# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Sm2Ti7
_database_code_depnum_ccdc_archive 'CCDC 2392362'
loop_
_audit_author_name
_audit_author_address
'Xiang-Jian Kong'
;Xiamen University
China
;
_audit_update_record             
;
2024-10-19 deposited with the CCDC.	2024-11-15 downloaded from the CCDC.
;
_audit_creation_date             2024-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C226 H334 O42 Sm2 Ti7'
_chemical_formula_sum            'C226 H334 O42 Sm2 Ti7'
_chemical_formula_weight         4358.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         C226H334O42Sm2Ti7
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.7017(8)
_cell_length_b                   22.2762(8)
_cell_length_c                   31.0854(9)
_cell_angle_alpha                72.953(3)
_cell_angle_beta                 87.194(3)
_cell_angle_gamma                63.073(4)
_cell_volume                     12160.3(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19485
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      51.1510
_cell_measurement_theta_min      2.3510
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.357
_exptl_absorpt_coefficient_mu    5.931
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 12 -5 0.0456
-5 -12 5 0.0456
-11 -13 -5 0.0390
10 3 -13 0.0491
-10 -1 13 0.0674
11 12 7 0.0271

_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9915 12.3365 -4.9311 0.0981 0.1677 -0.9809
-4.9915 -12.3365 4.9311 -0.0981 -0.1677 0.9809
-10.9385 -12.8135 -4.7764 -0.5624 0.3406 0.7534
9.8395 3.1506 -12.9025 -0.3851 -0.6256 -0.6785
-9.7338 -1.0343 13.0769 0.4379 0.7129 0.5477
11.2466 12.1585 7.3953 0.6601 -0.4059 -0.6321

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1543
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79692
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        51.641
_diffrn_reflns_theta_max         51.641
_diffrn_reflns_theta_min         2.335
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  29.00   0.50    1.60    --    0.62 -71.00 109.00   80
  2  ω    -68.00 -18.00   0.50    1.60    --    0.62 -71.00 109.00  100
  3  ω   -124.00 -33.00   0.50    8.00    --  -60.48 -71.00 109.00  182
  4  ω    -36.00   7.00   0.50    8.00    --  -60.48  71.00-119.00   86
  5  ω     -3.00  45.00   0.50    8.00    --   61.73 -71.00 109.00   96
  6  ω     34.00 129.00   0.50    8.00    --   61.73  71.00-119.00  190
  7  ω     14.00  40.00   0.50    1.60    --    0.62 -99.00 -30.00   52
  8  ω    -27.00  56.00   0.50    1.60    --    0.62  71.00-119.00  166
  9  ω    -38.00  14.00   0.50    8.00    --  -60.48  38.00-150.00  104
 10  ω    -34.00  14.00   0.50    8.00    --  -60.48  77.00  30.00   96
 11  ω    -19.00  17.00   0.50    8.00    --  -60.48  19.00  30.00   72
 12  ω   -110.00 -16.00   0.50    8.00    --  -60.48 125.00-120.00  188
 13  ω   -109.00 -13.00   0.50    8.00    --  -60.48 125.00   0.00  192
 14  ω    -79.00 -51.00   0.50    8.00    --  -60.48  77.00  30.00   56
 15  ω    -39.00  -9.00   0.50    8.00    --  -60.48  38.00-180.00   60
 16  ω    -61.00   9.00   0.50    8.00    --  -60.48  57.00-150.00  140
 17  ω   -130.00-105.00   0.50    8.00    --  -60.48 -99.00  60.00   50
 18  ω    -87.00 -51.00   0.50    8.00    --  -60.48 125.00 -30.00   72
 19  ω      8.00  60.00   0.50    8.00    --   61.73 -57.00  30.00  104
 20  ω    -11.00  29.00   0.50    8.00    --   61.73 -19.00 -90.00   80
 21  ω     80.00 105.00   0.50    8.00    --   61.73 125.00  60.00   50
 22  ω     81.00 135.00   0.50    8.00    --   61.73 125.00 120.00  108
 23  ω     94.00 136.00   0.50    8.00    --   61.73  77.00 120.00   84
 24  ω     39.00  98.00   0.50    8.00    --   61.73-125.00   0.00  118
 25  ω     52.00  84.00   0.50    8.00    --   61.73 -71.00 109.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0085809000
_diffrn_orient_matrix_UB_12      0.0210833000
_diffrn_orient_matrix_UB_13      0.0415419000
_diffrn_orient_matrix_UB_21      -0.0830902000
_diffrn_orient_matrix_UB_22      0.0457327000
_diffrn_orient_matrix_UB_23      -0.0037128000
_diffrn_orient_matrix_UB_31      -0.0075463000
_diffrn_orient_matrix_UB_32      -0.0639890000
_diffrn_orient_matrix_UB_33      0.0312047000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11268
_reflns_number_total             26124
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2438
_refine_ls_number_reflns         26124
_refine_ls_number_restraints     3086
_refine_ls_R_factor_all          0.2042
_refine_ls_R_factor_gt           0.1156
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1670P)²+21.2346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3034
_refine_ls_wR_factor_ref         0.3564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C154-C128 = C11-C124 = C99-C145 = C169-C184 = C185-C180 = C187-C16 = C77-C12 =
  C161-C49 = C211-C92 = C59-C88 = C201-C56 = C177-C60 = C150-C72 = C190-C68 =
 C222-C44 = C226-C40 = C170-C140 = C174-C144 = C202-C162 = C153-C166 = C192-C26
 = C215-C30 = C104-C220 = C100-C82 = C112-C194 = C116-C172 = C119-C212 = C206-
 C216
 1.48 with sigma of 0.01
 C13-C187 = C187-C151 = C187-C33 = C101-C77 = C79-C77 = C77-C141 = C163-C172 =
 C29-C172 = C65-C172 = C75-C194 = C67-C194 = C103-C194 = C169-C71 = C169-C204 =
 C25-C169 = C185-C17 = C213-C185 = C185-C41 = C11-C83 = C109-C11 = C11-C123 =
 C31-C154 = C139-C154 = C89-C154 = C145-C121 = C149-C145 = C19-C145 = C93-C161 =
  C161-C159 = C43-C59 = C55-C59 = C175-C59 = C211-C85 = C219-C211 = C211-C209 =
 C206-C156 = C183-C206 = C111-C206 = C165-C119 = C129-C119 = C53-C119 = C191-
 C202 = C9-C202 = C179-C202 = C7-C153 = C153-C125 = C153-C135 = C215-C137 =
 C215-C224 = C223-C215 = C81-C192 = C95-C192 = C5-C192 = C37-C174 = C73-C174 =
 C2-C174 = C35-C82 = C217-C82 = C131-C82 = C45-C170 = C171-C170 = C155-C170 =
 C181-C226 = C173-C226 = C225-C226 = C107-C222 = C157-C222 = C61-C222 = C23-
 C150 = C57-C150 = C167-C150 = C189-C190 = C21-C190 = C47-C190 = C51-C201 =
 C201-C39 = C221-C201 = C193-C177 = C27-C177 = C15-C220 = C3-C220 = C147-C220
 1.52 with sigma of 0.01
 O5-C127 = C205-C127
 1.45 with sigma of 0.01
 O6-C76 = C196-C76
 1.45 with sigma of 0.01
 C177-C133
 1.52 with sigma of 0.01
 C161-C143
 1.52 with sigma of 0.01
 C63-C203
 1.48 with sigma of 0.01
 C87-C91
 1.45 with sigma of 0.01
 C223-C224
 2.48 with sigma of 0.01
 C183-C111
 2.48 with sigma of 0.01
 C137-C223
 2.48 with sigma of 0.01
 C3-C147
 2.48 with sigma of 0.01
 C111-C156
 2.48 with sigma of 0.01
 C147-C15
 2.48 with sigma of 0.01
 C224-C137
 2.48 with sigma of 0.01
 C15-C3
 2.48 with sigma of 0.01
 C156-C183
 2.48 with sigma of 0.01
 C135-C125
 2.48 with sigma of 0.01
 C7-C135
 2.48 with sigma of 0.01
 C125-C7
 2.48 with sigma of 0.01
 C45-C155
 2.48 with sigma of 0.01
 C155-C171
 2.48 with sigma of 0.01
 C171-C45
 2.48 with sigma of 0.01
 C85-C209
 2.48 with sigma of 0.01
 C219-C85
 2.48 with sigma of 0.01
 C209-C219
 2.48 with sigma of 0.01
 C193-C27
 2.48 with sigma of 0.01
 C133-C27
 2.45 with sigma of 0.01
 C27-C193
 2.45 with sigma of 0.01
 C193-C133
 2.45 with sigma of 0.01
 C143-C93
 2.48 with sigma of 0.01
 C93-C159
 2.48 with sigma of 0.01
 C159-C143
 2.48 with sigma of 0.01
 C141-C79
 2.48 with sigma of 0.01
 C101-C141
 2.48 with sigma of 0.01
 C79-C101
 2.48 with sigma of 0.01
 C141-C101
 2.48 with sigma of 0.01
 C19-C121
 2.45 with sigma of 0.01
 C121-C149
 2.45 with sigma of 0.01
 H22C-H20E
 2.21 with sigma of 0.01
 C149-C19
 2.45 with sigma of 0.01
 C5-C95
 2.45 with sigma of 0.01
 C95-C81
 2.45 with sigma of 0.01
 C81-C5
 2.45 with sigma of 0.01
 H28-H13J
 2.15 with sigma of 0.01
 C161-C143 \\sim C161-C227
 with sigma of 0.02
 C161-C93 \\sim C161-C93A
 with sigma of 0.02
 C159-C161 \\sim C1A-C161
 with sigma of 0.02
 C192-C81 \\sim C192-C81A
 with sigma of 0.02
 C192-C5 \\sim C192-C5A
 with sigma of 0.02
 C192-C95 \\sim C192-C95A
 with sigma of 0.02
 C170-C45 \\sim C170-C45A
 with sigma of 0.02
 C170-C155 \\sim C170-C228
 with sigma of 0.02
 C170-C171 \\sim C170-C1B
 with sigma of 0.02
 C190-C21 \\sim C190-C21A
 with sigma of 0.02
 C190-C47 \\sim C190-C47A
 with sigma of 0.02
 C190-C189 \\sim C190-C229
 with sigma of 0.02
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.015 and sigma
for terminal atoms of 0.03 within 2A
C159 \\sim C161 \\sim C93 \\sim C143 \\sim C227 \\sim C1A \\sim C93A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C192 \\sim C81A \\sim C5A \\sim C95 \\sim C81 \\sim C95A \\sim C5: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C170 \\sim C155 \\sim C171 \\sim C45 \\sim C228 \\sim C45A \\sim C1B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C190 \\sim C21 \\sim C47 \\sim C189 \\sim C47A \\sim C229 \\sim C21A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C227)=Sof(H22M)=Sof(H22N)=Sof(H22O)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=1-FVAR(1)
 Sof(C159)=Sof(H15S)=Sof(H15T)=Sof(H15U)=Sof(C93)=Sof(H93A)=Sof(H93B)=
 Sof(H93C)=Sof(C143)=Sof(H14J)=Sof(H14K)=Sof(H14L)=FVAR(1)
 Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=Sof(C81A)=Sof(H81D)=Sof(H81E)=
 Sof(H81F)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(2)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(2)
 Sof(C228)=Sof(H22P)=Sof(H22Q)=Sof(H22R)=Sof(C45A)=Sof(H45D)=Sof(H45E)=
 Sof(H45F)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(3)
 Sof(C155)=Sof(H15M)=Sof(H15N)=Sof(H15O)=Sof(C171)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(3)
 Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C229)=Sof(H22S)=Sof(H22T)=
 Sof(H22U)=Sof(C21A)=Sof(H21M)=Sof(H21N)=Sof(H21O)=1-FVAR(4)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C189)=Sof(H18I)=Sof(H18J)=Sof(H18K)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C76(H76A,H76B), C132(H13A,H13B), C188(H18A,H18B), C113(H11A,H11B), C63(H63A,
 H63B), C127(H12J,H12K), C69(H69A,H69B), C87(H87A,H87B)
5.b Me refined with riding coordinates:
 C152(H15A,H15B,H15C), C156(H15D,H15E,H15F), C196(H19A,H19B,H19C), C204(H20A,
 H20B,H20C), C224(H22A,H22B,H22C), C57(H57A,H57B,H57C), C115(H11C,H11D,H11E),
 C29(H29A,H29B,H29C), C117(H11F,H11G,H11H), C15(H15G,H15H,H15I), C121(H12A,H12B,
 H12C), C61(H61A,H61B,H61C), C123(H12D,H12E,H12F), C31(H31A,H31B,H31C),
 C125(H12G,H12H,H12I), C2(H2A,H2B,H2C), C129(H12L,H12M,H12N), C65(H65A,H65B,
 H65C), C131(H13C,H13D,H13E), C33(H33A,H33B,H33C), C67(H67A,H67B,H67C),
 C135(H13F,H13G,H13H), C17(H17A,H17B,H17C), C137(H13I,H13J,H13K), C139(H13L,
 H13M,H13N), C35(H35A,H35B,H35C), C141(H14A,H14B,H14C), C71(H71A,H71B,H71C),
 C9(H9A,H9B,H9C), C73(H73A,H73B,H73C), C147(H14D,H14E,H14F), C37(H37A,H37B,
 H37C), C149(H14G,H14H,H14I), C75(H75A,H75B,H75C), C151(H15J,H15K,H15L),
 C19(H19D,H19E,H19F), C155(H15M,H15N,H15O), C39(H39A,H39B,H39C), C157(H15P,H15Q,
 H15R), C79(H79A,H79B,H79C), C159(H15S,H15T,H15U), C5(H5A,H5B,H5C), C81(H81A,
 H81B,H81C), C163(H16A,H16B,H16C), C41(H41A,H41B,H41C), C165(H16D,H16E,H16F),
 C83(H83A,H83B,H83C), C167(H16G,H16H,H16I), C21(H21A,H21B,H21C), C85(H85A,H85B,
 H85C), C171(H17D,H17E,H17F), C43(H43A,H43B,H43C), C173(H17G,H17H,H17I),
 C175(H17J,H17K,H17L), C89(H89A,H89B,H89C), C179(H17M,H17N,H17O), C45(H45A,H45B,
 H45C), C181(H18C,H18D,H18E), C91(H91A,H91B,H91C), C183(H18F,H18G,H18H),
 C23(H23A,H23B,H23C), C93(H93A,H93B,H93C), C47(H47A,H47B,H47C), C189(H18I,H18J,
 H18K), C95(H95A,H95B,H95C), C191(H19G,H19H,H19I), C3(H3A,H3B,H3C), C193(H19J,
 H19K,H19L), C25(H25A,H25B,H25C), C101(H10A,H10B,H10C), C203(H20D,H20E,H20F),
 C51(H51A,H51B,H51C), C205(H20G,H20H,H20I), C103(H10D,H10E,H10F), C207(H20J,
 H20K,H20L), C13(H13O,H13P,H13Q), C209(H20M,H20N,H20O), C53(H53A,H53B,H53C),
 C213(H21D,H21E,H21F), C107(H10G,H10H,H10I), C27(H27A,H27B,H27C), C217(H21G,
 H21H,H21I), C109(H10J,H10K,H10L), C219(H21J,H21K,H21L), C55(H55A,H55B,H55C),
 C221(H22D,H22E,H22F), C111(H11I,H11J,H11K), C223(H22G,H22H,H22I), C7(H7A,H7B,
 H7C), C225(H22J,H22K,H22L), C133(H13R,H13S,H13T), C143(H14J,H14K,H14L),
 C227(H22M,H22N,H22O), C1A(H1AA,H1AB,H1AC), C93A(H93D,H93E,H93F), C95A(H95D,
 H95E,H95F), C81A(H81D,H81E,H81F), C5A(H5AA,H5AB,H5AC), C228(H22P,H22Q,H22R),
 C45A(H45D,H45E,H45F), C1B(H1BA,H1BB,H1BC), C47A(H47D,H47E,H47F), C229(H22S,
 H22T,H22U), C21A(H21M,H21N,H21O)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C18(H18), C24(H24), C28(H28), C32(H32), C38(H38),
 C42(H42), C46(H46), C54(H54), C58(H58), C62(H62), C66(H66), C70(H70), C74(H74),
  C86(H86), C90(H90), C94(H94), C98(H98), C102(H102), C106(H106), C110(H110),
 C114(H114), C118(H118), C122(H122), C126(H126), C130(H130), C138(H138),
 C142(H142), C146(H146), C160(H160), C164(H164), C168(H168), C178(H178),
 C182(H182), C186(H186), C210(H210), C214(H214), C218(H218), C195(H195),
 C197(H197), C199(H199)
5.d Fitted hexagon refined as free rotating group:
 C8(C10,C12,C14,C16,C18), C22(C24,C26,C28,C30,C32), C36(C38,C40,C42,C44,C46),
 C52(C54,C56,C58,C60,C62), C64(C66,C68,C70,C72,C74), C84(C86,C88,C90,C92,C94),
 C96(C98,C100,C102,C104,C106), C108(C110,C112,C114,C116,C118), C120(C122,C124,
 C126,C128,C130), C136(C138,C140,C142,C144,C146), C158(C160,C162,C164,C166,
 C168), C176(C178,C180,C182,C184,C186), C208(C210,C212,C214,C216,C218),
 C97(C195,C49,C197,C99,C199)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.40340(5) 0.29984(5) 0.34054(4) 0.1247(4) Uani 1 1 d . U . . .
Sm2 Sm 0.20239(6) 0.65892(6) 0.17235(4) 0.1396(5) Uani 1 1 d . U . . .
Ti1 Ti 0.46560(16) 0.40976(16) 0.27371(12) 0.1348(10) Uani 1 1 d . U . . .
Ti4 Ti 0.27748(17) 0.47582(16) 0.26021(11) 0.1325(10) Uani 1 1 d . U . . .
Ti6 Ti 0.37365(17) 0.57176(15) 0.22658(12) 0.1345(10) Uani 1 1 d . U . . .
Ti7 Ti 0.56514(16) 0.28388(17) 0.37753(13) 0.1468(11) Uani 1 1 d . U . . .
Ti2 Ti 0.53203(18) 0.14003(17) 0.41067(14) 0.1549(12) Uani 1 1 d . U . . .
Ti5 Ti 0.32942(18) 0.70306(18) 0.12003(13) 0.1505(11) Uani 1 1 d . U . . .
Ti3 Ti 0.1463(2) 0.8266(2) 0.09623(16) 0.1837(14) Uani 1 1 d . U . . .
O1 O 0.4283(5) 0.4998(5) 0.2881(4) 0.129(2) Uani 1 1 d . U . . .
O4 O 0.2616(6) 0.4916(6) 0.3202(5) 0.141(3) Uani 1 1 d . U . . .
O6 O 0.4341(6) 0.4837(5) 0.2108(4) 0.141(3) Uani 1 1 d D U . . .
O8 O 0.3735(5) 0.4100(5) 0.2748(4) 0.125(2) Uani 1 1 d . U . . .
O10 O 0.5070(5) 0.2373(5) 0.3932(4) 0.140(2) Uani 1 1 d . U . . .
O12 O 0.4879(5) 0.3493(5) 0.3283(4) 0.130(2) Uani 1 1 d . U . . .
O14 O 0.4581(7) 0.1632(6) 0.4560(4) 0.144(3) Uani 1 1 d . U . . .
O16 O 0.4639(6) 0.1665(5) 0.3632(4) 0.145(2) Uani 1 1 d . U . . .
O18 O 0.4565(6) 0.6024(6) 0.2149(4) 0.144(3) Uani 1 1 d . U . . .
O20 O 0.3295(5) 0.6324(5) 0.1705(4) 0.132(2) Uani 1 1 d . U . . .
O22 O 0.4361(7) 0.6703(6) 0.1427(5) 0.160(3) Uani 1 1 d . U . . .
O24 O 0.3339(6) 0.6425(6) 0.2604(4) 0.144(3) Uani 1 1 d . U . . .
O26 O 0.6260(6) 0.3339(7) 0.3425(5) 0.156(3) Uani 1 1 d . U . . .
O28 O 0.6509(6) 0.2034(7) 0.4244(5) 0.168(3) Uani 1 1 d . U . . .
O30 O 0.2903(6) 0.5549(5) 0.2356(4) 0.132(2) Uani 1 1 d . U . . .
O32 O 0.2301(6) 0.7339(6) 0.1120(4) 0.156(2) Uani 1 1 d . U . . .
O34 O 0.3601(6) 0.2582(6) 0.4097(4) 0.140(3) Uani 1 1 d . U . . .
O36 O 0.3393(6) 0.3986(6) 0.3717(4) 0.135(3) Uani 1 1 d . U . . .
O38 O 0.5012(6) 0.3404(6) 0.2398(4) 0.140(3) Uani 1 1 d . U . . .
O40 O 0.2727(7) 0.4569(6) 0.2030(5) 0.159(3) Uani 1 1 d . U . . .
O42 O 0.5684(7) 0.4014(6) 0.2732(5) 0.151(3) Uani 1 1 d . U . . .
O21 O 0.3117(7) 0.7699(7) 0.1587(5) 0.169(3) Uani 1 1 d . U . . .
O11 O 0.2206(6) 0.7079(5) 0.2276(4) 0.148(3) Uani 1 1 d . U . . .
O23 O 0.1136(6) 0.6489(7) 0.2187(5) 0.159(3) Uani 1 1 d . U . . .
O3 O 0.6128(7) 0.1251(6) 0.4572(5) 0.171(3) Uani 1 1 d . U . . .
O25 O 0.2391(7) 0.5557(7) 0.1489(4) 0.158(3) Uani 1 1 d . U . . .
O13 O 0.1134(6) 0.6937(7) 0.1097(5) 0.154(3) Uani 1 1 d . U . . .
O27 O 0.2536(5) 0.3900(6) 0.2893(4) 0.146(3) Uani 1 1 d . U . . .
O7 O 0.4693(6) 0.2595(5) 0.2805(4) 0.141(2) Uani 1 1 d . U . . .
O29 O 0.5411(6) 0.3371(7) 0.4148(5) 0.164(3) Uani 1 1 d . U . . .
O15 O 0.6172(6) 0.2203(7) 0.3367(5) 0.166(3) Uani 1 1 d . U . . .
O31 O 0.3204(7) 0.7908(7) 0.0676(5) 0.176(4) Uani 1 1 d . U . . .
C1 C 0.2875(10) 0.4595(11) 0.3597(8) 0.129(4) Uani 1 1 d . U . . .
O2 O 0.6131(6) 0.1191(6) 0.3705(5) 0.173(3) Uani 1 1 d . U . . .
O33 O 0.3184(7) 0.2762(6) 0.3079(4) 0.146(3) Uani 1 1 d . U . . .
O17 O 0.1003(6) 0.7933(7) 0.0604(5) 0.173(3) Uani 1 1 d . U . . .
C4 C 0.2660(12) 0.8357(11) 0.1452(8) 0.171(4) Uani 1 1 d . U . . .
O35 O 0.3608(7) 0.6531(7) 0.0817(5) 0.173(3) Uani 1 1 d . U . . .
C6 C 0.2632(11) 0.3313(12) 0.2877(7) 0.148(4) Uani 1 1 d . U . . .
O9 O 0.2011(7) 0.8506(7) 0.0408(5) 0.187(4) Uani 1 1 d . U . . .
O37 O 0.1127(7) 0.7887(6) 0.1516(5) 0.172(3) Uani 1 1 d . U . . .
O19 O 0.5574(7) 0.0444(6) 0.4348(5) 0.177(4) Uani 1 1 d . U . . .
C8 C 0.7223(6) 0.1109(8) 0.4844(5) 0.181(5) Uani 1 1 d G U . . .
C10 C 0.7411(8) 0.0430(8) 0.5126(6) 0.203(6) Uani 1 1 d G U . . .
H10 H 0.710150 0.022073 0.512332 0.243 Uiso 1 1 calc R U . . .
C12 C 0.8053(9) 0.0057(7) 0.5413(5) 0.232(6) Uani 1 1 d DG U . . .
C14 C 0.8506(6) 0.0363(9) 0.5418(5) 0.229(6) Uani 1 1 d G U . . .
H14 H 0.894494 0.010787 0.561372 0.275 Uiso 1 1 calc R U . . .
C16 C 0.8318(8) 0.1042(9) 0.5135(6) 0.215(5) Uani 1 1 d DG U . . .
C18 C 0.7677(9) 0.1415(6) 0.4848(5) 0.194(5) Uani 1 1 d G U . . .
H18 H 0.754836 0.187873 0.465471 0.233 Uiso 1 1 calc R U . . .
C20 C 0.2673(12) 0.8403(11) 0.0407(8) 0.165(4) Uani 1 1 d . U . . .
C22 C 0.2633(6) 0.4947(6) 0.3938(4) 0.139(4) Uani 1 1 d G U . . .
C24 C 0.2022(6) 0.5603(6) 0.3800(3) 0.153(5) Uani 1 1 d G U . . .
H24 H 0.180129 0.578935 0.349782 0.184 Uiso 1 1 calc R U . . .
C26 C 0.1733(6) 0.5986(5) 0.4103(5) 0.170(5) Uani 1 1 d DG U . . .
C28 C 0.2055(7) 0.5713(7) 0.4545(4) 0.193(6) Uani 1 1 d G U . . .
H28 H 0.185754 0.597530 0.475228 0.232 Uiso 1 1 calc DR U . . .
C30 C 0.2666(8) 0.5057(7) 0.4683(4) 0.214(6) Uani 1 1 d DG U . . .
C32 C 0.2955(6) 0.4674(5) 0.4379(5) 0.173(5) Uani 1 1 d G U . . .
H32 H 0.337305 0.422546 0.447348 0.208 Uiso 1 1 calc R U . . .
C34 C 0.6436(11) 0.1546(12) 0.3484(9) 0.176(4) Uani 1 1 d . U . . .
C36 C 0.2889(7) 0.8857(6) 0.1518(5) 0.170(4) Uani 1 1 d G U . . .
C38 C 0.3422(7) 0.8663(6) 0.1857(4) 0.184(5) Uani 1 1 d G U . . .
H38 H 0.360830 0.821012 0.207691 0.221 Uiso 1 1 calc R U . . .
C40 C 0.3683(6) 0.9132(8) 0.1875(5) 0.198(5) Uani 1 1 d DG U . . .
C42 C 0.3411(7) 0.9794(7) 0.1553(5) 0.183(5) Uani 1 1 d G U . . .
H42 H 0.358931 1.011453 0.156552 0.219 Uiso 1 1 calc R U . . .
C44 C 0.2878(7) 0.9988(5) 0.1214(4) 0.180(5) Uani 1 1 d DG U . . .
C46 C 0.2617(6) 0.9520(7) 0.1197(4) 0.165(4) Uani 1 1 d G U . . .
H46 H 0.225201 0.965243 0.096469 0.198 Uiso 1 1 calc R U . . .
C48 C 0.6557(11) 0.1461(12) 0.4524(9) 0.170(4) Uani 1 1 d . U . . .
O39 O 0.2013(8) 0.8598(6) 0.1268(5) 0.186(4) Uani 1 1 d . U . . .
C50 C 0.4707(11) 0.6404(11) 0.1814(9) 0.150(4) Uani 1 1 d . U . . .
O5 O 0.0722(8) 0.9137(8) 0.0800(6) 0.218(4) Uani 1 1 d D U . . .
C52 C 0.0548(7) 0.7273(8) 0.0378(7) 0.194(5) Uani 1 1 d G U . . .
C54 C 0.0618(7) 0.7500(8) -0.0080(8) 0.226(6) Uani 1 1 d G U . . .
H54 H 0.091812 0.772389 -0.018013 0.271 Uiso 1 1 calc R U . . .
C56 C 0.0250(10) 0.7398(9) -0.0393(5) 0.249(6) Uani 1 1 d DG U . . .
C58 C -0.0189(9) 0.7070(10) -0.0246(7) 0.265(7) Uani 1 1 d G U . . .
H58 H -0.044070 0.700092 -0.045987 0.318 Uiso 1 1 calc R U . . .
C60 C -0.0259(8) 0.6843(8) 0.0212(8) 0.252(6) Uani 1 1 d DG U . . .
C62 C 0.0109(9) 0.6944(8) 0.0524(5) 0.219(6) Uani 1 1 d G U . . .
H62 H 0.006116 0.678939 0.083783 0.263 Uiso 1 1 calc R U . . .
C64 C 0.2840(7) 0.8903(6) 0.0044(4) 0.161(5) Uani 1 1 d G U . . .
C66 C 0.3551(6) 0.8807(6) 0.0016(4) 0.155(5) Uani 1 1 d G U . . .
H66 H 0.393682 0.839851 0.021219 0.186 Uiso 1 1 calc R U . . .
C68 C 0.3696(6) 0.9308(7) -0.0299(5) 0.167(5) Uani 1 1 d DG U . . .
C70 C 0.3131(8) 0.9906(6) -0.0586(4) 0.175(5) Uani 1 1 d G U . . .
H70 H 0.323061 1.024837 -0.080132 0.210 Uiso 1 1 calc R U . . .
C72 C 0.2420(7) 1.0002(6) -0.0558(4) 0.181(5) Uani 1 1 d DG U . . .
C74 C 0.2274(5) 0.9501(7) -0.0242(5) 0.166(5) Uani 1 1 d G U . . .
H74 H 0.178838 0.956709 -0.022314 0.199 Uiso 1 1 calc R U . . .
C76 C 0.4385(10) 0.4778(9) 0.1654(5) 0.158(5) Uani 1 1 d D U . . .
H76A H 0.432652 0.436368 0.164557 0.190 Uiso 1 1 calc R U . . .
H76B H 0.400178 0.520824 0.143972 0.190 Uiso 1 1 calc R U . . .
C78 C 0.2722(11) 0.6961(10) 0.2536(7) 0.143(4) Uani 1 1 d . U . . .
O41 O 0.1664(7) 0.5356(7) 0.2474(5) 0.181(4) Uani 1 1 d . U . . .
C80 C 0.5013(10) 0.2788(10) 0.2502(7) 0.148(4) Uani 1 1 d . U . . .
C82 C 0.6702(10) 0.6003(10) 0.2885(5) 0.187(5) Uani 1 1 d D U . . .
C84 C 0.2735(9) 0.4527(9) 0.1297(6) 0.192(5) Uani 1 1 d G U . . .
C86 C 0.3008(9) 0.3797(9) 0.1458(4) 0.202(5) Uani 1 1 d G U . . .
H86 H 0.311335 0.356177 0.177411 0.242 Uiso 1 1 calc R U . . .
C88 C 0.3127(9) 0.3411(6) 0.1157(7) 0.225(6) Uani 1 1 d DG U . . .
C90 C 0.2974(10) 0.3754(10) 0.0695(6) 0.240(7) Uani 1 1 d G U . . .
H90 H 0.305511 0.349029 0.048937 0.288 Uiso 1 1 calc R U . . .
C92 C 0.2701(11) 0.4484(11) 0.0533(4) 0.248(6) Uani 1 1 d DG U . . .
C94 C 0.2581(9) 0.4870(6) 0.0834(6) 0.223(6) Uani 1 1 d G U . . .
H94 H 0.239493 0.536917 0.072380 0.268 Uiso 1 1 calc R U . . .
C96 C 0.5321(6) 0.6512(7) 0.1926(5) 0.161(4) Uani 1 1 d G U . . .
C98 C 0.5716(7) 0.6191(6) 0.2349(4) 0.158(4) Uani 1 1 d G U . . .
H98 H 0.559015 0.588962 0.258310 0.190 Uiso 1 1 calc R U . . .
C100 C 0.6296(7) 0.6311(7) 0.2429(4) 0.177(5) Uani 1 1 d DG U . . .
C102 C 0.6481(6) 0.6751(8) 0.2086(6) 0.204(6) Uani 1 1 d G U . . .
H102 H 0.687717 0.683309 0.214036 0.244 Uiso 1 1 calc R U . . .
C104 C 0.6086(8) 0.7072(7) 0.1663(5) 0.213(6) Uani 1 1 d DG U . . .
C106 C 0.5506(7) 0.6952(7) 0.1583(4) 0.190(5) Uani 1 1 d G U . . .
H106 H 0.523575 0.717139 0.129420 0.228 Uiso 1 1 calc R U . . .
C108 C 0.3581(8) 0.2230(7) 0.4897(4) 0.157(4) Uani 1 1 d G U . . .
C110 C 0.2840(8) 0.2677(8) 0.4868(4) 0.184(6) Uani 1 1 d G U . . .
H110 H 0.256078 0.291424 0.458191 0.220 Uiso 1 1 calc R U . . .
C112 C 0.2507(6) 0.2775(8) 0.5258(6) 0.220(6) Uani 1 1 d DG U . . .
C114 C 0.2915(9) 0.2428(9) 0.5677(5) 0.208(7) Uani 1 1 d G U . . .
H114 H 0.268751 0.249527 0.594356 0.249 Uiso 1 1 calc R U . . .
C116 C 0.3657(8) 0.1981(8) 0.5705(4) 0.179(5) Uani 1 1 d DG U . . .
C118 C 0.3990(5) 0.1882(6) 0.5315(5) 0.158(5) Uani 1 1 d G U . . .
H118 H 0.449641 0.157704 0.533476 0.189 Uiso 1 1 calc R U . . .
C120 C 0.6880(6) 0.3717(7) 0.2868(5) 0.173(5) Uani 1 1 d G U . . .
C122 C 0.7503(8) 0.3367(8) 0.3170(4) 0.196(6) Uani 1 1 d G U . . .
H122 H 0.749169 0.311614 0.347342 0.236 Uiso 1 1 calc R U . . .
C124 C 0.8143(6) 0.3385(8) 0.3028(5) 0.238(6) Uani 1 1 d DG U . . .
C126 C 0.8160(6) 0.3752(9) 0.2585(6) 0.221(6) Uani 1 1 d G U . . .
H126 H 0.859789 0.376406 0.248789 0.265 Uiso 1 1 calc R U . . .
C128 C 0.7537(8) 0.4101(8) 0.2283(4) 0.200(5) Uani 1 1 d DG U . . .
C130 C 0.6897(6) 0.4084(7) 0.2425(5) 0.167(5) Uani 1 1 d G U . . .
H130 H 0.647091 0.432260 0.221828 0.201 Uiso 1 1 calc R U . . .
C132 C 0.4253(10) 0.5063(9) 0.3370(7) 0.156(4) Uani 1 1 d . U . . .
H13A H 0.378018 0.543663 0.341036 0.187 Uiso 1 1 calc R U . . .
H13B H 0.436504 0.460876 0.360448 0.187 Uiso 1 1 calc R U . . .
C134 C 0.0933(10) 0.7376(13) 0.0707(9) 0.165(4) Uani 1 1 d . U . . .
C136 C 0.2615(7) 0.7455(6) 0.2788(4) 0.158(4) Uani 1 1 d G U . . .
C138 C 0.2070(6) 0.8150(7) 0.2643(4) 0.157(4) Uani 1 1 d G U . . .
H138 H 0.175343 0.831049 0.237832 0.188 Uiso 1 1 calc R U . . .
C140 C 0.1988(6) 0.8611(5) 0.2885(5) 0.173(5) Uani 1 1 d DG U . . .
C142 C 0.2451(7) 0.8376(7) 0.3273(5) 0.173(5) Uani 1 1 d G U . . .
H142 H 0.239512 0.869072 0.343846 0.208 Uiso 1 1 calc R U . . .
C144 C 0.2996(7) 0.7681(7) 0.3418(4) 0.173(5) Uani 1 1 d DG U . . .
C146 C 0.3078(6) 0.7221(5) 0.3175(5) 0.162(5) Uani 1 1 d G U . . .
H146 H 0.345101 0.674550 0.327402 0.195 Uiso 1 1 calc R U . . .
C148 C 0.3927(11) 0.2159(11) 0.4464(7) 0.133(4) Uani 1 1 d . U . . .
C150 C 0.1798(9) 1.0655(10) -0.0847(8) 0.223(7) Uani 1 1 d D U . . .
C152 C 0.4822(11) 0.5252(10) 0.3358(7) 0.177(7) Uani 1 1 d . U . . .
H15A H 0.488874 0.531871 0.364795 0.266 Uiso 1 1 calc R U . . .
H15B H 0.527350 0.487571 0.330567 0.266 Uiso 1 1 calc R U . . .
H15C H 0.469611 0.569299 0.311404 0.266 Uiso 1 1 calc R U . . .
C154 C 0.7567(12) 0.4492(11) 0.1811(5) 0.222(7) Uani 1 1 d D U . . .
C156 C 0.1359(17) 0.1960(15) 0.1973(7) 0.345(12) Uani 1 1 d D U . . .
H15D H 0.137313 0.150944 0.198599 0.517 Uiso 1 1 calc R U . . .
H15E H 0.085857 0.233936 0.188604 0.517 Uiso 1 1 calc R U . . .
H15F H 0.167544 0.206029 0.174872 0.517 Uiso 1 1 calc R U . . .
C158 C 0.0515(7) 0.5950(9) 0.2699(5) 0.169(4) Uani 1 1 d G U . . .
C160 C -0.0123(9) 0.6586(7) 0.2590(4) 0.167(5) Uani 1 1 d G U . . .
H160 H -0.013991 0.698682 0.236291 0.201 Uiso 1 1 calc R U . . .
C162 C -0.0734(7) 0.6635(7) 0.2814(6) 0.207(6) Uani 1 1 d DG U . . .
C164 C -0.0709(8) 0.6048(11) 0.3147(5) 0.235(7) Uani 1 1 d G U . . .
H164 H -0.112702 0.608137 0.329941 0.282 Uiso 1 1 calc R U . . .
C166 C -0.0072(11) 0.5412(8) 0.3256(5) 0.256(7) Uani 1 1 d DG U . . .
C168 C 0.0540(8) 0.5363(7) 0.3032(6) 0.221(7) Uani 1 1 d G U . . .
H168 H 0.097562 0.492784 0.310657 0.265 Uiso 1 1 calc R U . . .
C170 C 0.1398(9) 0.9360(6) 0.2732(7) 0.192(6) Uani 1 1 d D U . . .
C172 C 0.4072(11) 0.1651(11) 0.6160(5) 0.204(6) Uani 1 1 d D U . . .
C174 C 0.3475(9) 0.7445(11) 0.3836(6) 0.203(6) Uani 1 1 d D U . . .
C176 C 0.7101(6) 0.1156(8) 0.3272(6) 0.211(5) Uani 1 1 d G U . . .
C178 C 0.7499(9) 0.0430(9) 0.3468(6) 0.244(7) Uani 1 1 d G U . . .
H178 H 0.732384 0.018852 0.371055 0.292 Uiso 1 1 calc R U . . .
C180 C 0.8154(9) 0.0056(6) 0.3308(7) 0.271(7) Uani 1 1 d DG U . . .
C182 C 0.8411(7) 0.0409(9) 0.2953(7) 0.267(8) Uani 1 1 d G U . . .
H182 H 0.885833 0.015369 0.284324 0.320 Uiso 1 1 calc R U . . .
C184 C 0.8013(9) 0.1136(9) 0.2757(6) 0.258(7) Uani 1 1 d DG U . . .
C186 C 0.7358(8) 0.1509(6) 0.2917(6) 0.232(6) Uani 1 1 d G U . . .
H186 H 0.708560 0.200569 0.278334 0.278 Uiso 1 1 calc R U . . .
C188 C 0.4484(10) 0.1202(9) 0.3434(7) 0.162(4) Uani 1 1 d . U . . .
H18A H 0.429389 0.145598 0.311216 0.195 Uiso 1 1 calc R U . . .
H18B H 0.494283 0.077138 0.344649 0.195 Uiso 1 1 calc R U . . .
C190 C 0.4452(7) 0.9198(10) -0.0368(9) 0.186(6) Uani 1 1 d D U . . .
C192 C 0.1079(8) 0.6683(8) 0.4000(7) 0.192(6) Uani 1 1 d D U . . .
C194 C 0.1705(8) 0.3225(13) 0.5224(9) 0.252(8) Uani 1 1 d D U . . .
C196 C 0.5104(11) 0.4692(11) 0.1539(8) 0.198(7) Uani 1 1 d D U . . .
H19A H 0.516899 0.464851 0.123291 0.297 Uiso 1 1 calc R U . . .
H19B H 0.515184 0.510509 0.155026 0.297 Uiso 1 1 calc R U . . .
H19C H 0.547466 0.426553 0.175489 0.297 Uiso 1 1 calc R U . . .
C198 C 0.6228(12) 0.3673(12) 0.3008(10) 0.159(4) Uani 1 1 d . U . . .
C200 C 0.1132(11) 0.5965(12) 0.2422(8) 0.151(4) Uani 1 1 d . U . . .
C202 C -0.1434(10) 0.7296(10) 0.2722(9) 0.248(8) Uani 1 1 d D U . . .
C204 C 0.7722(16) 0.2283(13) 0.2112(11) 0.307(12) Uani 1 1 d D U . . .
H20A H 0.793715 0.246639 0.185032 0.461 Uiso 1 1 calc R U . . .
H20B H 0.726058 0.232116 0.201007 0.461 Uiso 1 1 calc R U . . .
H20C H 0.763338 0.255822 0.232253 0.461 Uiso 1 1 calc R U . . .
C206 C 0.1624(12) 0.1916(8) 0.2437(7) 0.251(7) Uani 1 1 d D U . . .
C208 C 0.2051(8) 0.3293(9) 0.2639(5) 0.182(5) Uani 1 1 d G U . . .
C210 C 0.1487(9) 0.3912(6) 0.2369(6) 0.210(6) Uani 1 1 d G U . . .
H210 H 0.145056 0.435718 0.235817 0.252 Uiso 1 1 calc R U . . .
C212 C 0.0976(8) 0.3881(8) 0.2115(6) 0.236(6) Uani 1 1 d DG U . . .
C214 C 0.1029(8) 0.3229(10) 0.2131(5) 0.231(6) Uani 1 1 d G U . . .
H214 H 0.067926 0.320779 0.195726 0.278 Uiso 1 1 calc R U . . .
C216 C 0.1593(9) 0.2610(7) 0.2401(6) 0.220(5) Uani 1 1 d DG U . . .
C218 C 0.2105(7) 0.2641(7) 0.2656(5) 0.192(5) Uani 1 1 d G U . . .
H218 H 0.249048 0.221793 0.284030 0.231 Uiso 1 1 calc R U . . .
C220 C 0.6257(11) 0.7592(10) 0.1311(6) 0.269(8) Uani 1 1 d D U . . .
C222 C 0.2579(11) 1.0694(8) 0.0868(6) 0.206(6) Uani 1 1 d D U . . .
C224 C 0.3404(14) 0.3980(11) 0.5339(9) 0.317(12) Uani 1 1 d D U . . .
H22A H 0.365143 0.382588 0.564064 0.475 Uiso 1 1 calc R U . . .
H22B H 0.302360 0.382804 0.535866 0.475 Uiso 1 1 calc R U . . .
H22C H 0.375701 0.376849 0.513828 0.475 Uiso 1 1 calc DR U . . .
C226 C 0.4193(12) 0.8945(13) 0.2264(7) 0.238(6) Uani 1 1 d D U . . .
C113 C 0.3521(14) 0.6363(15) 0.0452(9) 0.225(7) Uani 1 1 d . U . . .
H11A H 0.370160 0.584484 0.053918 0.270 Uiso 1 1 calc R U . . .
H11B H 0.382716 0.648422 0.022346 0.270 Uiso 1 1 calc R U . . .
C57 C 0.1124(13) 1.0963(12) -0.0602(8) 0.244(10) Uani 1 1 d D U . . .
H57A H 0.074354 1.138739 -0.081374 0.367 Uiso 1 1 calc R U . . .
H57B H 0.094682 1.061173 -0.048324 0.367 Uiso 1 1 calc R U . . .
H57C H 0.125052 1.108622 -0.035149 0.367 Uiso 1 1 calc R U . . .
C115 C 0.6621(14) -0.0533(13) 0.4559(10) 0.255(11) Uani 1 1 d . U . . .
H11C H 0.692568 -0.098201 0.478836 0.383 Uiso 1 1 calc R U . . .
H11D H 0.654702 -0.062440 0.428033 0.383 Uiso 1 1 calc R U . . .
H11E H 0.686308 -0.023104 0.449751 0.383 Uiso 1 1 calc R U . . .
C29 C 0.4555(16) 0.0865(12) 0.6264(8) 0.263(10) Uani 1 1 d D U . . .
H29A H 0.481455 0.067631 0.656572 0.394 Uiso 1 1 calc R U . . .
H29B H 0.425687 0.063045 0.625333 0.394 Uiso 1 1 calc R U . . .
H29C H 0.490870 0.077887 0.603897 0.394 Uiso 1 1 calc R U . . .
C117 C 0.3970(11) 0.1002(11) 0.3667(9) 0.200(8) Uani 1 1 d . U . . .
H11F H 0.388337 0.070019 0.352720 0.299 Uiso 1 1 calc R U . . .
H11G H 0.415972 0.074190 0.398441 0.299 Uiso 1 1 calc R U . . .
H11H H 0.351097 0.142631 0.365016 0.299 Uiso 1 1 calc R U . . .
C59 C 0.3458(14) 0.2630(8) 0.1353(9) 0.252(7) Uani 1 1 d D U . . .
C119 C 0.0382(11) 0.4577(10) 0.1849(9) 0.265(7) Uani 1 1 d D U . . .
C15 C 0.6485(13) 0.7273(13) 0.0921(9) 0.299(10) Uani 1 1 d D U . . .
H15G H 0.660703 0.758569 0.067506 0.449 Uiso 1 1 calc R U . . .
H15H H 0.691175 0.680881 0.102766 0.449 Uiso 1 1 calc R U . . .
H15I H 0.608353 0.722161 0.081094 0.449 Uiso 1 1 calc R U . . .
C121 C 0.5493(11) 0.3068(13) 0.0784(9) 0.308(11) Uani 1 1 d D U . . .
H12A H 0.560718 0.329530 0.049011 0.462 Uiso 1 1 calc R U . . .
H12B H 0.524365 0.280388 0.074099 0.462 Uiso 1 1 calc R U . . .
H12C H 0.517695 0.343054 0.092172 0.462 Uiso 1 1 calc R U . . .
C61 C 0.2136(14) 1.1273(12) 0.1075(9) 0.258(9) Uani 1 1 d D U . . .
H61A H 0.194588 1.173218 0.083966 0.387 Uiso 1 1 calc R U . . .
H61B H 0.172949 1.120056 0.121041 0.387 Uiso 1 1 calc R U . . .
H61C H 0.244466 1.126314 0.130873 0.387 Uiso 1 1 calc R U . . .
C123 C 0.8651(14) 0.3363(17) 0.3718(10) 0.298(10) Uani 1 1 d D U . . .
H12D H 0.908897 0.315391 0.392743 0.446 Uiso 1 1 calc R U . . .
H12E H 0.847453 0.387506 0.359762 0.446 Uiso 1 1 calc R U . . .
H12F H 0.827275 0.326603 0.387871 0.446 Uiso 1 1 calc R U . . .
C31 C 0.6844(12) 0.4914(15) 0.1518(8) 0.254(9) Uani 1 1 d D U . . .
H31A H 0.691658 0.515263 0.121462 0.381 Uiso 1 1 calc R U . . .
H31B H 0.664965 0.459422 0.149799 0.381 Uiso 1 1 calc R U . . .
H31C H 0.649817 0.526717 0.165306 0.381 Uiso 1 1 calc R U . . .
C125 C -0.0771(12) 0.4807(16) 0.3760(11) 0.365(14) Uani 1 1 d D U . . .
H12G H -0.068356 0.440787 0.403051 0.548 Uiso 1 1 calc R U . . .
H12H H -0.112456 0.524766 0.381411 0.548 Uiso 1 1 calc R U . . .
H12I H -0.096319 0.474508 0.350346 0.548 Uiso 1 1 calc R U . . .
C63 C 0.5421(14) 0.3357(13) 0.4577(9) 0.215(7) Uani 1 1 d D U . . .
H63A H 0.515184 0.384886 0.458861 0.258 Uiso 1 1 calc R U . . .
H63B H 0.593280 0.317306 0.469507 0.258 Uiso 1 1 calc R U . . .
C127 C 0.0544(15) 0.9823(10) 0.0845(10) 0.261(8) Uani 1 1 d D U . . .
H12J H 0.097293 0.983527 0.096193 0.313 Uiso 1 1 calc R U . . .
H12K H 0.014358 0.997423 0.103844 0.313 Uiso 1 1 calc R U . . .
C2 C 0.4268(10) 0.7093(13) 0.3742(8) 0.222(8) Uani 1 1 d D U . . .
H2A H 0.458392 0.693686 0.401799 0.333 Uiso 1 1 calc R U . . .
H2B H 0.436129 0.668400 0.364302 0.333 Uiso 1 1 calc R U . . .
H2C H 0.436826 0.743183 0.350374 0.333 Uiso 1 1 calc R U . . .
C129 C -0.0106(14) 0.4536(15) 0.1522(9) 0.266(9) Uani 1 1 d D U . . .
H12L H -0.047966 0.501326 0.136185 0.399 Uiso 1 1 calc R U . . .
H12M H 0.018629 0.431261 0.130382 0.399 Uiso 1 1 calc R U . . .
H12N H -0.034058 0.425426 0.169069 0.399 Uiso 1 1 calc R U . . .
C65 C 0.3615(15) 0.1907(16) 0.6526(8) 0.282(12) Uani 1 1 d D U . . .
H65A H 0.391628 0.167237 0.681636 0.423 Uiso 1 1 calc R U . . .
H65B H 0.342915 0.241965 0.645102 0.423 Uiso 1 1 calc R U . . .
H65C H 0.320621 0.179536 0.654645 0.423 Uiso 1 1 calc R U . . .
C131 C 0.6590(14) 0.6537(12) 0.3129(8) 0.229(9) Uani 1 1 d D U . . .
H13C H 0.687578 0.629139 0.342454 0.344 Uiso 1 1 calc R U . . .
H13D H 0.674993 0.687854 0.294873 0.344 Uiso 1 1 calc R U . . .
H13E H 0.607328 0.678575 0.316957 0.344 Uiso 1 1 calc R U . . .
C33 C 0.9057(15) 0.1261(17) 0.5660(9) 0.292(11) Uani 1 1 d D U . . .
H33A H 0.935792 0.150078 0.564459 0.439 Uiso 1 1 calc R U . . .
H33B H 0.863964 0.145776 0.582861 0.439 Uiso 1 1 calc R U . . .
H33C H 0.934773 0.075417 0.581424 0.439 Uiso 1 1 calc R U . . .
C67 C 0.1293(13) 0.2920(15) 0.5033(10) 0.275(9) Uani 1 1 d D U . . .
H67A H 0.076830 0.322508 0.501414 0.412 Uiso 1 1 calc R U . . .
H67B H 0.143516 0.289620 0.473087 0.412 Uiso 1 1 calc R U . . .
H67C H 0.141326 0.244450 0.523257 0.412 Uiso 1 1 calc R U . . .
C135 C 0.0480(15) 0.4162(15) 0.3558(10) 0.339(12) Uani 1 1 d D U . . .
H13F H 0.052233 0.375220 0.380759 0.508 Uiso 1 1 calc R U . . .
H13G H 0.030695 0.414454 0.327653 0.508 Uiso 1 1 calc R U . . .
H13H H 0.095660 0.415426 0.352830 0.508 Uiso 1 1 calc R U . . .
C17 C 0.9140(16) -0.1101(15) 0.3221(12) 0.350(13) Uani 1 1 d D U . . .
H17A H 0.941808 -0.160398 0.338867 0.525 Uiso 1 1 calc R U . . .
H17B H 0.886519 -0.104938 0.295292 0.525 Uiso 1 1 calc R U . . .
H17C H 0.947523 -0.089764 0.312660 0.525 Uiso 1 1 calc R U . . .
C137 C 0.2588(13) 0.5079(14) 0.5510(7) 0.413(17) Uani 1 1 d D U . . .
H13I H 0.288872 0.487361 0.579950 0.620 Uiso 1 1 calc R U . . .
H13J H 0.238991 0.559405 0.541597 0.620 Uiso 1 1 calc DR U . . .
H13K H 0.218741 0.495371 0.554491 0.620 Uiso 1 1 calc R U . . .
C69 C 0.5942(12) -0.0190(10) 0.4719(9) 0.207(7) Uani 1 1 d . U . . .
H69A H 0.599813 -0.008249 0.499773 0.249 Uiso 1 1 calc R U . . .
H69B H 0.567930 -0.047931 0.477865 0.249 Uiso 1 1 calc R U . . .
C139 C 0.7769(13) 0.5088(13) 0.1746(9) 0.245(8) Uani 1 1 d D U . . .
H13L H 0.776991 0.530433 0.142217 0.367 Uiso 1 1 calc R U . . .
H13M H 0.741199 0.544549 0.187339 0.367 Uiso 1 1 calc R U . . .
H13N H 0.825383 0.489852 0.189947 0.367 Uiso 1 1 calc R U . . .
C35 C 0.6631(16) 0.5380(13) 0.3201(8) 0.243(8) Uani 1 1 d D U . . .
H35A H 0.691748 0.521989 0.349015 0.364 Uiso 1 1 calc R U . . .
H35B H 0.611780 0.552231 0.325172 0.364 Uiso 1 1 calc R U . . .
H35C H 0.680984 0.499446 0.306573 0.364 Uiso 1 1 calc R U . . .
C141 C 0.7659(10) -0.0765(16) 0.5894(9) 0.324(13) Uani 1 1 d D U . . .
H14A H 0.780111 -0.125946 0.606478 0.486 Uiso 1 1 calc R U . . .
H14B H 0.750167 -0.047769 0.610125 0.486 Uiso 1 1 calc R U . . .
H14C H 0.725737 -0.059356 0.566400 0.486 Uiso 1 1 calc R U . . .
C71 C 0.8346(18) 0.1121(17) 0.2001(12) 0.331(11) Uani 1 1 d D U . . .
H71A H 0.849897 0.135286 0.172625 0.496 Uiso 1 1 calc R U . . .
H71B H 0.871862 0.062959 0.212525 0.496 Uiso 1 1 calc R U . . .
H71C H 0.788448 0.113224 0.192821 0.496 Uiso 1 1 calc R U . . .
C9 C -0.1382(15) 0.7980(14) 0.2616(11) 0.294(10) Uani 1 1 d D U . . .
H9A H -0.187270 0.837857 0.256216 0.440 Uiso 1 1 calc R U . . .
H9B H -0.111458 0.796983 0.287234 0.440 Uiso 1 1 calc R U . . .
H9C H -0.112481 0.803589 0.234575 0.440 Uiso 1 1 calc R U . . .
C145 C 0.6200(12) 0.2561(9) 0.1094(5) 0.244(7) Uani 1 1 d D U . . .
C73 C 0.3395(13) 0.8002(12) 0.4054(9) 0.240(9) Uani 1 1 d D U . . .
H73A H 0.373993 0.777741 0.432540 0.360 Uiso 1 1 calc R U . . .
H73B H 0.349764 0.836193 0.383907 0.360 Uiso 1 1 calc R U . . .
H73C H 0.289760 0.822374 0.413680 0.360 Uiso 1 1 calc R U . . .
C147 C 0.6877(13) 0.7697(15) 0.1461(9) 0.344(12) Uani 1 1 d D U . . .
H14D H 0.695321 0.804271 0.121304 0.516 Uiso 1 1 calc R U . . .
H14E H 0.675408 0.787085 0.172394 0.516 Uiso 1 1 calc R U . . .
H14F H 0.732285 0.724592 0.154113 0.516 Uiso 1 1 calc R U . . .
C37 C 0.3385(14) 0.6859(13) 0.4191(8) 0.247(8) Uani 1 1 d D U . . .
H37A H 0.370214 0.670657 0.446583 0.371 Uiso 1 1 calc R U . . .
H37B H 0.287697 0.703543 0.426060 0.371 Uiso 1 1 calc R U . . .
H37C H 0.351745 0.645847 0.407466 0.371 Uiso 1 1 calc R U . . .
C149 C 0.6678(14) 0.2035(10) 0.0852(9) 0.295(11) Uani 1 1 d D U . . .
H14G H 0.676657 0.228995 0.055848 0.442 Uiso 1 1 calc R U . . .
H14H H 0.714336 0.170698 0.103559 0.442 Uiso 1 1 calc R U . . .
H14I H 0.643211 0.176997 0.080448 0.442 Uiso 1 1 calc R U . . .
C75 C 0.1578(13) 0.3961(14) 0.4934(10) 0.280(11) Uani 1 1 d D U . . .
H75A H 0.105641 0.428859 0.489643 0.419 Uiso 1 1 calc R U . . .
H75B H 0.184457 0.412487 0.508294 0.419 Uiso 1 1 calc R U . . .
H75C H 0.175063 0.394044 0.463698 0.419 Uiso 1 1 calc R U . . .
C151 C 0.9499(14) 0.0997(17) 0.4994(11) 0.301(11) Uani 1 1 d D U . . .
H15J H 0.981927 0.120282 0.502183 0.452 Uiso 1 1 calc R U . . .
H15K H 0.973511 0.049258 0.516360 0.452 Uiso 1 1 calc R U . . .
H15L H 0.940343 0.105682 0.467476 0.452 Uiso 1 1 calc R U . . .
C19 C 0.6581(13) 0.3007(12) 0.1107(9) 0.282(10) Uani 1 1 d D U . . .
H19D H 0.666239 0.321913 0.079854 0.423 Uiso 1 1 calc R U . . .
H19E H 0.627361 0.338177 0.123771 0.423 Uiso 1 1 calc R U . . .
H19F H 0.704894 0.270582 0.129163 0.423 Uiso 1 1 calc R U . . .
C153 C -0.0060(13) 0.4839(11) 0.3656(7) 0.304(10) Uani 1 1 d D U . . .
C77 C 0.8308(10) -0.0708(8) 0.5666(7) 0.271(8) Uani 1 1 d D U . . .
C155 C 0.143(2) 0.9707(16) 0.2237(8) 0.196(8) Uani 0.595(18) 1 d D U P A 1
H15M H 0.104042 1.019524 0.214171 0.294 Uiso 0.595(18) 1 calc R U P A 1
H15N H 0.190208 0.970405 0.219593 0.294 Uiso 0.595(18) 1 calc R U P A 1
H15O H 0.136311 0.944378 0.205369 0.294 Uiso 0.595(18) 1 calc R U P A 1
C39 C 0.0039(18) 0.8440(15) -0.1104(11) 0.340(13) Uani 1 1 d D U . . .
H39A H 0.019236 0.853201 -0.140997 0.510 Uiso 1 1 calc R U . . .
H39B H -0.048968 0.861708 -0.112257 0.510 Uiso 1 1 calc R U . . .
H39C H 0.017596 0.868024 -0.093499 0.510 Uiso 1 1 calc R U . . .
C157 C 0.3195(13) 1.0842(14) 0.0675(11) 0.282(10) Uani 1 1 d D U . . .
H15P H 0.299492 1.130879 0.044690 0.423 Uiso 1 1 calc R U . . .
H15Q H 0.348643 1.083438 0.091797 0.423 Uiso 1 1 calc R U . . .
H15R H 0.350429 1.048058 0.053478 0.423 Uiso 1 1 calc R U . . .
C79 C 0.8932(11) -0.1004(15) 0.6032(9) 0.311(12) Uani 1 1 d D U . . .
H79A H 0.907505 -0.150472 0.618490 0.467 Uiso 1 1 calc R U . . .
H79B H 0.934906 -0.095635 0.589411 0.467 Uiso 1 1 calc R U . . .
H79C H 0.877313 -0.074159 0.625300 0.467 Uiso 1 1 calc R U . . .
C159 C 0.664(2) 0.015(2) 0.2710(11) 0.229(10) Uani 0.490(18) 1 d D U P B 1
H15S H 0.680300 -0.036189 0.283435 0.343 Uiso 0.490(18) 1 calc R U P B 1
H15T H 0.706506 0.023782 0.269286 0.343 Uiso 0.490(18) 1 calc R U P B 1
H15U H 0.630721 0.039243 0.290587 0.343 Uiso 0.490(18) 1 calc R U P B 1
C5 C 0.1238(18) 0.7222(16) 0.3650(11) 0.196(9) Uani 0.599(18) 1 d D U P C 1
H5A H 0.080844 0.768610 0.357936 0.294 Uiso 0.599(18) 1 calc R U P C 1
H5B H 0.165025 0.724973 0.376955 0.294 Uiso 0.599(18) 1 calc R U P C 1
H5C H 0.135872 0.708086 0.337471 0.294 Uiso 0.599(18) 1 calc R U P C 1
C161 C 0.6253(13) 0.0418(7) 0.2238(8) 0.219(7) Uani 1 1 d D U . . .
C81 C 0.0816(19) 0.6962(18) 0.4401(8) 0.202(9) Uani 0.599(18) 1 d D U P C 1
H81A H 0.038404 0.742343 0.429871 0.303 Uiso 0.599(18) 1 calc R U P C 1
H81B H 0.069322 0.663046 0.462899 0.303 Uiso 0.599(18) 1 calc R U P C 1
H81C H 0.120212 0.701350 0.453254 0.303 Uiso 0.599(18) 1 calc R U P C 1
C163 C 0.4648(15) 0.1898(16) 0.6161(9) 0.275(10) Uani 1 1 d D U . . .
H16A H 0.492212 0.168019 0.645989 0.413 Uiso 1 1 calc R U . . .
H16B H 0.498091 0.175836 0.593291 0.413 Uiso 1 1 calc R U . . .
H16C H 0.441103 0.241320 0.609006 0.413 Uiso 1 1 calc R U . . .
C41 C 0.8173(15) -0.1129(14) 0.3639(13) 0.316(11) Uani 1 1 d D U . . .
H41A H 0.850229 -0.163195 0.377856 0.474 Uiso 1 1 calc R U . . .
H41B H 0.782339 -0.095218 0.385118 0.474 Uiso 1 1 calc R U . . .
H41C H 0.791046 -0.106656 0.336275 0.474 Uiso 1 1 calc R U . . .
C165 C -0.0224(16) 0.4969(16) 0.2114(10) 0.293(10) Uani 1 1 d D U . . .
H16D H -0.058251 0.541701 0.190728 0.439 Uiso 1 1 calc R U . . .
H16E H -0.046150 0.467714 0.225646 0.439 Uiso 1 1 calc R U . . .
H16F H -0.001466 0.506270 0.234745 0.439 Uiso 1 1 calc R U . . .
C83 C 0.9057(16) 0.2258(17) 0.3514(12) 0.341(13) Uani 1 1 d D U . . .
H83A H 0.951033 0.202073 0.371422 0.511 Uiso 1 1 calc R U . . .
H83B H 0.867344 0.218720 0.368521 0.511 Uiso 1 1 calc R U . . .
H83C H 0.913344 0.205801 0.326324 0.511 Uiso 1 1 calc R U . . .
C167 C 0.1997(14) 1.1252(13) -0.1054(11) 0.305(12) Uani 1 1 d D U . . .
H16G H 0.157306 1.166645 -0.124006 0.457 Uiso 1 1 calc R U . . .
H16H H 0.215065 1.137437 -0.081282 0.457 Uiso 1 1 calc R U . . .
H16I H 0.239682 1.109837 -0.124339 0.457 Uiso 1 1 calc R U . . .
C21 C 0.463(2) 0.931(2) -0.0861(9) 0.200(9) Uani 0.538(18) 1 d D U P D 1
H21A H 0.513258 0.922780 -0.087753 0.300 Uiso 0.538(18) 1 calc R U P D 1
H21B H 0.455828 0.897810 -0.097904 0.300 Uiso 0.538(18) 1 calc R U P D 1
H21C H 0.430052 0.979550 -0.104139 0.300 Uiso 0.538(18) 1 calc R U P D 1
C169 C 0.8244(13) 0.1509(13) 0.2349(8) 0.289(8) Uani 1 1 d D U . . .
C85 C 0.1625(13) 0.5326(15) -0.0023(11) 0.347(13) Uani 1 1 d D U . . .
H85A H 0.146464 0.552400 -0.034740 0.521 Uiso 1 1 calc R U . . .
H85B H 0.134383 0.508627 0.013125 0.521 Uiso 1 1 calc R U . . .
H85C H 0.154966 0.570791 0.010049 0.521 Uiso 1 1 calc R U . . .
C171 C 0.1426(19) 0.9804(15) 0.3013(10) 0.201(8) Uani 0.595(18) 1 d D U P A 1
H17D H 0.102984 1.028605 0.289715 0.302 Uiso 0.595(18) 1 calc R U P A 1
H17E H 0.137355 0.959625 0.332860 0.302 Uiso 0.595(18) 1 calc R U P A 1
H17F H 0.189454 0.981610 0.299281 0.302 Uiso 0.595(18) 1 calc R U P A 1
C43 C 0.3028(19) 0.2374(16) 0.1144(13) 0.339(11) Uani 1 1 d D U . . .
H43A H 0.323641 0.185866 0.126852 0.508 Uiso 1 1 calc R U . . .
H43B H 0.252018 0.259198 0.121181 0.508 Uiso 1 1 calc R U . . .
H43C H 0.304704 0.250447 0.081562 0.508 Uiso 1 1 calc R U . . .
C173 C 0.3798(16) 0.9243(17) 0.2636(10) 0.303(11) Uani 1 1 d D U . . .
H17G H 0.415273 0.910836 0.288760 0.455 Uiso 1 1 calc R U . . .
H17H H 0.353145 0.975944 0.251696 0.455 Uiso 1 1 calc R U . . .
H17I H 0.345458 0.905338 0.274331 0.455 Uiso 1 1 calc R U . . .
C87 C 0.0437(14) 0.8212(14) 0.1648(9) 0.239(8) Uani 1 1 d D U . . .
H87A H 0.016478 0.796673 0.159636 0.287 Uiso 1 1 calc R U . . .
H87B H 0.019028 0.870224 0.144255 0.287 Uiso 1 1 calc R U . . .
C175 C 0.4246(16) 0.2229(17) 0.1266(12) 0.325(12) Uani 1 1 d D U . . .
H17J H 0.441778 0.172110 0.140720 0.488 Uiso 1 1 calc R U . . .
H17K H 0.428114 0.232747 0.093950 0.488 Uiso 1 1 calc R U . . .
H17L H 0.454793 0.238111 0.139515 0.488 Uiso 1 1 calc R U . . .
C11 C 0.8832(10) 0.3042(17) 0.3330(8) 0.289(9) Uani 1 1 d D U . . .
C177 C -0.0873(9) 0.6657(11) 0.0341(8) 0.268(7) Uani 1 1 d D U . . .
C89 C 0.8118(14) 0.4056(14) 0.1548(9) 0.271(10) Uani 1 1 d D U . . .
H89A H 0.809575 0.435915 0.124239 0.406 Uiso 1 1 calc R U . . .
H89B H 0.860695 0.384507 0.170163 0.406 Uiso 1 1 calc R U . . .
H89C H 0.800713 0.367992 0.152874 0.406 Uiso 1 1 calc R U . . .
C179 C -0.1767(15) 0.7389(16) 0.2267(10) 0.285(11) Uani 1 1 d D U . . .
H17M H -0.223439 0.781911 0.218571 0.427 Uiso 1 1 calc R U . . .
H17N H -0.143702 0.742737 0.203602 0.427 Uiso 1 1 calc R U . . .
H17O H -0.184539 0.697955 0.228686 0.427 Uiso 1 1 calc R U . . .
C45 C 0.0674(13) 0.9324(16) 0.2786(14) 0.199(8) Uani 0.595(18) 1 d D U P A 1
H45A H 0.026885 0.980317 0.268965 0.299 Uiso 0.595(18) 1 calc R U P A 1
H45B H 0.063902 0.905191 0.259903 0.299 Uiso 0.595(18) 1 calc R U P A 1
H45C H 0.065358 0.909253 0.310375 0.299 Uiso 0.595(18) 1 calc R U P A 1
C181 C 0.4612(15) 0.8165(12) 0.2525(10) 0.280(10) Uani 1 1 d D U . . .
H18C H 0.493095 0.810388 0.277441 0.420 Uiso 1 1 calc R U . . .
H18D H 0.426890 0.798166 0.264779 0.420 Uiso 1 1 calc R U . . .
H18E H 0.490701 0.790499 0.232278 0.420 Uiso 1 1 calc R U . . .
C91 C 0.0357(17) 0.8247(16) 0.2106(10) 0.291(13) Uani 1 1 d D U . . .
H91A H -0.016136 0.849134 0.214565 0.437 Uiso 1 1 calc R U . . .
H91B H 0.057615 0.776775 0.231800 0.437 Uiso 1 1 calc R U . . .
H91C H 0.060179 0.850741 0.216332 0.437 Uiso 1 1 calc R U . . .
C183 C 0.1086(14) 0.1814(15) 0.2767(9) 0.338(12) Uani 1 1 d D U . . .
H18F H 0.109526 0.135944 0.279636 0.507 Uiso 1 1 calc R U . . .
H18G H 0.122253 0.181819 0.306278 0.507 Uiso 1 1 calc R U . . .
H18H H 0.059470 0.219716 0.265320 0.507 Uiso 1 1 calc R U . . .
C23 C 0.1634(15) 1.0409(15) -0.1218(9) 0.287(11) Uani 1 1 d D U . . .
H23A H 0.122717 1.080482 -0.142961 0.430 Uiso 1 1 calc R U . . .
H23B H 0.206552 1.023673 -0.138141 0.430 Uiso 1 1 calc R U . . .
H23C H 0.150458 1.002633 -0.108301 0.430 Uiso 1 1 calc R U . . .
C185 C 0.8614(15) -0.0717(8) 0.3522(10) 0.308(9) Uani 1 1 d D U . . .
C93 C 0.5538(14) 0.037(2) 0.2283(17) 0.220(8) Uani 0.490(18) 1 d D U P B 1
H93A H 0.564414 -0.013202 0.236983 0.330 Uiso 0.490(18) 1 calc R U P B 1
H93B H 0.527713 0.057569 0.251429 0.330 Uiso 0.490(18) 1 calc R U P B 1
H93C H 0.523641 0.062033 0.199230 0.330 Uiso 0.490(18) 1 calc R U P B 1
C187 C 0.8786(11) 0.1368(13) 0.5183(9) 0.239(6) Uani 1 1 d D U . . .
C47 C 0.463(2) 0.967(2) -0.0180(17) 0.191(7) Uani 0.538(18) 1 d D U P D 1
H47A H 0.512976 0.958189 -0.023089 0.286 Uiso 0.538(18) 1 calc R U P D 1
H47B H 0.429281 1.016360 -0.033234 0.286 Uiso 0.538(18) 1 calc R U P D 1
H47C H 0.457811 0.955842 0.014518 0.286 Uiso 0.538(18) 1 calc R U P D 1
C189 C 0.511(2) 0.8490(17) -0.0178(18) 0.199(10) Uani 0.538(18) 1 d D U P D 1
H18I H 0.555508 0.853445 -0.026295 0.298 Uiso 0.538(18) 1 calc R U P D 1
H18J H 0.512727 0.833363 0.015260 0.298 Uiso 0.538(18) 1 calc R U P D 1
H18K H 0.508556 0.814187 -0.029937 0.298 Uiso 0.538(18) 1 calc R U P D 1
C95 C 0.0455(15) 0.6636(17) 0.3800(13) 0.201(8) Uani 0.599(18) 1 d D U P C 1
H95A H 0.001977 0.709542 0.373089 0.301 Uiso 0.599(18) 1 calc R U P C 1
H95B H 0.058788 0.650429 0.352227 0.301 Uiso 0.599(18) 1 calc R U P C 1
H95C H 0.035420 0.627762 0.401863 0.301 Uiso 0.599(18) 1 calc R U P C 1
C191 C -0.2047(14) 0.7320(17) 0.3015(10) 0.334(15) Uani 1 1 d D U . . .
H19G H -0.246622 0.779046 0.291032 0.501 Uiso 1 1 calc R U . . .
H19H H -0.218817 0.696423 0.299394 0.501 Uiso 1 1 calc R U . . .
H19I H -0.188396 0.722201 0.332996 0.501 Uiso 1 1 calc R U . . .
C3 C 0.5598(12) 0.8323(12) 0.1131(10) 0.319(12) Uani 1 1 d D U . . .
H3A H 0.574332 0.863766 0.090382 0.478 Uiso 1 1 calc R U . . .
H3B H 0.521223 0.827877 0.099349 0.478 Uiso 1 1 calc R U . . .
H3C H 0.541709 0.852069 0.138124 0.478 Uiso 1 1 calc R U . . .
C193 C -0.1054(15) 0.6546(15) 0.0836(7) 0.320(12) Uani 1 1 d D U . . .
H19J H -0.146052 0.642825 0.087332 0.480 Uiso 1 1 calc R U . . .
H19K H -0.062687 0.615776 0.103556 0.480 Uiso 1 1 calc R U . . .
H19L H -0.119071 0.697984 0.091515 0.480 Uiso 1 1 calc R U . . .
C97 C 0.5422(7) 0.2338(7) 0.2213(5) 0.167(4) Uani 1 1 d G U . . .
C195 C 0.5633(8) 0.1617(7) 0.2363(4) 0.180(5) Uani 1 1 d G U . . .
H195 H 0.549304 0.141557 0.264184 0.216 Uiso 1 1 calc R U . . .
C49 C 0.6050(8) 0.1190(5) 0.2104(5) 0.202(5) Uani 1 1 d DG U . . .
C197 C 0.6255(9) 0.1485(7) 0.1696(5) 0.211(6) Uani 1 1 d G U . . .
H197 H 0.653944 0.119314 0.151880 0.253 Uiso 1 1 calc R U . . .
C99 C 0.6043(9) 0.2206(8) 0.1546(4) 0.214(6) Uani 1 1 d DG U . . .
C199 C 0.5627(8) 0.2632(5) 0.1805(5) 0.191(5) Uani 1 1 d G U . . .
H199 H 0.548204 0.312479 0.170305 0.229 Uiso 1 1 calc R U . . .
C25 C 0.9021(14) 0.1354(16) 0.2479(12) 0.318(11) Uani 1 1 d D U . . .
H25A H 0.919959 0.158961 0.222059 0.476 Uiso 1 1 calc R U . . .
H25B H 0.902156 0.152925 0.273386 0.476 Uiso 1 1 calc R U . . .
H25C H 0.933771 0.084246 0.256735 0.476 Uiso 1 1 calc R U . . .
C201 C 0.0413(14) 0.7645(15) -0.0863(7) 0.292(8) Uani 1 1 d D U . . .
C101 C 0.8550(15) -0.1178(15) 0.5355(8) 0.323(12) Uani 1 1 d D U . . .
H10A H 0.871105 -0.167147 0.553662 0.484 Uiso 1 1 calc R U . . .
H10B H 0.814038 -0.102909 0.513623 0.484 Uiso 1 1 calc R U . . .
H10C H 0.895241 -0.113410 0.519352 0.484 Uiso 1 1 calc R U . . .
C203 C 0.5108(15) 0.2928(14) 0.4886(9) 0.294(13) Uani 1 1 d D U . . .
H20D H 0.514343 0.295410 0.519237 0.441 Uiso 1 1 calc R U . . .
H20E H 0.459629 0.311291 0.478047 0.441 Uiso 1 1 calc DR U . . .
H20F H 0.537963 0.243506 0.488726 0.441 Uiso 1 1 calc R U . . .
C51 C 0.1222(13) 0.7340(18) -0.0931(10) 0.317(12) Uani 1 1 d D U . . .
H51A H 0.128109 0.752866 -0.124902 0.476 Uiso 1 1 calc R U . . .
H51B H 0.146703 0.747123 -0.074036 0.476 Uiso 1 1 calc R U . . .
H51C H 0.143663 0.682363 -0.084731 0.476 Uiso 1 1 calc R U . . .
C205 C 0.032(2) 1.0239(17) 0.0371(10) 0.370(16) Uani 1 1 d D U . . .
H20G H 0.017540 1.073588 0.033825 0.555 Uiso 1 1 calc R U . . .
H20H H 0.072496 1.006272 0.019056 0.555 Uiso 1 1 calc R U . . .
H20I H -0.009470 1.020006 0.026618 0.555 Uiso 1 1 calc R U . . .
C103 C 0.1428(13) 0.3274(18) 0.5682(9) 0.302(12) Uani 1 1 d D U . . .
H10D H 0.089949 0.357434 0.564204 0.453 Uiso 1 1 calc R U . . .
H10E H 0.154115 0.280067 0.588205 0.453 Uiso 1 1 calc R U . . .
H10F H 0.166413 0.348020 0.581667 0.453 Uiso 1 1 calc R U . . .
C207 C 0.2645(13) 0.6770(15) 0.0209(9) 0.253(10) Uani 1 1 d . U . . .
H20J H 0.263207 0.661616 -0.005450 0.380 Uiso 1 1 calc R U . . .
H20K H 0.233698 0.664241 0.042859 0.380 Uiso 1 1 calc R U . . .
H20L H 0.246280 0.728316 0.011220 0.380 Uiso 1 1 calc R U . . .
C13 C 0.8531(14) 0.2141(13) 0.4923(9) 0.260(9) Uani 1 1 d D U . . .
H13O H 0.889002 0.228555 0.498613 0.390 Uiso 1 1 calc R U . . .
H13P H 0.847826 0.220861 0.459861 0.390 Uiso 1 1 calc R U . . .
H13Q H 0.806128 0.242862 0.501741 0.390 Uiso 1 1 calc R U . . .
C209 C 0.2870(16) 0.5192(16) -0.0149(11) 0.335(11) Uani 1 1 d D U . . .
H20M H 0.272587 0.542143 -0.047401 0.502 Uiso 1 1 calc R U . . .
H20N H 0.277825 0.555125 0.000007 0.502 Uiso 1 1 calc R U . . .
H20O H 0.339005 0.485658 -0.009931 0.502 Uiso 1 1 calc R U . . .
C105 C 0.2598(12) 0.4931(13) 0.1613(9) 0.167(4) Uani 1 1 d . U . . .
C211 C 0.2430(13) 0.4799(11) 0.0048(5) 0.284(8) Uani 1 1 d D U . . .
C53 C 0.0683(15) 0.5075(15) 0.1590(10) 0.289(11) Uani 1 1 d D U . . .
H53A H 0.028068 0.552680 0.141854 0.434 Uiso 1 1 calc R U . . .
H53B H 0.094656 0.515411 0.180304 0.434 Uiso 1 1 calc R U . . .
H53C H 0.101578 0.486365 0.138042 0.434 Uiso 1 1 calc R U . . .
C213 C 0.8934(19) -0.0861(18) 0.3994(13) 0.374(13) Uani 1 1 d D U . . .
H21D H 0.923438 -0.137135 0.413040 0.561 Uiso 1 1 calc R U . . .
H21E H 0.923477 -0.062010 0.397356 0.561 Uiso 1 1 calc R U . . .
H21F H 0.853848 -0.068561 0.418158 0.561 Uiso 1 1 calc R U . . .
C107 C 0.2032(15) 1.0836(13) 0.0496(9) 0.267(10) Uani 1 1 d D U . . .
H10G H 0.187318 1.131493 0.028812 0.401 Uiso 1 1 calc R U . . .
H10H H 0.226015 1.049208 0.032907 0.401 Uiso 1 1 calc R U . . .
H10I H 0.161014 1.079435 0.062947 0.401 Uiso 1 1 calc R U . . .
C215 C 0.3058(11) 0.4787(11) 0.5149(5) 0.275(9) Uani 1 1 d D U . . .
C27 C -0.0563(15) 0.5938(13) 0.0260(10) 0.324(11) Uani 1 1 d D U . . .
H27A H -0.091328 0.574877 0.033215 0.486 Uiso 1 1 calc R U . . .
H27B H -0.046996 0.599206 -0.005769 0.486 Uiso 1 1 calc R U . . .
H27C H -0.010648 0.561297 0.045371 0.486 Uiso 1 1 calc R U . . .
C217 C 0.7509(11) 0.5515(15) 0.2891(9) 0.267(11) Uani 1 1 d D U . . .
H21G H 0.774459 0.533134 0.319955 0.400 Uiso 1 1 calc R U . . .
H21H H 0.756675 0.512091 0.278631 0.400 Uiso 1 1 calc R U . . .
H21I H 0.773582 0.577933 0.269046 0.400 Uiso 1 1 calc R U . . .
C109 C 0.9514(13) 0.301(2) 0.3105(12) 0.381(15) Uani 1 1 d D U . . .
H10J H 0.992911 0.277059 0.333617 0.571 Uiso 1 1 calc R U . . .
H10K H 0.961166 0.273700 0.288940 0.571 Uiso 1 1 calc R U . . .
H10L H 0.944088 0.348499 0.294512 0.571 Uiso 1 1 calc R U . . .
C219 C 0.2556(17) 0.4260(12) -0.0193(10) 0.323(12) Uani 1 1 d D U . . .
H21J H 0.236411 0.450410 -0.051127 0.484 Uiso 1 1 calc R U . . .
H21K H 0.307942 0.394690 -0.017313 0.484 Uiso 1 1 calc R U . . .
H21L H 0.230681 0.397929 -0.005028 0.484 Uiso 1 1 calc R U . . .
C55 C 0.3525(17) 0.2284(13) 0.1859(9) 0.271(9) Uani 1 1 d D U . . .
H55A H 0.375549 0.176954 0.192384 0.407 Uiso 1 1 calc R U . . .
H55B H 0.382335 0.241175 0.201290 0.407 Uiso 1 1 calc R U . . .
H55C H 0.303966 0.244692 0.196576 0.407 Uiso 1 1 calc R U . . .
C221 C 0.0146(17) 0.7331(18) -0.1148(11) 0.339(12) Uani 1 1 d D U . . .
H22D H 0.024490 0.748198 -0.146224 0.508 Uiso 1 1 calc R U . . .
H22E H 0.040148 0.681399 -0.102950 0.508 Uiso 1 1 calc R U . . .
H22F H -0.037847 0.749603 -0.113393 0.508 Uiso 1 1 calc R U . . .
C111 C 0.2364(11) 0.1269(12) 0.2589(9) 0.286(10) Uani 1 1 d D U . . .
H11I H 0.231985 0.084507 0.260051 0.429 Uiso 1 1 calc R U . . .
H11J H 0.271230 0.132046 0.237503 0.429 Uiso 1 1 calc R U . . .
H11K H 0.253511 0.122590 0.289051 0.429 Uiso 1 1 calc R U . . .
C223 C 0.3681(16) 0.4989(14) 0.5120(9) 0.333(11) Uani 1 1 d D U . . .
H22G H 0.393888 0.481613 0.542123 0.500 Uiso 1 1 calc R U . . .
H22H H 0.402121 0.477626 0.491441 0.500 Uiso 1 1 calc R U . . .
H22I H 0.348078 0.550481 0.500582 0.500 Uiso 1 1 calc R U . . .
C7 C 0.0251(18) 0.4884(17) 0.4076(10) 0.395(15) Uani 1 1 d D U . . .
H7A H 0.026101 0.451007 0.434216 0.593 Uiso 1 1 calc R U . . .
H7B H 0.074639 0.482511 0.403606 0.593 Uiso 1 1 calc R U . . .
H7C H -0.005614 0.534623 0.411903 0.593 Uiso 1 1 calc R U . . .
C225 C 0.4680(16) 0.9306(17) 0.2145(12) 0.331(12) Uani 1 1 d D U . . .
H22J H 0.500843 0.916869 0.241171 0.496 Uiso 1 1 calc R U . . .
H22K H 0.496667 0.916189 0.190057 0.496 Uiso 1 1 calc R U . . .
H22L H 0.437756 0.982007 0.204689 0.496 Uiso 1 1 calc R U . . .
C133 C -0.1605(13) 0.7127(13) 0.0057(9) 0.341(13) Uani 1 1 d D U . . .
H13R H -0.195252 0.694915 0.017655 0.511 Uiso 1 1 calc R U . . .
H13S H -0.178765 0.761144 0.006979 0.511 Uiso 1 1 calc R U . . .
H13T H -0.154396 0.712449 -0.025672 0.511 Uiso 1 1 calc R U . . .
C143 C 0.673(2) -0.006(2) 0.1964(13) 0.234(10) Uani 0.490(18) 1 d D U P B 1
H14J H 0.679474 -0.054204 0.210841 0.350 Uiso 0.490(18) 1 calc R U P B 1
H14K H 0.649065 0.011625 0.165678 0.350 Uiso 0.490(18) 1 calc R U P B 1
H14L H 0.720265 -0.006277 0.195232 0.350 Uiso 0.490(18) 1 calc R U P B 1
C227 C 0.7087(16) 0.001(2) 0.226(2) 0.229(9) Uani 0.510(18) 1 d D U P B 2
H22M H 0.723884 -0.049795 0.235115 0.344 Uiso 0.510(18) 1 calc R U P B 2
H22N H 0.725013 0.015839 0.196863 0.344 Uiso 0.510(18) 1 calc R U P B 2
H22O H 0.730440 0.011074 0.249043 0.344 Uiso 0.510(18) 1 calc R U P B 2
C1A C 0.615(3) 0.006(2) 0.2710(12) 0.225(10) Uani 0.510(18) 1 d D U P B 2
H1AA H 0.630284 -0.043561 0.274790 0.338 Uiso 0.510(18) 1 calc R U P B 2
H1AB H 0.644038 0.010363 0.292869 0.338 Uiso 0.510(18) 1 calc R U P B 2
H1AC H 0.563282 0.029535 0.275969 0.338 Uiso 0.510(18) 1 calc R U P B 2
C93A C 0.600(3) 0.019(2) 0.1883(14) 0.224(8) Uani 0.510(18) 1 d D U P B 2
H93D H 0.615406 -0.031955 0.199653 0.336 Uiso 0.510(18) 1 calc R U P B 2
H93E H 0.546802 0.044714 0.182581 0.336 Uiso 0.510(18) 1 calc R U P B 2
H93F H 0.621662 0.029538 0.160128 0.336 Uiso 0.510(18) 1 calc R U P B 2
C95A C 0.043(2) 0.680(3) 0.4270(19) 0.204(10) Uani 0.401(18) 1 d D U P C 2
H95D H 0.005208 0.728698 0.415269 0.306 Uiso 0.401(18) 1 calc R U P C 2
H95E H 0.023284 0.647890 0.424447 0.306 Uiso 0.401(18) 1 calc R U P C 2
H95F H 0.057768 0.669246 0.458860 0.306 Uiso 0.401(18) 1 calc R U P C 2
C81A C 0.129(3) 0.727(2) 0.398(2) 0.196(8) Uani 0.401(18) 1 d D U P C 2
H81D H 0.084854 0.772532 0.390659 0.294 Uiso 0.401(18) 1 calc R U P C 2
H81E H 0.153831 0.717234 0.426604 0.294 Uiso 0.401(18) 1 calc R U P C 2
H81F H 0.161380 0.728701 0.373678 0.294 Uiso 0.401(18) 1 calc R U P C 2
C5A C 0.091(3) 0.703(3) 0.3486(10) 0.196(9) Uani 0.401(18) 1 d D U P C 2
H5AA H 0.047970 0.748989 0.342014 0.294 Uiso 0.401(18) 1 calc R U P C 2
H5AB H 0.132834 0.709331 0.335990 0.294 Uiso 0.401(18) 1 calc R U P C 2
H5AC H 0.082337 0.672509 0.334999 0.294 Uiso 0.401(18) 1 calc R U P C 2
C228 C 0.179(3) 0.978(2) 0.248(2) 0.201(8) Uani 0.405(18) 1 d D U P A 2
H22P H 0.144529 1.028130 0.236792 0.301 Uiso 0.405(18) 1 calc R U P A 2
H22Q H 0.217648 0.971474 0.268938 0.301 Uiso 0.405(18) 1 calc R U P A 2
H22R H 0.201156 0.960703 0.222737 0.301 Uiso 0.405(18) 1 calc R U P A 2
C45A C 0.087(3) 0.955(3) 0.2320(18) 0.204(9) Uani 0.405(18) 1 d D U P A 2
H45D H 0.050167 1.004521 0.224503 0.306 Uiso 0.405(18) 1 calc R U P A 2
H45E H 0.114073 0.946705 0.205917 0.306 Uiso 0.405(18) 1 calc R U P A 2
H45F H 0.062099 0.924789 0.239657 0.306 Uiso 0.405(18) 1 calc R U P A 2
C1B C 0.091(3) 0.972(3) 0.3046(16) 0.197(9) Uani 0.405(18) 1 d D U P A 2
H1BA H 0.056320 1.020463 0.287518 0.296 Uiso 0.405(18) 1 calc R U P A 2
H1BB H 0.063643 0.946009 0.318820 0.296 Uiso 0.405(18) 1 calc R U P A 2
H1BC H 0.119943 0.972819 0.328050 0.296 Uiso 0.405(18) 1 calc R U P A 2
C47A C 0.467(3) 0.915(3) 0.0108(12) 0.190(8) Uani 0.462(18) 1 d D U P D 2
H47D H 0.516990 0.907516 0.012954 0.285 Uiso 0.462(18) 1 calc R U P D 2
H47E H 0.434173 0.959148 0.017223 0.285 Uiso 0.462(18) 1 calc R U P D 2
H47F H 0.462567 0.875468 0.032767 0.285 Uiso 0.462(18) 1 calc R U P D 2
C229 C 0.496(3) 0.8455(18) -0.036(2) 0.198(9) Uani 0.462(18) 1 d D U P D 2
H22S H 0.545048 0.840864 -0.040728 0.298 Uiso 0.462(18) 1 calc R U P D 2
H22T H 0.497240 0.812737 -0.006709 0.298 Uiso 0.462(18) 1 calc R U P D 2
H22U H 0.479068 0.834395 -0.060152 0.298 Uiso 0.462(18) 1 calc R U P D 2
C21A C 0.453(2) 0.9869(18) -0.0608(19) 0.187(9) Uani 0.462(18) 1 d D U P D 2
H21M H 0.504613 0.974167 -0.063759 0.281 Uiso 0.462(18) 1 calc R U P D 2
H21N H 0.426130 1.009151 -0.090905 0.281 Uiso 0.462(18) 1 calc R U P D 2
H21O H 0.433379 1.019984 -0.043027 0.281 Uiso 0.462(18) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sm1 Ti1 3.403(3) . ?
Sm1 Ti4 3.747(3) . ?
Sm1 Ti7 3.423(3) . ?
Sm1 Ti2 3.457(4) . ?
Sm1 O8 2.529(10) . ?
Sm1 O10 2.350(11) . ?
Sm1 O12 2.420(9) . ?
Sm1 O16 2.526(10) . ?
Sm1 O34 2.385(12) . ?
Sm1 O36 2.453(10) . ?
Sm1 O7 2.402(11) . ?
Sm1 O33 2.392(11) . ?
Sm2 Ti6 3.408(3) . ?
Sm2 Ti5 3.393(3) . ?
Sm2 Ti3 3.473(4) . ?
Sm2 O20 2.423(10) . ?
Sm2 O30 2.532(11) . ?
Sm2 O32 2.359(11) . ?
Sm2 O11 2.413(12) . ?
Sm2 O23 2.330(13) . ?
Sm2 O25 2.396(12) . ?
Sm2 O13 2.440(13) . ?
Sm2 O37 2.528(12) . ?
Ti1 Ti6 3.122(4) . ?
Ti1 O1 1.978(10) . ?
Ti1 O6 2.056(12) . ?
Ti1 O8 1.903(9) . ?
Ti1 O12 1.756(11) . ?
Ti1 O38 1.972(11) . ?
Ti1 O42 2.051(12) . ?
Ti4 O4 1.983(13) . ?
Ti4 O8 1.834(10) . ?
Ti4 O30 1.836(10) . ?
Ti4 O40 1.961(14) . ?
Ti4 O27 2.125(11) . ?
Ti4 O41 2.056(13) . ?
Ti6 O1 2.069(12) . ?
Ti6 O6 1.983(11) . ?
Ti6 O18 2.096(11) . ?
Ti6 O20 1.833(11) . ?
Ti6 O24 1.995(11) . ?
Ti6 O30 1.917(11) . ?
Ti7 O10 1.881(11) . ?
Ti7 O12 1.960(11) . ?
Ti7 O26 2.107(14) . ?
Ti7 O28 2.080(14) . ?
Ti7 O29 1.792(14) . ?
Ti7 O15 2.077(12) . ?
Ti2 O10 1.893(11) . ?
Ti2 O14 2.023(13) . ?
Ti2 O16 1.859(12) . ?
Ti2 O3 2.109(14) . ?
Ti2 O2 2.006(14) . ?
Ti2 O19 1.861(13) . ?
Ti5 O20 1.868(11) . ?
Ti5 O22 2.074(13) . ?
Ti5 O32 1.852(11) . ?
Ti5 O21 2.074(13) . ?
Ti5 O31 2.083(14) . ?
Ti5 O35 1.769(15) . ?
Ti3 O32 1.939(12) . ?
Ti3 O17 1.982(15) . ?
Ti3 O9 2.089(15) . ?
Ti3 O37 1.929(15) . ?
Ti3 O39 2.005(14) . ?
Ti3 O5 1.783(15) . ?
O1 C132 1.562(19) . ?
O4 C1 1.228(19) . ?
O6 C76 1.452(9) . ?
O14 C148 1.302(19) . ?
O16 C188 1.496(19) . ?
O18 C50 1.25(2) . ?
O22 C50 1.26(2) . ?
O24 C78 1.264(19) . ?
O26 C198 1.28(2) . ?
O28 C48 1.28(2) . ?
O34 C148 1.230(19) . ?
O36 C1 1.248(19) . ?
O38 C80 1.312(19) . ?
O40 C105 1.28(2) . ?
O42 C198 1.23(2) . ?
O21 C4 1.28(2) . ?
O11 C78 1.252(19) . ?
O23 C200 1.19(2) . ?
O3 C48 1.16(2) . ?
O25 C105 1.20(2) . ?
O13 C134 1.26(2) . ?
O27 C6 1.246(19) . ?
O7 C80 1.214(19) . ?
O29 C63 1.33(2) . ?
O15 C34 1.25(2) . ?
O31 C20 1.26(2) . ?
C1 C22 1.436(19) . ?
O2 C34 1.26(2) . ?
O33 C6 1.25(2) . ?
O17 C134 1.26(2) . ?
