#------------------------------------------------------------------------------
#$Date: 2020-06-11 04:07:40 +0300 (Thu, 11 Jun 2020) $
#$Revision: 253076 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558284.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_1558284
loop_
_publ_author_name
'Boronski, Josef'
'Wooles, Ashley'
'Liddle, Stephen'
_publ_section_title
;
 Heteroleptic Actinocenes: A
 Thorium(IV)-Cyclobutadienyl-Cyclooctatetraenyl-Di-Potassium-Cyclooctatetraenyl
 Complex
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02479A
_journal_year                    2020
_chemical_formula_moiety         'C92 H136 K4 Si8 Th2, C7 H8'
_chemical_formula_sum            'C99 H144 K4 Si8 Th2'
_chemical_formula_weight         2179.33
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-24 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.3990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.42520(10)
_cell_length_b                   10.92770(10)
_cell_length_c                   40.2845(2)
_cell_measurement_reflns_used    77806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6980
_cell_measurement_theta_min      2.4810
_cell_volume                     10260.42(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  20.00   1.00    1.00    --  -45.90  76.00 -90.00   76
  2  ω    -52.00 -25.00   1.00    1.00    --  -45.90  38.00-180.00   27
  3  ω     -3.00  41.00   1.00    1.00    --  -45.90  38.00-180.00   44
  4  ω    -86.00   5.00   1.00    1.00    --  -45.90  76.00-150.00   91
  5  ω    -36.00  23.00   1.00    1.00    --  -45.90  57.00 -30.00   59
  6  ω    -86.00   7.00   1.00    1.00    --  -45.90  76.00 120.00   93
  7  ω    -45.00  30.00   1.00    1.00    --  -45.90  57.00  60.00   75
  8  ω    -77.00 -18.00   1.00    1.00    -- -107.20  38.00  60.00   59
  9  ω   -196.00-105.00   1.00    1.00    -- -107.20 -76.00-150.00   91
 10  ω   -106.00 -62.00   1.00    1.00    -- -107.20  76.00   0.00   44
 11  ω   -108.00 -57.00   1.00    1.00    -- -107.20  76.00 120.00   51
 12  ω   -147.00 -18.00   1.00    1.00    -- -107.20  76.00  30.00  129
 13  ω   -132.00 -93.00   1.00    1.00    -- -107.20  76.00 -90.00   39
 14  ω   -124.00 -97.00   1.00    1.00    -- -107.20  76.00-120.00   27
 15  ω   -136.00 -91.00   1.00    1.00    -- -107.20  76.00 150.00   45
 16  ω   -196.00 -88.00   1.00    1.00    -- -107.20 -57.00 150.00  108
 17  ω    -57.00 -25.00   1.00    1.00    -- -107.20  76.00  90.00   32
 18  ω   -196.00 -68.00   1.00    1.00    -- -107.20 -38.00  60.00  128
 19  ω   -108.00 -63.00   1.00    1.00    -- -107.20  76.00  90.00   45
 20  ω   -139.00-114.00   1.00    1.00    -- -107.20  76.00  90.00   25
 21  ω   -128.00 -61.00   1.00    1.00    -- -107.20  76.00 -60.00   67
 22  ω    -89.00 -50.00   1.00    1.00    -- -107.20  76.00 -90.00   39
 23  ω   -197.00 -68.00   1.00    1.00    -- -107.20 -38.00  90.00  129
 24  ω   -148.00 -40.00   1.00    1.00    -- -107.20  76.00-150.00  108
 25  ω   -122.00 -96.00   1.00    1.00    -- -107.20  76.00 -30.00   26
 26  ω   -126.00-101.00   1.00    1.00    -- -107.20  76.00  60.00   25
 27  ω   -196.00 -87.00   1.00    1.00    -- -107.20 -57.00-180.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0277493000
_diffrn_orient_matrix_UB_12      0.0937465000
_diffrn_orient_matrix_UB_13      0.0185983000
_diffrn_orient_matrix_UB_21      -0.0398368000
_diffrn_orient_matrix_UB_22      -0.1005506000
_diffrn_orient_matrix_UB_23      0.0064622000
_diffrn_orient_matrix_UB_31      0.0448525000
_diffrn_orient_matrix_UB_32      -0.0313388000
_diffrn_orient_matrix_UB_33      0.0348992000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            121311
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.073
_diffrn_reflns_theta_min         2.494
