#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:05:04 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/13/1571343.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571343
loop_
_publ_author_name
'Tricoire, Maxime'
'Hsueh, Fang-Che'
'Keener, Megan'
'Rajeshkumar, Thayalan'
'Scopelliti, Rosario'
'Zivkovic, Ivica'
'Maron, Laurent'
'Mazzanti, Marinella'
_publ_section_title
;
 Siloxide tripodal ligands as a scaffold for stabilizing lanthanides in
 the +4 oxidation state.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              6874
_journal_page_last               6883
_journal_paper_doi               10.1039/d4sc00051j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C52 H77 O10 Si3 Tb'
_chemical_formula_sum            'C52 H77 O10 Si3 Tb'
_chemical_formula_weight         1105.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                89.0799(15)
_cell_angle_beta                 88.765(2)
_cell_angle_gamma                87.017(2)
_cell_formula_units_Z            4
_cell_length_a                   13.9674(4)
_cell_length_b                   18.1707(4)
_cell_length_c                   21.7736(4)
_cell_measurement_reflns_used    17069
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      72.3410
_cell_measurement_theta_min      3.8760
_cell_volume                     5516.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  -3.00   1.00    8.50    --  -40.66  56.00  69.00   27
  2  ω   -112.00 -15.00   1.00    8.50    --  -40.66 -56.00 -73.00   97
  3  ω     19.00  44.00   1.00    8.50    --   40.66 -56.00 -73.00   25
  4  ω     69.00  98.00   1.00    8.50    --   40.66  56.00  69.00   29
  5  ω     32.00  69.00   1.00   34.00    --  105.15 -56.00 -73.00   37
  6  ω    136.00 177.00   1.00   34.00    --  105.15  56.00  69.00   41
  7  ω   -111.00 -14.00   1.00    8.50    --  -40.66 -57.00-150.00   97
  8  ω    -19.00  73.00   1.00    8.50    --   40.66 -77.00   0.00   92
  9  ω    -19.00  58.00   1.00    8.50    --   40.66 -77.00 150.00   77
 10  ω     28.00  92.00   1.00    8.50    --   40.66-125.00 120.00   64
 11  ω     62.00 109.00   1.00   34.00    --  105.15-111.00 120.00   47
 12  ω     63.00 105.00   1.00   34.00    --  105.15 178.00 -60.00   42
 13  ω     77.00 136.00   1.00   34.00    --  105.15  30.00-180.00   59
 14  ω     63.00  93.00   1.00   34.00    --  105.15 178.00  60.00   30
 15  ω     33.00  60.00   1.00   34.00    --  105.15-111.00 120.00   27
 16  ω    117.00 146.00   1.00   34.00    --  105.15 178.00  60.00   29
 17  ω     32.00 108.00   1.00   34.00    --  105.15-111.00  30.00   76
 18  ω    135.00 174.00   1.00   34.00    --  105.15 111.00  30.00   39
 19  ω    115.00 143.00   1.00   34.00    --  105.15  77.00 150.00   28
 20  ω    107.00 177.00   1.00   34.00    --  105.15 111.00-180.00   70
 21  ω     77.00 175.00   1.00   34.00    --  105.15  30.00 -90.00   98
 22  ω    139.00 174.00   1.00   34.00    --  105.15  30.00-180.00   35
 23  ω    150.00 175.00   1.00   34.00    --  105.15  77.00 150.00   25
 24  ω     77.00 109.00   1.00   34.00    --  105.15-111.00-180.00   32
 25  ω     40.00 109.00   1.00   34.00    --  105.15-111.00 -90.00   69
 26  ω    111.00 138.00   1.00   34.00    --  105.15 111.00-150.00   27
 27  ω     35.00 132.00   1.00   34.00    --  105.15 -61.00  90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0100978000
_diffrn_orient_matrix_UB_12      0.0611564000
_diffrn_orient_matrix_UB_13      0.0472683000
_diffrn_orient_matrix_UB_21      0.1096849000
_diffrn_orient_matrix_UB_22      -0.0144396000
_diffrn_orient_matrix_UB_23      -0.0017860000
_diffrn_orient_matrix_UB_31      0.0084266000
_diffrn_orient_matrix_UB_32      0.0571022000
_diffrn_orient_matrix_UB_33      -0.0526502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45368
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.726
_diffrn_reflns_theta_min         3.148
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.350
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         21318
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0488P)²+1.7509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16912
_reflns_number_total             21318
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00051j2.cif
_cod_data_source_block           mt-201
_cod_depositor_comments
'Adding full bibliography for 1571342--1571354.cif.'
_cod_database_code               1571343
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C52 H77 O10 Si3 Tb1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.655
_shelx_estimated_absorpt_t_min   0.379
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O10-C53 \\sim O10-C49 \\sim O10-C56 \\sim O10-C52
 with sigma of 0.02
 C53-C54 \\sim C49-C50 \\sim C55-C54 \\sim C50-C51 \\sim C52-C51 \\sim C56-C55
 with sigma of 0.02
 C74-C69 \\sim C71-C69 \\sim C73-C69 \\sim C70-C69 \\sim C75-C69 \\sim C72-C69
 with sigma of 0.02
 C74-C73 \\sim C73-C75
 with sigma of 0.02
 C72-C71 \\sim C71-C70
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O10 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim
C56: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=
 Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=1-FVAR(2)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,
 H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C108(H10S,H10T),
 C109(H10U,H10V), C110(H11A,H11B), C111(H11C,H11D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C22(H22),
 C23(H23), C24(H24), C25(H25), C36(H36), C37(H37), C38(H38), C39(H39), C58(H58),
  C60(H60), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C81(H81),
 C82(H82), C83(H83), C84(H84), C95(H95), C96(H96), C97(H97), C98(H98)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C), C79(H79A,H79B,H79C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C),
 C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C105(H10J,
 H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,H10Q,H10R)
;
_olex2_date_sample_data_collection 2023-01-19
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.997
_oxdiff_exptl_absorpt_empirical_full_min 0.466
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.50637(2) 0.20102(2) 0.61559(2) 0.02741(6) Uani 1 1 d . . . . .
Si1 Si 0.40292(8) 0.28339(5) 0.47882(5) 0.0296(2) Uani 1 1 d . . . . .
Si2 Si 0.76050(8) 0.16579(6) 0.61049(5) 0.0347(2) Uani 1 1 d . . . . .
Si3 Si 0.36554(7) 0.09149(5) 0.71924(4) 0.0276(2) Uani 1 1 d . . . . .
O1 O 0.4488(2) 0.27354(13) 0.54500(12) 0.0330(6) Uani 1 1 d . . . . .
O2 O 0.4782(2) 0.27639(13) 0.42041(12) 0.0321(6) Uani 1 1 d . . . . .
O3 O 0.3440(2) 0.36266(14) 0.46940(13) 0.0354(6) Uani 1 1 d . . . . .
O4 O 0.6587(2) 0.20521(17) 0.62579(13) 0.0394(7) Uani 1 1 d . . . . .
O5 O 0.7839(3) 0.08693(19) 0.64660(15) 0.0509(9) Uani 1 1 d . . . . .
O6 O 0.8509(2) 0.21645(16) 0.62331(13) 0.0397(7) Uani 1 1 d . . . . .
O7 O 0.4234(2) 0.15766(14) 0.69098(12) 0.0321(6) Uani 1 1 d . . . . .
O8 O 0.34072(19) 0.09876(15) 0.79272(12) 0.0321(6) Uani 1 1 d . . . . .
O9 O 0.2624(2) 0.07947(15) 0.68650(12) 0.0335(6) Uani 1 1 d . . . . .
O10 O 0.4921(2) 0.30847(16) 0.67730(14) 0.0459(8) Uani 1 1 d D U . . .
C1 C 0.4212(3) 0.10781(18) 0.51943(16) 0.0233(7) Uani 1 1 d . . . . .
C2 C 0.5119(3) 0.12319(18) 0.49463(16) 0.0239(7) Uani 1 1 d . . . . .
H2 H 0.515651 0.151734 0.457798 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5965(3) 0.09776(18) 0.52251(16) 0.0235(7) Uani 1 1 d . . . . .
C4 C 0.5909(3) 0.05379(18) 0.57633(16) 0.0250(7) Uani 1 1 d . . . . .
H4 H 0.648085 0.036003 0.595620 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5020(3) 0.03617(18) 0.60152(16) 0.0233(7) Uani 1 1 d . . . . .
C6 C 0.4177(3) 0.06377(18) 0.57318(15) 0.0229(7) Uani 1 1 d . . . . .
H6 H 0.357245 0.052469 0.590648 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3314(3) 0.13523(19) 0.48908(16) 0.0253(7) Uani 1 1 d . . . . .
C8 C 0.2590(3) 0.0858(2) 0.48279(17) 0.0290(8) Uani 1 1 d . . . . .
H8 H 0.267648 0.037492 0.499824 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1759(3) 0.1050(2) 0.4527(2) 0.0396(10) Uani 1 1 d . . . . .
H9 H 0.127724 0.070420 0.448899 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1632(3) 0.1757(2) 0.4279(2) 0.0451(11) Uani 1 1 d . . . . .
H10 H 0.106645 0.189487 0.406208 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2333(3) 0.2260(2) 0.4349(2) 0.0393(9) Uani 1 1 d . . . . .
H11 H 0.222978 0.274394 0.418357 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3187(3) 0.2081(2) 0.46564(17) 0.0293(8) Uani 1 1 d . . . . .
C13 C 0.5571(3) 0.3198(2) 0.40077(19) 0.0348(9) Uani 1 1 d . . . . .
C14 C 0.6197(4) 0.3345(3) 0.4544(2) 0.0605(15) Uani 1 1 d . . . . .
H14A H 0.582549 0.363784 0.484855 0.091 Uiso 1 1 calc R U . . .
H14B H 0.674875 0.361608 0.439973 0.091 Uiso 1 1 calc R U . . .
H14C H 0.642253 0.287538 0.473209 0.091 Uiso 1 1 calc R U . . .
C15 C 0.5184(4) 0.3918(3) 0.3716(2) 0.0503(12) Uani 1 1 d . . . . .
H15A H 0.475387 0.380992 0.338311 0.076 Uiso 1 1 calc R U . . .
H15B H 0.571881 0.419310 0.355048 0.076 Uiso 1 1 calc R U . . .
H15C H 0.482999 0.421259 0.402723 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6136(4) 0.2745(3) 0.3528(2) 0.0556(13) Uani 1 1 d . . . . .
H16A H 0.635715 0.227162 0.371099 0.083 Uiso 1 1 calc R U . . .
H16B H 0.669066 0.301379 0.338459 0.083 Uiso 1 1 calc R U . . .