C4 C36 1.46(2) . ?
C4 O39 1.29(2) . ?
O35 C113 1.34(2) . ?
C6 C208 1.46(2) . ?
O9 C20 1.28(2) . ?
O37 C87 1.38(2) . ?
O19 C69 1.44(2) . ?
C8 C10 1.3900 . ?
C8 C18 1.3900 . ?
C8 C48 1.48(2) . ?
C10 H10 0.9500 . ?
C10 C12 1.3900 . ?
C12 C14 1.3900 . ?
C12 C77 1.497(9) . ?
C14 H14 0.9500 . ?
C14 C16 1.3900 . ?
C16 C18 1.3900 . ?
C16 C187 1.484(10) . ?
C18 H18 0.9500 . ?
C20 C64 1.49(2) . ?
C22 C24 1.3900 . ?
C22 C32 1.3900 . ?
C24 H24 0.9500 . ?
C24 C26 1.3900 . ?
C26 C28 1.3900 . ?
C26 C192 1.480(9) . ?
C28 H28 0.9500 . ?
C28 C30 1.3900 . ?
C30 C32 1.3900 . ?
C30 C215 1.512(9) . ?
C32 H32 0.9500 . ?
C34 C176 1.50(2) . ?
C36 C38 1.3900 . ?
C36 C46 1.3900 . ?
C38 H38 0.9500 . ?
C38 C40 1.3900 . ?
C40 C42 1.3900 . ?
C40 C226 1.478(10) . ?
C42 H42 0.9500 . ?
C42 C44 1.3900 . ?
C44 C46 1.3900 . ?
C44 C222 1.484(10) . ?
C46 H46 0.9500 . ?
C50 C96 1.47(2) . ?
O5 C127 1.449(10) . ?
C52 C54 1.3900 . ?
C52 C62 1.3900 . ?
C52 C134 1.45(2) . ?
C54 H54 0.9500 . ?
C54 C56 1.3900 . ?
C56 C58 1.3900 . ?
C56 C201 1.484(10) . ?
C58 H58 0.9500 . ?
C58 C60 1.3900 . ?
C60 C62 1.3900 . ?
C60 C177 1.510(10) . ?
C62 H62 0.9500 . ?
C64 C66 1.3900 . ?
C64 C74 1.3900 . ?
C66 H66 0.9500 . ?
C66 C68 1.3900 . ?
C68 C70 1.3900 . ?
C68 C190 1.485(10) . ?
C70 H70 0.9500 . ?
C70 C72 1.3900 . ?
C72 C74 1.3900 . ?
C72 C150 1.494(10) . ?
C74 H74 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C196 1.452(10) . ?
C78 C136 1.462(19) . ?
O41 C200 1.27(2) . ?
C80 C97 1.488(19) . ?
C82 C100 1.488(10) . ?
C82 C131 1.516(10) . ?
C82 C35 1.512(10) . ?
C82 C217 1.523(10) . ?
C84 C86 1.3900 . ?
C84 C94 1.3900 . ?
C84 C105 1.46(2) . ?
C86 H86 0.9500 . ?
C86 C88 1.3900 . ?
C88 C90 1.3900 . ?
C88 C59 1.484(10) . ?
C90 H90 0.9500 . ?
C90 C92 1.3900 . ?
C92 C94 1.3900 . ?
C92 C211 1.479(10) . ?
C94 H94 0.9500 . ?
C96 C98 1.3900 . ?
C96 C106 1.3900 . ?
C98 H98 0.9500 . ?
C98 C100 1.3900 . ?
C100 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C104 1.3900 . ?
C104 C106 1.3900 . ?
C104 C220 1.502(9) . ?
C106 H106 0.9500 . ?
C108 C110 1.3900 . ?
C108 C118 1.3900 . ?
C108 C148 1.51(2) . ?
C110 H110 0.9500 . ?
C110 C112 1.3900 . ?
C112 C114 1.3900 . ?
C112 C194 1.489(10) . ?
C114 H114 0.9500 . ?
C114 C116 1.3900 . ?
C116 C118 1.3900 . ?
C116 C172 1.487(10) . ?
C118 H118 0.9500 . ?
C120 C122 1.3900 . ?
C120 C130 1.3900 . ?
C120 C198 1.43(2) . ?
C122 H122 0.9500 . ?
C122 C124 1.3900 . ?
C124 C126 1.3900 . ?
C124 C11 1.489(10) . ?
C126 H126 0.9500 . ?
C126 C128 1.3900 . ?
C128 C130 1.3900 . ?
C128 C154 1.485(10) . ?
C130 H130 0.9500 . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C132 C152 1.41(2) . ?
C136 C138 1.3900 . ?
C136 C146 1.3900 . ?
C138 H138 0.9500 . ?
C138 C140 1.3900 . ?
C140 C142 1.3900 . ?
C140 C170 1.501(9) . ?
C142 H142 0.9500 . ?
C142 C144 1.3900 . ?
C144 C146 1.3900 . ?
C144 C174 1.484(10) . ?
C146 H146 0.9500 . ?
C150 C57 1.526(10) . ?
C150 C167 1.523(10) . ?
C150 C23 1.527(10) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C154 C31 1.520(10) . ?
C154 C139 1.521(10) . ?
C154 C89 1.512(10) . ?
C156 H15D 0.9800 . ?
C156 H15E 0.9800 . ?
C156 H15F 0.9800 . ?
C156 C206 1.529(10) . ?
C158 C160 1.3900 . ?
C158 C168 1.3900 . ?
C158 C200 1.51(2) . ?
C160 H160 0.9500 . ?
C160 C162 1.3900 . ?
C162 C164 1.3900 . ?
C162 C202 1.486(10) . ?
C164 H164 0.9500 . ?
C164 C166 1.3900 . ?
C166 C168 1.3900 . ?
C166 C153 1.490(9) . ?
C168 H168 0.9500 . ?
C170 C155 1.519(10) . ?
C170 C171 1.518(9) . ?
C170 C45 1.534(9) . ?
C170 C228 1.53(2) . ?
C170 C45A 1.56(2) . ?
C170 C1B 1.50(2) . ?
C172 C29 1.511(10) . ?
C172 C65 1.517(10) . ?
C172 C163 1.524(10) . ?
C174 C2 1.522(10) . ?
C174 C73 1.523(10) . ?
C174 C37 1.519(10) . ?
C176 C178 1.3900 . ?
C176 C186 1.3900 . ?
C178 H178 0.9500 . ?
C178 C180 1.3900 . ?
C180 C182 1.3900 . ?
C180 C185 1.491(10) . ?
C182 H182 0.9500 . ?
C182 C184 1.3900 . ?
C184 C186 1.3900 . ?
C184 C169 1.488(10) . ?
C186 H186 0.9500 . ?
C188 H18A 0.9900 . ?
C188 H18B 0.9900 . ?
C188 C117 1.42(2) . ?
C190 C21 1.530(10) . ?
C190 C47 1.514(10) . ?
C190 C189 1.514(10) . ?
C190 C47A 1.53(2) . ?
C190 C229 1.50(2) . ?
C190 C21A 1.54(2) . ?
C192 C5 1.514(10) . ?
C192 C81 1.522(9) . ?
C192 C95 1.519(10) . ?
C192 C95A 1.51(2) . ?
C192 C81A 1.53(2) . ?
C192 C5A 1.54(2) . ?
C194 C67 1.532(10) . ?
C194 C75 1.528(10) . ?
C194 C103 1.525(10) . ?
C196 H19A 0.9800 . ?
C196 H19B 0.9800 . ?
C196 H19C 0.9800 . ?
C202 C9 1.516(10) . ?
C202 C179 1.522(10) . ?
C202 C191 1.516(10) . ?
C204 H20A 0.9800 . ?
C204 H20B 0.9800 . ?
C204 H20C 0.9800 . ?
C204 C169 1.526(10) . ?
C206 C216 1.489(9) . ?
C206 C183 1.525(10) . ?
C206 C111 1.523(10) . ?
C208 C210 1.3900 . ?
C208 C218 1.3900 . ?
C210 H210 0.9500 . ?
C210 C212 1.3900 . ?
C212 C214 1.3900 . ?
C212 C119 1.491(10) . ?
C214 H214 0.9500 . ?
C214 C216 1.3900 . ?
C216 C218 1.3900 . ?
C218 H218 0.9500 . ?
C220 C15 1.531(10) . ?
C220 C147 1.521(10) . ?
C220 C3 1.534(10) . ?
C222 C61 1.508(10) . ?
C222 C157 1.513(10) . ?
C222 C107 1.521(10) . ?
C224 H22A 0.9800 . ?
C224 H22B 0.9800 . ?
C224 H22C 0.9800 . ?
C224 C215 1.532(10) . ?
C226 C173 1.520(10) . ?
C226 C181 1.519(10) . ?
C226 C225 1.525(10) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C113 C207 1.71(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C115 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 C69 1.41(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C117 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C59 C43 1.510(10) . ?
C59 C175 1.521(10) . ?
C59 C55 1.515(10) . ?
C119 C129 1.516(10) . ?
C119 C165 1.530(10) . ?
C119 C53 1.523(10) . ?
C15 H15G 0.9800 . ?
C15 H15H 0.9800 . ?
C15 H15I 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C121 C145 1.534(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 C11 1.525(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C125 C153 1.520(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C203 1.488(10) . ?
C127 H12J 0.9900 . ?
C127 H12K 0.9900 . ?
C127 C205 1.456(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C129 H12L 0.9800 . ?
C129 H12M 0.9800 . ?
C129 H12N 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C187 1.524(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C135 H13F 0.9800 . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 C153 1.525(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C185 1.524(10) . ?
C137 H13I 0.9800 . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 C215 1.541(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C139 H13L 0.9800 . ?
C139 H13M 0.9800 . ?
C139 H13N 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C141 C77 1.529(10) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C169 1.524(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C145 C149 1.521(10) . ?
C145 C19 1.530(10) . ?
C145 C99 1.498(9) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C149 H14G 0.9800 . ?
C149 H14H 0.9800 . ?
C149 H14I 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C151 H15J 0.9800 . ?
C151 H15K 0.9800 . ?
C151 H15L 0.9800 . ?
C151 C187 1.517(10) . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C153 C7 1.532(10) . ?
C77 C79 1.528(10) . ?
C77 C101 1.533(10) . ?
C155 H15M 0.9800 . ?
C155 H15N 0.9800 . ?
C155 H15O 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C201 1.528(10) . ?
C157 H15P 0.9800 . ?
C157 H15Q 0.9800 . ?
C157 H15R 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C159 H15S 0.9800 . ?
C159 H15T 0.9800 . ?
C159 H15U 0.9800 . ?
C159 C161 1.525(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C161 C93 1.532(10) . ?
C161 C49 1.501(9) . ?
C161 C143 1.523(10) . ?
C161 C227 1.54(2) . ?
C161 C1A 1.51(2) . ?
C161 C93A 1.54(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C163 H16A 0.9800 . ?
C163 H16B 0.9800 . ?
C163 H16C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C185 1.529(10) . ?
C165 H16D 0.9800 . ?
C165 H16E 0.9800 . ?
C165 H16F 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 C11 1.518(10) . ?
C167 H16G 0.9800 . ?
C167 H16H 0.9800 . ?
C167 H16I 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C169 C25 1.531(10) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C211 1.520(10) . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C91 1.444(10) . ?
C175 H17J 0.9800 . ?
C175 H17K 0.9800 . ?
C175 H17L 0.9800 . ?
C11 C109 1.524(10) . ?
C177 C193 1.541(10) . ?
C177 C27 1.525(10) . ?
C177 C133 1.523(10) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C179 H17M 0.9800 . ?
C179 H17N 0.9800 . ?
C179 H17O 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C181 H18C 0.9800 . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C183 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C185 C213 1.522(10) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C187 C13 1.517(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C189 H18I 0.9800 . ?
C189 H18J 0.9800 . ?
C189 H18K 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C191 H19G 0.9800 . ?
C191 H19H 0.9800 . ?
C191 H19I 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C193 H19J 0.9800 . ?
C193 H19K 0.9800 . ?
C193 H19L 0.9800 . ?
C97 C195 1.3900 . ?
C97 C199 1.3900 . ?
C195 H195 0.9500 . ?
C195 C49 1.3900 . ?
C49 C197 1.3900 . ?
C197 H197 0.9500 . ?
C197 C99 1.3900 . ?
C99 C199 1.3900 . ?
C199 H199 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C201 C51 1.525(10) . ?
C201 C221 1.529(10) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C205 H20G 0.9800 . ?
C205 H20H 0.9800 . ?
C205 H20I 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C207 H20J 0.9800 . ?
C207 H20K 0.9800 . ?
C207 H20L 0.9800 . ?
C13 H13O 0.9800 . ?
C13 H13P 0.9800 . ?
C13 H13Q 0.9800 . ?
C209 H20M 0.9800 . ?
C209 H20N 0.9800 . ?
C209 H20O 0.9800 . ?
C209 C211 1.526(10) . ?
C211 C219 1.517(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C215 C223 1.539(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C217 H21G 0.9800 . ?
C217 H21H 0.9800 . ?
C217 H21I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C219 H21J 0.9800 . ?
C219 H21K 0.9800 . ?
C219 H21L 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C111 H11I 0.9800 . ?
C111 H11J 0.9800 . ?
C111 H11K 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C225 H22J 0.9800 . ?
C225 H22K 0.9800 . ?
C225 H22L 0.9800 . ?
C133 H13R 0.9800 . ?
C133 H13S 0.9800 . ?
C133 H13T 0.9800 . ?
C143 H14J 0.9800 . ?
C143 H14K 0.9800 . ?
C143 H14L 0.9800 . ?
C227 H22M 0.9800 . ?
C227 H22N 0.9800 . ?
C227 H22O 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C228 H22P 0.9800 . ?
C228 H22Q 0.9800 . ?
C228 H22R 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C229 H22S 0.9800 . ?
C229 H22T 0.9800 . ?
C229 H22U 0.9800 . ?
C21A H21M 0.9800 . ?
C21A H21N 0.9800 . ?
C21A H21O 0.9800 . ?

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
Ti1 Sm1 Ti4 58.02(7) . . ?
Ti1 Sm1 Ti7 62.77(8) . . ?
Ti1 Sm1 Ti2 117.00(8) . . ?
Ti7 Sm1 Ti4 115.91(8) . . ?
Ti7 Sm1 Ti2 59.86(8) . . ?
Ti2 Sm1 Ti4 175.00(8) . . ?
O8 Sm1 Ti1 33.5(2) . . ?
O8 Sm1 Ti4 25.7(2) . . ?
O8 Sm1 Ti7 95.3(2) . . ?
O8 Sm1 Ti2 149.3(2) . . ?
O10 Sm1 Ti1 94.1(3) . . ?
O10 Sm1 Ti4 145.5(3) . . ?
O10 Sm1 Ti7 31.6(3) . . ?
O10 Sm1 Ti2 31.2(3) . . ?
O10 Sm1 O8 127.0(3) . . ?
O10 Sm1 O12 65.6(4) . . ?
O10 Sm1 O16 62.3(4) . . ?
O10 Sm1 O34 75.7(4) . . ?
O10 Sm1 O36 96.9(4) . . ?
O10 Sm1 O7 93.7(4) . . ?
O10 Sm1 O33 138.2(4) . . ?
O12 Sm1 Ti1 29.4(3) . . ?
O12 Sm1 Ti4 83.0(3) . . ?
O12 Sm1 Ti7 34.0(3) . . ?
O12 Sm1 Ti2 92.4(3) . . ?
O12 Sm1 O8 61.3(3) . . ?
O12 Sm1 O16 114.0(3) . . ?
O12 Sm1 O36 80.4(3) . . ?
O16 Sm1 Ti1 127.5(3) . . ?
O16 Sm1 Ti4 150.0(3) . . ?
O16 Sm1 Ti7 86.9(3) . . ?
O16 Sm1 Ti2 31.6(3) . . ?
O16 Sm1 O8 143.6(4) . . ?
O34 Sm1 Ti1 150.9(3) . . ?
O34 Sm1 Ti4 117.9(3) . . ?
O34 Sm1 Ti7 102.0(3) . . ?
O34 Sm1 Ti2 66.6(3) . . ?
O34 Sm1 O8 141.6(3) . . ?
O34 Sm1 O12 128.5(4) . . ?
O34 Sm1 O16 72.0(4) . . ?
O34 Sm1 O36 71.7(4) . . ?
O34 Sm1 O7 140.9(4) . . ?
O34 Sm1 O33 83.6(4) . . ?
O36 Sm1 Ti1 82.9(2) . . ?
O36 Sm1 Ti4 62.4(3) . . ?
O36 Sm1 Ti7 88.9(3) . . ?
O36 Sm1 Ti2 118.8(3) . . ?
O36 Sm1 O8 74.7(3) . . ?
O36 Sm1 O16 141.6(4) . . ?
O7 Sm1 Ti1 65.7(3) . . ?
O7 Sm1 Ti4 92.3(3) . . ?
O7 Sm1 Ti7 84.3(3) . . ?
O7 Sm1 Ti2 84.8(3) . . ?
O7 Sm1 O8 74.3(3) . . ?
O7 Sm1 O12 76.2(3) . . ?
O7 Sm1 O16 69.8(4) . . ?
O7 Sm1 O36 147.5(4) . . ?
O33 Sm1 Ti1 119.4(3) . . ?
O33 Sm1 Ti4 76.3(3) . . ?
O33 Sm1 Ti7 160.5(3) . . ?
O33 Sm1 Ti2 107.0(3) . . ?
O33 Sm1 O8 91.4(4) . . ?
O33 Sm1 O12 147.6(4) . . ?
O33 Sm1 O16 77.0(4) . . ?
O33 Sm1 O36 110.6(4) . . ?
O33 Sm1 O7 79.9(4) . . ?
Ti6 Sm2 Ti3 118.55(8) . . ?
Ti5 Sm2 Ti6 62.80(8) . . ?
Ti5 Sm2 Ti3 60.94(9) . . ?
O20 Sm2 Ti6 31.2(3) . . ?
O20 Sm2 Ti5 32.3(3) . . ?
O20 Sm2 Ti3 92.2(3) . . ?
O20 Sm2 O30 63.4(3) . . ?
O20 Sm2 O13 128.7(4) . . ?
O20 Sm2 O37 115.4(3) . . ?
O30 Sm2 Ti6 33.7(2) . . ?
O30 Sm2 Ti5 95.7(2) . . ?
O30 Sm2 Ti3 151.0(2) . . ?
O32 Sm2 Ti6 94.1(3) . . ?
O32 Sm2 Ti5 31.5(3) . . ?
O32 Sm2 Ti3 32.2(3) . . ?
O32 Sm2 O20 63.8(4) . . ?
O32 Sm2 O30 127.3(4) . . ?
O32 Sm2 O11 93.6(4) . . ?
O32 Sm2 O25 102.7(4) . . ?
O32 Sm2 O13 75.6(4) . . ?
O32 Sm2 O37 64.5(4) . . ?
O11 Sm2 Ti6 65.4(3) . . ?
O11 Sm2 Ti5 83.7(3) . . ?
O11 Sm2 Ti3 85.8(3) . . ?
O11 Sm2 O20 76.7(4) . . ?
O11 Sm2 O30 73.9(4) . . ?
O11 Sm2 O13 138.3(4) . . ?
O11 Sm2 O37 70.8(4) . . ?
O23 Sm2 Ti6 114.0(3) . . ?
O23 Sm2 Ti5 164.7(3) . . ?
O23 Sm2 Ti3 113.6(3) . . ?
O23 Sm2 O20 144.8(4) . . ?
O23 Sm2 O30 84.2(4) . . ?
O23 Sm2 O32 145.7(4) . . ?
O23 Sm2 O11 81.6(4) . . ?
O23 Sm2 O25 99.4(4) . . ?
O23 Sm2 O13 85.5(4) . . ?
O23 Sm2 O37 82.1(4) . . ?
O25 Sm2 Ti6 84.5(3) . . ?
O25 Sm2 Ti5 95.2(3) . . ?
O25 Sm2 Ti3 122.7(3) . . ?
O25 Sm2 O20 84.8(4) . . ?
O25 Sm2 O30 73.1(4) . . ?
O25 Sm2 O11 146.7(4) . . ?
O25 Sm2 O13 74.5(4) . . ?
O25 Sm2 O37 142.4(4) . . ?
O13 Sm2 Ti6 153.6(3) . . ?
O13 Sm2 Ti5 102.9(3) . . ?
O13 Sm2 Ti3 63.6(3) . . ?
O13 Sm2 O30 143.8(4) . . ?
O13 Sm2 O37 68.2(4) . . ?
O37 Sm2 Ti6 129.5(3) . . ?
O37 Sm2 Ti5 89.2(3) . . ?
O37 Sm2 Ti3 33.0(3) . . ?
O37 Sm2 O30 143.6(4) . . ?
Ti6 Ti1 Sm1 126.20(11) . . ?
O1 Ti1 Sm1 111.9(3) . . ?
O1 Ti1 Ti6 40.6(3) . . ?
O1 Ti1 O6 77.4(5) . . ?
O1 Ti1 O42 90.2(4) . . ?
O6 Ti1 Sm1 136.0(3) . . ?
O6 Ti1 Ti6 38.6(3) . . ?
O8 Ti1 Sm1 47.2(3) . . ?
O8 Ti1 Ti6 83.7(3) . . ?
O8 Ti1 O1 93.9(4) . . ?
O8 Ti1 O6 90.6(5) . . ?
O8 Ti1 O38 90.5(4) . . ?
O8 Ti1 O42 175.7(4) . . ?
O12 Ti1 Sm1 42.5(3) . . ?
O12 Ti1 Ti6 138.9(3) . . ?
O12 Ti1 O1 100.6(5) . . ?
O12 Ti1 O6 176.9(5) . . ?
O12 Ti1 O8 87.2(5) . . ?
O12 Ti1 O38 97.6(5) . . ?
O12 Ti1 O42 90.7(5) . . ?
O38 Ti1 Sm1 84.1(3) . . ?
O38 Ti1 Ti6 122.5(4) . . ?
O38 Ti1 O1 161.5(5) . . ?
O38 Ti1 O6 84.6(5) . . ?
O38 Ti1 O42 86.1(5) . . ?
O42 Ti1 Sm1 129.7(4) . . ?
O42 Ti1 Ti6 100.3(4) . . ?
O42 Ti1 O6 91.6(5) . . ?
O4 Ti4 Sm1 76.5(4) . . ?
O4 Ti4 O27 84.9(5) . . ?
O4 Ti4 O41 84.3(5) . . ?
O8 Ti4 Sm1 36.8(3) . . ?
O8 Ti4 O4 95.8(5) . . ?
O8 Ti4 O30 98.5(5) . . ?
O8 Ti4 O40 92.7(5) . . ?
O8 Ti4 O27 86.0(4) . . ?
O8 Ti4 O41 170.6(5) . . ?
O30 Ti4 Sm1 129.8(3) . . ?
O30 Ti4 O4 93.0(5) . . ?
O30 Ti4 O40 96.1(5) . . ?
O30 Ti4 O27 175.3(5) . . ?
O30 Ti4 O41 90.9(5) . . ?
O40 Ti4 Sm1 104.8(4) . . ?
O40 Ti4 O4 166.5(5) . . ?
O40 Ti4 O27 85.2(5) . . ?
O40 Ti4 O41 85.6(6) . . ?
O27 Ti4 Sm1 53.8(3) . . ?
O41 Ti4 Sm1 135.1(4) . . ?
O41 Ti4 O27 84.7(5) . . ?
Ti1 Ti6 Sm2 128.01(11) . . ?
O1 Ti6 Sm2 139.0(3) . . ?
O1 Ti6 Ti1 38.5(3) . . ?
O1 Ti6 O18 90.6(4) . . ?
O6 Ti6 Sm2 111.7(4) . . ?
O6 Ti6 Ti1 40.2(4) . . ?
O6 Ti6 O1 76.9(5) . . ?
O6 Ti6 O18 91.4(4) . . ?
O6 Ti6 O24 161.9(5) . . ?
O18 Ti6 Sm2 127.6(4) . . ?
O18 Ti6 Ti1 100.4(3) . . ?
O20 Ti6 Sm2 43.2(3) . . ?
O20 Ti6 Ti1 139.0(3) . . ?
O20 Ti6 O1 176.7(5) . . ?
O20 Ti6 O6 100.1(5) . . ?
O20 Ti6 O18 88.1(5) . . ?
O20 Ti6 O24 97.4(5) . . ?
O20 Ti6 O30 88.1(5) . . ?
O24 Ti6 Sm2 84.4(4) . . ?
O24 Ti6 Ti1 123.2(4) . . ?
O24 Ti6 O1 85.4(5) . . ?
O24 Ti6 O18 84.6(5) . . ?
O30 Ti6 Sm2 47.2(3) . . ?
O30 Ti6 Ti1 85.9(3) . . ?
O30 Ti6 O1 93.5(4) . . ?
O30 Ti6 O6 94.4(4) . . ?
O30 Ti6 O18 173.6(4) . . ?
O30 Ti6 O24 90.8(4) . . ?
O10 Ti7 Sm1 40.9(3) . . ?
O10 Ti7 O12 84.6(4) . . ?
O10 Ti7 O26 164.4(6) . . ?
O10 Ti7 O28 92.4(5) . . ?
O10 Ti7 O15 88.5(5) . . ?
O12 Ti7 Sm1 43.7(3) . . ?
O12 Ti7 O26 85.4(5) . . ?
O12 Ti7 O28 171.3(5) . . ?
O12 Ti7 O15 90.0(5) . . ?
O26 Ti7 Sm1 128.0(4) . . ?
O28 Ti7 Sm1 132.8(4) . . ?
O28 Ti7 O26 95.7(5) . . ?
O29 Ti7 Sm1 104.8(4) . . ?
O29 Ti7 O10 102.7(5) . . ?
O29 Ti7 O12 98.6(5) . . ?
O29 Ti7 O26 90.7(6) . . ?
O29 Ti7 O28 90.0(6) . . ?
O29 Ti7 O15 166.5(5) . . ?
O15 Ti7 Sm1 88.7(3) . . ?
O15 Ti7 O26 79.5(5) . . ?
O15 Ti7 O28 81.8(5) . . ?
O10 Ti2 Sm1 40.1(3) . . ?
O10 Ti2 O14 84.9(4) . . ?
O10 Ti2 O3 86.6(5) . . ?
O10 Ti2 O2 92.7(5) . . ?
O14 Ti2 Sm1 82.8(3) . . ?
O14 Ti2 O3 89.8(5) . . ?
O16 Ti2 Sm1 45.4(3) . . ?
O16 Ti2 O10 84.6(5) . . ?
O16 Ti2 O14 94.9(5) . . ?
O16 Ti2 O3 169.6(5) . . ?
O16 Ti2 O2 91.5(5) . . ?
O16 Ti2 O19 100.7(5) . . ?
O3 Ti2 Sm1 126.5(3) . . ?
O2 Ti2 Sm1 99.6(4) . . ?
O2 Ti2 O14 172.9(5) . . ?
O2 Ti2 O3 83.4(6) . . ?
O19 Ti2 Sm1 144.1(4) . . ?
O19 Ti2 O10 173.3(6) . . ?
O19 Ti2 O14 90.5(5) . . ?
O19 Ti2 O3 88.5(5) . . ?
O19 Ti2 O2 91.2(6) . . ?
O20 Ti5 Sm2 43.9(3) . . ?
O20 Ti5 O22 87.2(5) . . ?
O20 Ti5 O21 91.4(5) . . ?
O20 Ti5 O31 172.9(6) . . ?
O22 Ti5 Sm2 130.0(4) . . ?
O22 Ti5 O21 80.3(5) . . ?
O22 Ti5 O31 95.3(5) . . ?
O32 Ti5 Sm2 41.7(4) . . ?
O32 Ti5 O20 85.6(5) . . ?
O32 Ti5 O22 167.8(6) . . ?
O32 Ti5 O21 90.1(5) . . ?
O32 Ti5 O31 90.7(5) . . ?
O21 Ti5 Sm2 89.8(4) . . ?
O21 Ti5 O31 82.4(6) . . ?
O31 Ti5 Sm2 132.0(4) . . ?
O35 Ti5 Sm2 104.4(4) . . ?
O35 Ti5 O20 98.6(6) . . ?
O35 Ti5 O22 90.1(6) . . ?
O35 Ti5 O32 100.7(6) . . ?
O35 Ti5 O21 165.8(6) . . ?
O35 Ti5 O31 88.1(6) . . ?
O32 Ti3 Sm2 40.4(3) . . ?
O32 Ti3 O17 88.6(5) . . ?
O32 Ti3 O9 84.6(5) . . ?
O32 Ti3 O39 89.0(5) . . ?
O17 Ti3 Sm2 83.5(4) . . ?
O17 Ti3 O9 89.3(6) . . ?
O17 Ti3 O39 173.1(6) . . ?
O9 Ti3 Sm2 124.4(4) . . ?
O37 Ti3 Sm2 45.5(4) . . ?
O37 Ti3 O32 84.9(5) . . ?
O37 Ti3 O17 92.6(6) . . ?
O37 Ti3 O9 169.3(6) . . ?
O37 Ti3 O39 93.7(6) . . ?
O39 Ti3 Sm2 98.8(4) . . ?
O39 Ti3 O9 84.0(6) . . ?
O5 Ti3 Sm2 142.5(6) . . ?
O5 Ti3 O32 177.0(7) . . ?
O5 Ti3 O17 92.5(7) . . ?
O5 Ti3 O9 92.6(7) . . ?
O5 Ti3 O37 97.8(7) . . ?
O5 Ti3 O39 89.6(6) . . ?
Ti1 O1 Ti6 100.9(5) . . ?
C132 O1 Ti1 124.8(9) . . ?
C132 O1 Ti6 132.2(9) . . ?
C1 O4 Ti4 138.4(13) . . ?
Ti6 O6 Ti1 101.2(5) . . ?
C76 O6 Ti1 132.6(10) . . ?
C76 O6 Ti6 125.0(10) . . ?
Ti1 O8 Sm1 99.4(4) . . ?
Ti4 O8 Sm1 117.5(4) . . ?
Ti4 O8 Ti1 137.3(5) . . ?
Ti7 O10 Sm1 107.5(5) . . ?
Ti7 O10 Ti2 130.9(5) . . ?
Ti2 O10 Sm1 108.6(5) . . ?
Ti1 O12 Sm1 108.1(5) . . ?
Ti1 O12 Ti7 146.1(6) . . ?
Ti7 O12 Sm1 102.3(4) . . ?
C148 O14 Ti2 124.7(13) . . ?
Ti2 O16 Sm1 103.0(5) . . ?
C188 O16 Sm1 128.5(10) . . ?
C188 O16 Ti2 128.5(10) . . ?
C50 O18 Ti6 133.8(14) . . ?
Ti6 O20 Sm2 105.6(5) . . ?
Ti6 O20 Ti5 146.5(6) . . ?
Ti5 O20 Sm2 103.8(5) . . ?
C50 O22 Ti5 132.7(14) . . ?
C78 O24 Ti6 128.5(13) . . ?
C198 O26 Ti7 132.2(13) . . ?
C48 O28 Ti7 129.9(13) . . ?
Ti4 O30 Sm2 121.6(5) . . ?
Ti4 O30 Ti6 134.4(6) . . ?
Ti6 O30 Sm2 99.0(4) . . ?
Ti5 O32 Sm2 106.7(5) . . ?
Ti5 O32 Ti3 133.4(6) . . ?
Ti3 O32 Sm2 107.4(5) . . ?
C148 O34 Sm1 131.4(12) . . ?
C1 O36 Sm1 138.3(13) . . ?
C80 O38 Ti1 128.4(12) . . ?
C105 O40 Ti4 135.2(13) . . ?
C198 O42 Ti1 133.5(14) . . ?
C4 O21 Ti5 122.6(15) . . ?
C78 O11 Sm2 137.2(12) . . ?
C200 O23 Sm2 127.8(14) . . ?
C48 O3 Ti2 130.7(18) . . ?
C105 O25 Sm2 145.3(16) . . ?
C134 O13 Sm2 136.9(13) . . ?
C6 O27 Ti4 144.9(12) . . ?
C80 O7 Sm1 137.8(12) . . ?
C63 O29 Ti7 144.7(15) . . ?
C34 O15 Ti7 125.8(16) . . ?
C20 O31 Ti5 131.8(13) . . ?
O4 C1 O36 122.9(19) . . ?
O4 C1 C22 120.0(18) . . ?
O36 C1 C22 116.8(19) . . ?
C34 O2 Ti2 133.0(13) . . ?
C6 O33 Sm1 112.5(11) . . ?
C134 O17 Ti3 130.3(16) . . ?
O21 C4 C36 117.7(18) . . ?
O21 C4 O39 123.7(17) . . ?
O39 C4 C36 118.6(18) . . ?
C113 O35 Ti5 153.0(15) . . ?
O27 C6 C208 117.6(19) . . ?
O33 C6 O27 120.6(19) . . ?
O33 C6 C208 121.7(18) . . ?
C20 O9 Ti3 127.9(15) . . ?
Ti3 O37 Sm2 101.5(6) . . ?
C87 O37 Sm2 129.4(14) . . ?
C87 O37 Ti3 125.2(14) . . ?
C69 O19 Ti2 146.6(14) . . ?
C10 C8 C18 120.0 . . ?
C10 C8 C48 117.4(16) . . ?
C18 C8 C48 122.5(16) . . ?
C8 C10 H10 120.0 . . ?
C12 C10 C8 120.0 . . ?
C12 C10 H10 120.0 . . ?
C10 C12 C14 120.0 . . ?
C10 C12 C77 119.7(15) . . ?
C14 C12 C77 119.7(15) . . ?
C12 C14 H14 120.0 . . ?
C16 C14 C12 120.0 . . ?
C16 C14 H14 120.0 . . ?
C14 C16 C187 117.7(16) . . ?
C18 C16 C14 120.0 . . ?
C18 C16 C187 122.0(16) . . ?
C8 C18 H18 120.0 . . ?
C16 C18 C8 120.0 . . ?
C16 C18 H18 120.0 . . ?
O31 C20 O9 127(2) . . ?
O31 C20 C64 116.0(18) . . ?
O9 C20 C64 117.3(19) . . ?
C24 C22 C1 115.0(13) . . ?
C24 C22 C32 120.0 . . ?
C32 C22 C1 125.0(13) . . ?
C22 C24 H24 120.0 . . ?
C26 C24 C22 120.0 . . ?
C26 C24 H24 120.0 . . ?
C24 C26 C28 120.0 . . ?
C24 C26 C192 125.1(12) . . ?
C28 C26 C192 114.8(12) . . ?
C26 C28 H28 120.0 . . ?
C30 C28 C26 120.0 . . ?
C30 C28 H28 120.0 . . ?
C28 C30 C32 120.0 . . ?
C28 C30 C215 120.2(13) . . ?
C32 C30 C215 119.6(13) . . ?
C22 C32 H32 120.0 . . ?
C30 C32 C22 120.0 . . ?
C30 C32 H32 120.0 . . ?
O15 C34 O2 125.6(19) . . ?
O15 C34 C176 117(2) . . ?
O2 C34 C176 116.2(19) . . ?
C38 C36 C4 122.0(14) . . ?
C38 C36 C46 120.0 . . ?
C46 C36 C4 117.6(14) . . ?
C36 C38 H38 120.0 . . ?
C40 C38 C36 120.0 . . ?
C40 C38 H38 120.0 . . ?
C38 C40 C42 120.0 . . ?
C38 C40 C226 119.1(14) . . ?
C42 C40 C226 120.6(14) . . ?
C40 C42 H42 120.0 . . ?
C44 C42 C40 120.0 . . ?
C44 C42 H42 120.0 . . ?
C42 C44 C46 120.0 . . ?
C42 C44 C222 120.8(13) . . ?
C46 C44 C222 119.2(13) . . ?
C36 C46 H46 120.0 . . ?
C44 C46 C36 120.0 . . ?
C44 C46 H46 120.0 . . ?
O28 C48 C8 110.4(19) . . ?
O3 C48 O28 128(2) . . ?
O3 C48 C8 121(2) . . ?
C4 O39 Ti3 137.9(13) . . ?
O18 C50 O22 127(2) . . ?
O18 C50 C96 112(2) . . ?
O22 C50 C96 121(2) . . ?
C127 O5 Ti3 138.2(15) . . ?
C54 C52 C62 120.0 . . ?
C54 C52 C134 120.3(19) . . ?
C62 C52 C134 119.7(19) . . ?
C52 C54 H54 120.0 . . ?
C52 C54 C56 120.0 . . ?
C56 C54 H54 120.0 . . ?
C54 C56 C58 120.0 . . ?
C54 C56 C201 113(2) . . ?
C58 C56 C201 127(2) . . ?
C56 C58 H58 120.0 . . ?
C60 C58 C56 120.0 . . ?
C60 C58 H58 120.0 . . ?
C58 C60 C62 120.0 . . ?
C58 C60 C177 117.3(17) . . ?
C62 C60 C177 121.1(18) . . ?
C52 C62 H62 120.0 . . ?
C60 C62 C52 120.0 . . ?
C60 C62 H62 120.0 . . ?
C66 C64 C20 120.1(13) . . ?
C66 C64 C74 120.0 . . ?
C74 C64 C20 119.7(13) . . ?
C64 C66 H66 120.0 . . ?
C64 C66 C68 120.0 . . ?
C68 C66 H66 120.0 . . ?
C66 C68 C190 121.8(13) . . ?
C70 C68 C66 120.0 . . ?
C70 C68 C190 118.0(13) . . ?
C68 C70 H70 120.0 . . ?
C68 C70 C72 120.0 . . ?
C72 C70 H70 120.0 . . ?
C70 C72 C150 121.1(13) . . ?
C74 C72 C70 120.0 . . ?
C74 C72 C150 118.8(13) . . ?
C64 C74 H74 120.0 . . ?
C72 C74 C64 120.0 . . ?
C72 C74 H74 120.0 . . ?
O6 C76 H76A 110.7 . . ?
O6 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
C196 C76 O6 105.3(15) . . ?
C196 C76 H76A 110.7 . . ?
C196 C76 H76B 110.7 . . ?
O24 C78 C136 116.8(17) . . ?
O11 C78 O24 123.8(17) . . ?
O11 C78 C136 119.4(17) . . ?
C200 O41 Ti4 145.2(12) . . ?
O38 C80 C97 115.5(16) . . ?
O7 C80 O38 123.4(17) . . ?
O7 C80 C97 121.1(17) . . ?
C100 C82 C131 114.8(16) . . ?
C100 C82 C35 116.1(17) . . ?
C100 C82 C217 113.5(16) . . ?
C131 C82 C217 111.0(19) . . ?
C35 C82 C131 110.1(18) . . ?
C35 C82 C217 88.5(19) . . ?
C86 C84 C94 120.0 . . ?
C86 C84 C105 119.9(17) . . ?
C94 C84 C105 120.1(17) . . ?
C84 C86 H86 120.0 . . ?
C88 C86 C84 120.0 . . ?
C88 C86 H86 120.0 . . ?
C86 C88 C59 116.9(17) . . ?
C90 C88 C86 120.0 . . ?
C90 C88 C59 123.1(17) . . ?
C88 C90 H90 120.0 . . ?
C92 C90 C88 120.0 . . ?
C92 C90 H90 120.0 . . ?
C90 C92 C94 120.0 . . ?
C90 C92 C211 114.6(17) . . ?
C94 C92 C211 124.4(17) . . ?
C84 C94 H94 120.0 . . ?
C92 C94 C84 120.0 . . ?
C92 C94 H94 120.0 . . ?
C98 C96 C50 123.2(14) . . ?
C98 C96 C106 120.0 . . ?
C106 C96 C50 116.8(14) . . ?
C96 C98 H98 120.0 . . ?
C100 C98 C96 120.0 . . ?
C100 C98 H98 120.0 . . ?
C98 C100 C82 120.9(13) . . ?
C98 C100 C102 120.0 . . ?
C102 C100 C82 119.0(13) . . ?
C100 C102 H102 120.0 . . ?
C104 C102 C100 120.0 . . ?
C104 C102 H102 120.0 . . ?
C102 C104 C220 118.8(13) . . ?
C106 C104 C102 120.0 . . ?
C106 C104 C220 121.0(12) . . ?
C96 C106 H106 120.0 . . ?
C104 C106 C96 120.0 . . ?
C104 C106 H106 120.0 . . ?
C110 C108 C118 120.0 . . ?
C110 C108 C148 118.3(14) . . ?
C118 C108 C148 121.6(14) . . ?
C108 C110 H110 120.0 . . ?
C112 C110 C108 120.0 . . ?
C112 C110 H110 120.0 . . ?
C110 C112 C114 120.0 . . ?
C110 C112 C194 119.2(16) . . ?
C114 C112 C194 120.7(16) . . ?
C112 C114 H114 120.0 . . ?
C116 C114 C112 120.0 . . ?
C116 C114 H114 120.0 . . ?
C114 C116 C172 117.6(15) . . ?
C118 C116 C114 120.0 . . ?
C118 C116 C172 122.4(15) . . ?
C108 C118 H118 120.0 . . ?
C116 C118 C108 120.0 . . ?
C116 C118 H118 120.0 . . ?
C122 C120 C130 120.0 . . ?
C122 C120 C198 120.1(16) . . ?
C130 C120 C198 119.9(16) . . ?
C120 C122 H122 120.0 . . ?
C124 C122 C120 120.0 . . ?
C124 C122 H122 120.0 . . ?
C122 C124 C126 120.0 . . ?
C122 C124 C11 123.9(15) . . ?
C126 C124 C11 116.1(15) . . ?
C124 C126 H126 120.0 . . ?
C124 C126 C128 120.0 . . ?
C128 C126 H126 120.0 . . ?
C126 C128 C154 119.1(13) . . ?
C130 C128 C126 120.0 . . ?
C130 C128 C154 120.9(13) . . ?
C120 C130 H130 120.0 . . ?
C128 C130 C120 120.0 . . ?
C128 C130 H130 120.0 . . ?
O1 C132 H13A 112.3 . . ?
O1 C132 H13B 112.3 . . ?
H13A C132 H13B 109.9 . . ?
C152 C132 O1 97.1(16) . . ?
C152 C132 H13A 112.3 . . ?
C152 C132 H13B 112.3 . . ?
O13 C134 O17 122(2) . . ?
O13 C134 C52 119(2) . . ?
O17 C134 C52 119(2) . . ?
C138 C136 C78 121.3(13) . . ?
C138 C136 C146 120.0 . . ?
C146 C136 C78 118.7(13) . . ?
C136 C138 H138 120.0 . . ?
C136 C138 C140 120.0 . . ?
C140 C138 H138 120.0 . . ?
C138 C140 C142 120.0 . . ?
C138 C140 C170 120.2(12) . . ?
C142 C140 C170 119.8(12) . . ?
C140 C142 H142 120.0 . . ?
C144 C142 C140 120.0 . . ?
C144 C142 H142 120.0 . . ?
C142 C144 C174 118.6(12) . . ?
C146 C144 C142 120.0 . . ?
C146 C144 C174 121.4(12) . . ?
C136 C146 H146 120.0 . . ?
C144 C146 C136 120.0 . . ?
C144 C146 H146 120.0 . . ?
O14 C148 C108 109.3(18) . . ?
O34 C148 O14 130.1(19) . . ?
O34 C148 C108 120.5(18) . . ?
C72 C150 C57 114.5(17) . . ?
C72 C150 C167 112.6(17) . . ?
C72 C150 C23 103.0(17) . . ?
C57 C150 C23 111(2) . . ?
C167 C150 C57 106(2) . . ?
C167 C150 C23 110(2) . . ?
C132 C152 H15A 109.5 . . ?
C132 C152 H15B 109.5 . . ?
C132 C152 H15C 109.5 . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C128 C154 C31 115.3(17) . . ?
C128 C154 C139 117.1(19) . . ?
C128 C154 C89 115.6(18) . . ?
C139 C154 C31 98.2(19) . . ?
C89 C154 C31 107(2) . . ?
C89 C154 C139 100.9(19) . . ?
H15D C156 H15E 109.5 . . ?
H15D C156 H15F 109.5 . . ?
H15E C156 H15F 109.5 . . ?
C206 C156 H15D 109.5 . . ?
C206 C156 H15E 109.5 . . ?
C206 C156 H15F 109.5 . . ?
C160 C158 C168 120.0 . . ?
C160 C158 C200 114.5(15) . . ?
C168 C158 C200 125.5(15) . . ?
C158 C160 H160 120.0 . . ?
C158 C160 C162 120.0 . . ?
C162 C160 H160 120.0 . . ?
C160 C162 C202 123.5(16) . . ?
C164 C162 C160 120.0 . . ?
C164 C162 C202 116.5(16) . . ?
C162 C164 H164 120.0 . . ?
C162 C164 C166 120.0 . . ?
C166 C164 H164 120.0 . . ?
C164 C166 C168 120.0 . . ?
C164 C166 C153 116.4(17) . . ?
C168 C166 C153 123.1(16) . . ?
C158 C168 H168 120.0 . . ?
C166 C168 C158 120.0 . . ?
C166 C168 H168 120.0 . . ?
C140 C170 C155 110.4(18) . . ?
C140 C170 C171 113.2(17) . . ?
C140 C170 C45 106.3(17) . . ?
C140 C170 C228 104(2) . . ?
C140 C170 C45A 115(2) . . ?
C140 C170 C1B 123(3) . . ?
C155 C170 C45 108.9(9) . . ?
C171 C170 C155 109.7(9) . . ?
C171 C170 C45 108.3(9) . . ?
C228 C170 C45A 97(3) . . ?
C1B C170 C228 111(3) . . ?
C1B C170 C45A 104(3) . . ?
C116 C172 C29 113.0(17) . . ?
C116 C172 C65 113.1(18) . . ?
C116 C172 C163 109.3(18) . . ?
C29 C172 C65 118(2) . . ?
C29 C172 C163 100(2) . . ?
C65 C172 C163 102(2) . . ?
C144 C174 C2 109.4(15) . . ?
C144 C174 C73 117.7(16) . . ?
C144 C174 C37 110.0(17) . . ?
C2 C174 C73 106.6(17) . . ?
C37 C174 C2 104.0(19) . . ?
C37 C174 C73 108.2(19) . . ?
C178 C176 C34 118.0(16) . . ?
C178 C176 C186 120.0 . . ?
C186 C176 C34 121.8(16) . . ?
C176 C178 H178 120.0 . . ?
C176 C178 C180 120.0 . . ?
C180 C178 H178 120.0 . . ?
C178 C180 C185 121.6(16) . . ?
C182 C180 C178 120.0 . . ?
C182 C180 C185 118.3(16) . . ?
C180 C182 H182 120.0 . . ?
C184 C182 C180 120.0 . . ?
C184 C182 H182 120.0 . . ?
C182 C184 C186 120.0 . . ?
C182 C184 C169 120.5(16) . . ?
C186 C184 C169 119.2(16) . . ?
C176 C186 H186 120.0 . . ?
C184 C186 C176 120.0 . . ?
C184 C186 H186 120.0 . . ?
O16 C188 H18A 109.2 . . ?
O16 C188 H18B 109.2 . . ?
H18A C188 H18B 107.9 . . ?
C117 C188 O16 112.1(17) . . ?
C117 C188 H18A 109.2 . . ?
C117 C188 H18B 109.2 . . ?
C68 C190 C21 115(2) . . ?
C68 C190 C47 111(2) . . ?
C68 C190 C189 123(3) . . ?
C68 C190 C47A 97(2) . . ?
C68 C190 C229 112(3) . . ?
C68 C190 C21A 116(2) . . ?
C47 C190 C21 108(3) . . ?
C47 C190 C189 101(3) . . ?
C189 C190 C21 96(3) . . ?
C47A C190 C21A 96(3) . . ?
C229 C190 C47A 99(3) . . ?
C229 C190 C21A 127(4) . . ?
C26 C192 C5 108.8(18) . . ?
C26 C192 C81 115.6(17) . . ?
C26 C192 C95 108.9(17) . . ?
C26 C192 C95A 121(3) . . ?
C26 C192 C81A 111(2) . . ?
C26 C192 C5A 110(2) . . ?
C5 C192 C81 107.7(9) . . ?
C5 C192 C95 108.3(9) . . ?
C95 C192 C81 107.3(9) . . ?
C95A C192 C81A 108(3) . . ?
C95A C192 C5A 116(3) . . ?
C81A C192 C5A 83(3) . . ?
C112 C194 C67 111.1(19) . . ?
C112 C194 C75 104.8(18) . . ?
C112 C194 C103 112.5(18) . . ?
C75 C194 C67 114(2) . . ?
C103 C194 C67 106(2) . . ?
C103 C194 C75 108(2) . . ?
C76 C196 H19A 109.5 . . ?
C76 C196 H19B 109.5 . . ?
C76 C196 H19C 109.5 . . ?
H19A C196 H19B 109.5 . . ?
H19A C196 H19C 109.5 . . ?
H19B C196 H19C 109.5 . . ?
O26 C198 C120 115(2) . . ?
O42 C198 O26 127(2) . . ?
O42 C198 C120 117(2) . . ?
O23 C200 O41 123(2) . . ?
O23 C200 C158 124(2) . . ?
O41 C200 C158 113(2) . . ?
C162 C202 C9 117(2) . . ?
C162 C202 C179 105.2(19) . . ?
C162 C202 C191 120(2) . . ?
C9 C202 C179 100(2) . . ?
C9 C202 C191 110(2) . . ?
C191 C202 C179 101(2) . . ?
H20A C204 H20B 109.5 . . ?
H20A C204 H20C 109.5 . . ?
H20B C204 H20C 109.5 . . ?
C169 C204 H20A 109.5 . . ?
C169 C204 H20B 109.5 . . ?
C169 C204 H20C 109.5 . . ?
C216 C206 C156 107.7(18) . . ?
C216 C206 C183 107.8(17) . . ?
C216 C206 C111 116.5(17) . . ?
C183 C206 C156 107.7(9) . . ?
C111 C206 C156 108.5(9) . . ?
C111 C206 C183 108.5(9) . . ?
C210 C208 C6 120.6(14) . . ?
C210 C208 C218 120.0 . . ?
C218 C208 C6 119.1(14) . . ?
C208 C210 H210 120.0 . . ?
C212 C210 C208 120.0 . . ?
C212 C210 H210 120.0 . . ?
C210 C212 C214 120.0 . . ?
C210 C212 C119 115.4(16) . . ?
C214 C212 C119 124.6(15) . . ?
C212 C214 H214 120.0 . . ?
C212 C214 C216 120.0 . . ?
C216 C214 H214 120.0 . . ?
C214 C216 C206 119.7(15) . . ?
C218 C216 C206 120.2(15) . . ?
C218 C216 C214 120.0 . . ?
C208 C218 H218 120.0 . . ?
C216 C218 C208 120.0 . . ?
C216 C218 H218 120.0 . . ?
C104 C220 C15 104.5(16) . . ?
C104 C220 C147 114.6(16) . . ?
C104 C220 C3 113.4(17) . . ?
C15 C220 C3 108.1(9) . . ?
C147 C220 C15 108.3(9) . . ?
C147 C220 C3 107.7(9) . . ?
C44 C222 C61 111.2(16) . . ?
C44 C222 C157 109.9(17) . . ?
C44 C222 C107 116.6(17) . . ?
C61 C222 C157 105.7(19) . . ?
C61 C222 C107 101.3(19) . . ?
C157 C222 C107 111(2) . . ?
H22A C224 H22B 109.5 . . ?
H22A C224 H22C 109.5 . . ?
H22B C224 H22C 109.5 . . ?
C215 C224 H22A 109.5 . . ?
C215 C224 H22B 109.5 . . ?
C215 C224 H22C 109.4 . . ?
C40 C226 C173 112(2) . . ?
C40 C226 C181 116.6(19) . . ?
C40 C226 C225 112.1(18) . . ?
C173 C226 C225 101(2) . . ?
C181 C226 C173 101(2) . . ?
C181 C226 C225 113(2) . . ?
O35 C113 H11A 108.5 . . ?
O35 C113 H11B 108.5 . . ?
O35 C113 C207 115(2) . . ?
H11A C113 H11B 107.5 . . ?
C207 C113 H11A 108.5 . . ?
C207 C113 H11B 108.5 . . ?
C150 C57 H57A 109.5 . . ?
C150 C57 H57B 109.5 . . ?
C150 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H11C C115 H11D 109.5 . . ?
H11C C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C69 C115 H11C 109.5 . . ?
C69 C115 H11D 109.5 . . ?
C69 C115 H11E 109.5 . . ?
C172 C29 H29A 109.5 . . ?
C172 C29 H29B 109.5 . . ?
C172 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C188 C117 H11F 109.5 . . ?
C188 C117 H11G 109.5 . . ?
C188 C117 H11H 109.5 . . ?
H11F C117 H11G 109.5 . . ?
H11F C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C88 C59 C43 108.0(19) . . ?
C88 C59 C175 115(2) . . ?
C88 C59 C55 121(2) . . ?
C43 C59 C175 107(2) . . ?
C43 C59 C55 106(2) . . ?
C55 C59 C175 99(2) . . ?
C212 C119 C129 115(2) . . ?
C212 C119 C165 116(2) . . ?
C212 C119 C53 111.4(19) . . ?
C129 C119 C165 96(2) . . ?
C129 C119 C53 109(2) . . ?
C53 C119 C165 108(2) . . ?
C220 C15 H15G 109.5 . . ?
C220 C15 H15H 109.5 . . ?
C220 C15 H15I 109.5 . . ?
H15G C15 H15H 109.5 . . ?
H15G C15 H15I 109.5 . . ?
H15H C15 H15I 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C145 C121 H12A 109.5 . . ?
C145 C121 H12B 109.5 . . ?
C145 C121 H12C 109.5 . . ?
C222 C61 H61A 109.5 . . ?
C222 C61 H61B 109.5 . . ?
C222 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C11 C123 H12D 109.5 . . ?
C11 C123 H12E 109.5 . . ?
C11 C123 H12F 109.5 . . ?
C154 C31 H31A 109.5 . . ?
C154 C31 H31B 109.5 . . ?
C154 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C153 C125 H12G 109.5 . . ?
C153 C125 H12H 109.5 . . ?
C153 C125 H12I 109.5 . . ?
O29 C63 H63A 108.2 . . ?
O29 C63 H63B 108.2 . . ?
O29 C63 C203 116(2) . . ?
H63A C63 H63B 107.4 . . ?
C203 C63 H63A 108.2 . . ?
C203 C63 H63B 108.3 . . ?
O5 C127 H12J 112.1 . . ?
O5 C127 H12K 112.1 . . ?
O5 C127 C205 98(2) . . ?
H12J C127 H12K 109.7 . . ?
C205 C127 H12J 112.1 . . ?
C205 C127 H12K 112.1 . . ?
C174 C2 H2A 109.5 . . ?
C174 C2 H2B 109.5 . . ?
C174 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C119 C129 H12L 109.5 . . ?
C119 C129 H12M 109.5 . . ?
C119 C129 H12N 109.5 . . ?
H12L C129 H12M 109.5 . . ?
H12L C129 H12N 109.5 . . ?
H12M C129 H12N 109.5 . . ?
C172 C65 H65A 109.5 . . ?
C172 C65 H65B 109.5 . . ?
C172 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C82 C131 H13C 109.5 . . ?
C82 C131 H13D 109.5 . . ?
C82 C131 H13E 109.5 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C187 C33 H33A 109.5 . . ?
C187 C33 H33B 109.5 . . ?
C187 C33 H33C 109.5 . . ?
C194 C67 H67A 109.5 . . ?
C194 C67 H67B 109.5 . . ?
C194 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H13F C135 H13G 109.5 . . ?
H13F C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
C153 C135 H13F 109.5 . . ?
C153 C135 H13G 109.5 . . ?
C153 C135 H13H 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C185 C17 H17A 109.5 . . ?
C185 C17 H17B 109.5 . . ?
C185 C17 H17C 109.5 . . ?
H13I C137 H13J 109.5 . . ?
H13I C137 H13K 109.5 . . ?
H13J C137 H13K 109.5 . . ?
C215 C137 H13I 109.5 . . ?
C215 C137 H13J 109.5 . . ?
C215 C137 H13K 109.4 . . ?
O19 C69 H69A 111.4 . . ?
O19 C69 H69B 111.4 . . ?
C115 C69 O19 102(2) . . ?
C115 C69 H69A 111.4 . . ?
C115 C69 H69B 111.4 . . ?
H69A C69 H69B 109.2 . . ?
C154 C139 H13L 109.5 . . ?
C154 C139 H13M 109.5 . . ?
C154 C139 H13N 109.5 . . ?
H13L C139 H13M 109.5 . . ?
H13L C139 H13N 109.5 . . ?
H13M C139 H13N 109.5 . . ?
C82 C35 H35A 109.5 . . ?
C82 C35 H35B 109.5 . . ?
C82 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C77 C141 H14A 109.5 . . ?
C77 C141 H14B 109.5 . . ?
C77 C141 H14C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C169 C71 H71A 109.5 . . ?
C169 C71 H71B 109.5 . . ?
C169 C71 H71C 109.5 . . ?
C202 C9 H9A 109.5 . . ?
C202 C9 H9B 109.5 . . ?
C202 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C149 C145 C121 106.8(9) . . ?
C149 C145 C19 106.2(9) . . ?
C19 C145 C121 105.6(8) . . ?
C99 C145 C121 110.7(18) . . ?
C99 C145 C149 112.3(16) . . ?
C99 C145 C19 114.8(17) . . ?
C174 C73 H73A 109.5 . . ?
C174 C73 H73B 109.5 . . ?
C174 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C220 C147 H14D 109.5 . . ?
C220 C147 H14E 109.5 . . ?
C220 C147 H14F 109.5 . . ?
H14D C147 H14E 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C174 C37 H37A 109.5 . . ?
C174 C37 H37B 109.5 . . ?
C174 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C145 C149 H14G 109.5 . . ?
C145 C149 H14H 109.5 . . ?
C145 C149 H14I 109.5 . . ?
H14G C149 H14H 109.5 . . ?
H14G C149 H14I 109.5 . . ?
H14H C149 H14I 109.5 . . ?
C194 C75 H75A 109.5 . . ?
C194 C75 H75B 109.5 . . ?
C194 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H15J C151 H15K 109.5 . . ?
H15J C151 H15L 109.5 . . ?
H15K C151 H15L 109.5 . . ?
C187 C151 H15J 109.5 . . ?
C187 C151 H15K 109.5 . . ?
C187 C151 H15L 109.5 . . ?
C145 C19 H19D 109.5 . . ?
C145 C19 H19E 109.5 . . ?
C145 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C166 C153 C125 118.3(19) . . ?
C166 C153 C135 103.8(19) . . ?
C166 C153 C7 109(2) . . ?
C125 C153 C135 109.2(9) . . ?
C125 C153 C7 108.0(9) . . ?
C135 C153 C7 108.5(9) . . ?
C12 C77 C141 106.5(17) . . ?
C12 C77 C79 113.3(18) . . ?
C12 C77 C101 112.8(19) . . ?
C141 C77 C101 107.9(8) . . ?
C79 C77 C141 108.1(9) . . ?
C79 C77 C101 108.0(9) . . ?
C170 C155 H15M 109.5 . . ?
C170 C155 H15N 109.5 . . ?
C170 C155 H15O 109.5 . . ?
H15M C155 H15N 109.5 . . ?
H15M C155 H15O 109.5 . . ?
H15N C155 H15O 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C201 C39 H39A 109.5 . . ?
C201 C39 H39B 109.5 . . ?
C201 C39 H39C 109.5 . . ?
C222 C157 H15P 109.5 . . ?
C222 C157 H15Q 109.5 . . ?
C222 C157 H15R 109.5 . . ?
H15P C157 H15Q 109.5 . . ?
H15P C157 H15R 109.5 . . ?
H15Q C157 H15R 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H15S C159 H15T 109.5 . . ?
H15S C159 H15U 109.5 . . ?
H15T C159 H15U 109.5 . . ?
C161 C159 H15S 109.5 . . ?
C161 C159 H15T 109.5 . . ?
C161 C159 H15U 109.5 . . ?
C192 C5 H5A 109.5 . . ?
C192 C5 H5B 109.5 . . ?
C192 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C159 C161 C93 108.2(9) . . ?
C49 C161 C159 102(2) . . ?
C49 C161 C93 107(2) . . ?
C49 C161 C143 122(2) . . ?
C49 C161 C227 107(2) . . ?
C49 C161 C1A 119(2) . . ?
C49 C161 C93A 115(2) . . ?
C143 C161 C159 108.6(9) . . ?
C143 C161 C93 108.3(9) . . ?
C227 C161 C93A 103(3) . . ?
C1A C161 C227 99(3) . . ?
C1A C161 C93A 112(3) . . ?
C192 C81 H81A 109.5 . . ?
C192 C81 H81B 109.5 . . ?
C192 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C172 C163 H16A 109.5 . . ?
C172 C163 H16B 109.5 . . ?
C172 C163 H16C 109.5 . . ?
H16A C163 H16B 109.5 . . ?
H16A C163 H16C 109.5 . . ?
H16B C163 H16C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C185 C41 H41A 109.5 . . ?
C185 C41 H41B 109.5 . . ?
C185 C41 H41C 109.5 . . ?
C119 C165 H16D 109.5 . . ?
C119 C165 H16E 109.5 . . ?
C119 C165 H16F 109.5 . . ?
H16D C165 H16E 109.5 . . ?
H16D C165 H16F 109.5 . . ?
H16E C165 H16F 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C11 C83 H83A 109.5 . . ?
C11 C83 H83B 109.5 . . ?
C11 C83 H83C 109.5 . . ?
C150 C167 H16G 109.5 . . ?
C150 C167 H16H 109.5 . . ?
C150 C167 H16I 109.5 . . ?
H16G C167 H16H 109.5 . . ?
H16G C167 H16I 109.5 . . ?
H16H C167 H16I 109.5 . . ?
C190 C21 H21A 109.5 . . ?
C190 C21 H21B 109.5 . . ?
C190 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C184 C169 C204 118(2) . . ?
C184 C169 C71 107(2) . . ?
C184 C169 C25 106(2) . . ?
C204 C169 C25 116(2) . . ?
C71 C169 C204 106(2) . . ?
C71 C169 C25 103(2) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C211 C85 H85A 109.5 . . ?
C211 C85 H85B 109.5 . . ?
C211 C85 H85C 109.5 . . ?
C170 C171 H17D 109.5 . . ?
C170 C171 H17E 109.5 . . ?
C170 C171 H17F 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C59 C43 H43A 109.5 . . ?
C59 C43 H43B 109.5 . . ?
C59 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C226 C173 H17G 109.5 . . ?
C226 C173 H17H 109.5 . . ?
C226 C173 H17I 109.5 . . ?
H17G C173 H17H 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
O37 C87 H87A 107.5 . . ?
O37 C87 H87B 107.5 . . ?
O37 C87 C91 119(3) . . ?
H87A C87 H87B 107.0 . . ?
C91 C87 H87A 107.5 . . ?
C91 C87 H87B 107.5 . . ?
C59 C175 H17J 109.5 . . ?
C59 C175 H17K 109.5 . . ?
C59 C175 H17L 109.5 . . ?
H17J C175 H17K 109.5 . . ?
H17J C175 H17L 109.5 . . ?
H17K C175 H17L 109.5 . . ?
C124 C11 C123 106.2(19) . . ?
C124 C11 C83 108(2) . . ?
C124 C11 C109 117(2) . . ?
C83 C11 C123 109(3) . . ?
C83 C11 C109 99(3) . . ?
C109 C11 C123 117(3) . . ?
C60 C177 C193 118(2) . . ?
C60 C177 C27 100.4(19) . . ?
C60 C177 C133 117.8(19) . . ?
C27 C177 C193 106.9(8) . . ?
C133 C177 C193 105.3(9) . . ?
C133 C177 C27 107.5(9) . . ?
C154 C89 H89A 109.5 . . ?
C154 C89 H89B 109.5 . . ?
C154 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C202 C179 H17M 109.5 . . ?
C202 C179 H17N 109.5 . . ?
C202 C179 H17O 109.5 . . ?
H17M C179 H17N 109.5 . . ?
H17M C179 H17O 109.5 . . ?
H17N C179 H17O 109.5 . . ?
C170 C45 H45A 109.5 . . ?
C170 C45 H45B 109.5 . . ?
C170 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C226 C181 H18C 109.5 . . ?
C226 C181 H18D 109.5 . . ?
C226 C181 H18E 109.5 . . ?
H18C C181 H18D 109.5 . . ?
H18C C181 H18E 109.5 . . ?
H18D C181 H18E 109.5 . . ?
C87 C91 H91A 109.5 . . ?
C87 C91 H91B 109.5 . . ?
C87 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C206 C183 H18F 109.5 . . ?
C206 C183 H18G 109.5 . . ?
C206 C183 H18H 109.5 . . ?
H18F C183 H18G 109.5 . . ?
H18F C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C150 C23 H23A 109.5 . . ?
C150 C23 H23B 109.5 . . ?
C150 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C180 C185 C17 115.1(19) . . ?
C180 C185 C41 113(2) . . ?
C180 C185 C213 110(2) . . ?
C17 C185 C41 101(3) . . ?
C213 C185 C17 116(3) . . ?
C213 C185 C41 100(3) . . ?
C161 C93 H93A 109.5 . . ?
C161 C93 H93B 109.5 . . ?
C161 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C16 C187 C33 118(2) . . ?
C16 C187 C151 107.8(18) . . ?
C16 C187 C13 118(2) . . ?
C151 C187 C33 101(2) . . ?
C151 C187 C13 103(2) . . ?
C13 C187 C33 107(2) . . ?
C190 C47 H47A 109.5 . . ?
C190 C47 H47B 109.5 . . ?
C190 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C190 C189 H18I 109.5 . . ?
C190 C189 H18J 109.4 . . ?
C190 C189 H18K 109.4 . . ?
H18I C189 H18J 109.5 . . ?
H18I C189 H18K 109.5 . . ?
H18J C189 H18K 109.5 . . ?
C192 C95 H95A 109.5 . . ?
C192 C95 H95B 109.5 . . ?
C192 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C202 C191 H19G 109.5 . . ?
C202 C191 H19H 109.5 . . ?
C202 C191 H19I 109.5 . . ?
H19G C191 H19H 109.5 . . ?
H19G C191 H19I 109.5 . . ?
H19H C191 H19I 109.5 . . ?
C220 C3 H3A 109.5 . . ?
C220 C3 H3B 109.5 . . ?
C220 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C177 C193 H19J 109.5 . . ?
C177 C193 H19K 109.5 . . ?
C177 C193 H19L 109.5 . . ?
H19J C193 H19K 109.5 . . ?
H19J C193 H19L 109.5 . . ?
H19K C193 H19L 109.5 . . ?
C195 C97 C80 120.1(13) . . ?
C195 C97 C199 120.0 . . ?
C199 C97 C80 119.8(13) . . ?
C97 C195 H195 120.0 . . ?
C97 C195 C49 120.0 . . ?
C49 C195 H195 120.0 . . ?
C195 C49 C161 121.9(13) . . ?
C197 C49 C161 118.0(13) . . ?
C197 C49 C195 120.0 . . ?
C49 C197 H197 120.0 . . ?
C49 C197 C99 120.0 . . ?
C99 C197 H197 120.0 . . ?
C197 C99 C145 122.3(12) . . ?
C199 C99 C145 117.5(12) . . ?
C199 C99 C197 120.0 . . ?
C97 C199 H199 120.0 . . ?
C99 C199 C97 120.0 . . ?
C99 C199 H199 120.0 . . ?
C169 C25 H25A 109.5 . . ?
C169 C25 H25B 109.5 . . ?
C169 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C56 C201 C39 118(2) . . ?
C56 C201 C51 115(2) . . ?
C56 C201 C221 107(2) . . ?
C39 C201 C221 105(2) . . ?
C51 C201 C39 109(2) . . ?
C51 C201 C221 102(2) . . ?
C77 C101 H10A 109.5 . . ?
C77 C101 H10B 109.5 . . ?
C77 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C63 C203 H20D 109.5 . . ?
C63 C203 H20E 109.5 . . ?
C63 C203 H20F 109.5 . . ?
H20D C203 H20E 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
C201 C51 H51A 109.5 . . ?
C201 C51 H51B 109.5 . . ?
C201 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C127 C205 H20G 109.5 . . ?
C127 C205 H20H 109.5 . . ?
C127 C205 H20I 109.5 . . ?
H20G C205 H20H 109.5 . . ?
H20G C205 H20I 109.5 . . ?
H20H C205 H20I 109.5 . . ?
C194 C103 H10D 109.5 . . ?
C194 C103 H10E 109.5 . . ?
C194 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C113 C207 H20J 109.5 . . ?
C113 C207 H20K 109.5 . . ?
C113 C207 H20L 109.5 . . ?
H20J C207 H20K 109.5 . . ?
H20J C207 H20L 109.5 . . ?
H20K C207 H20L 109.5 . . ?
C187 C13 H13O 109.5 . . ?
C187 C13 H13P 109.5 . . ?
C187 C13 H13Q 109.5 . . ?
H13O C13 H13P 109.5 . . ?
H13O C13 H13Q 109.5 . . ?
H13P C13 H13Q 109.5 . . ?
H20M C209 H20N 109.5 . . ?
H20M C209 H20O 109.5 . . ?
H20N C209 H20O 109.5 . . ?
C211 C209 H20M 109.5 . . ?
C211 C209 H20N 109.5 . . ?
C211 C209 H20O 109.5 . . ?
O40 C105 C84 115(2) . . ?
O25 C105 O40 123(2) . . ?
O25 C105 C84 122(2) . . ?
C92 C211 C85 112(2) . . ?
C92 C211 C209 104(2) . . ?
C92 C211 C219 113.9(19) . . ?
C85 C211 C209 109.1(9) . . ?
C219 C211 C85 109.2(9) . . ?
C219 C211 C209 109.3(9) . . ?
C119 C53 H53A 109.5 . . ?
C119 C53 H53B 109.5 . . ?
C119 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C185 C213 H21D 109.5 . . ?
C185 C213 H21E 109.5 . . ?
C185 C213 H21F 109.5 . . ?
H21D C213 H21E 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
C222 C107 H10G 109.5 . . ?
C222 C107 H10H 109.5 . . ?
C222 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C30 C215 C224 112.0(18) . . ?
C30 C215 C137 115.5(15) . . ?
C30 C215 C223 108.9(18) . . ?
C224 C215 C137 106.5(8) . . ?
C224 C215 C223 106.9(9) . . ?
C223 C215 C137 106.6(8) . . ?
C177 C27 H27A 109.5 . . ?
C177 C27 H27B 109.5 . . ?
C177 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C82 C217 H21G 109.5 . . ?
C82 C217 H21H 109.5 . . ?
C82 C217 H21I 109.5 . . ?
H21G C217 H21H 109.5 . . ?
H21G C217 H21I 109.5 . . ?
H21H C217 H21I 109.5 . . ?
C11 C109 H10J 109.5 . . ?
C11 C109 H10K 109.5 . . ?
C11 C109 H10L 109.5 . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C211 C219 H21J 109.5 . . ?
C211 C219 H21K 109.5 . . ?
C211 C219 H21L 109.5 . . ?
H21J C219 H21K 109.5 . . ?
H21J C219 H21L 109.5 . . ?
H21K C219 H21L 109.5 . . ?
C59 C55 H55A 109.5 . . ?
C59 C55 H55B 109.5 . . ?
C59 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C201 C221 H22D 109.5 . . ?
C201 C221 H22E 109.5 . . ?
C201 C221 H22F 109.5 . . ?
H22D C221 H22E 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
C206 C111 H11I 109.5 . . ?
C206 C111 H11J 109.5 . . ?
C206 C111 H11K 109.5 . . ?
H11I C111 H11J 109.5 . . ?
H11I C111 H11K 109.5 . . ?
H11J C111 H11K 109.5 . . ?
C215 C223 H22G 109.5 . . ?
C215 C223 H22H 109.5 . . ?
C215 C223 H22I 109.4 . . ?
H22G C223 H22H 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
C153 C7 H7A 109.5 . . ?
C153 C7 H7B 109.5 . . ?
C153 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C226 C225 H22J 109.5 . . ?
C226 C225 H22K 109.5 . . ?
C226 C225 H22L 109.5 . . ?
H22J C225 H22K 109.5 . . ?
H22J C225 H22L 109.5 . . ?
H22K C225 H22L 109.5 . . ?
C177 C133 H13R 109.5 . . ?
C177 C133 H13S 109.5 . . ?
C177 C133 H13T 109.5 . . ?
H13R C133 H13S 109.5 . . ?
H13R C133 H13T 109.5 . . ?
H13S C133 H13T 109.5 . . ?
C161 C143 H14J 109.5 . . ?
C161 C143 H14K 109.5 . . ?
C161 C143 H14L 109.5 . . ?
H14J C143 H14K 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
C161 C227 H22M 109.5 . . ?
C161 C227 H22N 109.5 . . ?
C161 C227 H22O 109.5 . . ?
H22M C227 H22N 109.5 . . ?
H22M C227 H22O 109.5 . . ?
H22N C227 H22O 109.5 . . ?
C161 C1A H1AA 109.5 . . ?
C161 C1A H1AB 109.5 . . ?
C161 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C161 C93A H93D 109.5 . . ?
C161 C93A H93E 109.5 . . ?
C161 C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
C192 C95A H95D 109.5 . . ?
C192 C95A H95E 109.5 . . ?
C192 C95A H95F 109.5 . . ?
H95D C95A H95E 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C192 C81A H81D 109.5 . . ?
C192 C81A H81E 109.5 . . ?
C192 C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C192 C5A H5AA 109.5 . . ?
C192 C5A H5AB 109.5 . . ?
C192 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C170 C228 H22P 109.5 . . ?
C170 C228 H22Q 109.5 . . ?
C170 C228 H22R 109.5 . . ?
H22P C228 H22Q 109.5 . . ?
H22P C228 H22R 109.5 . . ?
H22Q C228 H22R 109.5 . . ?
C170 C45A H45D 109.5 . . ?
C170 C45A H45E 109.5 . . ?
C170 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C170 C1B H1BA 109.5 . . ?
C170 C1B H1BB 109.5 . . ?
C170 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C190 C47A H47D 109.5 . . ?
C190 C47A H47E 109.5 . . ?
C190 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C190 C229 H22S 109.4 . . ?
C190 C229 H22T 109.5 . . ?
C190 C229 H22U 109.5 . . ?
H22S C229 H22T 109.5 . . ?
H22S C229 H22U 109.5 . . ?
H22T C229 H22U 109.5 . . ?
C190 C21A H21M 109.5 . . ?
C190 C21A H21N 109.5 . . ?
C190 C21A H21O 109.5 . . ?
H21M C21A H21N 109.5 . . ?
H21M C21A H21O 109.5 . . ?
H21N C21A H21O 109.5 . . ?

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
Sm1 Ti1 O12 Ti7 152.7(13) . . . . ?
Sm1 Ti4 O8 Ti1 -146.6(12) . . . . ?
Sm1 Ti4 O30 Sm2 169.8(2) . . . . ?
Sm1 Ti4 O30 Ti6 20.6(10) . . . . ?
Sm1 Ti7 O10 Ti2 135.8(11) . . . . ?
Sm1 Ti7 O29 C63 106(3) . . . . ?
Sm1 Ti2 O10 Ti7 -135.4(11) . . . . ?
Sm1 Ti2 O16 C188 -179.6(15) . . . . ?
Sm1 Ti2 O19 C69 -151(2) . . . . ?
Sm1 O16 C188 C117 -92.7(19) . . . . ?
Sm1 O34 C148 O14 -27(3) . . . . ?
Sm1 O34 C148 C108 150.2(11) . . . . ?
Sm1 O36 C1 O4 -15(3) . . . . ?
Sm1 O36 C1 C22 171.4(9) . . . . ?
Sm1 O7 C80 O38 -7(3) . . . . ?
Sm1 O7 C80 C97 174.4(10) . . . . ?
Sm1 O33 C6 O27 -6(2) . . . . ?
Sm1 O33 C6 C208 178.0(13) . . . . ?
Sm2 Ti6 O20 Ti5 150.3(13) . . . . ?
Sm2 Ti5 O20 Ti6 -150.6(13) . . . . ?
Sm2 Ti5 O32 Ti3 135.5(13) . . . . ?
Sm2 Ti5 O35 C113 66(4) . . . . ?
Sm2 Ti3 O5 C127 105(2) . . . . ?
Sm2 O11 C78 O24 -9(3) . . . . ?
Sm2 O11 C78 C136 172.5(10) . . . . ?
Sm2 O23 C200 O41 5(3) . . . . ?
Sm2 O23 C200 C158 -177.5(10) . . . . ?
Sm2 O25 C105 O40 -3(4) . . . . ?
Sm2 O25 C105 C84 178.0(12) . . . . ?
Sm2 O13 C134 O17 -26(3) . . . . ?
Sm2 O13 C134 C52 160.1(11) . . . . ?
Sm2 O37 C87 C91 73(4) . . . . ?
Ti1 Ti6 O20 Sm2 98.5(5) . . . . ?
Ti1 Ti6 O20 Ti5 -111.2(9) . . . . ?
Ti1 O1 C132 C152 108.1(13) . . . . ?
Ti1 O6 C76 C196 -86.1(17) . . . . ?
Ti1 O38 C80 O7 11(3) . . . . ?
Ti1 O38 C80 C97 -171.1(10) . . . . ?
Ti1 O42 C198 O26 -12(4) . . . . ?
Ti1 O42 C198 C120 175.8(9) . . . . ?
Ti4 O4 C1 O36 0(3) . . . . ?
Ti4 O4 C1 C22 173.6(10) . . . . ?
Ti4 O40 C105 O25 -8(4) . . . . ?
Ti4 O40 C105 C84 170.7(11) . . . . ?
Ti4 O27 C6 O33 85(3) . . . . ?
Ti4 O27 C6 C208 -99(2) . . . . ?
Ti4 O41 C200 O23 47(4) . . . . ?
Ti4 O41 C200 C158 -131(2) . . . . ?
Ti6 Ti1 O12 Sm1 94.6(5) . . . . ?
Ti6 Ti1 O12 Ti7 -112.6(9) . . . . ?
Ti6 O1 C132 C152 -91.8(15) . . . . ?
Ti6 O6 C76 C196 108.5(14) . . . . ?
Ti6 O18 C50 O22 -2(3) . . . . ?
Ti6 O18 C50 C96 173.8(9) . . . . ?
Ti6 O24 C78 O11 11(3) . . . . ?
Ti6 O24 C78 C136 -170.3(10) . . . . ?
Ti7 O26 C198 O42 30(3) . . . . ?
Ti7 O26 C198 C120 -158.3(10) . . . . ?
Ti7 O28 C48 O3 2(4) . . . . ?
Ti7 O28 C48 C8 -170.3(10) . . . . ?
Ti7 O29 C63 C203 -53(4) . . . . ?
Ti7 O15 C34 O2 45(3) . . . . ?
Ti7 O15 C34 C176 -147.1(14) . . . . ?
Ti2 O14 C148 O34 6(3) . . . . ?
Ti2 O14 C148 C108 -171.1(8) . . . . ?
Ti2 O16 C188 C117 86.8(18) . . . . ?
Ti2 O3 C48 O28 29(4) . . . . ?
Ti2 O3 C48 C8 -159.1(12) . . . . ?
Ti2 O2 C34 O15 -21(4) . . . . ?
Ti2 O2 C34 C176 171.8(12) . . . . ?
Ti2 O19 C69 C115 -97(3) . . . . ?
Ti5 O22 C50 O18 25(3) . . . . ?
Ti5 O22 C50 C96 -151.2(12) . . . . ?
Ti5 O21 C4 C36 -135.5(15) . . . . ?
Ti5 O21 C4 O39 45(3) . . . . ?
Ti5 O31 C20 O9 4(4) . . . . ?
Ti5 O31 C20 C64 -174.1(11) . . . . ?
Ti5 O35 C113 C207 -8(5) . . . . ?
Ti3 O17 C134 O13 4(3) . . . . ?
Ti3 O17 C134 C52 178.2(12) . . . . ?
Ti3 O9 C20 O31 32(3) . . . . ?
Ti3 O9 C20 C64 -149.9(13) . . . . ?
Ti3 O37 C87 C91 -134(2) . . . . ?
Ti3 O5 C127 C205 129(3) . . . . ?
O1 Ti1 O12 Sm1 110.9(4) . . . . ?
O1 Ti1 O12 Ti7 -96.3(10) . . . . ?
O4 Ti4 O8 Sm1 58.1(6) . . . . ?
O4 Ti4 O8 Ti1 -88.6(9) . . . . ?
O4 Ti4 O30 Sm2 -115.2(6) . . . . ?
O4 Ti4 O30 Ti6 95.5(8) . . . . ?
O4 C1 C22 C24 11(2) . . . . ?
O4 C1 C22 C32 -170.4(13) . . . . ?
O6 Ti6 O20 Sm2 111.0(4) . . . . ?
O6 Ti6 O20 Ti5 -98.7(11) . . . . ?
O8 Ti1 O12 Sm1 17.4(4) . . . . ?
O8 Ti1 O12 Ti7 170.2(10) . . . . ?
O8 Ti4 O30 Sm2 148.4(6) . . . . ?
O8 Ti4 O30 Ti6 -0.9(9) . . . . ?
O10 Ti7 O29 C63 64(3) . . . . ?
O10 Ti2 O16 Sm1 -9.5(5) . . . . ?
O10 Ti2 O16 C188 170.9(13) . . . . ?
O12 Ti7 O10 Sm1 0.4(5) . . . . ?
O12 Ti7 O10 Ti2 136.2(8) . . . . ?
O12 Ti7 O29 C63 150(3) . . . . ?
O14 Ti2 O10 Sm1 -84.9(5) . . . . ?
O14 Ti2 O10 Ti7 139.6(9) . . . . ?
O14 Ti2 O16 Sm1 74.9(5) . . . . ?
O14 Ti2 O16 C188 -104.7(13) . . . . ?
O14 Ti2 O19 C69 -73(2) . . . . ?
O16 Ti2 O10 Sm1 10.5(5) . . . . ?
O16 Ti2 O10 Ti7 -124.9(9) . . . . ?
O16 Ti2 O19 C69 -168(2) . . . . ?
O18 Ti6 O20 Sm2 -157.9(4) . . . . ?
O18 Ti6 O20 Ti5 -7.6(11) . . . . ?
O18 C50 C96 C98 4(2) . . . . ?
O18 C50 C96 C106 -177.2(12) . . . . ?
O20 Ti5 O32 Sm2 1.8(5) . . . . ?
O20 Ti5 O32 Ti3 137.3(10) . . . . ?
O20 Ti5 O35 C113 110(4) . . . . ?
O22 Ti5 O20 Sm2 168.4(5) . . . . ?
O22 Ti5 O20 Ti6 17.8(11) . . . . ?
O22 Ti5 O32 Sm2 -52(2) . . . . ?
O22 Ti5 O32 Ti3 83(3) . . . . ?
O22 Ti5 O35 C113 -162(4) . . . . ?
O22 C50 C96 C98 180.0(15) . . . . ?
O22 C50 C96 C106 -1(2) . . . . ?
O24 Ti6 O20 Sm2 -73.6(5) . . . . ?
O24 Ti6 O20 Ti5 76.6(11) . . . . ?
O24 C78 C136 C138 159.3(13) . . . . ?
O24 C78 C136 C146 -20(2) . . . . ?
O26 Ti7 O10 Sm1 -50.2(19) . . . . ?
O26 Ti7 O10 Ti2 86(2) . . . . ?
O26 Ti7 O29 C63 -124(3) . . . . ?
O28 Ti7 O10 Sm1 -171.4(5) . . . . ?
O28 Ti7 O10 Ti2 -35.6(9) . . . . ?
O28 Ti7 O29 C63 -29(3) . . . . ?
O30 Ti4 O8 Sm1 152.1(5) . . . . ?
O30 Ti4 O8 Ti1 5.4(9) . . . . ?
O30 Ti6 O20 Sm2 16.9(4) . . . . ?
O30 Ti6 O20 Ti5 167.2(11) . . . . ?
O32 Ti5 O20 Sm2 -1.7(5) . . . . ?
O32 Ti5 O20 Ti6 -152.3(11) . . . . ?
O32 Ti5 O35 C113 23(4) . . . . ?
O36 C1 C22 C24 -175.5(12) . . . . ?
O36 C1 C22 C32 4(2) . . . . ?
O38 Ti1 O12 Sm1 -72.7(5) . . . . ?
O38 Ti1 O12 Ti7 80.1(11) . . . . ?
O38 C80 C97 C195 161.9(13) . . . . ?
O38 C80 C97 C199 -15(2) . . . . ?
O40 Ti4 O8 Sm1 -111.4(6) . . . . ?
O40 Ti4 O8 Ti1 101.9(9) . . . . ?
O40 Ti4 O30 Sm2 54.8(6) . . . . ?
O40 Ti4 O30 Ti6 -94.5(8) . . . . ?
O42 Ti1 O12 Sm1 -158.8(4) . . . . ?
O42 Ti1 O12 Ti7 -6.1(11) . . . . ?
O21 Ti5 O20 Sm2 88.2(5) . . . . ?
O21 Ti5 O20 Ti6 -62.3(11) . . . . ?
O21 Ti5 O32 Sm2 -89.6(6) . . . . ?
O21 Ti5 O32 Ti3 45.9(10) . . . . ?
O21 Ti5 O35 C113 -116(4) . . . . ?
O21 C4 C36 C38 -26(3) . . . . ?
O21 C4 C36 C46 147.0(17) . . . . ?
O21 C4 O39 Ti3 -19(4) . . . . ?
O11 C78 C136 C138 -22(2) . . . . ?
O11 C78 C136 C146 158.9(14) . . . . ?
O3 Ti2 O10 Sm1 -175.1(6) . . . . ?
O3 Ti2 O10 Ti7 49.5(9) . . . . ?
O3 Ti2 O16 Sm1 -42(3) . . . . ?
O3 Ti2 O16 C188 138(3) . . . . ?
O3 Ti2 O19 C69 17(2) . . . . ?
O27 Ti4 O8 Sm1 -26.4(5) . . . . ?
O27 Ti4 O8 Ti1 -173.1(9) . . . . ?
O27 C6 C208 C210 12(2) . . . . ?
O27 C6 C208 C218 -173.2(14) . . . . ?
O7 C80 C97 C195 -20(2) . . . . ?
O7 C80 C97 C199 163.9(16) . . . . ?
O29 Ti7 O10 Sm1 98.0(6) . . . . ?
O29 Ti7 O10 Ti2 -126.2(9) . . . . ?
O15 Ti7 O10 Sm1 -89.7(5) . . . . ?
O15 Ti7 O10 Ti2 46.0(9) . . . . ?
O15 Ti7 O29 C63 -81(4) . . . . ?
O15 C34 C176 C178 165.6(16) . . . . ?
O15 C34 C176 C186 -9(3) . . . . ?
O31 Ti5 O32 Sm2 -172.1(6) . . . . ?
O31 Ti5 O32 Ti3 -36.5(10) . . . . ?
O31 Ti5 O35 C113 -67(4) . . . . ?
O31 C20 C64 C66 0(2) . . . . ?
O31 C20 C64 C74 -174.3(14) . . . . ?
C1 C22 C24 C26 179.0(12) . . . . ?
C1 C22 C32 C30 -178.9(13) . . . . ?
O2 Ti2 O10 Sm1 101.7(6) . . . . ?
O2 Ti2 O10 Ti7 -33.7(9) . . . . ?
O2 Ti2 O16 Sm1 -102.1(5) . . . . ?
O2 Ti2 O16 C188 78.3(13) . . . . ?
O2 Ti2 O19 C69 100(3) . . . . ?
O2 C34 C176 C178 -26(3) . . . . ?
O2 C34 C176 C186 160.1(17) . . . . ?
O33 C6 C208 C210 -171.8(15) . . . . ?
O33 C6 C208 C218 3(2) . . . . ?
O17 Ti3 O5 C127 -172(3) . . . . ?
C4 C36 C38 C40 172.5(15) . . . . ?
C4 C36 C46 C44 -172.9(14) . . . . ?
O35 Ti5 O20 Sm2 -102.0(5) . . . . ?
O35 Ti5 O20 Ti6 107.5(11) . . . . ?
O35 Ti5 O32 Sm2 99.7(6) . . . . ?
O35 Ti5 O32 Ti3 -124.8(10) . . . . ?
C6 C208 C210 C212 174.3(15) . . . . ?
C6 C208 C218 C216 -174.4(15) . . . . ?
O9 Ti3 O5 C127 -83(3) . . . . ?
O9 C20 C64 C66 -177.8(14) . . . . ?
O9 C20 C64 C74 8(2) . . . . ?
O37 Ti3 O5 C127 95(3) . . . . ?
O19 Ti2 O16 Sm1 166.4(5) . . . . ?
O19 Ti2 O16 C188 -13.2(14) . . . . ?
C8 C10 C12 C14 0.0 . . . . ?
C8 C10 C12 C77 -171.0(17) . . . . ?
C10 C8 C18 C16 0.0 . . . . ?
C10 C8 C48 O28 -170.8(14) . . . . ?
C10 C8 C48 O3 16(3) . . . . ?
C10 C12 C14 C16 0.0 . . . . ?
C10 C12 C77 C141 -50.1(17) . . . . ?
C10 C12 C77 C79 -168.8(11) . . . . ?
C10 C12 C77 C101 68.1(17) . . . . ?
C12 C14 C16 C18 0.0 . . . . ?
C12 C14 C16 C187 174.5(17) . . . . ?
C14 C12 C77 C141 138.9(13) . . . . ?
C14 C12 C77 C79 20.2(18) . . . . ?
C14 C12 C77 C101 -102.9(16) . . . . ?
C14 C16 C18 C8 0.0 . . . . ?
C14 C16 C187 C33 -41(3) . . . . ?
C14 C16 C187 C151 72(2) . . . . ?
C14 C16 C187 C13 -171.8(19) . . . . ?
C18 C8 C10 C12 0.0 . . . . ?
C18 C8 C48 O28 5(2) . . . . ?
C18 C8 C48 O3 -167.8(17) . . . . ?
C18 C16 C187 C33 133(2) . . . . ?
C18 C16 C187 C151 -114(2) . . . . ?
C18 C16 C187 C13 3(3) . . . . ?
C20 C64 C66 C68 -174.5(14) . . . . ?
C20 C64 C74 C72 174.5(14) . . . . ?
C22 C24 C26 C28 0.0 . . . . ?
C22 C24 C26 C192 -179.0(16) . . . . ?
C24 C22 C32 C30 0.0 . . . . ?
C24 C26 C28 C30 0.0 . . . . ?
C24 C26 C192 C5 -65(2) . . . . ?
C24 C26 C192 C81 173.4(17) . . . . ?
C24 C26 C192 C95 52(2) . . . . ?
C24 C26 C192 C95A 122(3) . . . . ?
C24 C26 C192 C81A -109(3) . . . . ?
C24 C26 C192 C5A -18(3) . . . . ?
C26 C28 C30 C32 0.0 . . . . ?
C26 C28 C30 C215 174.6(18) . . . . ?
C28 C26 C192 C5 115.6(17) . . . . ?
C28 C26 C192 C81 -6(2) . . . . ?
C28 C26 C192 C95 -126.5(17) . . . . ?
C28 C26 C192 C95A -57(3) . . . . ?
C28 C26 C192 C81A 72(3) . . . . ?
C28 C26 C192 C5A 163(3) . . . . ?
C28 C30 C32 C22 0.0 . . . . ?
C28 C30 C215 C224 148.4(12) . . . . ?
C28 C30 C215 C137 26.3(19) . . . . ?
C28 C30 C215 C223 -93.5(15) . . . . ?
C32 C22 C24 C26 0.0 . . . . ?
C32 C30 C215 C224 -37(2) . . . . ?
C32 C30 C215 C137 -159.1(13) . . . . ?
C32 C30 C215 C223 81.1(17) . . . . ?
C34 C176 C178 C180 -174.3(17) . . . . ?
C34 C176 C186 C184 174.1(18) . . . . ?
C36 C4 O39 Ti3 162.1(13) . . . . ?
C36 C38 C40 C42 0.0 . . . . ?
C36 C38 C40 C226 173.7(17) . . . . ?
C38 C36 C46 C44 0.0 . . . . ?
C38 C40 C42 C44 0.0 . . . . ?
C38 C40 C226 C173 -93(2) . . . . ?
C38 C40 C226 C181 22(3) . . . . ?
C38 C40 C226 C225 154.1(19) . . . . ?
C40 C42 C44 C46 0.0 . . . . ?
C40 C42 C44 C222 179.9(14) . . . . ?
C42 C40 C226 C173 80(2) . . . . ?
C42 C40 C226 C181 -164.4(19) . . . . ?
C42 C40 C226 C225 -32(3) . . . . ?
C42 C44 C46 C36 0.0 . . . . ?
C42 C44 C222 C61 -68(2) . . . . ?
C42 C44 C222 C157 48(2) . . . . ?
C42 C44 C222 C107 176.4(17) . . . . ?
C46 C36 C38 C40 0.0 . . . . ?
C46 C44 C222 C61 111.7(17) . . . . ?
C46 C44 C222 C157 -131.6(17) . . . . ?
C46 C44 C222 C107 -4(2) . . . . ?
C48 C8 C10 C12 176.1(15) . . . . ?
C48 C8 C18 C16 -175.9(16) . . . . ?
O39 Ti3 O5 C127 1(3) . . . . ?
O39 C4 C36 C38 153.7(16) . . . . ?
O39 C4 C36 C46 -34(2) . . . . ?
C50 C96 C98 C100 179.2(15) . . . . ?
C50 C96 C106 C104 -179.2(14) . . . . ?
C52 C54 C56 C58 0.0 . . . . ?
C52 C54 C56 C201 -177.5(17) . . . . ?
C54 C52 C62 C60 0.0 . . . . ?
C54 C52 C134 O13 -149.2(16) . . . . ?
C54 C52 C134 O17 37(2) . . . . ?
C54 C56 C58 C60 0.0 . . . . ?
C54 C56 C201 C39 -77(3) . . . . ?
C54 C56 C201 C51 53(3) . . . . ?
