#------------------------------------------------------------------------------
#$Date: 2017-11-14 10:18:47 +0200 (Tue, 14 Nov 2017) $
#$Revision: 203151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548026.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_1548026
loop_
_publ_author_name
'Elizabeth P. Wildman'
'Gabor Balazs'
'Ashley J. Wooles'
'Manfred Scheer'
'Stephen T. Liddle'
_publ_section_title
;
 Thorium-phosphorus triamidoamine complexes containing Th-P single- and
 multiple-bond interactions
;
_journal_name_full               'Nature Communications'
_journal_page_first              12884
_journal_paper_doi               10.1038/ncomms12884
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C37 H85 N4 O2 Si3 Th, C24 H20 B, C6 H6'
_chemical_formula_sum            'C67 H111 B N4 O2 Si3 Th'
_chemical_formula_weight         1331.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.696(4)
_cell_angle_beta                 88.052(4)
_cell_angle_gamma                86.937(4)
_cell_formula_units_Z            4
_cell_length_a                   14.3496(6)
_cell_length_b                   17.9265(8)
_cell_length_c                   26.5741(12)
_cell_measurement_reflns_used    15399
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.8830
_cell_measurement_theta_min      3.4760
_cell_volume                     6822.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -26.00  31.00   1.00   18.00    --  -17.77  57.00  60.00   57
  2  ω    -54.00  10.00   1.00   18.00    --   18.86 -19.00-120.00   64
  3  ω    -40.00   5.00   1.00   18.00    --   18.86 -57.00-150.00   45
  4  ω     -7.00  59.00   1.00   18.00    --   18.86 -99.00 150.00   66
  5  ω    -87.00  -4.00   1.00   18.00    --  -17.77 -57.00-120.00   83
  6  ω    -85.00   8.00   1.00   18.00    --  -17.77 -77.00   0.00   93
  7  ω    -72.00  12.00   1.00   18.00    --  -17.77 -77.00 120.00   84
  8  ω    -49.00  40.00   1.00   18.00    --   18.86 -57.00 120.00   89
  9  ω    -20.00  61.00   1.00   18.00    --   18.86 -99.00   0.00   81
 10  ω      9.00  61.00   1.00   18.00    --   18.86 -99.00 -90.00   52
 11  ω     15.00  91.00   1.00   18.00    --   18.86  37.00-150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0136380000
_diffrn_orient_matrix_UB_12      0.0333045000
_diffrn_orient_matrix_UB_13      0.0112881000
_diffrn_orient_matrix_UB_21      -0.0030606000
_diffrn_orient_matrix_UB_22      0.0186931000
_diffrn_orient_matrix_UB_23      -0.0235248000
_diffrn_orient_matrix_UB_31      -0.0475159000
_diffrn_orient_matrix_UB_32      0.0105559000
_diffrn_orient_matrix_UB_33      0.0056948000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24033
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.235
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.108
_refine_diff_density_max         12.923
_refine_diff_density_min         -11.451
_refine_diff_density_rms         0.441
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         24033
_refine_ls_number_restraints     3906
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.2352
_refine_ls_R_factor_gt           0.2147
_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)+(0.0001P)²+1052.7897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4880
_refine_ls_wR_factor_ref         0.4980
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19730
_reflns_number_total             24033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms12884-s2.cif
_cod_data_source_block           1.DME
_cod_database_code               1548026
_chemical_oxdiff_formula         'Th C67 H111 N4 Si3 B O2'
_chemical_oxdiff_usercomment     EW/STL
_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.
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.683 0.239 0.078
2. 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
3. Restrained distances
 N2-C21
 1.5 with sigma of 0.01
 C133-C132 = C134-C133 = C134-C129 = C130-C129 = C131-C130 = C132-C131
 1.39 with sigma of 0.02
 C127-C126 = C126-C125 = C125-C124 = C128-C123 = C124-C123 = C128-C127
 1.39 with sigma of 0.02
 C36-C35 = C97-C96
 1.55 with sigma of 0.02
 O1-C36 = O1-C37 = O2-C35 = O2-C34 = O4-C95 = O4-C96 = O3-C97 = O3-C98
 1.45 with sigma of 0.02
 C57-C56 \\sim C61-C56 \\sim C61-C60 \\sim C60-C59 \\sim C58-C57 \\sim C59-C58
\\sim C39-C38 \\sim C40-C39
 \\sim C41-C40 \\sim C42-C41 \\sim C43-C42 \\sim C43-C38 \\sim C55-C54 \\sim
C54-C53 \\sim C53-C52 \\sim C52-
 C51 \\sim C55-C50 \\sim C51-C50 \\sim C46-C45 \\sim C49-C48 \\sim C45-C44
\\sim C49-C44 \\sim C48-C47 ~
 C47-C46 \\sim C101-C100 \\sim C102-C101 \\sim C103-C102 \\sim C104-C103 \\sim
C99-C104 \\sim C99-C100
 \\sim C116-C115 \\sim C116-C111 \\sim C112-C111 \\sim C113-C112 \\sim
C114-C113 \\sim C115-C114 \\sim C110-
 C105 \\sim C107-C106 \\sim C106-C105 \\sim C110-C109 \\sim C108-C107 \\sim
C109-C108 \\sim C118-C117 ~
 C122-C117 \\sim C122-C121 \\sim C121-C120 \\sim C120-C119 \\sim C119-C118
 with sigma of 0.02
 C20-C18 \\sim C19-C18 \\sim C13-C12 \\sim C14-C12 \\sim C17-C15 \\sim C16-C15
\\sim C3-C1 \\sim C2-C1 ~
 C5-C4 \\sim C6-C4 \\sim C9-C7 \\sim C8-C7 \\sim C25-C23 \\sim C24-C23 \\sim
C27-C26 \\sim C28-C26 \\sim C30-
 C29 \\sim C31-C29 \\sim C78-C76 \\sim C77-C76 \\sim C80-C79 \\sim C81-C79
\\sim C74-C73 \\sim C75-C73 ~
 C91-C90 \\sim C92-C90 \\sim C86-C84 \\sim C85-C84 \\sim C89-C87 \\sim C88-C87
\\sim C63-C62 \\sim C64-C62
 \\sim C66-C65 \\sim C67-C65 \\sim C70-C68 \\sim C69-C68
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C62(H62), C65(H65), C68(H68), C73(H73), C76(H76), C79(H79), C84(H84),
 C87(H87), C90(H90), C1(H1), C4(H4), C7(H7), C12(H12), C15(H15), C18(H18),
 C23(H23), C26(H26), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C72(H72A,H72B), C82(H82A,H82B), C83(H83A,H83B), C93(H93A,
 H93B), C94(H94A,H94B), C96(H96A,H96B), C97(H97A,H97B), C10(H10A,H10B),
 C11(H11A,H11B), C21(H21A,H21B), C22(H22A,H22B), C32(H32A,H32B), C33(H33A,H33B),
  C35(H35A,H35B), C36(H36A,H36B)
6.c Me refined with riding coordinates:
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C),
 C81(H81A,H81B,H81C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C88(H88A,H88B,
 H88C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C95(H95A,
 H95B,H95C), C98(H98A,H98B,H98C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,
 H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C34(H34A,H34B,H34C), C37(H37A,H37B,H37C)
6.d Aromatic/amide H refined with riding coordinates:
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
  C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C118(H118), C119(H119),
 C120(H120), C121(H121), C122(H122), C100(H100), C101(H101), C102(H102),
 C103(H103), C104(H104), C106(H106), C107(H107), C108(H108), C109(H109),
 C110(H110), C112(H112), C113(H113), C114(H114), C115(H115), C116(H116),
 C133(H133), C132(H132), C131(H131), C130(H130), C129(H129), C134(H134),
 C126(H126), C125(H125), C124(H124), C123(H123), C128(H128), C127(H127)
6.e Fitted hexagon refined as free rotating group:
 C126(C125,C124,C123,C128,C127)
;
_olex2_exptl_crystal_mounting_method 'in fomblin on micromount'
_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 1.582
_oxdiff_exptl_absorpt_empirical_full_min 0.708
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
Th2 Th 0.23534(10) 0.72097(8) 0.10612(5) 0.0317(4) Uani 1 1 d . U . . .
Si4 Si 0.0326(8) 0.6625(7) 0.1896(5) 0.0374(13) Uani 1 1 d . U . . .
Si5 Si 0.4168(8) 0.8599(7) 0.1121(5) 0.0389(13) Uani 1 1 d . U . . .
Si6 Si 0.2965(8) 0.5812(7) 0.0039(5) 0.0382(13) Uani 1 1 d . U . . .
O3 O 0.129(2) 0.8434(14) 0.1135(9) 0.040(3) Uani 1 1 d D U . . .
O4 O 0.1707(18) 0.7833(15) 0.0275(9) 0.040(3) Uani 1 1 d D U . . .
N5 N 0.141(2) 0.6537(19) 0.1615(13) 0.0375(13) Uani 1 1 d . U . . .
N6 N 0.344(2) 0.798(2) 0.1332(13) 0.0386(13) Uani 1 1 d . U . . .
N7 N 0.317(2) 0.6251(19) 0.0581(13) 0.0381(13) Uani 1 1 d . U . . .
N8 N 0.343(2) 0.6402(19) 0.1643(13) 0.0378(12) Uani 1 1 d . U . . .
C62 C -0.047(2) 0.728(2) 0.1491(13) 0.0376(14) Uani 1 1 d D U . . .
H62 H -0.0077 0.7650 0.1332 0.045 Uiso 1 1 calc R . . . .
C63 C -0.088(3) 0.684(2) 0.1069(14) 0.0379(18) Uani 1 1 d D U . . .
H63A H -0.0388 0.6565 0.0886 0.057 Uiso 1 1 calc R . . . .
H63B H -0.1311 0.6496 0.1212 0.057 Uiso 1 1 calc R . . . .
H63C H -0.1205 0.7176 0.0845 0.057 Uiso 1 1 calc R . . . .
C64 C -0.127(2) 0.771(2) 0.1777(15) 0.0377(18) Uani 1 1 d D U . . .
H64A H -0.1025 0.7992 0.2044 0.057 Uiso 1 1 calc R . . . .
H64B H -0.1594 0.8046 0.1551 0.057 Uiso 1 1 calc R . . . .
H64C H -0.1700 0.7366 0.1917 0.057 Uiso 1 1 calc R . . . .
C65 C -0.0227(19) 0.566(2) 0.1995(13) 0.0375(14) Uani 1 1 d D U . . .
H65 H 0.0119 0.5409 0.2265 0.045 Uiso 1 1 calc R . . . .
C66 C -0.012(3) 0.513(2) 0.1543(13) 0.0376(18) Uani 1 1 d D U . . .
H66A H 0.0525 0.5084 0.1435 0.056 Uiso 1 1 calc R . . . .
H66B H -0.0334 0.4654 0.1638 0.056 Uiso 1 1 calc R . . . .
H66C H -0.0484 0.5337 0.1273 0.056 Uiso 1 1 calc R . . . .
C67 C -0.124(2) 0.578(2) 0.2199(15) 0.0378(18) Uani 1 1 d D U . . .
H67A H -0.1258 0.6112 0.2481 0.057 Uiso 1 1 calc R . . . .
H67B H -0.1621 0.5991 0.1939 0.057 Uiso 1 1 calc R . . . .
H67C H -0.1470 0.5308 0.2303 0.057 Uiso 1 1 calc R . . . .
C68 C 0.033(3) 0.7063(18) 0.2542(14) 0.0375(14) Uani 1 1 d D U . . .
H68 H -0.0330 0.7166 0.2647 0.045 Uiso 1 1 calc R . . . .
C69 C 0.078(3) 0.7815(19) 0.2530(16) 0.0376(18) Uani 1 1 d D U . . .