H16C H 0.572433 0.265848 0.318085 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2950(4) 0.4110(2) 0.5126(2) 0.0480(11) Uani 1 1 d . . . . .
C18 C 0.2299(4) 0.3699(3) 0.5553(3) 0.0642(15) Uani 1 1 d . . . . .
H18A H 0.267860 0.332533 0.578568 0.096 Uiso 1 1 calc R U . . .
H18B H 0.182122 0.345827 0.531424 0.096 Uiso 1 1 calc R U . . .
H18C H 0.197309 0.404514 0.583905 0.096 Uiso 1 1 calc R U . . .
C19 C 0.3718(5) 0.4463(3) 0.5518(3) 0.080(2) Uani 1 1 d . . . . .
H19A H 0.340550 0.483500 0.578655 0.119 Uiso 1 1 calc R U . . .
H19B H 0.418430 0.469718 0.524523 0.119 Uiso 1 1 calc R U . . .
H19C H 0.404898 0.408046 0.576843 0.119 Uiso 1 1 calc R U . . .
C20 C 0.2425(6) 0.4695(3) 0.4747(3) 0.095(3) Uani 1 1 d . . . . .
H20A H 0.192503 0.447185 0.451459 0.142 Uiso 1 1 calc R U . . .
H20B H 0.287763 0.492348 0.446157 0.142 Uiso 1 1 calc R U . . .
H20C H 0.213046 0.507177 0.501893 0.142 Uiso 1 1 calc R U . . .
C21 C 0.6924(3) 0.11266(19) 0.49416(17) 0.0275(7) Uani 1 1 d . . . . .
C22 C 0.7039(3) 0.0986(2) 0.43104(18) 0.0306(8) Uani 1 1 d . . . . .
H22 H 0.650857 0.084363 0.408260 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7920(3) 0.1056(2) 0.4020(2) 0.0401(10) Uani 1 1 d . . . . .
H23 H 0.799591 0.096032 0.359312 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8690(3) 0.1263(2) 0.4352(2) 0.0443(10) Uani 1 1 d . . . . .
H24 H 0.930207 0.129480 0.415685 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8569(3) 0.1427(2) 0.4972(2) 0.0387(9) Uani 1 1 d . . . . .
H25 H 0.910106 0.158300 0.519229 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7685(3) 0.1369(2) 0.52802(18) 0.0312(8) Uani 1 1 d . . . . .
C27 C 0.7944(4) 0.0633(3) 0.7089(2) 0.0589(15) Uani 1 1 d . . . . .
C28 C 0.7018(4) 0.0677(5) 0.7411(2) 0.080(2) Uani 1 1 d . . . . .
H28A H 0.683469 0.119304 0.749822 0.120 Uiso 1 1 calc R U . . .
H28B H 0.706255 0.039453 0.779728 0.120 Uiso 1 1 calc R U . . .
H28C H 0.653314 0.047201 0.715316 0.120 Uiso 1 1 calc R U . . .
C29 C 0.8745(4) 0.0973(3) 0.7374(2) 0.0577(14) Uani 1 1 d . . . . .
H29A H 0.932053 0.090450 0.711155 0.087 Uiso 1 1 calc R U . . .
H29B H 0.886225 0.074133 0.777669 0.087 Uiso 1 1 calc R U . . .
H29C H 0.858912 0.150079 0.742472 0.087 Uiso 1 1 calc R U . . .
C30 C 0.8217(6) -0.0224(3) 0.7047(3) 0.0750(18) Uani 1 1 d . . . . .
H30A H 0.769743 -0.047043 0.685164 0.112 Uiso 1 1 calc R U . . .
H30B H 0.831141 -0.043032 0.746122 0.112 Uiso 1 1 calc R U . . .
H30C H 0.880961 -0.030095 0.680229 0.112 Uiso 1 1 calc R U . . .
C31 C 0.8630(3) 0.2948(3) 0.6199(2) 0.0457(11) Uani 1 1 d . . . . .
C32 C 0.8004(4) 0.3308(3) 0.5709(3) 0.0567(13) Uani 1 1 d . . . . .
H32A H 0.819431 0.310664 0.530740 0.085 Uiso 1 1 calc R U . . .
H32B H 0.808103 0.384149 0.570354 0.085 Uiso 1 1 calc R U . . .
H32C H 0.733192 0.321041 0.579935 0.085 Uiso 1 1 calc R U . . .
C33 C 0.8382(5) 0.3248(4) 0.6834(3) 0.0768(18) Uani 1 1 d . . . . .
H33A H 0.773015 0.311960 0.695453 0.115 Uiso 1 1 calc R U . . .
H33B H 0.841774 0.378514 0.682647 0.115 Uiso 1 1 calc R U . . .
H33C H 0.883677 0.303195 0.713155 0.115 Uiso 1 1 calc R U . . .
C34 C 0.9676(4) 0.3041(3) 0.6059(3) 0.0706(17) Uani 1 1 d . . . . .
H34A H 1.005924 0.282294 0.639368 0.106 Uiso 1 1 calc R U . . .
H34B H 0.979222 0.356706 0.601814 0.106 Uiso 1 1 calc R U . . .
H34C H 0.985801 0.279395 0.567391 0.106 Uiso 1 1 calc R U . . .
C35 C 0.4968(3) -0.01432(18) 0.65662(16) 0.0240(7) Uani 1 1 d . . . . .
C36 C 0.5552(3) -0.0793(2) 0.65550(17) 0.0296(8) Uani 1 1 d . . . . .
H36 H 0.597338 -0.088529 0.621345 0.035 Uiso 1 1 calc R U . . .
C37 C 0.5525(3) -0.1303(2) 0.70344(19) 0.0359(9) Uani 1 1 d . . . . .
H37 H 0.592643 -0.174155 0.702259 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4907(3) -0.1168(2) 0.75308(19) 0.0390(9) Uani 1 1 d . . . . .
H38 H 0.487094 -0.151891 0.785740 0.047 Uiso 1 1 calc R U . . .
C39 C 0.4344(3) -0.0519(2) 0.75487(18) 0.0346(9) Uani 1 1 d . . . . .
H39 H 0.393232 -0.043150 0.789585 0.042 Uiso 1 1 calc R U . . .
C40 C 0.4353(3) 0.0015(2) 0.70764(16) 0.0274(7) Uani 1 1 d . . . . .
C41 C 0.3919(3) 0.1258(2) 0.84354(18) 0.0371(9) Uani 1 1 d . . . . .
C42 C 0.3446(5) 0.2008(3) 0.8592(2) 0.0600(14) Uani 1 1 d . . . . .
H42A H 0.347901 0.233730 0.823204 0.090 Uiso 1 1 calc R U . . .
H42B H 0.378093 0.221908 0.893298 0.090 Uiso 1 1 calc R U . . .
H42C H 0.277309 0.195025 0.871155 0.090 Uiso 1 1 calc R U . . .
C43 C 0.3763(4) 0.0725(3) 0.8969(2) 0.0522(12) Uani 1 1 d . . . . .
H43A H 0.307810 0.064040 0.901580 0.078 Uiso 1 1 calc R U . . .
H43B H 0.399247 0.093473 0.934722 0.078 Uiso 1 1 calc R U . . .
H43C H 0.411885 0.025636 0.888769 0.078 Uiso 1 1 calc R U . . .
C44 C 0.4971(4) 0.1301(4) 0.8291(2) 0.0608(15) Uani 1 1 d . . . . .
H44A H 0.525006 0.080708 0.820453 0.091 Uiso 1 1 calc R U . . .
H44B H 0.528871 0.150174 0.864427 0.091 Uiso 1 1 calc R U . . .
H44C H 0.506022 0.162340 0.793168 0.091 Uiso 1 1 calc R U . . .
C45 C 0.1802(3) 0.1288(2) 0.6777(2) 0.0378(9) Uani 1 1 d . . . . .
C46 C 0.1334(3) 0.1499(3) 0.7383(2) 0.0448(10) Uani 1 1 d . . . . .
H46A H 0.115492 0.105265 0.760752 0.067 Uiso 1 1 calc R U . . .
H46B H 0.075823 0.181690 0.731020 0.067 Uiso 1 1 calc R U . . .
H46C H 0.178370 0.176316 0.762647 0.067 Uiso 1 1 calc R U . . .
C47 C 0.2113(4) 0.1989(3) 0.6428(2) 0.0522(12) Uani 1 1 d . . . . .
H47A H 0.250930 0.227216 0.669502 0.078 Uiso 1 1 calc R U . . .
H47B H 0.154275 0.229211 0.631220 0.078 Uiso 1 1 calc R U . . .
H47C H 0.248399 0.184702 0.605802 0.078 Uiso 1 1 calc R U . . .
C48 C 0.1137(3) 0.0885(3) 0.6377(2) 0.0427(10) Uani 1 1 d . . . . .
H48A H 0.146333 0.076533 0.598517 0.064 Uiso 1 1 calc R U . . .
H48B H 0.055964 0.119956 0.629966 0.064 Uiso 1 1 calc R U . . .
H48C H 0.095774 0.042957 0.658588 0.064 Uiso 1 1 calc R U . . .