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    11.943
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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 yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.183
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         21092
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0299P)²+19.3334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20548
_reflns_number_total             21092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02479a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        10260.41(13)
_cod_database_code               1558284
_manchester_internal_diff_code   RSTL337
_manchester_internal_stl_name    THJB2
_manchester_internal_coll_client JB
_manchester_internal_coll_date   04/03/20
_manchester_internal_process_date 04/03/20
_manchester_internal_process_user AW/JB
_manchester_internal_solution_date 04/03/20
_manchester_internal_solution_user AW/JB
_manchester_internal_refinement_date 04/03/2020
_manchester_internal_refinement_user AW/JB
_manchester_internal_validation_date 04/03/2020
_manchester_internal_validation_user AW/JB
_manchester_internal_archive_date 05/03/2020
_manchester_internal_archive_user AW
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C120H100Th2Si8K4
_chemical_oxdiff_usercomment     jb
_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   0.219
_shelx_estimated_absorpt_t_min   0.156
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37A-C38A \\sim C39A-C38A \\sim C40A-C39A \\sim C33A-C40A \\sim C34A-C33A
\\sim C35A-C34A \\sim C36A-
 C35A \\sim C37A-C36A \\sim C39B-C38B \\sim C37B-C38B \\sim C37B-C36B \\sim
C35B-C36B \\sim C40B-C39B ~
 C35B-C34B \\sim C40B-C33B \\sim C34B-C33B
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C33A, C33B, C34A, C34B, C35A, C35B, C36A, C36B, C37A, C37B, C38A, C38B, C39A,
 C39B, C40A, C40B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=
 Sof(H36B)=Sof(C37B)=Sof(H37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=Sof(H39B)=
 Sof(C40B)=Sof(H40B)=1-FVAR(1)
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=
 Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=
 Sof(C40A)=Sof(H40A)=FVAR(1)
5.a Me refined with riding coordinates:
 C79(H79A,H79B,H79C)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C33A(H33A), C33B(H33B), C34A(H34A), C34B(H34B), C35A(H35A),
 C35B(H35B), C36A(H36A), C36B(H36B), C37A(H37A), C37B(H37B), C38A(H38A),
 C38B(H38B), C39A(H39A), C39B(H39B), C40A(H40A), C40B(H40B), C67(H67), C68(H68),
  C69(H69), C70(H70), C71(H71), C74(H74), C75(H75), C76(H76), C77(H77),
 C78(H78), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C95(H95), C96(H96),
  C97(H97), C98(H98), C99(H99), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92)
5.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C72(H72A,H72B,
 H72C), C93(H93A,H93B,H93C), C86(H86A,H86B,H86C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.076
_oxdiff_exptl_absorpt_empirical_full_min 0.655
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.43097(2) 0.69901(2) 0.57690(2) 0.01560(3) Uani 1 1 d . . . . .
K1 K 0.34921(3) 0.63641(6) 0.45859(2) 0.02473(12) Uani 1 1 d . . . . .
Si1 Si 0.60006(3) 0.78990(7) 0.58135(2) 0.01889(14) Uani 1 1 d . . . . .
C1 C 0.53825(11) 0.7725(2) 0.59821(7) 0.0177(5) Uani 1 1 d . . . . .
Th2 Th 0.09562(2) 0.68570(2) 0.41129(2) 0.01610(3) Uani 1 1 d . . . . .
K2 K 0.29023(3) 0.57930(7) 0.65498(2) 0.03079(14) Uani 1 1 d . . . . .
Si2 Si 0.56583(3) 0.54178(7) 0.64171(2) 0.01806(14) Uani 1 1 d . . . . .
C2 C 0.53165(12) 0.6906(2) 0.62604(7) 0.0171(5) Uani 1 1 d . . . . .
K3 K 0.22300(2) 0.96345(5) 0.34769(2) 0.02166(11) Uani 1 1 d . . . . .
Si3 Si 0.49674(3) 0.82255(7) 0.68220(2) 0.01996(15) Uani 1 1 d . . . . .