C54 C56 C201 C221 165.3(16) . . . . ?
C56 C58 C60 C62 0.0 . . . . ?
C56 C58 C60 C177 165.5(16) . . . . ?
C58 C56 C201 C39 105(3) . . . . ?
C58 C56 C201 C51 -124(2) . . . . ?
C58 C56 C201 C221 -12(3) . . . . ?
C58 C60 C62 C52 0.0 . . . . ?
C58 C60 C177 C193 -168.3(14) . . . . ?
C58 C60 C177 C27 76.1(14) . . . . ?
C58 C60 C177 C133 -40.2(19) . . . . ?
C62 C52 C54 C56 0.0 . . . . ?
C62 C52 C134 O13 31(2) . . . . ?
C62 C52 C134 O17 -143.6(16) . . . . ?
C62 C60 C177 C193 -3(2) . . . . ?
C62 C60 C177 C27 -118.6(14) . . . . ?
C62 C60 C177 C133 125.1(15) . . . . ?
C64 C66 C68 C70 0.0 . . . . ?
C64 C66 C68 C190 -174.7(16) . . . . ?
C66 C64 C74 C72 0.0 . . . . ?
C66 C68 C70 C72 0.0 . . . . ?
C66 C68 C190 C21 129(2) . . . . ?
C66 C68 C190 C47 -108(3) . . . . ?
C66 C68 C190 C189 13(4) . . . . ?
C66 C68 C190 C47A -62(3) . . . . ?
C66 C68 C190 C229 41(4) . . . . ?
C66 C68 C190 C21A -161(3) . . . . ?
C68 C70 C72 C74 0.0 . . . . ?
C68 C70 C72 C150 177.1(17) . . . . ?
C70 C68 C190 C21 -46(3) . . . . ?
C70 C68 C190 C47 78(3) . . . . ?
C70 C68 C190 C189 -162(3) . . . . ?
C70 C68 C190 C47A 124(2) . . . . ?
C70 C68 C190 C229 -134(3) . . . . ?
C70 C68 C190 C21A 24(3) . . . . ?
C70 C72 C74 C64 0.0 . . . . ?
C70 C72 C150 C57 -137.8(19) . . . . ?
C70 C72 C150 C167 -17(3) . . . . ?
C70 C72 C150 C23 101.8(19) . . . . ?
C74 C64 C66 C68 0.0 . . . . ?
C74 C72 C150 C57 39(3) . . . . ?
C74 C72 C150 C167 160.6(19) . . . . ?
C74 C72 C150 C23 -81(2) . . . . ?
C78 C136 C138 C140 -179.1(13) . . . . ?
C78 C136 C146 C144 179.1(13) . . . . ?
O41 Ti4 O30 Sm2 -30.9(6) . . . . ?
O41 Ti4 O30 Ti6 179.9(9) . . . . ?
C80 C97 C195 C49 -176.4(15) . . . . ?
C80 C97 C199 C99 176.4(15) . . . . ?
C82 C100 C102 C104 -176.8(14) . . . . ?
C84 C86 C88 C90 0.0 . . . . ?
C84 C86 C88 C59 176.7(18) . . . . ?
C86 C84 C94 C92 0.0 . . . . ?
C86 C84 C105 O40 -2(2) . . . . ?
C86 C84 C105 O25 176.9(17) . . . . ?
C86 C88 C90 C92 0.0 . . . . ?
C86 C88 C59 C43 133(2) . . . . ?
C86 C88 C59 C175 -108(2) . . . . ?
C86 C88 C59 C55 12(3) . . . . ?
C88 C90 C92 C94 0.0 . . . . ?
C88 C90 C92 C211 -168.9(19) . . . . ?
C90 C88 C59 C43 -50(3) . . . . ?
C90 C88 C59 C175 69(3) . . . . ?
C90 C88 C59 C55 -172(2) . . . . ?
C90 C92 C94 C84 0.0 . . . . ?
C90 C92 C211 C85 119.5(15) . . . . ?
C90 C92 C211 C209 -123.3(15) . . . . ?
C90 C92 C211 C219 -5(2) . . . . ?
C94 C84 C86 C88 0.0 . . . . ?
C94 C84 C105 O40 176.9(15) . . . . ?
C94 C84 C105 O25 -4(3) . . . . ?
C94 C92 C211 C85 -49(2) . . . . ?
C94 C92 C211 C209 68.3(19) . . . . ?
C94 C92 C211 C219 -173.1(14) . . . . ?
C96 C98 C100 C82 176.8(15) . . . . ?
C96 C98 C100 C102 0.0 . . . . ?
C98 C96 C106 C104 0.0 . . . . ?
C98 C100 C102 C104 0.0 . . . . ?
C100 C102 C104 C106 0.0 . . . . ?
C100 C102 C104 C220 174.9(16) . . . . ?
C102 C104 C106 C96 0.0 . . . . ?
C102 C104 C220 C15 119.8(13) . . . . ?
C102 C104 C220 C147 1.5(18) . . . . ?
C102 C104 C220 C3 -122.7(13) . . . . ?
C106 C96 C98 C100 0.0 . . . . ?
C106 C104 C220 C15 -65.3(16) . . . . ?
C106 C104 C220 C147 176.4(12) . . . . ?
C106 C104 C220 C3 52.1(19) . . . . ?
C108 C110 C112 C114 0.0 . . . . ?
C108 C110 C112 C194 -176.7(18) . . . . ?
C110 C108 C118 C116 0.0 . . . . ?
C110 C108 C148 O14 -168.6(10) . . . . ?
C110 C108 C148 O34 14(2) . . . . ?
C110 C112 C114 C116 0.0 . . . . ?
C110 C112 C194 C67 61(2) . . . . ?
C110 C112 C194 C75 -63(2) . . . . ?
C110 C112 C194 C103 180(2) . . . . ?
C112 C114 C116 C118 0.0 . . . . ?
C112 C114 C116 C172 177.2(16) . . . . ?
C114 C112 C194 C67 -116(2) . . . . ?
C114 C112 C194 C75 120.3(19) . . . . ?
C114 C112 C194 C103 3(3) . . . . ?
C114 C116 C118 C108 0.0 . . . . ?
C114 C116 C172 C29 132.1(19) . . . . ?
C114 C116 C172 C65 -5(3) . . . . ?
C114 C116 C172 C163 -117.7(18) . . . . ?
C118 C108 C110 C112 0.0 . . . . ?
C118 C108 C148 O14 13.8(18) . . . . ?
C118 C108 C148 O34 -163.6(13) . . . . ?
C118 C116 C172 C29 -51(3) . . . . ?
C118 C116 C172 C65 172.4(18) . . . . ?
C118 C116 C172 C163 59(2) . . . . ?
C120 C122 C124 C126 0.0 . . . . ?
C120 C122 C124 C11 178(2) . . . . ?
C122 C120 C130 C128 0.0 . . . . ?
C122 C120 C198 O26 4(2) . . . . ?
C122 C120 C198 O42 177.4(14) . . . . ?
C122 C124 C126 C128 0.0 . . . . ?
C122 C124 C11 C123 -58(3) . . . . ?
C122 C124 C11 C83 59(3) . . . . ?
C122 C124 C11 C109 170(2) . . . . ?
C124 C126 C128 C130 0.0 . . . . ?
C124 C126 C128 C154 179.8(16) . . . . ?
C126 C124 C11 C123 121(2) . . . . ?
C126 C124 C11 C83 -122(2) . . . . ?
C126 C124 C11 C109 -12(4) . . . . ?
C126 C128 C130 C120 0.0 . . . . ?
C126 C128 C154 C31 -174.5(17) . . . . ?
C126 C128 C154 C139 -60(2) . . . . ?
C126 C128 C154 C89 59(2) . . . . ?
C130 C120 C122 C124 0.0 . . . . ?
C130 C120 C198 O26 -178.3(14) . . . . ?
C130 C120 C198 O42 -5(2) . . . . ?
C130 C128 C154 C31 5(3) . . . . ?
C130 C128 C154 C139 120.1(18) . . . . ?
C130 C128 C154 C89 -121(2) . . . . ?
C134 C52 C54 C56 179.9(15) . . . . ?
C134 C52 C62 C60 -179.9(15) . . . . ?
C136 C138 C140 C142 0.0 . . . . ?
C136 C138 C140 C170 -179.7(14) . . . . ?
C138 C136 C146 C144 0.0 . . . . ?
C138 C140 C142 C144 0.0 . . . . ?
C138 C140 C170 C155 -51.8(19) . . . . ?
C138 C140 C170 C171 -175.2(15) . . . . ?
C138 C140 C170 C45 66.1(19) . . . . ?
C138 C140 C170 C228 -99(3) . . . . ?
C138 C140 C170 C45A 5(4) . . . . ?
C138 C140 C170 C1B 134(3) . . . . ?
C140 C142 C144 C146 0.0 . . . . ?
C140 C142 C144 C174 -179.1(15) . . . . ?
C142 C140 C170 C155 128.5(17) . . . . ?
C142 C140 C170 C171 5(2) . . . . ?
C142 C140 C170 C45 -113.6(17) . . . . ?
C142 C140 C170 C228 81(3) . . . . ?
C142 C140 C170 C45A -175(3) . . . . ?
C142 C140 C170 C1B -46(3) . . . . ?
C142 C144 C146 C136 0.0 . . . . ?
C142 C144 C174 C2 -128.7(15) . . . . ?
C142 C144 C174 C73 -7(2) . . . . ?
C142 C144 C174 C37 117.6(16) . . . . ?
C146 C136 C138 C140 0.0 . . . . ?
C146 C144 C174 C2 52(2) . . . . ?
C146 C144 C174 C73 174.1(16) . . . . ?
C146 C144 C174 C37 -61(2) . . . . ?
C148 C108 C110 C112 -177.7(13) . . . . ?
C148 C108 C118 C116 177.6(14) . . . . ?
C150 C72 C74 C64 -177.2(16) . . . . ?
C154 C128 C130 C120 -179.8(16) . . . . ?
C156 C206 C216 C214 36.7(17) . . . . ?
C156 C206 C216 C218 -146.7(13) . . . . ?
C158 C160 C162 C164 0.0 . . . . ?
C158 C160 C162 C202 179.2(19) . . . . ?
C160 C158 C168 C166 0.0 . . . . ?
C160 C158 C200 O23 13(2) . . . . ?
C160 C158 C200 O41 -169.1(13) . . . . ?
C160 C162 C164 C166 0.0 . . . . ?
C160 C162 C202 C9 -36(3) . . . . ?
C160 C162 C202 C179 73(2) . . . . ?
C160 C162 C202 C191 -174(2) . . . . ?
C162 C164 C166 C168 0.0 . . . . ?
C162 C164 C166 C153 172.1(17) . . . . ?
C164 C162 C202 C9 143(2) . . . . ?
C164 C162 C202 C179 -107(2) . . . . ?
C164 C162 C202 C191 5(3) . . . . ?
C164 C166 C168 C158 0.0 . . . . ?
C164 C166 C153 C125 32(2) . . . . ?
C164 C166 C153 C135 152.9(13) . . . . ?
C164 C166 C153 C7 -91.8(16) . . . . ?
C168 C158 C160 C162 0.0 . . . . ?
C168 C158 C200 O23 -168.8(16) . . . . ?
C168 C158 C200 O41 9(2) . . . . ?
C168 C166 C153 C125 -156.4(15) . . . . ?
C168 C166 C153 C135 -35(2) . . . . ?
C168 C166 C153 C7 80.0(19) . . . . ?
C170 C140 C142 C144 179.7(14) . . . . ?
C172 C116 C118 C108 -177.0(16) . . . . ?
C174 C144 C146 C136 179.1(15) . . . . ?
C176 C178 C180 C182 0.0 . . . . ?
C176 C178 C180 C185 177(2) . . . . ?
C178 C176 C186 C184 0.0 . . . . ?
C178 C180 C182 C184 0.0 . . . . ?
C178 C180 C185 C17 158(2) . . . . ?
C178 C180 C185 C41 43(3) . . . . ?
C178 C180 C185 C213 -68(3) . . . . ?
C180 C182 C184 C186 0.0 . . . . ?
C180 C182 C184 C169 -174(2) . . . . ?
C182 C180 C185 C17 -25(4) . . . . ?
C182 C180 C185 C41 -140(2) . . . . ?
C182 C180 C185 C213 109(3) . . . . ?
C182 C184 C186 C176 0.0 . . . . ?
C182 C184 C169 C204 171(2) . . . . ?
C182 C184 C169 C71 52(2) . . . . ?
C182 C184 C169 C25 -58(3) . . . . ?
C186 C176 C178 C180 0.0 . . . . ?
C186 C184 C169 C204 -3(3) . . . . ?
C186 C184 C169 C71 -122(2) . . . . ?
C186 C184 C169 C25 128.0(19) . . . . ?
C190 C68 C70 C72 174.9(15) . . . . ?
C192 C26 C28 C30 179.1(14) . . . . ?
C194 C112 C114 C116 176.6(19) . . . . ?
C198 C120 C122 C124 177.2(14) . . . . ?
C198 C120 C130 C128 -177.2(14) . . . . ?
C200 C158 C160 C162 178.5(13) . . . . ?
C200 C158 C168 C166 -178.3(15) . . . . ?
C202 C162 C164 C166 -179.3(18) . . . . ?
C206 C216 C218 C208 -176.6(16) . . . . ?
C208 C210 C212 C214 0.0 . . . . ?
C208 C210 C212 C119 178.2(19) . . . . ?
C210 C208 C218 C216 0.0 . . . . ?
C210 C212 C214 C216 0.0 . . . . ?
C210 C212 C119 C129 171.5(17) . . . . ?
C210 C212 C119 C165 -77(2) . . . . ?
C210 C212 C119 C53 47(3) . . . . ?
C212 C214 C216 C206 176.6(17) . . . . ?
C212 C214 C216 C218 0.0 . . . . ?
C214 C212 C119 C129 -10(3) . . . . ?
C214 C212 C119 C165 101(2) . . . . ?
C214 C212 C119 C53 -135(2) . . . . ?
C214 C216 C218 C208 0.0 . . . . ?
C218 C208 C210 C212 0.0 . . . . ?
C220 C104 C106 C96 -174.8(16) . . . . ?
C222 C44 C46 C36 -179.9(14) . . . . ?
C226 C40 C42 C44 -173.6(17) . . . . ?
C59 C88 C90 C92 -176(2) . . . . ?
C119 C212 C214 C216 -178(2) . . . . ?
C121 C145 C99 C197 113.0(14) . . . . ?
C121 C145 C99 C199 -62.5(17) . . . . ?
C131 C82 C100 C98 -110.6(19) . . . . ?
C131 C82 C100 C102 66(2) . . . . ?
C35 C82 C100 C98 20(2) . . . . ?
C35 C82 C100 C102 -163.3(16) . . . . ?
C145 C99 C199 C97 175.6(17) . . . . ?
C149 C145 C99 C197 -6.2(19) . . . . ?
C149 C145 C99 C199 178.3(12) . . . . ?
C19 C145 C99 C197 -127.6(14) . . . . ?
C19 C145 C99 C199 56.9(18) . . . . ?
C153 C166 C168 C158 -171.6(19) . . . . ?
C77 C12 C14 C16 171.0(17) . . . . ?
C159 C161 C49 C195 -57(2) . . . . ?
C159 C161 C49 C197 127(2) . . . . ?
C161 C49 C197 C99 176.4(17) . . . . ?
C169 C184 C186 C176 174(2) . . . . ?
C11 C124 C126 C128 -178.5(19) . . . . ?
C177 C60 C62 C52 -164.9(16) . . . . ?
C183 C206 C216 C214 -79.2(16) . . . . ?
C183 C206 C216 C218 97.4(15) . . . . ?
C185 C180 C182 C184 -177(2) . . . . ?
C93 C161 C49 C195 57(2) . . . . ?
C93 C161 C49 C197 -120(2) . . . . ?
C187 C16 C18 C8 -174.3(17) . . . . ?
C97 C195 C49 C161 -176.3(18) . . . . ?
C97 C195 C49 C197 0.0 . . . . ?
C195 C97 C199 C99 0.0 . . . . ?
C195 C49 C197 C99 0.0 . . . . ?
C49 C197 C99 C145 -175.4(18) . . . . ?
C49 C197 C99 C199 0.0 . . . . ?
C197 C99 C199 C97 0.0 . . . . ?
C199 C97 C195 C49 0.0 . . . . ?
C201 C56 C58 C60 177(2) . . . . ?
C105 C84 C86 C88 178.9(16) . . . . ?
C105 C84 C94 C92 -178.9(16) . . . . ?
C211 C92 C94 C84 168(2) . . . . ?
C215 C30 C32 C22 -174.6(18) . . . . ?
C217 C82 C100 C98 120.3(19) . . . . ?
C217 C82 C100 C102 -63(2) . . . . ?
C111 C206 C216 C214 158.7(13) . . . . ?
C111 C206 C216 C218 -25(2) . . . . ?
C143 C161 C49 C195 -178(2) . . . . ?
C143 C161 C49 C197 6(2) . . . . ?
C227 C161 C49 C195 -124(3) . . . . ?
C227 C161 C49 C197 59(3) . . . . ?
C1A C161 C49 C195 -14(4) . . . . ?
C1A C161 C49 C197 170(3) . . . . ?
C93A C161 C49 C195 122(2) . . . . ?
C93A C161 C49 C197 -54(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.092 0.385 0.081 78 4 ' '
2 -0.045 0.715 0.155 38 1 ' '
3 -0.111 0.051 0.134 92 3 ' '
4 -0.083 0.072 0.385 111 3 ' '
5 0.000 0.500 0.500 353 4 ' '
6 0.083 0.928 0.615 111 3 ' '
7 0.111 -0.051 0.866 91 3 ' '
8 0.045 0.285 0.845 37 1 ' '
9 -0.092 0.615 0.919 79 4 ' '
10 0.051 0.711 0.785 28 1 ' '
11 0.048 0.128 0.204 12 -1 ' '
12 0.169 0.386 0.806 18 0 ' '
13 0.227 0.375 0.621 17 -1 ' '
14 0.380 -0.006 0.328 134 4 ' '
15 0.500 0.500 0.500 234 5 ' '
16 0.327 0.139 0.964 33 0 ' '
17 0.321 0.250 0.015 18 -1 ' '
18 0.356 0.133 0.799 57 0 ' '
19 0.500 0.500 1.000 282 13 ' '
20 0.416 0.874 0.089 20 0 ' '
21 0.432 0.698 0.268 14 0 ' '
22 0.620 0.006 0.672 133 4 ' '
23 0.568 0.302 0.732 13 0 ' '
24 0.583 0.126 0.911 20 0 ' '
25 0.644 0.868 0.200 58 0 ' '
26 0.673 0.860 0.036 33 0 ' '
27 0.680 0.751 0.984 18 -1 ' '
28 0.773 0.625 0.379 17 -1 ' '
29 0.831 0.614 0.194 18 0 ' '
30 0.948 0.289 0.215 28 0 ' '
31 0.952 0.873 0.796 12 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_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 2.818
_oxdiff_exptl_absorpt_empirical_full_min 0.510
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Eu2Ti7
_database_code_depnum_ccdc_archive 'CCDC 2392363'
loop_
_audit_author_name
_audit_author_address
'Xiang-Jian Kong'
;Xiamen University
China
;
_audit_update_record             
;
2024-10-19 deposited with the CCDC.	2024-11-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C226 H334 Eu2 O42 Ti7'
_chemical_formula_sum            'C226 H334 Eu2 O42 Ti7'
_chemical_formula_weight         4362.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Eu Ti C H O'
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'
Eu Eu -8.9294 11.1857 '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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.1910(13)
_cell_length_b                   20.5124(5)
_cell_length_c                   31.0940(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.338(4)
_cell_angle_gamma                90
_cell_volume                     24599.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16348
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      55.9990
_cell_measurement_theta_min      2.3470
_shelx_estimated_absorpt_T_max   0.589
_shelx_estimated_absorpt_T_min   0.383
_exptl_absorpt_coefficient_mu    5.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            58644
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        65.076
_diffrn_reflns_theta_max         65.076
_diffrn_reflns_theta_min         3.975
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00   9.00   0.50    6.00    --   34.42 -52.00-145.00   50
  2  ω   -106.00 -20.00   0.50    6.00    --  -36.29 -52.00-145.00  172
  3  ω    -57.00  41.00   0.50    6.00    --  -36.29  52.00  -0.00  196
  4  ω     89.00 171.00   0.50   26.00    --   91.81  52.00  -0.00  164
  5  ω     18.00  43.00   0.50   26.00    --   91.81 -52.00-145.00   50
  6  ω   -141.00-116.00   0.50   26.00    --  -93.69 -52.00-145.00   50
  7  ω    -47.00 -22.00   0.50   26.00    --  -93.69  52.00  -0.00   50
  8  ω     47.00 117.00   0.50    6.00    --   34.42 178.00-150.00  140
  9  ω      7.00  37.00   0.50   26.00    --   91.81 -30.00-120.00   60
 10  ω      7.00  37.00   0.50   26.00    --   91.81 -30.00 150.00   60
 11  ω     12.00  47.00   0.50   26.00    --   91.81 -45.00  60.00   70
 12  ω     15.00  53.00   0.50   26.00    --   91.81 -45.00  90.00   76
 13  ω      7.00  32.00   0.50   26.00    --   91.81 -30.00  90.00   50
 14  ω      9.00  37.00   0.50   26.00    --   91.81 -30.00  60.00   56
 15  ω     12.00  52.00   0.50   26.00    --   91.81 -45.00  30.00   80
 16  ω      7.00  36.00   0.50   26.00    --   91.81 -30.00-150.00   58
 17  ω     10.00  35.00   0.50   26.00    --   91.81 -30.00  30.00   50
 18  ω     13.00  51.00   0.50   26.00    --   91.81 -45.00-120.00   76
 19  ω     22.00  48.00   0.50   26.00    --   91.81 -45.00 120.00   52
 20  ω     14.00  42.00   0.50   26.00    --   91.81 -45.00 -90.00   56
 21  ω    -68.00 -39.00   0.50   26.00    --  -93.69  61.00 120.00   58
 22  ω    -67.00 -20.00   0.50   26.00    --  -93.69  61.00  30.00   94
 23  ω    -69.00 -44.00   0.50   26.00    --  -93.69  61.00-180.00   50
 24  ω   -100.00 -21.00   0.50   26.00    --  -93.69  77.00  30.00  158
 25  ω    -39.00 -14.00   0.50   26.00    --  -93.69  45.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0371952000
_diffrn_orient_matrix_UB_12      -0.0136425000
_diffrn_orient_matrix_UB_13      -0.0021515000
_diffrn_orient_matrix_UB_21      -0.0059098000
_diffrn_orient_matrix_UB_22      0.0453437000
_diffrn_orient_matrix_UB_23      -0.0409666000
_diffrn_orient_matrix_UB_31      0.0132764000
_diffrn_orient_matrix_UB_32      0.0583318000
_diffrn_orient_matrix_UB_33      0.0313147000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9847
_reflns_number_total             20235
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         20235
_refine_ls_number_restraints     1354
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.1261
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1570P)²+86.2856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3288
_refine_ls_wR_factor_ref         0.3688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C90-C110 = C90-C43 = C99-C90 = C47-C39 = C65-C39 = C59-C39 = C97-C77 = C77-
 C45 = C77-C101 = C80-C21 = C80-C31 = C80-C63 = C92-C57 = C92-C23 = C92-C67 =
 C85-C111 = C95-C85 = C85-C103 = C89-C108 = C89-C109 = C89-C3 = C73-C51 = C79-
 C73 = C93-C73 = C83-C11 = C83-C107 = C83-C17 = C75-C113 = C75-C19 = C75-C112 =
 C37-C100 = C71-C100 = C106-C100 = C72-C25 = C72-C49 = C91-C72 = C96-C5 = C96-
 C35 = C96-C41 = C27-C105 = C94-C27 = C33-C27
 1.54 with sigma of 0.01
 C98-C77 = C80-C13 = C39-C104 = C89-C29 = C84-C73 = C75-C53 = C83-C15 = C56-
 C100 = C96-C42 = C62-C27 = C90-C70 = C92-C32 = C85-C2 = C72-C34
 1.49 with sigma of 0.01
 O5-C114 = O5-C81
 1.48 with sigma of 0.01
 C37-C106
 2.52 with sigma of 0.01
 C103-C111
 2.52 with sigma of 0.01
 C95-C103
 2.52 with sigma of 0.01
 C109-C3
 2.52 with sigma of 0.01
 C108-C109
 2.52 with sigma of 0.01
 C47-C59
 2.52 with sigma of 0.01
 C59-C65
 2.52 with sigma of 0.01
 C51-C93
 2.52 with sigma of 0.01
 C79-C51
 2.52 with sigma of 0.01
 C3-C108
 2.52 with sigma of 0.01
 C110-C99
 2.52 with sigma of 0.01
 C106-C71
 2.52 with sigma of 0.01
 C71-C37
 2.52 with sigma of 0.01
 C99-C43
 2.52 with sigma of 0.01
 C5-C35
 2.52 with sigma of 0.01
 C93-C79
 2.52 with sigma of 0.01
 C35-C41
 2.52 with sigma of 0.01
 C41-C5
 2.52 with sigma of 0.01
 C97-C45
 2.52 with sigma of 0.01
 C45-C101
 2.52 with sigma of 0.01
 C17-C11
 2.52 with sigma of 0.01
 C11-C107
 2.52 with sigma of 0.01
 C101-C97
 2.52 with sigma of 0.01
 C107-C17
 2.52 with sigma of 0.01
 C111-C95
 2.52 with sigma of 0.01
 C43-C110
 2.52 with sigma of 0.01
 C65-C47
 2.52 with sigma of 0.01
 H65C-H65C_$1
 2.22 with sigma of 0.01
 H31A-H21B
 2.22 with sigma of 0.01
 C87-C81 \\sim C115-C114
 with sigma of 0.01
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Others
 Sof(C115)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=Sof(C114)=Sof(H11S)=Sof(H11T)=1-FVAR(1)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C78(H78A,H78B), C69(H69A,H69B), C81(H81A,H81B), C114(H11S,H11T)
5.b Me refined with riding coordinates:
 C94(H94A,H94B,H94C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C31(H31A,H31B,
 H31C), C63(H63A,H63B,H63C), C33(H33A,H33B,H33C), C67(H67A,H67B,H67C), C17(H17A,
 H17B,H17C), C35(H35A,H35B,H35C), C71(H71A,H71B,H71C), C37(H37A,H37B,H37C),
 C19(H19A,H19B,H19C), C5(H5A,H5B,H5C), C41(H41A,H41B,H41C), C11(H11A,H11B,H11C),
  C45(H45A,H45B,H45C), C91(H91A,H91B,H91C), C23(H23A,H23B,H23C), C93(H93A,H93B,
 H93C), C3(H3A,H3B,H3C), C97(H97A,H97B,H97C), C49(H49A,H49B,H49C), C99(H99A,
 H99B,H99C), C25(H25A,H25B,H25C), C101(H10A,H10B,H10C), C51(H51A,H51B,H51C),
 C103(H10D,H10E,H10F), C105(H10G,H10H,H10I), C108(H10J,H10K,H10L), C107(H10M,
 H10N,H10O), C113(H11G,H11H,H11I), C106(H10P,H10Q,H10R), C109(H10S,H10T,H10U),
 C112(H11M,H11N,H11O), C115(H11P,H11Q,H11R)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C52(H52), C28(H28), C20(H20), C54(H54), C38(H38), C18(H18), C82(H82),
 C50(H50), C74(H74), C58(H58), C46(H46), C64(H64), C102(H102), C86(H86),
 C48(H48), C68(H68), C7(H7), C61(H61), C66(H66), C55(H55)
5.d Fitted hexagon refined as free rotating group:
 C10(C8,C34,C52,C56,C28), C12(C20,C42,C54,C62,C38), C26(C18,C70,C82,C104,C50),
 C40(C74,C2,C58,C32,C46), C44(C64,C98,C102,C13,C86), C48(C30,C68,C29,C7,C84),
 C61(C60,C66,C15,C55,C53)
5.e Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C88(H88A,H88B,H88C), C65(H65A,H65B,H65C), C9(H9A,H9B,
 H9C), C21(H21A,H21B,H21C), C43(H43A,H43B,H43C), C87(H87A,H87B,H87C), C47(H47A,
 H47B,H47C), C95(H95A,H95B,H95C), C111(H11D,H11E,H11F), C79(H79A,H79B,H79C),
 C110(H11J,H11K,H11L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.41277(2) 0.29634(3) 0.16452(2) 0.1354(3) Uani 1 1 d . U . . .
Ti1 Ti 0.500000 0.26856(13) 0.250000 0.1308(8) Uani 1 2 d S TU P . .
Ti4 Ti 0.53961(5) 0.41912(10) 0.27423(7) 0.1335(6) Uani 1 1 d . U . . .
Ti2 Ti 0.59960(7) 0.44968(13) 0.37936(8) 0.1630(8) Uani 1 1 d . U . . .
Ti3 Ti 0.66689(7) 0.33791(16) 0.40703(9) 0.1878(10) Uani 1 1 d . U . . .
O1 O 0.53609(17) 0.3261(3) 0.2711(2) 0.1262(16) Uani 1 1 d . U . . .
O4 O 0.49568(19) 0.4329(3) 0.2875(2) 0.1368(18) Uani 1 1 d . U . . .
O6 O 0.5106(2) 0.2584(4) 0.1919(3) 0.1448(19) Uani 1 1 d . U . . .
O8 O 0.5754(2) 0.4165(4) 0.2406(2) 0.142(2) Uani 1 1 d . U . . .
O10 O 0.56718(18) 0.4068(3) 0.3298(2) 0.1363(16) Uani 1 1 d . U . . .
O12 O 0.61037(19) 0.3391(4) 0.2779(3) 0.149(2) Uani 1 1 d . U . . .
O14 O 0.6180(2) 0.3662(4) 0.3903(3) 0.1619(19) Uani 1 1 d . U . . .
O16 O 0.4617(2) 0.2754(4) 0.1393(3) 0.149(2) Uani 1 1 d . U . . .
O18 O 0.5493(2) 0.5175(4) 0.2803(3) 0.166(2) Uani 1 1 d . U . . .
O20 O 0.6059(3) 0.2253(5) 0.4001(3) 0.177(3) Uani 1 1 d . U . . .
O21 O 0.4093(3) 0.1966(4) 0.2027(3) 0.163(2) Uani 1 1 d . U . . .
O11 O 0.5787(3) 0.5380(4) 0.3494(4) 0.178(2) Uani 1 1 d . U . . .
O3 O 0.5735(3) 0.4521(5) 0.4173(3) 0.185(2) Uani 1 1 d . U . . .
O13 O 0.6521(2) 0.2810(5) 0.3567(3) 0.181(2) Uani 1 1 d . U . . .
O7 O 0.4660(3) 0.1928(4) 0.2282(3) 0.170(2) Uani 1 1 d . U . . .
O15 O 0.6311(3) 0.4683(5) 0.3367(3) 0.175(2) Uani 1 1 d . U . . .
O2 O 0.6531(3) 0.2726(6) 0.4476(3) 0.198(3) Uani 1 1 d . U . . .
O17 O 0.6764(3) 0.4087(7) 0.4551(4) 0.213(3) Uani 1 1 d . U . . .
O9 O 0.6790(3) 0.4112(6) 0.3683(4) 0.192(3) Uani 1 1 d . U . . .
C1 C 0.4930(4) 0.2610(7) 0.1511(5) 0.149(2) Uani 1 1 d . U . . .
O19 O 0.6390(3) 0.4912(6) 0.4243(4) 0.198(3) Uani 1 1 d . U . . .
C4 C 0.6021(3) 0.3824(7) 0.2490(4) 0.150(3) Uani 1 1 d . U . . .
O5 O 0.7111(3) 0.3120(7) 0.4239(4) 0.225(3) Uani 1 1 d D U . . .
C6 C 0.4369(5) 0.1727(7) 0.2255(6) 0.169(3) Uani 1 1 d . U . . .
C10 C 0.6257(2) 0.3959(6) 0.2212(3) 0.179(3) Uani 1 1 d G U . . .
C8 C 0.6601(2) 0.3765(6) 0.2362(3) 0.200(4) Uani 1 1 d G U . . .
H8 H 0.668335 0.354371 0.263987 0.240 Uiso 1 1 calc R U . . .
C34 C 0.68259(18) 0.3895(7) 0.2104(4) 0.232(4) Uani 1 1 d DG U . . .
C52 C 0.6706(3) 0.4219(7) 0.1697(4) 0.240(4) Uani 1 1 d G U . . .
H52 H 0.685933 0.430724 0.152163 0.288 Uiso 1 1 calc R U . . .
C56 C 0.6361(3) 0.4413(7) 0.1548(3) 0.235(4) Uani 1 1 d DG U . . .
C28 C 0.61365(19) 0.4283(6) 0.1805(3) 0.200(4) Uani 1 1 d G U . . .
H28 H 0.590087 0.441608 0.170278 0.240 Uiso 1 1 calc R U . . .
C12 C 0.5121(2) 0.2452(5) 0.1191(3) 0.165(3) Uani 1 1 d G U . . .
C20 C 0.5475(2) 0.2322(5) 0.1340(2) 0.178(3) Uani 1 1 d G U . . .
H20 H 0.559288 0.234503 0.165025 0.214 Uiso 1 1 calc R U . . .
C42 C 0.56549(18) 0.2160(6) 0.1033(4) 0.205(3) Uani 1 1 d DG U . . .
C54 C 0.5482(3) 0.2126(6) 0.0579(3) 0.205(4) Uani 1 1 d G U . . .
H54 H 0.560515 0.201511 0.036963 0.246 Uiso 1 1 calc R U . . .
C62 C 0.5129(3) 0.2256(6) 0.0431(2) 0.212(3) Uani 1 1 d DG U . . .
C38 C 0.49482(18) 0.2419(6) 0.0737(3) 0.187(3) Uani 1 1 d G U . . .
H38 H 0.470666 0.250763 0.063577 0.224 Uiso 1 1 calc R U . . .
C14 C 0.5656(5) 0.5578(8) 0.3109(7) 0.190(3) Uani 1 1 d . U . . .
C16 C 0.6616(5) 0.4563(10) 0.3439(6) 0.195(3) Uani 1 1 d . U . . .
C22 C 0.4898(4) 0.4324(7) 0.3316(4) 0.164(3) Uani 1 1 d . U . . .
H22A H 0.470453 0.402634 0.331787 0.197 Uiso 1 1 calc R U . . .
H22B H 0.510888 0.417195 0.354449 0.197 Uiso 1 1 calc R U . . .
C24 C 0.6647(6) 0.4707(12) 0.4516(7) 0.215(3) Uani 1 1 d . U . . .
C26 C 0.4326(3) 0.1123(4) 0.2504(4) 0.196(3) Uani 1 1 d G U . . .
C18 C 0.4010(3) 0.0801(6) 0.2426(4) 0.214(4) Uani 1 1 d G U . . .
H18 H 0.381164 0.096465 0.220858 0.256 Uiso 1 1 calc R U . . .
C70 C 0.3985(3) 0.0239(6) 0.2665(5) 0.250(4) Uani 1 1 d DG U . . .
C82 C 0.4276(4) 0.0000(5) 0.2983(4) 0.263(5) Uani 1 1 d G U . . .
H82 H 0.425827 -0.038387 0.314603 0.316 Uiso 1 1 calc R U . . .
C104 C 0.4591(3) 0.0322(6) 0.3061(4) 0.262(5) Uani 1 1 d DG U . . .
C50 C 0.4617(2) 0.0883(6) 0.2822(4) 0.227(4) Uani 1 1 d G U . . .
H50 H 0.483244 0.110306 0.287559 0.273 Uiso 1 1 calc R U . . .
C36 C 0.6266(5) 0.2296(10) 0.4363(6) 0.197(3) Uani 1 1 d . U . . .
C40 C 0.6856(3) 0.5184(8) 0.4845(4) 0.235(4) Uani 1 1 d G U . . .
C74 C 0.6757(3) 0.5836(9) 0.4807(4) 0.252(4) Uani 1 1 d G U . . .
H74 H 0.654852 0.596361 0.459310 0.303 Uiso 1 1 calc R U . . .
C2 C 0.6964(4) 0.6300(6) 0.5083(6) 0.285(5) Uani 1 1 d DG U . . .
C58 C 0.7270(4) 0.6113(8) 0.5397(5) 0.281(5) Uani 1 1 d G U . . .
H58 H 0.741084 0.642988 0.558514 0.337 Uiso 1 1 calc R U . . .
C32 C 0.7369(3) 0.5461(9) 0.5434(4) 0.275(5) Uani 1 1 d DG U . . .
C46 C 0.7162(4) 0.4997(6) 0.5158(5) 0.248(4) Uani 1 1 d G U . . .
H46 H 0.722965 0.455140 0.518332 0.297 Uiso 1 1 calc R U . . .
C44 C 0.6274(4) 0.1880(7) 0.4744(4) 0.224(4) Uani 1 1 d G U . . .
C64 C 0.6401(4) 0.2066(5) 0.5190(5) 0.243(4) Uani 1 1 d G U . . .
H64 H 0.648407 0.249732 0.526343 0.292 Uiso 1 1 calc R U . . .
C98 C 0.6407(4) 0.1621(8) 0.5530(3) 0.275(5) Uani 1 1 d DG U . . .
C102 C 0.6286(4) 0.0990(7) 0.5423(4) 0.281(5) Uani 1 1 d G U . . .
H102 H 0.628966 0.068641 0.565503 0.337 Uiso 1 1 calc R U . . .
C13 C 0.6158(4) 0.0804(6) 0.4977(5) 0.275(4) Uani 1 1 d DG U . . .
C86 C 0.6152(4) 0.1249(8) 0.4638(3) 0.250(4) Uani 1 1 d G U . . .
H86 H 0.606547 0.112165 0.433285 0.300 Uiso 1 1 calc R U . . .
C48 C 0.6674(2) 0.5468(8) 0.2936(5) 0.259(4) Uani 1 1 d G U . . .
H48 H 0.643863 0.539914 0.277192 0.311 Uiso 1 1 calc R U . . .
C30 C 0.6831(4) 0.5064(6) 0.3294(5) 0.230(4) Uani 1 1 d G U . . .
C68 C 0.7175(4) 0.5164(7) 0.3534(4) 0.259(4) Uani 1 1 d G U . . .
H68 H 0.728210 0.488822 0.377920 0.310 Uiso 1 1 calc R U . . .
C29 C 0.7363(3) 0.5668(8) 0.3414(5) 0.293(5) Uani 1 1 d DG U . . .
C7 C 0.7206(4) 0.6072(7) 0.3056(6) 0.298(5) Uani 1 1 d G U . . .
H7 H 0.733418 0.641587 0.297399 0.358 Uiso 1 1 calc R U . . .
C84 C 0.6862(4) 0.5971(7) 0.2816(5) 0.292(5) Uani 1 1 d DG U . . .
C72 C 0.7199(3) 0.3716(11) 0.2298(7) 0.271(5) Uani 1 1 d D U . . .
C76 C 0.4819(4) 0.4947(8) 0.3408(6) 0.208(5) Uani 1 1 d . U . . .
H76A H 0.466443 0.514367 0.313820 0.312 Uiso 1 1 calc R U . . .
H76B H 0.503273 0.520447 0.350576 0.312 Uiso 1 1 calc R U . . .
H76C H 0.470371 0.494083 0.364706 0.312 Uiso 1 1 calc R U . . .
C78 C 0.6711(4) 0.2417(9) 0.3352(6) 0.200(4) Uani 1 1 d . U . . .
H78A H 0.693483 0.262909 0.336746 0.240 Uiso 1 1 calc R U . . .
H78B H 0.658032 0.236990 0.303179 0.240 Uiso 1 1 calc R U . . .
C80 C 0.6123(6) 0.0096(7) 0.4836(7) 0.293(5) Uani 1 1 d D U . . .
C88 C 0.6776(5) 0.1759(10) 0.3562(6) 0.225(6) Uani 1 1 d . U . . .
H88A H 0.657411 0.147941 0.343735 0.337 Uiso 1 1 calc R U . . .
H88B H 0.681555 0.179964 0.388649 0.337 Uiso 1 1 calc R U . . .
H88C H 0.698069 0.156669 0.350008 0.337 Uiso 1 1 calc R U . . .
C90 C 0.3680(4) -0.0208(7) 0.2515(6) 0.289(6) Uani 1 1 d D U . . .
C92 C 0.7700(5) 0.5250(11) 0.5750(7) 0.308(6) Uani 1 1 d D U . . .
C94 C 0.4720(6) 0.2737(11) -0.0224(7) 0.288(7) Uani 1 1 d D U . . .
H94A H 0.457710 0.266789 -0.053301 0.432 Uiso 1 1 calc R U . . .
H94B H 0.457056 0.285843 -0.003636 0.432 Uiso 1 1 calc R U . . .
H94C H 0.488651 0.308819 -0.021870 0.432 Uiso 1 1 calc R U . . .
C96 C 0.6026(3) 0.1958(8) 0.1164(5) 0.239(4) Uani 1 1 d D U . . .
C100 C 0.6209(4) 0.4759(9) 0.1105(4) 0.272(5) Uani 1 1 d D U . . .
C27 C 0.4917(4) 0.2103(10) -0.0043(4) 0.249(5) Uani 1 1 d D U . . .
C57 C 0.7911(6) 0.4765(14) 0.5558(8) 0.335(8) Uani 1 1 d D U . . .
H57A H 0.812472 0.465370 0.578969 0.502 Uiso 1 1 calc R U . . .
H57B H 0.777378 0.436969 0.546131 0.502 Uiso 1 1 calc R U . . .
H57C H 0.796899 0.496292 0.530182 0.502 Uiso 1 1 calc R U . . .
C59 C 0.4837(5) -0.0497(9) 0.3676(7) 0.327(9) Uani 1 1 d D U . . .
H59A H 0.505518 -0.067001 0.386995 0.490 Uiso 1 1 calc R U . . .
H59B H 0.470055 -0.030828 0.386127 0.490 Uiso 1 1 calc R U . . .
H59C H 0.470540 -0.084981 0.349258 0.490 Uiso 1 1 calc R U . . .
C61 C 0.5827(4) 0.6688(7) 0.3293(4) 0.289(5) Uani 1 1 d G U . . .
H61 H 0.592884 0.656098 0.359530 0.347 Uiso 1 1 calc R U . . .
C60 C 0.5673(4) 0.6223(5) 0.2974(5) 0.249(4) Uani 1 1 d G U . . .
C66 C 0.5525(4) 0.6409(6) 0.2531(4) 0.267(5) Uani 1 1 d G U . . .
H66 H 0.541899 0.609116 0.231310 0.321 Uiso 1 1 calc R U . . .
C15 C 0.5531(5) 0.7059(7) 0.2408(4) 0.303(5) Uani 1 1 d DG U . . .
C55 C 0.5686(5) 0.7524(5) 0.2727(6) 0.326(5) Uani 1 1 d G U . . .
H55 H 0.568983 0.796791 0.264254 0.392 Uiso 1 1 calc R U . . .
C53 C 0.5834(5) 0.7338(6) 0.3169(5) 0.326(5) Uani 1 1 d DG U . . .
C31 C 0.6016(7) -0.0188(12) 0.4357(7) 0.322(8) Uani 1 1 d D U . . .
H31A H 0.601698 -0.066544 0.437256 0.483 Uiso 1 1 calc DR U . . .
H31B H 0.578266 -0.003595 0.419810 0.483 Uiso 1 1 calc R U . . .
H31C H 0.618029 -0.004405 0.419568 0.483 Uiso 1 1 calc R U . . .
C63 C 0.5767(6) -0.0063(14) 0.4906(9) 0.335(8) Uani 1 1 d D U . . .
H63A H 0.570817 -0.051863 0.482606 0.502 Uiso 1 1 calc R U . . .
H63B H 0.577710 0.000735 0.522151 0.502 Uiso 1 1 calc R U . . .
H63C H 0.559025 0.022252 0.471650 0.502 Uiso 1 1 calc R U . . .
C65 C 0.5164(6) -0.0267(11) 0.3116(7) 0.350(8) Uani 1 1 d D U . . .
H65A H 0.508738 -0.070958 0.301656 0.525 Uiso 1 1 calc R U . . .
H65B H 0.540070 -0.028306 0.331671 0.525 Uiso 1 1 calc R U . . .
H65C H 0.516052 0.000320 0.285458 0.525 Uiso 1 1 calc DR U . . .
C33 C 0.5141(5) 0.1901(12) -0.0350(6) 0.276(7) Uani 1 1 d D U . . .
H33A H 0.498992 0.180891 -0.065154 0.414 Uiso 1 1 calc R U . . .
H33B H 0.529972 0.225685 -0.036593 0.414 Uiso 1 1 calc R U . . .
H33C H 0.527416 0.151031 -0.022914 0.414 Uiso 1 1 calc R U . . .
C67 C 0.7598(7) 0.4887(15) 0.6128(8) 0.331(8) Uani 1 1 d D U . . .
H67A H 0.780787 0.473361 0.635078 0.497 Uiso 1 1 calc R U . . .
H67B H 0.747049 0.518289 0.627194 0.497 Uiso 1 1 calc R U . . .
H67C H 0.745113 0.451303 0.600215 0.497 Uiso 1 1 calc R U . . .
C17 C 0.5194(6) 0.6785(9) 0.1606(7) 0.327(8) Uani 1 1 d D U . . .
H17A H 0.511295 0.698268 0.130774 0.490 Uiso 1 1 calc R U . . .
H17B H 0.534834 0.641853 0.159614 0.490 Uiso 1 1 calc R U . . .
H17C H 0.499531 0.662898 0.169988 0.490 Uiso 1 1 calc R U . . .
C69 C 0.5668(5) 0.4088(11) 0.4534(6) 0.227(4) Uani 1 1 d . U . . .
H69A H 0.553532 0.434956 0.469618 0.273 Uiso 1 1 calc R U . . .
H69B H 0.551277 0.373314 0.437960 0.273 Uiso 1 1 calc R U . . .
C35 C 0.6220(5) 0.2158(10) 0.0824(6) 0.297(7) Uani 1 1 d D U . . .
H35A H 0.646096 0.201118 0.093006 0.446 Uiso 1 1 calc R U . . .
H35B H 0.610787 0.195668 0.053374 0.446 Uiso 1 1 calc R U . . .
H35C H 0.621350 0.263326 0.079241 0.446 Uiso 1 1 calc R U . . .
C71 C 0.6496(4) 0.4912(12) 0.0881(7) 0.325(8) Uani 1 1 d D U . . .
H71A H 0.639457 0.513544 0.059527 0.488 Uiso 1 1 calc R U . . .
H71B H 0.667062 0.519278 0.107803 0.488 Uiso 1 1 calc R U . . .
H71C H 0.660439 0.450442 0.082605 0.488 Uiso 1 1 calc R U . . .
C9 C 0.5952(6) 0.3784(11) 0.4869(6) 0.262(7) Uani 1 1 d . U . . .
H9A H 0.601692 0.337593 0.474998 0.393 Uiso 1 1 calc R U . . .
H9B H 0.587909 0.369139 0.513844 0.393 Uiso 1 1 calc R U . . .
H9C H 0.615169 0.407938 0.494594 0.393 Uiso 1 1 calc R U . . .
C73 C 0.6691(5) 0.6340(9) 0.2391(5) 0.319(6) Uani 1 1 d D U . . .
C37 C 0.6015(5) 0.5405(9) 0.1144(6) 0.299(7) Uani 1 1 d D U . . .
H37A H 0.592403 0.559881 0.084568 0.448 Uiso 1 1 calc R U . . .
H37B H 0.582234 0.531156 0.127031 0.448 Uiso 1 1 calc R U . . .
H37C H 0.617590 0.570992 0.133964 0.448 Uiso 1 1 calc R U . . .
C75 C 0.5961(8) 0.7898(9) 0.3486(8) 0.354(6) Uani 1 1 d D U . . .
C19 C 0.6361(8) 0.7827(14) 0.3644(10) 0.388(9) Uani 1 1 d D U . . .
H19A H 0.646082 0.817973 0.385322 0.581 Uiso 1 1 calc R U . . .
H19B H 0.642251 0.740578 0.379514 0.581 Uiso 1 1 calc R U . . .
H19C H 0.645358 0.784886 0.338458 0.581 Uiso 1 1 calc R U . . .
C77 C 0.6519(6) 0.1927(9) 0.5992(4) 0.309(6) Uani 1 1 d D U . . .
C39 C 0.4916(4) 0.0032(8) 0.3370(6) 0.305(6) Uani 1 1 d D U . . .
C5 C 0.6213(5) 0.2211(10) 0.1633(6) 0.295(7) Uani 1 1 d D U . . .
H5A H 0.645656 0.207357 0.171357 0.442 Uiso 1 1 calc R U . . .
H5B H 0.620117 0.268806 0.163546 0.442 Uiso 1 1 calc R U . . .
H5C H 0.610206 0.203330 0.185084 0.442 Uiso 1 1 calc R U . . .
C81 C 0.7456(5) 0.3333(19) 0.4211(11) 0.227(5) Uani 0.525(13) 1 d D U P A 1
H81A H 0.743386 0.351228 0.390834 0.272 Uiso 0.525(13) 1 calc R U P A 1
H81B H 0.761296 0.295063 0.425362 0.272 Uiso 0.525(13) 1 calc R U P A 1
C41 C 0.6016(5) 0.1202(8) 0.1185(6) 0.285(7) Uani 1 1 d D U . . .
H41A H 0.625278 0.103095 0.126994 0.427 Uiso 1 1 calc R U . . .
H41B H 0.589823 0.106765 0.140732 0.427 Uiso 1 1 calc R U . . .
H41C H 0.588904 0.103037 0.089002 0.427 Uiso 1 1 calc R U . . .
C83 C 0.5392(5) 0.7293(9) 0.1940(4) 0.320(6) Uani 1 1 d D U . . .
C21 C 0.6365(7) -0.0475(12) 0.5062(9) 0.331(9) Uani 1 1 d D U . . .
H21A H 0.651086 -0.060448 0.487156 0.496 Uiso 1 1 calc R U . . .
H21B H 0.622399 -0.084661 0.510306 0.496 Uiso 1 1 calc DR U . . .
H21C H 0.651283 -0.033245 0.535465 0.496 Uiso 1 1 calc R U . . .
C85 C 0.6830(5) 0.6980(7) 0.5065(7) 0.318(6) Uani 1 1 d D U . . .
C43 C 0.3537(6) -0.0302(11) 0.2002(5) 0.340(9) Uani 1 1 d D U . . .
H43A H 0.337900 0.005637 0.187453 0.509 Uiso 1 1 calc R U . . .
H43B H 0.341150 -0.071714 0.194003 0.509 Uiso 1 1 calc R U . . .
H43C H 0.372972 -0.030657 0.186670 0.509 Uiso 1 1 calc R U . . .
C87 C 0.7613(8) 0.3838(19) 0.4555(11) 0.231(9) Uani 0.525(13) 1 d D U P A 1
H87A H 0.784015 0.396539 0.452549 0.346 Uiso 0.525(13) 1 calc R U P A 1
H87B H 0.763925 0.365899 0.485486 0.346 Uiso 0.525(13) 1 calc R U P A 1
H87C H 0.746056 0.422043 0.450955 0.346 Uiso 0.525(13) 1 calc R U P A 1
C11 C 0.5688(5) 0.7585(11) 0.1768(8) 0.352(8) Uani 1 1 d D U . . .
H11A H 0.559300 0.773735 0.145947 0.528 Uiso 1 1 calc R U . . .
H11B H 0.579455 0.795190 0.195979 0.528 Uiso 1 1 calc R U . . .
H11C H 0.586376 0.724943 0.177814 0.528 Uiso 1 1 calc R U . . .
C89 C 0.7706(4) 0.5785(10) 0.3763(6) 0.334(6) Uani 1 1 d D U . . .
C45 C 0.6911(5) 0.2083(12) 0.6108(8) 0.341(8) Uani 1 1 d D U . . .
H45A H 0.698732 0.228153 0.640592 0.512 Uiso 1 1 calc R U . . .
H45B H 0.704068 0.167928 0.610490 0.512 Uiso 1 1 calc R U . . .
H45C H 0.695291 0.238669 0.588522 0.512 Uiso 1 1 calc R U . . .
C91 C 0.7358(5) 0.3423(14) 0.1950(7) 0.319(8) Uani 1 1 d D U . . .
H91A H 0.760161 0.331458 0.209265 0.479 Uiso 1 1 calc R U . . .
H91B H 0.723115 0.302693 0.182480 0.479 Uiso 1 1 calc R U . . .
H91C H 0.734347 0.373968 0.170944 0.479 Uiso 1 1 calc R U . . .
C23 C 0.7925(7) 0.5829(13) 0.5979(9) 0.359(9) Uani 1 1 d D U . . .
H23A H 0.814036 0.566522 0.618455 0.539 Uiso 1 1 calc R U . . .
H23B H 0.797927 0.610553 0.575101 0.539 Uiso 1 1 calc R U . . .
H23C H 0.779768 0.608463 0.614755 0.539 Uiso 1 1 calc R U . . .
C93 C 0.6296(5) 0.6213(12) 0.2175(8) 0.354(9) Uani 1 1 d D U . . .
H93A H 0.621437 0.647621 0.190279 0.530 Uiso 1 1 calc R U . . .
H93B H 0.625919 0.574978 0.209841 0.530 Uiso 1 1 calc R U . . .
H93C H 0.616761 0.633207 0.238827 0.530 Uiso 1 1 calc R U . . .
C47 C 0.5102(6) 0.0610(7) 0.3655(7) 0.352(9) Uani 1 1 d D U . . .
H47A H 0.501999 0.102006 0.349845 0.528 Uiso 1 1 calc R U . . .
H47B H 0.535285 0.057084 0.370081 0.528 Uiso 1 1 calc R U . . .
H47C H 0.505221 0.060802 0.394538 0.528 Uiso 1 1 calc R U . . .
C95 C 0.6442(4) 0.7169(13) 0.4912(9) 0.355(9) Uani 1 1 d D U . . .
H95A H 0.630369 0.678976 0.477495 0.533 Uiso 1 1 calc R U . . .
H95B H 0.640713 0.752279 0.469178 0.533 Uiso 1 1 calc R U . . .
H95C H 0.636833 0.731383 0.517120 0.533 Uiso 1 1 calc R U . . .
C3 C 0.7957(7) 0.5203(10) 0.3778(9) 0.386(9) Uani 1 1 d D U . . .
H3A H 0.817734 0.528769 0.400469 0.579 Uiso 1 1 calc R U . . .
H3B H 0.785303 0.480339 0.385507 0.579 Uiso 1 1 calc R U . . .
H3C H 0.799839 0.515145 0.348405 0.579 Uiso 1 1 calc R U . . .
C97 C 0.6327(6) 0.2562(10) 0.6059(8) 0.353(9) Uani 1 1 d D U . . .
H97A H 0.642049 0.271488 0.636871 0.529 Uiso 1 1 calc R U . . .
H97B H 0.636254 0.289879 0.585266 0.529 Uiso 1 1 calc R U . . .
H97C H 0.607901 0.247330 0.599942 0.529 Uiso 1 1 calc R U . . .
C49 C 0.7389(6) 0.4351(12) 0.2479(9) 0.345(8) Uani 1 1 d D U . . .
H49A H 0.763631 0.426082 0.261069 0.517 Uiso 1 1 calc R U . . .
H49B H 0.736001 0.466542 0.223420 0.517 Uiso 1 1 calc R U . . .
H49C H 0.729203 0.453319 0.270965 0.517 Uiso 1 1 calc R U . . .
C99 C 0.3748(5) -0.0876(8) 0.2739(7) 0.327(9) Uani 1 1 d D U . . .
H99A H 0.354202 -0.115054 0.263004 0.490 Uiso 1 1 calc R U . . .
H99B H 0.394540 -0.108204 0.266483 0.490 Uiso 1 1 calc R U . . .
H99C H 0.380110 -0.082520 0.306419 0.490 Uiso 1 1 calc R U . . .
C25 C 0.7278(5) 0.3118(12) 0.2604(9) 0.323(8) Uani 1 1 d D U . . .
H25A H 0.752910 0.305086 0.270928 0.485 Uiso 1 1 calc R U . . .
H25B H 0.718737 0.318864 0.286246 0.485 Uiso 1 1 calc R U . . .
H25C H 0.716727 0.273294 0.243814 0.485 Uiso 1 1 calc R U . . .
C101 C 0.6461(7) 0.1407(10) 0.6316(7) 0.365(9) Uani 1 1 d D U . . .
H10A H 0.652910 0.158019 0.662241 0.548 Uiso 1 1 calc R U . . .
H10B H 0.621493 0.128529 0.623398 0.548 Uiso 1 1 calc R U . . .
H10C H 0.660084 0.102125 0.630063 0.548 Uiso 1 1 calc R U . . .
C51 C 0.6876(6) 0.6233(12) 0.2016(8) 0.352(8) Uani 1 1 d D U . . .
H51A H 0.675480 0.648150 0.174862 0.527 Uiso 1 1 calc R U . . .
H51B H 0.711651 0.638189 0.212361 0.527 Uiso 1 1 calc R U . . .
H51C H 0.687153 0.576829 0.194126 0.527 Uiso 1 1 calc R U . . .
C103 C 0.7006(6) 0.7285(15) 0.5520(7) 0.377(9) Uani 1 1 d D U . . .
H10D H 0.692571 0.773586 0.552501 0.566 Uiso 1 1 calc R U . . .
H10E H 0.694691 0.703451 0.575662 0.566 Uiso 1 1 calc R U . . .
H10F H 0.725772 0.728208 0.557032 0.566 Uiso 1 1 calc R U . . .
C105 C 0.4706(6) 0.1455(11) -0.0102(7) 0.309(7) Uani 1 1 d D U . . .
H10G H 0.457811 0.139713 -0.041773 0.463 Uiso 1 1 calc R U . . .
H10H H 0.486510 0.108719 -0.000295 0.463 Uiso 1 1 calc R U . . .
H10I H 0.454214 0.147202 0.007955 0.463 Uiso 1 1 calc R U . . .
C108 C 0.7721(7) 0.5952(13) 0.4257(7) 0.375(9) Uani 1 1 d D U . . .
H10J H 0.796252 0.601137 0.443302 0.562 Uiso 1 1 calc R U . . .
H10K H 0.759107 0.635514 0.426354 0.562 Uiso 1 1 calc R U . . .
H10L H 0.761715 0.559519 0.438487 0.562 Uiso 1 1 calc R U . . .
C107 C 0.5143(7) 0.7857(11) 0.1975(9) 0.386(9) Uani 1 1 d D U . . .
H10M H 0.503896 0.804147 0.167680 0.579 Uiso 1 1 calc R U . . .
H10N H 0.496016 0.768868 0.209667 0.579 Uiso 1 1 calc R U . . .
H10O H 0.527379 0.819646 0.217400 0.579 Uiso 1 1 calc R U . . .
C111 C 0.7006(6) 0.7199(14) 0.4710(8) 0.366(8) Uani 1 1 d D U . . .
H11D H 0.725342 0.727232 0.485238 0.549 Uiso 1 1 calc R U . . .
H11E H 0.689883 0.760367 0.456958 0.549 Uiso 1 1 calc R U . . .
H11F H 0.697803 0.685897 0.448049 0.549 Uiso 1 1 calc R U . . .
C79 C 0.6738(6) 0.7073(10) 0.2527(8) 0.347(9) Uani 1 1 d D U . . .
H79A H 0.662574 0.716006 0.276286 0.520 Uiso 1 1 calc R U . . .
H79B H 0.663172 0.734497 0.226508 0.520 Uiso 1 1 calc R U . . .
H79C H 0.698558 0.717361 0.263759 0.520 Uiso 1 1 calc R U . . .
C113 C 0.5850(9) 0.8579(12) 0.3278(9) 0.402(10) Uani 1 1 d D U . . .
H11G H 0.594183 0.891747 0.350226 0.602 Uiso 1 1 calc R U . . .
H11H H 0.594130 0.864386 0.302008 0.602 Uiso 1 1 calc R U . . .
H11I H 0.559629 0.860566 0.317944 0.602 Uiso 1 1 calc R U . . .
C110 C 0.3418(5) 0.0181(9) 0.2689(8) 0.330(8) Uani 1 1 d D U . . .
H11J H 0.349831 0.020335 0.301668 0.496 Uiso 1 1 calc R U . . .
H11K H 0.319186 -0.003481 0.259586 0.496 Uiso 1 1 calc R U . . .
H11L H 0.339755 0.062347 0.256476 0.496 Uiso 1 1 calc R U . . .
C106 C 0.5935(5) 0.4306(10) 0.0790(7) 0.329(8) Uani 1 1 d D U . . .
H10P H 0.583498 0.452672 0.050293 0.494 Uiso 1 1 calc R U . . .
H10Q H 0.604683 0.390059 0.073878 0.494 Uiso 1 1 calc R U . . .
H10R H 0.575061 0.420639 0.092973 0.494 Uiso 1 1 calc R U . . .
C109 C 0.7843(7) 0.6380(11) 0.3560(8) 0.388(10) Uani 1 1 d D U . . .
H10S H 0.806990 0.650876 0.375693 0.582 Uiso 1 1 calc R U . . .
H10T H 0.786723 0.626465 0.326400 0.582 Uiso 1 1 calc R U . . .
H10U H 0.768016 0.674310 0.352980 0.582 Uiso 1 1 calc R U . . .
C112 C 0.5800(9) 0.7878(12) 0.3886(10) 0.384(9) Uani 1 1 d D U . . .
H11M H 0.588724 0.824634 0.408639 0.576 Uiso 1 1 calc R U . . .
H11N H 0.554718 0.790538 0.377201 0.576 Uiso 1 1 calc R U . . .
H11O H 0.586469 0.746842 0.405082 0.576 Uiso 1 1 calc R U . . .
C115 C 0.7578(11) 0.301(2) 0.4972(14) 0.259(12) Uani 0.475(13) 1 d D U P A -1
H11P H 0.773823 0.269293 0.515620 0.389 Uiso 0.475(13) 1 calc R U P A -1
H11Q H 0.771043 0.337189 0.489493 0.389 Uiso 0.475(13) 1 calc R U P A -1
H11R H 0.742369 0.317937 0.514033 0.389 Uiso 0.475(13) 1 calc R U P A -1
C114 C 0.7368(9) 0.2690(17) 0.4554(11) 0.233(5) Uani 0.475(13) 1 d D U P A -1
H11S H 0.724225 0.231875 0.463831 0.280 Uiso 0.475(13) 1 calc R U P A -1
H11T H 0.752829 0.251080 0.439350 0.280 Uiso 0.475(13) 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Eu1 Ti4 3.403(2) 2_655 ?
Eu1 Ti2 3.409(3) 2_655 ?
Eu1 Ti3 3.453(3) 2_655 ?
Eu1 O1 2.507(7) 2_655 ?
Eu1 O10 2.394(7) 2_655 ?
Eu1 O12 2.404(8) 2_655 ?
Eu1 O14 2.302(8) 2_655 ?
Eu1 O16 2.353(8) . ?
Eu1 O20 2.424(9) 2_655 ?
Eu1 O21 2.389(8) . ?
Eu1 O13 2.524(10) 2_655 ?
Eu1 C6 3.151(17) . ?
Ti1 O1 1.842(7) 2_655 ?
Ti1 O1 1.842(7) . ?
Ti1 O6 1.981(7) . ?
Ti1 O6 1.982(7) 2_655 ?
Ti1 O7 2.055(9) . ?
Ti1 O7 2.055(9) 2_655 ?
Ti4 Ti4 3.116(4) 2_655 ?
Ti4 O1 1.914(7) . ?
Ti4 O4 1.943(7) . ?
Ti4 O4 2.059(8) 2_655 ?
Ti4 O8 2.001(7) . ?
Ti4 O10 1.790(8) . ?
Ti4 O18 2.054(8) . ?
Ti2 O10 1.927(7) . ?
Ti2 O14 1.857(9) . ?
Ti2 O11 2.102(11) . ?
Ti2 O3 1.787(9) . ?
Ti2 O15 2.113(9) . ?
Ti2 O19 1.986(11) . ?
Ti3 O14 1.975(9) . ?
Ti3 O13 1.907(11) . ?
Ti3 O2 2.021(12) . ?
Ti3 O17 2.042(13) . ?
Ti3 O9 2.068(12) . ?
Ti3 O5 1.787(12) . ?
O4 C22 1.457(13) . ?
O6 C1 1.269(14) . ?
O8 C4 1.247(14) . ?
O12 C4 1.239(14) . ?
O16 C1 1.241(14) . ?
O18 C14 1.291(18) . ?
O20 C36 1.201(19) . ?
O21 C6 1.237(17) . ?
O11 C14 1.234(18) . ?
O3 C69 1.512(18) . ?
O13 C78 1.402(17) . ?
O7 C6 1.219(16) . ?
O15 C16 1.208(19) . ?
O2 C36 1.35(2) . ?
O17 C24 1.35(2) . ?
O9 C16 1.27(2) . ?
C1 C12 1.453(13) . ?
O19 C24 1.21(2) . ?
C4 C10 1.477(13) . ?
O5 C81 1.481(10) . ?
O5 C114 1.495(10) . ?
C6 C26 1.498(17) . ?
C10 C8 1.3900 . ?
C10 C28 1.3900 . ?
C8 H8 0.9500 . ?
C8 C34 1.3900 . ?
C34 C52 1.3900 . ?
C34 C72 1.496(9) . ?
C52 H52 0.9500 . ?
C52 C56 1.3900 . ?
C56 C28 1.3900 . ?
C56 C100 1.517(9) . ?
C28 H28 0.9500 . ?
C12 C20 1.3900 . ?
C12 C38 1.3900 . ?
C20 H20 0.9500 . ?
C20 C42 1.3900 . ?
C42 C54 1.3900 . ?
C42 C96 1.489(9) . ?
C54 H54 0.9500 . ?
C54 C62 1.3900 . ?
C62 C38 1.3900 . ?
C62 C27 1.513(9) . ?
C38 H38 0.9500 . ?
C14 C60 1.396(17) . ?
C16 C30 1.490(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C76 1.368(18) . ?
C24 C40 1.49(2) . ?
C26 C18 1.3900 . ?
C26 C50 1.3900 . ?
C18 H18 0.9500 . ?
C18 C70 1.3900 . ?
C70 C82 1.3900 . ?
C70 C90 1.495(9) . ?
C82 H82 0.9500 . ?
C82 C104 1.3900 . ?
C104 C50 1.3900 . ?
C104 C39 1.507(9) . ?
C50 H50 0.9500 . ?
C36 C44 1.453(19) . ?
C40 C74 1.3900 . ?
C40 C46 1.3900 . ?
C74 H74 0.9500 . ?
C74 C2 1.3900 . ?
C2 C58 1.3900 . ?
C2 C85 1.490(9) . ?
C58 H58 0.9500 . ?
C58 C32 1.3900 . ?
C32 C46 1.3900 . ?
C32 C92 1.480(10) . ?
C46 H46 0.9500 . ?
C44 C64 1.3900 . ?
C44 C86 1.3900 . ?
C64 H64 0.9500 . ?
C64 C98 1.3900 . ?
C98 C102 1.3900 . ?
C98 C77 1.515(9) . ?
C102 H102 0.9500 . ?
C102 C13 1.3900 . ?
C13 C86 1.3900 . ?
C13 C80 1.512(10) . ?
C86 H86 0.9500 . ?
C48 H48 0.9500 . ?
C48 C30 1.3900 . ?
C48 C84 1.3900 . ?
C30 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C29 1.3900 . ?
C29 C7 1.3900 . ?
C29 C89 1.515(9) . ?
C7 H7 0.9500 . ?
C7 C84 1.3900 . ?
C84 C73 1.510(9) . ?
C72 C91 1.525(10) . ?
C72 C49 1.536(10) . ?
C72 C25 1.531(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C88 1.49(2) . ?
C80 C31 1.544(10) . ?
C80 C63 1.543(10) . ?
C80 C21 1.558(10) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 C43 1.548(9) . ?
C90 C99 1.527(9) . ?
C90 C110 1.535(9) . ?
C92 C57 1.532(10) . ?
C92 C67 1.541(10) . ?
C92 C23 1.539(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 C27 1.545(10) . ?
C96 C35 1.535(9) . ?
C96 C5 1.531(9) . ?
C96 C41 1.552(9) . ?
C100 C71 1.539(9) . ?
C100 C37 1.558(9) . ?
C100 C106 1.558(9) . ?
C27 C33 1.540(9) . ?
C27 C105 1.561(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C39 1.534(9) . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C61 C53 1.3900 . ?
C60 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C15 1.3900 . ?
C15 C55 1.3900 . ?
C15 C83 1.485(9) . ?
C55 H55 0.9500 . ?
C55 C53 1.3900 . ?
C53 C75 1.507(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C39 1.562(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C83 1.525(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C9 1.45(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C73 C93 1.559(9) . ?
C73 C51 1.564(9) . ?
C73 C79 1.559(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C75 C19 1.550(10) . ?
C75 C113 1.552(10) . ?
C75 C112 1.555(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C77 C45 1.549(9) . ?
C77 C97 1.556(9) . ?
C77 C101 1.532(9) . ?
C39 C47 1.542(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C87 1.49(3) . ?
C81 C114 1.79(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C83 C11 1.554(9) . ?
C83 C107 1.553(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C85 C95 1.547(9) . ?
C85 C103 1.527(9) . ?
C85 C111 1.537(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C89 C3 1.554(10) . ?
C89 C108 1.560(9) . ?
C89 C109 1.544(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C110 H11J 0.9800 . ?
C110 H11K 0.9800 . ?
C110 H11L 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C109 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C112 H11M 0.9800 . ?
C112 H11N 0.9800 . ?
C112 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
C115 H11R 0.9800 . ?
C115 C114 1.49(3) . ?
C114 H11S 0.9900 . ?
C114 H11T 0.9900 . ?

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
Ti4 Eu1 Ti2 62.41(6) 2_655 2_655 ?
Ti4 Eu1 Ti3 116.83(7) 2_655 2_655 ?
Ti2 Eu1 Ti3 60.64(7) 2_655 2_655 ?
O1 Eu1 Ti4 33.66(16) 2_655 2_655 ?
O1 Eu1 Ti2 95.13(16) 2_655 2_655 ?
O1 Eu1 Ti3 149.04(16) 2_655 2_655 ?
O1 Eu1 O13 142.5(3) 2_655 2_655 ?
O1 Eu1 C6 70.8(3) 2_655 . ?
O10 Eu1 Ti4 30.02(17) 2_655 2_655 ?
O10 Eu1 Ti2 33.33(18) 2_655 2_655 ?
O10 Eu1 Ti3 92.60(18) 2_655 2_655 ?
O10 Eu1 O1 61.8(2) 2_655 2_655 ?
O10 Eu1 O12 78.0(3) 2_655 2_655 ?
O10 Eu1 O20 130.4(3) 2_655 2_655 ?
O10 Eu1 O13 116.0(3) 2_655 2_655 ?
O10 Eu1 C6 132.6(4) 2_655 . ?
O12 Eu1 Ti4 65.63(19) 2_655 2_655 ?
O12 Eu1 Ti2 85.3(2) 2_655 2_655 ?
O12 Eu1 Ti3 84.66(19) 2_655 2_655 ?
O12 Eu1 O1 73.7(2) 2_655 2_655 ?
O12 Eu1 O20 138.0(3) 2_655 2_655 ?
O12 Eu1 O13 69.7(3) 2_655 2_655 ?
O12 Eu1 C6 88.0(4) 2_655 . ?
O14 Eu1 Ti4 93.1(2) 2_655 2_655 ?
O14 Eu1 Ti2 30.9(2) 2_655 2_655 ?
O14 Eu1 Ti3 33.1(2) 2_655 2_655 ?
O14 Eu1 O1 126.0(3) 2_655 2_655 ?
O14 Eu1 O10 64.2(3) 2_655 2_655 ?
O14 Eu1 O12 94.8(3) 2_655 2_655 ?
O14 Eu1 O16 101.1(3) 2_655 . ?
O14 Eu1 O20 77.5(3) 2_655 2_655 ?
O14 Eu1 O21 143.8(3) 2_655 . ?
O14 Eu1 O13 65.4(3) 2_655 2_655 ?
O14 Eu1 C6 163.1(4) 2_655 . ?
O16 Eu1 Ti4 86.0(2) . 2_655 ?
O16 Eu1 Ti2 94.4(2) . 2_655 ?
O16 Eu1 Ti3 122.8(2) . 2_655 ?
O16 Eu1 O1 74.7(2) . 2_655 ?
O16 Eu1 O10 84.4(3) . 2_655 ?
O16 Eu1 O12 148.2(3) . 2_655 ?
O16 Eu1 O20 72.9(3) . 2_655 ?
O16 Eu1 O21 100.4(3) . . ?
O16 Eu1 O13 142.2(3) . 2_655 ?
O16 Eu1 C6 84.7(4) . . ?
O20 Eu1 Ti4 154.5(2) 2_655 2_655 ?
O20 Eu1 Ti2 104.3(3) 2_655 2_655 ?
O20 Eu1 Ti3 66.4(3) 2_655 2_655 ?
O20 Eu1 O1 143.2(3) 2_655 2_655 ?
O20 Eu1 O13 69.7(3) 2_655 2_655 ?
O20 Eu1 C6 89.2(4) 2_655 . ?
O21 Eu1 Ti4 117.2(2) . 2_655 ?
O21 Eu1 Ti2 165.2(2) . 2_655 ?
O21 Eu1 Ti3 111.0(3) . 2_655 ?
O21 Eu1 O1 87.8(3) . 2_655 ?
O21 Eu1 O10 147.1(3) . 2_655 ?
O21 Eu1 O12 81.6(3) . 2_655 ?
O21 Eu1 O20 81.4(3) . 2_655 ?
O21 Eu1 O13 79.8(4) . 2_655 ?
O21 Eu1 C6 20.5(4) . . ?
O13 Eu1 Ti4 128.0(2) 2_655 2_655 ?
O13 Eu1 Ti2 89.2(2) 2_655 2_655 ?
O13 Eu1 Ti3 32.8(2) 2_655 2_655 ?
O13 Eu1 C6 100.3(4) 2_655 . ?
C6 Eu1 Ti4 103.3(3) . 2_655 ?
C6 Eu1 Ti2 165.7(3) . 2_655 ?
C6 Eu1 Ti3 131.2(3) . 2_655 ?
Eu1 Ti1 Eu1 162.75(8) 2_655 . ?
O1 Ti1 Eu1 129.2(2) . . ?
O1 Ti1 Eu1 34.4(2) 2_655 . ?
O1 Ti1 Eu1 129.2(2) 2_655 2_655 ?
O1 Ti1 Eu1 34.4(2) . 2_655 ?
O1 Ti1 O1 100.3(4) 2_655 . ?
O1 Ti1 O6 92.4(3) 2_655 2_655 ?
O1 Ti1 O6 92.4(3) . . ?
O1 Ti1 O6 95.3(3) 2_655 . ?
O1 Ti1 O6 95.3(3) . 2_655 ?
O1 Ti1 O7 170.5(4) . . ?
O1 Ti1 O7 170.5(4) 2_655 2_655 ?
O1 Ti1 O7 89.0(3) 2_655 . ?
O1 Ti1 O7 89.0(3) . 2_655 ?
O6 Ti1 Eu1 76.8(2) 2_655 2_655 ?
O6 Ti1 Eu1 105.1(2) . 2_655 ?
O6 Ti1 Eu1 105.1(2) 2_655 . ?
O6 Ti1 Eu1 76.8(2) . . ?
O6 Ti1 O6 167.9(5) . 2_655 ?
O6 Ti1 O7 85.8(4) . 2_655 ?
O6 Ti1 O7 85.8(4) 2_655 . ?
O6 Ti1 O7 85.1(4) 2_655 2_655 ?
O6 Ti1 O7 85.1(4) . . ?
O7 Ti1 Eu1 59.0(3) 2_655 2_655 ?
O7 Ti1 Eu1 59.0(3) . . ?
O7 Ti1 Eu1 137.8(3) 2_655 . ?
O7 Ti1 Eu1 137.8(3) . 2_655 ?
O7 Ti1 O7 81.7(5) . 2_655 ?
Ti4 Ti4 Eu1 127.44(5) 2_655 2_655 ?
O1 Ti4 Eu1 46.5(2) . 2_655 ?
O1 Ti4 Ti4 85.7(2) . 2_655 ?
O1 Ti4 O4 93.9(3) . 2_655 ?
O1 Ti4 O4 95.6(3) . . ?
O1 Ti4 O8 90.0(3) . . ?
O1 Ti4 O18 173.6(4) . . ?
O4 Ti4 Eu1 113.0(2) . 2_655 ?
O4 Ti4 Eu1 139.0(2) 2_655 2_655 ?
O4 Ti4 Ti4 37.55(19) 2_655 2_655 ?
O4 Ti4 Ti4 40.2(2) . 2_655 ?
O4 Ti4 O4 75.4(3) . 2_655 ?
O4 Ti4 O8 160.6(3) . . ?
O4 Ti4 O18 89.9(3) . . ?
O8 Ti4 Eu1 84.2(2) . 2_655 ?
O8 Ti4 Ti4 122.2(3) . 2_655 ?
O8 Ti4 O4 85.7(3) . 2_655 ?
O8 Ti4 O18 85.9(3) . . ?
O10 Ti4 Eu1 42.0(2) . 2_655 ?
O10 Ti4 Ti4 137.6(2) . 2_655 ?
O10 Ti4 O1 85.7(3) . . ?
O10 Ti4 O4 175.1(3) . 2_655 ?
O10 Ti4 O4 99.7(3) . . ?
O10 Ti4 O8 99.2(3) . . ?
O10 Ti4 O18 90.0(4) . . ?
O18 Ti4 Eu1 127.9(3) . 2_655 ?
O18 Ti4 Ti4 100.7(3) . 2_655 ?
O18 Ti4 O4 90.8(3) . 2_655 ?
O10 Ti2 Eu1 43.0(2) . 2_655 ?
O10 Ti2 O11 86.8(4) . . ?
O10 Ti2 O15 88.3(3) . . ?
O10 Ti2 O19 169.9(4) . . ?
O14 Ti2 Eu1 39.5(2) . 2_655 ?
O14 Ti2 O10 82.5(3) . . ?
O14 Ti2 O11 164.7(4) . . ?
O14 Ti2 O15 90.2(4) . . ?
O14 Ti2 O19 94.0(5) . . ?
O11 Ti2 Eu1 128.6(3) . 2_655 ?
O11 Ti2 O15 78.5(4) . . ?
O3 Ti2 Eu1 104.1(3) . 2_655 ?
O3 Ti2 O10 98.6(4) . . ?
O3 Ti2 O14 100.5(4) . . ?
O3 Ti2 O11 91.9(4) . . ?
O3 Ti2 O15 167.9(4) . . ?
O3 Ti2 O19 91.3(4) . . ?
O15 Ti2 Eu1 87.8(3) . 2_655 ?
O19 Ti2 Eu1 132.5(4) . 2_655 ?
O19 Ti2 O11 94.7(5) . . ?
O19 Ti2 O15 82.2(4) . . ?
O14 Ti3 Eu1 39.5(2) . 2_655 ?
O14 Ti3 O2 86.2(4) . . ?
O14 Ti3 O17 87.2(4) . . ?
O14 Ti3 O9 90.7(4) . . ?
O13 Ti3 Eu1 45.8(3) . 2_655 ?
O13 Ti3 O14 84.7(4) . . ?
O13 Ti3 O2 91.7(5) . . ?
O13 Ti3 O17 170.6(5) . . ?
O13 Ti3 O9 92.1(4) . . ?
O2 Ti3 Eu1 82.6(3) . 2_655 ?
O2 Ti3 O17 92.4(5) . . ?
O2 Ti3 O9 174.8(5) . . ?
O17 Ti3 Eu1 126.6(4) . 2_655 ?
O17 Ti3 O9 83.3(5) . . ?
O9 Ti3 Eu1 97.5(3) . 2_655 ?
O5 Ti3 Eu1 141.4(5) . 2_655 ?
O5 Ti3 O14 178.2(5) . . ?
O5 Ti3 O13 96.5(5) . . ?
O5 Ti3 O2 92.5(5) . . ?
O5 Ti3 O17 91.7(6) . . ?
O5 Ti3 O9 90.6(5) . . ?
Ti1 O1 Eu1 121.0(3) . 2_655 ?
Ti1 O1 Ti4 134.1(4) . . ?
Ti4 O1 Eu1 99.8(3) . 2_655 ?
Ti4 O4 Ti4 102.2(3) . 2_655 ?
C22 O4 Ti4 126.6(7) . . ?
C22 O4 Ti4 128.7(7) . 2_655 ?
C1 O6 Ti1 134.7(8) . . ?
C4 O8 Ti4 127.5(8) . . ?
Ti4 O10 Eu1 108.0(3) . 2_655 ?
Ti4 O10 Ti2 143.4(4) . . ?
Ti2 O10 Eu1 103.6(3) . 2_655 ?
C4 O12 Eu1 136.0(8) . 2_655 ?
Ti2 O14 Eu1 109.6(4) . 2_655 ?
Ti2 O14 Ti3 129.4(4) . . ?
Ti3 O14 Eu1 107.4(4) . 2_655 ?
C1 O16 Eu1 144.8(8) . . ?
C14 O18 Ti4 137.7(10) . . ?
C36 O20 Eu1 134.8(13) . 2_655 ?
C6 O21 Eu1 117.1(10) . . ?
C14 O11 Ti2 136.1(10) . . ?
C69 O3 Ti2 137.1(11) . . ?
Ti3 O13 Eu1 101.4(5) . 2_655 ?
C78 O13 Eu1 127.3(9) . 2_655 ?
C78 O13 Ti3 131.2(10) . . ?
C6 O7 Ti1 144.5(10) . . ?
C16 O15 Ti2 127.1(12) . . ?
C36 O2 Ti3 127.3(10) . . ?
C24 O17 Ti3 128.4(13) . . ?
C16 O9 Ti3 134.2(11) . . ?
O6 C1 C12 114.8(12) . . ?
O16 C1 O6 122.7(11) . . ?
O16 C1 C12 122.5(12) . . ?
C24 O19 Ti2 134.2(15) . . ?
O8 C4 C10 115.4(12) . . ?
O12 C4 O8 126.4(12) . . ?
O12 C4 C10 118.2(12) . . ?
C81 O5 Ti3 140.0(18) . . ?
C81 O5 C114 74(2) . . ?
C114 O5 Ti3 144.6(19) . . ?
O21 C6 Eu1 42.5(7) . . ?
O21 C6 C26 114.1(15) . . ?
O7 C6 Eu1 84.1(9) . . ?
O7 C6 O21 126.5(15) . . ?
O7 C6 C26 119.4(16) . . ?
C26 C6 Eu1 156.4(12) . . ?
C8 C10 C4 119.5(9) . . ?
C8 C10 C28 120.0 . . ?
C28 C10 C4 120.5(9) . . ?
C10 C8 H8 120.0 . . ?
C10 C8 C34 120.0 . . ?
C34 C8 H8 120.0 . . ?
C8 C34 C72 117.5(10) . . ?
C52 C34 C8 120.0 . . ?
C52 C34 C72 122.3(11) . . ?
C34 C52 H52 120.0 . . ?
C56 C52 C34 120.0 . . ?
C56 C52 H52 120.0 . . ?
C52 C56 C28 120.0 . . ?
C52 C56 C100 123.3(9) . . ?
C28 C56 C100 116.7(9) . . ?
C10 C28 H28 120.0 . . ?
C56 C28 C10 120.0 . . ?
C56 C28 H28 120.0 . . ?
C20 C12 C1 120.3(9) . . ?
C20 C12 C38 120.0 . . ?
C38 C12 C1 119.7(9) . . ?
C12 C20 H20 120.0 . . ?
C42 C20 C12 120.0 . . ?
C42 C20 H20 120.0 . . ?
C20 C42 C54 120.0 . . ?
C20 C42 C96 123.6(9) . . ?
C54 C42 C96 116.1(9) . . ?
C42 C54 H54 120.0 . . ?
C62 C54 C42 120.0 . . ?
C62 C54 H54 120.0 . . ?
C54 C62 C38 120.0 . . ?
C54 C62 C27 121.6(9) . . ?
C38 C62 C27 117.3(9) . . ?
C12 C38 H38 120.0 . . ?
C62 C38 C12 120.0 . . ?
C62 C38 H38 120.0 . . ?
O18 C14 C60 116.3(17) . . ?
O11 C14 O18 119.7(14) . . ?
O11 C14 C60 124.0(17) . . ?
O15 C16 O9 128.1(17) . . ?
O15 C16 C30 116.4(19) . . ?
O9 C16 C30 114.5(17) . . ?
O4 C22 H22A 110.2 . . ?
O4 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C76 C22 O4 107.4(13) . . ?
C76 C22 H22A 110.2 . . ?
C76 C22 H22B 110.2 . . ?
O17 C24 C40 116.5(19) . . ?
O19 C24 O17 126.4(19) . . ?
O19 C24 C40 117(2) . . ?
C18 C26 C6 122.3(11) . . ?
C18 C26 C50 120.0 . . ?
C50 C26 C6 117.7(11) . . ?
C26 C18 H18 120.0 . . ?
C26 C18 C70 120.0 . . ?
C70 C18 H18 120.0 . . ?
C18 C70 C82 120.0 . . ?
C18 C70 C90 121.2(10) . . ?
C82 C70 C90 117.1(10) . . ?
C70 C82 H82 120.0 . . ?
C70 C82 C104 120.0 . . ?
C104 C82 H82 120.0 . . ?
C82 C104 C39 120.6(11) . . ?
C50 C104 C82 120.0 . . ?
C50 C104 C39 119.1(11) . . ?
C26 C50 H50 120.0 . . ?
C104 C50 C26 120.0 . . ?
C104 C50 H50 120.0 . . ?
O20 C36 O2 125.4(17) . . ?
O20 C36 C44 124.9(19) . . ?
O2 C36 C44 109.7(16) . . ?
C74 C40 C24 118.8(16) . . ?
C74 C40 C46 120.0 . . ?
C46 C40 C24 121.0(16) . . ?
C40 C74 H74 120.0 . . ?
C40 C74 C2 120.0 . . ?
C2 C74 H74 120.0 . . ?
C74 C2 C85 118.1(15) . . ?
C58 C2 C74 120.0 . . ?
C58 C2 C85 121.6(15) . . ?
C2 C58 H58 120.0 . . ?
C2 C58 C32 120.0 . . ?
C32 C58 H58 120.0 . . ?
C58 C32 C46 120.0 . . ?
C58 C32 C92 121.3(15) . . ?
C46 C32 C92 118.7(15) . . ?
C40 C46 H46 120.0 . . ?
C32 C46 C40 120.0 . . ?
C32 C46 H46 120.0 . . ?
C64 C44 C36 124.7(14) . . ?
C64 C44 C86 120.0 . . ?
C86 C44 C36 115.2(14) . . ?
C44 C64 H64 120.0 . . ?
C98 C64 C44 120.0 . . ?
C98 C64 H64 120.0 . . ?
C64 C98 C77 112.7(13) . . ?
C102 C98 C64 120.0 . . ?
C102 C98 C77 127.0(13) . . ?
C98 C102 H102 120.0 . . ?
C13 C102 C98 120.0 . . ?
C13 C102 H102 120.0 . . ?
C102 C13 C86 120.0 . . ?
C102 C13 C80 122.1(14) . . ?
C86 C13 C80 115.4(14) . . ?
C44 C86 H86 120.0 . . ?
C13 C86 C44 120.0 . . ?
C13 C86 H86 120.0 . . ?
C30 C48 H48 120.0 . . ?
C30 C48 C84 120.0 . . ?
C84 C48 H48 120.0 . . ?
C48 C30 C16 118.9(14) . . ?
C68 C30 C16 120.9(14) . . ?
C68 C30 C48 120.0 . . ?
C30 C68 H68 120.0 . . ?
C29 C68 C30 120.0 . . ?
C29 C68 H68 120.0 . . ?
C68 C29 C7 120.0 . . ?
C68 C29 C89 112.4(13) . . ?
C7 C29 C89 126.5(14) . . ?
C29 C7 H7 120.0 . . ?
C84 C7 C29 120.0 . . ?
C84 C7 H7 120.0 . . ?
C48 C84 C73 117.3(13) . . ?
C7 C84 C48 120.0 . . ?
C7 C84 C73 122.3(13) . . ?
C34 C72 C91 112.6(14) . . ?
C34 C72 C49 106.1(15) . . ?
C34 C72 C25 117.1(15) . . ?
C91 C72 C49 109.3(19) . . ?
C91 C72 C25 94.1(18) . . ?
C25 C72 C49 117.1(19) . . ?
C22 C76 H76A 109.5 . . ?
C22 C76 H76B 109.5 . . ?
C22 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O13 C78 H78A 109.4 . . ?
O13 C78 H78B 109.4 . . ?
O13 C78 C88 111.4(15) . . ?
H78A C78 H78B 108.0 . . ?
C88 C78 H78A 109.4 . . ?
C88 C78 H78B 109.4 . . ?
C13 C80 C31 128.4(19) . . ?
C13 C80 C63 100.1(17) . . ?
C13 C80 C21 127(2) . . ?
C31 C80 C21 97.0(16) . . ?
C63 C80 C31 92.2(19) . . ?
C63 C80 C21 105.2(19) . . ?
C78 C88 H88A 109.5 . . ?
C78 C88 H88B 109.5 . . ?
C78 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C70 C90 C43 115.6(14) . . ?
C70 C90 C99 112.5(12) . . ?
C70 C90 C110 98.9(13) . . ?
C99 C90 C43 108.9(8) . . ?
C99 C90 C110 111.0(8) . . ?
C110 C90 C43 109.5(8) . . ?
C32 C92 C57 115.0(19) . . ?
C32 C92 C67 105.4(19) . . ?
C32 C92 C23 112.6(17) . . ?
C57 C92 C67 106(2) . . ?
C57 C92 C23 111(2) . . ?
C23 C92 C67 106(2) . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C27 C94 H94A 109.5 . . ?
C27 C94 H94B 109.5 . . ?
C27 C94 H94C 109.5 . . ?
C42 C96 C35 113.6(12) . . ?
C42 C96 C5 110.6(12) . . ?
C42 C96 C41 104.6(13) . . ?
C35 C96 C41 108.7(8) . . ?
C5 C96 C35 110.9(8) . . ?
C5 C96 C41 108.2(8) . . ?
C56 C100 C71 110.1(12) . . ?
C56 C100 C37 114.3(13) . . ?
C56 C100 C106 109.0(13) . . ?
C71 C100 C37 108.5(8) . . ?
C71 C100 C106 108.8(8) . . ?
C37 C100 C106 106.0(8) . . ?
C62 C27 C94 105.7(14) . . ?
C62 C27 C33 113.2(13) . . ?
C62 C27 C105 115.3(15) . . ?
C94 C27 C105 118.0(18) . . ?
C33 C27 C94 109.2(16) . . ?
C33 C27 C105 95.3(16) . . ?
C92 C57 H57A 109.5 . . ?
C92 C57 H57B 109.5 . . ?
C92 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C39 C59 H59A 109.5 . . ?
C39 C59 H59B 109.5 . . ?
C39 C59 H59C 109.5 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C53 120.0 . . ?
C53 C61 H61 120.0 . . ?
C61 C60 C14 119.0(13) . . ?
C61 C60 C66 120.0 . . ?
C66 C60 C14 120.9(13) . . ?
C60 C66 H66 120.0 . . ?
C15 C66 C60 120.0 . . ?
C15 C66 H66 120.0 . . ?
C66 C15 C83 123.4(13) . . ?
C55 C15 C66 120.0 . . ?
C55 C15 C83 116.6(13) . . ?
C15 C55 H55 120.0 . . ?
C15 C55 C53 120.0 . . ?
C53 C55 H55 120.0 . . ?
C61 C53 C75 125.5(15) . . ?
C55 C53 C61 120.0 . . ?
C55 C53 C75 114.3(15) . . ?
C80 C31 H31A 109.5 . . ?
C80 C31 H31B 109.5 . . ?
C80 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C80 C63 H63A 109.5 . . ?
C80 C63 H63B 109.5 . . ?
C80 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C39 C65 H65A 109.5 . . ?
C39 C65 H65B 109.5 . . ?
C39 C65 H65C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C92 C67 H67A 109.5 . . ?
C92 C67 H67B 109.5 . . ?
C92 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C83 C17 H17A 109.5 . . ?
C83 C17 H17B 109.5 . . ?
C83 C17 H17C 109.5 . . ?
O3 C69 H69A 107.0 . . ?
O3 C69 H69B 107.0 . . ?
H69A C69 H69B 106.8 . . ?
C9 C69 O3 121.1(16) . . ?
C9 C69 H69A 107.0 . . ?
C9 C69 H69B 107.0 . . ?
C96 C35 H35A 109.5 . . ?
C96 C35 H35B 109.5 . . ?
C96 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C100 C71 H71A 109.5 . . ?
C100 C71 H71B 109.5 . . ?
C100 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C9 H9A 109.5 . . ?
C69 C9 H9B 109.5 . . ?
C69 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C84 C73 C93 116.7(16) . . ?
C84 C73 C51 112.8(16) . . ?
C84 C73 C79 104.7(16) . . ?
C93 C73 C51 107.2(8) . . ?
C79 C73 C93 108.0(8) . . ?
C79 C73 C51 106.9(8) . . ?
C100 C37 H37A 109.5 . . ?
C100 C37 H37B 109.5 . . ?
C100 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C53 C75 C19 105(2) . . ?
C53 C75 C113 114(2) . . ?
C53 C75 C112 111(2) . . ?
C19 C75 C113 112(2) . . ?
C19 C75 C112 112(3) . . ?
C113 C75 C112 103(2) . . ?
C75 C19 H19A 109.5 . . ?
C75 C19 H19B 109.5 . . ?
C75 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C98 C77 C45 108.4(16) . . ?
C98 C77 C97 116.7(16) . . ?
C98 C77 C101 106.1(14) . . ?
C45 C77 C97 107.7(8) . . ?
C101 C77 C45 108.9(8) . . ?