C49 C 0.421(2) 0.3279(13) 0.7246(13) 0.062(5) Uani 0.300(17) 1 d D U P A 1
H49A H 0.440091 0.305689 0.764611 0.075 Uiso 0.300(17) 1 calc R U P A 1
H49B H 0.357807 0.310096 0.713931 0.075 Uiso 0.300(17) 1 calc R U P A 1
C50 C 0.4163(19) 0.4120(12) 0.7279(14) 0.071(4) Uani 0.300(17) 1 d D U P A 1
H50A H 0.393884 0.429993 0.768675 0.086 Uiso 0.300(17) 1 calc R U P A 1
H50B H 0.376601 0.435609 0.695267 0.086 Uiso 0.300(17) 1 calc R U P A 1
C51 C 0.524(3) 0.421(3) 0.717(3) 0.072(5) Uani 0.300(17) 1 d D U P A 1
H51A H 0.537889 0.473049 0.707953 0.086 Uiso 0.300(17) 1 calc R U P A 1
H51B H 0.562103 0.402242 0.751813 0.086 Uiso 0.300(17) 1 calc R U P A 1
C52 C 0.542(2) 0.3736(11) 0.6602(12) 0.058(4) Uani 0.300(17) 1 d D U P A 1
H52A H 0.515300 0.397814 0.622931 0.069 Uiso 0.300(17) 1 calc R U P A 1
H52B H 0.611663 0.361865 0.653296 0.069 Uiso 0.300(17) 1 calc R U P A 1
C53 C 0.4036(7) 0.3335(6) 0.7085(5) 0.057(3) Uani 0.700(17) 1 d D U P A 2
H53A H 0.370118 0.291714 0.727287 0.069 Uiso 0.700(17) 1 calc R U P A 2
H53B H 0.359817 0.361044 0.680137 0.069 Uiso 0.700(17) 1 calc R U P A 2
C54 C 0.4410(8) 0.3842(6) 0.7579(5) 0.073(3) Uani 0.700(17) 1 d D U P A 2
H54A H 0.389561 0.418742 0.773810 0.087 Uiso 0.700(17) 1 calc R U P A 2
H54B H 0.469551 0.355368 0.792518 0.087 Uiso 0.700(17) 1 calc R U P A 2
C55 C 0.5166(13) 0.4243(12) 0.7209(12) 0.079(3) Uani 0.700(17) 1 d D U P A 2
H55A H 0.487102 0.463167 0.693922 0.094 Uiso 0.700(17) 1 calc R U P A 2
H55B H 0.562953 0.446500 0.748016 0.094 Uiso 0.700(17) 1 calc R U P A 2
C56 C 0.5634(8) 0.3617(6) 0.6841(7) 0.070(3) Uani 0.700(17) 1 d D U P A 2
H56A H 0.585315 0.379866 0.643315 0.085 Uiso 0.700(17) 1 calc R U P A 2
H56B H 0.619470 0.339314 0.705883 0.085 Uiso 0.700(17) 1 calc R U P A 2
Tb2 Tb 0.05169(2) 0.70342(2) 0.87716(2) 0.02502(6) Uani 1 1 d . . . . .
Si4 Si -0.01917(7) 0.58232(6) 0.76017(4) 0.0278(2) Uani 1 1 d . . . . .
Si5 Si 0.28530(7) 0.68593(6) 0.94644(5) 0.0288(2) Uani 1 1 d . . . . .
Si6 Si -0.13827(7) 0.78827(5) 0.96688(5) 0.0263(2) Uani 1 1 d . . . . .
O11 O 0.0230(2) 0.65102(14) 0.79243(11) 0.0316(6) Uani 1 1 d . . . . .
O12 O -0.1329(2) 0.57259(17) 0.77277(13) 0.0376(6) Uani 1 1 d . . . . .
O13 O -0.0051(2) 0.58309(15) 0.68550(12) 0.0333(6) Uani 1 1 d . . . . .
O14 O 0.19361(19) 0.71664(15) 0.90928(12) 0.0319(6) Uani 1 1 d . . . . .
O15 O 0.3472(2) 0.61801(15) 0.91362(13) 0.0366(6) Uani 1 1 d . . . . .
O16 O 0.36209(19) 0.74885(15) 0.95816(13) 0.0346(6) Uani 1 1 d . . . . .
O17 O -0.06234(19) 0.77557(13) 0.91193(12) 0.0296(5) Uani 1 1 d . . . . .
O18 O -0.09047(19) 0.79511(14) 1.03404(12) 0.0313(6) Uani 1 1 d . . . . .
O19 O -0.2094(2) 0.86200(14) 0.95902(12) 0.0313(6) Uani 1 1 d . . . . .
O20 O 0.0913(2) 0.80372(15) 0.81025(13) 0.0382(6) Uani 1 1 d . . . . .
C57 C 0.0480(3) 0.54076(18) 0.90101(15) 0.0240(7) Uani 1 1 d . . . . .
C58 C 0.1153(3) 0.56299(18) 0.94305(16) 0.0243(7) Uani 1 1 d . . . . .
H58 H 0.180855 0.547064 0.937938 0.029 Uiso 1 1 calc R U . . .
C59 C 0.0873(3) 0.60824(18) 0.99232(16) 0.0237(7) Uani 1 1 d . . . . .
C60 C -0.0090(3) 0.63265(18) 0.99920(16) 0.0245(7) Uani 1 1 d . . . . .
H60 H -0.027779 0.664420 1.032044 0.029 Uiso 1 1 calc R U . . .
C61 C -0.0787(3) 0.61088(18) 0.95821(16) 0.0233(7) Uani 1 1 d . . . . .
C62 C -0.0485(3) 0.56481(18) 0.90953(16) 0.0243(7) Uani 1 1 d . . . . .
H62 H -0.094563 0.549525 0.881608 0.029 Uiso 1 1 calc R U . . .
C63 C 0.0761(3) 0.48708(19) 0.85146(17) 0.0262(7) Uani 1 1 d . . . . .
C64 C 0.1340(3) 0.4249(2) 0.86836(18) 0.0314(8) Uani 1 1 d . . . . .
H64 H 0.159410 0.421382 0.908479 0.038 Uiso 1 1 calc R U . . .
C65 C 0.1545(4) 0.3686(2) 0.8272(2) 0.0431(10) Uani 1 1 d . . . . .
H65 H 0.193502 0.326583 0.839108 0.052 Uiso 1 1 calc R U . . .
C66 C 0.1176(4) 0.3740(2) 0.7684(2) 0.0442(10) Uani 1 1 d . . . . .
H66 H 0.129482 0.334991 0.740312 0.053 Uiso 1 1 calc R U . . .
C67 C 0.0630(3) 0.4370(2) 0.75105(19) 0.0367(9) Uani 1 1 d . . . . .
H67 H 0.039546 0.440673 0.710420 0.044 Uiso 1 1 calc R U . . .
C68 C 0.0415(3) 0.4951(2) 0.79139(17) 0.0293(8) Uani 1 1 d . . . . .
C69 C -0.2172(3) 0.6116(3) 0.7499(2) 0.0535(13) Uani 1 1 d D U . . .
C70 C -0.291(2) 0.5536(19) 0.741(2) 0.079(10) Uani 0.136(9) 1 d D U P B 1
H70A H -0.264135 0.515033 0.714147 0.119 Uiso 0.136(9) 1 calc R U P B 1
H70B H -0.348914 0.576853 0.723155 0.119 Uiso 0.136(9) 1 calc R U P B 1
H70C H -0.307755 0.531632 0.781369 0.119 Uiso 0.136(9) 1 calc R U P B 1
C71 C -0.216(4) 0.663(2) 0.6958(14) 0.089(11) Uani 0.136(9) 1 d D U P B 1
H71A H -0.194240 0.711157 0.708686 0.134 Uiso 0.136(9) 1 calc R U P B 1
H71B H -0.280154 0.669804 0.679142 0.134 Uiso 0.136(9) 1 calc R U P B 1
H71C H -0.171328 0.642988 0.664149 0.134 Uiso 0.136(9) 1 calc R U P B 1
C72 C -0.256(3) 0.650(3) 0.8075(13) 0.076(10) Uani 0.136(9) 1 d D U P B 1
H72A H -0.252879 0.615610 0.842471 0.113 Uiso 0.136(9) 1 calc R U P B 1
H72B H -0.322515 0.667825 0.801376 0.113 Uiso 0.136(9) 1 calc R U P B 1
H72C H -0.216972 0.692231 0.815810 0.113 Uiso 0.136(9) 1 calc R U P B 1
C73 C -0.2401(5) 0.5761(6) 0.6898(3) 0.096(3) Uani 0.864(9) 1 d D U P B 2
H73A H -0.185646 0.579954 0.660949 0.143 Uiso 0.864(9) 1 calc R U P B 2
H73B H -0.297133 0.601399 0.672297 0.143 Uiso 0.864(9) 1 calc R U P B 2
H73C H -0.252232 0.524063 0.697223 0.143 Uiso 0.864(9) 1 calc R U P B 2
C74 C -0.1960(5) 0.6917(4) 0.7352(4) 0.085(3) Uani 0.864(9) 1 d D U P B 2
H74A H -0.178731 0.716152 0.772909 0.128 Uiso 0.864(9) 1 calc R U P B 2
H74B H -0.253059 0.717290 0.717944 0.128 Uiso 0.864(9) 1 calc R U P B 2
H74C H -0.142654 0.693172 0.705302 0.128 Uiso 0.864(9) 1 calc R U P B 2
C75 C -0.2947(5) 0.6046(6) 0.7968(4) 0.090(3) Uani 0.864(9) 1 d D U P B 2
H75A H -0.302649 0.552328 0.806331 0.135 Uiso 0.864(9) 1 calc R U P B 2
H75B H -0.354826 0.626833 0.780902 0.135 Uiso 0.864(9) 1 calc R U P B 2
H75C H -0.278053 0.629931 0.834185 0.135 Uiso 0.864(9) 1 calc R U P B 2
C76 C 0.0683(3) 0.6091(3) 0.6445(2) 0.0441(10) Uani 1 1 d . . . . .
C77 C 0.0701(6) 0.6920(3) 0.6465(3) 0.088(2) Uani 1 1 d . . . . .
H77A H 0.008191 0.713958 0.633278 0.132 Uiso 1 1 calc R U . . .
H77B H 0.121191 0.708769 0.618989 0.132 Uiso 1 1 calc R U . . .
H77C H 0.081938 0.707095 0.688566 0.132 Uiso 1 1 calc R U . . .
C78 C 0.1654(4) 0.5752(3) 0.6630(3) 0.0629(15) Uani 1 1 d . . . . .
H78A H 0.180172 0.591196 0.704313 0.094 Uiso 1 1 calc R U . . .
H78B H 0.214851 0.591221 0.633781 0.094 Uiso 1 1 calc R U . . .
H78C H 0.163968 0.521347 0.662643 0.094 Uiso 1 1 calc R U . . .
C79 C 0.0457(5) 0.5830(5) 0.5817(3) 0.096(3) Uani 1 1 d . . . . .
H79A H 0.038643 0.529611 0.583128 0.143 Uiso 1 1 calc R U . . .
H79B H 0.097988 0.594447 0.552913 0.143 Uiso 1 1 calc R U . . .
H79C H -0.014147 0.607878 0.567994 0.143 Uiso 1 1 calc R U . . .
C80 C 0.1593(3) 0.62387(19) 1.03942(16) 0.0261(7) Uani 1 1 d . . . . .
C81 C 0.1343(3) 0.6088(2) 1.10105(17) 0.0323(8) Uani 1 1 d . . . . .
H81 H 0.070459 0.597039 1.111590 0.039 Uiso 1 1 calc R U . . .
C82 C 0.2017(4) 0.6109(3) 1.14643(19) 0.0436(10) Uani 1 1 d . . . . .
H82 H 0.184359 0.599953 1.187891 0.052 Uiso 1 1 calc R U . . .
C83 C 0.2940(4) 0.6288(3) 1.1315(2) 0.0490(11) Uani 1 1 d . . . . .
H83 H 0.341345 0.628333 1.162188 0.059 Uiso 1 1 calc R U . . .