C3 C 0.49823(11) 0.7853(2) 0.63744(7) 0.0181(5) Uani 1 1 d . . . . .
K4 K 0.21038(3) 0.45566(6) 0.50431(2) 0.02465(12) Uani 1 1 d . . . . .
Si4 Si 0.48609(4) 1.03180(7) 0.60270(2) 0.02315(16) Uani 1 1 d . . . . .
C4 C 0.50486(11) 0.8684(2) 0.60981(7) 0.0175(5) Uani 1 1 d . . . . .
Si5 Si -0.01045(3) 0.89017(8) 0.43892(2) 0.02426(16) Uani 1 1 d . . . . .
C5 C -0.00729(11) 0.7779(3) 0.40512(7) 0.0192(5) Uani 1 1 d . . . . .
Si6 Si -0.07191(3) 0.54382(8) 0.40600(2) 0.02787(18) Uani 1 1 d . . . . .
C6 C -0.02040(11) 0.6505(3) 0.39516(7) 0.0194(5) Uani 1 1 d . . . . .
Si7 Si -0.01607(3) 0.57654(7) 0.32300(2) 0.01880(14) Uani 1 1 d . . . . .
C7 C -0.00518(12) 0.6685(2) 0.36293(7) 0.0173(5) Uani 1 1 d . . . . .
Si8 Si -0.01550(3) 0.92971(7) 0.34268(2) 0.02193(15) Uani 1 1 d . . . . .
C8 C 0.00861(11) 0.8002(2) 0.37253(7) 0.0167(5) Uani 1 1 d . . . . .
C9 C 0.43831(13) 0.7943(3) 0.51279(7) 0.0234(6) Uani 1 1 d . . . . .
H9 H 0.460394 0.858073 0.507136 0.028 Uiso 1 1 calc R . . . .
C10 C 0.46585(12) 0.6793(3) 0.51533(7) 0.0229(6) Uani 1 1 d . . . . .
H10 H 0.501184 0.684472 0.510075 0.027 Uiso 1 1 calc R . . . .
C11 C 0.45394(12) 0.5586(3) 0.52374(7) 0.0223(6) Uani 1 1 d . . . . .
H11 H 0.484643 0.503573 0.525091 0.027 Uiso 1 1 calc R . . . .
C12 C 0.40649(13) 0.5015(3) 0.53059(7) 0.0230(6) Uani 1 1 d . . . . .
H12 H 0.412617 0.417002 0.535962 0.028 Uiso 1 1 calc R . . . .
C13 C 0.35224(12) 0.5424(3) 0.53118(7) 0.0231(6) Uani 1 1 d . . . . .
H13 H 0.328808 0.477402 0.534746 0.028 Uiso 1 1 calc R . . . .
C14 C 0.32420(12) 0.6561(3) 0.52779(7) 0.0238(6) Uani 1 1 d . . . . .
H14 H 0.286425 0.648705 0.529562 0.029 Uiso 1 1 calc R . . . .
C15 C 0.33807(13) 0.7792(3) 0.52237(7) 0.0240(6) Uani 1 1 d . . . . .
H15 H 0.308416 0.835043 0.522699 0.029 Uiso 1 1 calc R . . . .
C16 C 0.38616(13) 0.8373(3) 0.51660(7) 0.0245(6) Uani 1 1 d . . . . .
H16 H 0.382514 0.923849 0.514934 0.029 Uiso 1 1 calc R . . . .
C17 C 0.38623(12) 0.5941(3) 0.62470(7) 0.0228(6) Uani 1 1 d . . . . .
H17 H 0.425189 0.596551 0.638665 0.027 Uiso 1 1 calc R . . . .
C18 C 0.36096(12) 0.7131(3) 0.61893(7) 0.0222(6) Uani 1 1 d . . . . .
H18 H 0.387245 0.775599 0.629774 0.027 Uiso 1 1 calc R . . . .
C19 C 0.30617(13) 0.7601(3) 0.60092(8) 0.0256(6) Uani 1 1 d . . . . .
H19 H 0.305425 0.846906 0.599748 0.031 Uiso 1 1 calc R . . . .
C20 C 0.25286(13) 0.7070(3) 0.58446(8) 0.0281(6) Uani 1 1 d . . . . .