C101 C77 C97 108.8(8) . . ?
C104 C39 C59 112.4(14) . . ?
C104 C39 C65 113.2(15) . . ?
C104 C39 C47 104.8(13) . . ?
C59 C39 C65 108.0(8) . . ?
C59 C39 C47 109.8(8) . . ?
C47 C39 C65 108.5(8) . . ?
C96 C5 H5A 109.5 . . ?
C96 C5 H5B 109.5 . . ?
C96 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O5 C81 H81A 109.2 . . ?
O5 C81 H81B 109.2 . . ?
O5 C81 C87 112(2) . . ?
O5 C81 C114 53.3(11) . . ?
H81A C81 H81B 107.9 . . ?
C87 C81 H81A 109.2 . . ?
C87 C81 H81B 109.2 . . ?
C87 C81 C114 101(3) . . ?
C114 C81 H81A 149.2 . . ?
C114 C81 H81B 64.1 . . ?
C96 C41 H41A 109.5 . . ?
C96 C41 H41B 109.5 . . ?
C96 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C15 C83 C17 115.2(15) . . ?
C15 C83 C11 110.3(16) . . ?
C15 C83 C107 104.1(17) . . ?
C17 C83 C11 109.4(8) . . ?
C17 C83 C107 109.5(9) . . ?
C107 C83 C11 107.9(8) . . ?
C80 C21 H21A 109.5 . . ?
C80 C21 H21B 109.5 . . ?
C80 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C85 C95 124.7(18) . . ?
C2 C85 C103 106.3(17) . . ?
C2 C85 C111 93.8(16) . . ?
C103 C85 C95 110.3(9) . . ?
C103 C85 C111 111.1(9) . . ?
C111 C85 C95 109.5(9) . . ?
C90 C43 H43A 109.5 . . ?
C90 C43 H43B 109.5 . . ?
C90 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C11 H11A 109.5 . . ?
C83 C11 H11B 109.5 . . ?
C83 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C89 C3 110.7(17) . . ?
C29 C89 C108 120.8(18) . . ?
C29 C89 C109 101.1(15) . . ?
C3 C89 C108 107.1(8) . . ?
C109 C89 C3 108.5(9) . . ?
C109 C89 C108 108.1(8) . . ?
C77 C45 H45A 109.5 . . ?
C77 C45 H45B 109.5 . . ?
C77 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C72 C91 H91A 109.5 . . ?
C72 C91 H91B 109.5 . . ?
C72 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 C23 H23A 109.5 . . ?
C92 C23 H23B 109.5 . . ?
C92 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C39 C47 H47A 109.5 . . ?
C39 C47 H47B 109.5 . . ?
C39 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C85 C95 H95A 109.5 . . ?
C85 C95 H95B 109.5 . . ?
C85 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C89 C3 H3A 109.5 . . ?
C89 C3 H3B 109.5 . . ?
C89 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C77 C97 H97A 109.5 . . ?
C77 C97 H97B 109.5 . . ?
C77 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C72 C49 H49A 109.5 . . ?
C72 C49 H49B 109.5 . . ?
C72 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C90 C99 H99A 109.5 . . ?
C90 C99 H99B 109.5 . . ?
C90 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C72 C25 H25A 109.5 . . ?
C72 C25 H25B 109.5 . . ?
C72 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C77 C101 H10A 109.5 . . ?
C77 C101 H10B 109.5 . . ?
C77 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C73 C51 H51A 109.5 . . ?
C73 C51 H51B 109.5 . . ?
C73 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C85 C103 H10D 109.5 . . ?
C85 C103 H10E 109.5 . . ?
C85 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C27 C105 H10G 109.5 . . ?
C27 C105 H10H 109.5 . . ?
C27 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C89 C108 H10J 109.5 . . ?
C89 C108 H10K 109.5 . . ?
C89 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C83 C107 H10M 109.5 . . ?
C83 C107 H10N 109.5 . . ?
C83 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C85 C111 H11D 109.5 . . ?
C85 C111 H11E 109.5 . . ?
C85 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C73 C79 H79A 109.5 . . ?
C73 C79 H79B 109.5 . . ?
C73 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75 C113 H11G 109.5 . . ?
C75 C113 H11H 109.5 . . ?
C75 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C90 C110 H11J 109.5 . . ?
C90 C110 H11K 109.5 . . ?
C90 C110 H11L 109.5 . . ?
H11J C110 H11K 109.5 . . ?
H11J C110 H11L 109.5 . . ?
H11K C110 H11L 109.5 . . ?
C100 C106 H10P 109.5 . . ?
C100 C106 H10Q 109.5 . . ?
C100 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C89 C109 H10S 109.5 . . ?
C89 C109 H10T 109.5 . . ?
C89 C109 H10U 109.5 . . ?
H10S C109 H10T 109.5 . . ?
H10S C109 H10U 109.5 . . ?
H10T C109 H10U 109.5 . . ?
C75 C112 H11M 109.5 . . ?
C75 C112 H11N 109.5 . . ?
C75 C112 H11O 109.5 . . ?
H11M C112 H11N 109.5 . . ?
H11M C112 H11O 109.5 . . ?
H11N C112 H11O 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
C114 C115 H11P 109.5 . . ?
C114 C115 H11Q 109.5 . . ?
C114 C115 H11R 109.5 . . ?
O5 C114 C81 52.6(11) . . ?
O5 C114 H11S 108.4 . . ?
O5 C114 H11T 108.4 . . ?
C81 C114 H11S 157.6 . . ?
C81 C114 H11T 73.0 . . ?
C115 C114 O5 115(3) . . ?
C115 C114 C81 92(3) . . ?
C115 C114 H11S 108.4 . . ?
C115 C114 H11T 108.4 . . ?
H11S C114 H11T 107.5 . . ?

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
Eu1 Ti1 O1 Eu1 171.61(13) . . . 2_655 ?
Eu1 Ti1 O1 Ti4 22.3(6) . . . . ?
Eu1 Ti1 O1 Ti4 -149.3(7) 2_655 . . . ?
Eu1 Ti4 O10 Ti2 148.5(8) 2_655 . . . ?
Eu1 Ti2 O14 Ti3 134.7(7) 2_655 . . . ?
Eu1 Ti2 O3 C69 45.7(14) 2_655 . . . ?
Eu1 Ti3 O5 C81 112(3) 2_655 . . . ?
Eu1 Ti3 O5 C114 -88(3) 2_655 . . . ?
Eu1 O12 C4 O8 -4(2) 2_655 . . . ?
Eu1 O12 C4 C10 176.1(7) 2_655 . . . ?
Eu1 O16 C1 O6 -7(2) . . . . ?
Eu1 O16 C1 C12 172.2(8) . . . . ?
Eu1 O20 C36 O2 -19(3) 2_655 . . . ?
Eu1 O20 C36 C44 163.1(11) 2_655 . . . ?
Eu1 O21 C6 O7 -5(2) . . . . ?
Eu1 O21 C6 C26 176.8(8) . . . . ?
Eu1 O13 C78 C88 -93.7(15) 2_655 . . . ?
Eu1 C6 C26 C18 16(3) . . . . ?
Eu1 C6 C26 C50 -164.5(19) . . . . ?
Ti1 O6 C1 O16 4(2) . . . . ?
Ti1 O6 C1 C12 -175.6(7) . . . . ?
Ti1 O7 C6 Eu1 62.8(18) . . . . ?
Ti1 O7 C6 O21 66(3) . . . . ?
Ti1 O7 C6 C26 -115.6(17) . . . . ?
Ti4 Ti4 O10 Eu1 97.6(3) 2_655 . . 2_655 ?
Ti4 Ti4 O10 Ti2 -113.9(6) 2_655 . . . ?
Ti4 O4 C22 C76 111.5(12) . . . . ?
Ti4 O4 C22 C76 -89.8(13) 2_655 . . . ?
Ti4 O8 C4 O12 7(2) . . . . ?
Ti4 O8 C4 C10 -173.7(7) . . . . ?
Ti4 O18 C14 O11 -5(3) . . . . ?
Ti4 O18 C14 C60 174.8(10) . . . . ?
Ti2 O11 C14 O18 29(3) . . . . ?
Ti2 O11 C14 C60 -150.7(12) . . . . ?
Ti2 O3 C69 C9 46(3) . . . . ?
Ti2 O15 C16 O9 28(3) . . . . ?
Ti2 O15 C16 C30 -139.9(12) . . . . ?
Ti2 O19 C24 O17 9(3) . . . . ?
Ti2 O19 C24 C40 -171.0(8) . . . . ?
Ti3 O13 C78 C88 88.2(18) . . . . ?
Ti3 O2 C36 O20 -3(3) . . . . ?
Ti3 O2 C36 C44 175.4(10) . . . . ?
Ti3 O17 C24 O19 23(3) . . . . ?
Ti3 O17 C24 C40 -156.7(9) . . . . ?
Ti3 O9 C16 O15 0(3) . . . . ?
Ti3 O9 C16 C30 168.2(10) . . . . ?
Ti3 O5 C81 C87 80(4) . . . . ?
Ti3 O5 C81 C114 168(3) . . . . ?
Ti3 O5 C114 C81 -167(3) . . . . ?
Ti3 O5 C114 C115 -95(4) . . . . ?
O1 Ti1 O1 Eu1 150.6(4) 2_655 . . 2_655 ?
O1 Ti1 O1 Ti4 1.3(3) 2_655 . . . ?
O1 Ti4 O10 Eu1 18.8(3) . . . 2_655 ?
O1 Ti4 O10 Ti2 167.3(7) . . . . ?
O4 Ti4 O10 Eu1 113.7(3) . . . 2_655 ?
O4 Ti4 O10 Ti2 -97.8(7) . . . . ?
O6 Ti1 O1 Eu1 57.2(4) 2_655 . . 2_655 ?
O6 Ti1 O1 Eu1 -113.5(4) . . . 2_655 ?
O6 Ti1 O1 Ti4 97.2(5) . . . . ?
O6 Ti1 O1 Ti4 -92.1(5) 2_655 . . . ?
O6 C1 C12 C20 -3.4(15) . . . . ?
O6 C1 C12 C38 175.4(9) . . . . ?
O8 Ti4 O10 Eu1 -70.5(3) . . . 2_655 ?
O8 Ti4 O10 Ti2 78.0(7) . . . . ?
O8 C4 C10 C8 160.1(10) . . . . ?
O8 C4 C10 C28 -19.4(16) . . . . ?
O10 Ti2 O14 Eu1 2.0(3) . . . 2_655 ?
O10 Ti2 O14 Ti3 136.8(6) . . . . ?
O10 Ti2 O3 C69 89.3(14) . . . . ?
O12 C4 C10 C8 -20.2(16) . . . . ?
O12 C4 C10 C28 160.4(10) . . . . ?
O14 Ti2 O3 C69 5.4(15) . . . . ?
O16 C1 C12 C20 177.1(10) . . . . ?
O16 C1 C12 C38 -4.1(17) . . . . ?
O18 Ti4 O10 Eu1 -156.4(3) . . . 2_655 ?
O18 Ti4 O10 Ti2 -7.9(7) . . . . ?
O18 C14 C60 C61 176.2(12) . . . . ?
O18 C14 C60 C66 -1(2) . . . . ?
O20 C36 C44 C64 -151.7(16) . . . . ?
O20 C36 C44 C86 30(2) . . . . ?
O21 C6 C26 C18 10.5(18) . . . . ?
O21 C6 C26 C50 -169.9(11) . . . . ?
O11 Ti2 O14 Eu1 -44.0(16) . . . 2_655 ?
O11 Ti2 O14 Ti3 90.8(15) . . . . ?
O11 Ti2 O3 C69 176.3(14) . . . . ?
O11 C14 C60 C61 -4(2) . . . . ?
O11 C14 C60 C66 178.9(14) . . . . ?
O3 Ti2 O14 Eu1 99.5(4) . . . 2_655 ?
O3 Ti2 O14 Ti3 -125.8(6) . . . . ?
O13 Ti3 O5 C81 101(3) . . . . ?
O13 Ti3 O5 C114 -98(3) . . . . ?
O7 Ti1 O1 Eu1 -27.8(4) 2_655 . . 2_655 ?
O7 Ti1 O1 Ti4 -177.1(5) 2_655 . . . ?
O7 C6 C26 C18 -168.0(12) . . . . ?
O7 C6 C26 C50 11.5(18) . . . . ?
O15 Ti2 O14 Eu1 -86.2(4) . . . 2_655 ?
O15 Ti2 O14 Ti3 48.5(6) . . . . ?
O15 Ti2 O3 C69 -146(2) . . . . ?
O15 C16 C30 C48 -28(2) . . . . ?
O15 C16 C30 C68 147.2(14) . . . . ?
O2 Ti3 O5 C81 -167(3) . . . . ?
O2 Ti3 O5 C114 -6(3) . . . . ?
O2 C36 C44 C64 30(2) . . . . ?
O2 C36 C44 C86 -148.1(13) . . . . ?
O17 Ti3 O5 C81 -74(3) . . . . ?
O17 Ti3 O5 C114 86(3) . . . . ?
O17 C24 C40 C74 176.6(12) . . . . ?
O17 C24 C40 C46 2(2) . . . . ?
O9 Ti3 O5 C81 9(3) . . . . ?
O9 Ti3 O5 C114 170(3) . . . . ?
O9 C16 C30 C48 162.5(13) . . . . ?
O9 C16 C30 C68 -22(2) . . . . ?
C1 C12 C20 C42 178.7(11) . . . . ?
C1 C12 C38 C62 -178.8(10) . . . . ?
O19 Ti2 O14 Eu1 -168.5(4) . . . 2_655 ?
O19 Ti2 O14 Ti3 -33.7(6) . . . . ?
O19 Ti2 O3 C69 -88.9(14) . . . . ?
O19 C24 C40 C74 -3(2) . . . . ?
O19 C24 C40 C46 -177.6(13) . . . . ?
C4 C10 C8 C34 -179.4(12) . . . . ?
C4 C10 C28 C56 179.4(12) . . . . ?
O5 C81 C114 C115 -121(3) . . . . ?
C6 C26 C18 C70 179.6(13) . . . . ?
C6 C26 C50 C104 -179.6(12) . . . . ?
C10 C8 C34 C52 0.0 . . . . ?
C10 C8 C34 C72 175.8(15) . . . . ?
C8 C10 C28 C56 0.0 . . . . ?
C8 C34 C52 C56 0.0 . . . . ?
C8 C34 C72 C91 139.7(17) . . . . ?
C8 C34 C72 C49 -100.7(18) . . . . ?
C8 C34 C72 C25 32(2) . . . . ?
C34 C52 C56 C28 0.0 . . . . ?
C34 C52 C56 C100 -179.1(15) . . . . ?
C52 C34 C72 C91 -45(2) . . . . ?
C52 C34 C72 C49 75(2) . . . . ?
C52 C34 C72 C25 -152.1(17) . . . . ?
C52 C56 C28 C10 0.0 . . . . ?
C52 C56 C100 C71 -5.2(16) . . . . ?
C52 C56 C100 C37 -127.6(11) . . . . ?
C52 C56 C100 C106 114.0(12) . . . . ?
C28 C10 C8 C34 0.0 . . . . ?
C28 C56 C100 C71 175.7(10) . . . . ?
C28 C56 C100 C37 53.3(15) . . . . ?
C28 C56 C100 C106 -65.1(14) . . . . ?
C12 C20 C42 C54 0.0 . . . . ?
C12 C20 C42 C96 -174.5(12) . . . . ?
C20 C12 C38 C62 0.0 . . . . ?
C20 C42 C54 C62 0.0 . . . . ?
C20 C42 C96 C35 -148.3(10) . . . . ?
C20 C42 C96 C5 -22.9(14) . . . . ?
C20 C42 C96 C41 93.3(12) . . . . ?
C42 C54 C62 C38 0.0 . . . . ?
C42 C54 C62 C27 -168.2(14) . . . . ?
C54 C42 C96 C35 36.9(13) . . . . ?
C54 C42 C96 C5 162.4(9) . . . . ?
C54 C42 C96 C41 -81.4(11) . . . . ?
C54 C62 C38 C12 0.0 . . . . ?
C54 C62 C27 C94 -128.7(14) . . . . ?
C54 C62 C27 C33 -9(2) . . . . ?
C54 C62 C27 C105 99.1(16) . . . . ?
C38 C12 C20 C42 0.0 . . . . ?
C38 C62 C27 C94 62.9(17) . . . . ?
C38 C62 C27 C33 -177.6(14) . . . . ?
C38 C62 C27 C105 -69.3(18) . . . . ?
C14 C60 C66 C15 177.3(16) . . . . ?
C16 C30 C68 C29 -175.0(15) . . . . ?
C24 C40 C74 C2 -174.4(12) . . . . ?
C24 C40 C46 C32 174.3(12) . . . . ?
C26 C18 C70 C82 0.0 . . . . ?
C26 C18 C70 C90 -164.6(15) . . . . ?
C18 C26 C50 C104 0.0 . . . . ?
C18 C70 C82 C104 0.0 . . . . ?
C18 C70 C90 C43 37.8(17) . . . . ?
C18 C70 C90 C99 163.8(11) . . . . ?
C18 C70 C90 C110 -79.0(14) . . . . ?
C70 C82 C104 C50 0.0 . . . . ?
C70 C82 C104 C39 -173.8(14) . . . . ?
C82 C70 C90 C43 -127.2(12) . . . . ?
C82 C70 C90 C99 -1.3(16) . . . . ?
C82 C70 C90 C110 116.0(11) . . . . ?
C82 C104 C50 C26 0.0 . . . . ?
C82 C104 C39 C59 -17.6(16) . . . . ?
C82 C104 C39 C65 105.0(14) . . . . ?
C82 C104 C39 C47 -136.9(11) . . . . ?
C50 C26 C18 C70 0.0 . . . . ?
C50 C104 C39 C59 168.5(10) . . . . ?
C50 C104 C39 C65 -68.8(15) . . . . ?
C50 C104 C39 C47 49.2(14) . . . . ?
C36 C44 C64 C98 -177.9(15) . . . . ?
C36 C44 C86 C13 178.1(14) . . . . ?
C40 C74 C2 C58 0.0 . . . . ?
C40 C74 C2 C85 -173.7(15) . . . . ?
C74 C40 C46 C32 0.0 . . . . ?
C74 C2 C58 C32 0.0 . . . . ?
C74 C2 C85 C95 24(2) . . . . ?
C74 C2 C85 C103 154.1(11) . . . . ?
C74 C2 C85 C111 -92.7(13) . . . . ?
C2 C58 C32 C46 0.0 . . . . ?
C2 C58 C32 C92 177.3(17) . . . . ?
C58 C2 C85 C95 -149.4(14) . . . . ?
C58 C2 C85 C103 -19.5(16) . . . . ?
C58 C2 C85 C111 93.7(13) . . . . ?
C58 C32 C46 C40 0.0 . . . . ?
C58 C32 C92 C57 -135.1(18) . . . . ?
C58 C32 C92 C67 108.4(17) . . . . ?
C58 C32 C92 C23 -6(3) . . . . ?
C46 C40 C74 C2 0.0 . . . . ?
C46 C32 C92 C57 42(3) . . . . ?
C46 C32 C92 C67 -74(2) . . . . ?
C46 C32 C92 C23 171.2(17) . . . . ?
C44 C64 C98 C102 0.0 . . . . ?
C44 C64 C98 C77 -174.0(14) . . . . ?
C64 C44 C86 C13 0.0 . . . . ?
C64 C98 C102 C13 0.0 . . . . ?
C64 C98 C77 C45 -71.2(14) . . . . ?
C64 C98 C77 C97 50.6(16) . . . . ?
C64 C98 C77 C101 171.9(10) . . . . ?
C98 C102 C13 C86 0.0 . . . . ?
C98 C102 C13 C80 161.4(18) . . . . ?
C102 C98 C77 C45 115.3(14) . . . . ?
C102 C98 C77 C97 -122.9(14) . . . . ?
C102 C98 C77 C101 -1.6(18) . . . . ?
C102 C13 C86 C44 0.0 . . . . ?
C102 C13 C80 C31 -175(2) . . . . ?
C102 C13 C80 C63 84.4(18) . . . . ?
C102 C13 C80 C21 -33(3) . . . . ?
C86 C44 C64 C98 0.0 . . . . ?
C86 C13 C80 C31 -12(3) . . . . ?
C86 C13 C80 C63 -113.4(15) . . . . ?
C86 C13 C80 C21 129(2) . . . . ?
C48 C30 C68 C29 0.0 . . . . ?
C48 C84 C73 C93 11.4(19) . . . . ?
C48 C84 C73 C51 -113.3(13) . . . . ?
C48 C84 C73 C79 130.8(12) . . . . ?
C30 C48 C84 C7 0.0 . . . . ?
C30 C48 C84 C73 172.8(16) . . . . ?
C30 C68 C29 C7 0.0 . . . . ?
C30 C68 C29 C89 168.9(16) . . . . ?
C68 C29 C7 C84 0.0 . . . . ?
C68 C29 C89 C3 68.4(15) . . . . ?
C68 C29 C89 C108 -57.8(18) . . . . ?
C68 C29 C89 C109 -176.8(12) . . . . ?
C29 C7 C84 C48 0.0 . . . . ?
C29 C7 C84 C73 -172.4(17) . . . . ?
C7 C29 C89 C3 -123.6(15) . . . . ?
C7 C29 C89 C108 110.2(17) . . . . ?
C7 C29 C89 C109 -8.8(18) . . . . ?
C7 C84 C73 C93 -175.9(12) . . . . ?
C7 C84 C73 C51 59.3(17) . . . . ?
C7 C84 C73 C79 -56.6(16) . . . . ?
C84 C48 C30 C16 175.1(14) . . . . ?
C84 C48 C30 C68 0.0 . . . . ?
C72 C34 C52 C56 -175.6(16) . . . . ?
C80 C13 C86 C44 -162.6(16) . . . . ?
C90 C70 C82 C104 165.2(15) . . . . ?
C92 C32 C46 C40 -177.4(16) . . . . ?
C96 C42 C54 C62 174.9(11) . . . . ?
C100 C56 C28 C10 179.1(14) . . . . ?
C27 C62 C38 C12 168.7(13) . . . . ?
C61 C60 C66 C15 0.0 . . . . ?
C61 C53 C75 C19 73(3) . . . . ?
C61 C53 C75 C113 -164.5(19) . . . . ?
C61 C53 C75 C112 -49(3) . . . . ?
C60 C61 C53 C55 0.0 . . . . ?
C60 C61 C53 C75 174(2) . . . . ?
C60 C66 C15 C55 0.0 . . . . ?
C60 C66 C15 C83 177.3(19) . . . . ?
C66 C15 C55 C53 0.0 . . . . ?
C66 C15 C83 C17 8(2) . . . . ?
C66 C15 C83 C11 -116.4(14) . . . . ?
C66 C15 C83 C107 128.0(14) . . . . ?
C15 C55 C53 C61 0.0 . . . . ?
C15 C55 C53 C75 -175(2) . . . . ?
C55 C15 C83 C17 -174.5(12) . . . . ?
C55 C15 C83 C11 61.0(16) . . . . ?
C55 C15 C83 C107 -54.6(15) . . . . ?
C55 C53 C75 C19 -113(2) . . . . ?
C55 C53 C75 C113 10(3) . . . . ?
C55 C53 C75 C112 125(2) . . . . ?
C53 C61 C60 C14 -177.3(16) . . . . ?
C53 C61 C60 C66 0.0 . . . . ?
C77 C98 C102 C13 173.1(17) . . . . ?
C39 C104 C50 C26 173.9(14) . . . . ?
C81 O5 C114 C115 72(4) . . . . ?
C83 C15 C55 C53 -177.5(17) . . . . ?
C85 C2 C58 C32 173.5(15) . . . . ?
C87 C81 C114 O5 109(3) . . . . ?
C87 C81 C114 C115 -12(3) . . . . ?
C89 C29 C7 C84 -167.2(18) . . . . ?
C114 O5 C81 C87 -88(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 263 43 ' '
2 0.500 0.500 0.000 263 43 ' '
3 0.017 0.509 0.035 10 -1 ' '
4 0.517 0.009 0.035 10 -1 ' '
5 0.242 0.140 0.158 91 0 ' '
6 0.742 0.640 0.158 91 0 ' '
7 0.081 0.472 0.095 10 0 ' '
8 0.581 0.972 0.095 10 0 ' '
9 0.308 0.716 0.137 55 6 ' '
10 0.808 0.216 0.137 55 6 ' '
11 0.402 0.075 0.148 14 1 ' '
12 0.902 0.575 0.148 14 1 ' '
13 0.258 0.640 0.342 91 0 ' '
14 0.758 0.140 0.342 91 0 ' '
15 0.192 0.216 0.363 55 6 ' '
16 0.692 0.716 0.363 55 6 ' '
17 0.097 0.575 0.352 14 1 ' '
18 0.597 0.075 0.352 14 1 ' '
19 0.000 0.000 0.500 263 43 ' '
20 0.419 0.972 0.405 10 0 ' '
21 0.500 0.500 0.500 263 43 ' '
22 0.919 0.472 0.405 10 0 ' '
23 0.483 0.009 0.465 10 -1 ' '
24 0.983 0.509 0.465 10 -1 ' '
25 0.018 0.491 0.536 10 -1 ' '
26 0.518 -0.009 0.536 10 -1 ' '
27 0.242 0.860 0.658 91 0 ' '
28 0.742 0.360 0.658 91 0 ' '
29 0.081 0.528 0.595 10 0 ' '
30 0.581 0.028 0.595 10 0 ' '
31 0.308 0.284 0.637 55 6 ' '
32 0.808 0.784 0.637 55 6 ' '
33 0.402 0.925 0.648 14 1 ' '
34 0.902 0.425 0.648 14 1 ' '
35 0.258 0.360 0.842 91 0 ' '
36 0.758 0.860 0.842 91 0 ' '
37 0.192 0.784 0.863 56 6 ' '
38 0.692 0.284 0.863 56 6 ' '
39 0.097 0.425 0.852 14 1 ' '
40 0.597 0.925 0.852 14 1 ' '
41 0.419 0.028 0.905 10 0 ' '
42 0.919 0.528 0.905 10 0 ' '
43 0.482 0.991 0.964 10 -1 ' '
44 0.982 0.491 0.964 10 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_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 2.304
_oxdiff_exptl_absorpt_empirical_full_min 0.481
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_La2Ti7
_database_code_depnum_ccdc_archive 'CCDC 2392364'
loop_
_audit_author_name
_audit_author_address
'Xiang-Jian Kong'
;Xiamen University
China
;
_audit_update_record             
;
2024-10-19 deposited with the CCDC.	2024-11-15 downloaded from the CCDC.
;
_audit_creation_date             2024-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C226 H334 La2 O42 Ti7'
_chemical_formula_sum            'C226 H334 La2 O42 Ti7'
_chemical_formula_weight         4336.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         C226H334La2O42Ti7
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'
La La -1.4094 9.0376 '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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.7274(5)
_cell_length_b                   22.4287(5)
_cell_length_c                   31.2329(6)
_cell_angle_alpha                73.684(2)
_cell_angle_beta                 87.696(2)
_cell_angle_gamma                62.609(2)
_cell_volume                     12305.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21824
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      55.1090
_cell_measurement_theta_min      2.3090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.961
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4588
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 7 7 0.0300
-13 -7 -7 0.0300
0 -13 -3 0.0429
0 13 3 0.0429
9 3 -15 0.0597
-6 -1 18 0.0131
-11 -12 -8 0.0084

_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.7424 7.0172 7.2142 -0.1840 0.4521 -0.8728
-12.7424 -7.0172 -7.2142 0.1840 -0.4521 0.8728
0.0615 -12.7670 -3.2055 -0.3358 0.8042 0.4904
-0.0615 12.7670 3.2055 0.3358 -0.8042 -0.4904
8.8055 2.8842 -14.6193 0.7814 0.5365 -0.3189
-5.8511 -0.6620 17.7851 -0.8759 -0.4760 0.0789
-11.0003 -12.3723 -8.0558 0.0051 0.0065 1.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            92912
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        55.380
_diffrn_reflns_theta_max         55.380
_diffrn_reflns_theta_min         2.323
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  -7.00   0.50    1.88    --    0.47 111.00-126.00   74
  2  ω   -119.00 -78.00   0.50   11.88    --  -67.66-111.00 138.00   82
  3  ω    -68.00 -24.00   0.50   11.88    --  -67.66 111.00-126.00   88
  4  ω     33.00 112.00   0.50   11.88    --   68.60-111.00 138.00  158
  5  ω    -22.00  10.00   0.50    1.88    --    0.47  57.00 120.00   64
  6  ω    -78.00 -36.00   0.50    1.88    --    0.47 178.00   0.00   84
  7  ω     10.00  37.00   0.50    1.88    --    0.47 -99.00 -30.00   54
  8  ω     -2.00  25.00   0.50    1.88    --    0.47 -99.00-180.00   54
  9  ω      1.00  37.00   0.50    1.88    --    0.47 -99.00 -60.00   72
 10  ω    -81.00 -54.00   0.50    1.88    --    0.47 178.00 -30.00   54
 11  ω    -66.00 -36.00   0.50    1.88    --    0.47 178.00 -90.00   60
 12  ω     14.00  72.00   0.50    1.88    --    0.47  57.00 120.00  116
 13  ω    -27.00  14.00   0.50   11.88    --  -67.66  19.00  60.00   82
 14  ω    -21.00  14.00   0.50   11.88    --  -67.66  19.00   0.00   70
 15  ω    -26.00  11.00   0.50   11.88    --  -67.66  19.00 150.00   74
 16  ω    -46.00  -5.00   0.50   11.88    --  -67.66  57.00 150.00   82
 17  ω    -22.00  14.00   0.50   11.88    --  -67.66  19.00  90.00   72
 18  ω    -91.00 -47.00   0.50   11.88    --  -67.66 125.00  30.00   88
 19  ω    -27.00   5.00   0.50   11.88    --  -67.66  19.00-150.00   64
 20  ω     -1.00  26.00   0.50   11.88    --   68.60 -19.00  30.00   54
 21  ω    100.00 141.00   0.50   11.88    --   68.60 125.00 -30.00   82
 22  ω     92.00 118.00   0.50   11.88    --   68.60 125.00 -60.00   52
 23  ω     92.00 133.00   0.50   11.88    --   68.60 125.00-120.00   82
 24  ω     45.00 102.00   0.50   11.88    --   68.60-125.00-120.00  114
 25  ω     -4.00  59.00   0.50   11.88    --   68.60 -57.00   0.00  126
 26  ω     34.00  92.00   0.50   11.88    --   68.60-125.00  30.00  116
 27  ω    -13.00  21.00   0.50   11.88    --   68.60 -19.00-150.00   68
 28  ω     45.00  83.00   0.50   11.88    --   68.60-125.00 -60.00   76
 29  ω     -4.00  43.00   0.50   11.88    --   68.60 -38.00 -60.00   94
 30  ω     -9.00  18.00   0.50   11.88    --   68.60 -19.00-180.00   54
 31  ω    108.00 137.00   0.50   11.88    --   68.60 125.00 150.00   58
 32  ω     -4.00  61.00   0.50   11.88    --   68.60 -57.00 150.00  130
 33  ω     92.00 140.00   0.50   11.88    --   68.60 125.00  60.00   96
 34  ω     59.00 111.00   0.50   11.88    --   68.60-125.00   0.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0074071000
_diffrn_orient_matrix_UB_12      0.0388806000
_diffrn_orient_matrix_UB_13      -0.0502373000
_diffrn_orient_matrix_UB_21      0.0722368000
_diffrn_orient_matrix_UB_22      -0.0613150000
_diffrn_orient_matrix_UB_23      -0.0052838000
_diffrn_orient_matrix_UB_31      -0.0425627000
_diffrn_orient_matrix_UB_32      -0.0358805000
_diffrn_orient_matrix_UB_33      -0.0109039000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14289
_reflns_number_total             30704
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2365
_refine_ls_number_reflns         30704
_refine_ls_number_restraints     2912
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.1160
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1410P)²+37.4758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2991
_refine_ls_wR_factor_ref         0.3457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C29-C45 = C29-C135 = C29-C187 = C209-C41 = C217-C41 = C79-C41 = C227-C129 =
 C153-C129 = C87-C129 = C137-C127 = C127-C53 = C21-C127 = C17-C23 = C17-C25 =
 C17-C151 = C61-C158 = C65-C158 = C194-C158 = C90-C117 = C90-C138 = C90-C15 =
 C223-C103 = C223-C43 = C155-C223 = C31-C49 = C31-C115 = C31-C199 = C3-C27 = C3-
 C85 = C97-C3 = C195-C133 = C181-C133 = C161-C133 = C99-C123 = C123-C215 = C211-
 C123 = C149-C119 = C119-C69 = C51-C119 = C201-C47 = C201-C185 = C13-C201 =
 C139-C113 = C139-C7 = C139-C197 = C179-C141 = C147-C141 = C5-C141 = C207-C212 =
  C157-C212 = C212-C75 = C213-C228 = C213-C37 = C213-C225 = C196-C159 = C196-C9
 = C11-C196 = C111-C175 = C221-C111 = C111-C193 = C107-C121 = C121-C77 = C121-
 C171 = C183-C178 = C73-C178 = C2-C178 = C89-C35 = C89-C131 = C89-C189 = C109-
 C210 = C63-C210 = C210-C39 = C191-C192 = C192-C93 = C165-C192 = C83-C143 =
 C143-C33 = C145-C143 = C167-C95 = C81-C167 = C169-C167
 1.54 with sigma of 0.01
 C121-C164 = C111-C172 = C212-C188 = C184-C141 = C213-C38 = C34-C196 = C201-
 C52 = C139-C48 = C123-C220 = C119-C216 = C31-C126 = C134-C223 = C29-C72 = C68-
 C41 = C150-C127 = C17-C146 = C90-C100 = C122-C96 = C80-C133 = C3-C84 = C104-
 C192 = C118-C210 = C143-C114 = C110-C167 = C89-C18 = C178-C22 = C202-C158 =
 C206-C129
 1.49 with sigma of 0.01
 O39-C229
 1.45 with sigma of 0.01
 C229-C226
 1.54 with sigma of 0.01
 C71-C55 = C177-C174 = C156-C125
 1.45 with sigma of 0.01
 C59-C163
 1.45 with sigma of 0.01
 H112-H83C
 2.25 with sigma of 0.01
 C115-C199
 2.52 with sigma of 0.01
 H112-H95B
 2.25 with sigma of 0.01
 C199-C49
 2.52 with sigma of 0.01
 C49-C115
 2.52 with sigma of 0.01
 C165-C93
 2.52 with sigma of 0.01
 C93-C191
 2.52 with sigma of 0.01
 C191-C165
 2.52 with sigma of 0.01
 C169-C95
 2.52 with sigma of 0.01
 C81-C95
 2.52 with sigma of 0.01
 C169-C81
 2.52 with sigma of 0.01
 C221-C193
 2.52 with sigma of 0.01
 C175-C221
 2.52 with sigma of 0.01
 C175-C193
 2.52 with sigma of 0.01
 C75-C207
 2.52 with sigma of 0.01
 C207-C157
 2.52 with sigma of 0.01
 C157-C75
 2.52 with sigma of 0.01
 C69-C149
 2.52 with sigma of 0.01
 C149-C51
 2.52 with sigma of 0.01
 C51-C69
 2.52 with sigma of 0.01
 C211-C215
 2.52 with sigma of 0.01
 C215-C99
 2.52 with sigma of 0.01
 C47-C185
 2.52 with sigma of 0.01
 C185-C13
 2.52 with sigma of 0.01
 C13-C47
 2.52 with sigma of 0.01
 O39-C226
 2.35 with sigma of 0.01
 C197-C7
 2.52 with sigma of 0.01
 C113-C7
 2.52 with sigma of 0.01
 C113-C197
 2.52 with sigma of 0.01
 C9-C159
 2.52 with sigma of 0.01
 C159-C11
 2.52 with sigma of 0.01
 C11-C9
 2.52 with sigma of 0.01
 C135-C45
 2.52 with sigma of 0.01
 C45-C187
 2.52 with sigma of 0.01
 C187-C135
 2.52 with sigma of 0.01
 C25-C23
 2.52 with sigma of 0.01
 C23-C151
 2.52 with sigma of 0.01
 C151-C25
 2.52 with sigma of 0.01
 C227-C153
 2.52 with sigma of 0.01
 C153-C87
 2.52 with sigma of 0.01
 C87-C227
 2.52 with sigma of 0.01
 H22B_$1-H22B
 2.21 with sigma of 0.01
 H5A-H13M
 2.21 with sigma of 0.01
 H54-H47B
 2.21 with sigma of 0.01
 H136-H10E
 2.15 with sigma of 0.01
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C9 \\sim C196 \\sim C11 \\sim C159: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: C173(0.5) H17I(0.5) H17J(0.5) H17K(0.5) C91(0.5) H91A(0.5)
 H91B(0.5) H91C(0.5) C101(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C203(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) C205(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
 C105(0.5) H10G(0.5) H10H(0.5) H10I(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C156(H15A,H15B), C160(H16A,H16B), C176(H17D,H17E), C163(H16F,H16G), C177(H17O,
 H17P), C219(H21M,H21N), C55(H55A,H55B), C229(H22P,H22Q)
5.b Me refined with riding coordinates:
 C138(H13A,H13B,H13C), C174(H17A,H17B,H17C), C194(H19A,H19B,H19C), C226(H22A,
 H22B,H22C), C228(H22D,H22E,H22F), C57(H57A,H57B,H57C), C115(H11A,H11B,H11C),
 C117(H11D,H11E,H11F), C59(H59A,H59B,H59C), C15(H15C,H15D,H15E), C61(H61A,H61B,
 H61C), C125(H12A,H12B,H12C), C63(H63A,H63B,H63C), C2(H2A,H2B,H2C), C65(H65A,
 H65B,H65C), C131(H13D,H13E,H13F), C33(H33A,H33B,H33C), C67(H67A,H67B,H67C),
 C135(H13G,H13H,H13I), C137(H13J,H13K,H13L), C69(H69A,H69B,H69C), C35(H35A,H35B,
 H35C), C71(H71A,H71B,H71C), C9(H9A,H9B,H9C), C145(H14A,H14B,H14C), C73(H73A,
 H73B,H73C), C147(H14D,H14E,H14F), C37(H37A,H37B,H37C), C149(H14G,H14H,H14I),
 C75(H75A,H75B,H75C), C151(H15F,H15G,H15H), C19(H19D,H19E,H19F), C153(H15I,H15J,
 H15K), C77(H77A,H77B,H77C), C155(H15L,H15M,H15N), C39(H39A,H39B,H39C),
 C157(H15O,H15P,H15Q), C79(H79A,H79B,H79C), C159(H15R,H15S,H15T), C5(H5A,H5B,
 H5C), C161(H16C,H16D,H16E), C81(H81A,H81B,H81C), C165(H16H,H16I,H16J),
 C83(H83A,H83B,H83C), C21(H21A,H21B,H21C), C169(H16K,H16L,H16M), C85(H85A,H85B,
 H85C), C171(H17F,H17G,H17H), C43(H43A,H43B,H43C), C173(H17I,H17J,H17K),
 C87(H87A,H87B,H87C), C175(H17L,H17M,H17N), C11(H11G,H11H,H11I), C179(H17Q,H17R,
 H17S), C45(H45A,H45B,H45C), C181(H18A,H18B,H18C), C91(H91A,H91B,H91C),
 C183(H18D,H18E,H18F), C23(H23A,H23B,H23C), C185(H18G,H18H,H18I), C93(H93A,H93B,
 H93C), C187(H18J,H18K,H18L), C47(H47A,H47B,H47C), C189(H18M,H18N,H18O),
 C95(H95A,H95B,H95C), C191(H19G,H19H,H19I), C193(H19J,H19K,H19L), C97(H97A,H97B,
 H97C), C195(H19M,H19N,H19O), C49(H49A,H49B,H49C), C197(H19P,H19Q,H19R),
 C99(H99A,H99B,H99C), C199(H19S,H19T,H19U), C25(H25A,H25B,H25C), C101(H10A,H10B,
 H10C), C203(H20A,H20B,H20C), C51(H51A,H51B,H51C), C205(H20D,H20E,H20F),
 C103(H10D,H10E,H10F), C207(H20G,H20H,H20I), C13(H13M,H13N,H13O), C209(H20J,
 H20K,H20L), C105(H10G,H10H,H10I), C211(H21D,H21E,H21F), C53(H53A,H53B,H53C),
 C107(H10J,H10K,H10L), C215(H21G,H21H,H21I), C27(H27A,H27B,H27C), C217(H21J,
 H21K,H21L), C109(H10M,H10N,H10O), C221(H22G,H22H,H22I), C7(H7A,H7B,H7C),
 C225(H22J,H22K,H22L), C113(H11J,H11K,H11L), C227(H22M,H22N,H22O)
5.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C24(H24), C28(H28), C32(H32), C36(H36), C40(H40),
 C42(H42), C46(H46), C50(H50), C54(H54), C66(H66), C70(H70), C74(H74), C78(H78),
  C82(H82), C86(H86), C94(H94), C98(H98), C102(H102), C108(H108), C112(H112),
 C116(H116), C128(H128), C132(H132), C136(H136), C140(H140), C144(H144),
 C148(H148), C154(H154), C162(H162), C166(H166), C170(H170), C182(H182),
 C186(H186), C190(H190), C200(H200), C204(H204), C208(H208), C214(H214),
 C218(H218), C222(H222)
5.d Fitted hexagon refined as free rotating group:
 C14(C16,C18,C20,C22,C24), C30(C32,C34,C36,C38,C40), C44(C46,C48,C50,C52,C54),
 C64(C66,C68,C70,C72,C74), C76(C78,C80,C82,C84,C86), C92(C94,C96,C98,C100,C102),
  C106(C108,C110,C112,C114,C116), C126(C128,C130,C132,C134,C136), C140(C142,
 C144,C146,C148,C150), C162(C164,C166,C168,C170,C172), C180(C182,C184,C186,C188,
 C190), C198(C200,C202,C204,C206,C208), C214(C216,C218,C220,C222,C224)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
La1 La 0.60304(5) 0.70006(5) 0.66040(3) 0.1258(4) Uani 1 1 d . U . . .
La2 La 0.80396(6) 0.34338(6) 0.82799(3) 0.1441(4) Uani 1 1 d . U . . .
Ti1 Ti 0.72355(16) 0.52561(14) 0.74190(8) 0.1279(8) Uani 1 1 d . U . . .
Ti4 Ti 0.53548(16) 0.59109(14) 0.72539(9) 0.1311(8) Uani 1 1 d . U . . .
Ti6 Ti 0.67274(16) 0.29853(14) 0.87731(10) 0.1362(8) Uani 1 1 d . U . . .
Ti7 Ti 0.62821(16) 0.42953(13) 0.77221(9) 0.1296(8) Uani 1 1 d . U . . .
Ti2 Ti 0.43810(17) 0.71506(15) 0.62232(10) 0.1481(9) Uani 1 1 d . U . . .
Ti5 Ti 0.46791(19) 0.86027(15) 0.58887(11) 0.1575(10) Uani 1 1 d . U . . .
Ti3 Ti 0.85537(19) 0.17363(17) 0.90352(14) 0.1736(11) Uani 1 1 d . U . . .
O1 O 0.7711(5) 0.2672(5) 0.8873(3) 0.1428(19) Uani 1 1 d . U . . .
O4 O 0.4328(6) 0.6005(5) 0.7237(4) 0.151(3) Uani 1 1 d . U . . .
O6 O 0.6708(6) 0.3602(5) 0.7374(3) 0.133(2) Uani 1 1 d . U . . .
O8 O 0.5154(5) 0.6491(5) 0.6709(3) 0.1323(18) Uani 1 1 d . U . . .
O10 O 0.6940(6) 0.2333(6) 0.8361(4) 0.159(3) Uani 1 1 d . U . . .
O12 O 0.7465(5) 0.5079(5) 0.6828(3) 0.131(2) Uani 1 1 d . U . . .
O14 O 0.5726(5) 0.5022(5) 0.7117(3) 0.132(2) Uani 1 1 d . U . . .
O16 O 0.7097(5) 0.4495(5) 0.7642(3) 0.1287(17) Uani 1 1 d . U . . .
O18 O 0.4988(5) 0.6593(5) 0.7606(3) 0.134(2) Uani 1 1 d . U . . .
O20 O 0.6719(5) 0.3707(4) 0.8272(3) 0.1281(17) Uani 1 1 d . U . . .
O22 O 0.6696(6) 0.6018(5) 0.6286(3) 0.133(2) Uani 1 1 d . U . . .
O24 O 0.5312(6) 0.7404(5) 0.7219(3) 0.140(2) Uani 1 1 d . U . . .
O26 O 0.3753(6) 0.6681(6) 0.6543(4) 0.158(3) Uani 1 1 d . U . . .
O28 O 0.7444(5) 0.6125(5) 0.7128(3) 0.144(2) Uani 1 1 d . U . . .
O30 O 0.5409(7) 0.8383(6) 0.5435(3) 0.154(3) Uani 1 1 d . U . . .
O32 O 0.5664(5) 0.5146(4) 0.7873(3) 0.1321(19) Uani 1 1 d . U . . .
O34 O 0.5484(5) 0.4004(5) 0.7811(3) 0.136(2) Uani 1 1 d . U . . .
O36 O 0.6401(6) 0.7479(5) 0.5873(3) 0.144(2) Uani 1 1 d . U . . .
O38 O 0.5656(6) 0.3313(5) 0.8515(4) 0.140(2) Uani 1 1 d . U . . .
O40 O 0.4937(6) 0.7599(5) 0.6068(3) 0.1433(19) Uani 1 1 d . U . . .
O42 O 0.7261(6) 0.5455(5) 0.7994(3) 0.146(2) Uani 1 1 d . U . . .
O21 O 0.6398(6) 0.3493(5) 0.9156(3) 0.149(2) Uani 1 1 d . U . . .
O11 O 0.4396(7) 0.9532(6) 0.5672(4) 0.176(3) Uani 1 1 d . U . . .
O23 O 0.6808(6) 0.2108(6) 0.9264(4) 0.164(3) Uani 1 1 d . U . . .
O3 O 0.8941(6) 0.3082(7) 0.8934(5) 0.179(3) Uani 1 1 d . U . . .
O25 O 0.7852(6) 0.2921(5) 0.7707(4) 0.146(2) Uani 1 1 d . U . . .
O13 O 0.6279(5) 0.5898(5) 0.7249(3) 0.1256(17) Uani 1 1 d . U . . .
O27 O 0.3843(6) 0.8794(5) 0.6299(4) 0.166(3) Uani 1 1 d . U . . .
O7 O 0.6905(7) 0.7261(6) 0.6960(4) 0.158(3) Uani 1 1 d . U . . .
O29 O 0.5362(6) 0.8358(5) 0.6358(3) 0.147(2) Uani 1 1 d . U . . .
O15 O 0.3511(6) 0.7937(6) 0.5766(4) 0.171(3) Uani 1 1 d . U . . .
O31 O 0.8981(6) 0.2049(6) 0.9431(4) 0.185(3) Uani 1 1 d . U . . .
O2 O 0.8970(6) 0.3513(7) 0.7783(4) 0.175(3) Uani 1 1 d . U . . .
O33 O 0.3861(6) 0.7770(5) 0.6632(4) 0.156(3) Uani 1 1 d . U . . .
O17 O 0.3874(7) 0.8741(6) 0.5428(4) 0.170(3) Uani 1 1 d . U . . .
O35 O 0.7595(7) 0.4481(6) 0.8544(3) 0.159(3) Uani 1 1 d . U . . .
O9 O 0.8902(7) 0.2120(7) 0.8536(5) 0.181(2) Uani 1 1 d . U . . .
O37 O 0.4646(7) 0.6627(6) 0.5842(4) 0.166(3) Uani 1 1 d . U . . .
O19 O 0.8345(7) 0.4625(7) 0.7592(4) 0.171(3) Uani 1 1 d . U . . .
C1 C 0.4990(9) 0.7186(8) 0.7527(6) 0.141(3) Uani 1 1 d . U . . .
C4 C 0.7216(10) 0.5397(9) 0.6419(6) 0.130(3) Uani 1 1 d . U . . .
O39 O 0.9284(7) 0.0840(6) 0.9203(5) 0.198(3) Uani 1 1 d D U . . .
C6 C 0.3778(12) 0.6333(11) 0.6941(8) 0.159(3) Uani 1 1 d . U . . .
C8 C 0.4614(9) 0.7626(8) 0.7815(6) 0.148(3) Uani 1 1 d . U . . .
C10 C 0.7396(12) 0.1691(10) 0.8475(7) 0.170(3) Uani 1 1 d . U . . .
C12 C 0.7401(11) 0.6690(10) 0.7163(6) 0.155(3) Uani 1 1 d . U . . .
C14 C 0.3128(6) 0.6277(7) 0.7101(5) 0.173(3) Uani 1 1 d G U . . .
C16 C 0.2501(9) 0.6611(7) 0.6801(4) 0.210(5) Uani 1 1 d G U . . .
H16 H 0.250638 0.685756 0.649993 0.252 Uiso 1 1 calc R U . . .
C18 C 0.1868(6) 0.6584(7) 0.6942(5) 0.236(5) Uani 1 1 d DG U . . .
C20 C 0.1860(6) 0.6223(8) 0.7382(6) 0.216(5) Uani 1 1 d G U . . .
H20 H 0.142727 0.620527 0.747808 0.259 Uiso 1 1 calc R U . . .
C22 C 0.2487(8) 0.5889(7) 0.7682(4) 0.185(4) Uani 1 1 d DG U . . .
C24 C 0.3120(6) 0.5916(6) 0.7541(4) 0.168(4) Uani 1 1 d G U . . .
H24 H 0.354808 0.568743 0.774640 0.201 Uiso 1 1 calc R U . . .
C26 C 0.7391(10) 0.5109(9) 0.8418(6) 0.155(3) Uani 1 1 d . U . . .
C28 C 0.4445(10) 0.7339(9) 0.8220(6) 0.164(4) Uani 1 1 d . U . . .
H28 H 0.455390 0.685904 0.829967 0.196 Uiso 1 1 calc R U . . .
C30 C 0.7527(6) 0.4978(6) 0.6113(4) 0.145(3) Uani 1 1 d G U . . .
C32 C 0.8090(7) 0.4293(6) 0.6262(3) 0.154(4) Uani 1 1 d G U . . .
H32 H 0.827655 0.408925 0.656982 0.185 Uiso 1 1 calc R U . . .
C34 C 0.8380(6) 0.3906(5) 0.5961(4) 0.180(4) Uani 1 1 d DG U . . .
C36 C 0.8108(7) 0.4203(7) 0.5511(4) 0.207(5) Uani 1 1 d G U . . .
H36 H 0.830608 0.393878 0.530529 0.248 Uiso 1 1 calc R U . . .
C38 C 0.7544(8) 0.4889(7) 0.5362(3) 0.224(5) Uani 1 1 d DG U . . .
C40 C 0.7254(6) 0.5276(5) 0.5663(4) 0.192(5) Uani 1 1 d G U . . .
H40 H 0.686888 0.574396 0.556049 0.231 Uiso 1 1 calc R U . . .
O5 O 0.8028(7) 0.1425(6) 0.8701(5) 0.179(3) Uani 1 1 d . U . . .
C42 C 0.4413(10) 0.8327(8) 0.7695(6) 0.162(4) Uani 1 1 d . U . . .
H42 H 0.454254 0.852384 0.741602 0.195 Uiso 1 1 calc R U . . .
C44 C 0.9506(7) 0.4060(8) 0.7313(4) 0.195(4) Uani 1 1 d G U . . .
C46 C 1.0164(8) 0.3445(7) 0.7390(4) 0.208(4) Uani 1 1 d G U . . .
H46 H 1.022442 0.303232 0.761576 0.250 Uiso 1 1 calc R U . . .
C48 C 1.0734(6) 0.3433(7) 0.7136(5) 0.252(5) Uani 1 1 d DG U . . .
C50 C 1.0646(8) 0.4036(10) 0.6806(5) 0.262(6) Uani 1 1 d G U . . .
H50 H 1.103555 0.402763 0.663255 0.314 Uiso 1 1 calc R U . . .
C52 C 0.9987(9) 0.4651(8) 0.6729(4) 0.277(5) Uani 1 1 d DG U . . .
C54 C 0.9417(7) 0.4663(6) 0.6983(5) 0.240(5) Uani 1 1 d G U . . .
H54 H 0.896735 0.508385 0.693027 0.288 Uiso 1 1 calc DR U . . .
C56 C 0.5322(10) 0.3604(9) 0.8131(6) 0.142(3) Uani 1 1 d . U . . .
C58 C 0.6047(12) 0.7900(10) 0.5512(6) 0.149(3) Uani 1 1 d . U . . .
C60 C 0.7341(11) 0.3050(9) 0.7442(6) 0.140(3) Uani 1 1 d . U . . .
O41 O 0.7989(7) 0.1465(5) 0.9566(4) 0.179(3) Uani 1 1 d . U . . .
C62 C 0.3582(11) 0.8415(10) 0.6557(7) 0.166(3) Uani 1 1 d . U . . .
C64 C 0.7146(8) 0.1124(6) 0.9911(4) 0.181(4) Uani 1 1 d G U . . .
C66 C 0.6431(7) 0.1228(5) 0.9925(4) 0.182(4) Uani 1 1 d G U . . .
H66 H 0.605255 0.162138 0.971587 0.219 Uiso 1 1 calc R U . . .
C68 C 0.6271(6) 0.0755(7) 1.0245(5) 0.201(4) Uani 1 1 d DG U . . .
C70 C 0.6825(9) 0.0179(6) 1.0551(4) 0.201(5) Uani 1 1 d G U . . .
H70 H 0.671583 -0.014339 1.076965 0.242 Uiso 1 1 calc R U . . .
C72 C 0.7540(7) 0.0075(6) 1.0537(4) 0.207(5) Uani 1 1 d DG U . . .
C74 C 0.7700(6) 0.0547(7) 1.0218(5) 0.192(5) Uani 1 1 d G U . . .
H74 H 0.818848 0.047616 1.020816 0.231 Uiso 1 1 calc R U . . .
C76 C 0.7277(7) 0.5525(6) 0.8708(4) 0.168(3) Uani 1 1 d G U . . .
C78 C 0.7014(7) 0.6248(6) 0.8545(3) 0.173(4) Uani 1 1 d G U . . .
H78 H 0.690790 0.647504 0.823122 0.208 Uiso 1 1 calc R U . . .
C80 C 0.6905(7) 0.6639(4) 0.8841(4) 0.188(4) Uani 1 1 d DG U . . .
C82 C 0.7060(7) 0.6307(6) 0.9300(4) 0.193(4) Uani 1 1 d G U . . .
H82 H 0.698588 0.657478 0.950254 0.231 Uiso 1 1 calc R U . . .
C84 C 0.7323(8) 0.5584(7) 0.9464(3) 0.199(4) Uani 1 1 d DG U . . .
C86 C 0.7432(7) 0.5193(4) 0.9168(4) 0.186(4) Uani 1 1 d G U . . .
H86 H 0.761170 0.469869 0.927943 0.224 Uiso 1 1 calc R U . . .
C88 C 0.3446(11) 0.8482(11) 0.5475(7) 0.169(3) Uani 1 1 d . U . . .
C90 C 0.6525(8) 0.2528(8) 0.6173(4) 0.174(4) Uani 1 1 d D U . . .
C92 C 0.7409(6) 0.2565(5) 0.7195(3) 0.143(3) Uani 1 1 d G U . . .
C94 C 0.7967(5) 0.1877(6) 0.7346(3) 0.149(3) Uani 1 1 d G U . . .
H94 H 0.829050 0.173561 0.760374 0.179 Uiso 1 1 calc R U . . .
C96 C 0.8050(5) 0.1397(4) 0.7121(4) 0.154(3) Uani 1 1 d DG U . . .
C98 C 0.7576(6) 0.1604(5) 0.6744(3) 0.161(4) Uani 1 1 d G U . . .
H98 H 0.763307 0.127534 0.658993 0.194 Uiso 1 1 calc R U . . .
C100 C 0.7019(6) 0.2291(6) 0.6592(3) 0.157(3) Uani 1 1 d DG U . . .
C102 C 0.6935(5) 0.2772(4) 0.6818(4) 0.147(3) Uani 1 1 d G U . . .
H102 H 0.655411 0.324207 0.671436 0.176 Uiso 1 1 calc R U . . .
C104 C 0.4039(12) 0.8767(8) 0.7946(7) 0.189(4) Uani 1 1 d D U . . .
C106 C 0.2959(6) 0.8825(7) 0.6751(5) 0.191(4) Uani 1 1 d G U . . .
C108 C 0.2510(8) 0.9546(7) 0.6588(5) 0.234(5) Uani 1 1 d G U . . .
H108 H 0.263910 0.982014 0.634346 0.281 Uiso 1 1 calc R U . . .
C110 C 0.1874(8) 0.9866(5) 0.6782(5) 0.268(5) Uani 1 1 d DG U . . .
C112 C 0.1686(6) 0.9465(7) 0.7139(5) 0.263(6) Uani 1 1 d G U . . .
H112 H 0.125062 0.968441 0.727210 0.316 Uiso 1 1 calc DR U . . .
C114 C 0.2134(7) 0.8744(6) 0.7303(4) 0.234(5) Uani 1 1 d DG U . . .
C116 C 0.2770(7) 0.8424(5) 0.7109(5) 0.204(4) Uani 1 1 d G U . . .
H116 H 0.307654 0.793088 0.722082 0.245 Uiso 1 1 calc R U . . .
C118 C 0.4124(12) 0.7710(10) 0.8521(6) 0.186(4) Uani 1 1 d D U . . .
C120 C 0.9151(11) 0.2600(11) 0.9302(8) 0.185(3) Uani 1 1 d . U . . .
C122 C 0.8636(8) 0.0645(6) 0.7283(6) 0.159(4) Uani 1 1 d D U . . .
C124 C 0.8942(13) 0.4075(14) 0.7554(7) 0.176(3) Uani 1 1 d . U . . .
C126 C 1.0245(7) 0.3124(7) 0.9903(5) 0.246(5) Uani 1 1 d DG U . . .
C128 C 0.9923(8) 0.3028(7) 0.9564(4) 0.223(4) Uani 1 1 d G U . . .
H128 H 0.999979 0.318964 0.926058 0.268 Uiso 1 1 calc R U . . .
C130 C 0.9488(7) 0.2696(7) 0.9669(5) 0.208(4) Uani 1 1 d G U . . .
C132 C 0.9375(7) 0.2460(7) 1.0112(6) 0.228(5) Uani 1 1 d G U . . .
H132 H 0.907804 0.223258 1.018391 0.273 Uiso 1 1 calc R U . . .
C134 C 0.9697(8) 0.2556(8) 1.0452(4) 0.247(5) Uani 1 1 d DG U . . .
C136 C 1.0132(8) 0.2888(8) 1.0347(4) 0.252(5) Uani 1 1 d G U . . .
H136 H 1.035225 0.295380 1.057878 0.302 Uiso 1 1 calc DR U . . .
C138 C 0.5728(9) 0.2872(10) 0.6281(6) 0.193(6) Uani 1 1 d D U . . .
H13A H 0.539855 0.302890 0.601137 0.289 Uiso 1 1 calc R U . . .
H13B H 0.564415 0.252886 0.651775 0.289 Uiso 1 1 calc R U . . .
H13C H 0.563475 0.327611 0.638416 0.289 Uiso 1 1 calc R U . . .
C140 C 0.6640(6) 0.1361(5) 0.8095(4) 0.174(4) Uani 1 1 d G U . . .
H140 H 0.645477 0.180845 0.787694 0.209 Uiso 1 1 calc R U . . .
C142 C 0.7158(6) 0.1175(5) 0.8442(4) 0.171(3) Uani 1 1 d G U . . .
C144 C 0.7429(6) 0.0519(6) 0.8762(4) 0.175(4) Uani 1 1 d G U . . .
H144 H 0.778303 0.039248 0.899913 0.211 Uiso 1 1 calc R U . . .
C146 C 0.7182(7) 0.0050(5) 0.8734(4) 0.186(4) Uani 1 1 d DG U . . .
C148 C 0.6663(6) 0.0236(5) 0.8386(4) 0.181(4) Uani 1 1 d G U . . .
H148 H 0.649436 -0.008531 0.836704 0.217 Uiso 1 1 calc R U . . .
C150 C 0.6393(6) 0.0891(6) 0.8067(4) 0.186(4) Uani 1 1 d DG U . . .
C152 C 0.7323(13) 0.1582(10) 0.9553(7) 0.173(4) Uani 1 1 d . U . . .
C154 C 0.3911(11) 0.8437(10) 0.8363(7) 0.193(4) Uani 1 1 d . U . . .
H154 H 0.366382 0.871643 0.855371 0.232 Uiso 1 1 calc R U . . .
C156 C 0.5802(9) 0.4921(9) 0.6648(5) 0.164(4) Uani 1 1 d D U . . .
H15A H 0.574285 0.535396 0.641712 0.197 Uiso 1 1 calc R U . . .
H15B H 0.628206 0.452662 0.663644 0.197 Uiso 1 1 calc R U . . .
C158 C 0.3347(9) 0.4054(8) 0.7043(4) 0.190(4) Uani 1 1 d D U . . .
C160 C 0.5479(10) 0.8812(8) 0.6561(5) 0.156(4) Uani 1 1 d . U . . .
H16A H 0.563023 0.857600 0.688610 0.187 Uiso 1 1 calc R U . . .
H16B H 0.501773 0.925313 0.652440 0.187 Uiso 1 1 calc R U . . .
C162 C 0.1541(6) 0.9538(8) 0.4549(4) 0.218(5) Uani 1 1 d G U . . .
H162 H 0.111626 0.978334 0.433982 0.262 Uiso 1 1 calc R U . . .
C164 C 0.1694(7) 0.8892(8) 0.4853(5) 0.204(4) Uani 1 1 d DG U . . .
C166 C 0.2316(8) 0.8532(6) 0.5159(4) 0.185(4) Uani 1 1 d G U . . .
H166 H 0.241996 0.809068 0.536736 0.222 Uiso 1 1 calc R U . . .
C168 C 0.2784(6) 0.8818(7) 0.5160(4) 0.182(4) Uani 1 1 d G U . . .
C170 C 0.2632(8) 0.9464(8) 0.4855(5) 0.202(5) Uani 1 1 d G U . . .
H170 H 0.295196 0.965999 0.485597 0.242 Uiso 1 1 calc R U . . .
C172 C 0.2010(9) 0.9824(6) 0.4550(4) 0.227(5) Uani 1 1 d DG U . . .
C174 C 0.3360(12) 1.0516(12) 0.5431(8) 0.241(8) Uani 1 1 d D U . . .
H17A H 0.304672 1.096632 0.520951 0.361 Uiso 1 1 calc R U . . .
H17B H 0.312908 1.020997 0.548025 0.361 Uiso 1 1 calc R U . . .
H17C H 0.342663 1.059783 0.571469 0.361 Uiso 1 1 calc R U . . .
C176 C 0.5602(10) 0.5215(8) 0.8340(5) 0.156(4) Uani 1 1 d . U . . .
H17D H 0.598368 0.478611 0.855415 0.187 Uiso 1 1 calc R U . . .
H17E H 0.566538 0.562239 0.835120 0.187 Uiso 1 1 calc R U . . .
C178 C 0.2471(10) 0.5499(9) 0.8154(5) 0.199(4) Uani 1 1 d D U . . .
C180 C 0.6414(8) 0.7841(7) 0.5088(3) 0.169(4) Uani 1 1 d G U . . .
C182 C 0.7171(8) 0.7466(7) 0.5119(4) 0.226(6) Uani 1 1 d G U . . .
H182 H 0.744922 0.725396 0.540444 0.271 Uiso 1 1 calc R U . . .
C184 C 0.7522(6) 0.7401(8) 0.4734(6) 0.254(6) Uani 1 1 d DG U . . .
C186 C 0.7116(9) 0.7711(8) 0.4316(4) 0.243(6) Uani 1 1 d G U . . .
H186 H 0.735567 0.766638 0.405259 0.291 Uiso 1 1 calc R U . . .
C188 C 0.6359(9) 0.8086(7) 0.4285(3) 0.201(4) Uani 1 1 d DG U . . .
C190 C 0.6008(6) 0.8152(6) 0.4670(5) 0.165(4) Uani 1 1 d G U . . .
H190 H 0.549021 0.840817 0.464864 0.198 Uiso 1 1 calc R U . . .
C192 C 0.3786(10) 0.9536(7) 0.7840(6) 0.221(5) Uani 1 1 d D U . . .
C194 C 0.3488(10) 0.3484(9) 0.6818(6) 0.191(6) Uani 1 1 d D U . . .
H19A H 0.320866 0.370339 0.652148 0.286 Uiso 1 1 calc R U . . .
H19B H 0.400993 0.323601 0.678588 0.286 Uiso 1 1 calc R U . . .
H19C H 0.333405 0.315002 0.700375 0.286 Uiso 1 1 calc R U . . .
C196 C 0.8936(8) 0.3153(6) 0.6173(5) 0.224(5) Uani 1 1 d D U . . .
C198 C 0.4721(5) 0.3491(6) 0.8032(4) 0.158(3) Uani 1 1 d G U . . .
C200 C 0.4365(7) 0.3803(6) 0.7600(3) 0.164(4) Uani 1 1 d G U . . .
H200 H 0.452486 0.407643 0.737580 0.197 Uiso 1 1 calc R U . . .
C202 C 0.3775(6) 0.3715(6) 0.7495(3) 0.178(4) Uani 1 1 d DG U . . .
C204 C 0.3541(6) 0.3315(7) 0.7823(5) 0.196(4) Uani 1 1 d G U . . .
H204 H 0.313723 0.325536 0.775087 0.235 Uiso 1 1 calc R U . . .
C206 C 0.3897(7) 0.3003(7) 0.8255(4) 0.203(4) Uani 1 1 d DG U . . .
C208 C 0.4487(7) 0.3091(6) 0.8360(3) 0.181(4) Uani 1 1 d G U . . .
H208 H 0.472996 0.287762 0.865526 0.217 Uiso 1 1 calc R U . . .
C210 C 0.4014(12) 0.7372(10) 0.8985(6) 0.209(5) Uani 1 1 d D U . . .
C212 C 0.5970(9) 0.8348(8) 0.3822(4) 0.220(5) Uani 1 1 d D U . . .
C214 C 0.8517(7) 0.6056(5) 0.7705(4) 0.199(4) Uani 1 1 d G U . . .
H214 H 0.851848 0.562446 0.772669 0.239 Uiso 1 1 calc R U . . .
C216 C 0.9045(6) 0.6064(5) 0.7960(4) 0.222(4) Uani 1 1 d DG U . . .
C218 C 0.9044(7) 0.6696(7) 0.7928(4) 0.215(4) Uani 1 1 d G U . . .
H218 H 0.940448 0.670088 0.810273 0.258 Uiso 1 1 calc R U . . .
C220 C 0.8514(7) 0.7319(5) 0.7640(4) 0.207(4) Uani 1 1 d DG U . . .
C222 C 0.7986(6) 0.7312(5) 0.7384(4) 0.189(4) Uani 1 1 d G U . . .
H222 H 0.762360 0.773816 0.718701 0.226 Uiso 1 1 calc R U . . .
C224 C 0.7987(6) 0.6680(6) 0.7416(4) 0.177(3) Uani 1 1 d G U . . .
C226 C 0.9423(12) -0.0260(9) 0.9653(6) 0.312(11) Uani 1 1 d D U . . .
H22A H 0.958402 -0.075017 0.966680 0.468 Uiso 1 1 calc R U . . .
H22B H 0.971123 -0.024310 0.988624 0.468 Uiso 1 1 calc DR U . . .
H22C H 0.890498 -0.003667 0.969979 0.468 Uiso 1 1 calc R U . . .
C228 C 0.6695(15) 0.5922(12) 0.4690(7) 0.281(9) Uani 1 1 d D U . . .
H22D H 0.650993 0.601743 0.438116 0.422 Uiso 1 1 calc R U . . .
H22E H 0.628447 0.606915 0.487060 0.422 Uiso 1 1 calc R U . . .
H22F H 0.696413 0.618510 0.469004 0.422 Uiso 1 1 calc R U . . .
C57 C 0.6052(10) 0.8976(8) 0.6347(6) 0.174(6) Uani 1 1 d . U . . .
H57A H 0.612814 0.928296 0.648567 0.261 Uiso 1 1 calc R U . . .
H57B H 0.650920 0.853911 0.638657 0.261 Uiso 1 1 calc R U . . .
H57C H 0.589797 0.921484 0.602562 0.261 Uiso 1 1 calc R U . . .
C115 C 1.1465(13) 0.2991(12) 1.0199(7) 0.352(10) Uani 1 1 d D U . . .
H11A H 1.182080 0.316567 1.011342 0.527 Uiso 1 1 calc R U . . .
H11B H 1.126542 0.310228 1.047260 0.527 Uiso 1 1 calc R U . . .
H11C H 1.170499 0.248091 1.025304 0.527 Uiso 1 1 calc R U . . .
C29 C 0.8129(8) -0.0513(8) 1.0893(5) 0.245(6) Uani 1 1 d D U . . .
C117 C 0.6627(11) 0.3095(10) 0.5811(6) 0.210(6) Uani 1 1 d D U . . .
H11D H 0.630379 0.324550 0.553887 0.315 Uiso 1 1 calc R U . . .
H11E H 0.650692 0.349863 0.592052 0.315 Uiso 1 1 calc R U . . .
H11F H 0.713606 0.290147 0.574170 0.315 Uiso 1 1 calc R U . . .
C59 C 0.9674(11) 0.1814(11) 0.8013(7) 0.223(7) Uani 1 1 d D U . . .
H59A H 1.012601 0.142421 0.797045 0.334 Uiso 1 1 calc R U . . .
H59B H 0.927630 0.191634 0.779950 0.334 Uiso 1 1 calc R U . . .
H59C H 0.974306 0.223181 0.796107 0.334 Uiso 1 1 calc R U . . .
C119 C 0.9639(8) 0.5372(7) 0.8248(6) 0.253(5) Uani 1 1 d D U . . .
C15 C 0.6603(11) 0.1938(9) 0.5985(6) 0.202(6) Uani 1 1 d D U . . .
H15C H 0.626292 0.213918 0.571354 0.303 Uiso 1 1 calc R U . . .
H15D H 0.710486 0.169481 0.591142 0.303 Uiso 1 1 calc R U . . .
H15E H 0.649231 0.160281 0.620981 0.303 Uiso 1 1 calc R U . . .
C121 C 0.1184(10) 0.8591(11) 0.4842(6) 0.217(5) Uani 1 1 d D U . . .
C61 C 0.3575(12) 0.4557(10) 0.6713(6) 0.215(6) Uani 1 1 d D U . . .
H61A H 0.327166 0.475724 0.642588 0.323 Uiso 1 1 calc R U . . .
H61B H 0.350847 0.493594 0.683585 0.323 Uiso 1 1 calc R U . . .
H61C H 0.408937 0.429842 0.666697 0.323 Uiso 1 1 calc R U . . .
C123 C 0.8508(11) 0.8007(7) 0.7606(6) 0.228(5) Uani 1 1 d D U . . .
C31 C 1.0838(8) 0.3346(9) 0.9816(7) 0.270(6) Uani 1 1 d D U . . .
C125 C 0.5220(10) 0.4769(10) 0.6584(7) 0.201(6) Uani 1 1 d D U . . .
H12A H 0.522243 0.469510 0.628960 0.301 Uiso 1 1 calc R U . . .
H12B H 0.528762 0.434350 0.681897 0.301 Uiso 1 1 calc R U . . .
H12C H 0.475255 0.516450 0.660132 0.301 Uiso 1 1 calc R U . . .
C63 C 0.3639(12) 0.6916(11) 0.8993(7) 0.228(6) Uani 1 1 d D U . . .
H63A H 0.358051 0.670937 0.930402 0.343 Uiso 1 1 calc R U . . .
H63B H 0.315727 0.720868 0.881993 0.343 Uiso 1 1 calc R U . . .
H63C H 0.393875 0.654048 0.886116 0.343 Uiso 1 1 calc R U . . .
C127 C 0.5851(9) 0.1057(10) 0.7696(5) 0.210(5) Uani 1 1 d D U . . .
C2 C 0.2210(12) 0.4956(11) 0.8155(8) 0.231(6) Uani 1 1 d D U . . .
H2A H 0.220159 0.470343 0.846568 0.347 Uiso 1 1 calc R U . . .
H2B H 0.171824 0.519874 0.799696 0.347 Uiso 1 1 calc R U . . .
H2C H 0.254589 0.462188 0.800469 0.347 Uiso 1 1 calc R U . . .
C129 C 0.3568(9) 0.2647(9) 0.8612(5) 0.239(5) Uani 1 1 d D U . . .
C65 C 0.2515(10) 0.4497(12) 0.7046(8) 0.245(7) Uani 1 1 d D U . . .
H65A H 0.227733 0.469889 0.673822 0.368 Uiso 1 1 calc R U . . .
H65B H 0.231813 0.419577 0.722639 0.368 Uiso 1 1 calc R U . . .
H65C H 0.242199 0.487576 0.717569 0.368 Uiso 1 1 calc R U . . .
C131 C 0.1357(13) 0.6659(16) 0.6201(9) 0.289(9) Uani 1 1 d D U . . .
H13D H 0.089935 0.680038 0.602736 0.434 Uiso 1 1 calc R U . . .
H13E H 0.159141 0.693576 0.603778 0.434 Uiso 1 1 calc R U . . .
H13F H 0.168399 0.615856 0.624349 0.434 Uiso 1 1 calc R U . . .
C33 C 0.2424(11) 0.7593(9) 0.7912(8) 0.231(7) Uani 1 1 d D U . . .
H33A H 0.223906 0.739927 0.818049 0.346 Uiso 1 1 calc R U . . .
H33B H 0.244996 0.735493 0.768778 0.346 Uiso 1 1 calc R U . . .
H33C H 0.291295 0.751977 0.799251 0.346 Uiso 1 1 calc R U . . .
C133 C 0.6653(11) 0.7412(6) 0.8635(6) 0.212(5) Uani 1 1 d D U . . .
C67 C 0.4894(11) 0.5314(10) 0.8455(6) 0.188(6) Uani 1 1 d . U . . .
H67A H 0.483631 0.536141 0.875830 0.283 Uiso 1 1 calc R U . . .
H67B H 0.452082 0.574085 0.824118 0.283 Uiso 1 1 calc R U . . .
H67C H 0.483781 0.490800 0.844331 0.283 Uiso 1 1 calc R U . . .
C135 C 0.7867(12) -0.1002(11) 1.1201(8) 0.305(10) Uani 1 1 d D U . . .
H13G H 0.826899 -0.137445 1.142482 0.458 Uiso 1 1 calc R U . . .
H13H H 0.746017 -0.073258 1.135237 0.458 Uiso 1 1 calc R U . . .
H13I H 0.770283 -0.121298 1.102223 0.458 Uiso 1 1 calc R U . . .
C17 C 0.7503(9) -0.0666(6) 0.9070(5) 0.212(5) Uani 1 1 d D U . . .
C137 C 0.5365(12) 0.1846(10) 0.7476(8) 0.248(7) Uani 1 1 d D U . . .
H13J H 0.502367 0.191528 0.723643 0.371 Uiso 1 1 calc R U . . .
H13K H 0.508897 0.206103 0.770178 0.371 Uiso 1 1 calc R U . . .
H13L H 0.567041 0.206647 0.734973 0.371 Uiso 1 1 calc R U . . .
C69 C 1.0202(11) 0.4901(12) 0.7980(6) 0.288(8) Uani 1 1 d D U . . .
H69A H 1.056701 0.446436 0.819048 0.432 Uiso 1 1 calc R U . . .
H69B H 0.994487 0.478997 0.778273 0.432 Uiso 1 1 calc R U . . .
H69C H 1.044600 0.515493 0.779879 0.432 Uiso 1 1 calc R U . . .
C139 C 1.1454(8) 0.2768(9) 0.7278(6) 0.293(7) Uani 1 1 d D U . . .
C35 C 0.0553(12) 0.6649(16) 0.6834(10) 0.324(10) Uani 1 1 d D U . . .
H35A H 0.017520 0.683035 0.658502 0.486 Uiso 1 1 calc R U . . .
H35B H 0.073134 0.614171 0.696428 0.486 Uiso 1 1 calc R U . . .
H35C H 0.034610 0.688537 0.706357 0.486 Uiso 1 1 calc R U . . .
C141 C 0.8318(9) 0.6861(11) 0.4790(8) 0.280(7) Uani 1 1 d D U . . .
C71 C 0.4970(13) 0.7089(11) 0.5095(7) 0.232(7) Uani 1 1 d D U . . .
H71A H 0.502386 0.694065 0.482268 0.348 Uiso 1 1 calc R U . . .
H71B H 0.458791 0.757742 0.503007 0.348 Uiso 1 1 calc R U . . .
H71C H 0.543407 0.704987 0.519433 0.348 Uiso 1 1 calc R U . . .
C143 C 0.1907(10) 0.8385(9) 0.7718(6) 0.236(5) Uani 1 1 d D U . . .
C9 C 0.9245(12) 0.2973(11) 0.6661(5) 0.259(7) Uani 1 1 d D U . . .
H9A H 0.960058 0.247386 0.676871 0.389 Uiso 1 1 calc R U . . .
H9B H 0.948403 0.325837 0.667137 0.389 Uiso 1 1 calc R U . . .
H9C H 0.884450 0.307405 0.685266 0.389 Uiso 1 1 calc R U . . .
C145 C 0.1144(11) 0.8444(12) 0.7644(9) 0.263(7) Uani 1 1 d D U . . .
H14A H 0.102678 0.820100 0.792474 0.394 Uiso 1 1 calc R U . . .
H14B H 0.077651 0.894035 0.754880 0.394 Uiso 1 1 calc R U . . .
H14C H 0.114467 0.822707 0.741156 0.394 Uiso 1 1 calc R U . . .
C73 C 0.3190(10) 0.5086(12) 0.8471(7) 0.223(7) Uani 1 1 d D U . . .
H73A H 0.309943 0.485816 0.876711 0.334 Uiso 1 1 calc R U . . .
H73B H 0.355668 0.472830 0.834752 0.334 Uiso 1 1 calc R U . . .
H73C H 0.336816 0.541063 0.849913 0.334 Uiso 1 1 calc R U . . .
C147 C 0.8639(15) 0.7276(14) 0.4945(9) 0.300(8) Uani 1 1 d D U . . .
H14D H 0.917218 0.699816 0.499999 0.450 Uiso 1 1 calc R U . . .
H14E H 0.850901 0.772099 0.471052 0.450 Uiso 1 1 calc R U . . .
H14F H 0.843936 0.737371 0.522150 0.450 Uiso 1 1 calc R U . . .
C37 C 0.7797(14) 0.4907(15) 0.4565(8) 0.318(11) Uani 1 1 d D U . . .
H37A H 0.756208 0.507505 0.425851 0.478 Uiso 1 1 calc R U . . .
H37B H 0.812505 0.510894 0.457499 0.478 Uiso 1 1 calc R U . . .
H37C H 0.807840 0.439341 0.465641 0.478 Uiso 1 1 calc R U . . .
C149 C 0.9248(11) 0.4961(12) 0.8509(7) 0.302(9) Uani 1 1 d D U . . .
H14G H 0.961137 0.450397 0.870301 0.453 Uiso 1 1 calc R U . . .
H14H H 0.890975 0.522886 0.869399 0.453 Uiso 1 1 calc R U . . .
H14I H 0.897583 0.488829 0.829709 0.453 Uiso 1 1 calc R U . . .
C75 C 0.5472(12) 0.8004(10) 0.3815(7) 0.260(7) Uani 1 1 d D U . . .
H75A H 0.521968 0.817619 0.351281 0.389 Uiso 1 1 calc R U . . .
H75B H 0.576992 0.749250 0.389740 0.389 Uiso 1 1 calc R U . . .
H75C H 0.511018 0.812754 0.402939 0.389 Uiso 1 1 calc R U . . .
C151 C 0.7940(11) -0.1214(11) 0.8822(7) 0.264(8) Uani 1 1 d D U . . .
H15F H 0.815587 -0.168672 0.903578 0.396 Uiso 1 1 calc R U . . .
H15G H 0.761272 -0.118271 0.858907 0.396 Uiso 1 1 calc R U . . .
H15H H 0.832988 -0.112088 0.868239 0.396 Uiso 1 1 calc R U . . .
C19 C 0.7341(11) 0.3169(12) 0.9790(7) 0.220(7) Uani 1 1 d . U . . .
H19D H 0.737937 0.331419 1.005181 0.330 Uiso 1 1 calc R U . . .
H19E H 0.744958 0.267432 0.988729 0.330 Uiso 1 1 calc R U . . .
H19F H 0.769186 0.322700 0.958394 0.330 Uiso 1 1 calc R U . . .
C153 C 0.4078(11) 0.1873(10) 0.8651(7) 0.289(9) Uani 1 1 d D U . . .
H15I H 0.392410 0.157507 0.887656 0.434 Uiso 1 1 calc R U . . .
H15J H 0.405651 0.179306 0.836010 0.434 Uiso 1 1 calc R U . . .
H15K H 0.457970 0.175712 0.874019 0.434 Uiso 1 1 calc R U . . .
C77 C 0.1518(11) 0.7792(11) 0.5036(7) 0.223(6) Uani 1 1 d D U . . .
H77A H 0.114462 0.764590 0.501365 0.334 Uiso 1 1 calc R U . . .
H77B H 0.192215 0.756631 0.486694 0.334 Uiso 1 1 calc R U . . .
H77C H 0.170153 0.765040 0.535155 0.334 Uiso 1 1 calc R U . . .
C155 C 0.9796(16) 0.1562(13) 1.1145(10) 0.324(10) Uani 1 1 d D U . . .
H15L H 0.961686 0.148552 1.144031 0.486 Uiso 1 1 calc R U . . .
H15M H 0.964598 0.134558 1.096318 0.486 Uiso 1 1 calc R U . . .
H15N H 1.032993 0.134858 1.118091 0.486 Uiso 1 1 calc R U . . .
C39 C 0.3503(15) 0.7867(11) 0.9240(8) 0.273(8) Uani 1 1 d D U . . .
H39A H 0.347190 0.759071 0.953772 0.409 Uiso 1 1 calc R U . . .
H39B H 0.369413 0.818022 0.927244 0.409 Uiso 1 1 calc R U . . .
H39C H 0.301573 0.814707 0.907354 0.409 Uiso 1 1 calc R U . . .
C157 C 0.5492(11) 0.9145(8) 0.3721(6) 0.252(8) Uani 1 1 d D U . . .
H15O H 0.522699 0.933943 0.342140 0.379 Uiso 1 1 calc R U . . .
H15P H 0.514175 0.924095 0.394469 0.379 Uiso 1 1 calc R U . . .
H15Q H 0.580244 0.936441 0.373341 0.379 Uiso 1 1 calc R U . . .
C79 C 0.5271(14) 0.0721(14) 0.9840(9) 0.272(7) Uani 1 1 d D U . . .
H79A H 0.475197 0.084253 0.983810 0.408 Uiso 1 1 calc R U . . .
H79B H 0.535604 0.097681 0.955234 0.408 Uiso 1 1 calc R U . . .
H79C H 0.556474 0.021425 0.988838 0.408 Uiso 1 1 calc R U . . .
C159 C 0.9551(11) 0.3072(11) 0.5866(6) 0.275(7) Uani 1 1 d D U . . .
H15R H 0.995478 0.259288 0.597209 0.412 Uiso 1 1 calc R U . . .
H15S H 0.936470 0.316470 0.555870 0.412 Uiso 1 1 calc R U . . .
H15T H 0.972651 0.340817 0.587295 0.412 Uiso 1 1 calc R U . . .
C5 C 0.8447(15) 0.6100(12) 0.5029(6) 0.302(10) Uani 1 1 d D U . . .
H5A H 0.896990 0.577168 0.505711 0.454 Uiso 1 1 calc DR U . . .
H5B H 0.827830 0.607456 0.532791 0.454 Uiso 1 1 calc R U . . .
H5C H 0.817531 0.597457 0.485211 0.454 Uiso 1 1 calc R U . . .
C161 C 0.7237(13) 0.7596(11) 0.8750(8) 0.254(7) Uani 1 1 d D U . . .
H16C H 0.706989 0.810076 0.861524 0.381 Uiso 1 1 calc R U . . .
H16D H 0.732264 0.747739 0.907671 0.381 Uiso 1 1 calc R U . . .
H16E H 0.769218 0.732909 0.863256 0.381 Uiso 1 1 calc R U . . .
C81 C 0.0867(14) 1.0811(14) 0.6256(9) 0.354(10) Uani 1 1 d D U . . .
H81A H 0.053607 1.131742 0.614650 0.530 Uiso 1 1 calc R U . . .
H81B H 0.114227 1.065204 0.601317 0.530 Uiso 1 1 calc R U . . .
H81C H 0.058181 1.055987 0.636023 0.530 Uiso 1 1 calc R U . . .
C163 C 0.9496(13) 0.1626(13) 0.8457(8) 0.231(5) Uani 1 1 d D U . . .
H16F H 0.943842 0.119759 0.850928 0.277 Uiso 1 1 calc R U . . .
H16G H 0.990510 0.151301 0.867083 0.277 Uiso 1 1 calc R U . . .
C41 C 0.5489(8) 0.0924(11) 1.0220(8) 0.233(5) Uani 1 1 d D U . . .
C165 C 0.4201(12) 0.9672(10) 0.8173(7) 0.281(8) Uani 1 1 d D U . . .
H16H H 0.403252 1.017839 0.810206 0.422 Uiso 1 1 calc R U . . .
H16I H 0.410513 0.949294 0.847995 0.422 Uiso 1 1 calc R U . . .
H16J H 0.472640 0.943123 0.814808 0.422 Uiso 1 1 calc R U . . .
C83 C 0.1841(14) 0.8699(11) 0.8110(6) 0.275(8) Uani 1 1 d D U . . .
H83A H 0.169237 0.844287 0.836913 0.413 Uiso 1 1 calc R U . . .
H83B H 0.231468 0.865703 0.819327 0.413 Uiso 1 1 calc R U . . .
H83C H 0.147488 0.919612 0.801726 0.413 Uiso 1 1 calc DR U . . .
C167 C 0.1406(10) 1.0660(6) 0.6651(7) 0.299(7) Uani 1 1 d D U . . .
C21 C 0.6278(13) 0.0787(13) 0.7319(8) 0.259(7) Uani 1 1 d D U . . .
H21A H 0.593448 0.088886 0.706979 0.388 Uiso 1 1 calc R U . . .
H21B H 0.657908 0.102042 0.721404 0.388 Uiso 1 1 calc R U . . .
H21C H 0.659314 0.027769 0.743348 0.388 Uiso 1 1 calc R U . . .
C169 C 0.1876(11) 1.1034(11) 0.6463(9) 0.325(9) Uani 1 1 d D U . . .
H16K H 0.156650 1.154450 0.638000 0.487 Uiso 1 1 calc R U . . .
H16L H 0.226860 1.089310 0.669236 0.487 Uiso 1 1 calc R U . . .
H16M H 0.208760 1.089968 0.619724 0.487 Uiso 1 1 calc R U . . .
C85 C 0.8301(14) 0.4664(14) 1.0072(8) 0.293(9) Uani 1 1 d D U . . .
H85A H 0.840322 0.443222 1.039590 0.440 Uiso 1 1 calc R U . . .
H85B H 0.840276 0.431335 0.991412 0.440 Uiso 1 1 calc R U . . .
H85C H 0.861187 0.488961 0.997680 0.440 Uiso 1 1 calc R U . . .
C171 C 0.0544(12) 0.8931(14) 0.5110(8) 0.262(7) Uani 1 1 d D U . . .
H17F H 0.020013 0.874455 0.510886 0.393 Uiso 1 1 calc R U . . .
H17G H 0.073333 0.882386 0.541989 0.393 Uiso 1 1 calc R U . . .
H17H H 0.029325 0.944180 0.497181 0.393 Uiso 1 1 calc R U . . .
C43 C 0.8636(13) 0.2737(16) 1.0931(9) 0.309(9) Uani 1 1 d D U . . .
H43A H 0.852727 0.258429 1.123828 0.463 Uiso 1 1 calc R U . . .
H43B H 0.845767 0.324665 1.083867 0.463 Uiso 1 1 calc R U . . .
H43C H 0.839290 0.261986 1.072868 0.463 Uiso 1 1 calc R U . . .
C173 C 0.915(2) 0.0533(18) 0.7705(13) 0.173(7) Uani 0.5 1 d . U P A 2
H17I H 0.884929 0.063547 0.795276 0.259 Uiso 0.5 1 calc R U P A 2
H17J H 0.953459 0.004532 0.780134 0.259 Uiso 0.5 1 calc R U P A 2
H17K H 0.936270 0.085070 0.761748 0.259 Uiso 0.5 1 calc R U P A 2
C87 C 0.3574(12) 0.2761(12) 0.9077(6) 0.274(8) Uani 1 1 d D U . . .
H87A H 0.334918 0.250856 0.928142 0.412 Uiso 1 1 calc R U . . .
H87B H 0.407897 0.258327 0.919812 0.412 Uiso 1 1 calc R U . . .
H87C H 0.329706 0.326434 0.904741 0.412 Uiso 1 1 calc R U . . .
C175 C 0.1180(11) 1.0815(14) 0.3895(7) 0.306(10) Uani 1 1 d D U . . .
H17L H 0.104720 1.129877 0.371713 0.459 Uiso 1 1 calc R U . . .
H17M H 0.135233 1.050845 0.370089 0.459 Uiso 1 1 calc R U . . .
H17N H 0.075087 1.079854 0.403008 0.459 Uiso 1 1 calc R U . . .
C11 C 0.8668(10) 0.2618(10) 0.6161(7) 0.237(6) Uani 1 1 d D U . . .
H11G H 0.905528 0.214051 0.630386 0.356 Uiso 1 1 calc R U . . .
H11H H 0.823421 0.270754 0.632330 0.356 Uiso 1 1 calc R U . . .
H11I H 0.854512 0.266823 0.584910 0.356 Uiso 1 1 calc R U . . .
C177 C 0.4062(11) 1.0184(10) 0.5268(7) 0.201(5) Uani 1 1 d D U . . .
H17O H 0.432623 1.046481 0.522607 0.241 Uiso 1 1 calc R U . . .
H17P H 0.402464 1.007170 0.498845 0.241 Uiso 1 1 calc R U . . .
C89 C 0.1194(10) 0.6788(14) 0.6658(8) 0.270(6) Uani 1 1 d D U . . .
C179 C 0.8622(16) 0.6767(15) 0.4342(8) 0.329(11) Uani 1 1 d D U . . .
H17Q H 0.913782 0.641205 0.439919 0.494 Uiso 1 1 calc R U . . .
H17R H 0.834471 0.661388 0.419233 0.494 Uiso 1 1 calc R U . . .
H17S H 0.857739 0.721521 0.414929 0.494 Uiso 1 1 calc R U . . .
C45 C 0.8382(13) -0.0179(11) 1.1182(7) 0.290(8) Uani 1 1 d D U . . .
H45A H 0.876607 -0.055189 1.141610 0.435 Uiso 1 1 calc R U . . .
H45B H 0.857180 0.011955 1.098984 0.435 Uiso 1 1 calc R U . . .
H45C H 0.796555 0.010665 1.132088 0.435 Uiso 1 1 calc R U . . .
C181 C 0.6449(13) 0.7755(10) 0.8125(6) 0.230(6) Uani 1 1 d D U . . .
H18A H 0.629822 0.825806 0.805169 0.345 Uiso 1 1 calc R U . . .
H18B H 0.687375 0.753354 0.796822 0.345 Uiso 1 1 calc R U . . .
H18C H 0.604617 0.769022 0.803074 0.345 Uiso 1 1 calc R U . . .
C91 C 0.858(2) 0.0233(18) 0.7767(12) 0.168(7) Uani 0.5 1 d . U P A 1
H91A H 0.897514 -0.024977 0.784716 0.252 Uiso 0.5 1 calc R U P A 1
H91B H 0.860951 0.046627 0.798118 0.252 Uiso 0.5 1 calc R U P A 1
H91C H 0.810651 0.022634 0.777407 0.252 Uiso 0.5 1 calc R U P A 1
C183 C 0.1877(11) 0.5976(12) 0.8389(8) 0.240(7) Uani 1 1 d D U . . .
H18D H 0.188417 0.570223 0.869645 0.361 Uiso 1 1 calc R U . . .
H18E H 0.197115 0.636326 0.839625 0.361 Uiso 1 1 calc R U . . .
H18F H 0.139810 0.616601 0.822481 0.361 Uiso 1 1 calc R U . . .
C23 C 0.8021(12) -0.0760(12) 0.9453(7) 0.280(8) Uani 1 1 d D U . . .
H23A H 0.821055 -0.123726 0.965915 0.420 Uiso 1 1 calc R U . . .
H23B H 0.842817 -0.068650 0.932688 0.420 Uiso 1 1 calc R U . . .
H23C H 0.775254 -0.041779 0.961501 0.420 Uiso 1 1 calc R U . . .
C185 C 1.0547(11) 0.5262(15) 0.6192(9) 0.356(11) Uani 1 1 d D U . . .
H18G H 1.044725 0.570093 0.595980 0.535 Uiso 1 1 calc R U . . .
H18H H 1.089088 0.517765 0.643464 0.535 Uiso 1 1 calc R U . . .
H18I H 1.075846 0.487115 0.606086 0.535 Uiso 1 1 calc R U . . .
C93 C 0.3961(13) 0.9786(10) 0.7363(6) 0.292(9) Uani 1 1 d D U . . .
H93A H 0.380063 1.029225 0.728197 0.437 Uiso 1 1 calc R U . . .
H93B H 0.448854 0.953447 0.734805 0.437 Uiso 1 1 calc R U . . .
H93C H 0.370477 0.969318 0.715344 0.437 Uiso 1 1 calc R U . . .
C187 C 0.8780(12) -0.0929(9) 1.0657(6) 0.255(8) Uani 1 1 d D U . . .