C84 C 0.3173(3) 0.6475(3) 1.0709(2) 0.0411(10) Uani 1 1 d . . . . .
H84 H 0.380544 0.661483 1.061220 0.049 Uiso 1 1 calc R U . . .
C85 C 0.2509(3) 0.6465(2) 1.02396(18) 0.0309(8) Uani 1 1 d . . . . .
C86 C 0.3884(3) 0.6102(3) 0.8532(2) 0.0423(10) Uani 1 1 d . . . . .
C87 C 0.4378(4) 0.6801(3) 0.8326(2) 0.0586(14) Uani 1 1 d . . . . .
H87A H 0.469651 0.671998 0.792598 0.088 Uiso 1 1 calc R U . . .
H87B H 0.485420 0.691795 0.862894 0.088 Uiso 1 1 calc R U . . .
H87C H 0.389809 0.721215 0.829250 0.088 Uiso 1 1 calc R U . . .
C88 C 0.3101(4) 0.5931(4) 0.8089(2) 0.0613(14) Uani 1 1 d . . . . .
H88A H 0.262829 0.634877 0.807086 0.092 Uiso 1 1 calc R U . . .
H88B H 0.278501 0.548919 0.823225 0.092 Uiso 1 1 calc R U . . .
H88C H 0.338490 0.584675 0.767944 0.092 Uiso 1 1 calc R U . . .
C89 C 0.4621(4) 0.5459(3) 0.8579(3) 0.0603(14) Uani 1 1 d . . . . .
H89A H 0.489268 0.535000 0.816950 0.090 Uiso 1 1 calc R U . . .
H89B H 0.431163 0.502492 0.874519 0.090 Uiso 1 1 calc R U . . .
H89C H 0.513349 0.558851 0.885113 0.090 Uiso 1 1 calc R U . . .
C90 C 0.3505(3) 0.8245(2) 0.9771(2) 0.0393(9) Uani 1 1 d . . . . .
C91 C 0.2987(4) 0.8292(3) 1.0398(2) 0.0501(11) Uani 1 1 d . . . . .
H91A H 0.335030 0.799252 1.069964 0.075 Uiso 1 1 calc R U . . .
H91B H 0.234347 0.810653 1.036482 0.075 Uiso 1 1 calc R U . . .
H91C H 0.293490 0.880580 1.052891 0.075 Uiso 1 1 calc R U . . .
C92 C 0.4513(4) 0.8502(3) 0.9829(3) 0.0566(13) Uani 1 1 d . . . . .
H92A H 0.448342 0.901777 0.995671 0.085 Uiso 1 1 calc R U . . .
H92B H 0.485153 0.845966 0.943093 0.085 Uiso 1 1 calc R U . . .
H92C H 0.485581 0.819606 1.013575 0.085 Uiso 1 1 calc R U . . .
C93 C 0.2952(4) 0.8713(3) 0.9295(2) 0.0523(12) Uani 1 1 d . . . . .
H93A H 0.230938 0.852803 0.925499 0.078 Uiso 1 1 calc R U . . .
H93B H 0.329339 0.868325 0.889766 0.078 Uiso 1 1 calc R U . . .
H93C H 0.289705 0.922634 0.942704 0.078 Uiso 1 1 calc R U . . .
C94 C -0.1816(3) 0.6332(2) 0.96675(16) 0.0253(7) Uani 1 1 d . . . . .
C95 C -0.2460(3) 0.5765(2) 0.96826(17) 0.0306(8) Uani 1 1 d . . . . .
H95 H -0.222464 0.527148 0.962012 0.037 Uiso 1 1 calc R U . . .
C96 C -0.3430(3) 0.5910(2) 0.97864(19) 0.0360(9) Uani 1 1 d . . . . .
H96 H -0.385472 0.551840 0.980708 0.043 Uiso 1 1 calc R U . . .
C97 C -0.3780(3) 0.6637(2) 0.9861(2) 0.0383(9) Uani 1 1 d . . . . .
H97 H -0.444654 0.674576 0.992545 0.046 Uiso 1 1 calc R U . . .
C98 C -0.3147(3) 0.7201(2) 0.98392(18) 0.0334(8) Uani 1 1 d . . . . .
H98 H -0.339365 0.769405 0.988637 0.040 Uiso 1 1 calc R U . . .
C99 C -0.2153(3) 0.7068(2) 0.97501(16) 0.0280(7) Uani 1 1 d . . . . .
C100 C -0.0293(3) 0.8495(2) 1.0578(2) 0.0385(9) Uani 1 1 d . . . . .
C101 C 0.0270(4) 0.8103(3) 1.1085(2) 0.0562(13) Uani 1 1 d . . . . .
H10A H 0.069066 0.770935 1.090826 0.084 Uiso 1 1 calc R U . . .
H10B H -0.017565 0.789002 1.138415 0.084 Uiso 1 1 calc R U . . .
H10C H 0.065793 0.845561 1.129034 0.084 Uiso 1 1 calc R U . . .
C102 C 0.0371(3) 0.8772(3) 1.0072(2) 0.0502(12) Uani 1 1 d . . . . .
H10D H 0.080338 0.912011 1.024389 0.075 Uiso 1 1 calc R U . . .
H10E H -0.001069 0.902089 0.975022 0.075 Uiso 1 1 calc R U . . .
H10F H 0.074912 0.835467 0.989606 0.075 Uiso 1 1 calc R U . . .
C103 C -0.0926(4) 0.9137(2) 1.0835(2) 0.0482(11) Uani 1 1 d . . . . .
H10G H -0.136644 0.895008 1.115022 0.072 Uiso 1 1 calc R U . . .
H10H H -0.129587 0.937406 1.050220 0.072 Uiso 1 1 calc R U . . .
H10I H -0.052149 0.949658 1.101697 0.072 Uiso 1 1 calc R U . . .
C104 C -0.2399(3) 0.9061(2) 0.90702(18) 0.0345(9) Uani 1 1 d . . . . .
C105 C -0.3283(3) 0.9516(3) 0.9282(2) 0.0467(11) Uani 1 1 d . . . . .
H10J H -0.312131 0.982048 0.962838 0.070 Uiso 1 1 calc R U . . .
H10K H -0.378634 0.918661 0.941108 0.070 Uiso 1 1 calc R U . . .
H10L H -0.351383 0.983449 0.894296 0.070 Uiso 1 1 calc R U . . .
C106 C -0.1600(4) 0.9567(3) 0.8894(2) 0.0500(12) Uani 1 1 d . . . . .
H10M H -0.179764 0.988125 0.854480 0.075 Uiso 1 1 calc R U . . .
H10N H -0.101949 0.926911 0.878020 0.075 Uiso 1 1 calc R U . . .
H10O H -0.146655 0.987558 0.924400 0.075 Uiso 1 1 calc R U . . .
C107 C -0.2643(4) 0.8573(3) 0.8538(2) 0.0445(10) Uani 1 1 d . . . . .
H10P H -0.315565 0.825294 0.866751 0.067 Uiso 1 1 calc R U . . .
H10Q H -0.207283 0.826987 0.841412 0.067 Uiso 1 1 calc R U . . .
H10R H -0.285743 0.888340 0.818967 0.067 Uiso 1 1 calc R U . . .
C108 C 0.1823(3) 0.8277(3) 0.7871(2) 0.0462(11) Uani 1 1 d . . . . .
H10S H 0.197588 0.807297 0.745951 0.055 Uiso 1 1 calc R U . . .
H10T H 0.234592 0.812365 0.815290 0.055 Uiso 1 1 calc R U . . .
C109 C 0.1679(4) 0.9114(3) 0.7839(3) 0.0591(14) Uani 1 1 d . . . . .
H10U H 0.211330 0.932871 0.752696 0.071 Uiso 1 1 calc R U . . .
H10V H 0.178539 0.933644 0.824226 0.071 Uiso 1 1 calc R U . . .
C110 C 0.0631(4) 0.9221(3) 0.7654(3) 0.0758(19) Uani 1 1 d . . . . .
H11A H 0.029375 0.960940 0.790285 0.091 Uiso 1 1 calc R U . . .
H11B H 0.058553 0.936258 0.721424 0.091 Uiso 1 1 calc R U . . .
C111 C 0.0198(4) 0.8476(3) 0.7776(3) 0.0564(13) Uani 1 1 d . . . . .
H11C H -0.039968 0.853684 0.802688 0.068 Uiso 1 1 calc R U . . .
H11D H 0.005000 0.824056 0.738486 0.068 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -2 0.0457
0 1 2 0.0343
0 -2 -1 0.0643
0 1 -2 0.0798
-1 0 -1 0.0307
-1 -2 2 0.0596
-2 1 2 0.0291
1 -1 -1 0.0399
6 -3 -9 0.0367
9 3 3 0.0248
1 1 1 0.0229
9 -3 -2 0.0247
2 0 -1 0.0258
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
O1 Tb1 O7 124.37(11) . . ?
O1 Tb1 O10 84.00(11) . . ?
O1 Tb1 C1 71.99(9) . . ?
O1 Tb1 C2 70.02(9) . . ?
O1 Tb1 C3 91.85(10) . . ?
O1 Tb1 C4 117.18(10) . . ?
O1 Tb1 C5 119.85(9) . . ?
O1 Tb1 C6 96.68(10) . . ?
O4 Tb1 O1 114.01(11) . . ?
O4 Tb1 O7 118.18(11) . . ?
O4 Tb1 O10 86.57(12) . . ?
O4 Tb1 C1 121.93(10) . . ?
O4 Tb1 C2 97.23(10) . . ?
O4 Tb1 C3 73.89(10) . . ?
O4 Tb1 C4 73.94(11) . . ?
O4 Tb1 C5 96.92(11) . . ?
O4 Tb1 C6 121.39(11) . . ?
O7 Tb1 O10 81.22(10) . . ?
O7 Tb1 C1 95.13(10) . . ?
O7 Tb1 C2 119.15(10) . . ?
O7 Tb1 C3 119.50(9) . . ?
O7 Tb1 C4 94.87(10) . . ?
O7 Tb1 C5 71.70(9) . . ?
O7 Tb1 C6 71.91(10) . . ?
O10 Tb1 C1 148.17(11) . . ?
O10 Tb1 C2 153.03(10) . . ?
O10 Tb1 C3 156.39(10) . . ?
O10 Tb1 C4 155.52(11) . . ?
O10 Tb1 C5 150.96(10) . . ?
O10 Tb1 C6 147.89(10) . . ?
C1 Tb1 C5 47.99(9) . . ?
C2 Tb1 C1 27.01(9) . . ?
C2 Tb1 C5 55.32(9) . . ?