H20 H 0.223609 0.765966 0.575473 0.034 Uiso 1 1 calc R . . . .
C21 C 0.23266(13) 0.5856(3) 0.57817(8) 0.0291(7) Uani 1 1 d . . . . .
H21 H 0.192381 0.582204 0.567366 0.035 Uiso 1 1 calc R . . . .
C22 C 0.25743(13) 0.4688(3) 0.58395(7) 0.0285(7) Uani 1 1 d . . . . .
H22 H 0.229744 0.405807 0.576239 0.034 Uiso 1 1 calc R . . . .
C23 C 0.31330(14) 0.4216(3) 0.59838(8) 0.0276(6) Uani 1 1 d . . . . .
H23 H 0.314764 0.335012 0.596709 0.033 Uiso 1 1 calc R . . . .
C24 C 0.36732(13) 0.4738(3) 0.61469(7) 0.0246(6) Uani 1 1 d . . . . .
H24 H 0.397588 0.415620 0.620127 0.030 Uiso 1 1 calc R . . . .
C25 C 0.14562(12) 0.7816(3) 0.36323(7) 0.0192(5) Uani 1 1 d . . . . .
H25 H 0.107355 0.764837 0.349568 0.023 Uiso 1 1 calc R . . . .
C26 C 0.14898(12) 0.8792(3) 0.38785(7) 0.0194(5) Uani 1 1 d . . . . .
H26 H 0.112594 0.913868 0.386172 0.023 Uiso 1 1 calc R . . . .
C27 C 0.18612(12) 0.7052(3) 0.35477(7) 0.0207(5) Uani 1 1 d . . . . .
H27 H 0.168538 0.645017 0.337946 0.025 Uiso 1 1 calc R . . . .
C28 C 0.24614(12) 0.6972(3) 0.36532(8) 0.0219(6) Uani 1 1 d . . . . .
H28 H 0.259760 0.633960 0.353663 0.026 Uiso 1 1 calc R . . . .
C29 C 0.29122(12) 0.7617(3) 0.38938(8) 0.0239(6) Uani 1 1 d . . . . .
H29 H 0.328010 0.735737 0.388747 0.029 Uiso 1 1 calc R . . . .
C30 C 0.29446(12) 0.8549(3) 0.41395(8) 0.0245(6) Uani 1 1 d . . . . .
H30 H 0.332924 0.875805 0.426294 0.029 Uiso 1 1 calc R . . . .
C31 C 0.25404(12) 0.9249(3) 0.42466(7) 0.0232(6) Uani 1 1 d . . . . .
H31 H 0.271714 0.977588 0.443603 0.028 Uiso 1 1 calc R . . . .
C32 C 0.19428(12) 0.9350(3) 0.41397(7) 0.0219(5) Uani 1 1 d . . . . .
H32 H 0.180879 0.992866 0.427347 0.026 Uiso 1 1 calc R . . . .
C33A C 0.0942(4) 0.5862(12) 0.4758(3) 0.025(3) Uani 0.469(15) 1 d D U P A 1
H33A H 0.066868 0.592094 0.488273 0.030 Uiso 0.469(15) 1 calc R . P A 1
C33B C 0.0849(4) 0.5281(10) 0.4644(3) 0.027(3) Uani 0.531(15) 1 d D U P A 2
H33B H 0.054507 0.501774 0.472859 0.032 Uiso 0.531(15) 1 calc R . P A 2
C34A C 0.1338(5) 0.6829(10) 0.4840(2) 0.023(3) Uani 0.469(15) 1 d D U P A 1
H34A H 0.126388 0.739663 0.499994 0.028 Uiso 0.469(15) 1 calc R . P A 1
C34B C 0.1120(4) 0.6342(11) 0.4815(2) 0.028(3) Uani 0.531(15) 1 d D U P A 2
H34B H 0.093681 0.666134 0.497365 0.033 Uiso 0.531(15) 1 calc R . P A 2
C35A C 0.1819(5) 0.7134(8) 0.4735(3) 0.022(3) Uani 0.469(15) 1 d D U P A 1
H35A H 0.199637 0.787482 0.483629 0.027 Uiso 0.469(15) 1 calc R . P A 1