H69A H 0.0516 0.8124 0.2270 0.056 Uiso 1 1 calc R . . . .
H69B H 0.0677 0.8059 0.2849 0.056 Uiso 1 1 calc R . . . .
H69C H 0.1442 0.7735 0.2463 0.056 Uiso 1 1 calc R . . . .
C70 C 0.077(3) 0.659(2) 0.2962(14) 0.0377(18) Uani 1 1 d D U . . .
H70A H 0.0501 0.6117 0.2980 0.056 Uiso 1 1 calc R . . . .
H70B H 0.1433 0.6524 0.2891 0.056 Uiso 1 1 calc R . . . .
H70C H 0.0668 0.6848 0.3277 0.056 Uiso 1 1 calc R . . . .
C71 C 0.191(2) 0.586(2) 0.1839(16) 0.0376(12) Uani 1 1 d . U . . .
H71A H 0.2041 0.5482 0.1582 0.045 Uiso 1 1 calc R . . . .
H71B H 0.1514 0.5647 0.2102 0.045 Uiso 1 1 calc R . . . .
C72 C 0.282(3) 0.611(2) 0.2060(16) 0.0376(12) Uani 1 1 d . U . . .
H72A H 0.2683 0.6495 0.2310 0.045 Uiso 1 1 calc R . . . .
H72B H 0.3145 0.5689 0.2223 0.045 Uiso 1 1 calc R . . . .
C73 C 0.401(2) 0.870(2) 0.0419(14) 0.0391(14) Uani 1 1 d D U . . .
H73 H 0.3799 0.8212 0.0326 0.047 Uiso 1 1 calc R . . . .
C74 C 0.316(2) 0.923(2) 0.0307(16) 0.0392(18) Uani 1 1 d D U . . .
H74A H 0.2664 0.9142 0.0549 0.059 Uiso 1 1 calc R . . . .
H74B H 0.3330 0.9735 0.0326 0.059 Uiso 1 1 calc R . . . .
H74C H 0.2953 0.9128 -0.0025 0.059 Uiso 1 1 calc R . . . .
C75 C 0.482(2) 0.881(2) 0.0042(13) 0.0393(18) Uani 1 1 d D U . . .
H75A H 0.5341 0.8478 0.0123 0.059 Uiso 1 1 calc R . . . .
H75B H 0.4630 0.8712 -0.0292 0.059 Uiso 1 1 calc R . . . .
H75C H 0.5007 0.9319 0.0059 0.059 Uiso 1 1 calc R . . . .
C76 C 0.388(3) 0.958(2) 0.1416(12) 0.0390(14) Uani 1 1 d D U . . .
H76 H 0.3301 0.9759 0.1258 0.047 Uiso 1 1 calc R . . . .
C77 C 0.461(3) 1.012(2) 0.1236(16) 0.0392(18) Uani 1 1 d D U . . .
H77A H 0.4724 1.0062 0.0880 0.059 Uiso 1 1 calc R . . . .
H77B H 0.4378 1.0624 0.1305 0.059 Uiso 1 1 calc R . . . .
H77C H 0.5176 1.0017 0.1409 0.059 Uiso 1 1 calc R . . . .
C78 C 0.366(3) 0.964(2) 0.1981(12) 0.0392(18) Uani 1 1 d D U . . .
H78A H 0.3198 0.9292 0.2077 0.059 Uiso 1 1 calc R . . . .
H78B H 0.4215 0.9532 0.2162 0.059 Uiso 1 1 calc R . . . .
H78C H 0.3418 1.0139 0.2058 0.059 Uiso 1 1 calc R . . . .
C79 C 0.548(3) 0.837(2) 0.1168(12) 0.0391(14) Uani 1 1 d D U . . .
H79 H 0.5767 0.8779 0.0986 0.047 Uiso 1 1 calc R . . . .
C80 C 0.581(3) 0.844(2) 0.1708(12) 0.0394(18) Uani 1 1 d D U . . .
H80A H 0.5518 0.8879 0.1861 0.059 Uiso 1 1 calc R . . . .
H80B H 0.5644 0.8007 0.1899 0.059 Uiso 1 1 calc R . . . .
H80C H 0.6476 0.8472 0.1701 0.059 Uiso 1 1 calc R . . . .
C81 C 0.596(3) 0.7662(17) 0.0935(13) 0.0394(18) Uani 1 1 d D U . . .
H81A H 0.5758 0.7608 0.0597 0.059 Uiso 1 1 calc R . . . .
H81B H 0.6621 0.7700 0.0933 0.059 Uiso 1 1 calc R . . . .
H81C H 0.5790 0.7234 0.1131 0.059 Uiso 1 1 calc R . . . .
C82 C 0.366(3) 0.769(2) 0.1860(16) 0.0382(12) Uani 1 1 d . U . . .
H82A H 0.4041 0.8046 0.2017 0.046 Uiso 1 1 calc R . . . .
H82B H 0.3075 0.7685 0.2056 0.046 Uiso 1 1 calc R . . . .
C83 C 0.413(3) 0.6955(17) 0.1905(16) 0.0380(12) Uani 1 1 d . U . . .
H83A H 0.4212 0.6822 0.2255 0.046 Uiso 1 1 calc R . . . .
H83B H 0.4732 0.6937 0.1729 0.046 Uiso 1 1 calc R . . . .
C84 C 0.164(3) 0.597(2) -0.0064(11) 0.0384(14) Uani 1 1 d D U . . .
H84 H 0.1491 0.6504 -0.0011 0.046 Uiso 1 1 calc R . . . .
C85 C 0.135(3) 0.579(2) -0.0596(12) 0.0386(18) Uani 1 1 d D U . . .
H85A H 0.1726 0.6058 -0.0836 0.058 Uiso 1 1 calc R . . . .
H85B H 0.1448 0.5264 -0.0655 0.058 Uiso 1 1 calc R . . . .
H85C H 0.0707 0.5939 -0.0631 0.058 Uiso 1 1 calc R . . . .
C86 C 0.106(3) 0.555(2) 0.0328(14) 0.0386(18) Uani 1 1 d D U . . .
H86A H 0.1253 0.5669 0.0659 0.058 Uiso 1 1 calc R . . . .
H86B H 0.0413 0.5697 0.0296 0.058 Uiso 1 1 calc R . . . .
H86C H 0.1154 0.5022 0.0273 0.058 Uiso 1 1 calc R . . . .
C87 C 0.360(2) 0.630(2) -0.0515(13) 0.0383(14) Uani 1 1 d D U . . .
H87 H 0.3159 0.6696 -0.0635 0.046 Uiso 1 1 calc R . . . .
C88 C 0.446(2) 0.670(2) -0.0354(16) 0.0384(18) Uani 1 1 d D U . . .
H88A H 0.4297 0.7011 -0.0066 0.058 Uiso 1 1 calc R . . . .
H88B H 0.4945 0.6338 -0.0268 0.058 Uiso 1 1 calc R . . . .
H88C H 0.4680 0.7009 -0.0626 0.058 Uiso 1 1 calc R . . . .
C89 C 0.389(3) 0.5822(17) -0.0972(12) 0.0383(18) Uani 1 1 d D U . . .
H89A H 0.3363 0.5566 -0.1081 0.057 Uiso 1 1 calc R . . . .
H89B H 0.4114 0.6133 -0.1240 0.057 Uiso 1 1 calc R . . . .
H89C H 0.4378 0.5463 -0.0882 0.057 Uiso 1 1 calc R . . . .
C90 C 0.336(3) 0.480(2) 0.0045(11) 0.0384(14) Uani 1 1 d D U . . .
H90 H 0.4038 0.4792 -0.0018 0.046 Uiso 1 1 calc R . . . .
C91 C 0.298(3) 0.4332(18) -0.0373(12) 0.0386(18) Uani 1 1 d D U . . .
H91A H 0.3057 0.4582 -0.0690 0.058 Uiso 1 1 calc R . . . .
H91B H 0.3314 0.3854 -0.0385 0.058 Uiso 1 1 calc R . . . .
H91C H 0.2328 0.4264 -0.0304 0.058 Uiso 1 1 calc R . . . .
C92 C 0.321(3) 0.4367(19) 0.0535(11) 0.0386(18) Uani 1 1 d D U . . .
H92A H 0.3439 0.4640 0.0811 0.058 Uiso 1 1 calc R . . . .
H92B H 0.2556 0.4298 0.0591 0.058 Uiso 1 1 calc R . . . .
H92C H 0.3542 0.3888 0.0510 0.058 Uiso 1 1 calc R . . . .
C93 C 0.411(3) 0.613(2) 0.0834(15) 0.0380(13) Uani 1 1 d . U . . .
H93A H 0.4500 0.5776 0.0639 0.046 Uiso 1 1 calc R . . . .
H93B H 0.4415 0.6604 0.0829 0.046 Uiso 1 1 calc R . . . .
C94 C 0.403(3) 0.5863(17) 0.1367(13) 0.0379(12) Uani 1 1 d . U . . .
H94A H 0.3768 0.5375 0.1379 0.045 Uiso 1 1 calc R . . . .
H94B H 0.4642 0.5821 0.1512 0.045 Uiso 1 1 calc R . . . .
C95 C 0.198(3) 0.792(2) -0.0249(11) 0.040(3) Uani 1 1 d D U . . .
H95A H 0.2632 0.7775 -0.0297 0.060 Uiso 1 1 calc R . . . .
H95B H 0.1619 0.7612 -0.0452 0.060 Uiso 1 1 calc R . . . .
H95C H 0.1878 0.8434 -0.0347 0.060 Uiso 1 1 calc R . . . .
C96 C 0.072(2) 0.806(2) 0.0349(15) 0.040(3) Uani 1 1 d D U . . .
H96A H 0.0371 0.7645 0.0484 0.048 Uiso 1 1 calc R . . . .
H96B H 0.0448 0.8221 0.0035 0.048 Uiso 1 1 calc R . . . .
C97 C 0.071(3) 0.8704(19) 0.0729(12) 0.040(3) Uani 1 1 d D U . . .
H97A H 0.0965 0.9143 0.0572 0.048 Uiso 1 1 calc R . . . .
H97B H 0.0081 0.8833 0.0854 0.048 Uiso 1 1 calc R . . . .
C98 C 0.142(3) 0.9001(19) 0.1504(14) 0.041(3) Uani 1 1 d D U . . .
H98A H 0.1805 0.8797 0.1765 0.061 Uiso 1 1 calc R . . . .
H98B H 0.1713 0.9414 0.1346 0.061 Uiso 1 1 calc R . . . .
H98C H 0.0822 0.9169 0.1648 0.061 Uiso 1 1 calc R . . . .
Th1 Th 0.75266(8) 0.21944(6) 0.39830(5) 0.0172(3) Uani 1 1 d . U . . .
Si1 Si 0.7743(7) 0.0607(6) 0.4970(5) 0.0365(13) Uani 1 1 d . U . . .
Si2 Si 0.5578(7) 0.1713(6) 0.3167(5) 0.0357(13) Uani 1 1 d . U . . .
Si3 Si 0.9660(7) 0.3327(6) 0.4115(5) 0.0352(13) Uani 1 1 d . U . . .
O1 O 0.6690(17) 0.3476(13) 0.3808(9) 0.034(3) Uani 1 1 d D U . . .
O2 O 0.6773(16) 0.2952(13) 0.4724(9) 0.034(3) Uani 1 1 d D U . . .
N1 N 0.805(2) 0.1171(18) 0.4461(13) 0.0360(12) Uani 1 1 d . U . . .
N2 N 0.681(2) 0.1843(18) 0.3318(11) 0.0356(12) Uani 1 1 d D U . . .
N3 N 0.887(2) 0.2792(18) 0.3814(13) 0.0351(12) Uani 1 1 d . U . . .
N4 N 0.867(2) 0.1339(18) 0.3393(13) 0.0353(11) Uani 1 1 d . U . . .