C2 Tb1 C6 47.25(9) . . ?
C3 Tb1 C1 48.06(9) . . ?
C3 Tb1 C2 26.85(10) . . ?
C3 Tb1 C4 27.23(9) . . ?
C3 Tb1 C5 47.82(9) . . ?
C3 Tb1 C6 55.64(9) . . ?
C4 Tb1 C1 55.97(10) . . ?
C4 Tb1 C2 47.47(9) . . ?
C4 Tb1 C5 26.83(9) . . ?
C4 Tb1 C6 47.49(10) . . ?
C6 Tb1 C1 27.04(9) . . ?
C6 Tb1 C5 26.99(9) . . ?
O1 Si1 O2 115.83(16) . . ?
O1 Si1 O3 113.05(15) . . ?
O1 Si1 C12 110.08(16) . . ?
O2 Si1 C12 103.36(16) . . ?
O3 Si1 O2 105.50(14) . . ?
O3 Si1 C12 108.36(17) . . ?
O4 Si2 O5 115.66(18) . . ?
O4 Si2 O6 113.98(17) . . ?
O4 Si2 C26 110.75(17) . . ?
O5 Si2 C26 101.52(18) . . ?
O6 Si2 O5 105.93(16) . . ?
O6 Si2 C26 108.04(17) . . ?
O7 Si3 O8 114.02(15) . . ?
O7 Si3 O9 114.62(15) . . ?
O7 Si3 C40 110.32(15) . . ?
O8 Si3 O9 105.67(14) . . ?
O8 Si3 C40 107.60(15) . . ?
O9 Si3 C40 103.90(16) . . ?
Si1 O1 Tb1 148.65(15) . . ?
C13 O2 Si1 132.2(3) . . ?
C17 O3 Si1 131.4(3) . . ?
Si2 O4 Tb1 145.37(18) . . ?
C27 O5 Si2 136.1(4) . . ?
C31 O6 Si2 133.1(3) . . ?
Si3 O7 Tb1 148.37(16) . . ?
C41 O8 Si3 133.4(2) . . ?
C45 O9 Si3 131.2(3) . . ?
C49 O10 Tb1 129.0(12) . . ?
C52 O10 Tb1 120.8(11) . . ?
C52 O10 C49 108.6(15) . . ?
C53 O10 Tb1 123.4(4) . . ?
C56 O10 Tb1 126.4(5) . . ?
C56 O10 C53 109.9(7) . . ?
C2 C1 Tb1 76.11(19) . . ?
C2 C1 C6 117.8(3) . . ?
C2 C1 C7 121.3(3) . . ?
C6 C1 Tb1 76.15(19) . . ?
C6 C1 C7 120.8(3) . . ?
C7 C1 Tb1 119.1(2) . . ?
Tb1 C2 H2 118.7 . . ?
C1 C2 Tb1 76.88(19) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 Tb1 76.1(2) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 Tb1 77.0(2) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 C21 121.0(3) . . ?
C4 C3 Tb1 76.4(2) . . ?
C4 C3 C21 119.9(3) . . ?
C21 C3 Tb1 120.1(2) . . ?
Tb1 C4 H4 117.2 . . ?
C3 C4 Tb1 76.4(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 Tb1 77.5(2) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 Tb1 75.68(19) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 C35 120.3(3) . . ?
C6 C5 Tb1 76.05(18) . . ?
C6 C5 C35 120.4(3) . . ?
C35 C5 Tb1 121.1(2) . . ?
Tb1 C6 H6 117.6 . . ?
C1 C6 Tb1 76.82(18) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 Tb1 76.96(19) . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C1 117.8(3) . . ?
C8 C7 C12 119.9(3) . . ?
C12 C7 C1 122.3(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(4) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.3(4) . . ?
C12 C11 H11 118.8 . . ?
C7 C12 Si1 124.5(3) . . ?
C11 C12 Si1 118.4(3) . . ?
C11 C12 C7 116.9(3) . . ?
O2 C13 C14 110.4(3) . . ?
O2 C13 C15 109.4(3) . . ?
O2 C13 C16 106.3(3) . . ?
C14 C13 C15 110.8(4) . . ?
C14 C13 C16 110.3(4) . . ?
C16 C13 C15 109.5(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 C18 111.7(4) . . ?
O3 C17 C19 108.0(4) . . ?
O3 C17 C20 105.9(4) . . ?
C18 C17 C19 108.1(5) . . ?
C18 C17 C20 113.1(5) . . ?
C20 C17 C19 109.9(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C3 116.3(3) . . ?
C26 C21 C3 122.9(3) . . ?
C26 C21 C22 120.8(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(4) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 Si2 125.3(3) . . ?
C21 C26 C25 117.3(4) . . ?
C25 C26 Si2 117.3(3) . . ?
O5 C27 C28 110.2(4) . . ?
O5 C27 C29 111.6(4) . . ?
O5 C27 C30 104.3(5) . . ?
C28 C27 C29 117.8(6) . . ?
C28 C27 C30 104.6(5) . . ?
C29 C27 C30 107.2(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 C32 110.8(4) . . ?
O6 C31 C33 106.7(4) . . ?
O6 C31 C34 106.3(4) . . ?
C32 C31 C33 112.1(5) . . ?
C34 C31 C32 111.5(5) . . ?
C34 C31 C33 109.2(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C5 117.1(3) . . ?
C36 C35 C40 120.4(3) . . ?
C40 C35 C5 122.4(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(4) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(4) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 118.6 . . ?
C38 C39 C40 122.8(4) . . ?
C40 C39 H39 118.6 . . ?
C35 C40 Si3 124.4(3) . . ?
C39 C40 Si3 118.7(3) . . ?
C39 C40 C35 116.6(3) . . ?
O8 C41 C42 106.6(4) . . ?
O8 C41 C43 106.4(3) . . ?
O8 C41 C44 112.1(3) . . ?
C43 C41 C42 109.2(4) . . ?
C44 C41 C42 112.1(4) . . ?
C44 C41 C43 110.2(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 C46 111.0(4) . . ?
O9 C45 C47 109.3(3) . . ?
O9 C45 C48 105.9(3) . . ?
C46 C45 C47 109.7(4) . . ?
C46 C45 C48 111.9(4) . . ?
C48 C45 C47 108.8(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O10 C49 H49A 110.5 . . ?
O10 C49 H49B 110.5 . . ?
O10 C49 C50 106.3(16) . . ?
H49A C49 H49B 108.7 . . ?
C50 C49 H49A 110.5 . . ?
C50 C49 H49B 110.5 . . ?
C49 C50 H50A 112.5 . . ?
C49 C50 H50B 112.5 . . ?
C49 C50 C51 96(3) . . ?
H50A C50 H50B 110.1 . . ?
C51 C50 H50A 112.5 . . ?
C51 C50 H50B 112.5 . . ?
C50 C51 H51A 111.6 . . ?
C50 C51 H51B 111.6 . . ?
H51A C51 H51B 109.4 . . ?
C52 C51 C50 101(2) . . ?
C52 C51 H51A 111.6 . . ?
C52 C51 H51B 111.6 . . ?
O10 C52 C51 101(2) . . ?
O10 C52 H52A 111.5 . . ?
O10 C52 H52B 111.5 . . ?
C51 C52 H52A 111.5 . . ?
C51 C52 H52B 111.5 . . ?
H52A C52 H52B 109.3 . . ?
O10 C53 H53A 111.4 . . ?
O10 C53 H53B 111.4 . . ?
O10 C53 C54 101.6(7) . . ?
H53A C53 H53B 109.3 . . ?
C54 C53 H53A 111.4 . . ?
C54 C53 H53B 111.4 . . ?
C53 C54 H54A 111.6 . . ?
C53 C54 H54B 111.6 . . ?
H54A C54 H54B 109.4 . . ?
C55 C54 C53 100.9(11) . . ?
C55 C54 H54A 111.6 . . ?
C55 C54 H54B 111.6 . . ?
C54 C55 H55A 111.6 . . ?
C54 C55 H55B 111.6 . . ?
H55A C55 H55B 109.4 . . ?
C56 C55 C54 101.0(13) . . ?
C56 C55 H55A 111.6 . . ?
C56 C55 H55B 111.6 . . ?
O10 C56 C55 106.7(9) . . ?
O10 C56 H56A 110.4 . . ?
O10 C56 H56B 110.4 . . ?
C55 C56 H56A 110.4 . . ?
C55 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
O11 Tb2 O20 83.02(10) . . ?
O11 Tb2 C57 71.69(9) . . ?
O11 Tb2 C58 94.96(10) . . ?
O11 Tb2 C62 72.95(9) . . ?
O14 Tb2 O11 123.25(11) . . ?
O14 Tb2 O20 82.49(10) . . ?
O14 Tb2 C57 96.84(10) . . ?
O14 Tb2 C58 72.38(9) . . ?
O14 Tb2 C62 119.52(10) . . ?
O17 Tb2 O11 115.09(11) . . ?
O17 Tb2 O14 118.23(11) . . ?
O17 Tb2 O20 86.16(10) . . ?
O17 Tb2 C57 119.92(10) . . ?
O17 Tb2 C58 122.22(9) . . ?
O17 Tb2 C62 94.36(10) . . ?
O20 Tb2 C57 149.32(10) . . ?
O20 Tb2 C58 148.52(10) . . ?
O20 Tb2 C62 153.71(10) . . ?
C57 Tb2 C58 27.06(9) . . ?
C57 Tb2 C62 27.03(10) . . ?
C58 Tb2 C62 47.29(9) . . ?
O11 Si4 O12 114.98(16) . . ?
O11 Si4 O13 113.77(15) . . ?
O11 Si4 C68 109.10(16) . . ?
O12 Si4 O13 105.37(15) . . ?
O12 Si4 C68 104.86(16) . . ?
O13 Si4 C68 108.22(16) . . ?
O14 Si5 O15 114.77(16) . . ?
O14 Si5 O16 113.08(15) . . ?
O14 Si5 C85 112.02(16) . . ?
O15 Si5 C85 103.59(16) . . ?
O16 Si5 O15 105.48(15) . . ?
O16 Si5 C85 107.13(16) . . ?
O17 Si6 O18 114.17(15) . . ?
O17 Si6 O19 114.39(14) . . ?
O17 Si6 C99 109.93(15) . . ?
O18 Si6 O19 105.45(14) . . ?
O18 Si6 C99 104.53(15) . . ?
O19 Si6 C99 107.72(16) . . ?
Si4 O11 Tb2 146.91(15) . . ?
C69 O12 Si4 132.5(3) . . ?
C76 O13 Si4 133.4(3) . . ?
Si5 O14 Tb2 150.32(15) . . ?