H18J H 0.917021 -0.131527 1.088338 0.383 Uiso 1 1 calc R U . . .
H18K H 0.862077 -0.112036 1.046178 0.383 Uiso 1 1 calc R U . . .
H18L H 0.896309 -0.061550 1.047739 0.383 Uiso 1 1 calc R U . . .
C47 C 0.9382(14) 0.6037(10) 0.6463(8) 0.364(10) Uani 1 1 d D U . . .
H47A H 0.933823 0.641253 0.619413 0.546 Uiso 1 1 calc R U . . .
H47B H 0.889463 0.609878 0.653332 0.546 Uiso 1 1 calc DR U . . .
H47C H 0.962900 0.605749 0.671587 0.546 Uiso 1 1 calc R U . . .
C189 C 0.0892(15) 0.7587(14) 0.6552(10) 0.315(9) Uani 1 1 d D U . . .
H18M H 0.042886 0.782973 0.636020 0.472 Uiso 1 1 calc R U . . .
H18N H 0.081181 0.771471 0.683211 0.472 Uiso 1 1 calc R U . . .
H18O H 0.124449 0.772502 0.639627 0.472 Uiso 1 1 calc R U . . .
C95 C 0.0937(13) 1.1024(9) 0.6995(8) 0.343(11) Uani 1 1 d D U . . .
H95A H 0.067316 1.153371 0.685311 0.514 Uiso 1 1 calc R U . . .
H95B H 0.058667 1.084622 0.709064 0.514 Uiso 1 1 calc DR U . . .
H95C H 0.125860 1.092190 0.725630 0.514 Uiso 1 1 calc R U . . .
C191 C 0.2960(9) 0.9952(12) 0.7872(7) 0.279(8) Uani 1 1 d D U . . .
H19G H 0.281871 1.045288 0.779994 0.419 Uiso 1 1 calc R U . . .
H19H H 0.268596 0.988120 0.765978 0.419 Uiso 1 1 calc R U . . .
H19I H 0.285165 0.978478 0.817769 0.419 Uiso 1 1 calc R U . . .
C3 C 0.7488(14) 0.5226(10) 0.9958(4) 0.232(5) Uani 1 1 d D U . . .
C193 C 0.1508(13) 1.1058(13) 0.4572(7) 0.309(9) Uani 1 1 d D U . . .
H19J H 0.136316 1.154186 0.438993 0.464 Uiso 1 1 calc R U . . .
H19K H 0.108509 1.103227 0.471132 0.464 Uiso 1 1 calc R U . . .
H19L H 0.189641 1.090984 0.480642 0.464 Uiso 1 1 calc R U . . .
C97 C 0.6989(15) 0.4882(14) 1.0125(8) 0.272(7) Uani 1 1 d D U . . .
H97A H 0.710578 0.465051 1.044902 0.407 Uiso 1 1 calc R U . . .
H97B H 0.647670 0.524403 1.006161 0.407 Uiso 1 1 calc R U . . .
H97C H 0.706983 0.453277 0.997017 0.407 Uiso 1 1 calc R U . . .
C195 C 0.6005(14) 0.7872(13) 0.8845(9) 0.292(9) Uani 1 1 d D U . . .
H19M H 0.586529 0.836855 0.869734 0.438 Uiso 1 1 calc R U . . .
H19N H 0.559110 0.778645 0.880579 0.438 Uiso 1 1 calc R U . . .
H19O H 0.614157 0.775771 0.916524 0.438 Uiso 1 1 calc R U . . .
C49 C 1.0410(12) 0.4143(9) 0.9773(8) 0.317(9) Uani 1 1 d D U . . .
H49A H 1.074427 0.434761 0.971512 0.476 Uiso 1 1 calc R U . . .
H49B H 1.002078 0.437851 0.952451 0.476 Uiso 1 1 calc R U . . .
H49C H 1.019495 0.420447 1.005275 0.476 Uiso 1 1 calc R U . . .
C197 C 1.1440(14) 0.2088(13) 0.7263(8) 0.313(8) Uani 1 1 d D U . . .
H19P H 1.192867 0.168710 0.736028 0.469 Uiso 1 1 calc R U . . .
H19Q H 1.109287 0.200782 0.746339 0.469 Uiso 1 1 calc R U . . .
H19R H 1.128875 0.213958 0.695579 0.469 Uiso 1 1 calc R U . . .
C99 C 0.9170(10) 0.8029(10) 0.7379(9) 0.290(8) Uani 1 1 d D U . . .
H99A H 0.916072 0.847724 0.735848 0.435 Uiso 1 1 calc R U . . .
H99B H 0.962017 0.764070 0.755655 0.435 Uiso 1 1 calc R U . . .
H99C H 0.915110 0.798463 0.707705 0.435 Uiso 1 1 calc R U . . .
C199 C 1.1187(13) 0.3268(13) 0.9372(7) 0.315(9) Uani 1 1 d D U . . .
H19S H 1.156322 0.342219 0.934192 0.473 Uiso 1 1 calc R U . . .
H19T H 1.140970 0.277406 0.937633 0.473 Uiso 1 1 calc R U . . .
H19U H 1.080922 0.355728 0.911693 0.473 Uiso 1 1 calc R U . . .
C25 C 0.6869(9) -0.0796(12) 0.9265(7) 0.271(8) Uani 1 1 d D U . . .
H25A H 0.706657 -0.126140 0.948599 0.406 Uiso 1 1 calc R U . . .
H25B H 0.657336 -0.043573 0.940972 0.406 Uiso 1 1 calc R U . . .
H25C H 0.656458 -0.077227 0.902239 0.406 Uiso 1 1 calc R U . . .
C201 C 0.9831(11) 0.5319(9) 0.6378(6) 0.321(7) Uani 1 1 d D U . . .
C101 C 0.828(2) 0.0208(18) 0.7402(13) 0.172(6) Uani 0.5 1 d . U P A 2
H10A H 0.795365 0.034572 0.763016 0.258 Uiso 0.5 1 calc R U P A 2
H10B H 0.800209 0.026449 0.713530 0.258 Uiso 0.5 1 calc R U P A 2
H10C H 0.865314 -0.028506 0.752164 0.258 Uiso 0.5 1 calc R U P A 2
C203 C 0.912(2) 0.048(2) 0.6958(13) 0.176(7) Uani 0.5 1 d . U P A 2
H20A H 0.933959 0.079845 0.689155 0.265 Uiso 0.5 1 calc R U P A 2
H20B H 0.950155 -0.000443 0.707024 0.265 Uiso 0.5 1 calc R U P A 2
H20C H 0.885050 0.054511 0.668390 0.265 Uiso 0.5 1 calc R U P A 2
C51 C 1.0087(11) 0.5456(11) 0.8591(6) 0.277(8) Uani 1 1 d D U . . .
H51A H 1.046200 0.499116 0.876688 0.415 Uiso 1 1 calc R U . . .
H51B H 1.032125 0.573441 0.843048 0.415 Uiso 1 1 calc R U . . .
H51C H 0.976094 0.569564 0.879161 0.415 Uiso 1 1 calc R U . . .
C205 C 0.876(2) 0.0128(18) 0.6990(12) 0.168(6) Uani 0.5 1 d . U P A 1
H20D H 0.915594 -0.033986 0.714009 0.252 Uiso 0.5 1 calc R U P A 1
H20E H 0.830779 0.009471 0.695592 0.252 Uiso 0.5 1 calc R U P A 1
H20F H 0.888273 0.031150 0.669299 0.252 Uiso 0.5 1 calc R U P A 1
C103 C 0.9723(15) 0.2643(14) 1.1228(7) 0.325(9) Uani 1 1 d D U . . .
H10D H 0.957087 0.251098 1.152641 0.487 Uiso 1 1 calc R U . . .
H10E H 1.025629 0.244171 1.125007 0.487 Uiso 1 1 calc DR U . . .
H10F H 0.950159 0.315641 1.111223 0.487 Uiso 1 1 calc R U . . .
C207 C 0.6474(10) 0.8205(10) 0.3440(7) 0.281(9) Uani 1 1 d D U . . .
H20G H 0.617324 0.839337 0.315307 0.422 Uiso 1 1 calc R U . . .
H20H H 0.678125 0.843525 0.342549 0.422 Uiso 1 1 calc R U . . .
H20I H 0.678472 0.769781 0.350126 0.422 Uiso 1 1 calc R U . . .
C13 C 0.9384(15) 0.5234(16) 0.6037(7) 0.383(11) Uani 1 1 d D U . . .
H13M H 0.921982 0.563826 0.576672 0.575 Uiso 1 1 calc DR U . . .
H13N H 0.969061 0.480179 0.595732 0.575 Uiso 1 1 calc R U . . .
H13O H 0.895884 0.520694 0.617066 0.575 Uiso 1 1 calc R U . . .
C209 C 0.5327(15) 0.0451(15) 1.0619(9) 0.317(10) Uani 1 1 d D U . . .
H20J H 0.480702 0.057986 1.058959 0.476 Uiso 1 1 calc R U . . .
H20K H 0.562019 -0.004044 1.062392 0.476 Uiso 1 1 calc R U . . .
H20L H 0.544997 0.051167 1.089815 0.476 Uiso 1 1 calc R U . . .
C105 C 0.9454(19) 0.0567(18) 0.7311(14) 0.168(6) Uani 0.5 1 d . U P A 1
H10G H 0.981186 0.006754 0.741837 0.252 Uiso 0.5 1 calc R U P A 1
H10H H 0.955355 0.077710 0.701294 0.252 Uiso 0.5 1 calc R U P A 1
H10I H 0.948995 0.080802 0.751943 0.252 Uiso 0.5 1 calc R U P A 1
C211 C 0.8792(14) 0.8026(11) 0.8042(7) 0.292(8) Uani 1 1 d D U . . .
H21D H 0.877459 0.848371 0.799816 0.438 Uiso 1 1 calc R U . . .
H21E H 0.848710 0.795346 0.827846 0.438 Uiso 1 1 calc R U . . .
H21F H 0.929778 0.765325 0.813070 0.438 Uiso 1 1 calc R U . . .
C53 C 0.5367(13) 0.0694(13) 0.7816(9) 0.273(8) Uani 1 1 d D U . . .
H53A H 0.502969 0.083271 0.755353 0.410 Uiso 1 1 calc R U . . .
H53B H 0.567554 0.018279 0.790832 0.410 Uiso 1 1 calc R U . . .
H53C H 0.508786 0.083413 0.806259 0.410 Uiso 1 1 calc R U . . .
C213 C 0.7205(13) 0.5136(12) 0.4888(5) 0.260(6) Uani 1 1 d D U . . .
C107 C 0.0849(14) 0.8773(13) 0.4362(7) 0.275(8) Uani 1 1 d D U . . .
H10J H 0.052041 0.856634 0.436993 0.412 Uiso 1 1 calc R U . . .
H10K H 0.057339 0.928441 0.423450 0.412 Uiso 1 1 calc R U . . .
H10L H 0.124023 0.858286 0.417564 0.412 Uiso 1 1 calc R U . . .
C215 C 0.7809(9) 0.8683(10) 0.7392(7) 0.270(7) Uani 1 1 d D U . . .
H21G H 0.787465 0.908889 0.738988 0.406 Uiso 1 1 calc R U . . .
H21H H 0.769961 0.870582 0.708364 0.406 Uiso 1 1 calc R U . . .
H21I H 0.740302 0.868668 0.756580 0.406 Uiso 1 1 calc R U . . .
C27 C 0.7457(16) 0.5703(12) 1.0236(7) 0.265(8) Uani 1 1 d D U . . .
H27A H 0.756950 0.543720 1.055488 0.397 Uiso 1 1 calc R U . . .
H27B H 0.781555 0.587308 1.014446 0.397 Uiso 1 1 calc R U . . .
H27C H 0.696643 0.610500 1.018512 0.397 Uiso 1 1 calc R U . . .
C217 C 0.4887(12) 0.1681(11) 1.0158(9) 0.257(8) Uani 1 1 d D U . . .
H21J H 0.440763 0.169672 1.014911 0.385 Uiso 1 1 calc R U . . .
H21K H 0.494730 0.183922 1.040918 0.385 Uiso 1 1 calc R U . . .
H21L H 0.492310 0.199059 0.987633 0.385 Uiso 1 1 calc R U . . .
C109 C 0.4748(12) 0.6817(12) 0.9258(7) 0.244(7) Uani 1 1 d D U . . .
H10M H 0.466142 0.660404 0.955982 0.366 Uiso 1 1 calc R U . . .
H10N H 0.499974 0.645228 0.910894 0.366 Uiso 1 1 calc R U . . .
H10O H 0.505007 0.704049 0.927949 0.366 Uiso 1 1 calc R U . . .
C219 C 0.6565(12) 0.3625(11) 0.9550(6) 0.199(5) Uani 1 1 d . U . . .
H21M H 0.622128 0.357154 0.976815 0.239 Uiso 1 1 calc R U . . .
H21N H 0.646246 0.412173 0.946617 0.239 Uiso 1 1 calc R U . . .
C55 C 0.4773(14) 0.6644(11) 0.5443(7) 0.219(6) Uani 1 1 d D U . . .
H55A H 0.432825 0.668175 0.530471 0.263 Uiso 1 1 calc R U . . .
H55B H 0.516130 0.616238 0.546642 0.263 Uiso 1 1 calc R U . . .
C221 C 0.2457(9) 1.0610(14) 0.4056(8) 0.338(11) Uani 1 1 d D U . . .
H22G H 0.230913 1.109444 0.387243 0.507 Uiso 1 1 calc R U . . .
H22H H 0.283801 1.046893 0.429306 0.507 Uiso 1 1 calc R U . . .
H22I H 0.264574 1.029629 0.386619 0.507 Uiso 1 1 calc R U . . .
C111 C 0.1790(10) 1.0564(7) 0.4268(6) 0.267(6) Uani 1 1 d D U . . .
C223 C 0.9471(13) 0.2360(14) 1.0908(6) 0.282(6) Uani 1 1 d D U . . .
C7 C 1.1764(14) 0.2632(15) 0.7763(7) 0.326(10) Uani 1 1 d D U . . .
H7A H 1.223036 0.219757 0.784418 0.488 Uiso 1 1 calc R U . . .
H7B H 1.184162 0.302654 0.777408 0.488 Uiso 1 1 calc R U . . .
H7C H 1.141628 0.258479 0.797420 0.488 Uiso 1 1 calc R U . . .
C225 C 0.6659(15) 0.4863(15) 0.4829(8) 0.312(9) Uani 1 1 d D U . . .
H22J H 0.645880 0.504359 0.451341 0.468 Uiso 1 1 calc R U . . .
H22K H 0.691301 0.434820 0.491950 0.468 Uiso 1 1 calc R U . . .
H22L H 0.626063 0.502553 0.501589 0.468 Uiso 1 1 calc R U . . .
C113 C 1.1998(15) 0.2889(16) 0.6954(8) 0.380(12) Uani 1 1 d D U . . .
H11J H 1.247631 0.246916 0.703273 0.570 Uiso 1 1 calc R U . . .
H11K H 1.181614 0.297988 0.664526 0.570 Uiso 1 1 calc R U . . .
H11L H 1.204464 0.329330 0.697879 0.570 Uiso 1 1 calc R U . . .
C227 C 0.2777(9) 0.2835(13) 0.8457(7) 0.297(9) Uani 1 1 d D U . . .
H22M H 0.258689 0.259367 0.869808 0.446 Uiso 1 1 calc R U . . .
H22N H 0.246613 0.334461 0.838529 0.446 Uiso 1 1 calc R U . . .
H22O H 0.277966 0.268708 0.818999 0.446 Uiso 1 1 calc R U . . .
C229 C 0.9531(12) 0.0130(8) 0.9195(7) 0.226(5) Uani 1 1 d D U . . .
H22P H 1.005301 -0.008726 0.914252 0.271 Uiso 1 1 calc R U . . .
H22Q H 0.924233 0.012031 0.895505 0.271 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 Ti4 3.491(3) . ?
La1 Ti2 3.501(3) . ?
La1 O8 2.523(8) . ?
La1 O22 2.464(10) . ?
La1 O24 2.495(10) . ?
La1 O28 2.899(10) . ?
La1 O36 2.490(10) . ?
La1 O40 2.447(9) . ?
La1 O13 2.559(8) . ?
La1 O7 2.522(9) . ?
La1 O29 2.583(9) . ?
La1 C12 3.081(16) . ?
La2 Ti6 3.477(3) . ?
La2 Ti7 3.490(3) . ?
La2 Ti3 3.552(4) . ?
La2 O1 2.451(9) . ?
La2 O16 2.611(9) . ?
La2 O20 2.515(9) . ?
La2 O3 2.518(12) . ?
La2 O25 2.510(9) . ?
La2 O2 2.464(12) . ?
La2 O35 2.467(10) . ?
La2 O9 2.542(13) . ?
Ti1 O12 1.989(10) . ?
Ti1 O16 1.803(8) . ?
Ti1 O28 2.134(9) . ?
Ti1 O42 1.975(9) . ?
Ti1 O13 1.820(10) . ?
Ti1 O19 2.064(14) . ?
Ti4 Ti7 3.131(4) . ?
Ti4 O4 2.041(11) . ?
Ti4 O8 1.755(9) . ?
Ti4 O14 1.947(9) . ?
Ti4 O18 1.984(9) . ?
Ti4 O32 2.077(9) . ?
Ti4 O13 1.902(9) . ?
Ti6 O1 1.832(10) . ?
Ti6 O10 2.101(10) . ?
Ti6 O20 1.903(9) . ?
Ti6 O38 2.105(11) . ?
Ti6 O21 1.781(10) . ?
Ti6 O23 2.067(11) . ?
Ti7 O6 1.995(10) . ?
Ti7 O14 2.068(10) . ?
Ti7 O16 1.927(8) . ?
Ti7 O20 1.807(9) . ?
Ti7 O32 1.926(9) . ?
Ti7 O34 2.025(9) . ?
Ti2 O8 1.952(10) . ?
Ti2 O26 2.089(12) . ?
Ti2 O40 1.822(9) . ?
Ti2 O15 2.065(12) . ?
Ti2 O33 2.057(11) . ?
Ti2 O37 1.799(11) . ?
Ti5 O30 2.019(13) . ?
Ti5 O40 1.969(9) . ?
Ti5 O11 1.805(11) . ?
Ti5 O27 2.068(13) . ?
Ti5 O29 1.858(10) . ?
Ti5 O17 2.102(11) . ?
Ti3 O1 1.953(10) . ?
Ti3 O31 1.989(11) . ?
Ti3 O9 1.851(13) . ?
Ti3 O39 1.810(12) . ?
Ti3 O5 1.992(12) . ?
Ti3 O41 2.103(13) . ?
Ti3 C163 2.58(2) . ?
O4 C6 1.27(2) . ?
O6 C60 1.296(17) . ?
O10 C10 1.257(19) . ?
O12 C4 1.268(16) . ?
O14 C156 1.535(16) . ?
O18 C1 1.286(15) . ?
O22 C4 1.266(16) . ?
O24 C1 1.262(16) . ?
O26 C6 1.26(2) . ?
O28 C12 1.266(17) . ?
O30 C58 1.24(2) . ?
O32 C176 1.506(16) . ?
O34 C56 1.289(17) . ?
O36 C58 1.236(18) . ?
O38 C56 1.247(17) . ?
O42 C26 1.301(16) . ?
O21 C219 1.433(18) . ?
O11 C177 1.52(2) . ?
O23 C152 1.29(2) . ?
O3 C120 1.26(2) . ?
O25 C60 1.244(17) . ?
O27 C62 1.29(2) . ?
O7 C12 1.217(18) . ?
O29 C160 1.450(15) . ?
O15 C88 1.25(2) . ?
O31 C120 1.38(2) . ?
O2 C124 1.24(2) . ?
O33 C62 1.239(18) . ?
O17 C88 1.25(2) . ?
O35 C26 1.213(16) . ?
O9 C163 1.30(2) . ?
O37 C55 1.258(19) . ?
O19 C124 1.32(2) . ?
C1 C8 1.46(2) . ?
C4 C30 1.454(17) . ?
O39 C229 1.439(9) . ?
C6 C14 1.47(2) . ?
C8 C28 1.36(2) . ?
C8 C42 1.364(19) . ?
C10 O5 1.30(2) . ?
C10 C142 1.480(16) . ?
C12 C224 1.466(16) . ?
C14 C16 1.3900 . ?
C14 C24 1.3900 . ?
C16 H16 0.9500 . ?
C16 C18 1.3900 . ?
C18 C20 1.3900 . ?
C18 C89 1.493(10) . ?
C20 H20 0.9500 . ?
C20 C22 1.3900 . ?
C22 C24 1.3900 . ?
C22 C178 1.496(9) . ?
C24 H24 0.9500 . ?
C26 C76 1.416(16) . ?
C28 H28 0.9500 . ?
C28 C118 1.38(2) . ?
C30 C32 1.3900 . ?
C30 C40 1.3900 . ?
C32 H32 0.9500 . ?
C32 C34 1.3900 . ?
C34 C36 1.3900 . ?
C34 C196 1.502(9) . ?
C36 H36 0.9500 . ?
C36 C38 1.3900 . ?
C38 C40 1.3900 . ?
C38 C213 1.501(10) . ?
C40 H40 0.9500 . ?
C42 H42 0.9500 . ?
C42 C104 1.37(2) . ?
C44 C46 1.3900 . ?
C44 C54 1.3900 . ?
C44 C124 1.36(2) . ?
C46 H46 0.9500 . ?
C46 C48 1.3900 . ?
C48 C50 1.3900 . ?
C48 C139 1.510(9) . ?
C50 H50 0.9500 . ?
C50 C52 1.3900 . ?
C52 C54 1.3900 . ?
C52 C201 1.486(9) . ?
C54 H54 0.9500 . ?
C56 C198 1.442(17) . ?
C58 C180 1.51(2) . ?
C60 C92 1.457(16) . ?
O41 C152 1.28(2) . ?
C62 C106 1.43(2) . ?
C64 C66 1.3900 . ?
C64 C74 1.3900 . ?
C64 C152 1.45(2) . ?
C66 H66 0.9500 . ?
C66 C68 1.3900 . ?
C68 C70 1.3900 . ?
C68 C41 1.485(10) . ?
C70 H70 0.9500 . ?
C70 C72 1.3900 . ?
C72 C74 1.3900 . ?
C72 C29 1.506(9) . ?
C74 H74 0.9500 . ?
C76 C78 1.3900 . ?
C76 C86 1.3900 . ?
C78 H78 0.9500 . ?
C78 C80 1.3900 . ?
C80 C82 1.3900 . ?
C80 C133 1.503(9) . ?
C82 H82 0.9500 . ?
C82 C84 1.3900 . ?
C84 C86 1.3900 . ?
C84 C3 1.497(10) . ?
C86 H86 0.9500 . ?
C88 C168 1.47(2) . ?
C90 C100 1.504(9) . ?
C90 C138 1.538(9) . ?
C90 C117 1.537(10) . ?
C90 C15 1.534(9) . ?
C92 C94 1.3900 . ?
C92 C102 1.3900 . ?
C94 H94 0.9500 . ?
C94 C96 1.3900 . ?
C96 C98 1.3900 . ?
C96 C122 1.504(9) . ?
C98 H98 0.9500 . ?
C98 C100 1.3900 . ?
C100 C102 1.3900 . ?
C102 H102 0.9500 . ?
C104 C154 1.39(2) . ?
C104 C192 1.489(9) . ?
C106 C108 1.3900 . ?
C106 C116 1.3900 . ?
C108 H108 0.9500 . ?
C108 C110 1.3900 . ?
C110 C112 1.3900 . ?
C110 C167 1.520(9) . ?
C112 H112 0.9500 . ?
C112 C114 1.3900 . ?
C114 C116 1.3900 . ?
C114 C143 1.504(10) . ?
C116 H116 0.9500 . ?
C118 C154 1.41(2) . ?
C118 C210 1.498(10) . ?
C120 C130 1.48(2) . ?
C122 C173 1.61(3) . ?
C122 C91 1.57(4) . ?
C122 C101 1.44(3) . ?
C122 C203 1.40(3) . ?
C122 C205 1.60(3) . ?
C122 C105 1.63(4) . ?
C126 C128 1.3900 . ?
C126 C136 1.3900 . ?
C126 C31 1.514(9) . ?
C128 H128 0.9500 . ?
C128 C130 1.3900 . ?
C130 C132 1.3900 . ?
C132 H132 0.9500 . ?
C132 C134 1.3900 . ?
C134 C136 1.3900 . ?
C134 C223 1.494(10) . ?
C136 H136 0.9500 . ?
C138 H13A 0.9800 . ?
C138 H13B 0.9800 . ?
C138 H13C 0.9800 . ?
C140 H140 0.9500 . ?
C140 C142 1.3900 . ?
C140 C150 1.3900 . ?
C142 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C146 1.3900 . ?
C146 C148 1.3900 . ?
C146 C17 1.499(9) . ?
C148 H148 0.9500 . ?
C148 C150 1.3900 . ?
C150 C127 1.490(9) . ?
C154 H154 0.9500 . ?
C156 H15A 0.9900 . ?
C156 H15B 0.9900 . ?
C156 C125 1.429(9) . ?
C158 C194 1.535(9) . ?
C158 C202 1.495(9) . ?
C158 C61 1.534(10) . ?
C158 C65 1.546(10) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C160 C57 1.48(2) . ?
C162 H162 0.9500 . ?
C162 C164 1.3900 . ?
C162 C172 1.3900 . ?
C164 C166 1.3900 . ?
C164 C121 1.499(9) . ?
C166 H166 0.9500 . ?
C166 C168 1.3900 . ?
C168 C170 1.3900 . ?
C170 H170 0.9500 . ?
C170 C172 1.3900 . ?
C172 C111 1.500(9) . ?
C174 H17A 0.9800 . ?
C174 H17B 0.9800 . ?
C174 H17C 0.9800 . ?
C174 C177 1.446(10) . ?
C176 H17D 0.9900 . ?
C176 H17E 0.9900 . ?
C176 C67 1.43(2) . ?
C178 C2 1.541(10) . ?
C178 C73 1.547(10) . ?
C178 C183 1.534(10) . ?
C180 C182 1.3900 . ?
C180 C190 1.3900 . ?
C182 H182 0.9500 . ?
C182 C184 1.3900 . ?
C184 C186 1.3900 . ?
C184 C141 1.512(10) . ?
C186 H186 0.9500 . ?
C186 C188 1.3900 . ?
C188 C190 1.3900 . ?
C188 C212 1.505(9) . ?
C190 H190 0.9500 . ?
C192 C165 1.552(9) . ?
C192 C93 1.529(9) . ?
C192 C191 1.543(9) . ?
C194 H19A 0.9800 . ?
C194 H19B 0.9800 . ?
C194 H19C 0.9800 . ?
C196 C9 1.547(9) . ?
C196 C159 1.536(9) . ?
C196 C11 1.545(9) . ?
C198 C200 1.3900 . ?
C198 C208 1.3900 . ?
C200 H200 0.9500 . ?
C200 C202 1.3900 . ?
C202 C204 1.3900 . ?
C204 H204 0.9500 . ?
C204 C206 1.3900 . ?
C206 C208 1.3900 . ?
C206 C129 1.511(9) . ?
C208 H208 0.9500 . ?
C210 C63 1.537(10) . ?
C210 C39 1.527(10) . ?
C210 C109 1.535(10) . ?
C212 C75 1.550(9) . ?
C212 C157 1.536(9) . ?
C212 C207 1.556(9) . ?
C214 H214 0.9500 . ?
C214 C216 1.3900 . ?
C214 C224 1.3900 . ?
C216 C218 1.3900 . ?
C216 C119 1.510(9) . ?
C218 H218 0.9500 . ?
C218 C220 1.3900 . ?
C220 C222 1.3900 . ?
C220 C123 1.509(9) . ?
C222 H222 0.9500 . ?
C222 C224 1.3900 . ?
C226 H22A 0.9800 . ?
C226 H22B 0.9800 . ?
C226 H22C 0.9800 . ?
C226 C229 1.518(10) . ?
C228 H22D 0.9800 . ?
C228 H22E 0.9800 . ?
C228 H22F 0.9800 . ?
C228 C213 1.528(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C115 C31 1.546(9) . ?
C29 C135 1.529(9) . ?
C29 C45 1.560(9) . ?
C29 C187 1.542(9) . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C163 1.419(10) . ?
C119 C69 1.570(9) . ?
C119 C149 1.544(9) . ?
C119 C51 1.547(9) . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C121 C77 1.530(10) . ?
C121 C171 1.543(10) . ?
C121 C107 1.542(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C123 C99 1.533(9) . ?
C123 C211 1.527(9) . ?
C123 C215 1.527(9) . ?
C31 C49 1.553(10) . ?
C31 C199 1.556(10) . ?
C125 H12A 0.9800 . ?
C125 H12B 0.9800 . ?
C125 H12C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C127 C137 1.533(10) . ?
C127 C21 1.536(10) . ?
C127 C53 1.536(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C129 C153 1.532(9) . ?
C129 C87 1.547(9) . ?
C129 C227 1.552(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C131 C89 1.531(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C143 1.539(10) . ?
C133 C161 1.531(10) . ?
C133 C181 1.541(10) . ?
C133 C195 1.527(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C17 C151 1.546(9) . ?
C17 C23 1.541(9) . ?
C17 C25 1.539(9) . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 H13L 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C139 C197 1.553(10) . ?
C139 C7 1.560(10) . ?
C139 C113 1.551(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C89 1.546(10) . ?
C141 C147 1.548(10) . ?
C141 C5 1.555(10) . ?
C141 C179 1.540(10) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C55 1.441(10) . ?
C143 C145 1.547(10) . ?
C143 C83 1.550(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C213 1.549(10) . ?
C149 H14G 0.9800 . ?
C149 H14H 0.9800 . ?
C149 H14I 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C151 H15F 0.9800 . ?
C151 H15G 0.9800 . ?
C151 H15H 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C19 C219 1.53(2) . ?
C153 H15I 0.9800 . ?
C153 H15J 0.9800 . ?
C153 H15K 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C155 H15L 0.9800 . ?
C155 H15M 0.9800 . ?
C155 H15N 0.9800 . ?
C155 C223 1.546(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C157 H15O 0.9800 . ?
C157 H15P 0.9800 . ?
C157 H15Q 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C41 1.535(10) . ?
C159 H15R 0.9800 . ?
C159 H15S 0.9800 . ?
C159 H15T 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C161 H16C 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C167 1.552(10) . ?
C163 H16F 0.9900 . ?
C163 H16G 0.9900 . ?
C41 C209 1.530(10) . ?
C41 C217 1.537(10) . ?
C165 H16H 0.9800 . ?
C165 H16I 0.9800 . ?
C165 H16J 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C167 C169 1.558(9) . ?
C167 C95 1.563(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C169 H16K 0.9800 . ?
C169 H16L 0.9800 . ?
C169 H16M 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C3 1.549(10) . ?
C171 H17F 0.9800 . ?
C171 H17G 0.9800 . ?
C171 H17H 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C223 1.547(10) . ?
C173 H17I 0.9800 . ?
C173 H17J 0.9800 . ?
C173 H17K 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C175 H17L 0.9800 . ?
C175 H17M 0.9800 . ?
C175 H17N 0.9800 . ?
C175 C111 1.540(9) . ?
C11 H11G 0.9800 . ?
C11 H11H 0.9800 . ?
C11 H11I 0.9800 . ?
C177 H17O 0.9900 . ?
C177 H17P 0.9900 . ?
C89 C189 1.537(10) . ?
C179 H17Q 0.9800 . ?
C179 H17R 0.9800 . ?
C179 H17S 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C183 H18D 0.9800 . ?
C183 H18E 0.9800 . ?
C183 H18F 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C185 H18G 0.9800 . ?
C185 H18H 0.9800 . ?
C185 H18I 0.9800 . ?
C185 C201 1.534(9) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C187 H18J 0.9800 . ?
C187 H18K 0.9800 . ?
C187 H18L 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C201 1.540(9) . ?
C189 H18M 0.9800 . ?
C189 H18N 0.9800 . ?
C189 H18O 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C191 H19G 0.9800 . ?
C191 H19H 0.9800 . ?
C191 H19I 0.9800 . ?
C3 C97 1.549(10) . ?
C3 C27 1.535(10) . ?
C193 H19J 0.9800 . ?
C193 H19K 0.9800 . ?
C193 H19L 0.9800 . ?
C193 C111 1.555(10) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C195 H19M 0.9800 . ?
C195 H19N 0.9800 . ?
C195 H19O 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C197 H19P 0.9800 . ?
C197 H19Q 0.9800 . ?
C197 H19R 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C199 H19S 0.9800 . ?
C199 H19T 0.9800 . ?
C199 H19U 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C201 C13 1.545(10) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C203 H20A 0.9800 . ?
C203 H20B 0.9800 . ?
C203 H20C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C205 H20D 0.9800 . ?
C205 H20E 0.9800 . ?
C205 H20F 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 C223 1.543(10) . ?
C207 H20G 0.9800 . ?
C207 H20H 0.9800 . ?
C207 H20I 0.9800 . ?
C13 H13M 0.9800 . ?
C13 H13N 0.9800 . ?
C13 H13O 0.9800 . ?
C209 H20J 0.9800 . ?
C209 H20K 0.9800 . ?
C209 H20L 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C213 C225 1.551(10) . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C215 H21G 0.9800 . ?
C215 H21H 0.9800 . ?
C215 H21I 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C217 H21J 0.9800 . ?
C217 H21K 0.9800 . ?
C217 H21L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C219 H21M 0.9900 . ?
C219 H21N 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C221 H22G 0.9800 . ?
C221 H22H 0.9800 . ?
C221 H22I 0.9800 . ?
C221 C111 1.543(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C225 H22J 0.9800 . ?
C225 H22K 0.9800 . ?
C225 H22L 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C227 H22M 0.9800 . ?
C227 H22N 0.9800 . ?
C227 H22O 0.9800 . ?
C229 H22P 0.9900 . ?
C229 H22Q 0.9900 . ?

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
Ti4 La1 Ti2 60.74(7) . . ?
O8 La1 Ti4 28.6(2) . . ?
O8 La1 Ti2 33.0(2) . . ?
O8 La1 O28 116.2(3) . . ?
O8 La1 O13 59.0(3) . . ?
O8 La1 O29 112.3(3) . . ?
O8 La1 C12 134.2(4) . . ?
O22 La1 Ti4 84.0(2) . . ?
O22 La1 Ti2 89.2(2) . . ?
O22 La1 O8 80.6(3) . . ?
O22 La1 O24 146.8(3) . . ?
O22 La1 O28 73.4(3) . . ?
O22 La1 O36 72.7(3) . . ?
O22 La1 O13 75.3(3) . . ?
O22 La1 O7 110.9(4) . . ?
O22 La1 O29 140.1(3) . . ?
O22 La1 C12 93.8(4) . . ?
O24 La1 Ti4 63.9(2) . . ?
O24 La1 Ti2 82.4(2) . . ?
O24 La1 O8 74.9(3) . . ?
O24 La1 O28 97.5(3) . . ?
O24 La1 O13 73.0(3) . . ?
O24 La1 O7 81.0(3) . . ?
O24 La1 O29 71.4(3) . . ?
O24 La1 C12 87.5(4) . . ?
O28 La1 Ti4 90.59(18) . . ?
O28 La1 Ti2 148.28(18) . . ?
O28 La1 C12 24.2(4) . . ?
O36 La1 Ti4 149.9(2) . . ?
O36 La1 Ti2 99.3(2) . . ?
O36 La1 O8 125.6(3) . . ?
O36 La1 O24 140.3(3) . . ?
O36 La1 O28 100.4(3) . . ?
O36 La1 O13 145.8(3) . . ?
O36 La1 O7 86.3(3) . . ?
O36 La1 O29 69.3(3) . . ?
O36 La1 C12 94.7(4) . . ?
O40 La1 Ti4 90.0(2) . . ?
O40 La1 Ti2 29.4(2) . . ?
O40 La1 O8 62.4(3) . . ?
O40 La1 O22 95.8(3) . . ?
O40 La1 O24 92.5(3) . . ?
O40 La1 O28 169.1(3) . . ?
O40 La1 O36 74.1(3) . . ?
O40 La1 O13 121.4(3) . . ?
O40 La1 O7 140.4(3) . . ?
O40 La1 O29 62.4(3) . . ?
O40 La1 C12 162.2(4) . . ?
O13 La1 Ti4 32.2(2) . . ?
O13 La1 Ti2 92.0(2) . . ?
O13 La1 O28 58.4(3) . . ?
O13 La1 O29 144.3(3) . . ?
O13 La1 C12 75.6(4) . . ?
O7 La1 Ti4 120.5(2) . . ?
O7 La1 Ti2 159.8(3) . . ?
O7 La1 O8 148.0(3) . . ?
O7 La1 O28 46.5(3) . . ?
O7 La1 O13 94.1(3) . . ?
O7 La1 O29 78.6(3) . . ?
O7 La1 C12 22.4(3) . . ?
O29 La1 Ti4 125.8(2) . . ?
O29 La1 Ti2 85.2(2) . . ?
O29 La1 O28 125.0(3) . . ?
O29 La1 C12 101.0(4) . . ?
C12 La1 Ti4 105.9(3) . . ?
C12 La1 Ti2 165.9(3) . . ?
Ti6 La2 Ti7 61.23(7) . . ?
Ti6 La2 Ti3 59.17(8) . . ?
Ti7 La2 Ti3 115.29(7) . . ?
O1 La2 Ti6 30.1(2) . . ?
O1 La2 Ti7 91.1(2) . . ?
O1 La2 Ti3 31.7(2) . . ?
O1 La2 O16 123.5(3) . . ?
O1 La2 O20 62.3(3) . . ?
O1 La2 O3 77.6(4) . . ?
O1 La2 O25 91.3(3) . . ?
O1 La2 O2 146.5(4) . . ?
O1 La2 O35 100.8(3) . . ?
O1 La2 O9 61.1(4) . . ?
O16 La2 Ti6 93.36(19) . . ?
O16 La2 Ti7 33.00(18) . . ?
O16 La2 Ti3 147.40(17) . . ?
O20 La2 Ti6 32.2(2) . . ?
O20 La2 Ti7 29.7(2) . . ?
O20 La2 Ti3 90.3(2) . . ?
O20 La2 O16 61.1(3) . . ?
O20 La2 O3 129.2(4) . . ?
O20 La2 O9 112.4(3) . . ?
O3 La2 Ti6 103.5(3) . . ?
O3 La2 Ti7 153.2(3) . . ?
O3 La2 Ti3 65.5(3) . . ?
O3 La2 O16 144.4(3) . . ?
O3 La2 O9 67.5(4) . . ?
O25 La2 Ti6 81.7(2) . . ?
O25 La2 Ti7 64.5(2) . . ?
O25 La2 Ti3 84.2(2) . . ?
O25 La2 O16 73.9(3) . . ?
O25 La2 O20 75.0(3) . . ?
O25 La2 O3 138.8(4) . . ?
O25 La2 O9 72.4(4) . . ?
O2 La2 Ti6 161.4(3) . . ?
O2 La2 Ti7 113.3(3) . . ?
O2 La2 Ti3 114.8(3) . . ?
O2 La2 O16 85.3(4) . . ?
O2 La2 O20 142.4(4) . . ?
O2 La2 O3 87.9(4) . . ?
O2 La2 O25 80.0(3) . . ?
O2 La2 O35 104.2(4) . . ?
O2 La2 O9 85.5(4) . . ?
O35 La2 Ti6 93.1(3) . . ?
O35 La2 Ti7 83.7(3) . . ?
O35 La2 Ti3 121.6(2) . . ?
O35 La2 O16 73.1(3) . . ?
O35 La2 O20 83.0(3) . . ?
O35 La2 O3 74.9(4) . . ?
O35 La2 O25 146.3(4) . . ?
O35 La2 O9 140.7(4) . . ?
O9 La2 Ti6 85.4(3) . . ?
O9 La2 Ti7 127.8(2) . . ?
O9 La2 Ti3 29.9(3) . . ?
O9 La2 O16 146.2(3) . . ?
O12 Ti1 La1 77.1(3) . . ?
O12 Ti1 O28 83.3(4) . . ?
O12 Ti1 O19 83.8(5) . . ?
O16 Ti1 La1 130.2(3) . . ?
O16 Ti1 O12 93.5(4) . . ?
O16 Ti1 O28 176.4(4) . . ?
O16 Ti1 O42 96.8(4) . . ?
O16 Ti1 O13 97.1(4) . . ?
O16 Ti1 O19 89.5(4) . . ?
O28 Ti1 La1 50.7(3) . . ?
O42 Ti1 La1 105.0(3) . . ?
O42 Ti1 O12 164.0(4) . . ?
O42 Ti1 O28 86.0(4) . . ?
O42 Ti1 O19 84.1(5) . . ?
O13 Ti1 La1 38.0(3) . . ?
O13 Ti1 O12 96.5(4) . . ?
O13 Ti1 O28 84.9(4) . . ?
O13 Ti1 O42 94.4(4) . . ?
O13 Ti1 O19 173.4(4) . . ?
O19 Ti1 La1 136.3(3) . . ?
O19 Ti1 O28 88.6(4) . . ?
Ti7 Ti4 La1 125.26(10) . . ?
O4 Ti4 La1 130.2(3) . . ?
O4 Ti4 Ti7 100.7(3) . . ?
O4 Ti4 O32 91.5(4) . . ?
O8 Ti4 La1 43.4(3) . . ?
O8 Ti4 Ti7 137.4(3) . . ?
O8 Ti4 O4 90.6(4) . . ?
O8 Ti4 O14 99.9(4) . . ?
O8 Ti4 O18 100.1(4) . . ?
O8 Ti4 O32 174.3(4) . . ?
O8 Ti4 O13 86.2(4) . . ?
O14 Ti4 La1 112.4(3) . . ?
O14 Ti4 Ti7 40.2(3) . . ?
O14 Ti4 O4 89.6(4) . . ?
O14 Ti4 O18 159.6(4) . . ?
O14 Ti4 O32 74.8(4) . . ?
O18 Ti4 La1 85.2(3) . . ?
O18 Ti4 Ti7 121.3(3) . . ?
O18 Ti4 O4 86.3(4) . . ?
O18 Ti4 O32 85.3(4) . . ?
O32 Ti4 La1 136.3(3) . . ?
O32 Ti4 Ti7 36.8(3) . . ?
O13 Ti4 La1 45.8(3) . . ?
O13 Ti4 Ti7 83.6(3) . . ?
O13 Ti4 O4 175.7(4) . . ?
O13 Ti4 O14 93.9(4) . . ?
O13 Ti4 O18 91.4(4) . . ?
O13 Ti4 O32 92.0(4) . . ?
O1 Ti6 La2 42.2(3) . . ?
O1 Ti6 O10 89.4(4) . . ?
O1 Ti6 O20 87.0(4) . . ?
O1 Ti6 O38 167.1(4) . . ?
O1 Ti6 O23 90.7(4) . . ?
O10 Ti6 La2 88.5(3) . . ?
O10 Ti6 O38 79.7(4) . . ?
O20 Ti6 La2 44.8(3) . . ?
O20 Ti6 O10 89.9(4) . . ?
O20 Ti6 O38 86.0(4) . . ?
O20 Ti6 O23 172.1(4) . . ?
O38 Ti6 La2 129.6(3) . . ?
O21 Ti6 La2 103.3(3) . . ?
O21 Ti6 O1 100.2(5) . . ?
O21 Ti6 O10 168.1(4) . . ?
O21 Ti6 O20 97.5(4) . . ?
O21 Ti6 O38 91.5(4) . . ?
O21 Ti6 O23 90.3(5) . . ?
O23 Ti6 La2 132.2(3) . . ?
O23 Ti6 O10 82.6(5) . . ?
O23 Ti6 O38 94.8(4) . . ?
Ti4 Ti7 La2 126.83(8) . . ?
O6 Ti7 La2 84.5(3) . . ?
O6 Ti7 Ti4 122.2(3) . . ?
O6 Ti7 O14 85.8(4) . . ?
O6 Ti7 O34 85.3(4) . . ?
O14 Ti7 La2 138.7(3) . . ?
O14 Ti7 Ti4 37.4(2) . . ?
O16 Ti7 La2 47.6(3) . . ?
O16 Ti7 Ti4 83.9(3) . . ?
O16 Ti7 O6 91.0(4) . . ?
O16 Ti7 O14 92.6(4) . . ?
O16 Ti7 O34 175.4(4) . . ?
O20 Ti7 La2 43.7(3) . . ?
O20 Ti7 Ti4 138.7(3) . . ?
O20 Ti7 O6 98.4(4) . . ?
O20 Ti7 O14 175.6(4) . . ?
O20 Ti7 O16 88.6(4) . . ?
O20 Ti7 O32 100.3(4) . . ?
O20 Ti7 O34 89.2(4) . . ?
O32 Ti7 La2 112.2(3) . . ?
O32 Ti7 Ti4 40.3(3) . . ?
O32 Ti7 O6 160.8(4) . . ?
O32 Ti7 O14 75.4(4) . . ?
O32 Ti7 O16 93.7(4) . . ?
O32 Ti7 O34 90.7(4) . . ?
O34 Ti7 La2 129.0(3) . . ?
O34 Ti7 Ti4 100.4(3) . . ?
O34 Ti7 O14 89.9(4) . . ?
O8 Ti2 La1 44.8(2) . . ?
O8 Ti2 O26 87.0(4) . . ?
O8 Ti2 O15 172.1(4) . . ?
O8 Ti2 O33 90.2(4) . . ?
O26 Ti2 La1 130.3(3) . . ?
O40 Ti2 La1 41.3(3) . . ?
O40 Ti2 O8 86.0(4) . . ?
O40 Ti2 O26 166.8(4) . . ?
O40 Ti2 O15 92.8(5) . . ?
O40 Ti2 O33 89.6(4) . . ?
O15 Ti2 La1 133.3(3) . . ?
O15 Ti2 O26 92.6(5) . . ?
O33 Ti2 La1 88.5(3) . . ?
O33 Ti2 O26 79.2(4) . . ?
O33 Ti2 O15 82.0(5) . . ?
O37 Ti2 La1 103.7(4) . . ?
O37 Ti2 O8 97.8(5) . . ?
O37 Ti2 O26 91.9(5) . . ?
O37 Ti2 O40 100.2(5) . . ?
O37 Ti2 O15 90.1(5) . . ?
O37 Ti2 O33 167.7(5) . . ?
O30 Ti5 La1 83.5(3) . . ?
O30 Ti5 O27 171.7(4) . . ?
O30 Ti5 O17 89.5(5) . . ?
O40 Ti5 La1 41.8(3) . . ?
O40 Ti5 O30 86.3(4) . . ?
O40 Ti5 O27 90.4(4) . . ?
O40 Ti5 O17 85.8(4) . . ?
O11 Ti5 La1 143.5(4) . . ?
O11 Ti5 O30 91.8(5) . . ?
O11 Ti5 O40 174.1(5) . . ?
O11 Ti5 O27 90.8(5) . . ?
O11 Ti5 O29 99.8(4) . . ?
O11 Ti5 O17 88.6(5) . . ?
O27 Ti5 La1 99.0(3) . . ?
O27 Ti5 O17 82.6(5) . . ?
O29 Ti5 La1 45.1(3) . . ?
O29 Ti5 O30 95.2(5) . . ?
O29 Ti5 O40 85.9(4) . . ?
O29 Ti5 O27 92.1(5) . . ?
O29 Ti5 O17 170.2(5) . . ?
O17 Ti5 La1 127.4(3) . . ?
O1 Ti3 La2 41.3(3) . . ?
O1 Ti3 O31 88.3(4) . . ?
O1 Ti3 O5 89.2(4) . . ?
O1 Ti3 O41 86.4(4) . . ?
O1 Ti3 C163 111.9(6) . . ?
O31 Ti3 La2 84.0(4) . . ?
O31 Ti3 O5 172.1(6) . . ?
O31 Ti3 O41 89.0(5) . . ?
O31 Ti3 C163 96.2(7) . . ?
O9 Ti3 La2 43.2(4) . . ?
O9 Ti3 O1 83.8(5) . . ?
O9 Ti3 O31 92.0(5) . . ?
O9 Ti3 O5 95.1(5) . . ?
O9 Ti3 O41 170.0(5) . . ?
O9 Ti3 C163 28.3(6) . . ?
O39 Ti3 La2 143.1(4) . . ?
O39 Ti3 O1 175.3(5) . . ?
O39 Ti3 O31 94.0(5) . . ?
O39 Ti3 O9 100.3(6) . . ?
O39 Ti3 O5 88.0(5) . . ?
O39 Ti3 O41 89.6(5) . . ?
O39 Ti3 C163 72.0(7) . . ?
O5 Ti3 La2 99.0(4) . . ?
O5 Ti3 O41 83.4(5) . . ?
O5 Ti3 C163 91.7(7) . . ?
O41 Ti3 La2 127.2(3) . . ?
O41 Ti3 C163 161.1(6) . . ?
C163 Ti3 La2 71.5(5) . . ?
Ti6 O1 La2 107.7(4) . . ?
Ti6 O1 Ti3 133.0(4) . . ?
Ti3 O1 La2 107.0(4) . . ?
C6 O4 Ti4 134.2(13) . . ?
C60 O6 Ti7 129.6(10) . . ?
Ti4 O8 La1 108.0(4) . . ?
Ti4 O8 Ti2 144.9(6) . . ?
Ti2 O8 La1 102.2(4) . . ?
C10 O10 Ti6 123.7(12) . . ?
C4 O12 Ti1 137.7(11) . . ?
Ti4 O14 Ti7 102.4(4) . . ?
C156 O14 Ti4 126.4(8) . . ?
C156 O14 Ti7 128.2(9) . . ?
Ti1 O16 La2 119.0(4) . . ?
Ti1 O16 Ti7 137.2(6) . . ?
Ti7 O16 La2 99.4(3) . . ?
C1 O18 Ti4 129.1(10) . . ?
Ti6 O20 La2 103.0(4) . . ?
Ti7 O20 La2 106.6(4) . . ?
Ti7 O20 Ti6 146.0(5) . . ?
C4 O22 La1 136.8(10) . . ?
C1 O24 La1 137.7(9) . . ?
C6 O26 Ti2 132.9(12) . . ?
Ti1 O28 La1 94.6(3) . . ?
C12 O28 La1 86.0(10) . . ?
C12 O28 Ti1 146.3(11) . . ?
C58 O30 Ti5 126.1(12) . . ?
Ti7 O32 Ti4 102.9(4) . . ?
C176 O32 Ti4 130.4(8) . . ?
C176 O32 Ti7 125.1(9) . . ?
C56 O34 Ti7 136.0(11) . . ?
C58 O36 La1 132.5(12) . . ?
C56 O38 Ti6 133.8(11) . . ?
Ti2 O40 La1 109.3(4) . . ?
Ti2 O40 Ti5 131.7(6) . . ?
Ti5 O40 La1 105.7(3) . . ?
C26 O42 Ti1 137.1(9) . . ?
C219 O21 Ti6 146.8(11) . . ?
C177 O11 Ti5 146.2(11) . . ?
C152 O23 Ti6 135.1(12) . . ?
C120 O3 La2 133.1(11) . . ?
C60 O25 La2 136.9(11) . . ?
Ti1 O13 La1 116.0(4) . . ?
Ti1 O13 Ti4 138.1(5) . . ?
Ti4 O13 La1 102.0(4) . . ?
C62 O27 Ti5 134.9(12) . . ?
C12 O7 La1 105.6(9) . . ?
Ti5 O29 La1 104.2(4) . . ?
C160 O29 La1 126.9(8) . . ?
C160 O29 Ti5 128.8(9) . . ?
C88 O15 Ti2 131.3(13) . . ?
C120 O31 Ti3 126.7(13) . . ?
C124 O2 La2 123.8(15) . . ?
C62 O33 Ti2 130.5(13) . . ?
C88 O17 Ti5 130.4(13) . . ?
C26 O35 La2 142.9(11) . . ?
Ti3 O9 La2 106.9(6) . . ?
C163 O9 La2 144.1(14) . . ?
C163 O9 Ti3 109.0(13) . . ?
C55 O37 Ti2 143.1(13) . . ?
C124 O19 Ti1 147.5(11) . . ?
O18 C1 C8 118.2(15) . . ?
O24 C1 O18 123.6(15) . . ?
O24 C1 C8 118.1(13) . . ?
O12 C4 C30 115.3(15) . . ?
O22 C4 O12 123.2(15) . . ?
O22 C4 C30 121.4(15) . . ?
C229 O39 Ti3 146.4(13) . . ?
O4 C6 C14 113.9(19) . . ?
O26 C6 O4 126.6(19) . . ?
O26 C6 C14 120(2) . . ?
C28 C8 C1 119.7(15) . . ?
C28 C8 C42 117.6(16) . . ?
C42 C8 C1 122.7(16) . . ?
O10 C10 O5 124.4(14) . . ?
O10 C10 C142 119.1(17) . . ?
O5 C10 C142 115.3(17) . . ?
O28 C12 La1 69.8(8) . . ?
O28 C12 C224 120.6(17) . . ?
O7 C12 La1 52.0(7) . . ?
O7 C12 O28 121.5(14) . . ?
O7 C12 C224 117.7(14) . . ?
C224 C12 La1 169.7(12) . . ?
C16 C14 C6 118.2(15) . . ?
C16 C14 C24 120.0 . . ?
C24 C14 C6 121.8(15) . . ?
C14 C16 H16 120.0 . . ?
C14 C16 C18 120.0 . . ?
C18 C16 H16 120.0 . . ?
C16 C18 C89 127.9(15) . . ?
C20 C18 C16 120.0 . . ?
C20 C18 C89 111.1(16) . . ?
C18 C20 H20 120.0 . . ?
C18 C20 C22 120.0 . . ?
C22 C20 H20 120.0 . . ?
C20 C22 C178 119.3(13) . . ?
C24 C22 C20 120.0 . . ?
C24 C22 C178 120.7(13) . . ?
C14 C24 H24 120.0 . . ?
C22 C24 C14 120.0 . . ?
C22 C24 H24 120.0 . . ?
O42 C26 C76 114.4(14) . . ?
O35 C26 O42 121.3(14) . . ?
O35 C26 C76 124.2(15) . . ?
C8 C28 H28 118.4 . . ?
C8 C28 C118 123.3(16) . . ?
C118 C28 H28 118.4 . . ?
C32 C30 C4 121.2(11) . . ?
C32 C30 C40 120.0 . . ?
C40 C30 C4 118.8(11) . . ?
C30 C32 H32 120.0 . . ?
C30 C32 C34 120.0 . . ?
C34 C32 H32 120.0 . . ?
C32 C34 C196 114.5(11) . . ?
C36 C34 C32 120.0 . . ?
C36 C34 C196 125.2(11) . . ?
C34 C36 H36 120.0 . . ?
C34 C36 C38 120.0 . . ?
C38 C36 H36 120.0 . . ?
C36 C38 C213 116.8(12) . . ?
C40 C38 C36 120.0 . . ?
C40 C38 C213 122.6(12) . . ?
C30 C40 H40 120.0 . . ?
C38 C40 C30 120.0 . . ?
C38 C40 H40 120.0 . . ?
C10 O5 Ti3 137.8(11) . . ?
C8 C42 H42 117.5 . . ?
C8 C42 C104 125.1(17) . . ?
C104 C42 H42 117.5 . . ?
C46 C44 C54 120.0 . . ?
C124 C44 C46 120.5(16) . . ?
C124 C44 C54 119.5(16) . . ?
C44 C46 H46 120.0 . . ?
C44 C46 C48 120.0 . . ?
C48 C46 H46 120.0 . . ?
C46 C48 C139 116.2(14) . . ?
C50 C48 C46 120.0 . . ?
C50 C48 C139 123.5(14) . . ?
C48 C50 H50 120.0 . . ?
C52 C50 C48 120.0 . . ?
C52 C50 H50 120.0 . . ?
C50 C52 C54 120.0 . . ?
C50 C52 C201 124.3(16) . . ?
C54 C52 C201 115.7(16) . . ?
C44 C54 H54 120.0 . . ?
C52 C54 C44 120.0 . . ?
C52 C54 H54 120.0 . . ?
O34 C56 C198 117.2(16) . . ?
O38 C56 O34 123.8(15) . . ?
O38 C56 C198 119.0(15) . . ?
O30 C58 C180 112.0(17) . . ?
O36 C58 O30 130(2) . . ?
O36 C58 C180 118.1(19) . . ?
O6 C60 C92 115.0(14) . . ?
O25 C60 O6 123.6(14) . . ?
O25 C60 C92 121.3(16) . . ?
C152 O41 Ti3 128.5(14) . . ?
O27 C62 C106 112.1(16) . . ?
O33 C62 O27 123(2) . . ?
O33 C62 C106 124.9(19) . . ?
C66 C64 C74 120.0 . . ?
C66 C64 C152 119.9(14) . . ?
C74 C64 C152 119.9(15) . . ?
C64 C66 H66 120.0 . . ?
C68 C66 C64 120.0 . . ?
C68 C66 H66 120.0 . . ?
C66 C68 C70 120.0 . . ?
C66 C68 C41 114.5(13) . . ?
C70 C68 C41 125.5(13) . . ?
C68 C70 H70 120.0 . . ?
C68 C70 C72 120.0 . . ?
C72 C70 H70 120.0 . . ?
C70 C72 C74 120.0 . . ?
C70 C72 C29 120.0(13) . . ?
C74 C72 C29 119.8(13) . . ?
C64 C74 H74 120.0 . . ?
C72 C74 C64 120.0 . . ?
C72 C74 H74 120.0 . . ?
C78 C76 C26 121.7(11) . . ?
C78 C76 C86 120.0 . . ?
C86 C76 C26 118.3(11) . . ?
C76 C78 H78 120.0 . . ?
C80 C78 C76 120.0 . . ?
C80 C78 H78 120.0 . . ?
C78 C80 C82 120.0 . . ?
C78 C80 C133 116.5(11) . . ?
C82 C80 C133 123.5(11) . . ?
C80 C82 H82 120.0 . . ?
C84 C82 C80 120.0 . . ?
C84 C82 H82 120.0 . . ?
C82 C84 C86 120.0 . . ?
C82 C84 C3 120.1(11) . . ?
C86 C84 C3 119.9(11) . . ?
C76 C86 H86 120.0 . . ?
C84 C86 C76 120.0 . . ?
C84 C86 H86 120.0 . . ?
O15 C88 C168 112.7(18) . . ?
O17 C88 O15 127.5(19) . . ?
O17 C88 C168 119.8(19) . . ?
C100 C90 C138 108.4(12) . . ?
C100 C90 C117 110.0(12) . . ?
C100 C90 C15 115.1(12) . . ?
C117 C90 C138 106.9(15) . . ?
C15 C90 C138 105.7(13) . . ?
C15 C90 C117 110.3(15) . . ?
C94 C92 C60 118.1(11) . . ?
C94 C92 C102 120.0 . . ?
C102 C92 C60 121.9(11) . . ?
C92 C94 H94 120.0 . . ?
C92 C94 C96 120.0 . . ?
C96 C94 H94 120.0 . . ?
C94 C96 C122 121.3(9) . . ?
C98 C96 C94 120.0 . . ?
C98 C96 C122 118.7(9) . . ?
C96 C98 H98 120.0 . . ?
C96 C98 C100 120.0 . . ?
C100 C98 H98 120.0 . . ?
C98 C100 C90 120.3(9) . . ?
C102 C100 C90 119.7(9) . . ?
C102 C100 C98 120.0 . . ?
C92 C102 H102 120.0 . . ?
C100 C102 C92 120.0 . . ?
C100 C102 H102 120.0 . . ?
C42 C104 C154 114.4(15) . . ?
C42 C104 C192 128.9(19) . . ?
C154 C104 C192 116.7(18) . . ?
C108 C106 C62 126.1(13) . . ?
C108 C106 C116 120.0 . . ?
C116 C106 C62 113.6(13) . . ?
C106 C108 H108 120.0 . . ?
C110 C108 C106 120.0 . . ?
C110 C108 H108 120.0 . . ?
C108 C110 C112 120.0 . . ?
C108 C110 C167 122.3(13) . . ?
C112 C110 C167 117.4(13) . . ?
C110 C112 H112 120.0 . . ?
C114 C112 C110 120.0 . . ?
C114 C112 H112 120.0 . . ?
C112 C114 C143 114.5(12) . . ?
C116 C114 C112 120.0 . . ?
C116 C114 C143 125.2(12) . . ?
C106 C116 H116 120.0 . . ?
C114 C116 C106 120.0 . . ?
C114 C116 H116 120.0 . . ?
C28 C118 C154 115.2(17) . . ?
C28 C118 C210 122.9(17) . . ?
C154 C118 C210 121.9(18) . . ?
O3 C120 O31 126.8(17) . . ?
O3 C120 C130 117.2(17) . . ?
O31 C120 C130 114.7(19) . . ?
C96 C122 C173 110.2(16) . . ?
C96 C122 C91 114.5(18) . . ?
C96 C122 C205 119.5(17) . . ?
C96 C122 C105 113.0(17) . . ?
C91 C122 C205 104(2) . . ?
C91 C122 C105 104(2) . . ?
C101 C122 C96 107.8(19) . . ?
C101 C122 C173 111(2) . . ?
C203 C122 C96 110(2) . . ?
C203 C122 C173 104(2) . . ?
C203 C122 C101 113(2) . . ?
C205 C122 C105 99(2) . . ?
O2 C124 O19 112(2) . . ?
O2 C124 C44 119(2) . . ?
O19 C124 C44 128(2) . . ?
C128 C126 C136 120.0 . . ?
C128 C126 C31 121.2(12) . . ?
C136 C126 C31 117.6(12) . . ?
C126 C128 H128 120.0 . . ?
C126 C128 C130 120.0 . . ?
C130 C128 H128 120.0 . . ?
C128 C130 C120 119.0(15) . . ?
C132 C130 C120 121.0(15) . . ?
C132 C130 C128 120.0 . . ?
C130 C132 H132 120.0 . . ?
C134 C132 C130 120.0 . . ?
C134 C132 H132 120.0 . . ?
C132 C134 C136 120.0 . . ?
C132 C134 C223 115.5(16) . . ?
C136 C134 C223 124.1(16) . . ?
C126 C136 H136 120.0 . . ?
C134 C136 C126 120.0 . . ?
C134 C136 H136 120.0 . . ?
C90 C138 H13A 109.5 . . ?
C90 C138 H13B 109.5 . . ?
C90 C138 H13C 109.5 . . ?
H13A C138 H13B 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
C142 C140 H140 120.0 . . ?
C142 C140 C150 120.0 . . ?
C150 C140 H140 120.0 . . ?
C140 C142 C10 119.2(12) . . ?
C140 C142 C144 120.0 . . ?
C144 C142 C10 120.8(12) . . ?
C142 C144 H144 120.0 . . ?
C142 C144 C146 120.0 . . ?
C146 C144 H144 120.0 . . ?
C144 C146 C17 119.2(10) . . ?
C148 C146 C144 120.0 . . ?
C148 C146 C17 120.8(10) . . ?
C146 C148 H148 120.0 . . ?
C146 C148 C150 120.0 . . ?
C150 C148 H148 120.0 . . ?
C140 C150 C127 122.2(10) . . ?
C148 C150 C140 120.0 . . ?
C148 C150 C127 117.8(10) . . ?
O23 C152 C64 119.7(19) . . ?
O41 C152 O23 123.5(18) . . ?
O41 C152 C64 116.6(19) . . ?
C104 C154 C118 124.2(17) . . ?
C104 C154 H154 117.9 . . ?
C118 C154 H154 117.9 . . ?
O14 C156 H15A 111.1 . . ?
O14 C156 H15B 111.1 . . ?
H15A C156 H15B 109.1 . . ?
C125 C156 O14 103.2(14) . . ?
C125 C156 H15A 111.1 . . ?
C125 C156 H15B 111.1 . . ?
C194 C158 C65 109.2(14) . . ?
C202 C158 C194 109.1(12) . . ?
C202 C158 C61 114.2(14) . . ?
C202 C158 C65 114.7(14) . . ?
C61 C158 C194 104.4(14) . . ?
C61 C158 C65 104.6(16) . . ?
O29 C160 H16A 109.7 . . ?
O29 C160 H16B 109.7 . . ?
O29 C160 C57 109.9(14) . . ?
H16A C160 H16B 108.2 . . ?
C57 C160 H16A 109.7 . . ?
C57 C160 H16B 109.7 . . ?
C164 C162 H162 120.0 . . ?
C164 C162 C172 120.0 . . ?
C172 C162 H162 120.0 . . ?
C162 C164 C166 120.0 . . ?
C162 C164 C121 118.9(13) . . ?
C166 C164 C121 121.1(13) . . ?
C164 C166 H166 120.0 . . ?
C168 C166 C164 120.0 . . ?
C168 C166 H166 120.0 . . ?
C166 C168 C88 123.7(14) . . ?
C170 C168 C88 116.3(14) . . ?
C170 C168 C166 120.0 . . ?
C168 C170 H170 120.0 . . ?
C168 C170 C172 120.0 . . ?
C172 C170 H170 120.0 . . ?
C162 C172 C111 119.8(14) . . ?
C170 C172 C162 120.0 . . ?
C170 C172 C111 119.6(14) . . ?
H17A C174 H17B 109.5 . . ?
H17A C174 H17C 109.5 . . ?
H17B C174 H17C 109.5 . . ?
C177 C174 H17A 109.5 . . ?
C177 C174 H17B 109.5 . . ?
C177 C174 H17C 109.5 . . ?
O32 C176 H17D 110.2 . . ?
O32 C176 H17E 110.2 . . ?
H17D C176 H17E 108.5 . . ?
C67 C176 O32 107.5(15) . . ?
C67 C176 H17D 110.2 . . ?
C67 C176 H17E 110.2 . . ?
C22 C178 C2 110.0(14) . . ?
C22 C178 C73 118.3(15) . . ?
C22 C178 C183 111.9(15) . . ?
C2 C178 C73 105.5(15) . . ?
C183 C178 C2 101.6(15) . . ?
C183 C178 C73 108.1(16) . . ?
C182 C180 C58 118.9(14) . . ?
C182 C180 C190 120.0 . . ?
C190 C180 C58 121.1(14) . . ?
C180 C182 H182 120.0 . . ?
C184 C182 C180 120.0 . . ?
C184 C182 H182 120.0 . . ?
C182 C184 C186 120.0 . . ?
C182 C184 C141 117.7(15) . . ?
C186 C184 C141 120.9(15) . . ?
C184 C186 H186 120.0 . . ?
C188 C186 C184 120.0 . . ?
C188 C186 H186 120.0 . . ?
C186 C188 C190 120.0 . . ?
C186 C188 C212 115.5(13) . . ?
C190 C188 C212 124.3(13) . . ?
C180 C190 H190 120.0 . . ?
C188 C190 C180 120.0 . . ?
C188 C190 H190 120.0 . . ?
C104 C192 C165 109.8(15) . . ?
C104 C192 C93 107.3(16) . . ?
C104 C192 C191 112.3(16) . . ?
C93 C192 C165 109.5(9) . . ?
C93 C192 C191 109.9(9) . . ?
C191 C192 C165 108.0(8) . . ?
C158 C194 H19A 109.5 . . ?
C158 C194 H19B 109.5 . . ?
C158 C194 H19C 109.5 . . ?
H19A C194 H19B 109.5 . . ?
H19A C194 H19C 109.5 . . ?
H19B C194 H19C 109.5 . . ?
C34 C196 C9 115.6(13) . . ?
C34 C196 C159 101.7(14) . . ?
C34 C196 C11 113.7(13) . . ?
C159 C196 C9 109.1(8) . . ?
C159 C196 C11 108.9(8) . . ?
C11 C196 C9 107.5(8) . . ?
C200 C198 C56 118.5(11) . . ?
C200 C198 C208 120.0 . . ?
C208 C198 C56 121.5(11) . . ?
C198 C200 H200 120.0 . . ?
C198 C200 C202 120.0 . . ?
C202 C200 H200 120.0 . . ?
C200 C202 C158 123.2(11) . . ?
C200 C202 C204 120.0 . . ?
C204 C202 C158 116.7(11) . . ?
C202 C204 H204 120.0 . . ?
C206 C204 C202 120.0 . . ?
C206 C204 H204 120.0 . . ?
C204 C206 C129 117.9(11) . . ?
C208 C206 C204 120.0 . . ?
C208 C206 C129 121.7(11) . . ?
C198 C208 H208 120.0 . . ?
C206 C208 C198 120.0 . . ?
C206 C208 H208 120.0 . . ?
C118 C210 C63 113.0(16) . . ?
C118 C210 C39 116.5(17) . . ?
C118 C210 C109 111.0(17) . . ?
C39 C210 C63 100.8(16) . . ?
C39 C210 C109 113.4(19) . . ?
C109 C210 C63 100.7(17) . . ?
C188 C212 C75 109.8(13) . . ?
C188 C212 C157 106.6(12) . . ?
C188 C212 C207 115.4(14) . . ?
C75 C212 C207 107.3(8) . . ?
C157 C212 C75 109.0(8) . . ?
C157 C212 C207 108.6(8) . . ?
C216 C214 H214 120.0 . . ?
C216 C214 C224 120.0 . . ?
C224 C214 H214 120.0 . . ?
C214 C216 C119 118.5(9) . . ?
C218 C216 C214 120.0 . . ?
C218 C216 C119 121.4(9) . . ?
C216 C218 H218 120.0 . . ?
C216 C218 C220 120.0 . . ?
C220 C218 H218 120.0 . . ?
C218 C220 C123 120.1(10) . . ?
C222 C220 C218 120.0 . . ?
C222 C220 C123 119.9(10) . . ?
C220 C222 H222 120.0 . . ?
C220 C222 C224 120.0 . . ?
C224 C222 H222 120.0 . . ?
C214 C224 C12 121.0(10) . . ?
C222 C224 C12 119.0(10) . . ?
C222 C224 C214 120.0 . . ?
H22A C226 H22B 109.5 . . ?
H22A C226 H22C 109.5 . . ?
H22B C226 H22C 109.5 . . ?
C229 C226 H22A 109.5 . . ?
C229 C226 H22B 109.5 . . ?
C229 C226 H22C 109.5 . . ?
H22D C228 H22E 109.5 . . ?
H22D C228 H22F 109.5 . . ?
H22E C228 H22F 109.5 . . ?
C213 C228 H22D 109.5 . . ?
C213 C228 H22E 109.5 . . ?
C213 C228 H22F 109.5 . . ?
C160 C57 H57A 109.5 . . ?
C160 C57 H57B 109.5 . . ?
C160 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C31 C115 H11A 109.5 . . ?
C31 C115 H11B 109.5 . . ?
C31 C115 H11C 109.5 . . ?
C72 C29 C135 112.7(15) . . ?
C72 C29 C45 107.9(15) . . ?
C72 C29 C187 108.2(14) . . ?
C135 C29 C45 108.7(8) . . ?
C135 C29 C187 110.5(8) . . ?
C187 C29 C45 108.8(9) . . ?
C90 C117 H11D 109.5 . . ?
C90 C117 H11E 109.5 . . ?
C90 C117 H11F 109.5 . . ?
H11D C117 H11E 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C163 C59 H59A 109.5 . . ?
C163 C59 H59B 109.5 . . ?
C163 C59 H59C 109.5 . . ?
C216 C119 C69 114.7(15) . . ?
C216 C119 C149 106.1(13) . . ?
C216 C119 C51 113.3(13) . . ?
C149 C119 C69 107.2(8) . . ?
C149 C119 C51 108.4(8) . . ?
C51 C119 C69 106.9(8) . . ?
C90 C15 H15C 109.5 . . ?
C90 C15 H15D 109.5 . . ?
C90 C15 H15E 109.5 . . ?
H15C C15 H15D 109.5 . . ?
H15C C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C164 C121 C77 115.5(16) . . ?
C164 C121 C171 107.5(15) . . ?
C164 C121 C107 112.2(15) . . ?
C77 C121 C171 108.4(18) . . ?
C77 C121 C107 106.1(17) . . ?
C107 C121 C171 106.8(19) . . ?
C158 C61 H61A 109.5 . . ?
C158 C61 H61B 109.5 . . ?
C158 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C220 C123 C99 110.1(14) . . ?
C220 C123 C211 113.5(13) . . ?
C220 C123 C215 117.4(14) . . ?
C211 C123 C99 91.1(16) . . ?
C211 C123 C215 111.1(9) . . ?
C215 C123 C99 110.6(8) . . ?
C126 C31 C115 115.2(15) . . ?
C126 C31 C49 102.1(15) . . ?
C126 C31 C199 114.9(17) . . ?
C115 C31 C49 108.5(9) . . ?
C115 C31 C199 107.8(8) . . ?
C49 C31 C199 108.1(9) . . ?
C156 C125 H12A 109.5 . . ?
C156 C125 H12B 109.5 . . ?
C156 C125 H12C 109.5 . . ?
H12A C125 H12B 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C210 C63 H63A 109.5 . . ?
C210 C63 H63B 109.5 . . ?
C210 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C150 C127 C137 114.0(14) . . ?
C150 C127 C21 107.7(15) . . ?
C150 C127 C53 115.1(14) . . ?
C137 C127 C21 104.8(17) . . ?
C137 C127 C53 109.1(17) . . ?
C53 C127 C21 105.2(17) . . ?
C178 C2 H2A 109.5 . . ?
C178 C2 H2B 109.5 . . ?
C178 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C206 C129 C153 100.7(14) . . ?
C206 C129 C87 116.3(15) . . ?
C206 C129 C227 112.3(14) . . ?
C153 C129 C87 109.2(8) . . ?
C153 C129 C227 109.4(8) . . ?
C87 C129 C227 108.5(8) . . ?
C158 C65 H65A 109.5 . . ?
C158 C65 H65B 109.5 . . ?
C158 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C89 C131 H13D 109.5 . . ?
C89 C131 H13E 109.5 . . ?
C89 C131 H13F 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C143 C33 H33A 109.5 . . ?
C143 C33 H33B 109.5 . . ?
C143 C33 H33C 109.5 . . ?
C80 C133 C161 109.8(13) . . ?
C80 C133 C181 120.8(14) . . ?
C80 C133 C195 113.2(16) . . ?
C161 C133 C181 105.0(16) . . ?
C195 C133 C161 101.2(18) . . ?
C195 C133 C181 104.9(17) . . ?
C176 C67 H67A 109.5 . . ?
C176 C67 H67B 109.5 . . ?
C176 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C29 C135 H13G 109.5 . . ?
C29 C135 H13H 109.5 . . ?
C29 C135 H13I 109.5 . . ?
H13G C135 H13H 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C146 C17 C151 108.1(13) . . ?
C146 C17 C23 113.7(13) . . ?
C146 C17 C25 108.0(13) . . ?
C23 C17 C151 108.3(8) . . ?
C25 C17 C151 108.8(8) . . ?
C25 C17 C23 109.9(8) . . ?
C127 C137 H13J 109.5 . . ?
C127 C137 H13K 109.5 . . ?
C127 C137 H13L 109.5 . . ?
H13J C137 H13K 109.5 . . ?
H13J C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
C119 C69 H69A 109.5 . . ?
C119 C69 H69B 109.5 . . ?
C119 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C48 C139 C197 115.5(18) . . ?
C48 C139 C7 111.6(17) . . ?
C48 C139 C113 106.3(17) . . ?
C197 C139 C7 107.3(9) . . ?
C113 C139 C197 108.5(9) . . ?
C113 C139 C7 107.4(9) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C89 C35 H35A 109.5 . . ?
C89 C35 H35B 109.5 . . ?
C89 C35 H35C 109.5 . . ?
C184 C141 C147 97.6(17) . . ?
C184 C141 C5 112.7(19) . . ?
C184 C141 C179 113.1(19) . . ?
C147 C141 C5 128(2) . . ?
C179 C141 C147 106(2) . . ?
C179 C141 C5 99.8(19) . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C55 C71 H71A 109.5 . . ?
C55 C71 H71B 109.5 . . ?
C55 C71 H71C 109.5 . . ?
C114 C143 C33 114.5(16) . . ?
C114 C143 C145 113.3(16) . . ?
C114 C143 C83 113.6(14) . . ?
C33 C143 C145 105.2(16) . . ?
C33 C143 C83 105.5(16) . . ?
C145 C143 C83 103.8(18) . . ?
C196 C9 H9A 109.5 . . ?
C196 C9 H9B 109.5 . . ?
C196 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C143 C145 H14A 109.5 . . ?
C143 C145 H14B 109.5 . . ?
C143 C145 H14C 109.5 . . ?
H14A C145 H14B 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
C178 C73 H73A 109.5 . . ?
C178 C73 H73B 109.5 . . ?
C178 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C141 C147 H14D 109.5 . . ?
C141 C147 H14E 109.5 . . ?
C141 C147 H14F 109.5 . . ?
H14D C147 H14E 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C213 C37 H37A 109.5 . . ?
C213 C37 H37B 109.5 . . ?
C213 C37 H37C 109.5 . . ?
C119 C149 H14G 109.5 . . ?
C119 C149 H14H 109.5 . . ?
C119 C149 H14I 109.5 . . ?
H14G C149 H14H 109.5 . . ?
H14G C149 H14I 109.5 . . ?
H14H C149 H14I 109.5 . . ?
C212 C75 H75A 109.5 . . ?
C212 C75 H75B 109.5 . . ?
C212 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C17 C151 H15F 109.5 . . ?
C17 C151 H15G 109.5 . . ?
C17 C151 H15H 109.5 . . ?
H15F C151 H15G 109.5 . . ?
H15F C151 H15H 109.5 . . ?
H15G C151 H15H 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C219 C19 H19D 109.5 . . ?
C219 C19 H19E 109.5 . . ?
C219 C19 H19F 109.5 . . ?
C129 C153 H15I 109.5 . . ?
C129 C153 H15J 109.5 . . ?
C129 C153 H15K 109.5 . . ?
H15I C153 H15J 109.5 . . ?
H15I C153 H15K 109.5 . . ?
H15J C153 H15K 109.5 . . ?
C121 C77 H77A 109.5 . . ?
C121 C77 H77B 109.5 . . ?
C121 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
H15L C155 H15M 109.5 . . ?
H15L C155 H15N 109.5 . . ?
H15M C155 H15N 109.5 . . ?
C223 C155 H15L 109.5 . . ?
C223 C155 H15M 109.5 . . ?
C223 C155 H15N 109.5 . . ?
C210 C39 H39A 109.5 . . ?
C210 C39 H39B 109.5 . . ?
C210 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C212 C157 H15O 109.5 . . ?
C212 C157 H15P 109.5 . . ?
C212 C157 H15Q 109.5 . . ?
H15O C157 H15P 109.5 . . ?
H15O C157 H15Q 109.5 . . ?
H15P C157 H15Q 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C41 C79 H79A 109.5 . . ?
C41 C79 H79B 109.5 . . ?
C41 C79 H79C 109.5 . . ?
C196 C159 H15R 109.5 . . ?
C196 C159 H15S 109.5 . . ?
C196 C159 H15T 109.5 . . ?
H15R C159 H15S 109.5 . . ?
H15R C159 H15T 109.5 . . ?
H15S C159 H15T 109.5 . . ?
C141 C5 H5A 109.5 . . ?
C141 C5 H5B 109.5 . . ?
C141 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C133 C161 H16C 109.5 . . ?
C133 C161 H16D 109.5 . . ?
C133 C161 H16E 109.5 . . ?
H16C C161 H16D 109.5 . . ?
H16C C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C167 C81 H81A 109.5 . . ?
C167 C81 H81B 109.5 . . ?
C167 C81 H81C 109.5 . . ?
Ti3 C163 H16F 75.4 . . ?
Ti3 C163 H16G 95.9 . . ?
O9 C163 Ti3 42.7(9) . . ?
O9 C163 C59 113(2) . . ?
O9 C163 H16F 109.1 . . ?
O9 C163 H16G 109.1 . . ?
C59 C163 Ti3 151.1(18) . . ?
C59 C163 H16F 109.1 . . ?
C59 C163 H16G 109.1 . . ?
H16F C163 H16G 107.8 . . ?
C68 C41 C79 112.6(18) . . ?
C68 C41 C209 112.1(17) . . ?
C68 C41 C217 120.4(17) . . ?
C79 C41 C217 103.4(18) . . ?
C209 C41 C79 99(2) . . ?
C209 C41 C217 107.0(19) . . ?
C192 C165 H16H 109.5 . . ?
C192 C165 H16I 109.5 . . ?
C192 C165 H16J 109.5 . . ?
H16H C165 H16I 109.5 . . ?
H16H C165 H16J 109.5 . . ?
H16I C165 H16J 109.5 . . ?
C143 C83 H83A 109.5 . . ?
C143 C83 H83B 109.5 . . ?
C143 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C110 C167 C81 103.1(16) . . ?
C110 C167 C169 110.5(16) . . ?
C110 C167 C95 120.8(16) . . ?
C81 C167 C169 107.5(8) . . ?
C81 C167 C95 107.1(8) . . ?
C169 C167 C95 107.1(8) . . ?
C127 C21 H21A 109.5 . . ?
C127 C21 H21B 109.5 . . ?
C127 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C167 C169 H16K 109.5 . . ?
C167 C169 H16L 109.5 . . ?
C167 C169 H16M 109.5 . . ?
H16K C169 H16L 109.5 . . ?
H16K C169 H16M 109.5 . . ?
H16L C169 H16M 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C3 C85 H85A 109.5 . . ?
C3 C85 H85B 109.5 . . ?
C3 C85 H85C 109.5 . . ?
C121 C171 H17F 109.5 . . ?
C121 C171 H17G 109.5 . . ?
C121 C171 H17H 109.5 . . ?
H17F C171 H17G 109.5 . . ?
H17F C171 H17H 109.5 . . ?
H17G C171 H17H 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C223 C43 H43A 109.5 . . ?
C223 C43 H43B 109.5 . . ?
C223 C43 H43C 109.5 . . ?
C122 C173 H17I 109.5 . . ?
C122 C173 H17J 109.5 . . ?
C122 C173 H17K 109.5 . . ?
H17I C173 H17J 109.5 . . ?
H17I C173 H17K 109.5 . . ?
H17J C173 H17K 109.5 . . ?
C129 C87 H87A 109.5 . . ?
C129 C87 H87B 109.5 . . ?
C129 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
H17L C175 H17M 109.5 . . ?
H17L C175 H17N 109.5 . . ?
H17M C175 H17N 109.5 . . ?
C111 C175 H17L 109.5 . . ?
C111 C175 H17M 109.5 . . ?
C111 C175 H17N 109.5 . . ?
C196 C11 H11G 109.5 . . ?
C196 C11 H11H 109.5 . . ?
C196 C11 H11I 109.5 . . ?
H11G C11 H11H 109.5 . . ?
H11G C11 H11I 109.5 . . ?
H11H C11 H11I 109.5 . . ?
O11 C177 H17O 112.5 . . ?
O11 C177 H17P 112.5 . . ?
C174 C177 O11 96.4(17) . . ?
C174 C177 H17O 112.5 . . ?
C174 C177 H17P 112.5 . . ?
H17O C177 H17P 110.0 . . ?
C18 C89 C131 112.5(18) . . ?
C18 C89 C35 125(2) . . ?
C18 C89 C189 96.4(17) . . ?
C131 C89 C35 111(2) . . ?
C131 C89 C189 104(2) . . ?
C189 C89 C35 105(2) . . ?
C141 C179 H17Q 109.5 . . ?
C141 C179 H17R 109.5 . . ?
C141 C179 H17S 109.5 . . ?
H17Q C179 H17R 109.5 . . ?
H17Q C179 H17S 109.5 . . ?
H17R C179 H17S 109.5 . . ?
C29 C45 H45A 109.5 . . ?
C29 C45 H45B 109.5 . . ?
C29 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C133 C181 H18A 109.5 . . ?
C133 C181 H18B 109.5 . . ?
C133 C181 H18C 109.5 . . ?
H18A C181 H18B 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C122 C91 H91A 109.5 . . ?
C122 C91 H91B 109.5 . . ?
C122 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C178 C183 H18D 109.5 . . ?
C178 C183 H18E 109.5 . . ?
C178 C183 H18F 109.5 . . ?
H18D C183 H18E 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H18G C185 H18H 109.5 . . ?
H18G C185 H18I 109.5 . . ?
H18H C185 H18I 109.5 . . ?
C201 C185 H18G 109.5 . . ?
C201 C185 H18H 109.5 . . ?
C201 C185 H18I 109.5 . . ?
C192 C93 H93A 109.5 . . ?
C192 C93 H93B 109.5 . . ?
C192 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C29 C187 H18J 109.5 . . ?
C29 C187 H18K 109.5 . . ?
C29 C187 H18L 109.5 . . ?
H18J C187 H18K 109.5 . . ?
H18J C187 H18L 109.5 . . ?
H18K C187 H18L 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C201 C47 H47A 109.5 . . ?
C201 C47 H47B 109.5 . . ?
C201 C47 H47C 109.5 . . ?
C89 C189 H18M 109.5 . . ?
C89 C189 H18N 109.5 . . ?
C89 C189 H18O 109.5 . . ?
H18M C189 H18N 109.5 . . ?
H18M C189 H18O 109.5 . . ?
H18N C189 H18O 109.5 . . ?
C167 C95 H95A 109.5 . . ?
C167 C95 H95B 109.5 . . ?
C167 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C192 C191 H19G 109.5 . . ?
C192 C191 H19H 109.5 . . ?
C192 C191 H19I 109.5 . . ?
H19G C191 H19H 109.5 . . ?
H19G C191 H19I 109.5 . . ?
H19H C191 H19I 109.5 . . ?
C84 C3 C85 110.1(17) . . ?
C84 C3 C97 110.8(15) . . ?
C84 C3 C27 113.7(14) . . ?
C85 C3 C97 110(2) . . ?
C27 C3 C85 100.3(19) . . ?
C27 C3 C97 111.3(18) . . ?
H19J C193 H19K 109.5 . . ?
H19J C193 H19L 109.5 . . ?
H19K C193 H19L 109.5 . . ?
C111 C193 H19J 109.5 . . ?
C111 C193 H19K 109.5 . . ?
C111 C193 H19L 109.5 . . ?
C3 C97 H97A 109.5 . . ?
C3 C97 H97B 109.5 . . ?
C3 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C133 C195 H19M 109.5 . . ?
C133 C195 H19N 109.5 . . ?
C133 C195 H19O 109.5 . . ?
H19M C195 H19N 109.5 . . ?
H19M C195 H19O 109.5 . . ?
H19N C195 H19O 109.5 . . ?
C31 C49 H49A 109.5 . . ?
C31 C49 H49B 109.5 . . ?
C31 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C139 C197 H19P 109.5 . . ?
C139 C197 H19Q 109.5 . . ?
C139 C197 H19R 109.5 . . ?
H19P C197 H19Q 109.5 . . ?
H19P C197 H19R 109.5 . . ?
H19Q C197 H19R 109.5 . . ?
C123 C99 H99A 109.5 . . ?
C123 C99 H99B 109.5 . . ?
C123 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C31 C199 H19S 109.5 . . ?
C31 C199 H19T 109.5 . . ?
C31 C199 H19U 109.5 . . ?
H19S C199 H19T 109.5 . . ?
H19S C199 H19U 109.5 . . ?
H19T C199 H19U 109.5 . . ?
C17 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
C17 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C52 C201 C185 109.1(17) . . ?
C52 C201 C47 121.5(18) . . ?
C52 C201 C13 95.9(14) . . ?
C185 C201 C47 110.4(8) . . ?
C185 C201 C13 109.1(9) . . ?
C47 C201 C13 109.7(9) . . ?
C122 C101 H10A 109.5 . . ?
C122 C101 H10B 109.5 . . ?
C122 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C122 C203 H20A 109.5 . . ?
C122 C203 H20B 109.5 . . ?
C122 C203 H20C 109.5 . . ?
H20A C203 H20B 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 109.5 . . ?
C119 C51 H51A 109.5 . . ?
C119 C51 H51B 109.5 . . ?
C119 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C122 C205 H20D 109.5 . . ?
C122 C205 H20E 109.5 . . ?
C122 C205 H20F 109.5 . . ?
H20D C205 H20E 109.5 . . ?
H20D C205 H20F 109.5 . . ?
H20E C205 H20F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C223 C103 H10D 109.5 . . ?
C223 C103 H10E 109.5 . . ?
C223 C103 H10F 109.5 . . ?
C212 C207 H20G 109.5 . . ?
C212 C207 H20H 109.5 . . ?
C212 C207 H20I 109.5 . . ?
H20G C207 H20H 109.5 . . ?
H20G C207 H20I 109.5 . . ?
H20H C207 H20I 109.5 . . ?
C201 C13 H13M 109.5 . . ?
C201 C13 H13N 109.5 . . ?
C201 C13 H13O 109.5 . . ?
H13M C13 H13N 109.5 . . ?
H13M C13 H13O 109.5 . . ?
H13N C13 H13O 109.5 . . ?
C41 C209 H20J 109.5 . . ?
C41 C209 H20K 109.5 . . ?
C41 C209 H20L 109.5 . . ?
H20J C209 H20K 109.5 . . ?
H20J C209 H20L 109.5 . . ?
H20K C209 H20L 109.5 . . ?
C122 C105 H10G 109.5 . . ?
C122 C105 H10H 109.5 . . ?
C122 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C123 C211 H21D 109.5 . . ?
C123 C211 H21E 109.5 . . ?
C123 C211 H21F 109.5 . . ?
H21D C211 H21E 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C127 C53 H53A 109.5 . . ?
C127 C53 H53B 109.5 . . ?
C127 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C38 C213 C228 117.2(17) . . ?
C38 C213 C37 111.1(17) . . ?
C38 C213 C225 113.7(18) . . ?
C228 C213 C37 108.0(19) . . ?
C228 C213 C225 98.2(19) . . ?
C37 C213 C225 108(2) . . ?
C121 C107 H10J 109.5 . . ?
C121 C107 H10K 109.5 . . ?
C121 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C123 C215 H21G 109.5 . . ?
C123 C215 H21H 109.5 . . ?
C123 C215 H21I 109.5 . . ?
H21G C215 H21H 109.5 . . ?
H21G C215 H21I 109.5 . . ?
H21H C215 H21I 109.5 . . ?
C3 C27 H27A 109.5 . . ?
C3 C27 H27B 109.5 . . ?
C3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C41 C217 H21J 109.5 . . ?
C41 C217 H21K 109.5 . . ?
C41 C217 H21L 109.5 . . ?
H21J C217 H21K 109.5 . . ?
H21J C217 H21L 109.5 . . ?
H21K C217 H21L 109.5 . . ?
C210 C109 H10M 109.5 . . ?
C210 C109 H10N 109.5 . . ?
C210 C109 H10O 109.5 . . ?
H10M C109 H10N 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
O21 C219 C19 118.0(16) . . ?
O21 C219 H21M 107.8 . . ?
O21 C219 H21N 107.8 . . ?
C19 C219 H21M 107.8 . . ?
C19 C219 H21N 107.8 . . ?
H21M C219 H21N 107.1 . . ?
O37 C55 C71 133(2) . . ?
O37 C55 H55A 104.0 . . ?
O37 C55 H55B 104.0 . . ?
C71 C55 H55A 104.0 . . ?
C71 C55 H55B 104.0 . . ?
H55A C55 H55B 105.4 . . ?
H22G C221 H22H 109.5 . . ?
H22G C221 H22I 109.5 . . ?
H22H C221 H22I 109.5 . . ?
C111 C221 H22G 109.5 . . ?
C111 C221 H22H 109.5 . . ?
C111 C221 H22I 109.5 . . ?
C172 C111 C175 111.2(16) . . ?
C172 C111 C193 109.1(16) . . ?
C172 C111 C221 109.9(16) . . ?
C175 C111 C193 108.7(8) . . ?
C175 C111 C221 109.3(9) . . ?
C221 C111 C193 108.4(9) . . ?
C134 C223 C155 115(2) . . ?
C134 C223 C43 114(2) . . ?
C134 C223 C103 110.3(18) . . ?
C155 C223 C43 111(2) . . ?
C103 C223 C155 105(2) . . ?
C103 C223 C43 100(2) . . ?
C139 C7 H7A 109.5 . . ?
C139 C7 H7B 109.5 . . ?
C139 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C213 C225 H22J 109.5 . . ?
C213 C225 H22K 109.5 . . ?
C213 C225 H22L 109.5 . . ?
H22J C225 H22K 109.5 . . ?
H22J C225 H22L 109.5 . . ?
H22K C225 H22L 109.5 . . ?
C139 C113 H11J 109.5 . . ?
C139 C113 H11K 109.5 . . ?
C139 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C129 C227 H22M 109.5 . . ?
C129 C227 H22N 109.5 . . ?
C129 C227 H22O 109.5 . . ?
H22M C227 H22N 109.5 . . ?
H22M C227 H22O 109.5 . . ?
H22N C227 H22O 109.5 . . ?
O39 C229 C226 105.8(9) . . ?
O39 C229 H22P 110.6 . . ?
O39 C229 H22Q 110.6 . . ?
C226 C229 H22P 110.6 . . ?
C226 C229 H22Q 110.6 . . ?
H22P C229 H22Q 108.7 . . ?

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
La1 Ti1 O16 La2 -173.01(17) . . . . ?
La1 Ti1 O16 Ti7 -22.0(9) . . . . ?
La1 Ti1 O13 Ti4 152.8(9) . . . . ?
La1 Ti4 O8 Ti2 -148.4(11) . . . . ?
La1 Ti2 O40 Ti5 -134.2(9) . . . . ?
La1 Ti2 O37 C55 -85(3) . . . . ?
La1 Ti5 O11 C177 142.4(18) . . . . ?
La1 Ti5 O29 C160 -177.0(14) . . . . ?
La1 O22 C4 O12 12(2) . . . . ?
La1 O22 C4 C30 -173.1(7) . . . . ?
La1 O24 C1 O18 2(3) . . . . ?
La1 O24 C1 C8 -179.0(10) . . . . ?
La1 O28 C12 O7 -6.3(18) . . . . ?
La1 O28 C12 C224 179.7(15) . . . . ?
La1 O36 C58 O30 26(2) . . . . ?