C35B C 0.1599(6) 0.7038(7) 0.4805(2) 0.031(3) Uani 0.531(15) 1 d D U P A 2
H35B H 0.166038 0.773744 0.495127 0.037 Uiso 0.531(15) 1 calc R . P A 2
C36A C 0.2099(4) 0.6589(11) 0.4513(3) 0.026(3) Uani 0.469(15) 1 d D U P A 1
H36A H 0.244357 0.700586 0.451939 0.031 Uiso 0.469(15) 1 calc R . P A 1
C36B C 0.2008(4) 0.6916(9) 0.4623(3) 0.033(3) Uani 0.531(15) 1 d D U P A 2
H36B H 0.229967 0.752030 0.468939 0.040 Uiso 0.531(15) 1 calc R . P A 2
C37A C 0.1997(5) 0.5582(12) 0.4285(3) 0.029(3) Uani 0.469(15) 1 d D U P A 1
H37A H 0.229012 0.548307 0.417568 0.034 Uiso 0.469(15) 1 calc R . P A 1
C37B C 0.2090(4) 0.6120(11) 0.4368(3) 0.033(3) Uani 0.531(15) 1 d D U P A 2
H37B H 0.242761 0.631373 0.430774 0.040 Uiso 0.531(15) 1 calc R . P A 2
C38A C 0.1566(6) 0.4687(9) 0.4179(3) 0.031(3) Uani 0.469(15) 1 d D U P A 1
H38A H 0.160482 0.418903 0.399400 0.037 Uiso 0.469(15) 1 calc R . P A 1
C38B C 0.1799(5) 0.5112(11) 0.4180(3) 0.034(3) Uani 0.531(15) 1 d D U P A 2
H38B H 0.197906 0.479883 0.401844 0.041 Uiso 0.531(15) 1 calc R . P A 2
C39A C 0.1088(5) 0.4371(9) 0.4289(3) 0.031(3) Uani 0.469(15) 1 d D U P A 1
H39A H 0.088208 0.369310 0.416428 0.037 Uiso 0.469(15) 1 calc R . P A 1
C39B C 0.1301(5) 0.4462(8) 0.4177(2) 0.029(3) Uani 0.531(15) 1 d D U P A 2
H39B H 0.119949 0.385272 0.400104 0.035 Uiso 0.531(15) 1 calc R . P A 2
C40A C 0.0845(4) 0.4828(11) 0.4540(3) 0.027(3) Uani 0.469(15) 1 d D U P A 1
H40A H 0.054615 0.432038 0.456882 0.032 Uiso 0.469(15) 1 calc R . P A 1
C40B C 0.0917(4) 0.4519(8) 0.4379(3) 0.027(3) Uani 0.531(15) 1 d D U P A 2
H40B H 0.063832 0.388651 0.432197 0.032 Uiso 0.531(15) 1 calc R . P A 2
C41 C 0.62854(13) 0.6407(3) 0.56934(8) 0.0259(6) Uani 1 1 d . . . . .
H41A H 0.600230 0.605211 0.549023 0.039 Uiso 1 1 calc GR . . . .
H41B H 0.635752 0.583688 0.588954 0.039 Uiso 1 1 calc GR . . . .
H41C H 0.664399 0.655977 0.563835 0.039 Uiso 1 1 calc GR . . . .
C42 C 0.66026(12) 0.8628(3) 0.61649(8) 0.0258(6) Uani 1 1 d . . . . .
H42A H 0.694718 0.866863 0.608843 0.039 Uiso 1 1 calc GR . . . .
H42B H 0.668317 0.813716 0.637775 0.039 Uiso 1 1 calc GR . . . .
H42C H 0.649030 0.945635 0.621122 0.039 Uiso 1 1 calc GR . . . .
C43 C 0.58964(13) 0.8881(3) 0.54150(8) 0.0276(6) Uani 1 1 d . . . . .
H43A H 0.568905 0.841413 0.520777 0.041 Uiso 1 1 calc GR . . . .
H43B H 0.627132 0.912829 0.539573 0.041 Uiso 1 1 calc GR . . . .
H43C H 0.567455 0.961042 0.543414 0.041 Uiso 1 1 calc GR . . . .
