2.8(15) . . . . ?
C039 C04Y C05S C92 -171.3(11) . . . . ?
C40 C04E C041 C02X 176.9(8) . . . . ?
C040 S00S O02O Ti08 64.8(5) . . . . ?
C040 S00S C03R C02L -102.9(6) . . . . ?
C040 S00S C03R C04H 75.6(6) . . . . ?
C040 C05O C064 C05B 4(2) . . . . ?
C040 C05O C064 C72 177.6(13) . . . . ?
C041 C04E C40 C35 -111.0(13) . . . . ?
C041 C04E C40 C37 6(2) . . . . ?
C041 C04E C40 C38 127.1(16) . . . . ?
C041 C04E C40 C34 44.1(16) . . . . ?
C041 C04E C40 C36 -45.8(19) . . . . ?
C041 C04E C40 C39 154.1(17) . . . . ?
C042 C03K C025 S00K 177.7(6) . . . . ?
C042 C03K C025 C01X -4.2(11) . . . . ?
C043 S00B C024 C022 -81.2(5) . . . . ?
C043 S00B C024 C036 106.5(6) . . . . ?
C043 C02A C03F S00R 173.4(4) . . . . ?
C043 C02A C03F C045 -7.4(9) . . . . ?
C044 C02K C020 O014 -178.9(5) . . . . ?
C044 C02K C020 C03G 1.2(8) . . . . ?
C044 C04P C05H C06D 65.0(11) . . . . ?
C044 C04P C05H C062 177.6(8) . . . . ?
C044 C04P C05H C069 -58.5(12) . . . . ?
C045 C03Y C04U C05A -115.1(9) . . . . ?
C045 C03Y C04U C05I 1.0(12) . . . . ?
C045 C03Y C04U C067 124.7(10) . . . . ?
C045 C03Y C047 C043 0.7(10) . . . . ?
C046 S00M C03T C02J -95.3(6) . . . . ?
C046 S00M C03T C056 88.2(7) . . . . ?
C046 C01Z C02Y S00P -177.6(4) . . . . ?
C046 C01Z C02Y C03N 0.1(8) . . . . ?
C046 C04O C04S C03N -0.7(11) . . . . ?
C046 C04O C04S C05U 180.0(7) . . . . ?
C047 C03Y C04U C05A 69.6(10) . . . . ?
C047 C03Y C04U C05I -174.3(8) . . . . ?
C047 C03Y C04U C067 -50.6(11) . . . . ?
C047 C03Y C045 C03F -0.8(10) . . . . ?
C048 S00Q C02S C02G 103.4(6) . . . . ?
C048 S00Q C02S C049 -81.2(8) . . . . ?
C048 C03U C039 S00P 175.1(5) . . . . ?
C048 C03U C039 C04Y -2.0(11) . . . . ?
C048 C04X C05S C04Y -4.3(16) . . . . ?
C048 C04X C05S C92 170.1(11) . . . . ?
C049 C052 C65 C03P -1.4(15) . . . . ?
C050 C05E C27 C13 162.8(17) . . . . ?
C050 C05E C27 C22 -77(3) . . . . ?
C050 C05E C27 C23 54(2) . . . . ?
C050 C05E C27 C21 2(3) . . . . ?
C050 C05E C27 C25 126(3) . . . . ?
C050 C05E C27 C26 -91(3) . . . . ?
C050 C05E C056 C03T -4.3(15) . . . . ?
C052 C7 C2 C4 97(3) . . . . ?
C052 C7 C4 C2 -103(3) . . . . ?
C53 C04W C04Z C03O 180.0(9) . . . . ?
C054 C03H C038 C02E -177.9(7) . . . . ?
C056 C05E C27 C13 -18(2) . . . . ?
C056 C05E C27 C22 102(3) . . . . ?
C056 C05E C27 C23 -126(2) . . . . ?
C056 C05E C27 C21 -178(2) . . . . ?
C056 C05E C27 C25 -55(3) . . . . ?
C056 C05E C27 C26 89(3) . . . . ?
C056 C05E C050 C03E 5.9(15) . . . . ?
C059 C04G C034 S00H -174.2(7) . . . . ?
C059 C04G C034 C031 2.8(12) . . . . ?
C064 C05O C040 S00S -173.3(12) . . . . ?
C064 C05O C040 C033 4(2) . . . . ?
C3 C7 C052 C049 170.6(13) . . . . ?
C3 C7 C052 C65 -8(2) . . . . ?