La1 O36 C58 C180 -153.0(10) . . . . ?
La1 O7 C12 O28 7(2) . . . . ?
La1 O7 C12 C224 -178.3(12) . . . . ?
La1 O29 C160 C57 89.7(14) . . . . ?
La1 C12 C224 C214 164(6) . . . . ?
La1 C12 C224 C222 -13(7) . . . . ?
La2 Ti6 O1 Ti3 -135.9(10) . . . . ?
La2 Ti6 O21 C219 -64(2) . . . . ?
La2 Ti7 O20 Ti6 -149.3(11) . . . . ?
La2 Ti3 O9 C163 178.4(17) . . . . ?
La2 Ti3 O39 C229 -106.7(17) . . . . ?
La2 O3 C120 O31 8(4) . . . . ?
La2 O3 C120 C130 -159.1(11) . . . . ?
La2 O25 C60 O6 6(3) . . . . ?
La2 O25 C60 C92 -171.2(8) . . . . ?
La2 O2 C124 O19 -3(2) . . . . ?
La2 O2 C124 C44 175.9(10) . . . . ?
La2 O35 C26 O42 10(3) . . . . ?
La2 O35 C26 C76 -169.7(10) . . . . ?
La2 O9 C163 Ti3 177(3) . . . . ?
La2 O9 C163 C59 -21(4) . . . . ?
Ti1 O12 C4 O22 4(2) . . . . ?
Ti1 O12 C4 C30 -170.9(8) . . . . ?
Ti1 O28 C12 La1 -92.3(18) . . . . ?
Ti1 O28 C12 O7 -99(2) . . . . ?
Ti1 O28 C12 C224 87(2) . . . . ?
Ti1 O42 C26 O35 5(3) . . . . ?
Ti1 O42 C26 C76 -175.0(9) . . . . ?
Ti1 O19 C124 O2 -76(3) . . . . ?
Ti1 O19 C124 C44 105(2) . . . . ?
Ti4 Ti7 O20 La2 -97.1(5) . . . . ?
Ti4 Ti7 O20 Ti6 113.6(8) . . . . ?
Ti4 O4 C6 O26 4(3) . . . . ?
Ti4 O4 C6 C14 -175.9(8) . . . . ?
Ti4 O14 C156 C125 -106.3(13) . . . . ?
Ti4 O18 C1 O24 -8(2) . . . . ?
Ti4 O18 C1 C8 173.6(10) . . . . ?
Ti4 O32 C176 C67 86.3(14) . . . . ?
Ti6 O10 C10 O5 -40(3) . . . . ?
Ti6 O10 C10 C142 126.7(13) . . . . ?
Ti6 O38 C56 O34 -26(2) . . . . ?
Ti6 O38 C56 C198 153.3(10) . . . . ?
Ti6 O21 C219 C19 -1(3) . . . . ?
Ti6 O23 C152 O41 -6(3) . . . . ?
Ti6 O23 C152 C64 168.0(10) . . . . ?
Ti7 Ti4 O8 La1 -95.2(4) . . . . ?
Ti7 Ti4 O8 Ti2 116.4(8) . . . . ?
Ti7 O6 C60 O25 -12(2) . . . . ?
Ti7 O6 C60 C92 165.4(8) . . . . ?
Ti7 O14 C156 C125 96.5(14) . . . . ?
Ti7 O32 C176 C67 -110.6(13) . . . . ?
Ti7 O34 C56 O38 6(3) . . . . ?
Ti7 O34 C56 C198 -174.1(8) . . . . ?
Ti2 O26 C6 O4 -21(3) . . . . ?
Ti2 O26 C6 C14 159.0(9) . . . . ?
Ti2 O15 C88 O17 -11(3) . . . . ?
Ti2 O15 C88 C168 168.0(9) . . . . ?
Ti2 O33 C62 O27 -35(2) . . . . ?
Ti2 O33 C62 C106 147.5(13) . . . . ?
Ti2 O37 C55 C71 22(5) . . . . ?
Ti5 O30 C58 O36 -5(2) . . . . ?
Ti5 O30 C58 C180 174.0(7) . . . . ?
Ti5 O11 C177 C174 107(2) . . . . ?
Ti5 O27 C62 O33 5(3) . . . . ?
Ti5 O27 C62 C106 -176.6(9) . . . . ?
Ti5 O29 C160 C57 -93.9(16) . . . . ?
Ti5 O17 C88 O15 -21(3) . . . . ?
Ti5 O17 C88 C168 160.4(10) . . . . ?
Ti3 O31 C120 O3 15(3) . . . . ?
Ti3 O31 C120 C130 -178.0(11) . . . . ?
Ti3 O9 C163 C59 161.1(18) . . . . ?
Ti3 O39 C229 C226 -101(2) . . . . ?
Ti3 O41 C152 O23 -29(3) . . . . ?
Ti3 O41 C152 C64 156.9(10) . . . . ?
O1 Ti6 O21 C219 -21(2) . . . . ?
O1 Ti3 O9 La2 9.1(4) . . . . ?
O1 Ti3 O9 C163 -172.5(15) . . . . ?
O4 Ti4 O8 La1 158.2(4) . . . . ?
O4 Ti4 O8 Ti2 9.7(8) . . . . ?
O4 C6 C14 C16 -179.4(11) . . . . ?
O4 C6 C14 C24 2.1(19) . . . . ?
O6 Ti7 O20 La2 72.8(4) . . . . ?
O6 Ti7 O20 Ti6 -76.5(10) . . . . ?
O6 C60 C92 C94 -160.4(10) . . . . ?
O6 C60 C92 C102 19.4(17) . . . . ?
O8 Ti2 O40 La1 -2.0(4) . . . . ?
O8 Ti2 O40 Ti5 -136.2(7) . . . . ?
O8 Ti2 O37 C55 -130(2) . . . . ?
O10 Ti6 O1 La2 88.4(4) . . . . ?
O10 Ti6 O1 Ti3 -47.4(8) . . . . ?
O10 Ti6 O21 C219 122(3) . . . . ?
O10 C10 O5 Ti3 10(3) . . . . ?
O10 C10 C142 C140 34(2) . . . . ?
O10 C10 C142 C144 -143.4(15) . . . . ?
O12 Ti1 O16 La2 110.9(5) . . . . ?
O12 Ti1 O16 Ti7 -98.1(7) . . . . ?
O12 Ti1 O13 La1 -59.3(4) . . . . ?
O12 Ti1 O13 Ti4 93.4(7) . . . . ?
O12 C4 C30 C32 -3.9(16) . . . . ?
O12 C4 C30 C40 176.4(9) . . . . ?
O14 Ti4 O8 La1 -112.2(4) . . . . ?
O14 Ti4 O8 Ti2 99.4(8) . . . . ?
O16 Ti1 O13 La1 -153.7(4) . . . . ?
O16 Ti1 O13 Ti4 -1.0(7) . . . . ?
O16 Ti7 O20 La2 -18.0(4) . . . . ?
O16 Ti7 O20 Ti6 -167.3(9) . . . . ?
O18 Ti4 O8 La1 71.9(4) . . . . ?
O18 Ti4 O8 Ti2 -76.6(8) . . . . ?
O18 C1 C8 C28 17(2) . . . . ?
O18 C1 C8 C42 -161.9(15) . . . . ?
O20 Ti6 O1 La2 -1.5(4) . . . . ?
O20 Ti6 O1 Ti3 -137.3(8) . . . . ?
O20 Ti6 O21 C219 -109(2) . . . . ?
O22 C4 C30 C32 -179.0(10) . . . . ?
O22 C4 C30 C40 1.3(16) . . . . ?
O24 C1 C8 C28 -161.2(16) . . . . ?
O24 C1 C8 C42 19(3) . . . . ?
O26 Ti2 O40 La1 56(2) . . . . ?
O26 Ti2 O40 Ti5 -78(2) . . . . ?
O26 Ti2 O37 C55 143(3) . . . . ?
O26 C6 C14 C16 0.5(19) . . . . ?
O26 C6 C14 C24 -178.0(12) . . . . ?
O28 Ti1 O13 La1 23.3(4) . . . . ?
O28 Ti1 O13 Ti4 176.1(7) . . . . ?
O28 C12 C224 C214 -15(2) . . . . ?
O28 C12 C224 C222 168.9(12) . . . . ?
O30 Ti5 O11 C177 61(2) . . . . ?
O30 Ti5 O29 La1 -75.5(4) . . . . ?
O30 Ti5 O29 C160 107.5(12) . . . . ?
O30 C58 C180 C182 162.8(11) . . . . ?
O30 C58 C180 C190 -17.6(17) . . . . ?
O32 Ti7 O20 La2 -111.5(4) . . . . ?
O32 Ti7 O20 Ti6 99.1(9) . . . . ?
O34 Ti7 O20 La2 157.9(4) . . . . ?
O34 Ti7 O20 Ti6 8.6(9) . . . . ?
O34 C56 C198 C200 1.3(18) . . . . ?
O34 C56 C198 C208 -177.5(10) . . . . ?
O36 C58 C180 C182 -17.8(17) . . . . ?
O36 C58 C180 C190 161.9(11) . . . . ?
O38 Ti6 O1 La2 55.8(18) . . . . ?
O38 Ti6 O1 Ti3 -80.1(19) . . . . ?
O38 Ti6 O21 C219 164(2) . . . . ?
O38 C56 C198 C200 -178.3(12) . . . . ?
O38 C56 C198 C208 2.9(19) . . . . ?
O40 Ti2 O37 C55 -43(3) . . . . ?
O40 Ti5 O29 La1 10.4(5) . . . . ?
O40 Ti5 O29 C160 -166.6(13) . . . . ?
O42 Ti1 O16 La2 -56.9(5) . . . . ?
O42 Ti1 O16 Ti7 94.1(7) . . . . ?
O42 Ti1 O13 La1 108.9(4) . . . . ?
O42 Ti1 O13 Ti4 -98.4(7) . . . . ?
O42 C26 C76 C78 3.0(19) . . . . ?
O42 C26 C76 C86 -177.3(11) . . . . ?
O21 Ti6 O1 La2 -98.6(5) . . . . ?
O21 Ti6 O1 Ti3 125.5(7) . . . . ?
O11 Ti5 O29 La1 -168.3(5) . . . . ?
O11 Ti5 O29 C160 14.8(13) . . . . ?
O23 Ti6 O1 La2 171.0(4) . . . . ?
O23 Ti6 O1 Ti3 35.1(8) . . . . ?
O23 Ti6 O21 C219 70(2) . . . . ?
O3 C120 C130 C128 -36(2) . . . . ?
O3 C120 C130 C132 144.2(16) . . . . ?
O25 C60 C92 C94 17.4(18) . . . . ?
O25 C60 C92 C102 -162.8(12) . . . . ?
O13 Ti1 O16 La2 -152.1(4) . . . . ?
O13 Ti1 O16 Ti7 -1.1(7) . . . . ?
O13 Ti4 O8 La1 -18.9(4) . . . . ?
O13 Ti4 O8 Ti2 -167.3(8) . . . . ?
O27 Ti5 O11 C177 -111(2) . . . . ?
O27 Ti5 O29 La1 100.6(4) . . . . ?
O27 Ti5 O29 C160 -76.4(12) . . . . ?
O27 C62 C106 C108 21.6(19) . . . . ?
O27 C62 C106 C116 -165.2(12) . . . . ?
O7 C12 C224 C214 171.2(13) . . . . ?
O7 C12 C224 C222 -5(2) . . . . ?
O29 Ti5 O11 C177 156(2) . . . . ?
O15 Ti2 O40 La1 170.2(5) . . . . ?
O15 Ti2 O40 Ti5 36.0(7) . . . . ?
O15 Ti2 O37 C55 50(3) . . . . ?
O15 C88 C168 C166 -6(2) . . . . ?
O15 C88 C168 C170 173.5(13) . . . . ?
O31 Ti3 O9 La2 -79.0(5) . . . . ?
O31 Ti3 O9 C163 99.4(15) . . . . ?
O31 Ti3 O39 C229 167.9(19) . . . . ?
O31 C120 C130 C128 155.6(13) . . . . ?
O31 C120 C130 C132 -24(2) . . . . ?
O33 Ti2 O40 La1 88.2(5) . . . . ?
O33 Ti2 O40 Ti5 -46.0(7) . . . . ?
O33 Ti2 O37 C55 100(3) . . . . ?
O33 C62 C106 C108 -160.5(14) . . . . ?
O33 C62 C106 C116 13(2) . . . . ?
O17 Ti5 O11 C177 -29(2) . . . . ?
O17 C88 C168 C166 173.6(13) . . . . ?
O17 C88 C168 C170 -7(2) . . . . ?
O35 C26 C76 C78 -177.4(14) . . . . ?
O35 C26 C76 C86 2(2) . . . . ?
O9 Ti3 O39 C229 -99.3(19) . . . . ?
O37 Ti2 O40 La1 -99.2(5) . . . . ?
O37 Ti2 O40 Ti5 126.6(7) . . . . ?
O19 Ti1 O16 La2 27.1(5) . . . . ?
O19 Ti1 O16 Ti7 178.1(7) . . . . ?
C1 C8 C28 C118 176.7(17) . . . . ?
C1 C8 C42 C104 177.8(18) . . . . ?
C4 C30 C32 C34 -179.6(11) . . . . ?
C4 C30 C40 C38 179.6(11) . . . . ?
O39 Ti3 O9 La2 -173.5(5) . . . . ?
O39 Ti3 O9 C163 4.9(15) . . . . ?
C6 C14 C16 C18 -178.6(12) . . . . ?
C6 C14 C24 C22 178.5(12) . . . . ?
C8 C28 C118 C154 6(3) . . . . ?
C8 C28 C118 C210 -173.2(19) . . . . ?
C8 C42 C104 C154 4(3) . . . . ?
C8 C42 C104 C192 -178.8(19) . . . . ?
C10 C142 C144 C146 177.9(13) . . . . ?
C14 C16 C18 C20 0.0 . . . . ?
C14 C16 C18 C89 -167.6(18) . . . . ?
C16 C14 C24 C22 0.0 . . . . ?
C16 C18 C20 C22 0.0 . . . . ?
C16 C18 C89 C131 32(3) . . . . ?
C16 C18 C89 C35 171(2) . . . . ?
C16 C18 C89 C189 -76(2) . . . . ?
C18 C20 C22 C24 0.0 . . . . ?
C18 C20 C22 C178 -179.6(13) . . . . ?
C20 C18 C89 C131 -137(2) . . . . ?
C20 C18 C89 C35 3(3) . . . . ?
C20 C18 C89 C189 115.7(17) . . . . ?
C20 C22 C24 C14 0.0 . . . . ?
C20 C22 C178 C2 54.3(17) . . . . ?
C20 C22 C178 C73 175.5(13) . . . . ?
C20 C22 C178 C183 -57.9(17) . . . . ?
C24 C14 C16 C18 0.0 . . . . ?
C24 C22 C178 C2 -125.3(14) . . . . ?
C24 C22 C178 C73 -4(2) . . . . ?
C24 C22 C178 C183 122.5(14) . . . . ?
C26 C76 C78 C80 179.6(13) . . . . ?
C26 C76 C86 C84 -179.6(13) . . . . ?
C28 C8 C42 C104 -2(3) . . . . ?
C28 C118 C154 C104 -3(3) . . . . ?
C28 C118 C210 C63 -51(3) . . . . ?
C28 C118 C210 C39 -167(2) . . . . ?
C28 C118 C210 C109 61(3) . . . . ?
C30 C32 C34 C36 0.0 . . . . ?
C30 C32 C34 C196 -174.6(12) . . . . ?
C32 C30 C40 C38 0.0 . . . . ?
C32 C34 C36 C38 0.0 . . . . ?
C32 C34 C196 C9 -14.9(15) . . . . ?
C32 C34 C196 C159 -132.9(10) . . . . ?
C32 C34 C196 C11 110.2(11) . . . . ?
C34 C36 C38 C40 0.0 . . . . ?
C34 C36 C38 C213 -171.2(17) . . . . ?
C36 C34 C196 C9 170.8(10) . . . . ?
C36 C34 C196 C159 52.8(13) . . . . ?
C36 C34 C196 C11 -64.1(15) . . . . ?
C36 C38 C40 C30 0.0 . . . . ?
C36 C38 C213 C228 -168.3(18) . . . . ?
C36 C38 C213 C37 -44(2) . . . . ?
C36 C38 C213 C225 78(2) . . . . ?
C40 C30 C32 C34 0.0 . . . . ?
C40 C38 C213 C228 21(3) . . . . ?
C40 C38 C213 C37 145.5(17) . . . . ?
C40 C38 C213 C225 -93(2) . . . . ?
O5 Ti3 O9 La2 97.7(5) . . . . ?
O5 Ti3 O9 C163 -83.9(15) . . . . ?
O5 Ti3 O39 C229 -4.4(19) . . . . ?
O5 C10 C142 C140 -157.9(13) . . . . ?
O5 C10 C142 C144 24(2) . . . . ?
C42 C8 C28 C118 -4(3) . . . . ?
C42 C104 C154 C118 -2(3) . . . . ?
C42 C104 C192 C165 -114(2) . . . . ?
C42 C104 C192 C93 5(3) . . . . ?
C42 C104 C192 C191 126(2) . . . . ?
C44 C46 C48 C50 0.0 . . . . ?
C44 C46 C48 C139 173.3(14) . . . . ?
C46 C44 C54 C52 0.0 . . . . ?
C46 C44 C124 O2 -13(2) . . . . ?
C46 C44 C124 O19 165.2(15) . . . . ?
C46 C48 C50 C52 0.0 . . . . ?
C46 C48 C139 C197 60.7(17) . . . . ?
C46 C48 C139 C7 -62.1(16) . . . . ?
C46 C48 C139 C113 -178.9(11) . . . . ?
C48 C50 C52 C54 0.0 . . . . ?
C48 C50 C52 C201 -178.6(15) . . . . ?
C50 C48 C139 C197 -126.3(13) . . . . ?
C50 C48 C139 C7 110.9(13) . . . . ?
C50 C48 C139 C113 -5.9(16) . . . . ?
C50 C52 C54 C44 0.0 . . . . ?
C50 C52 C201 C185 -11.8(16) . . . . ?
C50 C52 C201 C47 -141.8(15) . . . . ?
C50 C52 C201 C13 100.8(13) . . . . ?
C54 C44 C46 C48 0.0 . . . . ?
C54 C44 C124 O2 166.0(13) . . . . ?
C54 C44 C124 O19 -16(2) . . . . ?
C54 C52 C201 C185 169.5(11) . . . . ?
C54 C52 C201 C47 39.5(19) . . . . ?
C54 C52 C201 C13 -77.9(14) . . . . ?
C56 C198 C200 C202 -178.8(12) . . . . ?
C56 C198 C208 C206 178.8(12) . . . . ?
C58 C180 C182 C184 179.6(11) . . . . ?
C58 C180 C190 C188 -179.6(12) . . . . ?
C60 C92 C94 C96 179.8(11) . . . . ?
C60 C92 C102 C100 -179.8(11) . . . . ?
O41 Ti3 O39 C229 79.0(19) . . . . ?
C62 C106 C108 C110 172.8(14) . . . . ?
C62 C106 C116 C114 -173.6(12) . . . . ?
C64 C66 C68 C70 0.0 . . . . ?
C64 C66 C68 C41 -179.5(15) . . . . ?
C66 C64 C74 C72 0.0 . . . . ?
C66 C64 C152 O23 4(2) . . . . ?
C66 C64 C152 O41 178.7(13) . . . . ?
C66 C68 C70 C72 0.0 . . . . ?
C66 C68 C41 C79 77.8(19) . . . . ?
C66 C68 C41 C209 -171.8(17) . . . . ?
C66 C68 C41 C217 -45(2) . . . . ?
C68 C70 C72 C74 0.0 . . . . ?
C68 C70 C72 C29 174.8(13) . . . . ?
C70 C68 C41 C79 -101.7(18) . . . . ?
C70 C68 C41 C209 9(3) . . . . ?
C70 C68 C41 C217 135.9(18) . . . . ?
C70 C72 C74 C64 0.0 . . . . ?
C70 C72 C29 C135 8.1(15) . . . . ?
C70 C72 C29 C45 -112.0(12) . . . . ?
C70 C72 C29 C187 130.5(11) . . . . ?
C74 C64 C66 C68 0.0 . . . . ?
C74 C64 C152 O23 178.6(13) . . . . ?
C74 C64 C152 O41 -7(2) . . . . ?
C74 C72 C29 C135 -177.1(10) . . . . ?
C74 C72 C29 C45 62.9(14) . . . . ?
C74 C72 C29 C187 -54.6(14) . . . . ?
C76 C78 C80 C82 0.0 . . . . ?
C76 C78 C80 C133 177.2(13) . . . . ?
C78 C76 C86 C84 0.0 . . . . ?
C78 C80 C82 C84 0.0 . . . . ?
C78 C80 C133 C161 -116.0(15) . . . . ?
C78 C80 C133 C181 6(2) . . . . ?
C78 C80 C133 C195 131.8(16) . . . . ?
C80 C82 C84 C86 0.0 . . . . ?
C80 C82 C84 C3 -179.8(16) . . . . ?
C82 C80 C133 C161 61(2) . . . . ?
C82 C80 C133 C181 -176.5(15) . . . . ?
C82 C80 C133 C195 -51(2) . . . . ?
C82 C84 C86 C76 0.0 . . . . ?
C82 C84 C3 C85 -121.0(17) . . . . ?
C82 C84 C3 C97 117.0(16) . . . . ?
C82 C84 C3 C27 -9(3) . . . . ?
C86 C76 C78 C80 0.0 . . . . ?
C86 C84 C3 C85 59(2) . . . . ?
C86 C84 C3 C97 -63(2) . . . . ?
C86 C84 C3 C27 170.9(16) . . . . ?
C88 C168 C170 C172 -179.1(13) . . . . ?
C90 C100 C102 C92 -177.3(12) . . . . ?
C92 C94 C96 C98 0.0 . . . . ?
C92 C94 C96 C122 -178.5(13) . . . . ?
C94 C92 C102 C100 0.0 . . . . ?
C94 C96 C98 C100 0.0 . . . . ?
C94 C96 C122 C173 -5(2) . . . . ?
C94 C96 C122 C91 61(2) . . . . ?
C94 C96 C122 C101 117.1(19) . . . . ?
C94 C96 C122 C203 -119(2) . . . . ?
C94 C96 C122 C205 -174.6(19) . . . . ?
C94 C96 C122 C105 -58(2) . . . . ?
C96 C98 C100 C90 177.2(12) . . . . ?
C96 C98 C100 C102 0.0 . . . . ?
C98 C96 C122 C173 176.9(18) . . . . ?
C98 C96 C122 C91 -117.9(18) . . . . ?
C98 C96 C122 C101 -61(2) . . . . ?
C98 C96 C122 C203 63(2) . . . . ?
C98 C96 C122 C205 7(3) . . . . ?
C98 C96 C122 C105 123.2(18) . . . . ?
C98 C100 C102 C92 0.0 . . . . ?
C102 C92 C94 C96 0.0 . . . . ?
C106 C108 C110 C112 0.0 . . . . ?
C106 C108 C110 C167 173.3(16) . . . . ?
C108 C106 C116 C114 0.0 . . . . ?
C108 C110 C112 C114 0.0 . . . . ?
C108 C110 C167 C81 89.4(15) . . . . ?
C108 C110 C167 C169 -25.2(18) . . . . ?
C108 C110 C167 C95 -151.2(13) . . . . ?
C110 C112 C114 C116 0.0 . . . . ?
C110 C112 C114 C143 174.2(13) . . . . ?
C112 C110 C167 C81 -97.1(14) . . . . ?
C112 C110 C167 C169 148.3(12) . . . . ?
C112 C110 C167 C95 22(2) . . . . ?
C112 C114 C116 C106 0.0 . . . . ?
C112 C114 C143 C33 -177.1(13) . . . . ?
C112 C114 C143 C145 62.3(18) . . . . ?
C112 C114 C143 C83 -55.8(19) . . . . ?
C116 C106 C108 C110 0.0 . . . . ?
C116 C114 C143 C33 -3(2) . . . . ?
C116 C114 C143 C145 -123.8(16) . . . . ?
C116 C114 C143 C83 118.1(15) . . . . ?
C120 C130 C132 C134 -180.0(15) . . . . ?
C122 C96 C98 C100 178.5(12) . . . . ?
C124 C44 C46 C48 179.0(13) . . . . ?
C124 C44 C54 C52 -179.0(13) . . . . ?
C126 C128 C130 C120 180.0(14) . . . . ?
C126 C128 C130 C132 0.0 . . . . ?
C128 C126 C136 C134 0.0 . . . . ?
C128 C126 C31 C115 -141.2(12) . . . . ?
C128 C126 C31 C49 101.5(13) . . . . ?
C128 C126 C31 C199 -15.1(17) . . . . ?
C128 C130 C132 C134 0.0 . . . . ?
C130 C132 C134 C136 0.0 . . . . ?
C130 C132 C134 C223 173.1(17) . . . . ?
C132 C134 C136 C126 0.0 . . . . ?
C132 C134 C223 C155 74(2) . . . . ?
C132 C134 C223 C43 -56(3) . . . . ?
C132 C134 C223 C103 -167.2(15) . . . . ?
C136 C126 C128 C130 0.0 . . . . ?
C136 C126 C31 C115 26.6(16) . . . . ?
C136 C126 C31 C49 -90.7(12) . . . . ?
C136 C126 C31 C199 152.6(12) . . . . ?
C136 C134 C223 C155 -113(2) . . . . ?
C136 C134 C223 C43 117(2) . . . . ?
C136 C134 C223 C103 6(3) . . . . ?
C138 C90 C100 C98 127.9(12) . . . . ?
C138 C90 C100 C102 -54.9(15) . . . . ?
C140 C142 C144 C146 0.0 . . . . ?
C140 C150 C127 C137 -24(2) . . . . ?
C140 C150 C127 C21 91.4(17) . . . . ?
C140 C150 C127 C53 -151.6(15) . . . . ?
C142 C10 O5 Ti3 -156.7(12) . . . . ?
C142 C140 C150 C148 0.0 . . . . ?
C142 C140 C150 C127 -178.6(14) . . . . ?
C142 C144 C146 C148 0.0 . . . . ?
C142 C144 C146 C17 177.4(12) . . . . ?
C144 C146 C148 C150 0.0 . . . . ?
C144 C146 C17 C151 -113.0(11) . . . . ?
C144 C146 C17 C23 7.3(15) . . . . ?
C144 C146 C17 C25 129.5(10) . . . . ?
C146 C148 C150 C140 0.0 . . . . ?
C146 C148 C150 C127 178.6(13) . . . . ?
C148 C146 C17 C151 64.4(13) . . . . ?
C148 C146 C17 C23 -175.3(10) . . . . ?
C148 C146 C17 C25 -53.1(13) . . . . ?
C148 C150 C127 C137 157.0(14) . . . . ?
C148 C150 C127 C21 -87.2(16) . . . . ?
C148 C150 C127 C53 30(2) . . . . ?
C150 C140 C142 C10 -177.9(13) . . . . ?
C150 C140 C142 C144 0.0 . . . . ?
C152 C64 C66 C68 174.7(13) . . . . ?
C152 C64 C74 C72 -174.7(13) . . . . ?
C154 C104 C192 C165 63(2) . . . . ?
C154 C104 C192 C93 -178.1(18) . . . . ?
C154 C104 C192 C191 -57(2) . . . . ?
C154 C118 C210 C63 130(2) . . . . ?
C154 C118 C210 C39 14(3) . . . . ?
C154 C118 C210 C109 -118(2) . . . . ?
C158 C202 C204 C206 -177.9(12) . . . . ?
C162 C164 C166 C168 0.0 . . . . ?
C162 C164 C121 C77 156.0(14) . . . . ?
C162 C164 C121 C171 -82.8(17) . . . . ?
C162 C164 C121 C107 34(2) . . . . ?
C162 C172 C111 C175 -19.4(16) . . . . ?
C162 C172 C111 C193 100.5(14) . . . . ?
C162 C172 C111 C221 -140.7(12) . . . . ?
C164 C162 C172 C170 0.0 . . . . ?
C164 C162 C172 C111 -171.1(15) . . . . ?
C164 C166 C168 C88 179.0(14) . . . . ?
C164 C166 C168 C170 0.0 . . . . ?
C166 C164 C121 C77 -23(2) . . . . ?
C166 C164 C121 C171 97.9(18) . . . . ?
C166 C164 C121 C107 -145.0(15) . . . . ?
C166 C168 C170 C172 0.0 . . . . ?
C168 C170 C172 C162 0.0 . . . . ?
C168 C170 C172 C111 171.1(15) . . . . ?
C170 C172 C111 C175 169.4(10) . . . . ?
C170 C172 C111 C193 -70.6(15) . . . . ?
C170 C172 C111 C221 48.2(16) . . . . ?
C172 C162 C164 C166 0.0 . . . . ?
C172 C162 C164 C121 -179.3(14) . . . . ?
C178 C22 C24 C14 179.6(13) . . . . ?
C180 C182 C184 C186 0.0 . . . . ?
C180 C182 C184 C141 -166.6(17) . . . . ?
C182 C180 C190 C188 0.0 . . . . ?
C182 C184 C186 C188 0.0 . . . . ?
C182 C184 C141 C147 -76.1(18) . . . . ?
C182 C184 C141 C5 60(2) . . . . ?
C182 C184 C141 C179 172.5(18) . . . . ?
C184 C186 C188 C190 0.0 . . . . ?
C184 C186 C188 C212 -175.0(12) . . . . ?
C186 C184 C141 C147 117.4(16) . . . . ?
C186 C184 C141 C5 -106.2(18) . . . . ?
C186 C184 C141 C179 6(3) . . . . ?
C186 C188 C190 C180 0.0 . . . . ?
C186 C188 C212 C75 117.3(11) . . . . ?
C186 C188 C212 C157 -124.8(10) . . . . ?
C186 C188 C212 C207 -4.1(14) . . . . ?
C190 C180 C182 C184 0.0 . . . . ?
C190 C188 C212 C75 -57.6(15) . . . . ?
C190 C188 C212 C157 60.4(14) . . . . ?
C190 C188 C212 C207 -178.9(10) . . . . ?
C192 C104 C154 C118 -179.0(19) . . . . ?
C194 C158 C202 C200 111.7(14) . . . . ?
C194 C158 C202 C204 -70.5(15) . . . . ?
C196 C34 C36 C38 174.0(14) . . . . ?
C198 C200 C202 C158 177.8(13) . . . . ?
C198 C200 C202 C204 0.0 . . . . ?
C200 C198 C208 C206 0.0 . . . . ?
C200 C202 C204 C206 0.0 . . . . ?
C202 C204 C206 C208 0.0 . . . . ?
C202 C204 C206 C129 172.9(13) . . . . ?
C204 C206 C208 C198 0.0 . . . . ?
C204 C206 C129 C153 103.2(12) . . . . ?
C204 C206 C129 C87 -139.0(11) . . . . ?
C204 C206 C129 C227 -13.1(15) . . . . ?
C208 C198 C200 C202 0.0 . . . . ?
C208 C206 C129 C153 -84.0(13) . . . . ?
C208 C206 C129 C87 33.8(17) . . . . ?
C208 C206 C129 C227 159.7(11) . . . . ?
C210 C118 C154 C104 176(2) . . . . ?
C212 C188 C190 C180 174.6(13) . . . . ?
C214 C216 C218 C220 0.0 . . . . ?
C214 C216 C119 C69 69.5(14) . . . . ?
C214 C216 C119 C149 -48.5(14) . . . . ?
C214 C216 C119 C51 -167.4(10) . . . . ?
C216 C214 C224 C12 -176.4(14) . . . . ?
C216 C214 C224 C222 0.0 . . . . ?
C216 C218 C220 C222 0.0 . . . . ?
C216 C218 C220 C123 179.7(14) . . . . ?
C218 C216 C119 C69 -106.7(13) . . . . ?
C218 C216 C119 C149 135.2(11) . . . . ?
C218 C216 C119 C51 16.3(16) . . . . ?
C218 C220 C222 C224 0.0 . . . . ?
C218 C220 C123 C99 69.1(16) . . . . ?
C218 C220 C123 C211 -31.4(19) . . . . ?
C218 C220 C123 C215 -163.2(12) . . . . ?
C220 C222 C224 C12 176.5(14) . . . . ?
C220 C222 C224 C214 0.0 . . . . ?
C222 C220 C123 C99 -111.2(15) . . . . ?
C222 C220 C123 C211 148.3(14) . . . . ?
C222 C220 C123 C215 16.5(17) . . . . ?
C224 C214 C216 C218 0.0 . . . . ?
C224 C214 C216 C119 -176.3(14) . . . . ?
C29 C72 C74 C64 -174.8(13) . . . . ?
C117 C90 C100 C98 -115.5(12) . . . . ?
C117 C90 C100 C102 61.7(16) . . . . ?
C119 C216 C218 C220 176.2(15) . . . . ?
C15 C90 C100 C98 9.9(18) . . . . ?
C15 C90 C100 C102 -172.9(12) . . . . ?
C121 C164 C166 C168 179.3(15) . . . . ?
C61 C158 C202 C200 -4.7(18) . . . . ?
C61 C158 C202 C204 173.1(12) . . . . ?
C123 C220 C222 C224 -179.7(14) . . . . ?
C31 C126 C128 C130 167.5(14) . . . . ?
C31 C126 C136 C134 -167.9(14) . . . . ?
C129 C206 C208 C198 -172.6(14) . . . . ?
C65 C158 C202 C200 -125.4(15) . . . . ?
C65 C158 C202 C204 52.4(18) . . . . ?
C133 C80 C82 C84 -177.0(14) . . . . ?
C17 C146 C148 C150 -177.4(13) . . . . ?
C139 C48 C50 C52 -172.8(15) . . . . ?
C141 C184 C186 C188 166.1(17) . . . . ?
C143 C114 C116 C106 -173.6(15) . . . . ?
C163 Ti3 O9 La2 -178.4(17) . . . . ?
C163 Ti3 O39 C229 -97(2) . . . . ?
C41 C68 C70 C72 179.5(16) . . . . ?
C167 C110 C112 C114 -173.7(15) . . . . ?
C89 C18 C20 C22 169.6(15) . . . . ?
C3 C84 C86 C76 179.8(16) . . . . ?
C201 C52 C54 C44 178.7(14) . . . . ?
C213 C38 C40 C30 170.7(17) . . . . ?
C223 C134 C136 C126 -172.5(18) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.057 0.713 0.142 36 1 ' '
2 -0.111 0.080 0.387 92 9 ' '
3 0.005 0.256 0.482 49 2 ' '
4 -0.006 0.744 0.518 49 2 ' '
5 0.111 0.920 0.613 92 9 ' '
6 0.057 0.287 0.858 35 1 ' '
7 0.047 0.557 0.498 22 0 ' '
8 0.046 0.000 0.833 7 1 ' '
9 0.129 0.409 0.075 13 1 ' '
10 0.195 0.240 0.385 52 4 ' '
11 0.156 0.862 0.941 26 3 ' '
12 0.297 0.139 0.964 38 3 ' '
13 0.500 0.500 0.500 180 19 ' '
14 0.300 0.253 0.009 14 0 ' '
15 0.343 0.107 0.849 10 0 ' '
16 0.364 0.170 0.764 21 1 ' '
17 0.397 0.922 0.414 36 2 ' '
18 0.409 0.054 0.274 20 1 ' '
19 0.500 0.500 1.000 203 30 ' '
20 0.417 0.829 0.109 8 0 ' '
21 0.463 0.954 0.109 7 0 ' '
22 0.537 0.046 0.891 7 0 ' '
23 0.591 0.946 0.726 20 1 ' '
24 0.603 0.078 0.586 35 2 ' '
25 0.583 0.171 0.891 8 0 ' '
26 0.636 0.830 0.235 21 1 ' '
27 0.702 0.861 0.036 38 3 ' '
28 0.658 0.895 0.149 10 0 ' '
29 0.699 0.748 0.991 14 0 ' '
30 0.805 0.760 0.615 52 4 ' '
31 0.844 0.139 0.059 26 3 ' '
32 0.871 0.591 0.925 13 1 ' '
33 0.952 0.443 0.502 22 0 ' '
34 0.954 0.000 0.167 7 1 ' '

_platon_squeeze_void_probe_radius 1.20
_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 2.016
_oxdiff_exptl_absorpt_empirical_full_min 0.536
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Eu2Ti7_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2392375'
loop_
_audit_author_name
_audit_author_address
'Xiang-Jian Kong'
;Xiamen University
China
;
_audit_update_record             
;
2024-10-20 deposited with the CCDC.	2024-11-15 downloaded from the CCDC.
;
_audit_creation_date             2024-06-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C226 H334 Eu2 O42 Ti7, C H2 Cl2, 0.5[], 1[], 0.5[], 1[], 0.5[], 0.5[], 0.5[], 0.5[]'
_chemical_formula_sum            'C227 H336 Cl2 Eu2 O42 Ti7'
_chemical_formula_weight         4447.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Eu Ti C O'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.1724(2)
_cell_length_b                   21.9592(2)
_cell_length_c                   31.4923(3)
_cell_angle_alpha                95.7290(10)
_cell_angle_beta                 93.4250(10)
_cell_angle_gamma                109.2320(10)
_cell_volume                     13042.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16348
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      55.9990
_cell_measurement_theta_min      2.3470
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.376
_exptl_absorpt_coefficient_mu    5.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            180196
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.358
_diffrn_reflns_theta_min         2.148
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      106(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_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    -16.00   9.00   0.50    6.00    --   34.42 -52.00-145.00   50
  2  ω   -106.00 -20.00   0.50    6.00    --  -36.29 -52.00-145.00  172
  3  ω    -57.00  41.00   0.50    6.00    --  -36.29  52.00  -0.00  196
  4  ω     89.00 171.00   0.50   26.00    --   91.81  52.00  -0.00  164
  5  ω     18.00  43.00   0.50   26.00    --   91.81 -52.00-145.00   50
  6  ω   -141.00-116.00   0.50   26.00    --  -93.69 -52.00-145.00   50
  7  ω    -47.00 -22.00   0.50   26.00    --  -93.69  52.00  -0.00   50
  8  ω     47.00 117.00   0.50    6.00    --   34.42 178.00-150.00  140
  9  ω      7.00  37.00   0.50   26.00    --   91.81 -30.00-120.00   60
 10  ω      7.00  37.00   0.50   26.00    --   91.81 -30.00 150.00   60
 11  ω     12.00  47.00   0.50   26.00    --   91.81 -45.00  60.00   70
 12  ω     15.00  53.00   0.50   26.00    --   91.81 -45.00  90.00   76
 13  ω      7.00  32.00   0.50   26.00    --   91.81 -30.00  90.00   50
 14  ω      9.00  37.00   0.50   26.00    --   91.81 -30.00  60.00   56
 15  ω     12.00  52.00   0.50   26.00    --   91.81 -45.00  30.00   80
 16  ω      7.00  36.00   0.50   26.00    --   91.81 -30.00-150.00   58
 17  ω     10.00  35.00   0.50   26.00    --   91.81 -30.00  30.00   50
 18  ω     13.00  51.00   0.50   26.00    --   91.81 -45.00-120.00   76
 19  ω     22.00  48.00   0.50   26.00    --   91.81 -45.00 120.00   52
 20  ω     14.00  42.00   0.50   26.00    --   91.81 -45.00 -90.00   56
 21  ω    -68.00 -39.00   0.50   26.00    --  -93.69  61.00 120.00   58
 22  ω    -67.00 -20.00   0.50   26.00    --  -93.69  61.00  30.00   94
 23  ω    -69.00 -44.00   0.50   26.00    --  -93.69  61.00-180.00   50
 24  ω   -100.00 -21.00   0.50   26.00    --  -93.69  77.00  30.00  158
 25  ω    -39.00 -14.00   0.50   26.00    --  -93.69  45.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0567590000
_diffrn_orient_matrix_UB_12      0.0327545000
_diffrn_orient_matrix_UB_13      -0.0014851000
_diffrn_orient_matrix_UB_21      -0.0201487000
_diffrn_orient_matrix_UB_22      -0.0263128000
_diffrn_orient_matrix_UB_23      -0.0479082000
_diffrn_orient_matrix_UB_31      -0.0545789000
_diffrn_orient_matrix_UB_32      -0.0620146000
_diffrn_orient_matrix_UB_33      0.0119768000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                41512
_reflns_number_total             52642
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.907
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3054
_refine_ls_number_reflns         52642
_refine_ls_number_restraints     3846
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1214P)²+3.6392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C215-C27
 1.48 with sigma of 0.01
 O19-C27
 1.45 with sigma of 0.01
 O4-C147
 1.45 with sigma of 0.01
 C147-C103
 1.48 with sigma of 0.01
 C107-C219
 2.52 with sigma of 0.01
 C107-C151
 2.52 with sigma of 0.01
 C219-C151
 2.52 with sigma of 0.01
 C217-C57
 2.52 with sigma of 0.01
 C57-C227
 2.52 with sigma of 0.01
 C227-C217
 2.52 with sigma of 0.01
 C215-C27 \\sim C206-C27A
 with sigma of 0.02
 O19-C215 \\sim O19-C206
 with sigma of 0.04
 O19-C27 \\sim O19-C27A
 with sigma of 0.02
 C155-C217 \\sim C155-C230
 with sigma of 0.02
 C155-C227 \\sim C155-C13
 with sigma of 0.02
 C155-C57 \\sim C155-C57A
 with sigma of 0.02
 C212-C115 \\sim C212-C1A
 with sigma of 0.02
 C115-C151 \\sim C1A-C231
 with sigma of 0.02
 C115-C107 \\sim C1A-C1C
 with sigma of 0.02
 C115-C219 \\sim C1A-C1B
 with sigma of 0.02
 C212-C151 \\sim C212-C231
 with sigma of 0.04
 C212-C107 \\sim C212-C1C
 with sigma of 0.04
 C212-C219 \\sim C212-C1B
 with sigma of 0.04
 C151-C107 \\sim C231-C1C
 with sigma of 0.04
 C151-C219 \\sim C231-C1B
 with sigma of 0.04
 C107-C219 \\sim C1C-C1B
 with sigma of 0.04
 O4-C147 \\sim O4-C1D
 with sigma of 0.02
 C147-C103 \\sim C1D-C1E
 with sigma of 0.02
 O4-C103 \\sim O4-C1E
 with sigma of 0.04
 O41-C111 \\sim O41-C232
 with sigma of 0.02
 C197-C111 \\sim C1F-C232
 with sigma of 0.02
 O41-C197 \\sim O41-C1F
 with sigma of 0.04
 C182-C228 \\sim C182-C233
 with sigma of 0.02
 C228-C193 \\sim C233-C1H
 with sigma of 0.02
 C228-C53 \\sim C233-C53A
 with sigma of 0.02
 C228-C213 \\sim C233-C1G
 with sigma of 0.02
 C182-C193 \\sim C182-C1H
 with sigma of 0.04
 C182-C53 \\sim C182-C53A
 with sigma of 0.04
 C182-C213 \\sim C182-C1G
 with sigma of 0.04
 C193-C53 \\sim C1H-C53A
 with sigma of 0.04
 C193-C213 \\sim C1H-C1G
 with sigma of 0.04
 C53-C213 \\sim C53A-C1G
 with sigma of 0.04
 C210-C165 \\sim C210-C234
 with sigma of 0.02
 C165-C211 \\sim C234-C1J
 with sigma of 0.02
 C165-C221 \\sim C234-C1I
 with sigma of 0.02
 C165-C225 \\sim C234-C1K
 with sigma of 0.02
 C210-C211 \\sim C210-C1J
 with sigma of 0.04
 C210-C221 \\sim C210-C1I
 with sigma of 0.04
 C210-C225 \\sim C210-C1K
 with sigma of 0.04
 C211-C221 \\sim C1J-C1I
 with sigma of 0.04
 C211-C225 \\sim C1J-C1K
 with sigma of 0.04
 C221-C225 \\sim C1I-C1K
 with sigma of 0.04
 C156-C145 \\sim C156-C235
 with sigma of 0.02
 C119-C45 \\sim C119-C45A
 with sigma of 0.02
 C145-C45 \\sim C235-C45A
 with sigma of 0.02
 C11-C45 \\sim C11A-C45A
 with sigma of 0.02
 C11-C203 \\sim C11A-C1L
 with sigma of 0.02
 C11-C51 \\sim C11A-C51A
 with sigma of 0.02
 C156-C45 \\sim C156-C45A
 with sigma of 0.04
 C119-C145 \\sim C119-C235
 with sigma of 0.04
 C119-C11 \\sim C119-C11A
 with sigma of 0.04
 C145-C11 \\sim C235-C11A
 with sigma of 0.04
 C45-C203 \\sim C45A-C1L
 with sigma of 0.04
 C45-C51 \\sim C45A-C51A
 with sigma of 0.04
 C203-C51 \\sim C1L-C51A
 with sigma of 0.04
 C160-C37 \\sim C160-C37A
 with sigma of 0.02
 C160-C199 \\sim C160-C236
 with sigma of 0.02
 C160-C101 \\sim C160-C1M
 with sigma of 0.02
 C196-C89 \\sim C196-C89A
 with sigma of 0.02
 C89-C99 \\sim C89A-C99A
 with sigma of 0.02
 C89-C55 \\sim C89A-C55A
 with sigma of 0.02
 C89-C153 \\sim C89A-C237
 with sigma of 0.02
 C196-C99 \\sim C196-C99A
 with sigma of 0.04
 C196-C55 \\sim C196-C55A
 with sigma of 0.04
 C196-C153 \\sim C196-C237
 with sigma of 0.04
 C99-C55 \\sim C99A-C55A
 with sigma of 0.04
 C99-C153 \\sim C99A-C237
 with sigma of 0.04
 C55-C153 \\sim C55A-C237
 with sigma of 0.04
 C7A-C11A \\sim C1L-C11A \\sim C51A-C11A \\sim C203-C11 \\sim C7-C11 \\sim
C51-C11
 with sigma of 0.01
 C45-C11 \\sim C45A-C11A
 with sigma of 0.01
 C159-C181 \\sim C159-C238
 with sigma of 0.02
 C159-C191 \\sim C159-C1O
 with sigma of 0.02
 C159-C113 \\sim C159-C1N
 with sigma of 0.02
 C209-C223 \\sim C1P-C1R
 with sigma of 0.04
 C226-C77 \\sim C226-C77A
 with sigma of 0.02
 C226-C41 \\sim C226-C41A
 with sigma of 0.02
 C188-C209 \\sim C188-C1P
 with sigma of 0.04
 C157-C223 \\sim C239-C1R
 with sigma of 0.02
 C157-C209 \\sim C239-C1P
 with sigma of 0.02
 C188-C207 \\sim C188-C1Q
 with sigma of 0.04
 C188-C223 \\sim C188-C1R
 with sigma of 0.04
 C188-C157 \\sim C188-C239
 with sigma of 0.02
 C207-C223 \\sim C1Q-C1R
 with sigma of 0.04
 C157-C207 \\sim C239-C1Q
 with sigma of 0.02
 C226-C195 \\sim C226-C240
 with sigma of 0.02
 C207-C209 \\sim C1Q-C1P
 with sigma of 0.04
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Ti2, O19, C27, C215
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C76, C122, C134, C184, C188, C100, C157, C207, C209, C223, C239, C1P, C1Q, C1R
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C130, C226, C77, C41, C195, C41A, C77A, C240
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Ti2 \\sim O19 \\sim C27 \\sim C215: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C86 \\sim C156 \\sim C162 \\sim C119 \\sim C145 \\sim C11 \\sim C45 \\sim C7
\\sim C235 \\sim C45A \\sim C203 \\sim C51 \\sim C11A \\sim C1L \\sim C51A
\\sim C7A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C105 \\sim C214 \\sim C23 \\sim C3 \\sim C98 \\sim C170 \\sim C68: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C130 \\sim C226 \\sim C77 \\sim C41 \\sim C195 \\sim C41A \\sim C77A \\sim
C240: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
2A
C157 \\sim C207 \\sim C209 \\sim C223 \\sim C239 \\sim C1P \\sim C1Q \\sim C1R
\\sim C188: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
4. Others
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C206)=Sof(H20Y)=Sof(H)=Sof(HA)=1-FVAR(1)
 Sof(C215)=Sof(H21S)=Sof(H21T)=Sof(H21U)=Sof(C27)=Sof(H27A)=Sof(H27B)=FVAR(1)
 Sof(C230)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C57A)=Sof(H57D)=Sof(H57E)=
 Sof(H57F)=Sof(C13)=Sof(H13J)=Sof(H13K)=Sof(H13L)=1-FVAR(2)
 Sof(C217)=Sof(H21M)=Sof(H21N)=Sof(H21O)=Sof(C227)=Sof(H22O)=Sof(H22P)=
 Sof(H22Q)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(2)
 Sof(C231)=Sof(H23G)=Sof(H23H)=Sof(H23I)=Sof(C1A)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(H1BC)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(3)
 Sof(C115)=Sof(C151)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C107)=Sof(H10J)=
 Sof(H10K)=Sof(H10L)=Sof(C219)=Sof(H21P)=Sof(H21Q)=Sof(H21R)=FVAR(3)
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=1-FVAR(4)
 Sof(C147)=Sof(H14I)=Sof(H14J)=Sof(C103)=Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(4)
 Sof(C232)=Sof(H23J)=Sof(H23K)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=1-FVAR(5)
 Sof(C197)=Sof(H19S)=Sof(H19T)=Sof(H19U)=Sof(C111)=Sof(H11E)=Sof(H11F)=FVAR(5)
 Sof(C233)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=Sof(C53A)=Sof(H53D)=
 Sof(H53E)=Sof(H53F)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(H1HC)=1-FVAR(6)
 Sof(C228)=Sof(C193)=Sof(H19M)=Sof(H19N)=Sof(H19O)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(H53C)=Sof(C213)=Sof(H21J)=Sof(H21K)=Sof(H21L)=FVAR(6)
 Sof(C234)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(H1IC)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=
 Sof(H1JC)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(H1KC)=1-FVAR(7)
 Sof(C165)=Sof(C211)=Sof(H21G)=Sof(H21H)=Sof(H21I)=Sof(C221)=Sof(H22F)=
 Sof(H22G)=Sof(H22H)=Sof(C225)=Sof(H22L)=Sof(H22M)=Sof(H22N)=FVAR(7)
 Sof(H11D)=Sof(C235)=Sof(H235)=Sof(C11A)=Sof(C45A)=Sof(C1L)=Sof(H1LA)=
 Sof(H1LB)=Sof(H1LC)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=Sof(H7AC)=1-FVAR(8)
 Sof(H119)=Sof(C145)=Sof(H145)=Sof(C11)=Sof(C45)=Sof(C203)=Sof(H20M)=Sof(H20N)=
 Sof(H20O)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=FVAR(8)
 Sof(C236)=Sof(H23L)=Sof(H23M)=Sof(H23N)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=
 Sof(H1MC)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(9)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C199)=Sof(H19V)=Sof(H19W)=
 Sof(H19X)=Sof(C101)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(9)
 Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C89A)=Sof(C99A)=Sof(H99D)=
 Sof(H99E)=Sof(H99F)=Sof(C237)=Sof(H23O)=Sof(H23P)=Sof(H23Q)=1-FVAR(10)
 Sof(C89)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(H55C)=Sof(C153)=Sof(H15G)=Sof(H15H)=Sof(H15I)=FVAR(10)
 Sof(C238)=Sof(H23R)=Sof(H23S)=Sof(H23T)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=
 Sof(H1NC)=Sof(C1O)=Sof(H1OA)=Sof(H1OB)=Sof(H1OC)=1-FVAR(11)
 Sof(C181)=Sof(H18G)=Sof(H18H)=Sof(H18I)=Sof(C191)=Sof(H19J)=Sof(H19K)=
 Sof(H19L)=Sof(C113)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(11)
 Sof(C239)=Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(H1PC)=Sof(C1Q)=Sof(H1QA)=Sof(H1QB)=
 Sof(H1QC)=Sof(C1R)=Sof(H1RA)=Sof(H1RB)=Sof(H1RC)=1-FVAR(12)
 Sof(C157)=Sof(C207)=Sof(H20S)=Sof(H20T)=Sof(H20U)=Sof(C209)=Sof(H20V)=
 Sof(H20W)=Sof(H20X)=Sof(C223)=Sof(H22I)=Sof(H22J)=Sof(H22K)=FVAR(12)
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C77A)=Sof(H77D)=Sof(H77E)=
 Sof(H77F)=Sof(C240)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(13)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C195)=Sof(H19P)=Sof(H19Q)=Sof(H19R)=FVAR(13)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C146(H14A,H14B), C224(H22D,H22E), C147(H14I,H14J), C149(H14K,
 H14L), C163(H16J,H16K), C85(H85A,H85B), C111(H11E,H11F), C27(H27A,H27B),
 C27A(H27C,H27D), C1D(H1DA,H1DB), C232(H23J,H23K)
5.b Me refined with riding coordinates:
 C215(H21S,H21T,H21U)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C12(H12), C18(H18), C20(H20), C28(H28), C34(H34), C36(H36), C38(H38),
 C48(H48), C54(H54), C56(H56), C66(H66), C68(H68), C72(H72), C76(H76), C82(H82),
  C84(H84), C86(H86), C90(H90), C92(H92), C96(H96), C100(H100), C116(H116),
 C124(H124), C136(H136), C138(H138), C142(H142), C144(H144), C148(H148),
 C150(H150), C152(H152), C154(H154), C166(H166), C168(H168), C170(H170),
 C174(H174), C184(H184), C194(H194), C119(H119), C119(H11D), C61(H61), C2(H2),
 C145(H145), C235(H235)
5.d Idealised Me refined as rotating group:
 C172(H17A,H17B,H17C), C180(H18A,H18B,H18C), C186(H18D,H18E,H18F), C192(H19A,
 H19B,H19C), C198(H19D,H19E,H19F), C200(H20A,H20B,H20C), C202(H20D,H20E,H20F),
 C208(H20G,H20H,H20I), C216(H21A,H21B,H21C), C220(H22A,H22B,H22C), C117(H11A,
 H11B,H11C), C15(H15A,H15B,H15C), C121(H12A,H12B,H12C), C63(H63A,H63B,H63C),
 C129(H12D,H12E,H12F), C131(H13A,H13B,H13C), C67(H67A,H67B,H67C), C17(H17D,H17E,
 H17F), C137(H13D,H13E,H13F), C69(H69A,H69B,H69C), C139(H13G,H13H,H13I),
 C35(H35A,H35B,H35C), C141(H14C,H14D,H14E), C71(H71A,H71B,H71C), C143(H14F,H14G,
 H14H), C9(H9A,H9B,H9C), C37(H37A,H37B,H37C), C75(H75A,H75B,H75C), C151(H15D,
 H15E,H15F), C19(H19G,H19H,H19I), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C),
 C5(H5A,H5B,H5C), C161(H16A,H16B,H16C), C81(H81A,H81B,H81C), C41(H41A,H41B,
 H41C), C83(H83A,H83B,H83C), C167(H16D,H16E,H16F), C21(H21D,H21E,H21F),
 C169(H16G,H16H,H16I), C171(H17G,H17H,H17I), C43(H43A,H43B,H43C), C173(H17J,
 H17K,H17L), C87(H87A,H87B,H87C), C175(H17M,H17N,H17O), C177(H17P,H17Q,H17R),
 C179(H17S,H17T,H17U), C181(H18G,H18H,H18I), C91(H91A,H91B,H91C), C23(H23A,H23B,
 H23C), C185(H18J,H18K,H18L), C93(H93A,H93B,H93C), C187(H18M,H18N,H18O),
 C47(H47A,H47B,H47C), C189(H18P,H18Q,H18R), C95(H95A,H95B,H95C), C191(H19J,H19K,
 H19L), C3(H3A,H3B,H3C), C193(H19M,H19N,H19O), C97(H97A,H97B,H97C), C195(H19P,
 H19Q,H19R), C49(H49A,H49B,H49C), C197(H19S,H19T,H19U), C99(H99A,H99B,H99C),
 C199(H19V,H19W,H19X), C25(H25A,H25B,H25C), C201(H20J,H20K,H20L), C101(H10A,
 H10B,H10C), C203(H20M,H20N,H20O), C51(H51A,H51B,H51C), C205(H20P,H20Q,H20R),
 C103(H10D,H10E,H10F), C207(H20S,H20T,H20U), C209(H20V,H20W,H20X), C105(H10G,
 H10H,H10I), C211(H21G,H21H,H21I), C53(H53A,H53B,H53C), C213(H21J,H21K,H21L),
 C107(H10J,H10K,H10L), C217(H21M,H21N,H21O), C109(H10M,H10N,H10O), C219(H21P,
 H21Q,H21R), C221(H22F,H22G,H22H), C223(H22I,H22J,H22K), C7(H7A,H7B,H7C),
 C225(H22L,H22M,H22N), C113(H11G,H11H,H11I), C227(H22O,H22P,H22Q), C57(H57A,
 H57B,H57C), C55(H55A,H55B,H55C), C153(H15G,H15H,H15I), C206(H20Y,H,HA),
 C230(H23D,H23E,H23F), C57A(H57D,H57E,H57F), C13(H13J,H13K,H13L), C231(H23G,
 H23H,H23I), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1E(H1EA,H1EB,H1EC),
 C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB,H1GC), C53A(H53D,H53E,H53F), C1H(H1HA,H1HB,
 H1HC), C1I(H1IA,H1IB,H1IC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,H1KC), C1L(H1LA,
 H1LB,H1LC), C51A(H51D,H51E,H51F), C7A(H7AA,H7AB,H7AC), C236(H23L,H23M,H23N),
 C1M(H1MA,H1MB,H1MC), C37A(H37D,H37E,H37F), C55A(H55D,H55E,H55F), C99A(H99D,
 H99E,H99F), C237(H23O,H23P,H23Q), C238(H23R,H23S,H23T), C1N(H1NA,H1NB,H1NC),
 C1O(H1OA,H1OB,H1OC), C1P(H1PA,H1PB,H1PC), C1Q(H1QA,H1QB,H1QC), C1R(H1RA,H1RB,
 H1RC), C41A(H41D,H41E,H41F), C77A(H77D,H77E,H77F), C240(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.70667(2) 0.40324(2) 0.71098(2) 0.02920(7) Uani 1 1 d . U . . .
Eu2 Eu 0.36118(2) 0.16420(2) 0.76110(2) 0.03346(7) Uani 1 1 d . U . . .
Ti1 Ti 0.56352(3) 0.42105(3) 0.75458(2) 0.03005(14) Uani 1 1 d . U . . .
Ti4 Ti 0.67401(4) 0.54385(3) 0.69993(2) 0.03390(15) Uani 1 1 d . U . . .
Ti6 Ti 0.40997(4) 0.32109(3) 0.74492(2) 0.03272(15) Uani 1 1 d . U . . .
Ti7 Ti 0.54637(4) 0.25849(3) 0.73586(2) 0.03140(14) Uani 1 1 d . U . . .
Ti2 Ti 0.27134(4) 0.25430(4) 0.80972(3) 0.03869(16) Uani 1 1 d . U . . .
Ti5 Ti 0.84527(4) 0.54313(3) 0.70488(3) 0.03768(16) Uani 1 1 d . U . . .
Ti3 Ti 0.19445(4) 0.08771(4) 0.78948(3) 0.04513(19) Uani 1 1 d . U . . .
Cl1 Cl 1.08190(12) 0.52997(13) 0.66058(9) 0.1091(7) Uani 1 1 d . U . . .
Cl4 Cl 1.04236(19) 0.61686(12) 0.60875(9) 0.1336(11) Uani 1 1 d . U . . .
O1 O 0.48289(14) 0.37507(13) 0.78960(9) 0.0327(6) Uani 1 1 d . U . . .
O4 O 0.47955(15) 0.38796(13) 0.71356(9) 0.0344(6) Uani 1 1 d D U . . .
O6 O 0.62452(14) 0.44631(13) 0.81031(9) 0.0335(6) Uani 1 1 d . U . . .
O8 O 0.62491(14) 0.46077(12) 0.71936(9) 0.0328(5) Uani 1 1 d . U . . .
O10 O 0.20477(15) 0.23379(14) 0.75323(11) 0.0411(7) Uani 1 1 d . U . . .
O12 O 0.83430(16) 0.59698(15) 0.75899(10) 0.0428(7) Uani 1 1 d . U . . .
O14 O 0.54283(15) 0.50573(13) 0.76959(10) 0.0372(6) Uani 1 1 d . U . . .
O16 O 0.35188(15) 0.28796(13) 0.68850(10) 0.0373(6) Uani 1 1 d . U . . .
O18 O 0.54247(16) 0.24945(14) 0.67204(10) 0.0404(6) Uani 1 1 d . U . . .
O20 O 0.27470(16) 0.34702(14) 0.79870(11) 0.0432(7) Uani 1 1 d . U . . .
O22 O 0.74356(15) 0.50923(12) 0.69181(9) 0.0348(6) Uani 1 1 d . U . . .
O24 O 0.35229(14) 0.26967(13) 0.77726(10) 0.0358(6) Uani 1 1 d . U . . .
O26 O 0.26991(15) 0.16996(14) 0.80428(10) 0.0402(6) Uani 1 1 d . U . . .
O28 O 0.85153(17) 0.49892(14) 0.64810(10) 0.0430(7) Uani 1 1 d . U . . .
O30 O 0.59095(14) 0.34561(13) 0.74279(9) 0.0323(5) Uani 1 1 d . U . . .
O32 O 0.35244(17) 0.08273(15) 0.80737(11) 0.0453(7) Uani 1 1 d . U . . .
O34 O 0.72323(15) 0.43828(14) 0.78550(9) 0.0362(6) Uani 1 1 d . U . . .
O36 O 0.71943(15) 0.58015(13) 0.76347(10) 0.0394(6) Uani 1 1 d . U . . .
O38 O 0.84033(17) 0.62100(14) 0.67382(11) 0.0453(7) Uani 1 1 d . U . . .
O40 O 0.30919(15) 0.18159(14) 0.69452(10) 0.0388(6) Uani 1 1 d . U . . .
O42 O 0.93943(17) 0.58096(16) 0.71709(12) 0.0492(8) Uani 1 1 d . U . . .
O43 O 0.63935(16) 0.23959(15) 0.73383(11) 0.0425(7) Uani 1 1 d . U . . .
O11 O 0.13933(17) 0.12936(15) 0.75243(12) 0.0490(8) Uani 1 1 d . U . . .
O23 O 0.62760(16) 0.33549(15) 0.65499(10) 0.0423(7) Uani 1 1 d . U . . .
O3 O 0.45485(15) 0.25775(13) 0.73546(9) 0.0344(6) Uani 1 1 d . U . . .
O25 O 0.59721(16) 0.57458(14) 0.72434(10) 0.0392(6) Uani 1 1 d . U . . .
O13 O 0.45161(16) 0.20560(15) 0.81790(10) 0.0411(6) Uani 1 1 d . U . . .
O27 O 0.74204(16) 0.31973(14) 0.73312(10) 0.0395(6) Uani 1 1 d . U . . .
O7 O 0.39478(17) 0.09197(15) 0.71340(11) 0.0478(7) Uani 1 1 d . U . . .
O29 O 0.73759(17) 0.63284(14) 0.68794(11) 0.0444(7) Uani 1 1 d . U . . .
O15 O 0.35373(15) 0.38327(14) 0.75202(10) 0.0401(6) Uani 1 1 d . U . . .
O31 O 0.63224(18) 0.52711(15) 0.64618(10) 0.0446(7) Uani 1 1 d . U . . .
O2 O 0.77249(16) 0.39851(14) 0.64847(10) 0.0406(6) Uani 1 1 d . U . . .
O33 O 0.83167(16) 0.46764(14) 0.73136(10) 0.0396(6) Uani 1 1 d . U . . .
O17 O 0.55997(15) 0.25295(13) 0.79797(9) 0.0372(6) Uani 1 1 d . U . . .
O35 O 0.17760(16) 0.22744(16) 0.83650(11) 0.0470(7) Uani 1 1 d . U . . .
O9 O 0.14572(17) 0.12026(17) 0.83929(12) 0.0512(8) Uani 1 1 d . U . . .
O37 O 0.50448(18) 0.15804(14) 0.72966(11) 0.0445(7) Uani 1 1 d . U . . .
O19 O 0.31548(18) 0.28479(17) 0.86244(11) 0.0500(7) Uani 1 1 d D U . . .
O39 O 0.24524(17) 0.07480(15) 0.74331(11) 0.0469(7) Uani 1 1 d . U . . .
O5 O 0.24428(17) 0.04815(15) 0.83028(12) 0.0486(8) Uani 1 1 d . U . . .
O41 O 0.11887(19) 0.01218(17) 0.77994(14) 0.0601(9) Uani 1 1 d D U . . .
C1 C 0.8169(2) 0.2423(2) 0.76330(15) 0.0388(9) Uani 1 1 d . U . . .
H1 H 0.842604 0.286427 0.760807 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4843(2) 0.3700(2) 0.83505(13) 0.0369(9) Uani 1 1 d . U . . .
H4A H 0.530056 0.366600 0.845642 0.044 Uiso 1 1 calc R U . . .
H4B H 0.446289 0.330205 0.840257 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8525(3) 0.2025(2) 0.77621(16) 0.0444(10) Uani 1 1 d . U . . .
C8 C 0.7832(2) 0.6049(2) 0.77759(15) 0.0382(9) Uani 1 1 d . U . . .
C10 C 0.7967(3) 0.6499(2) 0.67229(15) 0.0429(10) Uani 1 1 d . U . . .
C12 C 0.7051(2) 0.1546(2) 0.75766(14) 0.0387(9) Uani 1 1 d . U . . .
H12 H 0.655146 0.139348 0.751904 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5505(2) 0.2267(2) 0.86862(14) 0.0393(9) Uani 1 1 d . U . . .
C16 C 0.8157(3) 0.7102(2) 0.65032(16) 0.0451(10) Uani 1 1 d . U . . .
C18 C 0.8122(3) 0.1374(2) 0.77937(16) 0.0456(10) Uani 1 1 d . U . . .
H18 H 0.835861 0.109234 0.788374 0.055 Uiso 1 1 calc R U . . .
C20 C 0.8466(3) 0.4753(2) 0.56000(16) 0.0458(10) Uani 1 1 d . U . . .
H20 H 0.850054 0.517899 0.571867 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5169(2) 0.2277(2) 0.82537(14) 0.0380(9) Uani 1 1 d . U . . .
C24 C 0.6888(2) 0.44762(19) 0.81558(13) 0.0328(8) Uani 1 1 d . U . . .
C26 C 0.1528(2) 0.1836(2) 0.73858(16) 0.0397(9) Uani 1 1 d . U . . .
C28 C 0.0959(3) 0.2419(3) 0.90237(17) 0.0541(12) Uani 1 1 d . U . . .
H28 H 0.130630 0.279753 0.895353 0.065 Uiso 1 1 calc R U . . .
C30 C 0.5347(2) 0.6103(2) 0.77699(16) 0.0417(9) Uani 1 1 d . U . . .
C32 C 0.8583(3) 0.4641(3) 0.51735(16) 0.0491(11) Uani 1 1 d . U . . .
C34 C 0.1179(2) 0.2471(2) 0.68583(16) 0.0431(10) Uani 1 1 d . U . . .
H34 H 0.159485 0.282715 0.695860 0.052 Uiso 1 1 calc R U . . .
C36 C 0.2215(2) 0.4466(2) 0.78977(19) 0.0502(11) Uani 1 1 d . U . . .
H36 H 0.202833 0.416816 0.809518 0.060 Uiso 1 1 calc R U . . .
C38 C 0.8817(3) 0.7320(2) 0.63525(17) 0.0521(12) Uani 1 1 d . U . . .
H38 H 0.913007 0.708108 0.638016 0.062 Uiso 1 1 calc R U . . .
C40 C 0.3150(2) 0.2285(2) 0.67417(14) 0.0362(8) Uani 1 1 d . U . . .
C42 C 0.5605(2) 0.56011(19) 0.75577(14) 0.0357(8) Uani 1 1 d . U . . .
C44 C 0.1039(2) 0.1888(2) 0.70335(15) 0.0412(9) Uani 1 1 d . U . . .
C46 C 0.8298(2) 0.4254(2) 0.58559(14) 0.0408(9) Uani 1 1 d . U . . .
C48 C 0.6231(3) 0.2378(2) 0.87400(15) 0.0446(10) Uani 1 1 d . U . . .
H48 H 0.650762 0.247409 0.850590 0.054 Uiso 1 1 calc R U . . .
C50 C 0.8012(3) 0.6486(2) 0.81922(16) 0.0460(10) Uani 1 1 d . U . . .
C52 C 0.4591(2) 0.1091(2) 0.70768(14) 0.0368(8) Uani 1 1 d . U . . .
C54 C 0.4943(3) 0.2217(3) 0.51515(16) 0.0499(11) Uani 1 1 d . U . . .
H54 H 0.475602 0.207808 0.486043 0.060 Uiso 1 1 calc R U . . .
C56 C 0.2261(2) 0.1592(2) 0.61528(15) 0.0435(10) Uani 1 1 d . U . . .
H56 H 0.214076 0.125712 0.633244 0.052 Uiso 1 1 calc R U . . .
C58 C 0.7231(2) 0.4609(2) 0.86001(14) 0.0409(9) Uani 1 1 d . U . . .
C60 C 0.3028(2) 0.3857(2) 0.77281(16) 0.0412(9) Uani 1 1 d . U . . .
C62 C 0.8156(2) 0.4409(2) 0.63028(15) 0.0397(9) Uani 1 1 d . U . . .
C64 C 0.1421(2) 0.1761(3) 0.85055(17) 0.0485(11) Uani 1 1 d . U . . .
C66 C 0.8254(2) 0.3631(2) 0.56901(15) 0.0421(10) Uani 1 1 d . U . . .
H66 H 0.812038 0.329041 0.586486 0.050 Uiso 1 1 calc R U . . .
C68 C 0.6840(3) 0.4581(2) 0.89531(15) 0.0445(9) Uani 1 1 d . U . . .
H68 H 0.634638 0.449691 0.891003 0.053 Uiso 1 1 calc R U . . .
C70 C 0.2782(2) 0.2186(2) 0.63000(14) 0.0382(9) Uani 1 1 d . U . . .
C72 C 0.4897(2) 0.5957(2) 0.80894(16) 0.0444(10) Uani 1 1 d . U . . .
H72 H 0.475153 0.553281 0.817287 0.053 Uiso 1 1 calc R U . . .
C74 C 0.7437(2) 0.21921(19) 0.75380(14) 0.0362(8) Uani 1 1 d . U . . .
C76 C 0.5489(2) 0.0955(2) 0.66049(16) 0.0440(10) Uani 1 1 d . U . . .
H76 H 0.579304 0.137579 0.672489 0.053 Uiso 1 1 calc R U . . .
C78 C 0.7390(3) 0.1125(2) 0.76982(16) 0.0439(10) Uani 1 1 d . U . . .
C80 C 0.0708(3) 0.2532(2) 0.65363(16) 0.0468(10) Uani 1 1 d . U . . .
C82 C 0.0100(3) 0.1998(3) 0.64046(18) 0.0556(12) Uani 1 1 d . U . . .
H82 H -0.022286 0.203697 0.618534 0.067 Uiso 1 1 calc R U . . .
C84 C 0.2130(3) 0.1981(2) 0.54802(16) 0.0476(10) Uani 1 1 d . U . . .
H84 H 0.190765 0.190751 0.519621 0.057 Uiso 1 1 calc R U . . .
C86 C 0.4038(3) 0.0199(2) 0.86619(17) 0.0496(10) Uani 1 1 d . U . . .
H86 H 0.436568 0.053797 0.854009 0.060 Uiso 1 1 calc R U . . .
C88 C 0.5481(2) 0.2625(2) 0.59924(14) 0.0409(9) Uani 1 1 d . U . . .
C90 C 0.4928(3) 0.2040(2) 0.58845(16) 0.0477(11) Uani 1 1 d . U . . .
H90 H 0.473471 0.178478 0.610270 0.057 Uiso 1 1 calc R U . . .
C92 C 0.5087(3) 0.2127(2) 0.90212(15) 0.0441(10) Uani 1 1 d . U . . .
H92 H 0.459505 0.205192 0.897704 0.053 Uiso 1 1 calc R U . . .
C94 C -0.0062(3) 0.1409(3) 0.65770(19) 0.0554(12) Uani 1 1 d . U . . .
C96 C 0.7482(3) 0.6518(3) 0.84383(17) 0.0562(12) Uani 1 1 d . U . . .
H96 H 0.701039 0.623887 0.835469 0.067 Uiso 1 1 calc R U . . .
C98 C 0.7167(3) 0.4676(3) 0.93676(17) 0.0557(10) Uani 1 1 d . U . . .
C100 C 0.4388(3) 0.0077(2) 0.65842(19) 0.0527(12) Uani 1 1 d . U . . .
H100 H 0.393693 -0.009193 0.668551 0.063 Uiso 1 1 calc R U . . .
C102 C 0.5503(3) 0.2814(3) 0.52509(16) 0.0502(11) Uani 1 1 d . U . . .
C104 C 0.7060(2) 0.26333(19) 0.73951(13) 0.0340(8) Uani 1 1 d . U . . .
C106 C 0.9020(3) 0.7887(2) 0.61614(18) 0.0547(12) Uani 1 1 d . U . . .
C108 C 0.4654(3) 0.1825(2) 0.54570(16) 0.0482(10) Uani 1 1 d . U . . .
C110 C 0.9326(3) 0.2289(3) 0.78751(18) 0.0521(11) Uani 1 1 d . U . . .
C112 C 0.5752(2) 0.2851(2) 0.64510(14) 0.0389(9) Uani 1 1 d . U . . .
C114 C 0.0924(3) 0.1820(3) 0.88289(18) 0.0523(11) Uani 1 1 d . U . . .
C116 C 0.5765(2) 0.3005(2) 0.56806(15) 0.0438(10) Uani 1 1 d . U . . .
H116 H 0.614492 0.340175 0.576001 0.053 Uiso 1 1 calc R U . . .
C118 C 0.8697(3) 0.5174(3) 0.48770(18) 0.0606(13) Uani 1 1 d . U . . .
C120 C 0.2746(2) 0.4396(2) 0.76636(17) 0.0448(10) Uani 1 1 d . U . . .
C122 C 0.4830(2) 0.0696(2) 0.67467(15) 0.0407(9) Uani 1 1 d . U . . .
C124 C 0.2981(2) 0.2671(2) 0.60347(15) 0.0405(9) Uani 1 1 d . U . . .
H124 H 0.334288 0.307154 0.613797 0.049 Uiso 1 1 calc R U . . .
C126 C 0.3090(2) 0.0505(2) 0.82989(17) 0.0446(10) Uani 1 1 d . U . . .
C128 C 0.2654(3) 0.2577(2) 0.56160(15) 0.0435(10) Uani 1 1 d . U . . .
C130 C 0.8400(3) 0.3498(2) 0.52754(16) 0.0497(10) Uani 1 1 d . U . . .
C132 C 0.1915(3) 0.1489(2) 0.57382(17) 0.0476(10) Uani 1 1 d . U . . .
C134 C 0.5708(3) 0.0598(3) 0.62871(17) 0.0531(11) Uani 1 1 d . U . . .
C136 C 0.8532(3) 0.8211(2) 0.61195(18) 0.0573(13) Uani 1 1 d . U . . .
H136 H 0.866197 0.859678 0.598604 0.069 Uiso 1 1 calc R U . . .
C138 C 0.7952(3) 0.4744(3) 0.86588(16) 0.0492(11) Uani 1 1 d . U . . .
H138 H 0.821427 0.477232 0.841639 0.059 Uiso 1 1 calc R U . . .
C140 C 0.5396(3) 0.2095(3) 0.94267(16) 0.0539(12) Uani 1 1 d . U . . .
C142 C 0.0401(3) 0.1249(3) 0.89174(19) 0.0597(13) Uani 1 1 d . U . . .
H142 H 0.037751 0.083598 0.878073 0.072 Uiso 1 1 calc R U . . .
C144 C 0.7685(3) 0.7429(2) 0.64572(15) 0.0441(10) Uani 1 1 d . U . . .
H144 H 0.723320 0.726545 0.655884 0.053 Uiso 1 1 calc R U . . .
C146 C 0.8836(2) 0.4464(2) 0.75227(17) 0.0464(10) Uani 1 1 d . U . . .
H14A H 0.861430 0.416632 0.772993 0.056 Uiso 1 1 calc R U . . .
H14B H 0.921136 0.484382 0.768360 0.056 Uiso 1 1 calc R U . . .
C148 C 0.5559(3) 0.6717(2) 0.7637(2) 0.0597(14) Uani 1 1 d . U . . .
H148 H 0.587243 0.681218 0.742045 0.072 Uiso 1 1 calc R U . . .
C150 C 0.6114(3) 0.2209(3) 0.94767(17) 0.0550(12) Uani 1 1 d . U . . .
H150 H 0.632455 0.219323 0.975145 0.066 Uiso 1 1 calc R U . . .
C152 C 0.2231(3) 0.5382(3) 0.7550(2) 0.0692(15) Uani 1 1 d . U . . .
H152 H 0.204825 0.572173 0.750790 0.083 Uiso 1 1 calc R U . . .
C154 C 0.0422(3) 0.1365(2) 0.68958(17) 0.0493(11) Uani 1 1 d . U . . .
H154 H 0.033235 0.097348 0.702153 0.059 Uiso 1 1 calc R U . . .
C156 C 0.3331(3) 0.0103(2) 0.85927(17) 0.0502(11) Uani 1 1 d D U . . .
C158 C 0.1946(3) 0.4971(3) 0.7848(2) 0.0659(14) Uani 1 1 d . U . . .
C160 C 0.4055(3) 0.1165(3) 0.53352(18) 0.0571(12) Uani 1 1 d D U . . .
C162 C 0.4285(3) -0.0189(3) 0.89053(18) 0.0559(11) Uani 1 1 d . U . . .
C164 C 0.7862(3) 0.7994(2) 0.62639(16) 0.0490(11) Uani 1 1 d . U . . .
C166 C 0.8327(4) 0.7365(3) 0.8921(2) 0.0745(16) Uani 1 1 d . U . . .
H166 H 0.843271 0.766802 0.917394 0.089 Uiso 1 1 calc R U . . .
C168 C 0.3032(3) 0.4826(2) 0.73787(17) 0.0505(11) Uani 1 1 d . U . . .
H168 H 0.341094 0.478187 0.722818 0.061 Uiso 1 1 calc R U . . .
C170 C 0.7893(3) 0.4802(3) 0.94130(18) 0.0602(12) Uani 1 1 d . U . . .
H170 H 0.812249 0.486594 0.969446 0.072 Uiso 1 1 calc R U . . .
C172 C 0.9155(3) 0.4118(3) 0.7199(2) 0.0598(14) Uani 1 1 d . U . . .
H17A H 0.952214 0.399245 0.734573 0.090 Uiso 1 1 calc R U . . .
H17B H 0.936196 0.440947 0.698913 0.090 Uiso 1 1 calc R U . . .
H17C H 0.878659 0.372883 0.705090 0.090 Uiso 1 1 calc R U . . .
C174 C 0.8550(3) 0.4006(3) 0.50194(16) 0.0490(11) Uani 1 1 d . U . . .
H174 H 0.863146 0.391766 0.472948 0.059 Uiso 1 1 calc R U . . .
C176 C 0.1321(3) 0.0847(3) 0.55662(19) 0.0596(13) Uani 1 1 d . U . . .
C178 C 0.0839(3) 0.3151(3) 0.63252(19) 0.0578(13) Uani 1 1 d . U . . .
C180 C 0.0212(4) 0.3402(3) 0.6387(2) 0.0734(17) Uani 1 1 d . U . . .
H18A H -0.023243 0.305325 0.628270 0.110 Uiso 1 1 calc R U . . .
H18B H 0.026379 0.377194 0.622616 0.110 Uiso 1 1 calc R U . . .
H18C H 0.020765 0.354037 0.669268 0.110 Uiso 1 1 calc R U . . .
C182 C 0.6545(3) 0.2347(3) 0.91434(16) 0.0515(11) Uani 1 1 d D U . . .
C184 C 0.5255(4) -0.0024(3) 0.6135(2) 0.0704(17) Uani 1 1 d . U . . .
H184 H 0.540487 -0.027563 0.592255 0.084 Uiso 1 1 calc R U . . .
C186 C 0.0869(4) 0.2984(3) 0.5848(2) 0.0677(15) Uani 1 1 d . U . . .
H18D H 0.125870 0.281778 0.580508 0.102 Uiso 1 1 calc R U . . .
H18E H 0.094545 0.337571 0.570577 0.102 Uiso 1 1 calc R U . . .
H18F H 0.042362 0.265213 0.572479 0.102 Uiso 1 1 calc R U . . .
C188 C 0.4595(4) -0.0299(3) 0.6275(2) 0.0760(15) Uani 1 1 d D U . . .
C190 C 0.2769(3) 0.5326(3) 0.7309(2) 0.0621(13) Uani 1 1 d . U . . .
C192 C 0.2425(4) 0.2964(3) 0.49049(19) 0.0693(16) Uani 1 1 d . U . . .
H19A H 0.241544 0.255100 0.475058 0.104 Uiso 1 1 calc R U . . .
H19B H 0.260350 0.331310 0.472636 0.104 Uiso 1 1 calc R U . . .
H19C H 0.194647 0.293314 0.496979 0.104 Uiso 1 1 calc R U . . .
C194 C 0.8706(3) 0.6888(3) 0.83104(18) 0.0561(13) Uani 1 1 d . U . . .
H194 H 0.906904 0.685260 0.814097 0.067 Uiso 1 1 calc R U . . .
C196 C 0.7635(4) 0.6960(4) 0.8811(2) 0.0728(16) Uani 1 1 d D U . . .
C198 C 0.4745(3) 0.4285(3) 0.85869(17) 0.0551(12) Uani 1 1 d . U . . .
H19D H 0.477588 0.425626 0.889556 0.083 Uiso 1 1 calc R U . . .
H19E H 0.428060 0.430296 0.849261 0.083 Uiso 1 1 calc R U . . .
H19F H 0.511336 0.467815 0.852718 0.083 Uiso 1 1 calc R U . . .
C200 C 0.9681(3) 0.2589(3) 0.7494(2) 0.0582(13) Uani 1 1 d . U . . .
H20A H 0.956654 0.298149 0.745463 0.087 Uiso 1 1 calc R U . . .
H20B H 0.951087 0.227496 0.723461 0.087 Uiso 1 1 calc R U . . .
H20C H 1.019351 0.270350 0.754931 0.087 Uiso 1 1 calc R U . . .
C202 C 0.3661(4) 0.3188(3) 0.5227(2) 0.0733(17) Uani 1 1 d . U . . .
H20D H 0.397436 0.332732 0.549467 0.110 Uiso 1 1 calc R U . . .
H20E H 0.381732 0.351375 0.502978 0.110 Uiso 1 1 calc R U . . .
H20F H 0.367641 0.276967 0.509514 0.110 Uiso 1 1 calc R U . . .
C204 C -0.0752(3) 0.0829(3) 0.6437(2) 0.0707(16) Uani 1 1 d . U . . .
C208 C 0.1483(4) 0.0545(3) 0.5140(2) 0.0762(18) Uani 1 1 d . U . . .
H20G H 0.148187 0.082899 0.491943 0.114 Uiso 1 1 calc R U . . .
H20H H 0.112240 0.011787 0.505253 0.114 Uiso 1 1 calc R U . . .
H20I H 0.194749 0.049578 0.517800 0.114 Uiso 1 1 calc R U . . .
C210 C -0.0080(3) 0.1299(4) 0.9207(2) 0.0711(15) Uani 1 1 d D U . . .
C212 C 0.4658(3) 0.6427(2) 0.8288(2) 0.0563(13) Uani 1 1 d D U . . .
C214 C 0.6745(4) 0.4610(4) 0.97613(19) 0.0699(13) Uani 1 1 d . U . . .
C216 C 0.7532(4) 0.8863(3) 0.5911(2) 0.0706(17) Uani 1 1 d . U . . .
H21A H 0.800207 0.918211 0.600075 0.106 Uiso 1 1 calc R U . . .
H21B H 0.718446 0.908715 0.590084 0.106 Uiso 1 1 calc R U . . .
H21C H 0.752976 0.863765 0.562639 0.106 Uiso 1 1 calc R U . . .
C218 C 0.6985(3) 0.0412(2) 0.77395(19) 0.0551(12) Uani 1 1 d . U . . .
C220 C 0.6866(3) 0.1541(4) 0.6329(2) 0.087(2) Uani 1 1 d . U . . .
H22A H 0.659424 0.183799 0.632732 0.130 Uiso 1 1 calc R U . . .
H22B H 0.729244 0.171555 0.618395 0.130 Uiso 1 1 calc R U . . .
H22C H 0.699848 0.149655 0.662554 0.130 Uiso 1 1 calc R U . . .
C222 C 0.6421(3) 0.0882(3) 0.6096(2) 0.0686(15) Uani 1 1 d . U . . .
C224 C 0.9951(3) 0.6322(3) 0.7412(2) 0.0777(18) Uani 1 1 d . U . . .
H22D H 1.039783 0.623250 0.738590 0.093 Uiso 1 1 calc R U . . .
H22E H 0.986341 0.633756 0.771796 0.093 Uiso 1 1 calc R U . . .
C226 C 0.8419(3) 0.2829(3) 0.50954(19) 0.0626(11) Uani 1 1 d D U . . .
C228 C 0.7331(6) 0.2426(7) 0.9229(5) 0.062(3) Uani 0.552(12) 1 d D U P A 1
C229 C 0.4923(3) 0.1966(3) 0.98011(17) 0.0660(15) Uani 1 1 d . U . . .
C115 C 0.4218(8) 0.6235(8) 0.8679(5) 0.062(3) Uani 0.527(16) 1 d D U P B 1
C29 C 0.2907(3) 0.3115(3) 0.53227(17) 0.0513(11) Uani 1 1 d . U . . .
C117 C 0.5320(4) 0.1861(4) 1.0204(2) 0.0761(17) Uani 1 1 d . U . . .
H11A H 0.548446 0.149318 1.013685 0.114 Uiso 1 1 calc R U . . .
H11B H 0.500251 0.177037 1.043141 0.114 Uiso 1 1 calc R U . . .
H11C H 0.572557 0.225441 1.030159 0.114 Uiso 1 1 calc R U . . .
C59 C 0.7344(3) 0.8373(3) 0.62305(19) 0.0585(13) Uani 1 1 d . U . . .
C119 C 0.3795(4) -0.0676(3) 0.9077(2) 0.0787(17) Uani 1 1 d D U . . .
H119 H 0.394997 -0.087361 0.929908 0.094 Uiso 0.639(7) 1 calc R U P C 1
H11D H 0.389297 -0.105021 0.914645 0.094 Uiso 0.361(7) 1 calc R U P C 2
C15 C 0.6594(4) 0.7903(3) 0.6083(3) 0.0791(19) Uani 1 1 d . U . . .
H15A H 0.659393 0.765299 0.580728 0.119 Uiso 1 1 calc R U . . .
H15B H 0.627398 0.815229 0.605006 0.119 Uiso 1 1 calc R U . . .
H15C H 0.643447 0.760585 0.629691 0.119 Uiso 1 1 calc R U . . .
C121 C 0.0645(3) 0.1001(4) 0.5485(2) 0.0772(18) Uani 1 1 d . U . . .
H12A H 0.051341 0.116242 0.575687 0.116 Uiso 1 1 calc R U . . .
H12B H 0.026601 0.060520 0.535499 0.116 Uiso 1 1 calc R U . . .
H12C H 0.072109 0.133302 0.528965 0.116 Uiso 1 1 calc R U . . .
C61 C -0.0017(3) 0.1914(4) 0.9403(2) 0.0713(15) Uani 1 1 d . U . . .
H61 H -0.034213 0.194834 0.960285 0.086 Uiso 1 1 calc R U . . .
C123 C 0.8301(3) 0.4840(3) 0.90692(17) 0.0609(14) Uani 1 1 d . U . . .
C31 C 0.8871(4) 0.7345(3) 0.8679(2) 0.0745(17) Uani 1 1 d . U . . .
C125 C 0.0497(3) 0.2483(4) 0.93218(19) 0.0648(13) Uani 1 1 d . U . . .
C63 C 0.9498(4) 0.2805(4) 0.8266(2) 0.0807(19) Uani 1 1 d . U . . .
H63A H 1.000840 0.297225 0.834519 0.121 Uiso 1 1 calc R U . . .
H63B H 0.925729 0.261189 0.850619 0.121 Uiso 1 1 calc R U . . .
H63C H 0.933730 0.316257 0.819709 0.121 Uiso 1 1 calc R U . . .
C127 C 0.0573(3) 0.3144(4) 0.9563(2) 0.0754(16) Uani 1 1 d . U . . .
C2 C 0.4879(4) 0.7038(3) 0.8156(3) 0.0757(19) Uani 1 1 d . U . . .
H2 H 0.473165 0.736681 0.829796 0.091 Uiso 1 1 calc R U . . .
C129 C 0.9633(3) 0.1765(3) 0.7978(2) 0.0701(16) Uani 1 1 d . U . . .
H12D H 0.950761 0.141877 0.773583 0.105 Uiso 1 1 calc R U . . .
H12E H 0.944086 0.158353 0.823469 0.105 Uiso 1 1 calc R U . . .
H12F H 1.014789 0.195687 0.803114 0.105 Uiso 1 1 calc R U . . .
C65 C 0.9761(4) 0.8169(3) 0.6010(3) 0.0783(19) Uani 1 1 d . U . . .
C131 C 0.2908(3) 0.3761(3) 0.55537(19) 0.0622(14) Uani 1 1 d . U . . .
H13A H 0.243024 0.371902 0.562531 0.093 Uiso 1 1 calc R U . . .
H13B H 0.306492 0.410093 0.536643 0.093 Uiso 1 1 calc R U . . .
H13C H 0.322983 0.387675 0.581740 0.093 Uiso 1 1 calc R U . . .
C33 C 0.5805(3) 0.3238(3) 0.49069(17) 0.0634(14) Uani 1 1 d . U . . .
C133 C 0.5076(4) -0.0090(4) 0.8987(2) 0.0774(18) Uani 1 1 d . U . . .
C67 C 0.1163(4) 0.3293(5) 0.9952(2) 0.091(2) Uani 1 1 d . U . . .
H67A H 0.123573 0.372258 1.010741 0.137 Uiso 1 1 calc R U . . .
H67B H 0.160579 0.328517 0.984283 0.137 Uiso 1 1 calc R U . . .
H67C H 0.101297 0.296179 1.014641 0.137 Uiso 1 1 calc R U . . .
C135 C 0.5308(4) 0.7195(3) 0.7823(3) 0.0775(19) Uani 1 1 d . U . . .
C17 C 0.8096(5) 0.4960(4) 0.4522(3) 0.098(2) Uani 1 1 d . U . . .
H17D H 0.816240 0.529729 0.433143 0.147 Uiso 1 1 calc R U . . .
H17E H 0.764726 0.488896 0.464729 0.147 Uiso 1 1 calc R U . . .
H17F H 0.808878 0.455407 0.435758 0.147 Uiso 1 1 calc R U . . .
C137 C 0.1520(4) 0.3674(3) 0.6511(2) 0.0737(17) Uani 1 1 d . U . . .
H13D H 0.150242 0.378282 0.681836 0.111 Uiso 1 1 calc R U . . .
H13E H 0.158547 0.406177 0.636672 0.111 Uiso 1 1 calc R U . . .
H13F H 0.191580 0.351563 0.646785 0.111 Uiso 1 1 calc R U . . .
C69 C 0.1217(4) 0.0346(3) 0.5883(3) 0.088(2) Uani 1 1 d . U . . .
H69A H 0.166656 0.028401 0.595712 0.132 Uiso 1 1 calc R U . . .
H69B H 0.086917 -0.006789 0.575135 0.132 Uiso 1 1 calc R U . . .
H69C H 0.104690 0.050209 0.614320 0.132 Uiso 1 1 calc R U . . .
C139 C 0.4277(4) 0.1349(5) 0.9671(2) 0.096(2) Uani 1 1 d . U . . .
H13G H 0.397759 0.142314 0.943936 0.143 Uiso 1 1 calc R U . . .
H13H H 0.400811 0.124405 0.991875 0.143 Uiso 1 1 calc R U . . .
H13I H 0.443431 0.098613 0.957212 0.143 Uiso 1 1 calc R U . . .
C35 C -0.1218(4) 0.0757(5) 0.6772(3) 0.100(3) Uani 1 1 d . U . . .
H35A H -0.098247 0.068692 0.703430 0.150 Uiso 1 1 calc R U . . .
H35B H -0.164833 0.038376 0.668243 0.150 Uiso 1 1 calc R U . . .
H35C H -0.134161 0.115209 0.682645 0.150 Uiso 1 1 calc R U . . .
C141 C 1.0185(5) 0.8757(5) 0.6348(3) 0.104(2) Uani 1 1 d . U . . .
H14C H 0.997039 0.909735 0.634515 0.157 Uiso 1 1 calc R U . . .
H14D H 1.067399 0.892923 0.627794 0.157 Uiso 1 1 calc R U . . .
H14E H 1.017877 0.861534 0.663350 0.157 Uiso 1 1 calc R U . . .
C71 C 0.6198(4) 0.0225(3) 0.7618(3) 0.0818(19) Uani 1 1 d . U . . .
H71A H 0.599818 0.046497 0.782299 0.123 Uiso 1 1 calc R U . . .
H71B H 0.597113 -0.024272 0.762241 0.123 Uiso 1 1 calc R U . . .
H71C H 0.611668 0.033330 0.732900 0.123 Uiso 1 1 calc R U . . .
C143 C 0.5558(4) 0.0553(4) 0.8830(3) 0.091(2) Uani 1 1 d . U . . .
H14F H 0.548874 0.092875 0.899177 0.136 Uiso 1 1 calc R U . . .
H14G H 0.543042 0.054575 0.852365 0.136 Uiso 1 1 calc R U . . .
H14H H 0.605330 0.058490 0.887606 0.136 Uiso 1 1 calc R U . . .