C1 C 0.659(2) 0.088(2) 0.5250(14) 0.0365(14) Uani 1 1 d D U . . .
H1 H 0.6697 0.1290 0.5484 0.044 Uiso 1 1 calc R . . . .
C2 C 0.587(2) 0.121(2) 0.4885(15) 0.0366(18) Uani 1 1 d D U . . .
H2A H 0.6149 0.1582 0.4678 0.055 Uiso 1 1 calc R . . . .
H2B H 0.5673 0.0815 0.4675 0.055 Uiso 1 1 calc R . . . .
H2C H 0.5343 0.1426 0.5072 0.055 Uiso 1 1 calc R . . . .
C3 C 0.610(2) 0.029(2) 0.5564(15) 0.0368(18) Uani 1 1 d D U . . .
H3A H 0.6520 0.0073 0.5801 0.055 Uiso 1 1 calc R . . . .
H3B H 0.5564 0.0525 0.5742 0.055 Uiso 1 1 calc R . . . .
H3C H 0.5894 -0.0086 0.5346 0.055 Uiso 1 1 calc R . . . .
C4 C 0.862(3) 0.0612(16) 0.5458(13) 0.0367(14) Uani 1 1 d D U . . .
H4 H 0.9195 0.0384 0.5299 0.044 Uiso 1 1 calc R . . . .
C5 C 0.885(3) 0.1416(17) 0.5578(16) 0.0370(18) Uani 1 1 d D U . . .
H5A H 0.8931 0.1691 0.5270 0.055 Uiso 1 1 calc R . . . .
H5B H 0.8351 0.1649 0.5779 0.055 Uiso 1 1 calc R . . . .
H5C H 0.9419 0.1411 0.5760 0.055 Uiso 1 1 calc R . . . .
C6 C 0.851(3) 0.021(2) 0.5964(13) 0.0369(18) Uani 1 1 d D U . . .
H6A H 0.8362 -0.0300 0.5907 0.055 Uiso 1 1 calc R . . . .
H6B H 0.9078 0.0218 0.6142 0.055 Uiso 1 1 calc R . . . .
H6C H 0.8010 0.0456 0.6161 0.055 Uiso 1 1 calc R . . . .
C7 C 0.7719(19) -0.046(2) 0.4854(13) 0.0367(14) Uani 1 1 d D U . . .
H7 H 0.7501 -0.0698 0.5166 0.044 Uiso 1 1 calc R . . . .
C8 C 0.866(2) -0.084(2) 0.4687(16) 0.0369(18) Uani 1 1 d D U . . .
H8A H 0.9112 -0.0765 0.4936 0.055 Uiso 1 1 calc R . . . .
H8B H 0.8587 -0.1369 0.4649 0.055 Uiso 1 1 calc R . . . .
H8C H 0.8865 -0.0636 0.4371 0.055 Uiso 1 1 calc R . . . .
C9 C 0.703(2) -0.061(2) 0.4443(12) 0.0370(18) Uani 1 1 d D U . . .
H9A H 0.6432 -0.0373 0.4533 0.056 Uiso 1 1 calc R . . . .
H9B H 0.7256 -0.0401 0.4130 0.056 Uiso 1 1 calc R . . . .
H9C H 0.6979 -0.1134 0.4408 0.056 Uiso 1 1 calc R . . . .
C10 C 0.900(3) 0.098(2) 0.4273(16) 0.0357(12) Uani 1 1 d . U . . .
H10A H 0.9269 0.0579 0.4477 0.043 Uiso 1 1 calc R . . . .
H10B H 0.9377 0.1412 0.4317 0.043 Uiso 1 1 calc R . . . .
C11 C 0.908(3) 0.075(2) 0.3720(16) 0.0354(12) Uani 1 1 d . U . . .
H11A H 0.9729 0.0646 0.3621 0.043 Uiso 1 1 calc R . . . .
H11B H 0.8752 0.0294 0.3677 0.043 Uiso 1 1 calc R . . . .
C12 C 0.481(2) 0.2171(15) 0.3626(16) 0.0360(14) Uani 1 1 d D U . . .
H12 H 0.5237 0.2183 0.3904 0.043 Uiso 1 1 calc R . . . .
C13 C 0.449(3) 0.3000(17) 0.3619(17) 0.0363(18) Uani 1 1 d D U . . .
H13A H 0.4972 0.3282 0.3464 0.054 Uiso 1 1 calc R . . . .
H13B H 0.3931 0.3066 0.3431 0.054 Uiso 1 1 calc R . . . .
H13C H 0.4367 0.3170 0.3958 0.054 Uiso 1 1 calc R . . . .
C14 C 0.410(2) 0.165(2) 0.3865(16) 0.0363(18) Uani 1 1 d D U . . .
H14A H 0.4365 0.1141 0.3852 0.054 Uiso 1 1 calc R . . . .
H14B H 0.3973 0.1785 0.4209 0.054 Uiso 1 1 calc R . . . .
H14C H 0.3537 0.1681 0.3683 0.054 Uiso 1 1 calc R . . . .
C15 C 0.536(2) 0.0686(19) 0.3125(11) 0.0360(14) Uani 1 1 d D U . . .
H15 H 0.4690 0.0606 0.3156 0.043 Uiso 1 1 calc R . . . .
C16 C 0.588(2) 0.028(2) 0.3547(13) 0.0363(18) Uani 1 1 d D U . . .
H16A H 0.5690 0.0491 0.3866 0.054 Uiso 1 1 calc R . . . .
H16B H 0.5749 -0.0243 0.3546 0.054 Uiso 1 1 calc R . . . .
H16C H 0.6544 0.0322 0.3493 0.054 Uiso 1 1 calc R . . . .
C17 C 0.582(2) 0.0216(16) 0.2694(14) 0.0365(18) Uani 1 1 d D U . . .
H17A H 0.5582 0.0389 0.2379 0.055 Uiso 1 1 calc R . . . .
H17B H 0.6487 0.0266 0.2691 0.055 Uiso 1 1 calc R . . . .
H17C H 0.5692 -0.0299 0.2743 0.055 Uiso 1 1 calc R . . . .
C18 C 0.524(2) 0.2109(17) 0.2533(16) 0.0359(14) Uani 1 1 d D U . . .
H18 H 0.5634 0.1815 0.2291 0.043 Uiso 1 1 calc R . . . .
C19 C 0.424(2) 0.191(2) 0.2412(17) 0.0364(18) Uani 1 1 d D U . . .
H19A H 0.4166 0.1395 0.2486 0.055 Uiso 1 1 calc R . . . .
H19B H 0.3804 0.2215 0.2613 0.055 Uiso 1 1 calc R . . . .
H19C H 0.4141 0.2007 0.2062 0.055 Uiso 1 1 calc R . . . .
C20 C 0.552(3) 0.2911(17) 0.2443(16) 0.0361(18) Uani 1 1 d D U . . .
H20A H 0.6153 0.2955 0.2534 0.054 Uiso 1 1 calc R . . . .
H20B H 0.5454 0.3037 0.2094 0.054 Uiso 1 1 calc R . . . .
H20C H 0.5117 0.3245 0.2645 0.054 Uiso 1 1 calc R . . . .
C21 C 0.733(2) 0.1594(16) 0.2846(11) 0.0354(12) Uani 1 1 d D U . . .
H21A H 0.6915 0.1356 0.2625 0.043 Uiso 1 1 calc R . . . .
H21B H 0.7575 0.2023 0.2670 0.043 Uiso 1 1 calc R . . . .
C22 C 0.812(2) 0.1058(19) 0.2976(16) 0.0353(12) Uani 1 1 d . U . . .
H22A H 0.8523 0.0972 0.2680 0.042 Uiso 1 1 calc R . . . .
H22B H 0.7867 0.0585 0.3075 0.042 Uiso 1 1 calc R . . . .
C23 C 0.949(2) 0.437(2) 0.3880(12) 0.0353(14) Uani 1 1 d D U . . .
H23 H 0.8874 0.4553 0.4008 0.042 Uiso 1 1 calc R . . . .
C24 C 1.020(2) 0.486(2) 0.4114(16) 0.0355(18) Uani 1 1 d D U . . .
H24A H 1.0188 0.4786 0.4472 0.053 Uiso 1 1 calc R . . . .
H24B H 1.0815 0.4719 0.3979 0.053 Uiso 1 1 calc R . . . .
H24C H 1.0048 0.5372 0.4037 0.053 Uiso 1 1 calc R . . . .
C25 C 0.949(3) 0.446(2) 0.3307(12) 0.0353(18) Uani 1 1 d D U . . .
H25A H 0.9041 0.4150 0.3170 0.053 Uiso 1 1 calc R . . . .
H25B H 0.9333 0.4975 0.3225 0.053 Uiso 1 1 calc R . . . .
H25C H 1.0101 0.4323 0.3167 0.053 Uiso 1 1 calc R . . . .
C26 C 0.922(2) 0.3364(19) 0.4813(14) 0.0354(14) Uani 1 1 d D U . . .
H26 H 0.8859 0.2921 0.4868 0.042 Uiso 1 1 calc R . . . .
C27 C 0.856(2) 0.4039(18) 0.4953(16) 0.0356(18) Uani 1 1 d D U . . .
H27A H 0.8074 0.4088 0.4714 0.053 Uiso 1 1 calc R . . . .
H27B H 0.8294 0.3968 0.5284 0.053 Uiso 1 1 calc R . . . .
H27C H 0.8907 0.4483 0.4947 0.053 Uiso 1 1 calc R . . . .
C28 C 0.997(2) 0.333(2) 0.5211(12) 0.0356(18) Uani 1 1 d D U . . .
H28A H 1.0405 0.2918 0.5143 0.053 Uiso 1 1 calc R . . . .
H28B H 1.0291 0.3789 0.5201 0.053 Uiso 1 1 calc R . . . .
H28C H 0.9677 0.3273 0.5538 0.053 Uiso 1 1 calc R . . . .
C29 C 1.093(2) 0.2995(17) 0.4070(13) 0.0353(14) Uani 1 1 d D U . . .
H29 H 1.1229 0.3312 0.4309 0.042 Uiso 1 1 calc R . . . .
C30 C 1.113(2) 0.2201(15) 0.4267(13) 0.0355(18) Uani 1 1 d D U . . .
H30A H 1.0796 0.2137 0.4581 0.053 Uiso 1 1 calc R . . . .
H30B H 1.0940 0.1847 0.4027 0.053 Uiso 1 1 calc R . . . .
H30C H 1.1790 0.2122 0.4317 0.053 Uiso 1 1 calc R . . . .
C31 C 1.145(2) 0.314(2) 0.3568(13) 0.0357(18) Uani 1 1 d D U . . .
H31A H 1.1301 0.3639 0.3458 0.054 Uiso 1 1 calc R . . . .
H31B H 1.2108 0.3067 0.3611 0.054 Uiso 1 1 calc R . . . .
H31C H 1.1258 0.2792 0.3320 0.054 Uiso 1 1 calc R . . . .
C32 C 0.8981(19) 0.2635(17) 0.3253(15) 0.0352(12) Uani 1 1 d . U . . .
H32A H 0.8385 0.2699 0.3092 0.042 Uiso 1 1 calc R . . . .
H32B H 0.9414 0.2969 0.3094 0.042 Uiso 1 1 calc R . . . .
C33 C 0.936(2) 0.1832(19) 0.3214(16) 0.0352(12) Uani 1 1 d . U . . .
H33A H 0.9531 0.1716 0.2865 0.042 Uiso 1 1 calc R . . . .
H33B H 0.9914 0.1763 0.3410 0.042 Uiso 1 1 calc R . . . .
C34 C 0.688(2) 0.288(2) 0.5262(10) 0.033(3) Uani 1 1 d D U . . .