C86 O15 Si5 132.0(3) . . ?
C90 O16 Si5 132.5(3) . . ?
Si6 O17 Tb2 144.40(15) . . ?
C100 O18 Si6 131.0(3) . . ?
C104 O19 Si6 133.6(2) . . ?
C108 O20 Tb2 131.6(3) . . ?
C111 O20 Tb2 122.5(3) . . ?
C111 O20 C108 105.5(3) . . ?
C58 C57 Tb2 77.05(19) . . ?
C58 C57 C63 121.1(3) . . ?
C62 C57 Tb2 77.08(19) . . ?
C62 C57 C58 118.6(3) . . ?
C62 C57 C63 120.1(3) . . ?
C63 C57 Tb2 120.7(2) . . ?
Tb2 C58 H58 116.6 . . ?
C57 C58 Tb2 75.89(19) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 Tb2 78.59(19) . . ?
C59 C58 C57 120.9(3) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 C60 119.4(3) . . ?
C58 C59 C80 118.9(3) . . ?
C60 C59 C80 121.4(3) . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.1(3) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 C94 121.7(3) . . ?
C62 C61 C60 118.1(3) . . ?
C62 C61 C94 120.2(3) . . ?
Tb2 C62 H62 117.2 . . ?
C57 C62 Tb2 75.89(19) . . ?
C57 C62 C61 121.8(3) . . ?
C57 C62 H62 119.1 . . ?
C61 C62 Tb2 78.45(19) . . ?
C61 C62 H62 119.1 . . ?
C64 C63 C57 117.1(3) . . ?
C64 C63 C68 120.6(3) . . ?
C68 C63 C57 122.2(3) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.8(4) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.5(4) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 120.2 . . ?
C65 C66 C67 119.6(4) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 118.9 . . ?
C66 C67 C68 122.3(4) . . ?
C68 C67 H67 118.9 . . ?
C63 C68 Si4 124.0(3) . . ?
C67 C68 Si4 118.5(3) . . ?
C67 C68 C63 117.2(4) . . ?
O12 C69 C70 106.1(16) . . ?
O12 C69 C71 123(2) . . ?
O12 C69 C72 101.3(16) . . ?
O12 C69 C73 106.7(5) . . ?
O12 C69 C74 110.1(4) . . ?
O12 C69 C75 107.6(4) . . ?
C71 C69 C70 111(2) . . ?
C71 C69 C72 112(2) . . ?
C72 C69 C70 102(3) . . ?
C73 C69 C74 107.1(6) . . ?
C75 C69 C73 112.3(6) . . ?
C75 C69 C74 112.9(6) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C69 C75 H75A 109.5 . . ?
C69 C75 H75B 109.5 . . ?
C69 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O13 C76 C77 110.4(4) . . ?
O13 C76 C78 109.7(4) . . ?
O13 C76 C79 106.5(4) . . ?
C77 C76 C78 109.4(5) . . ?
C79 C76 C77 111.8(5) . . ?
C79 C76 C78 109.0(5) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C59 116.9(3) . . ?
C85 C80 C59 122.7(3) . . ?
C85 C80 C81 120.2(4) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 C80 120.6(4) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 119.9(4) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.3 . . ?
C82 C83 C84 119.4(4) . . ?
C84 C83 H83 120.3 . . ?
C83 C84 H84 118.9 . . ?
C83 C84 C85 122.2(4) . . ?
C85 C84 H84 118.9 . . ?
C80 C85 Si5 123.9(3) . . ?
C84 C85 Si5 118.2(3) . . ?
C84 C85 C80 117.5(4) . . ?
O15 C86 C87 111.0(4) . . ?
O15 C86 C88 109.1(4) . . ?
O15 C86 C89 105.5(4) . . ?
C88 C86 C87 110.6(5) . . ?
C89 C86 C87 109.8(4) . . ?
C89 C86 C88 110.8(4) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O16 C90 C91 110.2(3) . . ?
O16 C90 C92 105.4(4) . . ?
O16 C90 C93 110.8(4) . . ?
C92 C90 C91 109.4(4) . . ?
C92 C90 C93 110.7(4) . . ?
C93 C90 C91 110.2(4) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 C61 116.7(3) . . ?
C95 C94 C99 120.2(3) . . ?
C99 C94 C61 123.1(3) . . ?
C94 C95 H95 119.3 . . ?
C96 C95 C94 121.3(4) . . ?
C96 C95 H95 119.3 . . ?
C95 C96 H96 120.3 . . ?
C95 C96 C97 119.4(4) . . ?
C97 C96 H96 120.3 . . ?
C96 C97 H97 120.2 . . ?
C98 C97 C96 119.5(4) . . ?
C98 C97 H97 120.2 . . ?
C97 C98 H98 118.8 . . ?
C97 C98 C99 122.4(4) . . ?
C99 C98 H98 118.8 . . ?
C94 C99 Si6 124.2(3) . . ?
C98 C99 Si6 118.2(3) . . ?
C98 C99 C94 117.2(3) . . ?
O18 C100 C101 105.5(4) . . ?
O18 C100 C102 110.4(3) . . ?
O18 C100 C103 108.7(3) . . ?
C101 C100 C102 111.2(4) . . ?
C101 C100 C103 110.8(4) . . ?
C102 C100 C103 110.1(4) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C103 H10G 109.5 . . ?
C100 C103 H10H 109.5 . . ?
C100 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
O19 C104 C105 106.4(3) . . ?
O19 C104 C106 108.0(3) . . ?
O19 C104 C107 110.7(3) . . ?
C105 C104 C106 109.9(4) . . ?
C105 C104 C107 110.2(4) . . ?
C106 C104 C107 111.6(4) . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C104 C106 H10M 109.5 . . ?
C104 C106 H10N 109.5 . . ?
C104 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C104 C107 H10P 109.5 . . ?
C104 C107 H10Q 109.5 . . ?
C104 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
O20 C108 H10S 111.0 . . ?
O20 C108 H10T 111.0 . . ?
O20 C108 C109 103.8(4) . . ?
H10S C108 H10T 109.0 . . ?
C109 C108 H10S 111.0 . . ?
C109 C108 H10T 111.0 . . ?
C108 C109 H10U 111.3 . . ?
C108 C109 H10V 111.3 . . ?
C108 C109 C110 102.3(4) . . ?
H10U C109 H10V 109.2 . . ?
C110 C109 H10U 111.3 . . ?
C110 C109 H10V 111.3 . . ?
C109 C110 H11A 110.7 . . ?
C109 C110 H11B 110.7 . . ?
H11A C110 H11B 108.8 . . ?
C111 C110 C109 105.3(4) . . ?
C111 C110 H11A 110.7 . . ?
C111 C110 H11B 110.7 . . ?
O20 C111 C110 105.8(4) . . ?
O20 C111 H11C 110.6 . . ?
O20 C111 H11D 110.6 . . ?
C110 C111 H11C 110.6 . . ?
C110 C111 H11D 110.6 . . ?
H11C C111 H11D 108.7 . . ?
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
Tb1 O1 2.150(3) . ?
Tb1 O4 2.150(3) . ?
Tb1 O7 2.152(2) . ?
Tb1 O10 2.385(3) . ?
Tb1 C1 3.017(3) . ?
Tb1 C2 3.007(3) . ?
Tb1 C3 2.996(3) . ?
Tb1 C4 2.997(3) . ?
Tb1 C5 3.020(3) . ?
Tb1 C6 3.008(3) . ?
Si1 O1 1.593(3) . ?
Si1 O2 1.635(3) . ?
Si1 O3 1.633(3) . ?
Si1 C12 1.880(4) . ?
Si2 O4 1.589(3) . ?
Si2 O5 1.644(3) . ?
Si2 O6 1.632(3) . ?
Si2 C26 1.878(4) . ?
Si3 O7 1.592(3) . ?
Si3 O8 1.636(3) . ?
Si3 O9 1.647(3) . ?
Si3 C40 1.878(4) . ?
O2 C13 1.442(5) . ?
O3 C17 1.435(5) . ?
O5 C27 1.424(5) . ?
O6 C31 1.443(5) . ?
O8 C41 1.437(5) . ?
O9 C45 1.433(5) . ?
O10 C49 1.450(14) . ?
O10 C52 1.446(14) . ?
O10 C53 1.453(9) . ?
O10 C56 1.435(8) . ?
C1 C2 1.407(5) . ?
C1 C6 1.408(5) . ?
C1 C7 1.489(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(5) . ?
C3 C4 1.411(5) . ?
C3 C21 1.499(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(5) . ?
C5 C6 1.407(5) . ?
C5 C35 1.501(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(5) . ?
C7 C12 1.415(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(6) . ?
C13 C14 1.509(6) . ?
C13 C15 1.524(6) . ?
C13 C16 1.520(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.505(7) . ?
C17 C19 1.556(8) . ?
C17 C20 1.505(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.406(5) . ?
C21 C26 1.400(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(5) . ?
C27 C28 1.457(8) . ?
C27 C29 1.460(7) . ?
C27 C30 1.588(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.512(7) . ?
C31 C33 1.522(7) . ?
C31 C34 1.503(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.400(5) . ?
C35 C40 1.413(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(5) . ?
C41 C42 1.523(7) . ?
C41 C43 1.520(6) . ?
C41 C44 1.502(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.508(6) . ?
C45 C47 1.549(6) . ?
C45 C48 1.510(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.528(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.535(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.520(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.544(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.523(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.516(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Tb2 O11 2.145(3) . ?
Tb2 O14 2.143(3) . ?
Tb2 O17 2.143(3) . ?
Tb2 O20 2.395(3) . ?
Tb2 C57 2.995(3) . ?
Tb2 C58 3.010(3) . ?
Tb2 C62 3.011(3) . ?
Si4 O11 1.588(3) . ?
Si4 O12 1.625(3) . ?
Si4 O13 1.633(3) . ?
Si4 C68 1.882(4) . ?
Si5 O14 1.601(3) . ?
Si5 O15 1.635(3) . ?
Si5 O16 1.634(3) . ?
Si5 C85 1.886(4) . ?
Si6 O17 1.593(3) . ?
Si6 O18 1.630(3) . ?
Si6 O19 1.635(3) . ?
Si6 C99 1.879(4) . ?
O12 C69 1.436(5) . ?
O13 C76 1.437(5) . ?
O15 C86 1.430(5) . ?
O16 C90 1.442(5) . ?
O18 C100 1.449(5) . ?
O19 C104 1.436(5) . ?
O20 C108 1.443(5) . ?
O20 C111 1.437(6) . ?
C57 C58 1.405(5) . ?
C57 C62 1.404(5) . ?
C57 C63 1.499(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.399(5) . ?