C9 C -0.1091(4) 0.0880(4) 0.6009(2) 0.0833(19) Uani 1 1 d . U . . .
H9A H -0.127592 0.124145 0.603758 0.125 Uiso 1 1 calc R U . . .
H9B H -0.147811 0.047408 0.590900 0.125 Uiso 1 1 calc R U . . .
H9C H -0.073922 0.095912 0.580034 0.125 Uiso 1 1 calc R U . . .
C145 C 0.2844(5) -0.0456(5) 0.8720(4) 0.064(2) Uani 0.639(7) 1 d D U P C 1
H145 H 0.235201 -0.054074 0.866061 0.076 Uiso 0.639(7) 1 calc R U P C 1
C73 C 0.3086(4) 0.5797(3) 0.6981(2) 0.0723(16) Uani 1 1 d . U . . .
C147 C 0.4814(5) 0.3921(4) 0.6675(2) 0.038(2) Uani 0.509(13) 1 d D U P D 1
H14I H 0.458974 0.348448 0.651094 0.045 Uiso 0.509(13) 1 calc R U P D 1
H14J H 0.530891 0.409568 0.660604 0.045 Uiso 0.509(13) 1 calc R U P D 1
C37 C 0.3543(11) 0.1055(13) 0.5667(7) 0.081(7) Uani 0.48(3) 1 d D U P E 1
H37A H 0.378377 0.103742 0.594238 0.122 Uiso 0.48(3) 1 calc R U P E 1
H37B H 0.315678 0.064366 0.557979 0.122 Uiso 0.48(3) 1 calc R U P E 1
H37C H 0.335270 0.141275 0.569514 0.122 Uiso 0.48(3) 1 calc R U P E 1
C149 C 0.2236(4) 0.0289(3) 0.7052(2) 0.0725(16) Uani 1 1 d . U . . .
H14K H 0.250859 0.047420 0.681663 0.087 Uiso 1 1 calc R U . . .
H14L H 0.172969 0.019958 0.696493 0.087 Uiso 1 1 calc R U . . .
C75 C 0.9397(4) 0.5289(4) 0.4691(3) 0.086(2) Uani 1 1 d . U . . .
H75A H 0.944459 0.486974 0.458916 0.129 Uiso 1 1 calc R U . . .
H75B H 0.978325 0.552769 0.491194 0.129 Uiso 1 1 calc R U . . .
H75C H 0.941715 0.554295 0.444994 0.129 Uiso 1 1 calc R U . . .
C151 C 0.3612(8) 0.5603(6) 0.8529(5) 0.062(4) Uani 0.527(16) 1 d D U P B 1
H15D H 0.335930 0.564868 0.826521 0.093 Uiso 0.527(16) 1 calc R U P B 1
H15E H 0.328783 0.550522 0.875180 0.093 Uiso 0.527(16) 1 calc R U P B 1
H15F H 0.380133 0.524753 0.847276 0.093 Uiso 0.527(16) 1 calc R U P B 1
C19 C 0.6267(4) 0.0976(4) 0.5630(2) 0.095(2) Uani 1 1 d . U . . .
H19G H 0.599510 0.055534 0.546541 0.143 Uiso 1 1 calc R U . . .
H19H H 0.671313 0.116179 0.550576 0.143 Uiso 1 1 calc R U . . .
H19I H 0.599535 0.127206 0.562025 0.143 Uiso 1 1 calc R U . . .
C77 C 0.9232(6) 0.2937(6) 0.5056(5) 0.065(2) Uani 0.541(14) 1 d D U P F 1
H77A H 0.928868 0.252012 0.495945 0.098 Uiso 0.541(14) 1 calc R U P F 1
H77B H 0.950070 0.311560 0.533609 0.098 Uiso 0.541(14) 1 calc R U P F 1
H77C H 0.940646 0.324127 0.484782 0.098 Uiso 0.541(14) 1 calc R U P F 1
C155 C 0.9633(4) 0.7816(4) 0.8800(3) 0.099(2) Uani 1 1 d D U . . .
C39 C 0.9100(3) 0.4987(5) 0.9119(2) 0.083(2) Uani 1 1 d . U . . .
C157 C 0.4075(9) -0.0960(7) 0.6070(6) 0.088(2) Uani 0.386(15) 1 d D U P G 1
C79 C 0.7090(4) 0.0297(4) 0.8214(3) 0.090(2) Uani 1 1 d . U . . .
H79A H 0.759088 0.037819 0.829481 0.135 Uiso 1 1 calc R U . . .
H79B H 0.681676 -0.015400 0.824583 0.135 Uiso 1 1 calc R U . . .
H79C H 0.692710 0.059275 0.839955 0.135 Uiso 1 1 calc R U . . .
C159 C 0.1360(4) 0.5029(4) 0.8117(3) 0.0847(19) Uani 1 1 d D U . . .
C5 C 0.4698(5) 0.2562(5) 0.9910(2) 0.091(2) Uani 1 1 d . U . . .
H5A H 0.511006 0.293333 1.003411 0.137 Uiso 1 1 calc R U . . .
H5B H 0.434571 0.246610 1.011819 0.137 Uiso 1 1 calc R U . . .
H5C H 0.449306 0.266613 0.964895 0.137 Uiso 1 1 calc R U . . .
C161 C 0.7389(6) 0.8749(4) 0.6673(2) 0.107(3) Uani 1 1 d . U . . .
H16A H 0.716183 0.844651 0.687118 0.160 Uiso 1 1 calc R U . . .
H16B H 0.714891 0.906868 0.665052 0.160 Uiso 1 1 calc R U . . .
H16C H 0.788537 0.897473 0.677947 0.160 Uiso 1 1 calc R U . . .
C81 C 0.9456(4) 0.5613(6) 0.8975(3) 0.114(3) Uani 1 1 d . U . . .
H81A H 0.996716 0.570556 0.900723 0.170 Uiso 1 1 calc R U . . .
H81B H 0.934189 0.595512 0.914786 0.170 Uiso 1 1 calc R U . . .
H81C H 0.929814 0.560025 0.867262 0.170 Uiso 1 1 calc R U . . .
C163 C 1.0132(3) 0.5453(4) 0.6325(3) 0.0801(19) Uani 1 1 d . U . . .
H16J H 0.978028 0.548593 0.652476 0.096 Uiso 1 1 calc R U . . .
H16K H 0.989529 0.508291 0.610014 0.096 Uiso 1 1 calc R U . . .
C41 C 0.8083(10) 0.2598(10) 0.4644(4) 0.072(3) Uani 0.541(14) 1 d D U P F 1
H41A H 0.832433 0.291023 0.445457 0.108 Uiso 0.541(14) 1 calc R U P F 1
H41B H 0.758421 0.256190 0.463245 0.108 Uiso 0.541(14) 1 calc R U P F 1
H41C H 0.811939 0.217228 0.455103 0.108 Uiso 0.541(14) 1 calc R U P F 1
C165 C -0.0667(6) 0.0698(6) 0.9305(4) 0.092(4) Uani 0.701(17) 1 d D U P H 1
C83 C -0.0119(4) 0.3158(5) 0.9739(3) 0.116(3) Uani 1 1 d . U . . .
H83A H -0.026550 0.282927 0.993498 0.174 Uiso 1 1 calc R U . . .
H83B H -0.048787 0.306384 0.950019 0.174 Uiso 1 1 calc R U . . .
H83C H -0.004513 0.358897 0.989280 0.174 Uiso 1 1 calc R U . . .
C167 C 0.8713(5) 0.5824(3) 0.5113(2) 0.090(2) Uani 1 1 d . U . . .
H16D H 0.880276 0.615066 0.491410 0.135 Uiso 1 1 calc R U . . .
H16E H 0.908972 0.596503 0.535036 0.135 Uiso 1 1 calc R U . . .
H16F H 0.825872 0.577081 0.522695 0.135 Uiso 1 1 calc R U . . .
C21 C 0.6559(4) 0.3213(7) 0.4867(3) 0.133(4) Uani 1 1 d . U . . .
H21D H 0.652839 0.277069 0.475488 0.200 Uiso 1 1 calc R U . . .
H21E H 0.682945 0.333676 0.514930 0.200 Uiso 1 1 calc R U . . .
H21F H 0.679513 0.351556 0.467000 0.200 Uiso 1 1 calc R U . . .
C169 C 0.9292(4) 0.4469(6) 0.8836(3) 0.118(3) Uani 1 1 d . U . . .
H16G H 0.924122 0.453659 0.853451 0.177 Uiso 1 1 calc R U . . .
H16H H 0.897564 0.403572 0.887482 0.177 Uiso 1 1 calc R U . . .
H16I H 0.978072 0.450511 0.891858 0.177 Uiso 1 1 calc R U . . .
C85 C 0.6430(5) 0.5017(4) 0.6056(2) 0.096(3) Uani 1 1 d . U . . .
H85A H 0.597069 0.485453 0.587744 0.116 Uiso 1 1 calc R U . . .
H85B H 0.658118 0.463751 0.608981 0.116 Uiso 1 1 calc R U . . .
C171 C 0.7292(5) -0.0013(3) 0.7467(4) 0.113(3) Uani 1 1 d . U . . .
H17G H 0.722094 0.004295 0.716504 0.169 Uiso 1 1 calc R U . . .
H17H H 0.705571 -0.046928 0.750533 0.169 Uiso 1 1 calc R U . . .
H17I H 0.779782 0.010984 0.755452 0.169 Uiso 1 1 calc R U . . .
C43 C 0.5391(5) 0.2989(5) 0.4468(2) 0.100(3) Uani 1 1 d . U . . .
H43A H 0.563795 0.325120 0.425447 0.149 Uiso 1 1 calc R U . . .
H43B H 0.491923 0.302272 0.447772 0.149 Uiso 1 1 calc R U . . .
H43C H 0.534865 0.253393 0.438974 0.149 Uiso 1 1 calc R U . . .
C173 C -0.0566(4) 0.0197(4) 0.6352(3) 0.094(2) Uani 1 1 d . U . . .
H17J H -0.019059 0.026579 0.616022 0.141 Uiso 1 1 calc R U . . .
H17K H -0.098565 -0.015943 0.621870 0.141 Uiso 1 1 calc R U . . .
H17L H -0.040563 0.008550 0.662451 0.141 Uiso 1 1 calc R U . . .
C87 C 0.5299(5) -0.0010(5) 0.9473(3) 0.110(3) Uani 1 1 d . U . . .
H87A H 0.581198 0.010591 0.952171 0.165 Uiso 1 1 calc R U . . .
H87B H 0.506936 -0.041900 0.958680 0.165 Uiso 1 1 calc R U . . .
H87C H 0.515544 0.033564 0.961943 0.165 Uiso 1 1 calc R U . . .
C175 C 0.9377(4) 0.4979(5) 0.9579(2) 0.105(3) Uani 1 1 d . U . . .
H17M H 0.988652 0.506166 0.959522 0.158 Uiso 1 1 calc R U . . .
H17N H 0.913939 0.455211 0.966930 0.158 Uiso 1 1 calc R U . . .
H17O H 0.928292 0.531611 0.976900 0.158 Uiso 1 1 calc R U . . .
C11 C 0.2531(5) -0.1537(5) 0.9051(3) 0.083(2) Uani 0.639(7) 1 d D U P C 1
C177 C 0.0809(5) 0.3695(4) 0.9279(3) 0.097(2) Uani 1 1 d . U . . .
H17P H 0.085334 0.410985 0.944586 0.145 Uiso 1 1 calc R U . . .
H17Q H 0.045873 0.360853 0.903137 0.145 Uiso 1 1 calc R U . . .
H17R H 0.126654 0.371629 0.917902 0.145 Uiso 1 1 calc R U . . .
C89 C 0.7051(7) 0.7065(8) 0.9074(4) 0.087(3) Uani 0.653(19) 1 d D U P I 1
C179 C 0.6810(5) 0.0397(5) 0.6104(4) 0.123(3) Uani 1 1 d . U . . .
H17S H 0.688570 0.031211 0.639943 0.185 Uiso 1 1 calc R U . . .
H17T H 0.726695 0.057506 0.599011 0.185 Uiso 1 1 calc R U . . .
H17U H 0.652914 -0.001055 0.592675 0.185 Uiso 1 1 calc R U . . .
C45 C 0.3077(5) -0.0889(5) 0.8934(4) 0.071(2) Uani 0.639(7) 1 d D U P C 1
C181 C 0.1604(8) 0.5184(7) 0.8565(4) 0.085(3) Uani 0.659(16) 1 d D U P J 1
H18G H 0.121926 0.522411 0.872877 0.128 Uiso 0.659(16) 1 calc R U P J 1
H18H H 0.199888 0.559672 0.861153 0.128 Uiso 0.659(16) 1 calc R U P J 1
H18I H 0.176100 0.483819 0.866003 0.128 Uiso 0.659(16) 1 calc R U P J 1
C91 C 0.2353(5) -0.0331(3) 0.7130(3) 0.104(3) Uani 1 1 d . U . . .
H91A H 0.223075 -0.063114 0.686264 0.156 Uiso 1 1 calc R U . . .
H91B H 0.205589 -0.053047 0.734832 0.156 Uiso 1 1 calc R U . . .
H91C H 0.285037 -0.023860 0.722984 0.156 Uiso 1 1 calc R U . . .
C183 C 0.5487(5) 0.7873(4) 0.7674(3) 0.101(2) Uani 1 1 d . U . . .
C23 C 0.6834(6) 0.4038(5) 0.9980(3) 0.112(2) Uani 1 1 d . U . . .
H23A H 0.666164 0.363921 0.977668 0.168 Uiso 1 1 calc R U . . .
H23B H 0.656295 0.398092 1.023022 0.168 Uiso 1 1 calc R U . . .
H23C H 0.733409 0.413232 1.007264 0.168 Uiso 1 1 calc R U . . .
C185 C 0.5877(7) 0.7939(4) 0.7294(4) 0.139(4) Uani 1 1 d . U . . .
H18J H 0.633241 0.788222 0.736015 0.208 Uiso 1 1 calc R U . . .
H18K H 0.595709 0.837264 0.720752 0.208 Uiso 1 1 calc R U . . .
H18L H 0.560345 0.760807 0.705888 0.208 Uiso 1 1 calc R U . . .
C93 C 0.5245(5) -0.0639(4) 0.8789(4) 0.109(3) Uani 1 1 d . U . . .
H93A H 0.515038 -0.067715 0.847705 0.163 Uiso 1 1 calc R U . . .
H93B H 0.495315 -0.103757 0.889285 0.163 Uiso 1 1 calc R U . . .
H93C H 0.574430 -0.057216 0.886401 0.163 Uiso 1 1 calc R U . . .
C187 C 0.2815(6) 0.6381(4) 0.7022(4) 0.122(3) Uani 1 1 d . U . . .
H18M H 0.292278 0.659685 0.731805 0.183 Uiso 1 1 calc R U . . .
H18N H 0.230403 0.622621 0.694564 0.183 Uiso 1 1 calc R U . . .
H18O H 0.304805 0.668993 0.682819 0.183 Uiso 1 1 calc R U . . .
C47 C 0.5914(6) 0.8368(4) 0.8066(4) 0.133(4) Uani 1 1 d . U . . .
H47A H 0.562056 0.833646 0.830527 0.199 Uiso 1 1 calc R U . . .
H47B H 0.605070 0.880947 0.798609 0.199 Uiso 1 1 calc R U . . .
H47C H 0.633795 0.826848 0.815195 0.199 Uiso 1 1 calc R U . . .
C189 C 1.0029(5) 0.6955(4) 0.7272(3) 0.114(3) Uani 1 1 d . U . . .
H18P H 1.025903 0.699228 0.700579 0.171 Uiso 1 1 calc R U . . .
H18Q H 1.031754 0.730116 0.749463 0.171 Uiso 1 1 calc R U . . .
H18R H 0.956257 0.699720 0.722215 0.171 Uiso 1 1 calc R U . . .
C95 C 0.9730(5) 0.8418(5) 0.5585(3) 0.109(3) Uani 1 1 d . U . . .
H95A H 0.945000 0.805951 0.536811 0.163 Uiso 1 1 calc R U . . .
H95B H 1.020869 0.860213 0.550195 0.163 Uiso 1 1 calc R U . . .
H95C H 0.950979 0.875550 0.560875 0.163 Uiso 1 1 calc R U . . .
C191 C 0.0744(5) 0.4354(6) 0.8044(5) 0.096(4) Uani 0.659(16) 1 d D U P J 1
H19J H 0.090941 0.402200 0.815369 0.144 Uiso 0.659(16) 1 calc R U P J 1
H19K H 0.059350 0.423209 0.773634 0.144 Uiso 0.659(16) 1 calc R U P J 1
H19L H 0.034448 0.438779 0.819547 0.144 Uiso 0.659(16) 1 calc R U P J 1
C3 C 0.7065(6) 0.5233(5) 1.0090(3) 0.110(3) Uani 1 1 d . U . . .
H3A H 0.756485 0.530337 1.016761 0.165 Uiso 1 1 calc R U . . .
H3B H 0.681259 0.517916 1.034798 0.165 Uiso 1 1 calc R U . . .
H3C H 0.701914 0.560788 0.996282 0.165 Uiso 1 1 calc R U . . .
C193 C 0.7708(5) 0.2560(8) 0.8812(4) 0.078(4) Uani 0.552(12) 1 d D U P A 1
H19M H 0.747099 0.220290 0.858356 0.117 Uiso 0.552(12) 1 calc R U P A 1
H19N H 0.820177 0.259130 0.886728 0.117 Uiso 0.552(12) 1 calc R U P A 1
H19O H 0.768591 0.296890 0.872399 0.117 Uiso 0.552(12) 1 calc R U P A 1
C97 C 1.0157(6) 0.7701(5) 0.6003(4) 0.140(5) Uani 1 1 d . U . . .
H97A H 1.016197 0.754332 0.628307 0.209 Uiso 1 1 calc R U . . .
H97B H 1.064195 0.792056 0.594068 0.209 Uiso 1 1 calc R U . . .
H97C H 0.992542 0.733331 0.578086 0.209 Uiso 1 1 calc R U . . .
C195 C 0.8211(10) 0.2321(6) 0.5417(5) 0.078(3) Uani 0.541(14) 1 d D U P F 1
H19P H 0.824562 0.190827 0.528928 0.118 Uiso 0.541(14) 1 calc R U P F 1
H19Q H 0.772523 0.225443 0.548286 0.118 Uiso 0.541(14) 1 calc R U P F 1
H19R H 0.853049 0.248016 0.568120 0.118 Uiso 0.541(14) 1 calc R U P F 1
C49 C 0.3863(4) 0.6046(5) 0.7064(4) 0.108(3) Uani 1 1 d . U . . .
H49A H 0.405656 0.641479 0.690353 0.161 Uiso 1 1 calc R U . . .
H49B H 0.405071 0.570045 0.697123 0.161 Uiso 1 1 calc R U . . .
H49C H 0.399846 0.618721 0.737115 0.161 Uiso 1 1 calc R U . . .
C197 C -0.0046(9) -0.0048(16) 0.7709(12) 0.152(12) Uani 0.66(2) 1 d D U P K 1
H19S H -0.008422 -0.017137 0.739801 0.228 Uiso 0.66(2) 1 calc R U P K 1
H19T H 0.008455 0.042498 0.777086 0.228 Uiso 0.66(2) 1 calc R U P K 1
H19U H -0.050094 -0.025773 0.781699 0.228 Uiso 0.66(2) 1 calc R U P K 1
C99 C 0.6578(6) 0.7299(5) 0.8814(4) 0.072(3) Uani 0.653(19) 1 d D U P I 1
H99A H 0.633731 0.696695 0.857170 0.108 Uiso 0.653(19) 1 calc R U P I 1
H99B H 0.685379 0.769983 0.870590 0.108 Uiso 0.653(19) 1 calc R U P I 1
H99C H 0.622741 0.738548 0.899058 0.108 Uiso 0.653(19) 1 calc R U P I 1
C199 C 0.3757(13) 0.1093(9) 0.4872(5) 0.083(6) Uani 0.48(3) 1 d D U P E 1
H19V H 0.351146 0.140591 0.484017 0.124 Uiso 0.48(3) 1 calc R U P E 1
H19W H 0.342508 0.065047 0.478911 0.124 Uiso 0.48(3) 1 calc R U P E 1
H19X H 0.414276 0.117563 0.468638 0.124 Uiso 0.48(3) 1 calc R U P E 1
C25 C 0.5799(8) 0.3914(4) 0.5031(3) 0.134(4) Uani 1 1 d . U . . .
H25A H 0.614364 0.412272 0.527979 0.201 Uiso 1 1 calc R U . . .
H25B H 0.532757 0.389407 0.510344 0.201 Uiso 1 1 calc R U . . .
H25C H 0.592315 0.416717 0.479023 0.201 Uiso 1 1 calc R U . . .
C201 C 0.2849(6) 0.5428(5) 0.6529(3) 0.110(3) Uani 1 1 d . U . . .
H20J H 0.233268 0.526056 0.648503 0.165 Uiso 1 1 calc R U . . .
H20K H 0.303035 0.506516 0.649498 0.165 Uiso 1 1 calc R U . . .
H20L H 0.303334 0.572370 0.631718 0.165 Uiso 1 1 calc R U . . .
C101 C 0.4408(9) 0.0647(7) 0.5338(8) 0.069(5) Uani 0.48(3) 1 d D U P E 1
H10A H 0.478285 0.073777 0.514470 0.104 Uiso 0.48(3) 1 calc R U P E 1
H10B H 0.405674 0.021811 0.524113 0.104 Uiso 0.48(3) 1 calc R U P E 1
H10C H 0.461171 0.065364 0.562945 0.104 Uiso 0.48(3) 1 calc R U P E 1
C203 C 0.2071(7) -0.1356(7) 0.9350(5) 0.105(3) Uani 0.639(7) 1 d D U P C 1
H20M H 0.236257 -0.105432 0.959308 0.158 Uiso 0.639(7) 1 calc R U P C 1
H20N H 0.176373 -0.174761 0.945391 0.158 Uiso 0.639(7) 1 calc R U P C 1
H20O H 0.178181 -0.114656 0.920071 0.158 Uiso 0.639(7) 1 calc R U P C 1
C51 C 0.2893(6) -0.1926(6) 0.9268(5) 0.090(3) Uani 0.639(7) 1 d D U P C 1
H51A H 0.320789 -0.204604 0.907719 0.136 Uiso 0.639(7) 1 calc R U P C 1
H51B H 0.254116 -0.232030 0.934090 0.136 Uiso 0.639(7) 1 calc R U P C 1
H51C H 0.316934 -0.166754 0.953135 0.136 Uiso 0.639(7) 1 calc R U P C 1
C205 C 0.6926(7) 0.5443(6) 0.5828(3) 0.156(6) Uani 1 1 d . U . . .
H20P H 0.694564 0.521661 0.554723 0.235 Uiso 1 1 calc R U . . .
H20Q H 0.739209 0.558738 0.599032 0.235 Uiso 1 1 calc R U . . .
H20R H 0.678388 0.582142 0.578844 0.235 Uiso 1 1 calc R U . . .
C103 C 0.4424(6) 0.4363(4) 0.6561(3) 0.052(3) Uani 0.509(13) 1 d D U P D 1
H10D H 0.468727 0.480803 0.669314 0.079 Uiso 0.509(13) 1 calc R U P D 1
H10E H 0.395623 0.421911 0.666616 0.079 Uiso 0.509(13) 1 calc R U P D 1
H10F H 0.437095 0.435223 0.624867 0.079 Uiso 0.509(13) 1 calc R U P D 1
C207 C 0.3301(10) -0.0999(11) 0.6081(9) 0.098(3) Uani 0.386(15) 1 d D U P G 1
H20S H 0.320003 -0.093356 0.637894 0.147 Uiso 0.386(15) 1 calc R U P G 1
H20T H 0.299059 -0.142725 0.594419 0.147 Uiso 0.386(15) 1 calc R U P G 1
H20U H 0.321965 -0.066068 0.592557 0.147 Uiso 0.386(15) 1 calc R U P G 1
C209 C 0.4239(15) -0.1176(12) 0.5627(6) 0.094(3) Uani 0.386(15) 1 d D U P G 1
H20V H 0.415722 -0.089045 0.542535 0.141 Uiso 0.386(15) 1 calc R U P G 1
H20W H 0.393314 -0.162461 0.553162 0.141 Uiso 0.386(15) 1 calc R U P G 1
H20X H 0.473405 -0.115226 0.563886 0.141 Uiso 0.386(15) 1 calc R U P G 1
C105 C 0.5998(5) 0.4501(6) 0.9660(3) 0.114(3) Uani 1 1 d . U . . .
H10G H 0.594360 0.483189 0.948726 0.171 Uiso 1 1 calc R U . . .
H10H H 0.577630 0.452868 0.992637 0.171 Uiso 1 1 calc R U . . .
H10I H 0.577136 0.406849 0.949797 0.171 Uiso 1 1 calc R U . . .
C211 C -0.1395(7) 0.0803(8) 0.9243(8) 0.142(7) Uani 0.701(17) 1 d D U P H 1
H21G H -0.146613 0.090964 0.895281 0.213 Uiso 0.701(17) 1 calc R U P H 1
H21H H -0.140177 0.116066 0.945342 0.213 Uiso 0.701(17) 1 calc R U P H 1
H21I H -0.177342 0.040410 0.928421 0.213 Uiso 0.701(17) 1 calc R U P H 1
C53 C 0.7405(6) 0.1797(6) 0.9366(5) 0.078(4) Uani 0.552(12) 1 d D U P A 1
H53A H 0.719613 0.171335 0.963644 0.116 Uiso 0.552(12) 1 calc R U P A 1
H53B H 0.790576 0.184291 0.940462 0.116 Uiso 0.552(12) 1 calc R U P A 1
H53C H 0.716030 0.143240 0.914357 0.116 Uiso 0.552(12) 1 calc R U P A 1
C213 C 0.7670(6) 0.2963(7) 0.9596(4) 0.073(3) Uani 0.552(12) 1 d D U P A 1
H21J H 0.762528 0.337144 0.952034 0.110 Uiso 0.552(12) 1 calc R U P A 1
H21K H 0.817008 0.301580 0.965045 0.110 Uiso 0.552(12) 1 calc R U P A 1
H21L H 0.743267 0.285051 0.985420 0.110 Uiso 0.552(12) 1 calc R U P A 1
C107 C 0.4667(6) 0.6137(9) 0.9063(4) 0.090(5) Uani 0.527(16) 1 d D U P B 1
H10J H 0.485041 0.578690 0.897718 0.136 Uiso 0.527(16) 1 calc R U P B 1
H10K H 0.437393 0.602168 0.929989 0.136 Uiso 0.527(16) 1 calc R U P B 1
H10L H 0.506136 0.654068 0.915677 0.136 Uiso 0.527(16) 1 calc R U P B 1
C217 C 1.0156(7) 0.7687(10) 0.8466(5) 0.152(10) Uani 0.550(15) 1 d D U P L 1
H21M H 1.063916 0.784096 0.860615 0.229 Uiso 0.550(15) 1 calc R U P L 1
H21N H 1.013528 0.792173 0.821954 0.229 Uiso 0.550(15) 1 calc R U P L 1
H21O H 1.001316 0.722042 0.836863 0.229 Uiso 0.550(15) 1 calc R U P L 1
C109 C 0.4797(6) 0.8038(5) 0.7581(4) 0.130(4) Uani 1 1 d . U . . .
H10M H 0.449840 0.773191 0.734198 0.195 Uiso 1 1 calc R U . . .
H10N H 0.492071 0.848200 0.750721 0.195 Uiso 1 1 calc R U . . .
H10O H 0.453944 0.800268 0.783735 0.195 Uiso 1 1 calc R U . . .
C219 C 0.3908(9) 0.6774(6) 0.8826(6) 0.108(7) Uani 0.527(16) 1 d D U P B 1
H21P H 0.429073 0.716611 0.895698 0.162 Uiso 0.527(16) 1 calc R U P B 1
H21Q H 0.357089 0.662069 0.903572 0.162 Uiso 0.527(16) 1 calc R U P B 1
H21R H 0.366699 0.687552 0.857699 0.162 Uiso 0.527(16) 1 calc R U P B 1
C221 C -0.0797(10) 0.0132(7) 0.8960(6) 0.144(7) Uani 0.701(17) 1 d D U P H 1
H22F H -0.126501 -0.018795 0.897483 0.215 Uiso 0.701(17) 1 calc R U P H 1
H22G H -0.043668 -0.007116 0.900322 0.215 Uiso 0.701(17) 1 calc R U P H 1
H22H H -0.077511 0.028668 0.867830 0.215 Uiso 0.701(17) 1 calc R U P H 1
C111 C 0.0513(6) -0.0265(8) 0.7925(6) 0.110(5) Uani 0.66(2) 1 d D U P K 1
H11E H 0.051188 -0.019870 0.824046 0.132 Uiso 0.66(2) 1 calc R U P K 1
H11F H 0.042117 -0.073296 0.783351 0.132 Uiso 0.66(2) 1 calc R U P K 1
C223 C 0.4161(15) -0.1467(8) 0.6355(7) 0.098(3) Uani 0.386(15) 1 d D U P G 1
H22I H 0.466333 -0.138760 0.642847 0.147 Uiso 0.386(15) 1 calc R U P G 1
H22J H 0.393915 -0.190454 0.619943 0.147 Uiso 0.386(15) 1 calc R U P G 1
H22K H 0.393312 -0.142977 0.661807 0.147 Uiso 0.386(15) 1 calc R U P G 1
C7 C 0.2085(8) -0.1902(7) 0.8653(5) 0.123(5) Uani 0.639(7) 1 d D U P C 1
H7A H 0.187235 -0.161919 0.851687 0.185 Uiso 0.639(7) 1 calc R U P C 1
H7B H 0.171157 -0.228216 0.872539 0.185 Uiso 0.639(7) 1 calc R U P C 1
H7C H 0.237676 -0.204490 0.845509 0.185 Uiso 0.639(7) 1 calc R U P C 1
C225 C -0.0477(12) 0.0556(11) 0.9743(6) 0.180(10) Uani 0.701(17) 1 d D U P H 1
H22L H -0.011571 0.094185 0.989936 0.270 Uiso 0.701(17) 1 calc R U P H 1
H22M H -0.029313 0.019363 0.971541 0.270 Uiso 0.701(17) 1 calc R U P H 1
H22N H -0.089734 0.043787 0.989917 0.270 Uiso 0.701(17) 1 calc R U P H 1
C113 C 0.0974(8) 0.5481(8) 0.7929(6) 0.110(5) Uani 0.659(16) 1 d D U P J 1
H11G H 0.049850 0.537042 0.802254 0.165 Uiso 0.659(16) 1 calc R U P J 1
H11H H 0.094089 0.541375 0.761463 0.165 Uiso 0.659(16) 1 calc R U P J 1
H11I H 0.124318 0.593692 0.803207 0.165 Uiso 0.659(16) 1 calc R U P J 1
C227 C 0.9922(10) 0.7751(10) 0.9245(4) 0.147(8) Uani 0.550(15) 1 d D U P L 1
H22O H 0.981588 0.728949 0.927518 0.221 Uiso 0.550(15) 1 calc R U P L 1
H22P H 0.970138 0.794842 0.946250 0.221 Uiso 0.550(15) 1 calc R U P L 1
H22Q H 1.043367 0.797242 0.928248 0.221 Uiso 0.550(15) 1 calc R U P L 1
C57 C 0.9636(11) 0.8509(6) 0.8770(7) 0.163(8) Uani 0.550(15) 1 d D U P L 1
H57A H 1.011556 0.881745 0.884742 0.244 Uiso 0.550(15) 1 calc R U P L 1
H57B H 0.931820 0.861094 0.896715 0.244 Uiso 0.550(15) 1 calc R U P L 1
H57C H 0.947640 0.854310 0.847597 0.244 Uiso 0.550(15) 1 calc R U P L 1
C55 C 0.6681(11) 0.6390(9) 0.9220(5) 0.108(5) Uani 0.653(19) 1 d D U P I 1
H55A H 0.631381 0.641774 0.940290 0.162 Uiso 0.653(19) 1 calc R U P I 1
H55B H 0.702973 0.625610 0.938099 0.162 Uiso 0.653(19) 1 calc R U P I 1
H55C H 0.646781 0.606950 0.896730 0.162 Uiso 0.653(19) 1 calc R U P I 1
C153 C 0.7349(8) 0.7546(11) 0.9480(5) 0.123(7) Uani 0.653(19) 1 d D U P I 1
H15G H 0.764934 0.796267 0.940260 0.184 Uiso 0.653(19) 1 calc R U P I 1
H15H H 0.762996 0.737365 0.966826 0.184 Uiso 0.653(19) 1 calc R U P I 1
H15I H 0.696072 0.760994 0.962961 0.184 Uiso 0.653(19) 1 calc R U P I 1
C215 C 0.3376(16) 0.3294(11) 0.9343(6) 0.122(7) Uani 0.435(14) 1 d D U P M 1
H21S H 0.349856 0.322669 0.963586 0.184 Uiso 0.435(14) 1 calc R U P M 1
H21T H 0.373776 0.367814 0.926524 0.184 Uiso 0.435(14) 1 calc R U P M 1
H21U H 0.291796 0.336014 0.932522 0.184 Uiso 0.435(14) 1 calc R U P M 1
C27 C 0.3334(10) 0.2709(8) 0.9039(3) 0.083(4) Uani 0.435(14) 1 d D U P M 1
H27A H 0.379340 0.263632 0.905150 0.100 Uiso 0.435(14) 1 calc R U P M 1
H27B H 0.296901 0.231655 0.911182 0.100 Uiso 0.435(14) 1 calc R U P M 1
C27A C 0.3085(8) 0.3230(10) 0.9020(4) 0.128(7) Uani 0.565(14) 1 d D U P M 2
H27C H 0.270398 0.341148 0.896639 0.154 Uiso 0.565(14) 1 calc R U P M 2
H27D H 0.353062 0.359749 0.910411 0.154 Uiso 0.565(14) 1 calc R U P M 2
C206 C 0.2924(14) 0.2828(15) 0.9374(6) 0.181(11) Uani 0.565(14) 1 d D U P M 2
H20Y H 0.241829 0.258049 0.934704 0.272 Uiso 0.565(14) 1 calc R U P M 2
H H 0.305672 0.311037 0.964873 0.272 Uiso 0.565(14) 1 calc R U P M 2
HA H 0.319151 0.252737 0.936101 0.272 Uiso 0.565(14) 1 calc R U P M 2
C230 C 1.0079(10) 0.7388(11) 0.8921(8) 0.122(7) Uani 0.450(15) 1 d D U P L 2
H23D H 1.005179 0.706659 0.867560 0.183 Uiso 0.450(15) 1 calc R U P L 2
H23E H 0.989358 0.716312 0.916508 0.183 Uiso 0.450(15) 1 calc R U P L 2
H23F H 1.057147 0.766430 0.899958 0.183 Uiso 0.450(15) 1 calc R U P L 2
C57A C 0.9852(14) 0.8247(10) 0.8463(6) 0.123(8) Uani 0.450(15) 1 d D U P L 2
H57D H 1.032313 0.856450 0.855202 0.185 Uiso 0.450(15) 1 calc R U P L 2
H57E H 0.951518 0.847686 0.842084 0.185 Uiso 0.450(15) 1 calc R U P L 2
H57F H 0.986129 0.798590 0.819419 0.185 Uiso 0.450(15) 1 calc R U P L 2
C13 C 0.9684(13) 0.8248(9) 0.9227(5) 0.111(7) Uani 0.450(15) 1 d D U P L 2
H13J H 0.957238 0.797491 0.945827 0.167 Uiso 0.450(15) 1 calc R U P L 2
H13K H 0.934895 0.848249 0.920250 0.167 Uiso 0.450(15) 1 calc R U P L 2
H13L H 1.016430 0.856057 0.928988 0.167 Uiso 0.450(15) 1 calc R U P L 2
C231 C 0.3509(9) 0.6543(10) 0.8479(7) 0.094(6) Uani 0.473(16) 1 d D U P B 2
H23G H 0.319436 0.651539 0.870683 0.141 Uiso 0.473(16) 1 calc R U P B 2
H23H H 0.324433 0.626947 0.821789 0.141 Uiso 0.473(16) 1 calc R U P B 2
H23I H 0.370339 0.699533 0.842118 0.141 Uiso 0.473(16) 1 calc R U P B 2
C1A C 0.4109(7) 0.6310(9) 0.8620(4) 0.057(4) Uani 0.473(16) 1 d D U P B 2
C1B C 0.4529(8) 0.6688(9) 0.9042(5) 0.092(6) Uani 0.473(16) 1 d D U P B 2
H1BA H 0.469295 0.715431 0.901778 0.138 Uiso 0.473(16) 1 calc R U P B 2
H1BB H 0.493649 0.654892 0.910073 0.138 Uiso 0.473(16) 1 calc R U P B 2
H1BC H 0.422651 0.660114 0.927652 0.138 Uiso 0.473(16) 1 calc R U P B 2
C1C C 0.3817(11) 0.5599(7) 0.8678(5) 0.059(4) Uani 0.473(16) 1 d D U P B 2
H1CA H 0.350452 0.554426 0.890879 0.089 Uiso 0.473(16) 1 calc R U P B 2
H1CB H 0.420632 0.544375 0.875292 0.089 Uiso 0.473(16) 1 calc R U P B 2
H1CC H 0.354980 0.534872 0.841076 0.089 Uiso 0.473(16) 1 calc R U P B 2
C1D C 0.4618(6) 0.4149(6) 0.6765(3) 0.046(3) Uani 0.491(13) 1 d D U P D 2
H1DA H 0.485212 0.462687 0.680767 0.055 Uiso 0.491(13) 1 calc R U P D 2
H1DB H 0.410174 0.405486 0.672699 0.055 Uiso 0.491(13) 1 calc R U P D 2
C1E C 0.4851(6) 0.3862(6) 0.6374(4) 0.057(3) Uani 0.491(13) 1 d D U P D 2
H1EA H 0.536376 0.396798 0.640885 0.086 Uiso 0.491(13) 1 calc R U P D 2
H1EB H 0.471878 0.404117 0.612200 0.086 Uiso 0.491(13) 1 calc R U P D 2
H1EC H 0.462118 0.338843 0.633422 0.086 Uiso 0.491(13) 1 calc R U P D 2
C232 C 0.0478(7) -0.0202(10) 0.7602(8) 0.075(6) Uani 0.34(2) 1 d D U P K 2
H23J H 0.037294 -0.067873 0.756903 0.090 Uiso 0.34(2) 1 calc R U P K 2
H23K H 0.043060 -0.006967 0.731393 0.090 Uiso 0.34(2) 1 calc R U P K 2
C1F C -0.0037(15) -0.0030(19) 0.7874(18) 0.095(12) Uani 0.34(2) 1 d D U P K 2
H1FA H -0.051741 -0.024324 0.773403 0.143 Uiso 0.34(2) 1 calc R U P K 2
H1FB H 0.007166 0.044205 0.791030 0.143 Uiso 0.34(2) 1 calc R U P K 2
H1FC H -0.000286 -0.017760 0.815582 0.143 Uiso 0.34(2) 1 calc R U P K 2
C233 C 0.7350(6) 0.2477(8) 0.9177(5) 0.061(4) Uani 0.448(12) 1 d D U P A 2
C1G C 0.7653(10) 0.2523(13) 0.9636(5) 0.095(6) Uani 0.448(12) 1 d D U P A 2
H1GA H 0.741484 0.211806 0.975237 0.143 Uiso 0.448(12) 1 calc R U P A 2
H1GB H 0.758160 0.288794 0.980915 0.143 Uiso 0.448(12) 1 calc R U P A 2
H1GC H 0.815926 0.259159 0.964254 0.143 Uiso 0.448(12) 1 calc R U P A 2
C53A C 0.7497(7) 0.1907(8) 0.8920(6) 0.080(5) Uani 0.448(12) 1 d D U P A 2
H53D H 0.800323 0.197392 0.895791 0.121 Uiso 0.448(12) 1 calc R U P A 2
H53E H 0.734949 0.188653 0.861545 0.121 Uiso 0.448(12) 1 calc R U P A 2
H53F H 0.723294 0.149878 0.902428 0.121 Uiso 0.448(12) 1 calc R U P A 2
C1H C 0.7770(7) 0.3114(8) 0.8991(6) 0.075(4) Uani 0.448(12) 1 d D U P A 2
H1HA H 0.767327 0.348461 0.914086 0.113 Uiso 0.448(12) 1 calc R U P A 2
H1HB H 0.762265 0.307108 0.868453 0.113 Uiso 0.448(12) 1 calc R U P A 2
H1HC H 0.827632 0.318477 0.903302 0.113 Uiso 0.448(12) 1 calc R U P A 2
C234 C -0.0649(11) 0.0685(10) 0.9301(9) 0.090(6) Uani 0.299(17) 1 d D U P H 2
C1I C -0.1193(13) 0.0482(15) 0.8918(8) 0.094(8) Uani 0.299(17) 1 d D U P H 2
H1IA H -0.164991 0.022443 0.900501 0.142 Uiso 0.299(17) 1 calc R U P H 2
H1IB H -0.104990 0.021886 0.869588 0.142 Uiso 0.299(17) 1 calc R U P H 2
H1IC H -0.123375 0.086906 0.880550 0.142 Uiso 0.299(17) 1 calc R U P H 2
C1J C -0.1110(14) 0.0852(14) 0.9643(9) 0.099(9) Uani 0.299(17) 1 d D U P H 2
H1JA H -0.133839 0.114484 0.953631 0.149 Uiso 0.299(17) 1 calc R U P H 2
H1JB H -0.080993 0.106476 0.990913 0.149 Uiso 0.299(17) 1 calc R U P H 2
H1JC H -0.147059 0.045121 0.969968 0.149 Uiso 0.299(17) 1 calc R U P H 2
C1K C -0.0330(17) 0.0178(16) 0.9390(17) 0.137(11) Uani 0.299(17) 1 d D U P H 2
H1KA H -0.070692 -0.023947 0.939249 0.205 Uiso 0.299(17) 1 calc R U P H 2
H1KB H -0.005070 0.030683 0.966989 0.205 Uiso 0.299(17) 1 calc R U P H 2
H1KC H -0.002540 0.013473 0.916653 0.205 Uiso 0.299(17) 1 calc R U P H 2
C235 C 0.2858(8) -0.0206(9) 0.8888(6) 0.063(3) Uani 0.361(7) 1 d D U P C 2
H235 H 0.241044 -0.015616 0.890976 0.075 Uiso 0.361(7) 1 calc R U P C 2
C11A C 0.2557(8) -0.1042(8) 0.9418(5) 0.089(3) Uani 0.361(7) 1 d D U P C 2
C45A C 0.3107(8) -0.0594(9) 0.9148(6) 0.074(2) Uani 0.361(7) 1 d D U P C 2
C1L C 0.2807(16) -0.0840(15) 0.9873(6) 0.134(8) Uani 0.361(7) 1 d D U P C 2
H1LA H 0.315445 -0.104251 0.995408 0.202 Uiso 0.361(7) 1 calc R U P C 2
H1LB H 0.240736 -0.097727 1.004576 0.202 Uiso 0.361(7) 1 calc R U P C 2
H1LC H 0.302598 -0.036603 0.992435 0.202 Uiso 0.361(7) 1 calc R U P C 2
C51A C 0.2436(13) -0.1742(8) 0.9320(7) 0.099(4) Uani 0.361(7) 1 d D U P C 2
H51D H 0.283564 -0.180345 0.918144 0.148 Uiso 0.361(7) 1 calc R U P C 2
H51E H 0.200219 -0.194694 0.912718 0.148 Uiso 0.361(7) 1 calc R U P C 2
H51F H 0.239038 -0.194133 0.958657 0.148 Uiso 0.361(7) 1 calc R U P C 2
C7A C 0.1880(9) -0.0916(12) 0.9411(9) 0.104(5) Uani 0.361(7) 1 d D U P C 2
H7AA H 0.195911 -0.046519 0.936185 0.155 Uiso 0.361(7) 1 calc R U P C 2
H7AB H 0.168574 -0.098877 0.968723 0.155 Uiso 0.361(7) 1 calc R U P C 2
H7AC H 0.154643 -0.121139 0.918088 0.155 Uiso 0.361(7) 1 calc R U P C 2
C236 C 0.3465(10) 0.1288(11) 0.5073(10) 0.109(8) Uani 0.52(3) 1 d D U P E 2
H23L H 0.327275 0.156829 0.525092 0.164 Uiso 0.52(3) 1 calc R U P E 2
H23M H 0.309110 0.087255 0.497284 0.164 Uiso 0.52(3) 1 calc R U P E 2
H23N H 0.365132 0.150083 0.482505 0.164 Uiso 0.52(3) 1 calc R U P E 2
C1M C 0.4320(12) 0.0690(12) 0.5090(11) 0.127(9) Uani 0.52(3) 1 d D U P E 2
H1MA H 0.463197 0.090907 0.488406 0.190 Uiso 0.52(3) 1 calc R U P E 2
H1MB H 0.391990 0.033384 0.493661 0.190 Uiso 0.52(3) 1 calc R U P E 2
H1MC H 0.458230 0.051629 0.528934 0.190 Uiso 0.52(3) 1 calc R U P E 2
C37A C 0.3708(12) 0.0878(11) 0.5720(6) 0.068(5) Uani 0.52(3) 1 d D U P E 2
H37D H 0.404066 0.074095 0.589343 0.102 Uiso 0.52(3) 1 calc R U P E 2
H37E H 0.328621 0.050095 0.561973 0.102 Uiso 0.52(3) 1 calc R U P E 2
H37F H 0.357439 0.120614 0.589382 0.102 Uiso 0.52(3) 1 calc R U P E 2
C55A C 0.6382(13) 0.6249(13) 0.8998(8) 0.103(8) Uani 0.347(19) 1 d D U P I 2
H55D H 0.609117 0.619111 0.923933 0.155 Uiso 0.347(19) 1 calc R U P I 2
H55E H 0.656175 0.588633 0.895325 0.155 Uiso 0.347(19) 1 calc R U P I 2
H55F H 0.609593 0.626081 0.873842 0.155 Uiso 0.347(19) 1 calc R U P I 2
C89A C 0.7017(10) 0.6904(13) 0.9100(6) 0.091(6) Uani 0.347(19) 1 d D U P I 2
C99A C 0.6757(19) 0.7459(16) 0.9074(14) 0.145(10) Uani 0.347(19) 1 d D U P I 2
H99D H 0.656344 0.744773 0.877926 0.218 Uiso 0.347(19) 1 calc R U P I 2
H99E H 0.714746 0.786803 0.915841 0.218 Uiso 0.347(19) 1 calc R U P I 2
H99F H 0.638684 0.742668 0.926741 0.218 Uiso 0.347(19) 1 calc R U P I 2
C237 C 0.7252(16) 0.692(2) 0.9577(6) 0.125(10) Uani 0.347(19) 1 d D U P I 2
H23O H 0.683538 0.674419 0.973123 0.188 Uiso 0.347(19) 1 calc R U P I 2
H23P H 0.751585 0.736570 0.970215 0.188 Uiso 0.347(19) 1 calc R U P I 2
H23Q H 0.755380 0.664965 0.960189 0.188 Uiso 0.347(19) 1 calc R U P I 2
C238 C 0.1412(19) 0.484(2) 0.8546(7) 0.114(9) Uani 0.341(16) 1 d D U P J 2
H23R H 0.177771 0.518509 0.873150 0.171 Uiso 0.341(16) 1 calc R U P J 2
H23S H 0.153688 0.443925 0.852698 0.171 Uiso 0.341(16) 1 calc R U P J 2
H23T H 0.095824 0.475380 0.866528 0.171 Uiso 0.341(16) 1 calc R U P J 2
C1N C 0.1507(17) 0.5805(9) 0.8230(16) 0.143(11) Uani 0.341(16) 1 d D U P J 2
H1NA H 0.162703 0.601887 0.797272 0.214 Uiso 0.341(16) 1 calc R U P J 2
H1NB H 0.189926 0.599056 0.845576 0.214 Uiso 0.341(16) 1 calc R U P J 2
H1NC H 0.108237 0.587315 0.832968 0.214 Uiso 0.341(16) 1 calc R U P J 2
C1O C 0.0646(9) 0.4769(15) 0.7884(10) 0.105(8) Uani 0.341(16) 1 d D U P J 2
H1OA H 0.052675 0.430172 0.779458 0.158 Uiso 0.341(16) 1 calc R U P J 2
H1OB H 0.063697 0.499194 0.763067 0.158 Uiso 0.341(16) 1 calc R U P J 2
H1OC H 0.030243 0.483983 0.807267 0.158 Uiso 0.341(16) 1 calc R U P J 2
C239 C 0.4151(7) -0.1014(5) 0.6121(4) 0.0874(19) Uani 0.614(15) 1 d D U P G 2
C1P C 0.4002(9) -0.1101(8) 0.5637(4) 0.099(3) Uani 0.614(15) 1 d D U P G 2
H1PA H 0.376600 -0.079938 0.555426 0.149 Uiso 0.614(15) 1 calc R U P G 2
H1PB H 0.369589 -0.154904 0.553746 0.149 Uiso 0.614(15) 1 calc R U P G 2
H1PC H 0.444679 -0.101197 0.550524 0.149 Uiso 0.614(15) 1 calc R U P G 2
C1Q C 0.3435(8) -0.1214(6) 0.6314(6) 0.099(3) Uani 0.614(15) 1 d D U P G 2
H1QA H 0.350442 -0.130409 0.660938 0.149 Uiso 0.614(15) 1 calc R U P G 2
H1QB H 0.310660 -0.160543 0.614222 0.149 Uiso 0.614(15) 1 calc R U P G 2
H1QC H 0.324082 -0.085984 0.631440 0.149 Uiso 0.614(15) 1 calc R U P G 2
C1R C 0.4559(10) -0.1452(5) 0.6260(5) 0.100(3) Uani 0.614(15) 1 d D U P G 2
H1RA H 0.500540 -0.134466 0.612869 0.151 Uiso 0.614(15) 1 calc R U P G 2
H1RB H 0.427645 -0.190868 0.616653 0.151 Uiso 0.614(15) 1 calc R U P G 2
H1RC H 0.465630 -0.138321 0.657278 0.151 Uiso 0.614(15) 1 calc R U P G 2
C41A C 0.8253(12) 0.2735(11) 0.4606(4) 0.066(3) Uani 0.459(14) 1 d D U P F 2
H41D H 0.864664 0.302984 0.447859 0.099 Uiso 0.459(14) 1 calc R U P F 2
H41E H 0.782200 0.283177 0.453450 0.099 Uiso 0.459(14) 1 calc R U P F 2
H41F H 0.818588 0.228458 0.449244 0.099 Uiso 0.459(14) 1 calc R U P F 2
C77A C 0.9117(8) 0.2773(9) 0.5236(7) 0.076(3) Uani 0.459(14) 1 d D U P F 2
H77D H 0.911392 0.233287 0.514168 0.115 Uiso 0.459(14) 1 calc R U P F 2
H77E H 0.920303 0.286093 0.554908 0.115 Uiso 0.459(14) 1 calc R U P F 2
H77F H 0.949204 0.308919 0.510830 0.115 Uiso 0.459(14) 1 calc R U P F 2
C240 C 0.7767(10) 0.2289(6) 0.5254(5) 0.072(3) Uani 0.459(14) 1 d D U P F 2
H24A H 0.777577 0.185529 0.515246 0.108 Uiso 0.459(14) 1 calc R U P F 2
H24B H 0.732466 0.233265 0.513954 0.108 Uiso 0.459(14) 1 calc R U P F 2
H24C H 0.780014 0.234748 0.556841 0.108 Uiso 0.459(14) 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Eu1 Ti1 3.3894(7) . ?
Eu1 Ti4 3.4084(7) . ?
Eu1 Ti7 3.8991(7) . ?
Eu1 Ti5 3.4371(7) . ?
Eu1 O8 2.397(3) . ?
Eu1 O22 2.351(3) . ?
Eu1 O30 2.577(3) . ?
Eu1 O34 2.364(3) . ?
Eu1 O23 2.333(3) . ?
Eu1 O27 2.327(3) . ?
Eu1 O2 2.452(3) . ?
Eu1 O33 2.459(3) . ?
Eu2 Ti6 3.3578(7) . ?
Eu2 Ti2 3.4104(8) . ?
Eu2 O24 2.388(3) . ?
Eu2 O26 2.382(3) . ?
Eu2 O32 2.387(3) . ?
Eu2 O40 2.409(3) . ?
Eu2 O3 2.530(3) . ?
Eu2 O13 2.355(3) . ?
Eu2 O7 2.363(3) . ?
Eu2 O37 3.151(3) . ?
Eu2 O39 2.497(3) . ?
Eu2 C52 3.125(4) . ?
Ti1 Ti6 3.1273(9) . ?
Ti1 O1 2.058(3) . ?
Ti1 O4 1.951(3) . ?
Ti1 O6 2.000(3) . ?
Ti1 O8 1.781(3) . ?
Ti1 O14 2.053(3) . ?
Ti1 O30 1.922(3) . ?
Ti4 O8 1.946(3) . ?
Ti4 O22 1.822(3) . ?
Ti4 O36 2.112(3) . ?
Ti4 O25 2.043(3) . ?
Ti4 O29 2.040(3) . ?
Ti4 O31 1.792(3) . ?
Ti6 O1 1.954(3) . ?
Ti6 O4 2.049(3) . ?
Ti6 O16 1.998(3) . ?
Ti6 O24 1.781(3) . ?
Ti6 O3 1.903(3) . ?
Ti6 O15 2.047(3) . ?
Ti7 O18 1.994(3) . ?
Ti7 O30 1.810(3) . ?
Ti7 O43 2.053(3) . ?
Ti7 O3 1.840(3) . ?
Ti7 O17 1.980(3) . ?
Ti7 O37 2.070(3) . ?
Ti2 O10 2.080(3) . ?
Ti2 O20 2.079(3) . ?
Ti2 O24 1.931(3) . ?
Ti2 O26 1.833(3) . ?
Ti2 O35 2.047(3) . ?
Ti2 O19 1.791(4) . ?
Ti5 O12 2.041(3) . ?
Ti5 O22 1.940(3) . ?
Ti5 O28 1.979(3) . ?
Ti5 O38 2.080(3) . ?
Ti5 O42 1.804(3) . ?
Ti5 O33 1.877(3) . ?
Ti3 O26 1.932(3) . ?
Ti3 O11 2.040(3) . ?
Ti3 O9 2.089(4) . ?
Ti3 O39 1.879(4) . ?
Ti3 O5 2.015(4) . ?
Ti3 O41 1.829(4) . ?
Cl1 C163 1.742(8) . ?
Cl4 C163 1.748(8) . ?
O1 C4 1.446(5) . ?
O4 C147 1.463(7) . ?
O4 C1D 1.437(9) . ?
O6 C24 1.288(5) . ?
O10 C26 1.267(5) . ?
O12 C8 1.268(5) . ?
O14 C42 1.259(5) . ?
O16 C40 1.291(5) . ?
O18 C112 1.276(5) . ?
O20 C60 1.259(6) . ?
O28 C62 1.290(5) . ?
O32 C126 1.240(6) . ?
O34 C24 1.247(5) . ?
O36 C8 1.252(5) . ?
O38 C10 1.244(6) . ?
O40 C40 1.243(5) . ?
O42 C224 1.414(7) . ?
O43 C104 1.265(5) . ?
O11 C26 1.260(5) . ?
O23 C112 1.248(5) . ?
O25 C42 1.275(5) . ?
O13 C22 1.243(5) . ?
O27 C104 1.256(5) . ?
O7 C52 1.256(5) . ?
O29 C10 1.272(6) . ?
O15 C60 1.264(6) . ?
O31 C85 1.402(8) . ?
O2 C62 1.259(5) . ?
O33 C146 1.431(6) . ?
O17 C22 1.294(5) . ?
O35 C64 1.259(6) . ?
O9 C64 1.268(6) . ?
O37 C52 1.265(5) . ?
O19 C27 1.423(8) . ?
O19 C27A 1.472(13) . ?
O39 C149 1.432(7) . ?
O5 C126 1.290(6) . ?
O41 C111 1.450(11) . ?
O41 C232 1.443(15) . ?
C1 H1 0.9500 . ?
C1 C6 1.377(6) . ?
C1 C74 1.396(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C198 1.497(7) . ?
C6 C18 1.410(7) . ?
C6 C110 1.533(7) . ?
C8 C50 1.495(6) . ?
C10 C16 1.504(6) . ?
C12 H12 0.9500 . ?
C12 C74 1.398(6) . ?
C12 C78 1.388(6) . ?
C14 C22 1.489(6) . ?
C14 C48 1.400(7) . ?
C14 C92 1.385(6) . ?
C16 C38 1.388(7) . ?
C16 C144 1.379(7) . ?
C18 H18 0.9500 . ?
C18 C78 1.398(7) . ?
C20 H20 0.9500 . ?
C20 C32 1.390(7) . ?
C20 C46 1.389(6) . ?
C24 C58 1.480(6) . ?
C26 C44 1.480(7) . ?
C28 H28 0.9500 . ?
C28 C114 1.373(8) . ?
C28 C125 1.391(8) . ?
C30 C42 1.484(6) . ?
C30 C72 1.386(7) . ?
C30 C148 1.389(7) . ?
C32 C118 1.537(7) . ?
C32 C174 1.408(7) . ?
C34 H34 0.9500 . ?
C34 C44 1.394(6) . ?
C34 C80 1.393(7) . ?
C36 H36 0.9500 . ?
C36 C120 1.376(7) . ?
C36 C158 1.405(7) . ?
C38 H38 0.9500 . ?
C38 C106 1.387(7) . ?
C40 C70 1.498(6) . ?
C44 C154 1.397(7) . ?
C46 C62 1.482(6) . ?
C46 C66 1.387(7) . ?
C48 H48 0.9500 . ?
C48 C182 1.404(7) . ?
C50 C96 1.375(7) . ?
C50 C194 1.391(7) . ?
C52 C122 1.490(6) . ?
C54 H54 0.9500 . ?
C54 C102 1.412(7) . ?
C54 C108 1.382(7) . ?
C56 H56 0.9500 . ?
C56 C70 1.392(6) . ?
C56 C132 1.404(7) . ?
C58 C68 1.395(6) . ?
C58 C138 1.383(7) . ?
C60 C120 1.497(6) . ?
C64 C114 1.497(7) . ?
C66 H66 0.9500 . ?
C66 C130 1.380(6) . ?
C68 H68 0.9500 . ?
C68 C98 1.391(7) . ?
C70 C124 1.389(6) . ?
C72 H72 0.9500 . ?
C72 C212 1.388(7) . ?
C74 C104 1.501(6) . ?
C76 H76 0.9500 . ?
C76 C122 1.383(6) . ?
C76 C134 1.390(7) . ?
C78 C218 1.530(6) . ?
C80 C82 1.395(7) . ?
C80 C178 1.524(7) . ?
C82 H82 0.9500 . ?
C82 C94 1.399(8) . ?
C84 H84 0.9500 . ?
C84 C128 1.391(7) . ?
C84 C132 1.387(7) . ?
C86 H86 0.9500 . ?
C86 C156 1.372(7) . ?
C86 C162 1.387(7) . ?
C88 C90 1.391(7) . ?
C88 C112 1.489(6) . ?
C88 C116 1.380(7) . ?
C90 H90 0.9500 . ?
C90 C108 1.398(7) . ?
C92 H92 0.9500 . ?
C92 C140 1.405(7) . ?
C94 C154 1.392(8) . ?
C94 C204 1.548(8) . ?
C96 H96 0.9500 . ?
C96 C196 1.396(8) . ?
C98 C170 1.393(8) . ?
C98 C214 1.538(8) . ?
C100 H100 0.9500 . ?
C100 C122 1.384(6) . ?
C100 C188 1.385(8) . ?
C102 C116 1.394(7) . ?
C102 C33 1.523(7) . ?
C106 C136 1.398(8) . ?
C106 C65 1.543(8) . ?
C108 C160 1.544(7) . ?
C110 C200 1.528(8) . ?
C110 C63 1.527(9) . ?
C110 C129 1.527(8) . ?
C114 C142 1.412(8) . ?
C116 H116 0.9500 . ?
C118 C17 1.516(10) . ?
C118 C75 1.517(9) . ?
C118 C167 1.530(9) . ?
C120 C168 1.379(7) . ?
C124 H124 0.9500 . ?
C124 C128 1.403(7) . ?
C126 C156 1.504(7) . ?
C128 C29 1.544(7) . ?
C130 C174 1.404(7) . ?
C130 C226 1.535(8) . ?
C132 C176 1.541(7) . ?
C134 C184 1.388(8) . ?
C134 C222 1.551(8) . ?
C136 H136 0.9500 . ?
C136 C164 1.397(8) . ?
C138 H138 0.9500 . ?
C138 C123 1.396(7) . ?
C140 C150 1.383(8) . ?
C140 C229 1.550(8) . ?
C142 H142 0.9500 . ?
C142 C210 1.393(8) . ?
C144 H144 0.9500 . ?
C144 C164 1.387(6) . ?
C146 H14A 0.9900 . ?
C146 H14B 0.9900 . ?
C146 C172 1.509(8) . ?
C148 H148 0.9500 . ?
C148 C135 1.401(8) . ?
C150 H150 0.9500 . ?
C150 C182 1.396(7) . ?
C152 H152 0.9500 . ?
C152 C158 1.384(10) . ?
C152 C190 1.394(9) . ?
C154 H154 0.9500 . ?
C156 C145 1.410(9) . ?
C156 C235 1.429(14) . ?
C158 C159 1.527(9) . ?
C160 C37 1.494(14) . ?
C160 C199 1.518(14) . ?
C160 C101 1.528(13) . ?
C160 C236 1.520(14) . ?
C160 C1M 1.491(15) . ?
C160 C37A 1.523(13) . ?
C162 C119 1.377(8) . ?
C162 C133 1.540(9) . ?
C164 C59 1.540(8) . ?
C166 H166 0.9500 . ?
C166 C196 1.387(10) . ?
C166 C31 1.383(10) . ?
C168 H168 0.9500 . ?
C168 C190 1.397(7) . ?
C170 H170 0.9500 . ?
C170 C123 1.391(8) . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C174 H174 0.9500 . ?
C176 C208 1.537(9) . ?
C176 C121 1.522(9) . ?
C176 C69 1.530(9) . ?
C178 C180 1.554(9) . ?
C178 C186 1.521(9) . ?
C178 C137 1.510(9) . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C182 C228 1.541(12) . ?
C182 C233 1.548(13) . ?
C184 H184 0.9500 . ?
C184 C188 1.388(9) . ?
C186 H18D 0.9800 . ?
C186 H18E 0.9800 . ?
C186 H18F 0.9800 . ?
C188 C157 1.535(14) . ?
C188 C239 1.541(11) . ?
C190 C73 1.547(9) . ?
C192 H19A 0.9800 . ?
C192 H19B 0.9800 . ?
C192 H19C 0.9800 . ?
C192 C29 1.528(8) . ?
C194 H194 0.9500 . ?
C194 C31 1.401(8) . ?
C196 C89 1.544(12) . ?
C196 C89A 1.566(16) . ?
C198 H19D 0.9800 . ?
C198 H19E 0.9800 . ?
C198 H19F 0.9800 . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C202 C29 1.528(8) . ?
C204 C35 1.441(10) . ?
C204 C9 1.508(10) . ?
C204 C173 1.556(11) . ?
C208 H20G 0.9800 . ?
C208 H20H 0.9800 . ?
C208 H20I 0.9800 . ?
C210 C61 1.390(10) . ?
C210 C165 1.528(11) . ?
C210 C234 1.524(17) . ?
C212 C115 1.571(12) . ?
C212 C2 1.382(8) . ?
C212 C1A 1.545(13) . ?
C214 C23 1.547(12) . ?
C214 C3 1.554(11) . ?
C214 C105 1.455(11) . ?
C216 H21A 0.9800 . ?
C216 H21B 0.9800 . ?
C216 H21C 0.9800 . ?
C216 C59 1.519(8) . ?
C218 C71 1.518(9) . ?
C218 C79 1.553(9) . ?
C218 C171 1.508(9) . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C220 C222 1.514(9) . ?
C222 C19 1.531(11) . ?
C222 C179 1.519(12) . ?
C224 H22D 0.9900 . ?
C224 H22E 0.9900 . ?
C224 C189 1.462(12) . ?
C226 C77 1.592(13) . ?
C226 C41 1.500(13) . ?
C226 C195 1.553(12) . ?
C226 C41A 1.536(14) . ?
C226 C77A 1.498(15) . ?
C226 C240 1.599(13) . ?
C228 C193 1.561(16) . ?
C228 C53 1.538(16) . ?
C228 C213 1.514(15) . ?
C229 C117 1.537(9) . ?
C229 C139 1.537(10) . ?
C229 C5 1.536(10) . ?
C115 C151 1.526(19) . ?
C115 C107 1.542(19) . ?
C115 C219 1.555(15) . ?
C29 C131 1.528(8) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C59 C15 1.537(9) . ?
C59 C161 1.528(9) . ?
C119 H119 0.9500 . ?
C119 H11D 0.9500 . ?
C119 C45 1.397(11) . ?
C119 C45A 1.483(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C125 1.395(10) . ?
C123 C39 1.531(8) . ?
C31 C155 1.544(10) . ?
C125 C127 1.525(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C127 C67 1.587(10) . ?
C127 C83 1.542(10) . ?
C127 C177 1.540(12) . ?
C2 H2 0.9500 . ?
C2 C135 1.396(9) . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C65 C141 1.556(12) . ?
C65 C95 1.501(11) . ?
C65 C97 1.493(11) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C33 C21 1.552(11) . ?
C33 C43 1.522(9) . ?
C33 C25 1.501(12) . ?
C133 C143 1.573(10) . ?
C133 C87 1.545(12) . ?
C133 C93 1.449(11) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C135 C183 1.540(10) . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C137 H13D 0.9800 . ?
C137 H13E 0.9800 . ?
C137 H13F 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C139 H13G 0.9800 . ?
C139 H13H 0.9800 . ?
C139 H13I 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C141 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C143 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C145 H145 0.9500 . ?
C145 C45 1.401(11) . ?
C73 C187 1.549(11) . ?
C73 C49 1.478(11) . ?
C73 C201 1.532(12) . ?
C147 H14I 0.9900 . ?
C147 H14J 0.9900 . ?
C147 C103 1.494(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C149 H14K 0.9900 . ?
C149 H14L 0.9900 . ?
C149 C91 1.499(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C19 H19G 0.9800 . ?
C19 H19H 0.9800 . ?
C19 H19I 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C155 C217 1.603(15) . ?
C155 C227 1.521(15) . ?
C155 C57 1.533(16) . ?
C155 C230 1.557(19) . ?
C155 C57A 1.484(19) . ?
C155 C13 1.541(16) . ?
C39 C81 1.457(14) . ?
C39 C169 1.538(11) . ?
C39 C175 1.527(10) . ?
C157 C207 1.539(18) . ?
C157 C209 1.517(18) . ?
C157 C223 1.54(2) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C159 C181 1.434(15) . ?
C159 C191 1.574(13) . ?
C159 C113 1.586(13) . ?
C159 C238 1.46(2) . ?
C159 C1N 1.629(18) . ?
C159 C1O 1.478(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C163 H16J 0.9900 . ?
C163 H16K 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C165 C211 1.564(18) . ?
C165 C221 1.509(18) . ?
C165 C225 1.499(19) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C167 H16D 0.9800 . ?
C167 H16E 0.9800 . ?
C167 H16F 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C169 H16G 0.9800 . ?
C169 H16H 0.9800 . ?
C169 H16I 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C205 1.412(12) . ?
C171 H17G 0.9800 . ?
C171 H17H 0.9800 . ?
C171 H17I 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C173 H17J 0.9800 . ?
C173 H17K 0.9800 . ?
C173 H17L 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C175 H17M 0.9800 . ?
C175 H17N 0.9800 . ?
C175 H17O 0.9800 . ?
C11 C45 1.578(12) . ?
C11 C203 1.477(9) . ?
C11 C51 1.482(9) . ?
C11 C7 1.486(10) . ?
C177 H17P 0.9800 . ?
C177 H17Q 0.9800 . ?
C177 H17R 0.9800 . ?
C89 C99 1.469(17) . ?
C89 C55 1.554(18) . ?
C89 C153 1.526(15) . ?
C179 H17S 0.9800 . ?
C179 H17T 0.9800 . ?
C179 H17U 0.9800 . ?
C181 H18G 0.9800 . ?
C181 H18H 0.9800 . ?
C181 H18I 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C183 C185 1.466(13) . ?
C183 C47 1.559(15) . ?
C183 C109 1.570(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C185 H18J 0.9800 . ?
C185 H18K 0.9800 . ?
C185 H18L 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C187 H18M 0.9800 . ?
C187 H18N 0.9800 . ?
C187 H18O 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C189 H18P 0.9800 . ?
C189 H18Q 0.9800 . ?
C189 H18R 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C191 H19J 0.9800 . ?
C191 H19K 0.9800 . ?
C191 H19L 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C193 H19M 0.9800 . ?
C193 H19N 0.9800 . ?
C193 H19O 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C195 H19P 0.9800 . ?
C195 H19Q 0.9800 . ?
C195 H19R 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C197 H19S 0.9800 . ?
C197 H19T 0.9800 . ?
C197 H19U 0.9800 . ?
C197 C111 1.51(3) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C199 H19V 0.9800 . ?
C199 H19W 0.9800 . ?
C199 H19X 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C201 H20J 0.9800 . ?
C201 H20K 0.9800 . ?
C201 H20L 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C203 H20M 0.9800 . ?
C203 H20N 0.9800 . ?
C203 H20O 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C205 H20P 0.9800 . ?
C205 H20Q 0.9800 . ?
C205 H20R 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C207 H20S 0.9800 . ?
C207 H20T 0.9800 . ?
C207 H20U 0.9800 . ?
C209 H20V 0.9800 . ?
C209 H20W 0.9800 . ?
C209 H20X 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C211 H21G 0.9800 . ?
C211 H21H 0.9800 . ?
C211 H21I 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C213 H21J 0.9800 . ?
C213 H21K 0.9800 . ?
C213 H21L 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C217 H21M 0.9800 . ?
C217 H21N 0.9800 . ?
C217 H21O 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C219 H21P 0.9800 . ?
C219 H21Q 0.9800 . ?
C219 H21R 0.9800 . ?
C221 H22F 0.9800 . ?
C221 H22G 0.9800 . ?
C221 H22H 0.9800 . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C223 H22I 0.9800 . ?
C223 H22J 0.9800 . ?
C223 H22K 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C225 H22L 0.9800 . ?
C225 H22M 0.9800 . ?
C225 H22N 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C227 H22O 0.9800 . ?
C227 H22P 0.9800 . ?
C227 H22Q 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C215 H21S 0.9800 . ?
C215 H21T 0.9800 . ?
C215 H21U 0.9800 . ?
C215 C27 1.498(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C206 1.474(19) . ?
C206 H20Y 0.9800 . ?
C206 H 0.9800 . ?
C206 HA 0.9800 . ?
C230 H23D 0.9800 . ?
C230 H23E 0.9800 . ?
C230 H23F 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C13 H13J 0.9800 . ?
C13 H13K 0.9800 . ?
C13 H13L 0.9800 . ?
C231 H23G 0.9800 . ?
C231 H23H 0.9800 . ?
C231 H23I 0.9800 . ?
C231 C1A 1.520(19) . ?
C1A C1B 1.534(16) . ?
C1A C1C 1.51(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.500(14) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C232 H23J 0.9900 . ?
C232 H23K 0.9900 . ?
C232 C1F 1.50(3) . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
C233 C1G 1.516(16) . ?
C233 C53A 1.543(18) . ?
C233 C1H 1.567(17) . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C234 C1I 1.51(2) . ?
C234 C1J 1.56(2) . ?
C234 C1K 1.50(2) . ?
C1I H1IA 0.9800 . ?
C1I H1IB 0.9800 . ?
C1I H1IC 0.9800 . ?
C1J H1JA 0.9800 . ?
C1J H1JB 0.9800 . ?
C1J H1JC 0.9800 . ?
C1K H1KA 0.9800 . ?
C1K H1KB 0.9800 . ?
C1K H1KC 0.9800 . ?
C235 H235 0.9500 . ?
C235 C45A 1.420(16) . ?
C11A C45A 1.577(13) . ?
C11A C1L 1.465(10) . ?
C11A C51A 1.472(10) . ?
C11A C7A 1.479(11) . ?
C1L H1LA 0.9800 . ?
C1L H1LB 0.9800 . ?
C1L H1LC 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C236 H23L 0.9800 . ?
C236 H23M 0.9800 . ?
C236 H23N 0.9800 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C55A C89A 1.57(2) . ?
C89A C99A 1.48(2) . ?
C89A C237 1.544(19) . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
C237 H23O 0.9800 . ?
C237 H23P 0.9800 . ?
C237 H23Q 0.9800 . ?
C238 H23R 0.9800 . ?
C238 H23S 0.9800 . ?
C238 H23T 0.9800 . ?
C1N H1NA 0.9800 . ?
C1N H1NB 0.9800 . ?
C1N H1NC 0.9800 . ?
C1O H1OA 0.9800 . ?
C1O H1OB 0.9800 . ?
C1O H1OC 0.9800 . ?
C239 C1P 1.518(15) . ?
C239 C1Q 1.545(15) . ?
C239 C1R 1.535(18) . ?
C1P H1PA 0.9800 . ?
C1P H1PB 0.9800 . ?
C1P H1PC 0.9800 . ?
C1Q H1QA 0.9800 . ?
C1Q H1QB 0.9800 . ?
C1Q H1QC 0.9800 . ?
C1R H1RA 0.9800 . ?
C1R H1RB 0.9800 . ?
C1R H1RC 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?

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
Ti1 Eu1 Ti4 63.028(16) . . ?
Ti1 Eu1 Ti7 56.108(15) . . ?
Ti1 Eu1 Ti5 116.782(18) . . ?
Ti4 Eu1 Ti7 115.615(17) . . ?
Ti4 Eu1 Ti5 60.608(18) . . ?
Ti5 Eu1 Ti7 170.696(18) . . ?
O8 Eu1 Ti1 30.06(6) . . ?
O8 Eu1 Ti4 33.82(6) . . ?
O8 Eu1 Ti7 82.27(6) . . ?
O8 Eu1 Ti5 92.75(6) . . ?
O8 Eu1 O30 62.60(9) . . ?
O8 Eu1 O2 125.51(10) . . ?
O8 Eu1 O33 115.95(9) . . ?
O22 Eu1 Ti1 92.95(7) . . ?
O22 Eu1 Ti4 30.38(7) . . ?
O22 Eu1 Ti7 145.38(7) . . ?
O22 Eu1 Ti5 32.86(7) . . ?
O22 Eu1 O8 64.20(9) . . ?
O22 Eu1 O30 126.75(9) . . ?
O22 Eu1 O34 94.26(10) . . ?
O22 Eu1 O2 74.62(10) . . ?
O22 Eu1 O33 64.39(10) . . ?
O30 Eu1 Ti1 34.28(6) . . ?
O30 Eu1 Ti4 96.40(6) . . ?
O30 Eu1 Ti7 22.49(6) . . ?
O30 Eu1 Ti5 149.15(6) . . ?
O34 Eu1 Ti1 64.67(7) . . ?
O34 Eu1 Ti4 85.94(7) . . ?
O34 Eu1 Ti7 86.24(7) . . ?
O34 Eu1 Ti5 85.00(7) . . ?
O34 Eu1 O8 77.47(10) . . ?
O34 Eu1 O30 72.27(9) . . ?
O34 Eu1 O2 141.77(10) . . ?
O34 Eu1 O33 70.97(10) . . ?
O23 Eu1 Ti1 86.43(8) . . ?
O23 Eu1 Ti4 98.97(8) . . ?
O23 Eu1 Ti7 60.05(7) . . ?
O23 Eu1 Ti5 127.83(7) . . ?
O23 Eu1 O8 87.39(11) . . ?
O23 Eu1 O22 107.57(11) . . ?
O23 Eu1 O30 72.52(9) . . ?
O23 Eu1 O34 144.77(10) . . ?
O23 Eu1 O2 72.23(11) . . ?
O23 Eu1 O33 143.43(10) . . ?
O27 Eu1 Ti1 115.30(7) . . ?
O27 Eu1 Ti4 167.21(8) . . ?
O27 Eu1 Ti7 68.48(7) . . ?
O27 Eu1 Ti5 113.29(8) . . ?
O27 Eu1 O8 145.29(10) . . ?
O27 Eu1 O22 145.95(10) . . ?
O27 Eu1 O30 84.58(9) . . ?
O27 Eu1 O34 82.20(11) . . ?
O27 Eu1 O23 93.49(12) . . ?
O27 Eu1 O2 87.32(10) . . ?
O27 Eu1 O33 82.67(10) . . ?
O2 Eu1 Ti1 150.12(8) . . ?
O2 Eu1 Ti4 99.16(7) . . ?
O2 Eu1 Ti7 123.57(7) . . ?
O2 Eu1 Ti5 65.69(7) . . ?
O2 Eu1 O30 143.19(10) . . ?
O2 Eu1 O33 71.27(10) . . ?
O33 Eu1 Ti1 128.09(7) . . ?
O33 Eu1 Ti4 88.95(7) . . ?
O33 Eu1 Ti7 145.50(7) . . ?
O33 Eu1 Ti5 31.98(7) . . ?
O33 Eu1 O30 142.34(9) . . ?
Ti6 Eu2 Ti2 63.571(18) . . ?
O24 Eu2 Ti6 30.59(7) . . ?
O24 Eu2 Ti2 33.37(7) . . ?
O24 Eu2 O40 76.91(10) . . ?
O24 Eu2 O3 63.41(9) . . ?
O24 Eu2 O37 116.96(8) . . ?
O24 Eu2 O39 114.25(10) . . ?
O24 Eu2 C52 134.38(10) . . ?
O26 Eu2 Ti6 94.43(7) . . ?
O26 Eu2 Ti2 30.88(7) . . ?
O26 Eu2 O24 64.19(10) . . ?
O26 Eu2 O32 75.73(11) . . ?
O26 Eu2 O40 97.69(11) . . ?
O26 Eu2 O3 127.42(10) . . ?
O26 Eu2 O37 163.65(10) . . ?
O26 Eu2 O39 64.03(11) . . ?
O26 Eu2 C52 161.41(10) . . ?
O32 Eu2 Ti6 150.59(9) . . ?
O32 Eu2 Ti2 102.65(8) . . ?
O32 Eu2 O24 128.72(11) . . ?
O32 Eu2 O40 141.66(11) . . ?
O32 Eu2 O3 139.16(10) . . ?
O32 Eu2 O37 93.31(9) . . ?
O32 Eu2 O39 70.41(11) . . ?
O32 Eu2 C52 88.88(11) . . ?
O40 Eu2 Ti6 66.31(7) . . ?
O40 Eu2 Ti2 85.94(8) . . ?
O40 Eu2 O3 74.63(9) . . ?
O40 Eu2 O37 98.39(9) . . ?
O40 Eu2 O39 72.83(10) . . ?
O40 Eu2 C52 87.87(11) . . ?
O3 Eu2 Ti6 34.20(7) . . ?
O3 Eu2 Ti2 96.77(7) . . ?
O3 Eu2 O37 55.14(8) . . ?
O3 Eu2 C52 71.15(10) . . ?
O13 Eu2 Ti6 82.50(7) . . ?
O13 Eu2 Ti2 89.15(8) . . ?
O13 Eu2 O24 81.26(10) . . ?
O13 Eu2 O26 94.43(11) . . ?
O13 Eu2 O32 70.96(11) . . ?
O13 Eu2 O40 147.21(10) . . ?
O13 Eu2 O3 73.80(10) . . ?
O13 Eu2 O7 107.04(12) . . ?
O13 Eu2 O37 70.25(10) . . ?
O13 Eu2 O39 139.33(10) . . ?
O13 Eu2 C52 90.23(11) . . ?
O7 Eu2 Ti6 118.14(8) . . ?
O7 Eu2 Ti2 163.80(9) . . ?
O7 Eu2 O24 147.85(11) . . ?
O7 Eu2 O26 142.52(11) . . ?
O7 Eu2 O32 82.62(12) . . ?
O7 Eu2 O40 80.74(12) . . ?
O7 Eu2 O3 88.60(10) . . ?
O7 Eu2 O37 44.36(10) . . ?
O7 Eu2 O39 80.08(11) . . ?
O7 Eu2 C52 21.19(11) . . ?
O37 Eu2 Ti6 89.31(5) . . ?
O37 Eu2 Ti2 148.29(6) . . ?
O39 Eu2 Ti6 130.40(8) . . ?
O39 Eu2 Ti2 87.22(8) . . ?
O39 Eu2 O3 146.83(10) . . ?
O39 Eu2 O37 124.16(10) . . ?
O39 Eu2 C52 101.25(11) . . ?
C52 Eu2 Ti6 104.02(7) . . ?
C52 Eu2 Ti2 167.55(7) . . ?
C52 Eu2 O37 23.25(10) . . ?
Ti6 Ti1 Eu1 127.78(3) . . ?
O1 Ti1 Eu1 141.83(8) . . ?
O1 Ti1 Ti6 37.62(8) . . ?
O4 Ti1 Eu1 111.53(9) . . ?
O4 Ti1 Ti6 39.71(8) . . ?
O4 Ti1 O1 74.88(11) . . ?
O4 Ti1 O6 160.55(12) . . ?
O4 Ti1 O14 90.39(12) . . ?
O6 Ti1 Eu1 85.77(8) . . ?
O6 Ti1 Ti6 122.48(8) . . ?
O6 Ti1 O1 86.02(11) . . ?
O6 Ti1 O14 85.43(12) . . ?
O8 Ti1 Eu1 42.39(9) . . ?
O8 Ti1 Ti6 136.32(10) . . ?
O8 Ti1 O1 172.86(13) . . ?
O8 Ti1 O4 98.28(12) . . ?
O8 Ti1 O6 100.66(12) . . ?
O8 Ti1 O14 89.31(12) . . ?
O8 Ti1 O30 88.63(12) . . ?
O14 Ti1 Eu1 127.61(8) . . ?
O14 Ti1 Ti6 99.84(9) . . ?
O14 Ti1 O1 88.70(11) . . ?
O30 Ti1 Eu1 49.04(8) . . ?
O30 Ti1 Ti6 84.70(8) . . ?
O30 Ti1 O1 93.88(11) . . ?
O30 Ti1 O4 94.30(12) . . ?
O30 Ti1 O6 90.58(12) . . ?
O30 Ti1 O14 175.10(13) . . ?
O8 Ti4 Eu1 43.27(8) . . ?
O8 Ti4 O36 88.97(11) . . ?
O8 Ti4 O25 86.20(12) . . ?
O8 Ti4 O29 170.50(14) . . ?
O22 Ti4 Eu1 40.76(8) . . ?
O22 Ti4 O8 84.02(12) . . ?
O22 Ti4 O36 89.29(13) . . ?
O22 Ti4 O25 165.05(13) . . ?
O22 Ti4 O29 91.52(12) . . ?
O36 Ti4 Eu1 89.29(8) . . ?
O25 Ti4 Eu1 128.60(8) . . ?
O25 Ti4 O36 79.23(12) . . ?
O29 Ti4 Eu1 131.82(10) . . ?
O29 Ti4 O36 82.56(13) . . ?
O29 Ti4 O25 96.40(12) . . ?
O31 Ti4 Eu1 101.44(11) . . ?
O31 Ti4 O8 98.44(13) . . ?
O31 Ti4 O22 99.16(15) . . ?
O31 Ti4 O36 169.26(14) . . ?
O31 Ti4 O25 93.44(15) . . ?
O31 Ti4 O29 90.54(14) . . ?
Ti1 Ti6 Eu2 126.95(3) . . ?
O1 Ti6 Eu2 110.51(8) . . ?
O1 Ti6 Ti1 40.00(8) . . ?
O1 Ti6 O4 75.01(11) . . ?
O1 Ti6 O16 161.79(12) . . ?
O1 Ti6 O15 91.40(12) . . ?
O4 Ti6 Eu2 141.57(9) . . ?
O4 Ti6 Ti1 37.46(8) . . ?
O16 Ti6 Eu2 85.33(8) . . ?
O16 Ti6 Ti1 123.14(9) . . ?
O16 Ti6 O4 87.01(11) . . ?
O16 Ti6 O15 85.12(13) . . ?
O24 Ti6 Eu2 43.03(9) . . ?
O24 Ti6 Ti1 137.95(10) . . ?
O24 Ti6 O1 99.42(13) . . ?
O24 Ti6 O4 173.63(13) . . ?
O24 Ti6 O16 98.37(13) . . ?
O24 Ti6 O3 89.16(13) . . ?
O24 Ti6 O15 88.78(13) . . ?
O3 Ti6 Eu2 48.33(8) . . ?
O3 Ti6 Ti1 84.49(9) . . ?
O3 Ti6 O1 93.62(12) . . ?
O3 Ti6 O4 94.22(12) . . ?
O3 Ti6 O16 90.49(13) . . ?
O3 Ti6 O15 174.83(13) . . ?
O15 Ti6 Eu2 128.33(9) . . ?
O15 Ti6 Ti1 100.19(9) . . ?
O15 Ti6 O4 88.28(12) . . ?
Eu2 Ti7 Eu1 159.74(2) . . ?
O18 Ti7 Eu1 75.17(8) . . ?
O18 Ti7 Eu2 105.57(9) . . ?
O18 Ti7 O43 85.58(13) . . ?
O18 Ti7 O37 86.72(13) . . ?
O30 Ti7 Eu1 33.00(9) . . ?
O30 Ti7 Eu2 128.45(9) . . ?
O30 Ti7 O18 94.50(12) . . ?
O30 Ti7 O43 92.78(13) . . ?
O30 Ti7 O3 98.61(13) . . ?
O30 Ti7 O17 92.81(12) . . ?
O30 Ti7 O37 174.60(14) . . ?
O43 Ti7 Eu1 65.17(9) . . ?
O43 Ti7 Eu2 134.92(9) . . ?
O43 Ti7 O37 82.07(13) . . ?
O3 Ti7 Eu1 125.27(9) . . ?
O3 Ti7 Eu2 35.11(8) . . ?
O3 Ti7 O18 92.69(13) . . ?
O3 Ti7 O43 168.59(13) . . ?
O3 Ti7 O17 96.03(13) . . ?
O3 Ti7 O37 86.58(13) . . ?
O17 Ti7 Eu1 106.44(8) . . ?
O17 Ti7 Eu2 77.29(8) . . ?
O17 Ti7 O18 167.66(13) . . ?
O17 Ti7 O43 84.14(13) . . ?
O17 Ti7 O37 85.10(13) . . ?
O37 Ti7 Eu1 143.28(10) . . ?
O37 Ti7 Eu2 55.93(10) . . ?
O10 Ti2 Eu2 88.19(9) . . ?
O20 Ti2 Eu2 126.92(9) . . ?
O20 Ti2 O10 78.73(13) . . ?
O24 Ti2 Eu2 42.86(8) . . ?
O24 Ti2 O10 90.43(13) . . ?
O24 Ti2 O20 85.62(12) . . ?
O24 Ti2 O35 171.28(14) . . ?
O26 Ti2 Eu2 41.82(9) . . ?
O26 Ti2 O10 90.00(14) . . ?
O26 Ti2 O20 165.00(14) . . ?
O26 Ti2 O24 84.60(12) . . ?
O26 Ti2 O35 90.44(13) . . ?
O35 Ti2 Eu2 131.43(10) . . ?
O35 Ti2 O10 82.40(13) . . ?
O35 Ti2 O20 97.75(13) . . ?
O19 Ti2 Eu2 106.56(11) . . ?
O19 Ti2 O10 165.19(15) . . ?
O19 Ti2 O20 91.03(15) . . ?
O19 Ti2 O24 99.51(14) . . ?
O19 Ti2 O26 101.78(16) . . ?
O19 Ti2 O35 88.50(15) . . ?
O12 Ti5 Eu1 98.48(9) . . ?
O12 Ti5 O38 85.11(13) . . ?
O22 Ti5 Eu1 41.11(8) . . ?
O22 Ti5 O12 90.07(12) . . ?
O22 Ti5 O28 87.23(13) . . ?
O22 Ti5 O38 85.16(12) . . ?
O28 Ti5 Eu1 84.18(9) . . ?
O28 Ti5 O12 172.30(14) . . ?
O28 Ti5 O38 87.48(13) . . ?
O38 Ti5 Eu1 125.82(10) . . ?
O42 Ti5 Eu1 143.07(11) . . ?
O42 Ti5 O12 87.46(14) . . ?
O42 Ti5 O22 175.51(14) . . ?
O42 Ti5 O28 94.75(15) . . ?
O42 Ti5 O38 90.89(15) . . ?
O42 Ti5 O33 99.51(15) . . ?
O33 Ti5 Eu1 43.94(10) . . ?
O33 Ti5 O12 94.05(13) . . ?
O33 Ti5 O22 84.40(12) . . ?
O33 Ti5 O28 92.86(13) . . ?
O33 Ti5 O38 169.52(14) . . ?
O26 Ti3 Eu2 41.77(9) . . ?
O26 Ti3 O11 91.12(13) . . ?
O26 Ti3 O9 85.43(13) . . ?
O26 Ti3 O5 89.09(13) . . ?
O11 Ti3 Eu2 99.06(9) . . ?
O11 Ti3 O9 83.93(15) . . ?
O9 Ti3 Eu2 126.92(10) . . ?
O39 Ti3 Eu2 44.95(10) . . ?
O39 Ti3 O26 85.56(14) . . ?
O39 Ti3 O11 90.60(15) . . ?
O39 Ti3 O9 169.36(14) . . ?
O39 Ti3 O5 94.34(15) . . ?
O5 Ti3 Eu2 84.36(9) . . ?
O5 Ti3 O11 175.06(15) . . ?
O5 Ti3 O9 91.17(14) . . ?
O41 Ti3 Eu2 143.77(14) . . ?
O41 Ti3 O26 174.36(17) . . ?
O41 Ti3 O11 88.64(15) . . ?
O41 Ti3 O9 88.94(17) . . ?
O41 Ti3 O39 100.08(17) . . ?
O41 Ti3 O5 90.67(16) . . ?
Ti6 O1 Ti1 102.38(13) . . ?
C4 O1 Ti1 129.4(2) . . ?
C4 O1 Ti6 126.6(2) . . ?
Ti1 O4 Ti6 102.82(12) . . ?
C147 O4 Ti1 123.2(4) . . ?
C147 O4 Ti6 129.4(4) . . ?
C1D O4 Ti1 129.2(5) . . ?
C1D O4 Ti6 125.8(5) . . ?
C24 O6 Ti1 125.4(3) . . ?
Ti1 O8 Eu1 107.55(12) . . ?
Ti1 O8 Ti4 144.85(16) . . ?
Ti4 O8 Eu1 102.91(11) . . ?
C26 O10 Ti2 130.6(3) . . ?
C8 O12 Ti5 135.9(3) . . ?
C42 O14 Ti1 134.7(3) . . ?
C40 O16 Ti6 127.4(3) . . ?
C112 O18 Ti7 134.3(3) . . ?
C60 O20 Ti2 135.4(3) . . ?
Ti4 O22 Eu1 108.86(12) . . ?
Ti4 O22 Ti5 133.30(15) . . ?
Ti5 O22 Eu1 106.03(13) . . ?
Ti6 O24 Eu2 106.38(13) . . ?
Ti6 O24 Ti2 147.63(17) . . ?
Ti2 O24 Eu2 103.78(11) . . ?
Ti2 O26 Eu2 107.30(12) . . ?
Ti2 O26 Ti3 132.43(17) . . ?
Ti3 O26 Eu2 105.52(14) . . ?
C62 O28 Ti5 129.3(3) . . ?
Ti1 O30 Eu1 96.68(10) . . ?
Ti7 O30 Eu1 124.51(13) . . ?
Ti7 O30 Ti1 135.73(16) . . ?
C126 O32 Eu2 138.3(3) . . ?
C24 O34 Eu1 140.0(3) . . ?
C8 O36 Ti4 129.4(3) . . ?
C10 O38 Ti5 132.7(3) . . ?
C40 O40 Eu2 136.4(3) . . ?
C224 O42 Ti5 146.6(4) . . ?
C104 O43 Ti7 145.9(3) . . ?
C26 O11 Ti3 135.0(3) . . ?
C112 O23 Eu1 145.5(3) . . ?
Ti6 O3 Eu2 97.48(11) . . ?
Ti7 O3 Eu2 120.16(13) . . ?
Ti7 O3 Ti6 136.03(15) . . ?
C42 O25 Ti4 133.1(3) . . ?
C22 O13 Eu2 141.9(3) . . ?
C104 O27 Eu1 130.3(3) . . ?
C52 O7 Eu2 116.0(3) . . ?
C10 O29 Ti4 130.8(3) . . ?
C60 O15 Ti6 135.2(3) . . ?
C85 O31 Ti4 138.3(5) . . ?
C62 O2 Eu1 133.7(3) . . ?
Ti5 O33 Eu1 104.09(14) . . ?
C146 O33 Eu1 126.6(3) . . ?
C146 O33 Ti5 128.5(3) . . ?
C22 O17 Ti7 132.7(3) . . ?
C64 O35 Ti2 133.0(3) . . ?
C64 O9 Ti3 130.7(3) . . ?
Ti7 O37 Eu2 91.10(11) . . ?
C52 O37 Eu2 77.2(2) . . ?
C52 O37 Ti7 143.2(3) . . ?
C27 O19 Ti2 147.7(7) . . ?
C27A O19 Ti2 139.9(8) . . ?
Ti3 O39 Eu2 102.94(15) . . ?
C149 O39 Eu2 126.7(3) . . ?
C149 O39 Ti3 130.2(3) . . ?
C126 O5 Ti3 125.3(3) . . ?
C111 O41 Ti3 148.0(8) . . ?
C232 O41 Ti3 146.7(10) . . ?
C6 C1 H1 119.3 . . ?
C6 C1 C74 121.4(4) . . ?
C74 C1 H1 119.3 . . ?