H34A H 0.7374 0.2512 0.5327 0.050 Uiso 1 1 calc R . . . .
H34B H 0.7036 0.3353 0.5396 0.050 Uiso 1 1 calc R . . . .
H34C H 0.6309 0.2730 0.5418 0.050 Uiso 1 1 calc R . . . .
C35 C 0.604(2) 0.3502(17) 0.4593(14) 0.034(3) Uani 1 1 d D U . . .
H35A H 0.5862 0.3800 0.4889 0.040 Uiso 1 1 calc R . . . .
H35B H 0.5493 0.3243 0.4499 0.040 Uiso 1 1 calc R . . . .
C36 C 0.632(2) 0.4027(15) 0.4160(11) 0.034(3) Uani 1 1 d D U . . .
H36A H 0.5782 0.4312 0.4031 0.041 Uiso 1 1 calc R . . . .
H36B H 0.6784 0.4364 0.4259 0.041 Uiso 1 1 calc R . . . .
C37 C 0.691(2) 0.3783(18) 0.3316(12) 0.034(3) Uani 1 1 d D U . . .
H37A H 0.7160 0.3390 0.3097 0.051 Uiso 1 1 calc R . . . .
H37B H 0.6360 0.4013 0.3177 0.051 Uiso 1 1 calc R . . . .
H37C H 0.7372 0.4150 0.3348 0.051 Uiso 1 1 calc R . . . .
C38 C 1.053(2) 0.1677(18) 0.1013(15) 0.0406(17) Uani 1 1 d D U . . .
C39 C 1.133(2) 0.126(2) 0.0850(11) 0.0407(18) Uani 1 1 d D U . . .
H39 H 1.1440 0.0787 0.0985 0.049 Uiso 1 1 calc R . . . .
C40 C 1.196(3) 0.1522(19) 0.0493(14) 0.0407(18) Uani 1 1 d D U . . .
H40 H 1.2487 0.1231 0.0397 0.049 Uiso 1 1 calc R . . . .
C41 C 1.178(3) 0.2221(18) 0.0281(15) 0.0407(18) Uani 1 1 d D U . . .
H41 H 1.2196 0.2394 0.0035 0.049 Uiso 1 1 calc R . . . .
C42 C 1.100(2) 0.266(2) 0.0432(14) 0.0407(18) Uani 1 1 d D U . . .
H42 H 1.0884 0.3135 0.0292 0.049 Uiso 1 1 calc R . . . .
C43 C 1.041(3) 0.2381(18) 0.0799(11) 0.0406(18) Uani 1 1 d D U . . .
H43 H 0.9895 0.2682 0.0909 0.049 Uiso 1 1 calc R . . . .
C44 C 0.917(3) 0.066(2) 0.1209(12) 0.0404(17) Uani 1 1 d D U . . .
C45 C 0.849(2) 0.0300(15) 0.1483(13) 0.0404(18) Uani 1 1 d D U . . .
H45 H 0.8428 0.0405 0.1825 0.048 Uiso 1 1 calc R . . . .
C46 C 0.790(3) -0.020(2) 0.1289(12) 0.0404(18) Uani 1 1 d D U . . .
H46 H 0.7399 -0.0370 0.1482 0.048 Uiso 1 1 calc R . . . .
C47 C 0.807(3) -0.044(2) 0.0800(12) 0.0404(18) Uani 1 1 d D U . . .
H47 H 0.7712 -0.0791 0.0659 0.048 Uiso 1 1 calc R . . . .
C48 C 0.880(2) -0.014(2) 0.0521(14) 0.0404(18) Uani 1 1 d D U . . .
H48 H 0.8915 -0.0291 0.0189 0.048 Uiso 1 1 calc R . . . .
C49 C 0.935(3) 0.038(2) 0.0727(12) 0.0404(18) Uani 1 1 d D U . . .
H49 H 0.9850 0.0554 0.0537 0.048 Uiso 1 1 calc R . . . .
C50 C 0.906(2) 0.204(2) 0.1656(15) 0.0404(17) Uani 1 1 d D U . . .
C51 C 0.940(2) 0.2623(16) 0.1925(11) 0.0404(18) Uani 1 1 d D U . . .
H51 H 1.0024 0.2597 0.2018 0.048 Uiso 1 1 calc R . . . .
C52 C 0.883(2) 0.3244(18) 0.2055(15) 0.0404(18) Uani 1 1 d D U . . .
H52 H 0.9055 0.3604 0.2263 0.048 Uiso 1 1 calc R . . . .
C53 C 0.793(2) 0.334(2) 0.1883(15) 0.0404(18) Uani 1 1 d D U . . .
H53 H 0.7579 0.3784 0.1937 0.048 Uiso 1 1 calc R . . . .
C54 C 0.759(3) 0.2752(16) 0.1628(15) 0.0404(18) Uani 1 1 d D U . . .
H54 H 0.6966 0.2779 0.1536 0.048 Uiso 1 1 calc R . . . .
C55 C 0.815(2) 0.2126(16) 0.1506(15) 0.0404(18) Uani 1 1 d D U . . .
H55 H 0.7906 0.1751 0.1319 0.048 Uiso 1 1 calc R . . . .
C56 C 1.047(3) 0.1027(19) 0.1927(14) 0.0405(17) Uani 1 1 d D U . . .
C57 C 1.029(2) 0.040(2) 0.2218(12) 0.0405(18) Uani 1 1 d D U . . .
H57 H 0.9778 0.0132 0.2142 0.049 Uiso 1 1 calc R . . . .
C58 C 1.083(2) 0.016(2) 0.2616(13) 0.0405(18) Uani 1 1 d D U . . .
H58 H 1.0711 -0.0280 0.2783 0.049 Uiso 1 1 calc R . . . .
C59 C 1.154(3) 0.0601(18) 0.2762(15) 0.0405(18) Uani 1 1 d D U . . .
H59 H 1.1884 0.0465 0.3041 0.049 Uiso 1 1 calc R . . . .
C60 C 1.174(3) 0.124(2) 0.2491(12) 0.0405(18) Uani 1 1 d D U . . .
H60 H 1.2219 0.1531 0.2582 0.049 Uiso 1 1 calc R . . . .
C61 C 1.120(2) 0.1429(18) 0.2084(10) 0.0405(18) Uani 1 1 d D U . . .
H61 H 1.1342 0.1856 0.1903 0.049 Uiso 1 1 calc R . . . .
B1 B 0.978(4) 0.129(3) 0.1455(19) 0.0404(17) Uani 1 1 d . U . . .
C117 C 0.542(3) 0.5980(17) 0.2989(14) 0.0413(17) Uani 1 1 d D U . . .
C118 C 0.597(3) 0.644(2) 0.2700(13) 0.0413(18) Uani 1 1 d D U . . .
H118 H 0.6071 0.6914 0.2826 0.050 Uiso 1 1 calc R . . . .
C119 C 0.638(3) 0.6252(19) 0.2236(13) 0.0413(18) Uani 1 1 d D U . . .
H119 H 0.6688 0.6608 0.2046 0.050 Uiso 1 1 calc R . . . .
C120 C 0.635(3) 0.5532(17) 0.2056(15) 0.0413(18) Uani 1 1 d D U . . .
H120 H 0.6700 0.5370 0.1774 0.050 Uiso 1 1 calc R . . . .
C121 C 0.576(3) 0.506(2) 0.2311(12) 0.0413(18) Uani 1 1 d D U . . .
H121 H 0.5612 0.4612 0.2172 0.050 Uiso 1 1 calc R . . . .
C122 C 0.539(2) 0.5280(19) 0.2776(13) 0.0413(18) Uani 1 1 d D U . . .
H122 H 0.5085 0.4922 0.2964 0.050 Uiso 1 1 calc R . . . .
C99 C 0.434(2) 0.7038(18) 0.3450(17) 0.0415(17) Uani 1 1 d D U . . .
C100 C 0.337(2) 0.7132(15) 0.3433(17) 0.0416(18) Uani 1 1 d D U . . .
H100 H 0.3031 0.6711 0.3486 0.050 Uiso 1 1 calc R . . . .
C101 C 0.288(2) 0.7798(15) 0.3343(17) 0.0416(18) Uani 1 1 d D U . . .
H101 H 0.2232 0.7819 0.3363 0.050 Uiso 1 1 calc R . . . .
C102 C 0.335(2) 0.8436(19) 0.3225(17) 0.0417(18) Uani 1 1 d D U . . .
H102 H 0.3038 0.8865 0.3103 0.050 Uiso 1 1 calc R . . . .
C103 C 0.430(2) 0.8399(18) 0.3300(17) 0.0417(18) Uani 1 1 d D U . . .
H103 H 0.4631 0.8831 0.3289 0.050 Uiso 1 1 calc R . . . .
C104 C 0.476(2) 0.7712(15) 0.3390(14) 0.0416(18) Uani 1 1 d D U . . .
H104 H 0.5403 0.7703 0.3413 0.050 Uiso 1 1 calc R . . . .
C105 C 0.586(2) 0.636(2) 0.3915(14) 0.0416(17) Uani 1 1 d D U . . .
C106 C 0.584(2) 0.6845(19) 0.4317(12) 0.0417(18) Uani 1 1 d D U . . .
H106 H 0.5291 0.7133 0.4378 0.050 Uiso 1 1 calc R . . . .
C107 C 0.656(2) 0.695(2) 0.4638(14) 0.0418(18) Uani 1 1 d D U . . .
H107 H 0.6485 0.7279 0.4905 0.050 Uiso 1 1 calc R . . . .
C108 C 0.740(2) 0.654(2) 0.4551(15) 0.0418(18) Uani 1 1 d D U . . .
H108 H 0.7909 0.6605 0.4750 0.050 Uiso 1 1 calc R . . . .
C109 C 0.745(2) 0.604(2) 0.4157(13) 0.0417(18) Uani 1 1 d D U . . .
H109 H 0.7986 0.5738 0.4105 0.050 Uiso 1 1 calc R . . . .
C110 C 0.671(2) 0.598(2) 0.3838(15) 0.0417(18) Uani 1 1 d D U . . .
H110 H 0.6799 0.5661 0.3560 0.050 Uiso 1 1 calc R . . . .
C111 C 0.434(2) 0.561(2) 0.3806(13) 0.0412(17) Uani 1 1 d D U . . .
C112 C 0.441(3) 0.534(2) 0.4292(13) 0.0411(18) Uani 1 1 d D U . . .
H112 H 0.4878 0.5515 0.4483 0.049 Uiso 1 1 calc R . . . .
C113 C 0.383(2) 0.483(2) 0.4520(15) 0.0411(18) Uani 1 1 d D U . . .
H113 H 0.3922 0.4678 0.4850 0.049 Uiso 1 1 calc R . . . .
C114 C 0.312(3) 0.455(2) 0.4248(13) 0.0411(18) Uani 1 1 d D U . . .
H114 H 0.2761 0.4183 0.4387 0.049 Uiso 1 1 calc R . . . .
C115 C 0.295(2) 0.482(2) 0.3770(13) 0.0411(18) Uani 1 1 d D U . . .
H115 H 0.2445 0.4686 0.3590 0.049 Uiso 1 1 calc R . . . .
C116 C 0.3589(19) 0.5312(15) 0.3577(13) 0.0411(18) Uani 1 1 d D U . . .
H116 H 0.3501 0.5462 0.3246 0.049 Uiso 1 1 calc R . . . .
B2 B 0.500(3) 0.625(3) 0.356(2) 0.0414(17) Uani 1 1 d . U . . .
C133 C 0.846(3) -0.209(3) 0.3548(19) 0.064(5) Uiso 1 1 d D U . . .
H133 H 0.8676 -0.2404 0.3803 0.077 Uiso 1 1 calc R . . . .
C132 C 0.761(3) -0.219(3) 0.3327(18) 0.064(5) Uiso 1 1 d D U . . .