C44 C 0.64578(12) 0.5568(3) 0.66232(8) 0.0270(6) Uani 1 1 d . . . . .
H44A H 0.663075 0.592283 0.645480 0.041 Uiso 1 1 calc GR . . . .
H44B H 0.662383 0.475799 0.669428 0.041 Uiso 1 1 calc GR . . . .
H44C H 0.653417 0.610114 0.682761 0.041 Uiso 1 1 calc GR . . . .
C45 C 0.55147(13) 0.4308(3) 0.60424(8) 0.0259(6) Uani 1 1 d . . . . .
H45A H 0.512201 0.399497 0.598978 0.039 Uiso 1 1 calc GR . . . .
H45B H 0.578633 0.362532 0.610519 0.039 Uiso 1 1 calc GR . . . .
H45C H 0.556112 0.472707 0.583738 0.039 Uiso 1 1 calc GR . . . .
C46 C 0.54002(13) 0.4646(3) 0.67583(8) 0.0259(6) Uani 1 1 d . . . . .
H46A H 0.552525 0.511728 0.697493 0.039 Uiso 1 1 calc GR . . . .
H46B H 0.556013 0.381818 0.679898 0.039 Uiso 1 1 calc GR . . . .
H46C H 0.498032 0.460074 0.667921 0.039 Uiso 1 1 calc GR . . . .
C47 C 0.57283(13) 0.8585(3) 0.70800(8) 0.0315(7) Uani 1 1 d . . . . .
H47A H 0.597322 0.787874 0.707585 0.047 Uiso 1 1 calc GR . . . .
H47B H 0.574555 0.876976 0.732100 0.047 Uiso 1 1 calc GR . . . .
H47C H 0.586281 0.929518 0.697771 0.047 Uiso 1 1 calc GR . . . .
C48 C 0.46999(15) 0.7024(3) 0.70698(8) 0.0310(7) Uani 1 1 d . . . . .
H48A H 0.429573 0.684760 0.694954 0.047 Uiso 1 1 calc GR . . . .
H48B H 0.473778 0.732264 0.730500 0.047 Uiso 1 1 calc GR . . . .
H48C H 0.492685 0.627556 0.708399 0.047 Uiso 1 1 calc GR . . . .
C49 C 0.45119(14) 0.9577(3) 0.68619(8) 0.0317(7) Uani 1 1 d . . . . .
H49A H 0.461274 1.028360 0.674200 0.048 Uiso 1 1 calc GR . . . .
H49B H 0.458010 0.977546 0.710818 0.048 Uiso 1 1 calc GR . . . .
H49C H 0.410590 0.937620 0.675610 0.048 Uiso 1 1 calc GR . . . .
C50 C 0.53321(17) 1.1272(3) 0.63882(9) 0.0364(8) Uani 1 1 d . . . . .
H50A H 0.537034 1.087278 0.661192 0.055 Uiso 1 1 calc GR . . . .
H50B H 0.516004 1.208300 0.638608 0.055 Uiso 1 1 calc GR . . . .
H50C H 0.571182 1.135721 0.635522 0.055 Uiso 1 1 calc GR . . . .
C51 C 0.49353(17) 1.1024(3) 0.56168(8) 0.0371(8) Uani 1 1 d . . . . .
H51A H 0.534293 1.110701 0.563554 0.056 Uiso 1 1 calc GR . . . .
H51B H 0.475410 1.183308 0.558318 0.056 Uiso 1 1 calc GR . . . .
H51C H 0.474763 1.049914 0.541810 0.056 Uiso 1 1 calc GR . . . .
C52 C 0.40859(15) 1.0547(3) 0.60025(9) 0.0350(7) Uani 1 1 d . . . . .
H52A H 0.384045 1.028614 0.577364 0.053 Uiso 1 1 calc GR . . . .
H52B H 0.401735 1.141477 0.603725 0.053 Uiso 1 1 calc GR . . . .
H52C H 0.399652 1.006008 0.618391 0.053 Uiso 1 1 calc GR . . . .
C53 C -0.07745(15) 0.9862(3) 0.42467(10) 0.0376(8) Uani 1 1 d . . . . .
H53A H -0.077827 1.032452 0.403753 0.056 Uiso 1 1 calc GR . . . .