C10 C33 C059 C04G 2(2) . . . . ?
C10 C33 C059 C04V -171.5(15) . . . . ?
C24 C12 C051 C04J -6(2) . . . . ?
C24 C12 C051 C04M 176.5(16) . . . . ?
C62 C12 C051 C04J -131.6(12) . . . . ?
C62 C12 C051 C04M 51.3(14) . . . . ?
C87 C12 C051 C04J 111.3(16) . . . . ?
C87 C12 C051 C04M -65.8(19) . . . . ?
C28 C33 C059 C04G 119.8(14) . . . . ?
C28 C33 C059 C04V -53.3(17) . . . . ?
C31 C33 C059 C04G -137.7(14) . . . . ?
C31 C33 C059 C04V 49(2) . . . . ?
C41 C48 C058 C04L 43.0(19) . . . . ?
C41 C48 C058 C053 -133.7(15) . . . . ?
C42 C48 C058 C04L -73.7(19) . . . . ?
C42 C48 C058 C053 109.7(16) . . . . ?
C43 C48 C058 C04L 173.9(15) . . . . ?
C43 C48 C058 C053 -3(2) . . . . ?
C61 C12 C051 C04J 54(2) . . . . ?
C61 C12 C051 C04M -123.0(17) . . . . ?
C64 C12 C051 C04J 152(3) . . . . ?
C64 C12 C051 C04M -25(3) . . . . ?
C18 C12 C051 C04J -38(2) . . . . ?
C18 C12 C051 C04M 145.1(16) . . . . ?
C29 C33 C059 C04G 19(3) . . . . ?
C29 C33 C059 C04V -154(3) . . . . ?
C30 C33 C059 C04G 153(3) . . . . ?
C30 C33 C059 C04V -20(4) . . . . ?
C32 C33 C059 C04G -78(2) . . . . ?
C32 C33 C059 C04V 109(2) . . . . ?
C46 C48 C058 C04L -43(2) . . . . ?
C46 C48 C058 C053 140.8(19) . . . . ?
C47 C48 C058 C04L 144(2) . . . . ?
C47 C48 C058 C053 -33(3) . . . . ?
C56 C48 C058 C04L -132.3(16) . . . . ?
C56 C48 C058 C053 51.0(18) . . . . ?
Na01 Ti02 O00W Ti07 -110.6(4) . . . . ?
Na01 Ti05 O00T Ti02 94.5(12) . . . . ?
Na01 Ti07 O00W Ti02 111.7(4) . . . . ?
Na01 Ti07 O01B Ti01 110.0(2) . . . . ?
Na01 Ti07 O01H C02R 124.5(6) . . . . ?
Na01 S00F C030 C02D -27.2(5) . . . . ?
Na01 S00F C030 C04B 153.8(5) . . . . ?
Na01 S00F C032 C04F -173.7(6) . . . . ?
Na01 S00F C032 C021 2.8(7) . . . . ?
Na01 O01F C021 C02M 174.9(5) . . . . ?
Na01 O01F C021 C032 -9.1(9) . . . . ?
Na01 O015 C02D C03O -145.8(5) . . . . ?
Na01 O015 C02D C030 34.8(6) . . . . ?
O1 Ti02 O00W Ti07 -64.0(3) . . . . ?
O1 Ti02 O00W Na01 46.57(18) . . . . ?
O1 C01W C02I S00C 0.7(9) . . . . ?
O1 C01W C02I C03S 179.4(6) . . . . ?
O1 C01W C02X S00E 0.4(8) . . . . ?
O1 C01W C02X C041 -178.7(6) . . . . ?
C2 C7 C052 C049 130(5) . . . . ?
C2 C7 C052 C65 -48(5) . . . . ?
C4 C7 C052 C049 -149(4) . . . . ?
C4 C7 C052 C65 33(4) . . . . ?
C6 C7 C052 C049 5(6) . . . . ?
C6 C7 C052 C65 -173(5) . . . . ?
C6 C7 C2 C4 -128(4) . . . . ?
C6 C7 C4 C2 104(7) . . . . ?
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 -0.081 -0.778 -0.470 7207.5 1475.3 ?
2 0.092 -0.009 0.970 113.1 25.7 ?
3 0.092 0.509 0.470 113.1 25.6 ?
4 0.500 0.500 0.000 230.3 51.8 ?
5 0.500 1.000 0.500 230.3 51.8 ?
6 0.908 0.009 0.030 113.1 24.9 ?
7 0.908 0.491 0.530 113.1 25.0 ?