H132 H 0.7255 -0.2585 0.3427 0.077 Uiso 1 1 calc R . . . .
C131 C 0.728(4) -0.170(3) 0.2960(18) 0.064(5) Uiso 1 1 d D U . . .
H131 H 0.6683 -0.1755 0.2841 0.077 Uiso 1 1 calc R . . . .
C130 C 0.780(3) -0.113(3) 0.2763(19) 0.064(5) Uiso 1 1 d D U . . .
H130 H 0.7585 -0.0825 0.2500 0.077 Uiso 1 1 calc R . . . .
C129 C 0.864(3) -0.103(3) 0.2979(18) 0.064(5) Uiso 1 1 d D U . . .
H129 H 0.9012 -0.0653 0.2864 0.077 Uiso 1 1 calc R . . . .
C134 C 0.895(4) -0.150(3) 0.3364(18) 0.064(5) Uiso 1 1 d D U . . .
H134 H 0.9517 -0.1410 0.3506 0.077 Uiso 1 1 calc R . . . .
C126 C 0.153(2) 0.385(2) 0.2186(14) 0.071(6) Uiso 1 1 d D U . . .
H126 H 0.0934 0.3949 0.2332 0.086 Uiso 1 1 calc R . . . .
C125 C 0.231(3) 0.410(2) 0.2418(12) 0.071(6) Uiso 1 1 d DG U . . .
H125 H 0.2235 0.4364 0.2719 0.086 Uiso 1 1 calc R . . . .
C124 C 0.319(2) 0.396(2) 0.2200(14) 0.071(6) Uiso 1 1 d DG U . . .
H124 H 0.3713 0.4125 0.2355 0.085 Uiso 1 1 calc R . . . .
C123 C 0.330(2) 0.357(2) 0.1750(14) 0.071(6) Uiso 1 1 d DG U . . .
H123 H 0.3889 0.3471 0.1604 0.086 Uiso 1 1 calc R . . . .
C128 C 0.252(3) 0.332(2) 0.1518(11) 0.071(6) Uiso 1 1 d DG U . . .
H128 H 0.2588 0.3055 0.1217 0.086 Uiso 1 1 calc R . . . .
C127 C 0.163(2) 0.346(2) 0.1736(14) 0.071(6) Uiso 1 1 d DG U . . .
H127 H 0.1111 0.3295 0.1581 0.086 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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
2 -17 27 0.0447
-3 -24 -11 0.0765
-19 6 -10 0.1004
-4 17 -26 0.0859
-18 -1 16 0.0825
-1 -1 37 0.0270
18 -6 15 0.0782
7 -1 -35 0.0765
-7 21 12 0.0663
16 16 4 0.0669
13 -16 -11 0.0962
-4 2 -37 0.0770
2 24 11 0.0685
17 4 -20 0.0992
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
O4 Th2 O3 59.8(8) . .
O4 Th2 N8 160.8(9) . .
N5 Th2 O3 94.1(11) . .
N5 Th2 O4 121.7(10) . .
N5 Th2 N7 102.7(12) . .
N5 Th2 N8 71.4(11) . .
N6 Th2 O3 81.6(11) . .
N6 Th2 O4 105.1(11) . .
N6 Th2 N5 122.5(12) . .
N6 Th2 N7 107.2(12) . .
N6 Th2 N8 74.2(12) . .
N7 Th2 O3 151.8(10) . .
N7 Th2 O4 92.0(10) . .
N7 Th2 N8 70.4(11) . .
N8 Th2 O3 137.2(9) . .
N5 Si4 C62 109.3(16) . .
N5 Si4 C65 112.2(15) . .
N5 Si4 C68 112.8(18) . .
C62 Si4 C65 110.4(16) . .
C68 Si4 C62 106.3(14) . .
C68 Si4 C65 105.6(14) . .
N6 Si5 C73 107.4(18) . .
N6 Si5 C76 111.4(16) . .
N6 Si5 C79 118.6(18) . .
C73 Si5 C76 106.8(16) . .
C73 Si5 C79 103.3(14) . .
C79 Si5 C76 108.4(16) . .
N7 Si6 C84 106.0(16) . .
N7 Si6 C87 109.2(16) . .
N7 Si6 C90 112.9(16) . .
C84 Si6 C87 106.6(15) . .
C90 Si6 C84 112.9(18) . .
C90 Si6 C87 109.0(16) . .
C97 O3 Th2 122.3(19) . .
C98 O3 Th2 123(2) . .
C98 O3 C97 112(3) . .
C95 O4 Th2 138(2) . .
C95 O4 C96 110(3) . .
C96 O4 Th2 111(2) . .
Si4 N5 Th2 138.4(19) . .
C71 N5 Th2 114(2) . .
C71 N5 Si4 107(2) . .
Si5 N6 Th2 141(2) . .
C82 N6 Th2 104(2) . .
C82 N6 Si5 113(3) . .
Si6 N7 Th2 134.3(18) . .
C93 N7 Th2 104(2) . .
C93 N7 Si6 121(3) . .
C72 N8 Th2 107(2) . .
C72 N8 C83 106(3) . .
C83 N8 Th2 108(2) . .
C94 N8 Th2 113(2) . .
C94 N8 C72 117(3) . .
C94 N8 C83 105(3) . .
Si4 C62 H62 107.3 . .
C63 C62 Si4 110(3) . .
C63 C62 H62 107.3 . .
C63 C62 C64 109(3) . .
C64 C62 Si4 116(3) . .
C64 C62 H62 107.3 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
Si4 C65 H65 105.9 . .
C66 C65 Si4 115(2) . .
C66 C65 H65 105.9 . .
C66 C65 C67 114(3) . .
C67 C65 Si4 110(3) . .
C67 C65 H65 105.9 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67B 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
Si4 C68 H68 106.7 . .
C69 C68 Si4 112(3) . .
C69 C68 H68 106.7 . .
C70 C68 Si4 117(3) . .
C70 C68 H68 106.7 . .
C70 C68 C69 107(3) . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
N5 C71 H71A 110.2 . .
N5 C71 H71B 110.2 . .
N5 C71 C72 107(3) . .
H71A C71 H71B 108.5 . .
C72 C71 H71A 110.2 . .
C72 C71 H71B 110.2 . .
N8 C72 C71 109(3) . .
N8 C72 H72A 109.9 . .
N8 C72 H72B 109.9 . .
C71 C72 H72A 109.9 . .
C71 C72 H72B 109.9 . .
H72A C72 H72B 108.3 . .
Si5 C73 H73 102.7 . .
C74 C73 Si5 111(3) . .
C74 C73 H73 102.7 . .
C75 C73 Si5 123(3) . .
C75 C73 H73 102.7 . .
C75 C73 C74 112(3) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
Si5 C76 H76 104.6 . .
C77 C76 Si5 110(3) . .
C77 C76 H76 104.6 . .
C78 C76 Si5 119(3) . .
C78 C76 H76 104.6 . .
C78 C76 C77 112(3) . .
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 . .
Si5 C79 H79 104.1 . .
C80 C79 Si5 112(2) . .
C80 C79 H79 104.1 . .
C80 C79 C81 108(3) . .
C81 C79 Si5 122(3) . .
C81 C79 H79 104.1 . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C79 C81 H81A 109.5 . .
C79 C81 H81B 109.5 . .
C79 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
N6 C82 H82A 107.7 . .
N6 C82 H82B 107.7 . .
H82A C82 H82B 107.1 . .
C83 C82 N6 118(4) . .
C83 C82 H82A 107.7 . .
C83 C82 H82B 107.7 . .
N8 C83 H83A 111.0 . .
N8 C83 H83B 111.0 . .
C82 C83 N8 104(3) . .
C82 C83 H83A 111.0 . .
C82 C83 H83B 111.0 . .
H83A C83 H83B 109.0 . .
Si6 C84 H84 106.7 . .
C85 C84 Si6 114(3) . .
C85 C84 H84 106.7 . .
C85 C84 C86 111(3) . .
C86 C84 Si6 112(3) . .
C86 C84 H84 106.7 . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85B 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C84 C86 H86A 109.5 . .
C84 C86 H86B 109.5 . .
C84 C86 H86C 109.5 . .
H86A C86 H86B 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
Si6 C87 H87 106.2 . .
C88 C87 Si6 113(3) . .
C88 C87 H87 106.2 . .
C89 C87 Si6 117(2) . .
C89 C87 H87 106.2 . .
C89 C87 C88 108(3) . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88B 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89B 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
Si6 C90 H90 105.7 . .
C91 C90 Si6 115(2) . .
C91 C90 H90 105.7 . .
C92 C90 Si6 118(3) . .
C92 C90 H90 105.7 . .
C92 C90 C91 106(3) . .
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 . .
N7 C93 H93A 108.8 . .
N7 C93 H93B 108.8 . .
H93A C93 H93B 107.7 . .
C94 C93 N7 114(3) . .
C94 C93 H93A 108.8 . .
C94 C93 H93B 108.8 . .
N8 C94 C93 107(3) . .
N8 C94 H94A 110.3 . .
N8 C94 H94B 110.3 . .
C93 C94 H94A 110.3 . .
C93 C94 H94B 110.3 . .
H94A C94 H94B 108.5 . .
O4 C95 H95A 109.5 . .
O4 C95 H95B 109.5 . .
O4 C95 H95C 109.5 . .
H95A C95 H95B 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
O4 C96 H96A 111.0 . .
O4 C96 H96B 111.0 . .
O4 C96 C97 104(3) . .
H96A C96 H96B 109.0 . .
C97 C96 H96A 111.0 . .
C97 C96 H96B 111.0 . .
O3 C97 C96 106(3) . .
O3 C97 H97A 110.6 . .
O3 C97 H97B 110.6 . .
C96 C97 H97A 110.6 . .
C96 C97 H97B 110.6 . .
H97A C97 H97B 108.7 . .
O3 C98 H98A 109.5 . .
O3 C98 H98B 109.5 . .
O3 C98 H98C 109.5 . .
H98A C98 H98B 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
O1 Th1 N4 130.3(9) . .
O2 Th1 O1 60.8(7) . .
O2 Th1 N4 164.4(9) . .
N1 Th1 O1 157.0(10) . .
N1 Th1 O2 96.2(10) . .
N1 Th1 N4 72.5(11) . .
N2 Th1 O1 84.0(10) . .
N2 Th1 O2 125.8(9) . .
N2 Th1 N1 111.4(12) . .
N2 Th1 N3 114.7(12) . .
N2 Th1 N4 69.3(10) . .
N3 Th1 O1 85.0(10) . .
N3 Th1 O2 102.6(10) . .
N3 Th1 N1 102.6(11) . .
N3 Th1 N4 70.5(11) . .
N1 Si1 C1 112.4(14) . .
N1 Si1 C4 111.1(16) . .
N1 Si1 C7 117.6(17) . .
C1 Si1 C4 109.4(17) . .
C1 Si1 C7 105.5(15) . .
C4 Si1 C7 99.9(14) . .
N2 Si2 C15 110.4(14) . .
N2 Si2 C18 113.9(14) . .
C12 Si2 N2 110.3(16) . .
C12 Si2 C15 111.2(14) . .
C12 Si2 C18 106.4(18) . .
C15 Si2 C18 104.5(14) . .
N3 Si3 C23 108.5(15) . .
N3 Si3 C26 104.8(16) . .
N3 Si3 C29 117.3(17) . .
C26 Si3 C23 104.1(15) . .
C29 Si3 C23 110.9(14) . .
C29 Si3 C26 110.3(14) . .
C36 O1 Th1 128.9(19) . .
C36 O1 C37 113(2) . .
C37 O1 Th1 114.0(16) . .
C34 O2 Th1 131.3(18) . .
C34 O2 C35 113(3) . .
C35 O2 Th1 116(2) . .
Si1 N1 Th1 143.0(17) . .