H53B H -0.078153 1.043236 0.443312 0.056 Uiso 1 1 calc GR . . . .
H53C H -0.111234 0.932951 0.419514 0.056 Uiso 1 1 calc GR . . . .
C54 C 0.05516(14) 0.9901(3) 0.44712(9) 0.0321(7) Uani 1 1 d . . . . .
H54A H 0.087336 0.951474 0.464583 0.048 Uiso 1 1 calc GR . . . .
H54B H 0.047274 1.070245 0.455625 0.048 Uiso 1 1 calc GR . . . .
H54C H 0.064967 1.000625 0.425415 0.048 Uiso 1 1 calc GR . . . .
C55 C -0.00834(16) 0.8286(3) 0.48296(9) 0.0365(8) Uani 1 1 d . . . . .
H55A H -0.047563 0.813795 0.483636 0.055 Uiso 1 1 calc GR . . . .
H55B H 0.010374 0.888291 0.500931 0.055 Uiso 1 1 calc GR . . . .
H55C H 0.013278 0.751690 0.487235 0.055 Uiso 1 1 calc GR . . . .
C56 C -0.13992(13) 0.5523(4) 0.36875(8) 0.0342(7) Uani 1 1 d . . . . .
H56A H -0.171072 0.512560 0.375390 0.051 Uiso 1 1 calc GR . . . .
H56B H -0.134377 0.510447 0.348471 0.051 Uiso 1 1 calc GR . . . .
H56C H -0.149801 0.638165 0.362944 0.051 Uiso 1 1 calc GR . . . .
C57 C -0.09055(18) 0.5980(5) 0.44538(9) 0.0551(13) Uani 1 1 d . . . . .
H57A H -0.056438 0.593845 0.465739 0.083 Uiso 1 1 calc GR . . . .
H57B H -0.120740 0.545780 0.449178 0.083 Uiso 1 1 calc GR . . . .
H57C H -0.104221 0.682704 0.441818 0.083 Uiso 1 1 calc GR . . . .
C58 C -0.05445(17) 0.3773(4) 0.41398(11) 0.0512(11) Uani 1 1 d . . . . .
H58A H -0.032483 0.349346 0.398650 0.077 Uiso 1 1 calc GR . . . .
H58B H -0.090099 0.330102 0.409171 0.077 Uiso 1 1 calc GR . . . .
H58C H -0.031635 0.365254 0.438291 0.077 Uiso 1 1 calc GR . . . .
C59 C -0.08262(12) 0.6216(3) 0.28739(7) 0.0277(6) Uani 1 1 d . . . . .
H59A H -0.115584 0.621826 0.296515 0.041 Uiso 1 1 calc GR . . . .
H59B H -0.089405 0.562898 0.268197 0.041 Uiso 1 1 calc GR . . . .
H59C H -0.077499 0.703628 0.278921 0.041 Uiso 1 1 calc GR . . . .
C60 C -0.02301(14) 0.4095(3) 0.33207(9) 0.0309(7) Uani 1 1 d . . . . .
H60A H 0.011237 0.382336 0.350323 0.046 Uiso 1 1 calc GR . . . .
H60B H -0.026854 0.362163 0.310821 0.046 Uiso 1 1 calc GR . . . .
H60C H -0.057017 0.396759 0.339784 0.046 Uiso 1 1 calc GR . . . .
C61 C 0.04444(13) 0.5855(3) 0.30327(8) 0.0278(6) Uani 1 1 d . . . . .
H61A H 0.052654 0.671444 0.299705 0.042 Uiso 1 1 calc GR . . . .
H61B H 0.033537 0.542710 0.280865 0.042 Uiso 1 1 calc GR . . . .
H61C H 0.078710 0.546976 0.318951 0.042 Uiso 1 1 calc GR . . . .
C62 C -0.09637(14) 0.9299(3) 0.32632(9) 0.0356(7) Uani 1 1 d . . . . .
H62A H -0.109736 0.855517 0.312729 0.053 Uiso 1 1 calc GR . . . .
H62B H -0.109582 1.001902 0.311597 0.053 Uiso 1 1 calc GR . . . .
H62C H -0.111813 0.932419 0.346139 0.053 Uiso 1 1 calc GR . . . .