O1 C4 H4A 109.7 . . ?
O1 C4 H4B 109.7 . . ?
O1 C4 C198 109.9(4) . . ?
H4A C4 H4B 108.2 . . ?
C198 C4 H4A 109.7 . . ?
C198 C4 H4B 109.7 . . ?
C1 C6 C18 117.4(4) . . ?
C1 C6 C110 120.8(4) . . ?
C18 C6 C110 121.8(4) . . ?
O12 C8 C50 116.7(4) . . ?
O36 C8 O12 125.3(4) . . ?
O36 C8 C50 118.0(4) . . ?
O38 C10 O29 125.5(4) . . ?
O38 C10 C16 117.2(4) . . ?
O29 C10 C16 117.3(4) . . ?
C74 C12 H12 119.7 . . ?
C78 C12 H12 119.7 . . ?
C78 C12 C74 120.6(4) . . ?
C48 C14 C22 119.1(4) . . ?
C92 C14 C22 119.2(4) . . ?
C92 C14 C48 121.7(4) . . ?
C38 C16 C10 118.4(5) . . ?
C144 C16 C10 120.2(4) . . ?
C144 C16 C38 121.4(4) . . ?
C6 C18 H18 118.6 . . ?
C78 C18 C6 122.8(4) . . ?
C78 C18 H18 118.6 . . ?
C32 C20 H20 119.4 . . ?
C46 C20 H20 119.4 . . ?
C46 C20 C32 121.2(5) . . ?
O13 C22 O17 124.6(4) . . ?
O13 C22 C14 119.8(4) . . ?
O17 C22 C14 115.5(4) . . ?
O6 C24 C58 117.6(4) . . ?
O34 C24 O6 123.7(4) . . ?
O34 C24 C58 118.7(4) . . ?
O10 C26 C44 118.2(4) . . ?
O11 C26 O10 124.3(4) . . ?
O11 C26 C44 117.4(4) . . ?
C114 C28 H28 119.3 . . ?
C114 C28 C125 121.4(6) . . ?
C125 C28 H28 119.3 . . ?
C72 C30 C42 120.5(4) . . ?
C72 C30 C148 120.9(4) . . ?
C148 C30 C42 118.6(4) . . ?
C20 C32 C118 121.4(5) . . ?
C20 C32 C174 116.9(4) . . ?
C174 C32 C118 121.6(4) . . ?
C44 C34 H34 120.0 . . ?
C80 C34 H34 120.0 . . ?
C80 C34 C44 120.0(4) . . ?
C120 C36 H36 119.6 . . ?
C120 C36 C158 120.8(5) . . ?
C158 C36 H36 119.6 . . ?
C16 C38 H38 120.0 . . ?
C106 C38 C16 120.0(5) . . ?
C106 C38 H38 120.0 . . ?
O16 C40 C70 115.0(4) . . ?
O40 C40 O16 124.3(4) . . ?
O40 C40 C70 120.8(4) . . ?
O14 C42 O25 124.9(4) . . ?
O14 C42 C30 117.3(4) . . ?
O25 C42 C30 117.8(4) . . ?
C34 C44 C26 119.7(4) . . ?
C34 C44 C154 120.7(5) . . ?
C154 C44 C26 119.6(4) . . ?
C20 C46 C62 117.9(4) . . ?
C66 C46 C20 120.3(4) . . ?
C66 C46 C62 121.8(4) . . ?
C14 C48 H48 120.3 . . ?
C14 C48 C182 119.3(4) . . ?
C182 C48 H48 120.3 . . ?
C96 C50 C8 119.3(4) . . ?
C96 C50 C194 120.9(5) . . ?
C194 C50 C8 119.6(4) . . ?
O7 C52 Eu2 42.8(2) . . ?
O7 C52 O37 122.1(4) . . ?
O7 C52 C122 119.0(4) . . ?
O37 C52 Eu2 79.5(3) . . ?
O37 C52 C122 118.9(4) . . ?
C122 C52 Eu2 161.2(3) . . ?
C102 C54 H54 118.4 . . ?
C108 C54 H54 118.4 . . ?
C108 C54 C102 123.2(5) . . ?
C70 C56 H56 120.1 . . ?
C70 C56 C132 119.9(4) . . ?
C132 C56 H56 120.1 . . ?
C68 C58 C24 121.5(4) . . ?
C138 C58 C24 118.2(4) . . ?
C138 C58 C68 120.3(4) . . ?
O20 C60 O15 125.1(4) . . ?
O20 C60 C120 117.9(4) . . ?
O15 C60 C120 117.0(4) . . ?
O28 C62 C46 114.9(4) . . ?
O2 C62 O28 124.7(4) . . ?
O2 C62 C46 120.4(4) . . ?
O35 C64 O9 124.7(5) . . ?
O35 C64 C114 117.1(5) . . ?
O9 C64 C114 118.2(4) . . ?
C46 C66 H66 119.5 . . ?
C130 C66 C46 121.1(4) . . ?
C130 C66 H66 119.5 . . ?
C58 C68 H68 119.7 . . ?
C98 C68 C58 120.6(5) . . ?
C98 C68 H68 119.7 . . ?
C56 C70 C40 119.1(4) . . ?
C124 C70 C40 120.3(4) . . ?
C124 C70 C56 120.6(4) . . ?
C30 C72 H72 119.7 . . ?
C30 C72 C212 120.5(4) . . ?
C212 C72 H72 119.7 . . ?
C1 C74 C12 120.0(4) . . ?
C1 C74 C104 120.5(4) . . ?
C12 C74 C104 119.5(4) . . ?
C122 C76 H76 120.0 . . ?
C122 C76 C134 120.0(4) . . ?
C134 C76 H76 120.0 . . ?
C12 C78 C18 117.9(4) . . ?
C12 C78 C218 122.1(4) . . ?
C18 C78 C218 120.0(4) . . ?
C34 C80 C82 117.8(5) . . ?
C34 C80 C178 122.6(5) . . ?
C82 C80 C178 119.7(5) . . ?
C80 C82 H82 118.1 . . ?
C80 C82 C94 123.7(5) . . ?
C94 C82 H82 118.1 . . ?
C128 C84 H84 118.3 . . ?
C132 C84 H84 118.3 . . ?
C132 C84 C128 123.4(5) . . ?
C156 C86 H86 119.2 . . ?
C156 C86 C162 121.6(5) . . ?
C162 C86 H86 119.2 . . ?
C90 C88 C112 119.4(4) . . ?
C116 C88 C90 120.7(4) . . ?
C116 C88 C112 119.8(4) . . ?
C88 C90 H90 119.8 . . ?
C88 C90 C108 120.4(5) . . ?
C108 C90 H90 119.8 . . ?
C14 C92 H92 120.2 . . ?
C14 C92 C140 119.5(5) . . ?
C140 C92 H92 120.2 . . ?
C82 C94 C204 123.0(5) . . ?
C154 C94 C82 116.8(5) . . ?
C154 C94 C204 120.1(5) . . ?
C50 C96 H96 120.0 . . ?
C50 C96 C196 120.0(5) . . ?
C196 C96 H96 120.0 . . ?
C68 C98 C170 117.4(5) . . ?
C68 C98 C214 121.8(5) . . ?
C170 C98 C214 120.8(5) . . ?
C122 C100 H100 119.6 . . ?
C122 C100 C188 120.7(5) . . ?
C188 C100 H100 119.6 . . ?
C54 C102 C33 121.9(5) . . ?
C116 C102 C54 117.1(5) . . ?
C116 C102 C33 121.1(5) . . ?
O43 C104 C74 116.5(3) . . ?
O27 C104 O43 125.0(4) . . ?
O27 C104 C74 118.5(4) . . ?
C38 C106 C136 117.6(5) . . ?
C38 C106 C65 122.0(5) . . ?
C136 C106 C65 120.5(4) . . ?
C54 C108 C90 117.8(5) . . ?
C54 C108 C160 121.8(5) . . ?
C90 C108 C160 120.4(5) . . ?
C200 C110 C6 109.2(4) . . ?
C63 C110 C6 108.6(5) . . ?
C63 C110 C200 110.0(5) . . ?
C63 C110 C129 108.4(5) . . ?
C129 C110 C6 113.2(5) . . ?
C129 C110 C200 107.4(5) . . ?
O18 C112 C88 115.7(4) . . ?
O23 C112 O18 124.3(4) . . ?
O23 C112 C88 120.0(4) . . ?
C28 C114 C64 120.6(5) . . ?
C28 C114 C142 120.6(5) . . ?
C142 C114 C64 118.7(5) . . ?
C88 C116 C102 120.9(4) . . ?
C88 C116 H116 119.6 . . ?
C102 C116 H116 119.6 . . ?
C17 C118 C32 108.8(5) . . ?
C17 C118 C75 110.4(6) . . ?
C17 C118 C167 108.1(6) . . ?
C75 C118 C32 109.6(5) . . ?
C75 C118 C167 107.4(6) . . ?
C167 C118 C32 112.5(5) . . ?
C36 C120 C60 119.5(5) . . ?
C36 C120 C168 120.7(5) . . ?
C168 C120 C60 119.8(5) . . ?
C76 C122 C52 119.6(4) . . ?
C76 C122 C100 120.9(4) . . ?
C100 C122 C52 119.5(4) . . ?
C70 C124 H124 119.6 . . ?
C70 C124 C128 120.8(4) . . ?
C128 C124 H124 119.6 . . ?
O32 C126 O5 125.6(4) . . ?
O32 C126 C156 117.8(4) . . ?
O5 C126 C156 116.6(4) . . ?
C84 C128 C124 117.3(4) . . ?
C84 C128 C29 123.1(4) . . ?
C124 C128 C29 119.6(4) . . ?
C66 C130 C174 117.5(5) . . ?
C66 C130 C226 122.3(5) . . ?
C174 C130 C226 120.2(4) . . ?
C56 C132 C176 121.7(5) . . ?
C84 C132 C56 118.1(4) . . ?
C84 C132 C176 120.2(5) . . ?
C76 C134 C222 122.1(5) . . ?
C184 C134 C76 117.7(5) . . ?
C184 C134 C222 120.3(5) . . ?
C106 C136 H136 118.4 . . ?
C164 C136 C106 123.3(4) . . ?
C164 C136 H136 118.4 . . ?
C58 C138 H138 119.5 . . ?
C58 C138 C123 121.0(5) . . ?
C123 C138 H138 119.5 . . ?
C92 C140 C229 118.6(5) . . ?
C150 C140 C92 118.3(5) . . ?
C150 C140 C229 123.1(5) . . ?
C114 C142 H142 120.3 . . ?
C210 C142 C114 119.3(6) . . ?
C210 C142 H142 120.3 . . ?
C16 C144 H144 119.7 . . ?
C16 C144 C164 120.6(5) . . ?
C164 C144 H144 119.7 . . ?
O33 C146 H14A 109.5 . . ?
O33 C146 H14B 109.5 . . ?
O33 C146 C172 110.5(4) . . ?
H14A C146 H14B 108.1 . . ?
C172 C146 H14A 109.5 . . ?
C172 C146 H14B 109.5 . . ?
C30 C148 H148 120.1 . . ?
C30 C148 C135 119.8(5) . . ?
C135 C148 H148 120.1 . . ?
C140 C150 H150 118.4 . . ?
C140 C150 C182 123.3(5) . . ?
C182 C150 H150 118.4 . . ?
C158 C152 H152 118.2 . . ?
C158 C152 C190 123.6(5) . . ?
C190 C152 H152 118.2 . . ?
C44 C154 H154 119.5 . . ?
C94 C154 C44 120.9(5) . . ?
C94 C154 H154 119.5 . . ?
C86 C156 C126 119.1(4) . . ?
C86 C156 C145 118.7(6) . . ?
C86 C156 C235 120.2(8) . . ?
C145 C156 C126 120.7(6) . . ?
C235 C156 C126 117.7(7) . . ?
C36 C158 C159 118.7(6) . . ?
C152 C158 C36 117.0(6) . . ?
C152 C158 C159 124.3(6) . . ?
C37 C160 C108 110.3(9) . . ?
C37 C160 C199 117.2(13) . . ?
C37 C160 C101 108.1(13) . . ?
C199 C160 C108 110.7(8) . . ?
C199 C160 C101 103.7(10) . . ?
C101 C160 C108 105.9(8) . . ?
C236 C160 C108 107.5(8) . . ?
C236 C160 C37A 103.9(12) . . ?
C1M C160 C108 110.6(10) . . ?
C1M C160 C236 111.4(14) . . ?
C1M C160 C37A 109.9(15) . . ?
C37A C160 C108 113.4(10) . . ?
C86 C162 C133 122.5(5) . . ?
C119 C162 C86 117.6(5) . . ?
C119 C162 C133 120.0(5) . . ?
C136 C164 C59 122.4(4) . . ?
C144 C164 C136 117.2(5) . . ?
C144 C164 C59 120.4(5) . . ?
C196 C166 H166 118.6 . . ?
C31 C166 H166 118.6 . . ?
C31 C166 C196 122.7(6) . . ?
C120 C168 H168 119.6 . . ?
C120 C168 C190 120.7(5) . . ?
C190 C168 H168 119.6 . . ?
C98 C170 H170 118.2 . . ?
C123 C170 C98 123.6(5) . . ?
C123 C170 H170 118.2 . . ?
C146 C172 H17A 109.5 . . ?
C146 C172 H17B 109.5 . . ?
C146 C172 H17C 109.5 . . ?
H17A C172 H17B 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C32 C174 H174 118.5 . . ?
C130 C174 C32 122.9(5) . . ?
C130 C174 H174 118.5 . . ?
C208 C176 C132 111.0(5) . . ?
C121 C176 C132 107.9(5) . . ?
C121 C176 C208 108.3(5) . . ?
C121 C176 C69 109.9(6) . . ?
C69 C176 C132 111.8(5) . . ?
C69 C176 C208 107.9(6) . . ?
C80 C178 C180 108.8(5) . . ?
C186 C178 C80 108.3(5) . . ?
C186 C178 C180 108.8(5) . . ?
C137 C178 C80 112.0(5) . . ?
C137 C178 C180 109.6(6) . . ?
C137 C178 C186 109.2(5) . . ?
C178 C180 H18A 109.5 . . ?
C178 C180 H18B 109.5 . . ?
C178 C180 H18C 109.5 . . ?
H18A C180 H18B 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C48 C182 C228 123.3(7) . . ?
C48 C182 C233 116.2(7) . . ?
C150 C182 C48 117.9(5) . . ?
C150 C182 C228 118.8(7) . . ?
C150 C182 C233 125.9(7) . . ?
C134 C184 H184 118.2 . . ?
C134 C184 C188 123.5(5) . . ?
C188 C184 H184 118.2 . . ?
C178 C186 H18D 109.5 . . ?
C178 C186 H18E 109.5 . . ?
C178 C186 H18F 109.5 . . ?
H18D C186 H18E 109.5 . . ?
H18D C186 H18F 109.5 . . ?
H18E C186 H18F 109.5 . . ?
C100 C188 C184 117.2(5) . . ?
C100 C188 C157 120.1(9) . . ?
C100 C188 C239 122.1(7) . . ?
C184 C188 C157 122.4(9) . . ?
C184 C188 C239 120.4(7) . . ?
C152 C190 C168 117.1(6) . . ?
C152 C190 C73 122.8(5) . . ?
C168 C190 C73 120.1(6) . . ?
H19A C192 H19B 109.5 . . ?
H19A C192 H19C 109.5 . . ?
H19B C192 H19C 109.5 . . ?
C29 C192 H19A 109.5 . . ?
C29 C192 H19B 109.5 . . ?
C29 C192 H19C 109.5 . . ?
C50 C194 H194 119.9 . . ?
C50 C194 C31 120.2(5) . . ?
C31 C194 H194 119.9 . . ?
C96 C196 C89 122.1(8) . . ?
C96 C196 C89A 116.3(11) . . ?
C166 C196 C96 118.5(6) . . ?
C166 C196 C89 119.1(7) . . ?
C166 C196 C89A 124.8(10) . . ?
C4 C198 H19D 109.5 . . ?
C4 C198 H19E 109.5 . . ?
C4 C198 H19F 109.5 . . ?
H19D C198 H19E 109.5 . . ?
H19D C198 H19F 109.5 . . ?
H19E C198 H19F 109.5 . . ?
C110 C200 H20A 109.5 . . ?
C110 C200 H20B 109.5 . . ?
C110 C200 H20C 109.5 . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C29 C202 H20D 109.5 . . ?
C29 C202 H20E 109.5 . . ?
C29 C202 H20F 109.5 . . ?
C94 C204 C173 108.9(5) . . ?
C35 C204 C94 110.2(6) . . ?
C35 C204 C9 113.4(6) . . ?
C35 C204 C173 108.8(7) . . ?
C9 C204 C94 111.9(6) . . ?
C9 C204 C173 103.4(6) . . ?
C176 C208 H20G 109.5 . . ?
C176 C208 H20H 109.5 . . ?
C176 C208 H20I 109.5 . . ?
H20G C208 H20H 109.5 . . ?
H20G C208 H20I 109.5 . . ?
H20H C208 H20I 109.5 . . ?
C142 C210 C165 121.3(8) . . ?
C142 C210 C234 119.5(12) . . ?
C61 C210 C142 118.2(6) . . ?
C61 C210 C165 120.5(7) . . ?
C61 C210 C234 122.4(11) . . ?
C72 C212 C115 116.3(7) . . ?
C72 C212 C1A 125.3(8) . . ?
C2 C212 C72 117.9(5) . . ?
C2 C212 C115 125.4(7) . . ?
C2 C212 C1A 116.5(8) . . ?
C98 C214 C23 107.8(6) . . ?
C98 C214 C3 109.6(6) . . ?
C23 C214 C3 107.0(7) . . ?
C105 C214 C98 113.8(6) . . ?
C105 C214 C23 109.6(8) . . ?
C105 C214 C3 108.8(7) . . ?
H21A C216 H21B 109.5 . . ?
H21A C216 H21C 109.5 . . ?
H21B C216 H21C 109.5 . . ?
C59 C216 H21A 109.5 . . ?
C59 C216 H21B 109.5 . . ?
C59 C216 H21C 109.5 . . ?
C78 C218 C79 108.8(5) . . ?
C71 C218 C78 112.8(5) . . ?
C71 C218 C79 107.5(5) . . ?
C171 C218 C78 108.8(5) . . ?
C171 C218 C71 110.8(6) . . ?
C171 C218 C79 108.0(7) . . ?
H22A C220 H22B 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C222 C220 H22A 109.5 . . ?
C222 C220 H22B 109.5 . . ?
C222 C220 H22C 109.5 . . ?
C220 C222 C134 112.4(5) . . ?
C220 C222 C19 107.0(6) . . ?
C220 C222 C179 111.4(7) . . ?
C19 C222 C134 108.4(5) . . ?
C179 C222 C134 108.7(6) . . ?
C179 C222 C19 108.8(7) . . ?
O42 C224 H22D 109.0 . . ?
O42 C224 H22E 109.0 . . ?
O42 C224 C189 112.8(7) . . ?
H22D C224 H22E 107.8 . . ?
C189 C224 H22D 109.0 . . ?
C189 C224 H22E 109.0 . . ?
C130 C226 C77 104.8(6) . . ?
C130 C226 C195 112.9(6) . . ?
C130 C226 C41A 108.7(11) . . ?
C130 C226 C240 107.8(7) . . ?
C41 C226 C130 114.2(10) . . ?
C41 C226 C77 103.8(10) . . ?
C41 C226 C195 115.7(10) . . ?
C195 C226 C77 103.7(9) . . ?
C41A C226 C240 104.0(10) . . ?
C77A C226 C130 109.5(8) . . ?
C77A C226 C41A 113.5(13) . . ?
C77A C226 C240 113.1(10) . . ?
C182 C228 C193 110.2(9) . . ?
C53 C228 C182 110.0(9) . . ?
C53 C228 C193 107.6(11) . . ?
C213 C228 C182 109.3(9) . . ?
C213 C228 C193 112.2(11) . . ?
C213 C228 C53 107.5(12) . . ?
C117 C229 C140 111.7(5) . . ?
C139 C229 C140 110.0(5) . . ?
C139 C229 C117 107.6(6) . . ?
C5 C229 C140 108.2(5) . . ?
C5 C229 C117 108.4(5) . . ?
C5 C229 C139 111.0(7) . . ?
C151 C115 C212 107.6(12) . . ?
C151 C115 C107 109.4(10) . . ?
C151 C115 C219 109.0(11) . . ?
C107 C115 C212 112.2(10) . . ?
C107 C115 C219 108.8(11) . . ?
C219 C115 C212 109.8(10) . . ?
C192 C29 C128 111.8(4) . . ?
C192 C29 C202 110.2(5) . . ?
C202 C29 C128 109.1(4) . . ?
C131 C29 C128 109.5(4) . . ?
C131 C29 C192 107.9(5) . . ?
C131 C29 C202 108.3(5) . . ?
C229 C117 H11A 109.5 . . ?
C229 C117 H11B 109.5 . . ?
C229 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C216 C59 C164 112.9(5) . . ?
C216 C59 C15 107.0(5) . . ?
C216 C59 C161 107.6(6) . . ?
C15 C59 C164 110.3(5) . . ?
C161 C59 C164 107.0(5) . . ?
C161 C59 C15 112.1(7) . . ?
C162 C119 H119 118.8 . . ?
C162 C119 H11D 121.2 . . ?
C162 C119 C45 122.3(6) . . ?
C162 C119 C45A 117.5(7) . . ?
C45 C119 H119 118.8 . . ?
C45A C119 H11D 121.2 . . ?
C59 C15 H15A 109.5 . . ?
C59 C15 H15B 109.5 . . ?
C59 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C176 C121 H12A 109.5 . . ?
C176 C121 H12B 109.5 . . ?
C176 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C210 C61 H61 118.3 . . ?
C210 C61 C125 123.4(6) . . ?
C125 C61 H61 118.3 . . ?
C138 C123 C39 119.2(5) . . ?
C170 C123 C138 117.1(5) . . ?
C170 C123 C39 123.7(5) . . ?
C166 C31 C194 117.7(6) . . ?
C166 C31 C155 121.7(6) . . ?
C194 C31 C155 120.6(6) . . ?
C28 C125 C61 117.0(6) . . ?
C28 C125 C127 121.2(6) . . ?
C61 C125 C127 121.7(6) . . ?
C110 C63 H63A 109.5 . . ?
C110 C63 H63B 109.5 . . ?
C110 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C125 C127 C67 107.6(6) . . ?
C125 C127 C83 112.2(6) . . ?
C125 C127 C177 112.2(6) . . ?
C83 C127 C67 108.9(6) . . ?
C177 C127 C67 107.9(7) . . ?
C177 C127 C83 107.9(7) . . ?
C212 C2 H2 118.4 . . ?
C212 C2 C135 123.2(5) . . ?
C135 C2 H2 118.4 . . ?
C110 C129 H12D 109.5 . . ?
C110 C129 H12E 109.5 . . ?
C110 C129 H12F 109.5 . . ?
H12D C129 H12E 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
C106 C65 C141 106.6(6) . . ?
C95 C65 C106 111.5(7) . . ?
C95 C65 C141 107.7(6) . . ?
C97 C65 C106 112.7(5) . . ?
C97 C65 C141 106.4(9) . . ?
C97 C65 C95 111.5(8) . . ?
C29 C131 H13A 109.5 . . ?
C29 C131 H13B 109.5 . . ?
C29 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C102 C33 C21 106.4(6) . . ?
C43 C33 C102 113.1(5) . . ?
C43 C33 C21 107.3(7) . . ?
C25 C33 C102 109.6(5) . . ?
C25 C33 C21 112.9(8) . . ?
C25 C33 C43 107.6(7) . . ?
C162 C133 C143 112.4(5) . . ?
C162 C133 C87 110.5(6) . . ?
C87 C133 C143 104.8(7) . . ?
C93 C133 C162 111.8(7) . . ?
C93 C133 C143 109.5(7) . . ?
C93 C133 C87 107.6(7) . . ?
C127 C67 H67A 109.5 . . ?
C127 C67 H67B 109.5 . . ?
C127 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C148 C135 C183 122.6(6) . . ?
C2 C135 C148 117.6(5) . . ?
C2 C135 C183 119.8(6) . . ?
C118 C17 H17D 109.5 . . ?
C118 C17 H17E 109.5 . . ?
C118 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C178 C137 H13D 109.5 . . ?
C178 C137 H13E 109.5 . . ?
C178 C137 H13F 109.5 . . ?
H13D C137 H13E 109.5 . . ?
H13D C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
C176 C69 H69A 109.5 . . ?
C176 C69 H69B 109.5 . . ?
C176 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C229 C139 H13G 109.5 . . ?
C229 C139 H13H 109.5 . . ?
C229 C139 H13I 109.5 . . ?
H13G C139 H13H 109.5 . . ?
H13G C139 H13I 109.5 . . ?
H13H C139 H13I 109.5 . . ?
C204 C35 H35A 109.5 . . ?
C204 C35 H35B 109.5 . . ?
C204 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C65 C141 H14C 109.5 . . ?
C65 C141 H14D 109.5 . . ?
C65 C141 H14E 109.5 . . ?
H14C C141 H14D 109.5 . . ?
H14C C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C218 C71 H71A 109.5 . . ?
C218 C71 H71B 109.5 . . ?
C218 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C133 C143 H14F 109.5 . . ?
C133 C143 H14G 109.5 . . ?
C133 C143 H14H 109.5 . . ?
H14F C143 H14G 109.5 . . ?
H14F C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C204 C9 H9A 109.5 . . ?
C204 C9 H9B 109.5 . . ?
C204 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C156 C145 H145 119.6 . . ?
C45 C145 C156 120.7(8) . . ?
C45 C145 H145 119.6 . . ?
C190 C73 C187 110.6(7) . . ?
C49 C73 C190 109.6(6) . . ?
C49 C73 C187 108.6(7) . . ?
C49 C73 C201 111.2(8) . . ?
C201 C73 C190 108.5(5) . . ?
C201 C73 C187 108.5(8) . . ?
O4 C147 H14I 110.1 . . ?
O4 C147 H14J 110.1 . . ?
O4 C147 C103 107.8(7) . . ?
H14I C147 H14J 108.5 . . ?
C103 C147 H14I 110.1 . . ?
C103 C147 H14J 110.1 . . ?
C160 C37 H37A 109.5 . . ?
C160 C37 H37B 109.5 . . ?
C160 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O39 C149 H14K 109.6 . . ?
O39 C149 H14L 109.6 . . ?
O39 C149 C91 110.3(6) . . ?
H14K C149 H14L 108.1 . . ?
C91 C149 H14K 109.6 . . ?
C91 C149 H14L 109.6 . . ?
C118 C75 H75A 109.5 . . ?
C118 C75 H75B 109.5 . . ?
C118 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C115 C151 H15D 109.5 . . ?
C115 C151 H15E 109.5 . . ?
C115 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C222 C19 H19G 109.5 . . ?
C222 C19 H19H 109.5 . . ?
C222 C19 H19I 109.5 . . ?
H19G C19 H19H 109.5 . . ?
H19G C19 H19I 109.5 . . ?
H19H C19 H19I 109.5 . . ?
C226 C77 H77A 109.5 . . ?
C226 C77 H77B 109.5 . . ?
C226 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C31 C155 C217 111.3(7) . . ?
C31 C155 C230 106.1(9) . . ?
C227 C155 C31 111.9(10) . . ?
C227 C155 C217 107.7(11) . . ?
C227 C155 C57 111.4(9) . . ?
C57 C155 C31 108.1(10) . . ?
C57 C155 C217 106.2(9) . . ?
C57A C155 C31 110.0(11) . . ?
C57A C155 C230 119.3(17) . . ?
C57A C155 C13 108.0(13) . . ?
C13 C155 C31 110.7(11) . . ?
C13 C155 C230 102.5(15) . . ?
C123 C39 C169 110.0(6) . . ?
C81 C39 C123 109.8(7) . . ?
C81 C39 C169 107.4(8) . . ?
C81 C39 C175 110.5(7) . . ?
C175 C39 C123 112.1(6) . . ?
C175 C39 C169 106.9(7) . . ?
C188 C157 C207 112.5(13) . . ?
C188 C157 C223 106.5(14) . . ?
C207 C157 C223 105.0(16) . . ?
C209 C157 C188 113.6(14) . . ?
C209 C157 C207 112.7(17) . . ?
C209 C157 C223 105.8(16) . . ?
C218 C79 H79A 109.5 . . ?
C218 C79 H79B 109.5 . . ?
C218 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C158 C159 C191 107.8(7) . . ?
C158 C159 C113 111.4(8) . . ?
C158 C159 C1N 105.9(11) . . ?
C181 C159 C158 111.3(9) . . ?
C181 C159 C191 109.0(10) . . ?
C181 C159 C113 115.9(10) . . ?
C191 C159 C113 100.6(9) . . ?
C238 C159 C158 113.9(14) . . ?
C238 C159 C1N 101(2) . . ?
C238 C159 C1O 115(2) . . ?
C1O C159 C158 114.2(14) . . ?
C1O C159 C1N 104.7(19) . . ?
C229 C5 H5A 109.5 . . ?
C229 C5 H5B 109.5 . . ?
C229 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C59 C161 H16A 109.5 . . ?
C59 C161 H16B 109.5 . . ?
C59 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C39 C81 H81A 109.5 . . ?
C39 C81 H81B 109.5 . . ?
C39 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Cl1 C163 Cl4 112.4(4) . . ?
Cl1 C163 H16J 109.1 . . ?
Cl1 C163 H16K 109.1 . . ?
Cl4 C163 H16J 109.1 . . ?
Cl4 C163 H16K 109.1 . . ?
H16J C163 H16K 107.9 . . ?
C226 C41 H41A 109.5 . . ?
C226 C41 H41B 109.5 . . ?
C226 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C210 C165 C211 109.8(10) . . ?
C221 C165 C210 111.4(9) . . ?
C221 C165 C211 99.0(14) . . ?
C225 C165 C210 108.0(10) . . ?
C225 C165 C211 115.2(15) . . ?
C225 C165 C221 113.3(16) . . ?
C127 C83 H83A 109.5 . . ?
C127 C83 H83B 109.5 . . ?
C127 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C118 C167 H16D 109.5 . . ?
C118 C167 H16E 109.5 . . ?
C118 C167 H16F 109.5 . . ?
H16D C167 H16E 109.5 . . ?
H16D C167 H16F 109.5 . . ?
H16E C167 H16F 109.5 . . ?
C33 C21 H21D 109.5 . . ?
C33 C21 H21E 109.5 . . ?
C33 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C39 C169 H16G 109.5 . . ?
C39 C169 H16H 109.5 . . ?
C39 C169 H16I 109.5 . . ?
H16G C169 H16H 109.5 . . ?
H16G C169 H16I 109.5 . . ?
H16H C169 H16I 109.5 . . ?
O31 C85 H85A 108.1 . . ?
O31 C85 H85B 108.1 . . ?
O31 C85 C205 116.8(8) . . ?
H85A C85 H85B 107.3 . . ?
C205 C85 H85A 108.1 . . ?
C205 C85 H85B 108.1 . . ?
C218 C171 H17G 109.5 . . ?
C218 C171 H17H 109.5 . . ?
C218 C171 H17I 109.5 . . ?
H17G C171 H17H 109.5 . . ?
H17G C171 H17I 109.5 . . ?
H17H C171 H17I 109.5 . . ?
C33 C43 H43A 109.5 . . ?
C33 C43 H43B 109.5 . . ?
C33 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C204 C173 H17J 109.5 . . ?
C204 C173 H17K 109.5 . . ?
C204 C173 H17L 109.5 . . ?
H17J C173 H17K 109.5 . . ?
H17J C173 H17L 109.5 . . ?
H17K C173 H17L 109.5 . . ?
C133 C87 H87A 109.5 . . ?
C133 C87 H87B 109.5 . . ?
C133 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C39 C175 H17M 109.5 . . ?
C39 C175 H17N 109.5 . . ?
C39 C175 H17O 109.5 . . ?
H17M C175 H17N 109.5 . . ?
H17M C175 H17O 109.5 . . ?
H17N C175 H17O 109.5 . . ?
C203 C11 C45 107.7(9) . . ?
C203 C11 C51 108.0(10) . . ?
C203 C11 C7 108.1(12) . . ?
C51 C11 C45 111.4(8) . . ?
C51 C11 C7 112.8(11) . . ?
C7 C11 C45 108.6(8) . . ?
C127 C177 H17P 109.5 . . ?
C127 C177 H17Q 109.5 . . ?
C127 C177 H17R 109.5 . . ?
H17P C177 H17Q 109.5 . . ?
H17P C177 H17R 109.5 . . ?
H17Q C177 H17R 109.5 . . ?
C196 C89 C55 104.0(10) . . ?
C99 C89 C196 110.7(10) . . ?
C99 C89 C55 113.8(12) . . ?
C99 C89 C153 108.9(12) . . ?
C153 C89 C196 112.4(10) . . ?
C153 C89 C55 107.0(14) . . ?
C222 C179 H17S 109.5 . . ?
C222 C179 H17T 109.5 . . ?
C222 C179 H17U 109.5 . . ?
H17S C179 H17T 109.5 . . ?
H17S C179 H17U 109.5 . . ?
H17T C179 H17U 109.5 . . ?
C119 C45 C145 116.0(7) . . ?
C119 C45 C11 123.1(7) . . ?
C145 C45 C11 120.5(8) . . ?
C159 C181 H18G 109.5 . . ?
C159 C181 H18H 109.5 . . ?
C159 C181 H18I 109.5 . . ?
H18G C181 H18H 109.5 . . ?
H18G C181 H18I 109.5 . . ?
H18H C181 H18I 109.5 . . ?
C149 C91 H91A 109.5 . . ?
C149 C91 H91B 109.5 . . ?
C149 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C135 C183 C47 106.1(8) . . ?
C135 C183 C109 110.4(8) . . ?
C185 C183 C135 113.4(6) . . ?
C185 C183 C47 111.8(9) . . ?
C185 C183 C109 109.2(10) . . ?
C47 C183 C109 105.7(8) . . ?
C214 C23 H23A 109.5 . . ?
C214 C23 H23B 109.5 . . ?
C214 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C183 C185 H18J 109.5 . . ?
C183 C185 H18K 109.5 . . ?
C183 C185 H18L 109.5 . . ?
H18J C185 H18K 109.5 . . ?
H18J C185 H18L 109.5 . . ?
H18K C185 H18L 109.5 . . ?
C133 C93 H93A 109.5 . . ?
C133 C93 H93B 109.5 . . ?
C133 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C73 C187 H18M 109.5 . . ?
C73 C187 H18N 109.5 . . ?
C73 C187 H18O 109.5 . . ?
H18M C187 H18N 109.5 . . ?
H18M C187 H18O 109.5 . . ?
H18N C187 H18O 109.5 . . ?
C183 C47 H47A 109.5 . . ?
C183 C47 H47B 109.5 . . ?
C183 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C224 C189 H18P 109.5 . . ?
C224 C189 H18Q 109.5 . . ?
C224 C189 H18R 109.5 . . ?
H18P C189 H18Q 109.5 . . ?
H18P C189 H18R 109.5 . . ?
H18Q C189 H18R 109.5 . . ?
C65 C95 H95A 109.5 . . ?
C65 C95 H95B 109.5 . . ?
C65 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C159 C191 H19J 109.5 . . ?
C159 C191 H19K 109.5 . . ?
C159 C191 H19L 109.5 . . ?
H19J C191 H19K 109.5 . . ?
H19J C191 H19L 109.5 . . ?
H19K C191 H19L 109.5 . . ?
C214 C3 H3A 109.5 . . ?
C214 C3 H3B 109.5 . . ?
C214 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C228 C193 H19M 109.5 . . ?
C228 C193 H19N 109.5 . . ?
C228 C193 H19O 109.5 . . ?
H19M C193 H19N 109.5 . . ?
H19M C193 H19O 109.5 . . ?
H19N C193 H19O 109.5 . . ?
C65 C97 H97A 109.5 . . ?
C65 C97 H97B 109.5 . . ?
C65 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C226 C195 H19P 109.5 . . ?
C226 C195 H19Q 109.5 . . ?
C226 C195 H19R 109.5 . . ?
H19P C195 H19Q 109.5 . . ?
H19P C195 H19R 109.5 . . ?
H19Q C195 H19R 109.5 . . ?
C73 C49 H49A 109.5 . . ?
C73 C49 H49B 109.5 . . ?
C73 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H19S C197 H19T 109.5 . . ?
H19S C197 H19U 109.5 . . ?
H19T C197 H19U 109.5 . . ?
C111 C197 H19S 109.5 . . ?
C111 C197 H19T 109.5 . . ?
C111 C197 H19U 109.5 . . ?
C89 C99 H99A 109.5 . . ?
C89 C99 H99B 109.5 . . ?
C89 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C160 C199 H19V 109.5 . . ?
C160 C199 H19W 109.5 . . ?
C160 C199 H19X 109.5 . . ?
H19V C199 H19W 109.5 . . ?
H19V C199 H19X 109.5 . . ?
H19W C199 H19X 109.5 . . ?
C33 C25 H25A 109.5 . . ?
C33 C25 H25B 109.5 . . ?
C33 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C73 C201 H20J 109.5 . . ?
C73 C201 H20K 109.5 . . ?
C73 C201 H20L 109.5 . . ?
H20J C201 H20K 109.5 . . ?
H20J C201 H20L 109.5 . . ?
H20K C201 H20L 109.5 . . ?
C160 C101 H10A 109.5 . . ?
C160 C101 H10B 109.5 . . ?
C160 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C11 C203 H20M 109.5 . . ?
C11 C203 H20N 109.5 . . ?
C11 C203 H20O 109.5 . . ?
H20M C203 H20N 109.5 . . ?
H20M C203 H20O 109.5 . . ?
H20N C203 H20O 109.5 . . ?
C11 C51 H51A 109.5 . . ?
C11 C51 H51B 109.5 . . ?
C11 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C85 C205 H20P 109.5 . . ?
C85 C205 H20Q 109.5 . . ?
C85 C205 H20R 109.5 . . ?
H20P C205 H20Q 109.5 . . ?
H20P C205 H20R 109.5 . . ?
H20Q C205 H20R 109.5 . . ?
C147 C103 H10D 109.5 . . ?
C147 C103 H10E 109.5 . . ?
C147 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C157 C207 H20S 109.5 . . ?
C157 C207 H20T 109.5 . . ?
C157 C207 H20U 109.5 . . ?
H20S C207 H20T 109.5 . . ?
H20S C207 H20U 109.5 . . ?
H20T C207 H20U 109.5 . . ?
C157 C209 H20V 109.5 . . ?
C157 C209 H20W 109.5 . . ?
C157 C209 H20X 109.5 . . ?
H20V C209 H20W 109.5 . . ?
H20V C209 H20X 109.5 . . ?
H20W C209 H20X 109.5 . . ?
C214 C105 H10G 109.5 . . ?
C214 C105 H10H 109.5 . . ?
C214 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C165 C211 H21G 109.5 . . ?
C165 C211 H21H 109.5 . . ?
C165 C211 H21I 109.5 . . ?
H21G C211 H21H 109.5 . . ?
H21G C211 H21I 109.5 . . ?
H21H C211 H21I 109.5 . . ?
C228 C53 H53A 109.5 . . ?
C228 C53 H53B 109.5 . . ?
C228 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C228 C213 H21J 109.5 . . ?
C228 C213 H21K 109.5 . . ?
C228 C213 H21L 109.5 . . ?
H21J C213 H21K 109.5 . . ?
H21J C213 H21L 109.5 . . ?
H21K C213 H21L 109.5 . . ?
C115 C107 H10J 109.5 . . ?
C115 C107 H10K 109.5 . . ?
C115 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C155 C217 H21M 109.5 . . ?
C155 C217 H21N 109.5 . . ?
C155 C217 H21O 109.5 . . ?
H21M C217 H21N 109.5 . . ?
H21M C217 H21O 109.5 . . ?
H21N C217 H21O 109.5 . . ?
C183 C109 H10M 109.5 . . ?
C183 C109 H10N 109.5 . . ?
C183 C109 H10O 109.5 . . ?
H10M C109 H10N 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C115 C219 H21P 109.5 . . ?
C115 C219 H21Q 109.5 . . ?
C115 C219 H21R 109.5 . . ?
H21P C219 H21Q 109.5 . . ?
H21P C219 H21R 109.5 . . ?
H21Q C219 H21R 109.5 . . ?
C165 C221 H22F 109.5 . . ?
C165 C221 H22G 109.5 . . ?
C165 C221 H22H 109.5 . . ?
H22F C221 H22G 109.5 . . ?
H22F C221 H22H 109.5 . . ?
H22G C221 H22H 109.5 . . ?
O41 C111 C197 107.3(14) . . ?
O41 C111 H11E 110.2 . . ?
O41 C111 H11F 110.2 . . ?
C197 C111 H11E 110.2 . . ?
C197 C111 H11F 110.2 . . ?
H11E C111 H11F 108.5 . . ?
C157 C223 H22I 109.5 . . ?
C157 C223 H22J 109.5 . . ?
C157 C223 H22K 109.5 . . ?
H22I C223 H22J 109.5 . . ?
H22I C223 H22K 109.5 . . ?
H22J C223 H22K 109.5 . . ?
C11 C7 H7A 109.5 . . ?
C11 C7 H7B 109.5 . . ?
C11 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C165 C225 H22L 109.5 . . ?
C165 C225 H22M 109.5 . . ?
C165 C225 H22N 109.5 . . ?
H22L C225 H22M 109.5 . . ?
H22L C225 H22N 109.5 . . ?
H22M C225 H22N 109.5 . . ?
C159 C113 H11G 109.5 . . ?
C159 C113 H11H 109.5 . . ?
C159 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C155 C227 H22O 109.5 . . ?
C155 C227 H22P 109.5 . . ?
C155 C227 H22Q 109.5 . . ?
H22O C227 H22P 109.5 . . ?
H22O C227 H22Q 109.5 . . ?
H22P C227 H22Q 109.5 . . ?
C155 C57 H57A 109.5 . . ?
C155 C57 H57B 109.5 . . ?
C155 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C89 C55 H55A 109.5 . . ?
C89 C55 H55B 109.5 . . ?
C89 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C89 C153 H15G 109.5 . . ?
C89 C153 H15H 109.5 . . ?
C89 C153 H15I 109.5 . . ?
H15G C153 H15H 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
H21S C215 H21T 109.5 . . ?
H21S C215 H21U 109.5 . . ?
H21T C215 H21U 109.5 . . ?
C27 C215 H21S 109.5 . . ?
C27 C215 H21T 109.5 . . ?
C27 C215 H21U 109.5 . . ?
O19 C27 C215 105.7(12) . . ?
O19 C27 H27A 110.6 . . ?
O19 C27 H27B 110.6 . . ?
C215 C27 H27A 110.6 . . ?
C215 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
O19 C27A H27C 109.3 . . ?
O19 C27A H27D 109.3 . . ?
O19 C27A C206 111.5(15) . . ?
H27C C27A H27D 108.0 . . ?
C206 C27A H27C 109.3 . . ?
C206 C27A H27D 109.3 . . ?
C27A C206 H20Y 109.5 . . ?
C27A C206 H 109.5 . . ?
C27A C206 HA 109.5 . . ?
H20Y C206 H 109.5 . . ?
H20Y C206 HA 109.5 . . ?
H C206 HA 109.5 . . ?
C155 C230 H23D 109.5 . . ?
C155 C230 H23E 109.5 . . ?
C155 C230 H23F 109.5 . . ?
H23D C230 H23E 109.5 . . ?
H23D C230 H23F 109.5 . . ?
H23E C230 H23F 109.5 . . ?
C155 C57A H57D 109.5 . . ?
C155 C57A H57E 109.5 . . ?
C155 C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C155 C13 H13J 109.5 . . ?
C155 C13 H13K 109.5 . . ?
C155 C13 H13L 109.5 . . ?
H13J C13 H13K 109.5 . . ?
H13J C13 H13L 109.5 . . ?
H13K C13 H13L 109.5 . . ?
H23G C231 H23H 109.5 . . ?
H23G C231 H23I 109.5 . . ?
H23H C231 H23I 109.5 . . ?
C1A C231 H23G 109.5 . . ?
C1A C231 H23H 109.5 . . ?
C1A C231 H23I 109.5 . . ?
C231 C1A C212 110.1(11) . . ?
C231 C1A C1B 113.1(15) . . ?
C1B C1A C212 104.5(10) . . ?
C1C C1A C212 111.2(12) . . ?
C1C C1A C231 109.6(13) . . ?
C1C C1A C1B 108.2(14) . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1A C1C H1CA 109.5 . . ?
C1A C1C H1CB 109.5 . . ?
C1A C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
O4 C1D H1DA 109.7 . . ?
O4 C1D H1DB 109.7 . . ?
O4 C1D C1E 110.0(9) . . ?
H1DA C1D H1DB 108.2 . . ?
C1E C1D H1DA 109.7 . . ?
C1E C1D H1DB 109.7 . . ?
C1D C1E H1EA 109.5 . . ?
C1D C1E H1EB 109.5 . . ?
C1D C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
O41 C232 H23J 109.6 . . ?
O41 C232 H23K 109.6 . . ?
O41 C232 C1F 110(2) . . ?
H23J C232 H23K 108.2 . . ?
C1F C232 H23J 109.6 . . ?
C1F C232 H23K 109.6 . . ?
C232 C1F H1FA 109.5 . . ?
C232 C1F H1FB 109.5 . . ?
C232 C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
C182 C233 C1H 112.8(11) . . ?
C1G C233 C182 111.9(12) . . ?
C1G C233 C53A 106.8(15) . . ?
C1G C233 C1H 108.2(14) . . ?
C53A C233 C182 109.4(11) . . ?
C53A C233 C1H 107.4(13) . . ?
C233 C1G H1GA 109.5 . . ?
C233 C1G H1GB 109.5 . . ?
C233 C1G H1GC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
C233 C53A H53D 109.5 . . ?
C233 C53A H53E 109.5 . . ?
C233 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C233 C1H H1HA 109.5 . . ?
C233 C1H H1HB 109.5 . . ?
C233 C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C210 C234 C1J 110.7(16) . . ?
C1I C234 C210 106.2(16) . . ?
C1I C234 C1J 98.5(19) . . ?
C1K C234 C210 110.3(17) . . ?
C1K C234 C1I 114(2) . . ?
C1K C234 C1J 116(2) . . ?
C234 C1I H1IA 109.5 . . ?
C234 C1I H1IB 109.5 . . ?
C234 C1I H1IC 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C234 C1J H1JA 109.5 . . ?
C234 C1J H1JB 109.5 . . ?
C234 C1J H1JC 109.5 . . ?
H1JA C1J H1JB 109.5 . . ?
H1JA C1J H1JC 109.5 . . ?
H1JB C1J H1JC 109.5 . . ?
C234 C1K H1KA 109.5 . . ?
C234 C1K H1KB 109.5 . . ?
C234 C1K H1KC 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
C156 C235 H235 122.5 . . ?
C45A C235 C156 115.0(12) . . ?
C45A C235 H235 122.5 . . ?
C1L C11A C45A 108.2(15) . . ?
C1L C11A C51A 108.7(17) . . ?
C1L C11A C7A 100(2) . . ?
C51A C11A C45A 114.7(14) . . ?
C51A C11A C7A 110.9(18) . . ?
C7A C11A C45A 113.5(13) . . ?
C119 C45A C11A 122.7(11) . . ?
C235 C45A C119 119.0(11) . . ?
C235 C45A C11A 116.7(12) . . ?
C11A C1L H1LA 109.5 . . ?
C11A C1L H1LB 109.5 . . ?
C11A C1L H1LC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
C11A C51A H51D 109.5 . . ?
C11A C51A H51E 109.5 . . ?
C11A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C11A C7A H7AA 109.5 . . ?
C11A C7A H7AB 109.5 . . ?
C11A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C160 C236 H23L 109.5 . . ?
C160 C236 H23M 109.5 . . ?
C160 C236 H23N 109.5 . . ?
H23L C236 H23M 109.5 . . ?
H23L C236 H23N 109.5 . . ?
H23M C236 H23N 109.5 . . ?
C160 C1M H1MA 109.5 . . ?
C160 C1M H1MB 109.5 . . ?
C160 C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C160 C37A H37D 109.5 . . ?
C160 C37A H37E 109.5 . . ?
C160 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C89A C55A H55D 109.5 . . ?
C89A C55A H55E 109.5 . . ?
C89A C55A H55F 109.5 . . ?
C196 C89A C55A 114.4(15) . . ?
C99A C89A C196 110.7(18) . . ?
C99A C89A C55A 109.5(19) . . ?
C99A C89A C237 107(2) . . ?
C237 C89A C196 112.0(15) . . ?
C237 C89A C55A 103.2(18) . . ?
C89A C99A H99D 109.5 . . ?
C89A C99A H99E 109.5 . . ?
C89A C99A H99F 109.5 . . ?
H99D C99A H99E 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
C89A C237 H23O 109.5 . . ?
C89A C237 H23P 109.5 . . ?
C89A C237 H23Q 109.5 . . ?
H23O C237 H23P 109.5 . . ?
H23O C237 H23Q 109.5 . . ?
H23P C237 H23Q 109.5 . . ?
C159 C238 H23R 109.5 . . ?
C159 C238 H23S 109.5 . . ?
C159 C238 H23T 109.5 . . ?
H23R C238 H23S 109.5 . . ?
H23R C238 H23T 109.5 . . ?
H23S C238 H23T 109.5 . . ?
C159 C1N H1NA 109.5 . . ?
C159 C1N H1NB 109.5 . . ?
C159 C1N H1NC 109.5 . . ?
H1NA C1N H1NB 109.5 . . ?
H1NA C1N H1NC 109.5 . . ?
H1NB C1N H1NC 109.5 . . ?
C159 C1O H1OA 109.5 . . ?
C159 C1O H1OB 109.5 . . ?
C159 C1O H1OC 109.5 . . ?
H1OA C1O H1OB 109.5 . . ?
H1OA C1O H1OC 109.5 . . ?
H1OB C1O H1OC 109.5 . . ?
C188 C239 C1Q 111.6(9) . . ?
C1P C239 C188 109.0(10) . . ?
C1P C239 C1Q 107.9(12) . . ?
C1P C239 C1R 110.9(12) . . ?
C1R C239 C188 109.0(10) . . ?
C1R C239 C1Q 108.5(12) . . ?
C239 C1P H1PA 109.5 . . ?
C239 C1P H1PB 109.5 . . ?
C239 C1P H1PC 109.5 . . ?
H1PA C1P H1PB 109.5 . . ?
H1PA C1P H1PC 109.5 . . ?
H1PB C1P H1PC 109.5 . . ?
C239 C1Q H1QA 109.5 . . ?
C239 C1Q H1QB 109.5 . . ?
C239 C1Q H1QC 109.5 . . ?
H1QA C1Q H1QB 109.5 . . ?
H1QA C1Q H1QC 109.5 . . ?
H1QB C1Q H1QC 109.5 . . ?
C239 C1R H1RA 109.5 . . ?
C239 C1R H1RB 109.5 . . ?
C239 C1R H1RC 109.5 . . ?
H1RA C1R H1RB 109.5 . . ?
H1RA C1R H1RC 109.5 . . ?
H1RB C1R H1RC 109.5 . . ?
C226 C41A H41D 109.5 . . ?
C226 C41A H41E 109.5 . . ?
C226 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C226 C77A H77D 109.5 . . ?
C226 C77A H77E 109.5 . . ?
C226 C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C226 C240 H24A 109.5 . . ?
C226 C240 H24B 109.5 . . ?
C226 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?

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
Eu1 Ti1 O8 Ti4 -148.9(4) . . . . ?
Eu1 Ti4 O22 Ti5 -136.3(3) . . . . ?
Eu1 Ti4 O31 C85 -46.6(6) . . . . ?
Eu1 Ti7 O30 Ti1 155.2(3) . . . . ?
Eu1 Ti7 O3 Eu2 -172.70(7) . . . . ?
Eu1 Ti7 O3 Ti6 -27.7(3) . . . . ?
Eu1 Ti5 O42 C224 -116.2(7) . . . . ?
Eu1 Ti5 O33 C146 170.2(4) . . . . ?
Eu1 O34 C24 O6 -9.7(7) . . . . ?
Eu1 O34 C24 C58 170.2(3) . . . . ?
Eu1 O23 C112 O18 2.3(9) . . . . ?
Eu1 O23 C112 C88 -176.4(4) . . . . ?
Eu1 O27 C104 O43 1.7(6) . . . . ?
Eu1 O27 C104 C74 179.8(3) . . . . ?
Eu1 O2 C62 O28 20.9(7) . . . . ?
Eu1 O2 C62 C46 -160.8(3) . . . . ?
Eu1 O33 C146 C172 85.3(4) . . . . ?
Eu2 Ti6 O24 Ti2 -158.0(4) . . . . ?
Eu2 Ti7 O30 Eu1 -167.62(7) . . . . ?
Eu2 Ti7 O30 Ti1 -12.4(3) . . . . ?
Eu2 Ti7 O3 Ti6 145.0(3) . . . . ?
Eu2 Ti2 O26 Ti3 -131.6(3) . . . . ?
Eu2 Ti2 O19 C27 -67.6(15) . . . . ?
Eu2 Ti2 O19 C27A -176.5(12) . . . . ?
Eu2 Ti3 O39 C149 -175.9(5) . . . . ?
Eu2 Ti3 O41 C111 170.5(13) . . . . ?
Eu2 Ti3 O41 C232 -105.9(17) . . . . ?
Eu2 O32 C126 O5 9.1(9) . . . . ?
Eu2 O32 C126 C156 -171.1(3) . . . . ?
Eu2 O40 C40 O16 -7.0(7) . . . . ?
Eu2 O40 C40 C70 173.1(3) . . . . ?
Eu2 O13 C22 O17 22.2(7) . . . . ?
Eu2 O13 C22 C14 -158.6(3) . . . . ?
Eu2 O7 C52 O37 7.8(5) . . . . ?
Eu2 O7 C52 C122 -173.6(3) . . . . ?
Eu2 O37 C52 O7 -5.4(4) . . . . ?
Eu2 O37 C52 C122 176.0(4) . . . . ?
Eu2 O39 C149 C91 96.6(6) . . . . ?
Eu2 C52 C122 C76 150.7(7) . . . . ?
Eu2 C52 C122 C100 -28.9(11) . . . . ?
Ti1 Ti6 O24 Eu2 -97.34(15) . . . . ?
Ti1 Ti6 O24 Ti2 104.7(3) . . . . ?
Ti1 O1 C4 C198 85.5(4) . . . . ?
Ti1 O4 C147 C103 -114.5(6) . . . . ?
Ti1 O4 C1D C1E 93.4(9) . . . . ?
Ti1 O6 C24 O34 6.2(5) . . . . ?
Ti1 O6 C24 C58 -173.7(3) . . . . ?
Ti1 O14 C42 O25 3.5(7) . . . . ?
Ti1 O14 C42 C30 -178.3(3) . . . . ?
Ti4 O36 C8 O12 -21.3(6) . . . . ?
Ti4 O36 C8 C50 157.2(3) . . . . ?
Ti4 O25 C42 O14 -29.8(7) . . . . ?
Ti4 O25 C42 C30 152.0(3) . . . . ?
Ti4 O29 C10 O38 -25.8(7) . . . . ?
Ti4 O29 C10 C16 154.6(3) . . . . ?
Ti4 O31 C85 C205 -80.5(12) . . . . ?
Ti6 Ti1 O8 Eu1 -99.71(13) . . . . ?
Ti6 Ti1 O8 Ti4 111.4(3) . . . . ?
Ti6 O1 C4 C198 -111.9(4) . . . . ?
Ti6 O4 C147 C103 93.7(7) . . . . ?
Ti6 O4 C1D C1E -106.1(8) . . . . ?
Ti6 O16 C40 O40 1.4(6) . . . . ?
Ti6 O16 C40 C70 -178.7(3) . . . . ?
Ti6 O15 C60 O20 4.5(7) . . . . ?
Ti6 O15 C60 C120 -176.3(3) . . . . ?
Ti7 O18 C112 O23 9.2(7) . . . . ?
Ti7 O18 C112 C88 -172.1(3) . . . . ?
Ti7 O43 C104 O27 -32.4(8) . . . . ?
Ti7 O43 C104 C74 149.3(4) . . . . ?
Ti7 O17 C22 O13 -8.3(7) . . . . ?
Ti7 O17 C22 C14 172.5(3) . . . . ?
Ti7 O37 C52 Eu2 -74.3(5) . . . . ?
Ti7 O37 C52 O7 -79.7(6) . . . . ?
Ti7 O37 C52 C122 101.8(5) . . . . ?
Ti2 O10 C26 O11 -14.7(7) . . . . ?
Ti2 O10 C26 C44 164.3(3) . . . . ?
Ti2 O20 C60 O15 -19.5(7) . . . . ?
Ti2 O20 C60 C120 161.4(3) . . . . ?
Ti2 O35 C64 O9 -23.6(8) . . . . ?
Ti2 O35 C64 C114 156.3(4) . . . . ?
Ti2 O19 C27 C215 -148.5(14) . . . . ?
Ti2 O19 C27A C206 112.5(17) . . . . ?
Ti5 O12 C8 O36 -4.4(7) . . . . ?
Ti5 O12 C8 C50 177.1(3) . . . . ?
Ti5 O28 C62 O2 -6.8(7) . . . . ?
Ti5 O28 C62 C46 174.8(3) . . . . ?
Ti5 O38 C10 O29 -6.9(8) . . . . ?
Ti5 O38 C10 C16 172.8(3) . . . . ?
Ti5 O42 C224 C189 -70.2(10) . . . . ?
Ti5 O33 C146 C172 -82.9(5) . . . . ?
Ti3 O11 C26 O10 -16.3(8) . . . . ?
Ti3 O11 C26 C44 164.7(3) . . . . ?
Ti3 O9 C64 O35 -10.9(8) . . . . ?
Ti3 O9 C64 C114 169.2(3) . . . . ?
Ti3 O39 C149 C91 -88.3(7) . . . . ?
Ti3 O5 C126 O32 7.7(7) . . . . ?
Ti3 O5 C126 C156 -172.1(3) . . . . ?
Ti3 O41 C111 C197 85(3) . . . . ?
Ti3 O41 C232 C1F -80(3) . . . . ?
O1 Ti6 O24 Eu2 -110.05(13) . . . . ?
O1 Ti6 O24 Ti2 92.0(3) . . . . ?
O4 Ti1 O8 Eu1 -113.00(13) . . . . ?
O4 Ti1 O8 Ti4 98.1(3) . . . . ?
O6 Ti1 O8 Eu1 71.49(13) . . . . ?
O6 Ti1 O8 Ti4 -77.4(3) . . . . ?
O6 C24 C58 C68 13.7(6) . . . . ?
O6 C24 C58 C138 -168.2(4) . . . . ?
O8 Ti4 O22 Eu1 0.69(13) . . . . ?
O8 Ti4 O22 Ti5 -135.6(2) . . . . ?
O8 Ti4 O31 C85 -90.4(6) . . . . ?
O10 Ti2 O26 Eu2 87.29(14) . . . . ?
O10 Ti2 O26 Ti3 -44.3(2) . . . . ?
O10 Ti2 O19 C27 117.4(16) . . . . ?
O10 Ti2 O19 C27A 8.4(14) . . . . ?
O10 C26 C44 C34 3.3(7) . . . . ?
O10 C26 C44 C154 -173.3(4) . . . . ?
O12 Ti5 O42 C224 -15.5(8) . . . . ?
O12 Ti5 O33 Eu1 98.03(13) . . . . ?
O12 Ti5 O33 C146 -91.8(4) . . . . ?
O12 C8 C50 C96 -170.8(5) . . . . ?
O12 C8 C50 C194 13.8(7) . . . . ?
O14 Ti1 O8 Eu1 156.71(13) . . . . ?
O14 Ti1 O8 Ti4 7.8(3) . . . . ?
O16 Ti6 O24 Eu2 73.85(14) . . . . ?
O16 Ti6 O24 Ti2 -84.1(3) . . . . ?
O16 C40 C70 C56 -166.8(4) . . . . ?
O16 C40 C70 C124 16.1(6) . . . . ?
O18 Ti7 O30 Eu1 -53.64(17) . . . . ?
O18 Ti7 O30 Ti1 101.6(2) . . . . ?
O18 Ti7 O3 Eu2 113.59(15) . . . . ?
O18 Ti7 O3 Ti6 -101.4(2) . . . . ?
O20 Ti2 O26 Eu2 46.3(6) . . . . ?
O20 Ti2 O26 Ti3 -85.3(5) . . . . ?
O20 Ti2 O19 C27 163.2(15) . . . . ?
O20 Ti2 O19 C27A 54.3(12) . . . . ?
O20 C60 C120 C36 2.4(7) . . . . ?
O20 C60 C120 C168 -179.1(4) . . . . ?
O22 Ti4 O31 C85 -5.2(6) . . . . ?
O22 Ti5 O33 Eu1 8.36(12) . . . . ?
O22 Ti5 O33 C146 178.6(4) . . . . ?
O24 Ti2 O26 Eu2 -3.14(14) . . . . ?
O24 Ti2 O26 Ti3 -134.8(2) . . . . ?
O24 Ti2 O19 C27 -111.0(15) . . . . ?
O24 Ti2 O19 C27A 140.0(12) . . . . ?
O26 Ti2 O19 C27 -24.6(15) . . . . ?
O26 Ti2 O19 C27A -133.6(12) . . . . ?
O26 Ti3 O39 Eu2 11.19(13) . . . . ?
O26 Ti3 O39 C149 -164.7(5) . . . . ?
O28 Ti5 O42 C224 157.1(7) . . . . ?
O28 Ti5 O33 Eu1 -78.57(14) . . . . ?
O28 Ti5 O33 C146 91.6(4) . . . . ?
O30 Ti1 O8 Eu1 -18.85(13) . . . . ?
O30 Ti1 O8 Ti4 -167.7(3) . . . . ?
O30 Ti7 O3 Eu2 -151.44(15) . . . . ?
O30 Ti7 O3 Ti6 -6.4(2) . . . . ?
O32 C126 C156 C86 12.1(8) . . . . ?
O32 C126 C156 C145 -153.9(8) . . . . ?
O32 C126 C156 C235 172.7(11) . . . . ?
O34 C24 C58 C68 -166.2(4) . . . . ?
O34 C24 C58 C138 11.8(6) . . . . ?
O36 Ti4 O22 Eu1 89.73(13) . . . . ?
O36 Ti4 O22 Ti5 -46.6(2) . . . . ?
O36 Ti4 O31 C85 136.3(8) . . . . ?
O36 C8 C50 C96 10.6(7) . . . . ?
O36 C8 C50 C194 -164.8(5) . . . . ?
O38 Ti5 O42 C224 69.6(8) . . . . ?
O38 Ti5 O33 Eu1 13.1(8) . . . . ?
O38 Ti5 O33 C146 -176.7(7) . . . . ?
O38 C10 C16 C38 -3.4(7) . . . . ?
O38 C10 C16 C144 177.0(4) . . . . ?
O40 C40 C70 C56 13.0(6) . . . . ?
O40 C40 C70 C124 -164.0(4) . . . . ?
O42 Ti5 O33 Eu1 -173.87(14) . . . . ?
O42 Ti5 O33 C146 -3.7(4) . . . . ?
O43 Ti7 O30 Eu1 32.14(17) . . . . ?
O43 Ti7 O30 Ti1 -172.7(2) . . . . ?
O43 Ti7 O3 Eu2 32.6(8) . . . . ?
O43 Ti7 O3 Ti6 177.6(6) . . . . ?
O11 Ti3 O39 Eu2 102.27(14) . . . . ?
O11 Ti3 O39 C149 -73.7(5) . . . . ?
O11 Ti3 O41 C111 -86.0(14) . . . . ?
O11 Ti3 O41 C232 -2.4(17) . . . . ?
O11 C26 C44 C34 -177.7(4) . . . . ?
O11 C26 C44 C154 5.8(7) . . . . ?
O3 Ti6 O24 Eu2 -16.52(14) . . . . ?
O3 Ti6 O24 Ti2 -174.5(3) . . . . ?
O3 Ti7 O30 Eu1 -147.06(15) . . . . ?
O3 Ti7 O30 Ti1 8.1(2) . . . . ?
O25 Ti4 O22 Eu1 50.1(5) . . . . ?
O25 Ti4 O22 Ti5 -86.2(5) . . . . ?
O25 Ti4 O31 C85 -177.1(6) . . . . ?
O7 C52 C122 C76 164.2(4) . . . . ?
O7 C52 C122 C100 -15.4(7) . . . . ?
O29 Ti4 O22 Eu1 172.27(15) . . . . ?
O29 Ti4 O22 Ti5 36.0(2) . . . . ?
O29 Ti4 O31 C85 86.4(6) . . . . ?
O29 C10 C16 C38 176.2(5) . . . . ?
O29 C10 C16 C144 -3.4(7) . . . . ?
O15 Ti6 O24 Eu2 158.74(14) . . . . ?
O15 Ti6 O24 Ti2 0.7(3) . . . . ?
O15 C60 C120 C36 -176.8(4) . . . . ?
O15 C60 C120 C168 1.6(7) . . . . ?
O31 Ti4 O22 Eu1 -96.93(15) . . . . ?
O31 Ti4 O22 Ti5 126.8(2) . . . . ?
O33 Ti5 O42 C224 -109.2(7) . . . . ?
O17 Ti7 O30 Eu1 116.40(16) . . . . ?
O17 Ti7 O30 Ti1 -88.4(2) . . . . ?
O17 Ti7 O3 Eu2 -57.66(16) . . . . ?
O17 Ti7 O3 Ti6 87.3(2) . . . . ?
O35 Ti2 O26 Eu2 169.69(15) . . . . ?
O35 Ti2 O26 Ti3 38.1(2) . . . . ?
O35 Ti2 O19 C27 65.5(15) . . . . ?
O35 Ti2 O19 C27A -43.5(12) . . . . ?
O35 C64 C114 C28 -12.5(7) . . . . ?
O35 C64 C114 C142 165.0(5) . . . . ?
O9 Ti3 O39 Eu2 43.4(9) . . . . ?
O9 Ti3 O39 C149 -132.5(8) . . . . ?
O9 Ti3 O41 C111 -2.0(14) . . . . ?
O9 Ti3 O41 C232 81.6(17) . . . . ?
O9 C64 C114 C28 167.4(5) . . . . ?
O9 C64 C114 C142 -15.1(7) . . . . ?
O37 Ti7 O3 Eu2 27.04(16) . . . . ?
O37 Ti7 O3 Ti6 172.0(2) . . . . ?
O37 C52 C122 C76 -17.1(6) . . . . ?
O37 C52 C122 C100 163.2(5) . . . . ?
O19 Ti2 O26 Eu2 -101.75(16) . . . . ?
O19 Ti2 O26 Ti3 126.6(2) . . . . ?
O39 Ti3 O41 C111 -176.3(14) . . . . ?
O39 Ti3 O41 C232 -92.8(17) . . . . ?
O5 Ti3 O39 Eu2 -77.56(14) . . . . ?
O5 Ti3 O39 C149 106.5(5) . . . . ?
O5 Ti3 O41 C111 89.2(14) . . . . ?
O5 Ti3 O41 C232 172.7(17) . . . . ?
O5 C126 C156 C86 -168.1(5) . . . . ?
O5 C126 C156 C145 25.9(9) . . . . ?
O5 C126 C156 C235 -7.5(12) . . . . ?
O41 Ti3 O39 Eu2 -169.01(15) . . . . ?
O41 Ti3 O39 C149 15.1(5) . . . . ?
C1 C6 C18 C78 0.3(7) . . . . ?
C1 C6 C110 C200 -56.1(6) . . . . ?
C1 C6 C110 C63 63.9(7) . . . . ?
C1 C6 C110 C129 -175.7(5) . . . . ?
C1 C74 C104 O43 -176.2(4) . . . . ?
C1 C74 C104 O27 5.4(6) . . . . ?
C6 C1 C74 C12 0.5(7) . . . . ?
C6 C1 C74 C104 -179.6(4) . . . . ?
C6 C18 C78 C12 -1.4(7) . . . . ?
C6 C18 C78 C218 180.0(5) . . . . ?
C8 C50 C96 C196 -175.0(5) . . . . ?
C8 C50 C194 C31 173.8(6) . . . . ?
C10 C16 C38 C106 -177.8(5) . . . . ?
C10 C16 C144 C164 178.5(5) . . . . ?
C12 C74 C104 O43 3.7(6) . . . . ?
C12 C74 C104 O27 -174.7(4) . . . . ?
C12 C78 C218 C71 2.2(8) . . . . ?
C12 C78 C218 C79 -117.0(6) . . . . ?
C12 C78 C218 C171 125.6(7) . . . . ?
C14 C48 C182 C150 -0.4(8) . . . . ?
C14 C48 C182 C228 176.7(7) . . . . ?
C14 C48 C182 C233 -179.9(8) . . . . ?
C14 C92 C140 C150 0.2(8) . . . . ?
C14 C92 C140 C229 177.5(5) . . . . ?
C16 C38 C106 C136 -1.6(8) . . . . ?
C16 C38 C106 C65 176.7(6) . . . . ?
C16 C144 C164 C136 0.2(7) . . . . ?
C16 C144 C164 C59 -177.4(5) . . . . ?
C18 C6 C110 C200 125.2(5) . . . . ?
C18 C6 C110 C63 -114.9(6) . . . . ?
C18 C6 C110 C129 5.6(7) . . . . ?
C18 C78 C218 C71 -179.3(5) . . . . ?
C18 C78 C218 C79 61.5(7) . . . . ?
C18 C78 C218 C171 -55.9(8) . . . . ?
C20 C32 C118 C17 -115.9(7) . . . . ?
C20 C32 C118 C75 123.3(6) . . . . ?
C20 C32 C118 C167 3.9(9) . . . . ?
C20 C32 C174 C130 0.5(8) . . . . ?
C20 C46 C62 O28 -33.1(6) . . . . ?
C20 C46 C62 O2 148.4(4) . . . . ?
C20 C46 C66 C130 2.5(7) . . . . ?
C22 C14 C48 C182 -177.7(4) . . . . ?
C22 C14 C92 C140 177.8(4) . . . . ?
C24 C58 C68 C98 176.8(5) . . . . ?
C24 C58 C138 C123 -176.5(5) . . . . ?
C26 C44 C154 C94 177.4(5) . . . . ?
C28 C114 C142 C210 -0.3(8) . . . . ?
C28 C125 C127 C67 -81.6(7) . . . . ?
C28 C125 C127 C83 158.5(7) . . . . ?
C28 C125 C127 C177 36.9(8) . . . . ?
C30 C72 C212 C115 -173.6(9) . . . . ?
C30 C72 C212 C2 0.4(9) . . . . ?
C30 C72 C212 C1A 174.6(8) . . . . ?
C30 C148 C135 C2 3.4(11) . . . . ?
C30 C148 C135 C183 -176.5(7) . . . . ?
C32 C20 C46 C62 -177.9(5) . . . . ?
C32 C20 C46 C66 0.8(8) . . . . ?
C34 C44 C154 C94 0.9(8) . . . . ?
C34 C80 C82 C94 -0.1(8) . . . . ?
C34 C80 C178 C180 -122.0(6) . . . . ?
C34 C80 C178 C186 119.9(6) . . . . ?
C34 C80 C178 C137 -0.7(8) . . . . ?
C36 C120 C168 C190 -2.6(8) . . . . ?
C36 C158 C159 C181 65.6(10) . . . . ?
C36 C158 C159 C191 -53.9(11) . . . . ?
C36 C158 C159 C113 -163.4(9) . . . . ?
C36 C158 C159 C238 34(2) . . . . ?
C36 C158 C159 C1N 145(2) . . . . ?
C36 C158 C159 C1O -100.8(14) . . . . ?
C38 C16 C144 C164 -1.1(8) . . . . ?
C38 C106 C136 C164 0.7(9) . . . . ?
C38 C106 C65 C141 -103.7(7) . . . . ?
C38 C106 C65 C95 138.9(7) . . . . ?
C38 C106 C65 C97 12.6(11) . . . . ?
C40 C70 C124 C128 178.1(4) . . . . ?
C42 C30 C72 C212 179.8(5) . . . . ?
C42 C30 C148 C135 178.2(6) . . . . ?
C44 C34 C80 C82 0.9(7) . . . . ?
C44 C34 C80 C178 -178.7(5) . . . . ?
C46 C20 C32 C118 173.9(5) . . . . ?
C46 C20 C32 C174 -2.2(8) . . . . ?
C46 C66 C130 C174 -4.1(8) . . . . ?
C46 C66 C130 C226 174.5(5) . . . . ?
C48 C14 C22 O13 165.9(4) . . . . ?
C48 C14 C22 O17 -14.9(6) . . . . ?
C48 C14 C92 C140 0.1(7) . . . . ?
C48 C182 C228 C193 1.4(14) . . . . ?
C48 C182 C228 C53 -117.1(10) . . . . ?
C48 C182 C228 C213 125.1(11) . . . . ?
C48 C182 C233 C1G 172.3(13) . . . . ?
C48 C182 C233 C53A -69.6(13) . . . . ?
C48 C182 C233 C1H 49.9(15) . . . . ?
C50 C96 C196 C166 0.6(10) . . . . ?
C50 C96 C196 C89 173.7(9) . . . . ?
C50 C96 C196 C89A -172.7(11) . . . . ?
C50 C194 C31 C166 1.8(10) . . . . ?
C50 C194 C31 C155 -177.0(7) . . . . ?
C54 C102 C116 C88 -0.6(7) . . . . ?
C54 C102 C33 C21 -111.0(7) . . . . ?
C54 C102 C33 C43 6.5(9) . . . . ?
C54 C102 C33 C25 126.5(8) . . . . ?
C54 C108 C160 C37 -142.6(14) . . . . ?
C54 C108 C160 C199 -11.2(14) . . . . ?
C54 C108 C160 C101 100.6(11) . . . . ?
C54 C108 C160 C236 -53.7(16) . . . . ?
C54 C108 C160 C1M 68.2(18) . . . . ?
C54 C108 C160 C37A -167.9(10) . . . . ?
C56 C70 C124 C128 1.1(7) . . . . ?
C56 C132 C176 C208 -125.3(6) . . . . ?
C56 C132 C176 C121 116.2(6) . . . . ?
C56 C132 C176 C69 -4.8(8) . . . . ?
C58 C68 C98 C170 0.3(8) . . . . ?
C58 C68 C98 C214 -176.5(5) . . . . ?
C58 C138 C123 C170 -0.9(9) . . . . ?
C58 C138 C123 C39 180.0(6) . . . . ?
C60 C120 C168 C190 179.0(5) . . . . ?
C62 C46 C66 C130 -178.8(5) . . . . ?
C64 C114 C142 C210 -177.9(5) . . . . ?
C66 C46 C62 O28 148.2(4) . . . . ?
C66 C46 C62 O2 -30.3(7) . . . . ?
C66 C130 C174 C32 2.7(8) . . . . ?
C66 C130 C226 C77 -108.5(8) . . . . ?
C66 C130 C226 C41 138.6(9) . . . . ?
C66 C130 C226 C195 3.7(11) . . . . ?
C66 C130 C226 C41A 154.2(10) . . . . ?
C66 C130 C226 C77A -81.3(11) . . . . ?
C66 C130 C226 C240 42.1(11) . . . . ?
C68 C58 C138 C123 1.5(8) . . . . ?
C68 C98 C170 C123 0.3(9) . . . . ?
C68 C98 C214 C23 116.6(7) . . . . ?
C68 C98 C214 C3 -127.3(7) . . . . ?
C68 C98 C214 C105 -5.2(10) . . . . ?
C70 C56 C132 C84 2.8(7) . . . . ?
C70 C56 C132 C176 -178.2(5) . . . . ?
C70 C124 C128 C84 -0.3(7) . . . . ?
C70 C124 C128 C29 -177.5(4) . . . . ?
C72 C30 C42 O14 -3.7(7) . . . . ?
C72 C30 C42 O25 174.6(4) . . . . ?
C72 C30 C148 C135 -0.9(9) . . . . ?
C72 C212 C115 C151 -54.0(13) . . . . ?
C72 C212 C115 C107 66.3(14) . . . . ?
C72 C212 C115 C219 -172.5(11) . . . . ?
C72 C212 C2 C135 2.3(11) . . . . ?
C72 C212 C1A C231 -126.1(14) . . . . ?
C72 C212 C1A C1B 112.1(13) . . . . ?
C72 C212 C1A C1C -4.4(17) . . . . ?
C74 C1 C6 C18 0.2(7) . . . . ?
C74 C1 C6 C110 -178.6(4) . . . . ?
C74 C12 C78 C18 2.1(7) . . . . ?
C74 C12 C78 C218 -179.4(4) . . . . ?
C76 C134 C184 C188 1.6(11) . . . . ?
C76 C134 C222 C220 6.4(9) . . . . ?
C76 C134 C222 C19 -111.6(7) . . . . ?
C76 C134 C222 C179 130.3(7) . . . . ?
C78 C12 C74 C1 -1.7(7) . . . . ?
C78 C12 C74 C104 178.4(4) . . . . ?
C80 C34 C44 C26 -177.9(4) . . . . ?
C80 C34 C44 C154 -1.3(7) . . . . ?
C80 C82 C94 C154 -0.4(9) . . . . ?
C80 C82 C94 C204 178.0(6) . . . . ?
C82 C80 C178 C180 58.4(7) . . . . ?
C82 C80 C178 C186 -59.7(6) . . . . ?
C82 C80 C178 C137 179.8(5) . . . . ?
C82 C94 C154 C44 0.0(8) . . . . ?
C82 C94 C204 C35 -107.8(8) . . . . ?
C82 C94 C204 C9 19.4(9) . . . . ?
C82 C94 C204 C173 133.0(7) . . . . ?
C84 C128 C29 C192 10.8(7) . . . . ?
C84 C128 C29 C202 -111.3(6) . . . . ?
C84 C128 C29 C131 130.4(5) . . . . ?
C84 C132 C176 C208 53.7(7) . . . . ?
C84 C132 C176 C121 -64.8(7) . . . . ?
C84 C132 C176 C69 174.3(6) . . . . ?
C86 C156 C145 C45 3.4(15) . . . . ?
C86 C156 C235 C45A -21(2) . . . . ?
C86 C162 C119 C45 15.6(12) . . . . ?
C86 C162 C119 C45A -24.7(13) . . . . ?
C86 C162 C133 C143 9.2(10) . . . . ?
C86 C162 C133 C87 125.8(7) . . . . ?
C86 C162 C133 C93 -114.4(8) . . . . ?
C88 C90 C108 C54 -1.0(8) . . . . ?
C88 C90 C108 C160 178.0(5) . . . . ?
C90 C88 C112 O18 -3.1(6) . . . . ?
C90 C88 C112 O23 175.6(5) . . . . ?
C90 C88 C116 C102 0.4(8) . . . . ?
C90 C108 C160 C37 38.4(15) . . . . ?
C90 C108 C160 C199 169.8(13) . . . . ?
C90 C108 C160 C101 -78.4(11) . . . . ?
C90 C108 C160 C236 127.3(16) . . . . ?
C90 C108 C160 C1M -110.8(18) . . . . ?
C90 C108 C160 C37A 13.1(12) . . . . ?
C92 C14 C22 O13 -11.9(6) . . . . ?
C92 C14 C22 O17 167.3(4) . . . . ?
C92 C14 C48 C182 0.0(7) . . . . ?
C92 C140 C150 C182 -0.7(9) . . . . ?
C92 C140 C229 C117 172.9(5) . . . . ?
C92 C140 C229 C139 53.5(8) . . . . ?
C92 C140 C229 C5 -67.9(7) . . . . ?
C96 C50 C194 C31 -1.6(9) . . . . ?
C96 C196 C89 C99 -61.0(14) . . . . ?
C96 C196 C89 C55 61.6(14) . . . . ?
C96 C196 C89 C153 177.0(12) . . . . ?
C96 C196 C89A C55A 16(2) . . . . ?
C96 C196 C89A C99A -108(2) . . . . ?
C96 C196 C89A C237 133(2) . . . . ?
C98 C170 C123 C138 0.0(10) . . . . ?
C98 C170 C123 C39 179.1(7) . . . . ?
C100 C188 C157 C207 26(2) . . . . ?
C100 C188 C157 C209 155.1(17) . . . . ?
C100 C188 C157 C223 -88.9(16) . . . . ?
C100 C188 C239 C1P 125.3(12) . . . . ?
C100 C188 C239 C1Q 6.3(16) . . . . ?
C100 C188 C239 C1R -113.6(12) . . . . ?
C102 C54 C108 C90 0.8(8) . . . . ?
C102 C54 C108 C160 -178.2(5) . . . . ?
C106 C136 C164 C144 0.0(8) . . . . ?
C106 C136 C164 C59 177.5(5) . . . . ?
C108 C54 C102 C116 0.0(8) . . . . ?
C108 C54 C102 C33 -179.4(5) . . . . ?
C110 C6 C18 C78 179.1(5) . . . . ?
C112 C88 C90 C108 178.5(4) . . . . ?
C112 C88 C116 C102 -177.6(4) . . . . ?
C114 C28 C125 C61 -2.0(8) . . . . ?
C114 C28 C125 C127 175.2(5) . . . . ?
C114 C142 C210 C61 -0.8(9) . . . . ?
C114 C142 C210 C165 178.4(8) . . . . ?
C114 C142 C210 C234 179.5(12) . . . . ?
C116 C88 C90 C108 0.5(8) . . . . ?
C116 C88 C112 O18 174.9(4) . . . . ?
C116 C88 C112 O23 -6.3(7) . . . . ?
C116 C102 C33 C21 69.6(8) . . . . ?
C116 C102 C33 C43 -172.8(6) . . . . ?
C116 C102 C33 C25 -52.8(9) . . . . ?
C118 C32 C174 C130 -175.7(5) . . . . ?
C120 C36 C158 C152 1.1(9) . . . . ?
C120 C36 C158 C159 -179.7(6) . . . . ?
C120 C168 C190 C152 2.3(8) . . . . ?
C120 C168 C190 C73 -178.8(5) . . . . ?
C122 C76 C134 C184 -2.4(8) . . . . ?
C122 C76 C134 C222 176.0(5) . . . . ?
C122 C100 C188 C184 -0.9(11) . . . . ?
C122 C100 C188 C157 -174.7(11) . . . . ?
C122 C100 C188 C239 173.5(9) . . . . ?
C124 C128 C29 C192 -172.2(5) . . . . ?
C124 C128 C29 C202 65.7(6) . . . . ?
C124 C128 C29 C131 -52.6(6) . . . . ?
C126 C156 C145 C45 169.4(10) . . . . ?
C126 C156 C235 C45A 178.2(14) . . . . ?
C128 C84 C132 C56 -2.1(8) . . . . ?
C128 C84 C132 C176 178.9(5) . . . . ?
C132 C56 C70 C40 -179.4(4) . . . . ?
C132 C56 C70 C124 -2.4(7) . . . . ?
C132 C84 C128 C124 0.9(7) . . . . ?
C132 C84 C128 C29 178.0(5) . . . . ?
C134 C76 C122 C52 -177.9(5) . . . . ?
C134 C76 C122 C100 1.7(8) . . . . ?
C134 C184 C188 C100 0.1(12) . . . . ?
C134 C184 C188 C157 173.7(12) . . . . ?
C134 C184 C188 C239 -174.4(9) . . . . ?
C136 C106 C65 C141 74.5(8) . . . . ?
C136 C106 C65 C95 -42.8(9) . . . . ?
C136 C106 C65 C97 -169.1(8) . . . . ?
C136 C164 C59 C216 18.0(8) . . . . ?
C136 C164 C59 C15 137.7(6) . . . . ?
C136 C164 C59 C161 -100.2(7) . . . . ?
C138 C58 C68 C98 -1.2(7) . . . . ?
C138 C123 C39 C81 65.2(8) . . . . ?
C138 C123 C39 C169 -52.8(10) . . . . ?
C138 C123 C39 C175 -171.6(7) . . . . ?
C140 C150 C182 C48 0.8(9) . . . . ?
C140 C150 C182 C228 -176.4(8) . . . . ?
C140 C150 C182 C233 -179.8(9) . . . . ?
C142 C210 C61 C125 0.6(10) . . . . ?
C142 C210 C165 C211 -127.4(12) . . . . ?
C142 C210 C165 C221 -18.9(17) . . . . ?
C142 C210 C165 C225 106.2(16) . . . . ?
C142 C210 C234 C1I -76(2) . . . . ?
C142 C210 C234 C1J 178.2(16) . . . . ?
C142 C210 C234 C1K 48(3) . . . . ?
C144 C16 C38 C106 1.8(8) . . . . ?
C144 C164 C59 C216 -164.6(5) . . . . ?
C144 C164 C59 C15 -44.9(7) . . . . ?
C144 C164 C59 C161 77.3(7) . . . . ?
C148 C30 C42 O14 177.2(5) . . . . ?
C148 C30 C42 O25 -4.5(7) . . . . ?
C148 C30 C72 C212 -1.1(8) . . . . ?
C148 C135 C183 C185 6.1(14) . . . . ?
C148 C135 C183 C47 -117.0(9) . . . . ?
C148 C135 C183 C109 129.0(9) . . . . ?
C150 C140 C229 C117 -10.1(9) . . . . ?
C150 C140 C229 C139 -129.4(7) . . . . ?
C150 C140 C229 C5 109.2(7) . . . . ?
C150 C182 C228 C193 178.5(9) . . . . ?
C150 C182 C228 C53 60.0(12) . . . . ?
C150 C182 C228 C213 -57.8(13) . . . . ?
C150 C182 C233 C1G -7.2(19) . . . . ?
C150 C182 C233 C53A 111.0(12) . . . . ?
C150 C182 C233 C1H -129.5(12) . . . . ?
C152 C158 C159 C181 -115.2(10) . . . . ?
C152 C158 C159 C191 125.2(9) . . . . ?
C152 C158 C159 C113 15.7(12) . . . . ?
C152 C158 C159 C238 -147(2) . . . . ?
C152 C158 C159 C1N -36(2) . . . . ?
C152 C158 C159 C1O 78.3(15) . . . . ?
C152 C190 C73 C187 9.7(10) . . . . ?
C152 C190 C73 C49 129.3(8) . . . . ?
C152 C190 C73 C201 -109.2(8) . . . . ?
C154 C94 C204 C35 70.6(9) . . . . ?
C154 C94 C204 C9 -162.3(6) . . . . ?
C154 C94 C204 C173 -48.6(8) . . . . ?
C156 C86 C162 C119 0.0(9) . . . . ?
C156 C86 C162 C133 -180.0(6) . . . . ?
C156 C145 C45 C119 10.8(18) . . . . ?
C156 C145 C45 C11 -176.1(10) . . . . ?
C156 C235 C45A C119 -3(3) . . . . ?
C156 C235 C45A C11A -169.4(15) . . . . ?
C158 C36 C120 C60 179.2(5) . . . . ?
C158 C36 C120 C168 0.8(8) . . . . ?
C158 C152 C190 C168 -0.4(10) . . . . ?
C158 C152 C190 C73 -179.2(6) . . . . ?
C162 C86 C156 C126 -175.4(5) . . . . ?
C162 C86 C156 C145 -9.2(10) . . . . ?
C162 C86 C156 C235 24.4(13) . . . . ?
C162 C119 C45 C145 -20.7(16) . . . . ?
C162 C119 C45 C11 166.4(9) . . . . ?
C162 C119 C45A C235 27(2) . . . . ?
C162 C119 C45A C11A -168.2(14) . . . . ?
C166 C196 C89 C99 112.1(11) . . . . ?
C166 C196 C89 C55 -125.4(11) . . . . ?
C166 C196 C89 C153 -10.0(17) . . . . ?
C166 C196 C89A C55A -157.1(17) . . . . ?
C166 C196 C89A C99A 79(2) . . . . ?
C166 C196 C89A C237 -40(2) . . . . ?
C166 C31 C155 C217 179.9(11) . . . . ?
C166 C31 C155 C227 59.4(13) . . . . ?
C166 C31 C155 C57 -63.7(12) . . . . ?
C166 C31 C155 C230 114.2(13) . . . . ?
C166 C31 C155 C57A -115.5(15) . . . . ?
C166 C31 C155 C13 3.7(15) . . . . ?
C168 C190 C73 C187 -169.2(7) . . . . ?
C168 C190 C73 C49 -49.5(9) . . . . ?
C168 C190 C73 C201 72.0(8) . . . . ?
C170 C98 C214 C23 -60.1(8) . . . . ?
C170 C98 C214 C3 56.0(9) . . . . ?
C170 C98 C214 C105 178.0(8) . . . . ?
C170 C123 C39 C81 -113.9(8) . . . . ?
C170 C123 C39 C169 128.1(8) . . . . ?
C170 C123 C39 C175 9.3(11) . . . . ?
C174 C32 C118 C17 60.1(7) . . . . ?
C174 C32 C118 C75 -60.8(8) . . . . ?
C174 C32 C118 C167 179.9(6) . . . . ?
C174 C130 C226 C77 70.2(8) . . . . ?
C174 C130 C226 C41 -42.7(10) . . . . ?
C174 C130 C226 C195 -177.7(9) . . . . ?
C174 C130 C226 C41A -27.2(11) . . . . ?
C174 C130 C226 C77A 97.3(11) . . . . ?
C174 C130 C226 C240 -139.2(9) . . . . ?
C178 C80 C82 C94 179.5(5) . . . . ?
C184 C134 C222 C220 -175.2(7) . . . . ?
C184 C134 C222 C19 66.8(8) . . . . ?
C184 C134 C222 C179 -51.3(9) . . . . ?
C184 C188 C157 C207 -147.8(15) . . . . ?
C184 C188 C157 C209 -18(2) . . . . ?
C184 C188 C157 C223 97.7(17) . . . . ?
C184 C188 C239 C1P -60.5(16) . . . . ?
C184 C188 C239 C1Q -179.5(11) . . . . ?
C184 C188 C239 C1R 60.7(14) . . . . ?
C188 C100 C122 C52 179.6(6) . . . . ?
C188 C100 C122 C76 0.0(9) . . . . ?
C190 C152 C158 C36 -1.3(10) . . . . ?
C190 C152 C158 C159 179.5(7) . . . . ?
C194 C50 C96 C196 0.3(9) . . . . ?
C194 C31 C155 C217 -1.3(14) . . . . ?
C194 C31 C155 C227 -121.9(11) . . . . ?
C194 C31 C155 C57 115.1(11) . . . . ?
C194 C31 C155 C230 -67.1(13) . . . . ?
C194 C31 C155 C57A 63.2(16) . . . . ?
C194 C31 C155 C13 -177.5(12) . . . . ?
C196 C166 C31 C194 -0.9(11) . . . . ?
C196 C166 C31 C155 177.9(8) . . . . ?
C204 C94 C154 C44 -178.4(5) . . . . ?
C210 C61 C125 C28 0.8(9) . . . . ?
C210 C61 C125 C127 -176.4(6) . . . . ?
C212 C2 C135 C148 -4.2(12) . . . . ?
C212 C2 C135 C183 175.7(8) . . . . ?
C214 C98 C170 C123 177.1(6) . . . . ?
C222 C134 C184 C188 -176.9(7) . . . . ?
C226 C130 C174 C32 -176.0(5) . . . . ?
C229 C140 C150 C182 -177.8(6) . . . . ?
C115 C212 C2 C135 175.7(11) . . . . ?
C119 C162 C133 C143 -170.8(7) . . . . ?
C119 C162 C133 C87 -54.2(9) . . . . ?
C119 C162 C133 C93 65.5(9) . . . . ?
C61 C210 C165 C211 51.8(15) . . . . ?
C61 C210 C165 C221 160.4(13) . . . . ?
C61 C210 C165 C225 -74.6(17) . . . . ?
C61 C210 C234 C1I 104(2) . . . . ?
C61 C210 C234 C1J -1(2) . . . . ?
C61 C210 C234 C1K -132(2) . . . . ?
C61 C125 C127 C67 95.5(7) . . . . ?
C61 C125 C127 C83 -24.4(9) . . . . ?
C61 C125 C127 C177 -146.0(7) . . . . ?
C31 C166 C196 C96 -0.4(11) . . . . ?
C31 C166 C196 C89 -173.7(9) . . . . ?
C31 C166 C196 C89A 172.4(13) . . . . ?
C125 C28 C114 C64 179.3(5) . . . . ?
C125 C28 C114 C142 1.8(8) . . . . ?
C2 C212 C115 C151 132.6(10) . . . . ?
C2 C212 C115 C107 -107.1(11) . . . . ?
C2 C212 C115 C219 14.1(17) . . . . ?
C2 C212 C1A C231 48.2(15) . . . . ?
C2 C212 C1A C1B -73.6(14) . . . . ?
C2 C212 C1A C1C 169.9(11) . . . . ?
C2 C135 C183 C185 -173.8(10) . . . . ?
C2 C135 C183 C47 63.2(11) . . . . ?
C2 C135 C183 C109 -50.9(12) . . . . ?
C65 C106 C136 C164 -177.6(6) . . . . ?
C33 C102 C116 C88 178.8(5) . . . . ?
C133 C162 C119 C45 -164.4(9) . . . . ?
C133 C162 C119 C45A 155.3(11) . . . . ?
C165 C210 C61 C125 -178.6(8) . . . . ?
C203 C11 C45 C119 109.8(13) . . . . ?
C203 C11 C45 C145 -62.7(15) . . . . ?
C51 C11 C45 C119 -8.4(17) . . . . ?
C51 C11 C45 C145 179.0(12) . . . . ?
C7 C11 C45 C119 -133.3(14) . . . . ?
C7 C11 C45 C145 54.2(16) . . . . ?
C1A C212 C2 C135 -172.4(9) . . . . ?
C234 C210 C61 C125 -179.8(13) . . . . ?
C1L C11A C45A C119 76(3) . . . . ?
C1L C11A C45A C235 -118(2) . . . . ?
C51A C11A C45A C119 -45(2) . . . . ?
C51A C11A C45A C235 120(2) . . . . ?
C7A C11A C45A C119 -174(2) . . . . ?
C7A C11A C45A C235 -9(3) . . . . ?