C10 N1 Th1 106(2) . .
C10 N1 Si1 111(3) . .
Si2 N2 Th1 135.0(15) . .
C21 N2 Th1 122(2) . .
C21 N2 Si2 103(2) . .
Si3 N3 Th1 140(2) . .
C32 N3 Th1 99(2) . .
C32 N3 Si3 120(2) . .
C11 N4 Th1 106(2) . .
C11 N4 C22 114(3) . .
C22 N4 Th1 108(2) . .
C33 N4 Th1 104(2) . .
C33 N4 C11 112(3) . .
C33 N4 C22 112(3) . .
Si1 C1 H1 105.7 . .
C2 C1 Si1 116(3) . .
C2 C1 H1 105.7 . .
C2 C1 C3 106(3) . .
C3 C1 Si1 117(2) . .
C3 C1 H1 105.7 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si1 C4 H4 105.3 . .
C5 C4 Si1 110(2) . .
C5 C4 H4 105.3 . .
C6 C4 Si1 123(3) . .
C6 C4 H4 105.3 . .
C6 C4 C5 107(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si1 C7 H7 108.4 . .
C8 C7 Si1 115(3) . .
C8 C7 H7 108.4 . .
C9 C7 Si1 110(2) . .
C9 C7 H7 108.4 . .
C9 C7 C8 107(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C10 H10A 108.7 . .
N1 C10 H10B 108.7 . .
N1 C10 C11 114(3) . .
H10A C10 H10B 107.6 . .
C11 C10 H10A 108.7 . .
C11 C10 H10B 108.7 . .
N4 C11 C10 111(3) . .
N4 C11 H11A 109.4 . .
N4 C11 H11B 109.4 . .
C10 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
Si2 C12 H12 98.5 . .
C13 C12 Si2 125(3) . .
C13 C12 H12 98.5 . .
C13 C12 C14 116(3) . .
C14 C12 Si2 113(2) . .
C14 C12 H12 98.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si2 C15 H15 110.8 . .
C16 C15 Si2 108(2) . .
C16 C15 H15 110.8 . .
C16 C15 C17 96(3) . .
C17 C15 Si2 120(2) . .
C17 C15 H15 110.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Si2 C18 H18 104.0 . .
C19 C18 Si2 111(3) . .
C19 C18 H18 104.0 . .
C20 C18 Si2 114(3) . .
C20 C18 H18 104.0 . .
C20 C18 C19 118(3) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N2 C21 H21A 109.8 . .
N2 C21 H21B 109.8 . .
H21A C21 H21B 108.3 . .
C22 C21 N2 109(3) . .
C22 C21 H21A 109.8 . .
C22 C21 H21B 109.8 . .
N4 C22 H22A 109.2 . .
N4 C22 H22B 109.2 . .
C21 C22 N4 112(3) . .
C21 C22 H22A 109.2 . .
C21 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
Si3 C23 H23 106.5 . .
C24 C23 Si3 111(2) . .
C24 C23 H23 106.5 . .
C24 C23 C25 111(3) . .
C25 C23 Si3 115(2) . .
C25 C23 H23 106.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
Si3 C26 H26 106.2 . .
C27 C26 Si3 115(3) . .
C27 C26 H26 106.2 . .
C28 C26 Si3 117(2) . .
C28 C26 H26 106.2 . .
C28 C26 C27 106(3) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si3 C29 H29 104.0 . .
C30 C29 Si3 115(2) . .
C30 C29 H29 104.0 . .
C30 C29 C31 112(3) . .
C31 C29 Si3 116(2) . .
C31 C29 H29 104.0 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N3 C32 H32A 110.7 . .
N3 C32 H32B 110.6 . .
H32A C32 H32B 108.8 . .
C33 C32 N3 105(3) . .
C33 C32 H32A 110.7 . .
C33 C32 H32B 110.6 . .
N4 C33 C32 110(3) . .
N4 C33 H33A 109.6 . .
N4 C33 H33B 109.6 . .
C32 C33 H33A 109.6 . .
C32 C33 H33B 109.6 . .
H33A C33 H33B 108.1 . .
O2 C34 H34A 109.5 . .
O2 C34 H34B 109.5 . .
O2 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O2 C35 H35A 108.8 . .
O2 C35 H35B 108.8 . .
O2 C35 C36 114(2) . .
H35A C35 H35B 107.7 . .
C36 C35 H35A 108.8 . .
C36 C35 H35B 108.8 . .
O1 C36 C35 99(2) . .
O1 C36 H36A 112.0 . .
O1 C36 H36B 112.0 . .
C35 C36 H36A 112.0 . .
C35 C36 H36B 112.0 . .
H36A C36 H36B 109.7 . .
O1 C37 H37A 109.5 . .
O1 C37 H37B 109.5 . .
O1 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 B1 119(3) . .
C43 C38 C39 116(3) . .
C43 C38 B1 125(3) . .
C38 C39 H39 118.6 . .
C40 C39 C38 123(4) . .
C40 C39 H39 118.6 . .
C39 C40 H40 120.4 . .
C39 C40 C41 119(4) . .
C41 C40 H40 120.4 . .
C40 C41 H41 119.7 . .
C40 C41 C42 121(4) . .
C42 C41 H41 119.7 . .
C41 C42 H42 121.2 . .
C43 C42 C41 118(3) . .
C43 C42 H42 121.2 . .
C38 C43 C42 124(3) . .
C38 C43 H43 117.9 . .
C42 C43 H43 117.9 . .
C45 C44 C49 115(3) . .
C45 C44 B1 122(3) . .
C49 C44 B1 123(3) . .
C44 C45 H45 117.3 . .
C44 C45 C46 125(3) . .
C46 C45 H45 117.3 . .
C45 C46 H46 121.3 . .
C45 C46 C47 117(3) . .
C47 C46 H46 121.3 . .
C46 C47 H47 120.4 . .
C46 C47 C48 119(4) . .
C48 C47 H47 120.4 . .
C47 C48 H48 119.5 . .
C47 C48 C49 121(4) . .
C49 C48 H48 119.5 . .
C44 C49 H49 119.1 . .
C48 C49 C44 122(4) . .
C48 C49 H49 119.1 . .
C51 C50 B1 121(3) . .
C55 C50 C51 117(3) . .
C55 C50 B1 121(3) . .
C50 C51 H51 119.7 . .
C52 C51 C50 121(3) . .
C52 C51 H51 119.7 . .
C51 C52 H52 119.2 . .
C53 C52 C51 122(3) . .
C53 C52 H52 119.2 . .
C52 C53 H53 121.3 . .
C54 C53 C52 117(4) . .
C54 C53 H53 121.3 . .
C53 C54 H54 119.6 . .
C55 C54 C53 121(3) . .
C55 C54 H54 119.6 . .
C50 C55 H55 119.0 . .
C54 C55 C50 122(3) . .
C54 C55 H55 119.0 . .
C57 C56 C61 115(3) . .
C57 C56 B1 122(3) . .
C61 C56 B1 124(3) . .
C56 C57 H57 118.1 . .
C58 C57 C56 124(3) . .
C58 C57 H57 118.1 . .
C57 C58 H58 120.6 . .
C57 C58 C59 119(3) . .
C59 C58 H58 120.6 . .
C58 C59 H59 120.0 . .
C60 C59 C58 120(4) . .
C60 C59 H59 120.0 . .
C59 C60 H60 120.8 . .
C61 C60 C59 118(3) . .
C61 C60 H60 120.8 . .
C56 C61 H61 117.8 . .
C60 C61 C56 124(3) . .
C60 C61 H61 117.8 . .
C44 B1 C38 112(3) . .
C44 B1 C50 110(3) . .
C44 B1 C56 117(3) . .
C50 B1 C38 104(3) . .
C56 B1 C38 104(3) . .
C56 B1 C50 108(3) . .
C118 C117 B2 120(3) . .
C122 C117 C118 112(3) . .
C122 C117 B2 127(3) . .
C117 C118 H118 117.7 . .
C119 C118 C117 125(4) . .
C119 C118 H118 117.7 . .
C118 C119 H119 119.9 . .
C120 C119 C118 120(4) . .
C120 C119 H119 119.9 . .
C119 C120 H120 121.4 . .
C121 C120 C119 117(4) . .
C121 C120 H120 121.4 . .
C120 C121 H121 120.6 . .
C122 C121 C120 119(3) . .
C122 C121 H121 120.6 . .
C117 C122 H122 116.9 . .
C121 C122 C117 126(3) . .
C121 C122 H122 116.9 . .
C100 C99 C104 111(3) . .
C100 C99 B2 129(3) . .
C104 C99 B2 119(3) . .
C99 C100 H100 117.3 . .
C101 C100 C99 125(3) . .
C101 C100 H100 117.3 . .
C100 C101 H101 119.8 . .
C100 C101 C102 120(3) . .
C102 C101 H101 119.8 . .
C101 C102 H102 121.9 . .
C101 C102 C103 116(3) . .
C103 C102 H102 121.9 . .
C102 C103 H103 120.2 . .
C104 C103 C102 120(3) . .
C104 C103 H103 120.2 . .
C99 C104 H104 117.1 . .
C103 C104 C99 126(3) . .
C103 C104 H104 117.1 . .
C106 C105 C110 113(4) . .
C106 C105 B2 125(3) . .
C110 C105 B2 122(3) . .
C105 C106 H106 116.7 . .
C105 C106 C107 127(4) . .
C107 C106 H106 116.7 . .
C106 C107 H107 120.8 . .
C106 C107 C108 118(4) . .
C108 C107 H107 120.8 . .
C107 C108 H108 121.3 . .
C109 C108 C107 117(4) . .
C109 C108 H108 121.3 . .
C108 C109 H109 119.0 . .
C108 C109 C110 122(4) . .
C110 C109 H109 119.0 . .
C105 C110 H110 118.8 . .
C109 C110 C105 122(4) . .
C109 C110 H110 118.8 . .
C112 C111 C116 110(3) . .
C112 C111 B2 124(3) . .
C116 C111 B2 126(3) . .
C111 C112 H112 117.1 . .
C111 C112 C113 126(4) . .
C113 C112 H112 117.1 . .
C112 C113 H113 120.5 . .
C114 C113 C112 119(4) . .
C114 C113 H113 120.5 . .
C113 C114 H114 120.1 . .
C113 C114 C115 120(3) . .
C115 C114 H114 120.1 . .
C114 C115 H115 122.2 . .
C116 C115 C114 116(3) . .
C116 C115 H115 122.2 . .
C111 C116 H116 115.3 . .
C115 C116 C111 129(3) . .
C115 C116 H116 115.3 . .
C117 B2 C99 105(4) . .
C105 B2 C117 108(3) . .
C105 B2 C99 115(3) . .
C105 B2 C111 109(4) . .
C111 B2 C117 110(3) . .
C111 B2 C99 109(3) . .
C132 C133 H133 122.2 . .
C134 C133 H133 122.2 . .
C134 C133 C132 116(5) . .
C133 C132 H132 119.4 . .
C131 C132 C133 121(5) . .
C131 C132 H132 119.4 . .
C132 C131 H131 118.6 . .
C132 C131 C130 123(5) . .
C130 C131 H131 118.6 . .
C131 C130 H130 121.9 . .
C129 C130 C131 116(5) . .
C129 C130 H130 121.9 . .
C130 C129 H129 119.5 . .
C130 C129 C134 121(5) . .
C134 C129 H129 119.5 . .
C133 C134 C129 123(5) . .
C133 C134 H134 118.4 . .
C129 C134 H134 118.4 . .
C125 C126 H126 120.0 . .
C125 C126 C127 120.0 . .
C127 C126 H126 120.0 . .
C126 C125 H125 120.0 . .
C124 C125 C126 120.0 . .
C124 C125 H125 120.0 . .
C125 C124 H124 120.0 . .