C59 C60 1.400(5) . ?
C59 C80 1.492(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.410(5) . ?
C61 C62 1.405(5) . ?
C61 C94 1.482(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.403(5) . ?
C63 C68 1.407(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.394(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.400(6) . ?
C69 C70 1.531(16) . ?
C69 C71 1.496(16) . ?
C69 C72 1.522(16) . ?
C69 C73 1.517(8) . ?
C69 C74 1.528(8) . ?
C69 C75 1.481(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.510(7) . ?
C76 C78 1.519(7) . ?
C76 C79 1.500(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.406(5) . ?
C80 C85 1.397(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.382(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.377(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.393(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.396(6) . ?
C86 C87 1.533(7) . ?
C86 C88 1.520(6) . ?
C86 C89 1.520(7) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.532(7) . ?
C90 C92 1.515(6) . ?
C90 C93 1.526(7) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.401(5) . ?
C94 C99 1.408(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.381(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.396(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.386(6) . ?
C98 H98 0.9500 . ?
C98 C99 1.406(5) . ?
C100 C101 1.516(7) . ?
C100 C102 1.521(6) . ?
C100 C103 1.532(6) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 C105 1.518(6) . ?
C104 C106 1.522(6) . ?
C104 C107 1.526(6) . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9900 . ?
C108 H10T 0.9900 . ?
C108 C109 1.524(7) . ?
C109 H10U 0.9900 . ?
C109 H10V 0.9900 . ?
C109 C110 1.529(8) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.528(7) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
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
Tb1 O10 C49 C50 -154.7(18) . . . . ?
Tb1 O10 C52 C51 -172(3) . . . . ?
Tb1 O10 C53 C54 160.4(7) . . . . ?
Tb1 O10 C56 C55 172.8(13) . . . . ?
Tb1 C1 C2 C3 64.2(3) . . . . ?
Tb1 C1 C6 C5 -65.5(3) . . . . ?
Tb1 C1 C7 C8 -134.5(3) . . . . ?
Tb1 C1 C7 C12 47.0(4) . . . . ?
Tb1 C2 C3 C4 66.2(3) . . . . ?
Tb1 C2 C3 C21 -117.5(3) . . . . ?
Tb1 C3 C4 C5 66.3(3) . . . . ?
Tb1 C3 C21 C22 -140.0(3) . . . . ?
Tb1 C3 C21 C26 42.1(4) . . . . ?
Tb1 C4 C5 C6 64.7(3) . . . . ?
Tb1 C4 C5 C35 -118.0(3) . . . . ?
Tb1 C5 C6 C1 65.5(3) . . . . ?
Tb1 C5 C35 C36 -137.5(3) . . . . ?
Tb1 C5 C35 C40 43.1(4) . . . . ?
Si1 O2 C13 C14 46.6(5) . . . . ?
Si1 O2 C13 C15 -75.6(5) . . . . ?
Si1 O2 C13 C16 166.2(3) . . . . ?
Si1 O3 C17 C18 -48.1(6) . . . . ?
Si1 O3 C17 C19 70.7(5) . . . . ?
Si1 O3 C17 C20 -171.6(4) . . . . ?
Si2 O5 C27 C28 70.7(6) . . . . ?
Si2 O5 C27 C29 -62.2(7) . . . . ?
Si2 O5 C27 C30 -177.6(4) . . . . ?
Si2 O6 C31 C32 -30.9(6) . . . . ?
Si2 O6 C31 C33 91.3(5) . . . . ?
Si2 O6 C31 C34 -152.3(4) . . . . ?
Si3 O8 C41 C42 104.9(4) . . . . ?
Si3 O8 C41 C43 -138.6(3) . . . . ?
Si3 O8 C41 C44 -18.1(6) . . . . ?
Si3 O9 C45 C46 -65.2(4) . . . . ?
Si3 O9 C45 C47 55.9(5) . . . . ?
Si3 O9 C45 C48 173.0(3) . . . . ?
O1 Si1 O2 C13 -63.4(4) . . . . ?
O1 Si1 O3 C17 -27.7(4) . . . . ?
O1 Si1 C12 C7 -33.3(4) . . . . ?
O1 Si1 C12 C11 141.1(3) . . . . ?
O2 Si1 O1 Tb1 -78.6(4) . . . . ?
O2 Si1 O3 C17 -155.3(4) . . . . ?
O2 Si1 C12 C7 91.0(3) . . . . ?
O2 Si1 C12 C11 -94.6(3) . . . . ?
O3 Si1 O1 Tb1 159.5(3) . . . . ?
O3 Si1 O2 C13 62.5(4) . . . . ?
O3 Si1 C12 C7 -157.4(3) . . . . ?
O3 Si1 C12 C11 17.0(4) . . . . ?
O4 Si2 O5 C27 -62.6(5) . . . . ?
O4 Si2 O6 C31 -31.6(4) . . . . ?
O4 Si2 C26 C21 -34.3(4) . . . . ?
O4 Si2 C26 C25 143.2(3) . . . . ?
O5 Si2 O4 Tb1 -69.9(4) . . . . ?
O5 Si2 O6 C31 -159.9(4) . . . . ?
O5 Si2 C26 C21 89.1(3) . . . . ?
O5 Si2 C26 C25 -93.5(3) . . . . ?
O6 Si2 O4 Tb1 166.9(3) . . . . ?
O6 Si2 O5 C27 64.7(5) . . . . ?
O6 Si2 C26 C21 -159.8(3) . . . . ?
O6 Si2 C26 C25 17.7(4) . . . . ?
O7 Si3 O8 C41 -36.6(4) . . . . ?
O7 Si3 O9 C45 -56.6(4) . . . . ?
O7 Si3 C40 C35 -32.5(4) . . . . ?
O7 Si3 C40 C39 141.2(3) . . . . ?
O8 Si3 O7 Tb1 166.8(3) . . . . ?
O8 Si3 O9 C45 69.8(3) . . . . ?
O8 Si3 C40 C35 -157.5(3) . . . . ?
O8 Si3 C40 C39 16.3(4) . . . . ?
O9 Si3 O7 Tb1 -71.2(4) . . . . ?
O9 Si3 O8 C41 -163.3(3) . . . . ?
O9 Si3 C40 C35 90.8(3) . . . . ?
O9 Si3 C40 C39 -95.4(3) . . . . ?
O10 C49 C50 C51 -37(4) . . . . ?
O10 C53 C54 C55 41.8(18) . . . . ?
C1 C2 C3 Tb1 -64.6(3) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C1 C2 C3 C21 177.9(3) . . . . ?
C1 C7 C8 C9 -176.6(4) . . . . ?
C1 C7 C12 Si1 -9.1(5) . . . . ?
C1 C7 C12 C11 176.4(4) . . . . ?
C2 C1 C6 Tb1 65.8(3) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C2 C1 C7 C8 134.5(4) . . . . ?
C2 C1 C7 C12 -44.0(5) . . . . ?
C2 C3 C4 Tb1 -66.5(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C2 C3 C21 C22 -47.4(5) . . . . ?
C2 C3 C21 C26 134.6(4) . . . . ?
C3 C4 C5 Tb1 -65.7(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C3 C4 C5 C35 176.4(3) . . . . ?
C3 C21 C22 C23 -175.2(3) . . . . ?
C3 C21 C26 Si2 -7.9(5) . . . . ?
C3 C21 C26 C25 174.6(3) . . . . ?
C4 C3 C21 C22 128.9(4) . . . . ?
C4 C3 C21 C26 -49.1(5) . . . . ?
C4 C5 C6 Tb1 -64.5(3) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 C35 C36 -46.5(5) . . . . ?
C4 C5 C35 C40 134.2(4) . . . . ?
C5 C35 C36 C37 -177.7(3) . . . . ?
C5 C35 C40 Si3 -8.8(5) . . . . ?
C5 C35 C40 C39 177.3(3) . . . . ?
C6 C1 C2 Tb1 -65.8(3) . . . . ?
C6 C1 C2 C3 -1.6(5) . . . . ?
C6 C1 C7 C8 -43.7(5) . . . . ?
C6 C1 C7 C12 137.8(4) . . . . ?
C6 C5 C35 C36 130.8(4) . . . . ?
C6 C5 C35 C40 -48.5(5) . . . . ?
C7 C1 C2 Tb1 115.9(3) . . . . ?
C7 C1 C2 C3 -179.9(3) . . . . ?
C7 C1 C6 Tb1 -115.9(3) . . . . ?
C7 C1 C6 C5 178.6(3) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C8 C7 C12 Si1 172.4(3) . . . . ?
C8 C7 C12 C11 -2.1(6) . . . . ?
C8 C9 C10 C11 -1.3(7) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C10 C11 C12 Si1 -174.3(4) . . . . ?
C10 C11 C12 C7 0.6(7) . . . . ?
C12 Si1 O1 Tb1 38.1(4) . . . . ?
C12 Si1 O2 C13 176.2(3) . . . . ?
C12 Si1 O3 C17 94.6(4) . . . . ?
C12 C7 C8 C9 1.9(6) . . . . ?
C21 C3 C4 Tb1 117.1(3) . . . . ?
C21 C3 C4 C5 -176.6(3) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C21 C26 Si2 174.2(3) . . . . ?
C22 C21 C26 C25 -3.3(5) . . . . ?
C22 C23 C24 C25 -2.2(7) . . . . ?
C23 C24 C25 C26 1.7(7) . . . . ?
C24 C25 C26 Si2 -176.7(3) . . . . ?
C24 C25 C26 C21 1.0(6) . . . . ?
C26 Si2 O4 Tb1 44.8(4) . . . . ?
C26 Si2 O5 C27 177.5(4) . . . . ?
C26 Si2 O6 C31 92.0(4) . . . . ?
C26 C21 C22 C23 2.8(6) . . . . ?
C35 C5 C6 Tb1 118.2(3) . . . . ?
C35 C5 C6 C1 -176.4(3) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C36 C35 C40 Si3 171.9(3) . . . . ?
C36 C35 C40 C39 -2.0(5) . . . . ?
C36 C37 C38 C39 -1.5(7) . . . . ?
C37 C38 C39 C40 1.1(7) . . . . ?
C38 C39 C40 Si3 -173.6(3) . . . . ?
C38 C39 C40 C35 0.7(6) . . . . ?
C40 Si3 O7 Tb1 45.6(4) . . . . ?
C40 Si3 O8 C41 86.1(4) . . . . ?
C40 Si3 O9 C45 -177.0(3) . . . . ?
C40 C35 C36 C37 1.6(6) . . . . ?
C49 O10 C52 C51 22(3) . . . . ?
C49 C50 C51 C52 49(5) . . . . ?