C123 C124 C125 120.0 . .
C123 C124 H124 120.0 . .
C124 C123 H123 120.0 . .
C124 C123 C128 120.0 . .
C128 C123 H123 120.0 . .
C123 C128 H128 120.0 . .
C127 C128 C123 120.0 . .
C127 C128 H128 120.0 . .
C126 C127 H127 120.0 . .
C128 C127 C126 120.0 . .
C128 C127 H127 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th2 O3 2.61(3) .
Th2 O4 2.54(2) .
Th2 N5 2.34(3) .
Th2 N6 2.27(4) .
Th2 N7 2.38(3) .
Th2 N8 2.60(3) .
Si4 N5 1.71(3) .
Si4 C62 1.94(4) .
Si4 C65 1.95(4) .
Si4 C68 1.89(4) .
Si5 N6 1.65(4) .
Si5 C73 1.89(4) .
Si5 C76 1.95(4) .
Si5 C79 1.91(4) .
Si6 N7 1.68(4) .
Si6 C84 1.93(4) .
Si6 C87 1.94(4) .
Si6 C90 1.87(4) .
O3 C97 1.450(19) .
O3 C98 1.440(19) .
O4 C95 1.444(19) .
O4 C96 1.462(19) .
N5 C71 1.50(5) .
N6 C82 1.53(5) .
N7 C93 1.53(5) .
N8 C72 1.49(5) .
N8 C83 1.62(5) .
N8 C94 1.45(5) .
C62 H62 0.9800 .
C62 C63 1.528(16) .
C62 C64 1.532(16) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 H65 0.9800 .
C65 C66 1.528(16) .
C65 C67 1.537(16) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 H68 0.9800 .
C68 C69 1.531(16) .
C68 C70 1.530(16) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C71 C72 1.55(5) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 H73 0.9800 .
C73 C74 1.534(16) .
C73 C75 1.534(16) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 H76 0.9800 .
C76 C77 1.530(16) .
C76 C78 1.525(16) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 H79 0.9800 .
C79 C80 1.533(16) .
C79 C81 1.534(16) .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C82 C83 1.45(5) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C84 H84 0.9800 .
C84 C85 1.529(16) .
C84 C86 1.532(16) .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
C87 H87 0.9800 .
C87 C88 1.533(16) .
C87 C89 1.529(16) .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 H90 0.9800 .
C90 C91 1.532(16) .
C90 C92 1.532(16) .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C93 C94 1.50(5) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C96 H96A 0.9700 .
C96 H96B 0.9700 .
C96 C97 1.543(19) .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
Th1 O1 2.58(2) .
Th1 O2 2.57(2) .
Th1 N1 2.33(3) .
Th1 N2 2.18(3) .
Th1 N3 2.28(3) .
Th1 N4 2.66(3) .
Si1 N1 1.74(4) .
Si1 C1 1.83(4) .
Si1 C4 1.84(4) .
Si1 C7 1.94(4) .
Si2 N2 1.86(3) .
Si2 C12 1.79(4) .
Si2 C15 1.89(4) .
Si2 C18 1.89(4) .
Si3 N3 1.74(3) .
Si3 C23 1.97(4) .
Si3 C26 1.94(4) .
Si3 C29 1.89(3) .
O1 C36 1.435(19) .
O1 C37 1.449(19) .
O2 C34 1.447(19) .
O2 C35 1.456(18) .
N1 C10 1.47(5) .
N2 C21 1.497(10) .
N3 C32 1.52(5) .
N4 C11 1.47(5) .
N4 C22 1.49(5) .
N4 C33 1.43(4) .
C1 H1 0.9800 .
C1 C2 1.529(16) .
C1 C3 1.534(16) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4 0.9800 .
C4 C5 1.533(16) .
C4 C6 1.533(16) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7 0.9800 .
C7 C8 1.533(16) .
C7 C9 1.529(16) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.53(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12 0.9800 .
C12 C13 1.530(16) .
C12 C14 1.534(16) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15 0.9800 .
C15 C16 1.534(16) .
C15 C17 1.537(16) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18 0.9800 .
C18 C19 1.531(16) .
C18 C20 1.528(16) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.49(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23 0.9800 .
C23 C24 1.530(16) .
C23 C25 1.531(16) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26 0.9800 .
C26 C27 1.535(16) .
C26 C28 1.531(16) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29 0.9800 .
C29 C30 1.531(16) .
C29 C31 1.531(16) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C33 1.51(4) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C36 1.538(19) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C39 1.386(15) .
C38 C43 1.386(15) .
C38 B1 1.73(6) .
C39 H39 0.9300 .
C39 C40 1.384(15) .
C40 H40 0.9300 .
C40 C41 1.384(15) .
C41 H41 0.9300 .
C41 C42 1.387(15) .
C42 H42 0.9300 .
C42 C43 1.386(15) .
C43 H43 0.9300 .
C44 C45 1.381(15) .
C44 C49 1.385(15) .
C44 B1 1.63(6) .
C45 H45 0.9300 .
C45 C46 1.382(15) .
C46 H46 0.9300 .
C46 C47 1.382(15) .
C47 H47 0.9300 .
C47 C48 1.383(15) .
C48 H48 0.9300 .
C48 C49 1.384(15) .
C49 H49 0.9300 .
C50 C51 1.388(15) .
C50 C55 1.383(15) .
C50 B1 1.72(6) .
C51 H51 0.9300 .
C51 C52 1.386(15) .
C52 H52 0.9300 .
C52 C53 1.382(15) .
C53 H53 0.9300 .
C53 C54 1.381(15) .
C54 H54 0.9300 .
C54 C55 1.379(15) .
C55 H55 0.9300 .
C56 C57 1.384(15) .
C56 C61 1.387(15) .
C56 B1 1.67(6) .
C57 H57 0.9300 .
C57 C58 1.384(15) .
C58 H58 0.9300 .
C58 C59 1.387(15) .
C59 H59 0.9300 .
C59 C60 1.384(15) .
C60 H60 0.9300 .
C60 C61 1.380(15) .
C61 H61 0.9300 .
C117 C118 1.386(15) .
C117 C122 1.384(15) .
C117 B2 1.69(6) .
C118 H118 0.9300 .
C118 C119 1.384(15) .
C119 H119 0.9300 .
C119 C120 1.384(15) .
C120 H120 0.9300 .
C120 C121 1.382(15) .
C121 H121 0.9300 .
C121 C122 1.376(15) .
C122 H122 0.9300 .
C99 C100 1.384(15) .
C99 C104 1.386(15) .
C99 B2 1.69(6) .
C100 H100 0.9300 .
C100 C101 1.379(15) .
C101 H101 0.9300 .
C101 C102 1.384(15) .
C102 H102 0.9300 .
C102 C103 1.388(15) .
C103 H103 0.9300 .
C103 C104 1.386(15) .
C104 H104 0.9300 .
C105 C106 1.381(15) .
C105 C110 1.386(15) .
C105 B2 1.59(6) .
C106 H106 0.9300 .
C106 C107 1.382(15) .
C107 H107 0.9300 .
C107 C108 1.382(15) .
C108 H108 0.9300 .
C108 C109 1.381(15) .
C109 H109 0.9300 .
C109 C110 1.383(15) .
C110 H110 0.9300 .
C111 C112 1.383(15) .
C111 C116 1.385(15) .
C111 B2 1.65(6) .
C112 H112 0.9300 .
C112 C113 1.385(15) .
C113 H113 0.9300 .
C113 C114 1.382(15) .
C114 H114 0.9300 .
C114 C115 1.383(15) .
C115 H115 0.9300 .
C115 C116 1.382(15) .
C116 H116 0.9300 .
C133 H133 0.9300 .
C133 C132 1.39(2) .
C133 C134 1.39(2) .
C132 H132 0.9300 .
C132 C131 1.39(2) .
C131 H131 0.9300 .
C131 C130 1.39(2) .
C130 H130 0.9300 .
C130 C129 1.38(2) .
C129 H129 0.9300 .
C129 C134 1.39(2) .
C134 H134 0.9300 .
C126 H126 0.9300 .
C126 C125 1.3900 .
C126 C127 1.3900 .
C125 H125 0.9300 .
C125 C124 1.3900 .
C124 H124 0.9300 .
C124 C123 1.3900 .
C123 H123 0.9300 .
C123 C128 1.3900 .
C128 H128 0.9300 .
C128 C127 1.3900 .
C127 H127 0.9300 .
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
Th2 O3 C97 C96 12(4) . . . .
Th2 O4 C96 C97 70(3) . . . .
Th2 N5 C71 C72 51(4) . . . .
Th2 N6 C82 C83 67(4) . . . .
Th2 N7 C93 C94 63(3) . . . .
Th2 N8 C72 C71 42(4) . . . .
Th2 N8 C83 C82 21(3) . . . .
Th2 N8 C94 C93 21(3) . . . .
Si4 N5 C71 C72 -124(3) . . . .
Si5 N6 C82 C83 -102(4) . . . .
Si6 N7 C93 C94 -124(3) . . . .
O4 C96 C97 O3 -49(4) . . . .
N5 Si4 C68 C69 55(3) . . . .
N5 Si4 C68 C70 -70(3) . . . .
N5 C71 C72 N8 -62(4) . . . .
N6 Si5 C73 C74 81(3) . . . .
N6 Si5 C73 C75 -143(3) . . . .
N6 C82 C83 N8 -59(4) . . . .
N7 Si6 C90 C91 165(3) . . . .
N7 Si6 C90 C92 39(3) . . . .
N7 C93 C94 N8 -57(4) . . . .
C62 Si4 N5 Th2 25(3) . . . .
C62 Si4 N5 C71 -162(2) . . . .
C62 Si4 C68 C69 -65(3) . . . .
C62 Si4 C68 C70 170(3) . . . .
C65 Si4 N5 Th2 147(3) . . . .
C65 Si4 N5 C71 -40(3) . . . .
C65 Si4 C68 C69 177(2) . . . .
C65 Si4 C68 C70 53(3) . . . .
C68 Si4 N5 Th2 -93(3) . . . .
C68 Si4 N5 C71 80(3) . . . .
C72 N8 C83 C82 -94(4) . . . .
C72 N8 C94 C93 147(3) . . . .
C73 Si5 N6 Th2 2(4) . . . .
C73 Si5 N6 C82 165(3) . . . .
C76 Si5 N6 Th2 119(3) . . . .
C76 Si5 N6 C82 -79(3) . . . .
C76 Si5 C73 C74 -39(3) . . . .
C76 Si5 C73 C75 97(3) . . . .
C79 Si5 N6 Th2 -114(3) . . . .
C79 Si5 N6 C82 48(3) . . . .
C79 Si5 C73 C74 -153(3) . . . .
C79 Si5 C73 C75 -17(4) . . . .
C83 N8 C72 C71 157(3) . . . .
C83 N8 C94 C93 -96(3) . . . .
C84 Si6 N7 Th2 -20(3) . . . .
C84 Si6 N7 C93 169(3) . . . .
C84 Si6 C90 C91 45(3) . . . .
C84 Si6 C90 C92 -81(3) . . . .
C87 Si6 N7 Th2 95(3) . . . .
C87 Si6 N7 C93 -76(3) . . . .
C87 Si6 C90 C91 -73(3) . . . .
C87 Si6 C90 C92 160(3) . . . .
C90 Si6 N7 Th2 -144(2) . . . .
C90 Si6 N7 C93 45(3) . . . .
C94 N8 C72 C71 -86(4) . . . .
C94 N8 C83 C82 141(3) . . . .
C95 O4 C96 C97 -120(3) . . . .
C98 O3 C97 C96 175(3) . . . .
Th1 O1 C36 C35 -31(4) . . . .
Th1 O2 C35 C36 -51(4) . . . .
Th1 N1 C10 C11 -62(3) . . . .
Th1 N2 C21 C22 47(3) . . . .
Th1 N3 C32 C33 -77(2) . . . .
Th1 N4 C11 C10 -21(3) . . . .
Th1 N4 C22 C21 30(3) . . . .
Th1 N4 C33 C32 -22(3) . . . .
Si1 N1 C10 C11 121(3) . . . .
Si2 N2 C21 C22 -131(2) . . . .
Si3 N3 C32 C33 104(3) . . . .
O2 C35 C36 O1 49(4) . . . .
N1 Si1 C1 C2 33(3) . . . .
N1 Si1 C1 C3 159(3) . . . .
N1 Si1 C4 C5 49(3) . . . .
N1 Si1 C4 C6 176(3) . . . .
N1 C10 C11 N4 58(4) . . . .
N2 Si2 C12 C13 84(4) . . . .
N2 Si2 C12 C14 -126(3) . . . .
N2 Si2 C15 C16 40(3) . . . .
N2 Si2 C15 C17 -68(3) . . . .
N2 Si2 C18 C19 174(2) . . . .
N2 Si2 C18 C20 -49(3) . . . .
N2 C21 C22 N4 -48(4) . . . .
N3 Si3 C29 C30 -57(3) . . . .
N3 Si3 C29 C31 76(3) . . . .
N3 C32 C33 N4 67(3) . . . .
C1 Si1 N1 Th1 1(4) . . . .
C1 Si1 N1 C10 175(3) . . . .
C1 Si1 C4 C5 -76(3) . . . .
C1 Si1 C4 C6 51(3) . . . .
C4 Si1 N1 Th1 -122(3) . . . .
C4 Si1 N1 C10 52(3) . . . .
C4 Si1 C1 C2 157(3) . . . .
C4 Si1 C1 C3 -77(3) . . . .
C7 Si1 N1 Th1 123(3) . . . .
C7 Si1 N1 C10 -63(3) . . . .
C7 Si1 C1 C2 -97(3) . . . .
C7 Si1 C1 C3 29(3) . . . .
C7 Si1 C4 C5 174(3) . . . .
C7 Si1 C4 C6 -59(3) . . . .
C11 N4 C22 C21 148(3) . . . .
C11 N4 C33 C32 -136(3) . . . .
C12 Si2 N2 Th1 16(3) . . . .
C12 Si2 N2 C21 -167(2) . . . .
C12 Si2 C15 C16 -83(3) . . . .
C12 Si2 C15 C17 169(3) . . . .
C12 Si2 C18 C19 -64(3) . . . .
C12 Si2 C18 C20 72(3) . . . .
C15 Si2 N2 Th1 -107(2) . . . .
C15 Si2 N2 C21 70(2) . . . .
C15 Si2 C12 C13 -153(3) . . . .
C15 Si2 C12 C14 -3(3) . . . .
C15 Si2 C18 C19 54(3) . . . .
C15 Si2 C18 C20 -170(3) . . . .
C18 Si2 N2 Th1 136(2) . . . .
C18 Si2 N2 C21 -48(3) . . . .
C18 Si2 C12 C13 -40(4) . . . .
C18 Si2 C12 C14 110(3) . . . .
C18 Si2 C15 C16 163(2) . . . .
C18 Si2 C15 C17 55(3) . . . .
C22 N4 C11 C10 -140(3) . . . .
C22 N4 C33 C32 94(4) . . . .
C23 Si3 N3 Th1 -108(3) . . . .
C23 Si3 N3 C32 69(3) . . . .
C23 Si3 C29 C30 177(2) . . . .
C23 Si3 C29 C31 -49(3) . . . .
C26 Si3 N3 Th1 3(3) . . . .
C26 Si3 N3 C32 -180(2) . . . .
C26 Si3 C29 C30 63(3) . . . .
C26 Si3 C29 C31 -164(3) . . . .
C29 Si3 N3 Th1 125(2) . . . .
C29 Si3 N3 C32 -57(3) . . . .
C33 N4 C11 C10 92(4) . . . .
C33 N4 C22 C21 -84(4) . . . .
C34 O2 C35 C36 135(3) . . . .
C37 O1 C36 C35 172(3) . . . .
C38 C39 C40 C41 -1(6) . . . .
C39 C38 C43 C42 2(6) . . . .
C39 C38 B1 C44 -74(5) . . . .
C39 C38 B1 C50 167(3) . . . .
C39 C38 B1 C56 53(5) . . . .
C39 C40 C41 C42 2(6) . . . .
C40 C41 C42 C43 0(6) . . . .
C41 C42 C43 C38 -2(7) . . . .
C43 C38 C39 C40 -1(6) . . . .
C43 C38 B1 C44 106(5) . . . .
C43 C38 B1 C50 -14(5) . . . .
C43 C38 B1 C56 -127(4) . . . .
C44 C45 C46 C47 9(6) . . . .
C45 C44 C49 C48 8(6) . . . .
C45 C44 B1 C38 -176(3) . . . .
C45 C44 B1 C50 -61(5) . . . .
C45 C44 B1 C56 63(5) . . . .
C45 C46 C47 C48 -3(6) . . . .
C46 C47 C48 C49 1(6) . . . .
C47 C48 C49 C44 -3(7) . . . .
C49 C44 C45 C46 -11(6) . . . .
C49 C44 B1 C38 9(6) . . . .
C49 C44 B1 C50 125(4) . . . .
C49 C44 B1 C56 -111(5) . . . .
C50 C51 C52 C53 -6(6) . . . .
C51 C50 C55 C54 -2(6) . . . .
C51 C50 B1 C38 -67(5) . . . .
C51 C50 B1 C44 173(3) . . . .
C51 C50 B1 C56 44(5) . . . .
C51 C52 C53 C54 8(6) . . . .
C52 C53 C54 C55 -6(6) . . . .
C53 C54 C55 C50 3(6) . . . .
C55 C50 C51 C52 3(6) . . . .
C55 C50 B1 C38 106(4) . . . .
C55 C50 B1 C44 -14(5) . . . .
C55 C50 B1 C56 -143(4) . . . .
C56 C57 C58 C59 5(7) . . . .
C57 C56 C61 C60 1(6) . . . .
C57 C56 B1 C38 -147(4) . . . .
C57 C56 B1 C44 -23(6) . . . .
C57 C56 B1 C50 102(5) . . . .
C57 C58 C59 C60 -4(6) . . . .
C58 C59 C60 C61 1(6) . . . .
C59 C60 C61 C56 0(6) . . . .
C61 C56 C57 C58 -4(6) . . . .
C61 C56 B1 C38 38(5) . . . .
C61 C56 B1 C44 162(4) . . . .
C61 C56 B1 C50 -73(5) . . . .
B1 C38 C39 C40 179(4) . . . .
B1 C38 C43 C42 -177(4) . . . .
B1 C44 C45 C46 174(4) . . . .
B1 C44 C49 C48 -177(4) . . . .
B1 C50 C51 C52 176(4) . . . .
B1 C50 C55 C54 -174(4) . . . .
B1 C56 C57 C58 -179(4) . . . .
B1 C56 C61 C60 176(4) . . . .
C117 C118 C119 C120 -7(7) . . . .
C118 C117 C122 C121 -6(6) . . . .
C118 C117 B2 C99 60(5) . . . .
C118 C117 B2 C105 -63(5) . . . .
C118 C117 B2 C111 177(4) . . . .
C118 C119 C120 C121 11(6) . . . .
C119 C120 C121 C122 -12(6) . . . .
C120 C121 C122 C117 11(7) . . . .
C122 C117 C118 C119 4(6) . . . .
C122 C117 B2 C99 -128(4) . . . .
C122 C117 B2 C105 108(5) . . . .
C122 C117 B2 C111 -11(6) . . . .
C99 C100 C101 C102 5(7) . . . .
C100 C99 C104 C103 -3(7) . . . .
C100 C99 B2 C117 102(5) . . . .
C100 C99 B2 C105 -139(5) . . . .
C100 C99 B2 C111 -15(7) . . . .
C100 C101 C102 C103 -12(7) . . . .
C101 C102 C103 C104 12(6) . . . .
C102 C103 C104 C99 -5(7) . . . .
C104 C99 C100 C101 3(7) . . . .
C104 C99 B2 C117 -82(5) . . . .
C104 C99 B2 C105 37(6) . . . .
C104 C99 B2 C111 161(4) . . . .
C105 C106 C107 C108 2(6) . . . .
C106 C105 C110 C109 4(6) . . . .
C106 C105 B2 C117 152(4) . . . .
C106 C105 B2 C99 35(6) . . . .
C106 C105 B2 C111 -88(5) . . . .
C106 C107 C108 C109 -2(6) . . . .
C107 C108 C109 C110 4(6) . . . .
C108 C109 C110 C105 -6(7) . . . .
C110 C105 C106 C107 -2(6) . . . .
C110 C105 B2 C117 -26(5) . . . .
C110 C105 B2 C99 -143(4) . . . .
C110 C105 B2 C111 93(5) . . . .
C111 C112 C113 C114 0(7) . . . .
C112 C111 C116 C115 1(6) . . . .
C112 C111 B2 C117 132(4) . . . .
C112 C111 B2 C99 -114(5) . . . .
C112 C111 B2 C105 13(6) . . . .
C112 C113 C114 C115 -5(7) . . . .
C113 C114 C115 C116 7(6) . . . .
C114 C115 C116 C111 -5(6) . . . .
C116 C111 C112 C113 2(6) . . . .
C116 C111 B2 C117 -54(6) . . . .
C116 C111 B2 C99 60(6) . . . .
C116 C111 B2 C105 -172(4) . . . .
B2 C117 C118 C119 177(4) . . . .
B2 C117 C122 C121 -178(4) . . . .
B2 C99 C100 C101 179(5) . . . .
B2 C99 C104 C103 -180(4) . . . .
B2 C105 C106 C107 179(4) . . . .
B2 C105 C110 C109 -177(4) . . . .
B2 C111 C112 C113 176(4) . . . .
B2 C111 C116 C115 -174(4) . . . .
C133 C132 C131 C130 5(9) . . . .
C132 C133 C134 C129 -1(8) . . . .
C132 C131 C130 C129 -5(8) . . . .
C131 C130 C129 C134 1(8) . . . .
C130 C129 C134 C133 2(9) . . . .
C134 C133 C132 C131 -2(8) . . . .
C126 C125 C124 C123 0.0 . . . .
C125 C126 C127 C128 0.0 . . . .
C125 C124 C123 C128 0.0 . . . .
C124 C123 C128 C127 0.0 . . . .
C123 C128 C127 C126 0.0 . . . .
C127 C126 C125 C124 0.0 . . . .
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
1.9999 -16.9993 26.9995 -0.2341 -0.9590 -0.1207
-2.9999 -24.0007 -11.0024 -0.9644 -0.1806 -0.1735
-19.0000 5.9994 -10.0005 -0.1722 0.4056 0.9092
-3.9999 16.9993 -25.9995 0.2181 0.9416 0.2214
-18.0001 -0.9998 15.9997 -0.0982 -0.3400 0.9359
-1.0002 -0.9988 37.0010 0.3708 -0.8861 0.2477
18.0000 -5.9993 15.0006 0.2150 -0.5201 -0.8332
7.0002 -1.0010 -35.0009 -0.3330 0.7833 -0.5425
-7.0001 21.0005 12.0019 0.7394 0.1316 0.6226
16.0000 16.0006 4.0020 0.7963 0.1560 -0.5686
13.0001 -16.0003 -11.0012 -0.4798 -0.0801 -0.8493
-3.9998 1.9987 -37.0011 -0.4057 0.9200 0.0004
1.9999 24.0007 11.0024 0.9508 0.1837 0.2210
17.0001 3.9997 -19.9997 0.1393 0.4932 -0.8794
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.683
2 0.239
3 0.078