C50 C51 C52 O10 -45(4) . . . . ?
C52 O10 C49 C50 10(3) . . . . ?
C53 O10 C56 C55 -0.8(16) . . . . ?
C53 C54 C55 C56 -42(2) . . . . ?
C54 C55 C56 O10 27(2) . . . . ?
C56 O10 C53 C54 -25.7(11) . . . . ?
Tb2 O20 C108 C109 -145.2(3) . . . . ?
Tb2 O20 C111 C110 154.8(4) . . . . ?
Tb2 C57 C58 C59 67.1(3) . . . . ?
Tb2 C57 C62 C61 -66.5(3) . . . . ?
Tb2 C57 C63 C64 137.5(3) . . . . ?
Tb2 C57 C63 C68 -46.7(4) . . . . ?
Tb2 C58 C59 C60 64.7(3) . . . . ?
Tb2 C58 C59 C80 -120.7(3) . . . . ?
Si4 O12 C69 C70 143(2) . . . . ?
Si4 O12 C69 C71 14(2) . . . . ?
Si4 O12 C69 C72 -111(2) . . . . ?
Si4 O12 C69 C73 86.2(6) . . . . ?
Si4 O12 C69 C74 -29.6(7) . . . . ?
Si4 O12 C69 C75 -153.0(6) . . . . ?
Si4 O13 C76 C77 -66.9(6) . . . . ?
Si4 O13 C76 C78 53.8(6) . . . . ?
Si4 O13 C76 C79 171.6(4) . . . . ?
Si5 O15 C86 C87 43.3(5) . . . . ?
Si5 O15 C86 C88 -78.8(5) . . . . ?
Si5 O15 C86 C89 162.2(3) . . . . ?
Si5 O16 C90 C91 58.7(5) . . . . ?
Si5 O16 C90 C92 176.6(3) . . . . ?
Si5 O16 C90 C93 -63.6(5) . . . . ?
Si6 O18 C100 C101 -154.6(3) . . . . ?
Si6 O18 C100 C102 -34.4(5) . . . . ?
Si6 O18 C100 C103 86.5(4) . . . . ?
Si6 O19 C104 C105 162.9(3) . . . . ?
Si6 O19 C104 C106 -79.2(4) . . . . ?
Si6 O19 C104 C107 43.2(5) . . . . ?
O11 Si4 O12 C69 74.3(4) . . . . ?
O11 Si4 O13 C76 33.2(4) . . . . ?
O11 Si4 C68 C63 30.7(4) . . . . ?
O11 Si4 C68 C67 -142.2(3) . . . . ?
O12 Si4 O11 Tb2 62.7(4) . . . . ?
O12 Si4 O13 C76 160.0(4) . . . . ?
O12 Si4 C68 C63 -93.0(3) . . . . ?
O12 Si4 C68 C67 94.1(3) . . . . ?
O13 Si4 O11 Tb2 -175.6(3) . . . . ?
O13 Si4 O12 C69 -51.8(4) . . . . ?
O13 Si4 C68 C63 155.0(3) . . . . ?
O13 Si4 C68 C67 -18.0(4) . . . . ?
O14 Si5 O15 C86 52.9(4) . . . . ?
O14 Si5 O16 C90 43.6(4) . . . . ?
O14 Si5 C85 C80 20.0(4) . . . . ?
O14 Si5 C85 C84 -152.4(3) . . . . ?
O15 Si5 O14 Tb2 71.2(4) . . . . ?
O15 Si5 O16 C90 169.8(3) . . . . ?
O15 Si5 C85 C80 -104.2(3) . . . . ?
O15 Si5 C85 C84 83.3(4) . . . . ?
O16 Si5 O14 Tb2 -167.7(3) . . . . ?
O16 Si5 O15 C86 -72.3(4) . . . . ?
O16 Si5 C85 C80 144.5(3) . . . . ?
O16 Si5 C85 C84 -27.9(4) . . . . ?
O17 Si6 O18 C100 64.2(4) . . . . ?
O17 Si6 O19 C104 22.6(4) . . . . ?
O17 Si6 C99 C94 37.5(4) . . . . ?
O17 Si6 C99 C98 -136.0(3) . . . . ?
O18 Si6 O17 Tb2 60.0(3) . . . . ?
O18 Si6 O19 C104 148.9(3) . . . . ?
O18 Si6 C99 C94 -85.4(3) . . . . ?
O18 Si6 C99 C98 101.1(3) . . . . ?
O19 Si6 O17 Tb2 -178.4(2) . . . . ?
O19 Si6 O18 C100 -62.2(4) . . . . ?
O19 Si6 C99 C94 162.7(3) . . . . ?
O19 Si6 C99 C98 -10.7(3) . . . . ?
O20 C108 C109 C110 -35.4(5) . . . . ?
C57 C58 C59 C60 -1.0(5) . . . . ?
C57 C58 C59 C80 173.6(3) . . . . ?
C57 C63 C64 C65 172.8(4) . . . . ?
C57 C63 C68 Si4 14.7(5) . . . . ?
C57 C63 C68 C67 -172.3(3) . . . . ?
C58 C57 C62 Tb2 67.3(3) . . . . ?
C58 C57 C62 C61 0.8(5) . . . . ?
C58 C57 C63 C64 44.4(5) . . . . ?
C58 C57 C63 C68 -139.8(3) . . . . ?
C58 C59 C60 C61 1.6(5) . . . . ?
C58 C59 C80 C81 -126.1(4) . . . . ?
C58 C59 C80 C85 48.5(5) . . . . ?
C59 C60 C61 C62 -1.0(5) . . . . ?
C59 C60 C61 C94 176.8(3) . . . . ?
C59 C80 C81 C82 170.1(4) . . . . ?
C59 C80 C85 Si5 18.0(5) . . . . ?
C59 C80 C85 C84 -169.5(4) . . . . ?
C60 C59 C80 C81 48.4(5) . . . . ?
C60 C59 C80 C85 -136.9(4) . . . . ?
C60 C61 C62 Tb2 -65.4(3) . . . . ?
C60 C61 C62 C57 -0.2(5) . . . . ?
C60 C61 C94 C95 -126.3(4) . . . . ?
C60 C61 C94 C99 51.8(5) . . . . ?
C61 C94 C95 C96 177.2(4) . . . . ?
C61 C94 C99 Si6 7.8(5) . . . . ?
C61 C94 C99 C98 -178.7(3) . . . . ?
C62 C57 C58 Tb2 -67.3(3) . . . . ?
C62 C57 C58 C59 -0.1(5) . . . . ?
C62 C57 C63 C64 -130.0(4) . . . . ?
C62 C57 C63 C68 45.8(5) . . . . ?
C62 C61 C94 C95 51.5(4) . . . . ?
C62 C61 C94 C99 -130.4(4) . . . . ?
C63 C57 C58 Tb2 118.3(3) . . . . ?
C63 C57 C58 C59 -174.6(3) . . . . ?
C63 C57 C62 Tb2 -118.2(3) . . . . ?
C63 C57 C62 C61 175.3(3) . . . . ?
C63 C64 C65 C66 0.3(7) . . . . ?
C64 C63 C68 Si4 -169.7(3) . . . . ?
C64 C63 C68 C67 3.4(5) . . . . ?
C64 C65 C66 C67 2.0(7) . . . . ?
C65 C66 C67 C68 -1.6(7) . . . . ?
C66 C67 C68 Si4 172.4(3) . . . . ?
C66 C67 C68 C63 -1.1(6) . . . . ?
C68 Si4 O11 Tb2 -54.7(4) . . . . ?
C68 Si4 O12 C69 -165.9(4) . . . . ?
C68 Si4 O13 C76 -88.2(4) . . . . ?
C68 C63 C64 C65 -3.1(6) . . . . ?
C80 C59 C60 C61 -172.9(3) . . . . ?
C80 C81 C82 C83 0.8(7) . . . . ?
C81 C80 C85 Si5 -167.5(3) . . . . ?
C81 C80 C85 C84 5.0(6) . . . . ?
C81 C82 C83 C84 2.6(8) . . . . ?
C82 C83 C84 C85 -2.2(8) . . . . ?
C83 C84 C85 Si5 171.3(4) . . . . ?
C83 C84 C85 C80 -1.6(7) . . . . ?
C85 Si5 O14 Tb2 -46.6(4) . . . . ?
C85 Si5 O15 C86 175.3(4) . . . . ?
C85 Si5 O16 C90 -80.3(4) . . . . ?
C85 C80 C81 C82 -4.7(6) . . . . ?
C94 C61 C62 Tb2 116.7(3) . . . . ?
C94 C61 C62 C57 -178.1(3) . . . . ?
C94 C95 C96 C97 1.8(6) . . . . ?
C95 C94 C99 Si6 -174.2(3) . . . . ?
C95 C94 C99 C98 -0.7(5) . . . . ?
C95 C96 C97 C98 -1.1(6) . . . . ?
C96 C97 C98 C99 -0.6(6) . . . . ?
C97 C98 C99 Si6 175.4(3) . . . . ?
C97 C98 C99 C94 1.4(6) . . . . ?
C99 Si6 O17 Tb2 -57.1(3) . . . . ?
C99 Si6 O18 C100 -175.6(3) . . . . ?
C99 Si6 O19 C104 -99.9(4) . . . . ?
C99 C94 C95 C96 -0.9(6) . . . . ?
C108 O20 C111 C110 -32.3(6) . . . . ?
C108 C109 C110 C111 15.8(6) . . . . ?
C109 C110 C111 O20 9.1(7) . . . . ?
C111 O20 C108 C109 42.9(5) . . . . ?
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
0.0000 -1.0000 -2.0000 -0.1557 0.0180 0.0482
-0.0000 1.0000 2.0000 0.1557 -0.0180 -0.0482
-0.0000 -2.0000 -1.0000 -0.1696 0.0307 -0.0616
0.0000 1.0000 -2.0000 -0.0334 -0.0109 0.1624
-1.0000 0.0000 -1.0000 -0.0574 -0.1079 0.0442
-1.0000 -2.0000 2.0000 -0.0379 -0.0844 -0.2279
-2.0000 1.0000 2.0000 0.1355 -0.2374 -0.0651
1.0000 -1.0000 -1.0000 -0.0983 0.1259 0.0040
6.4950 -2.9123 -8.8423 -0.5305 0.7702 0.3540
8.6646 3.1348 3.1585 0.4285 0.8995 0.0857
1.0000 1.0000 1.0000 0.1185 0.0935 0.0129
8.5344 -3.0389 -1.7580 -0.1828 0.9831 -0.0090
2.0000 -0.0000 -1.0000 -0.0271 0.2212 0.0695