C63 C 0.01193(14) 0.9239(3) 0.30362(8) 0.0280(6) Uani 1 1 d . . . . .
H63A H 0.053957 0.926440 0.311355 0.042 Uiso 1 1 calc GR . . . .
H63B H -0.002908 0.994329 0.288534 0.042 Uiso 1 1 calc GR . . . .
H63C H -0.001018 0.848088 0.290678 0.042 Uiso 1 1 calc GR . . . .
C64 C 0.00556(16) 1.0862(3) 0.36205(9) 0.0351(7) Uani 1 1 d . . . . .
H64A H -0.009893 1.098462 0.381625 0.053 Uiso 1 1 calc GR . . . .
H64B H -0.009964 1.148850 0.344311 0.053 Uiso 1 1 calc GR . . . .
H64C H 0.047485 1.092705 0.370264 0.053 Uiso 1 1 calc GR . . . .
C65 C 0.1877(3) 0.6381(7) 0.72913(18) 0.104(3) Uani 1 1 d . . . . .
H65A H 0.158514 0.686707 0.735350 0.156 Uiso 1 1 calc GR . . . .
H65B H 0.215598 0.607140 0.750335 0.156 Uiso 1 1 calc GR . . . .
H65C H 0.169318 0.569112 0.714472 0.156 Uiso 1 1 calc GR . . . .
C66 C 0.2174(2) 0.7156(5) 0.70987(15) 0.0708(17) Uani 1 1 d . . . . .
C67 C 0.18797(18) 0.7642(5) 0.67650(14) 0.0618(14) Uani 1 1 d . . . . .
H67 H 0.148545 0.745309 0.666267 0.074 Uiso 1 1 calc R . . . .
C68 C 0.2151(2) 0.8373(5) 0.65891(15) 0.0674(14) Uani 1 1 d . . . . .
H68 H 0.194509 0.868180 0.636629 0.081 Uiso 1 1 calc R . . . .
C69 C 0.2714(2) 0.8662(5) 0.67306(14) 0.0641(13) Uani 1 1 d . . . . .
H69 H 0.290218 0.916709 0.660637 0.077 Uiso 1 1 calc R . . . .
C70 C 0.30082(19) 0.8226(4) 0.70508(12) 0.0548(12) Uani 1 1 d . . . . .
H70 H 0.339991 0.844608 0.714814 0.066 Uiso 1 1 calc R . . . .
C71 C 0.2759(2) 0.7484(5) 0.72370(12) 0.0611(13) Uani 1 1 d . . . . .
H71 H 0.297759 0.718810 0.745874 0.073 Uiso 1 1 calc R . . . .
C72 C 0.2625(4) 0.1998(6) 0.6597(2) 0.108(3) Uani 1 1 d . . . . .
H72A H 0.232903 0.167380 0.669247 0.163 Uiso 1 1 calc GR . . . .
H72B H 0.285537 0.132053 0.655148 0.163 Uiso 1 1 calc GR . . . .
H72C H 0.244241 0.243506 0.638006 0.163 Uiso 1 1 calc GR . . . .
C73 C 0.3001(2) 0.2850(4) 0.68517(12) 0.0571(11) Uani 1 1 d . . . . .
C74 C 0.2793(3) 0.3547(5) 0.70705(13) 0.0678(13) Uani 1 1 d . . . . .
H74 H 0.240030 0.346068 0.705771 0.081 Uiso 1 1 calc R . . . .
C75 C 0.3118(3) 0.4357(6) 0.73051(13) 0.0778(16) Uani 1 1 d . . . . .
H75 H 0.296019 0.480381 0.745679 0.093 Uiso 1 1 calc R . . . .
C76 C 0.3676(2) 0.4504(6) 0.73154(13) 0.0776(17) Uani 1 1 d . . . . .
H76 H 0.390210 0.507934 0.747552 0.093 Uiso 1 1 calc R . . . .
C77 C 0.3925(2) 0.3883(6) 0.71120(14) 0.0751(16) Uani 1 1 d . . . . .
H77 H 0.431562 0.401840 0.712523 0.090 Uiso 1 1 calc R . . . .
C78 C 0.3575(3) 0.2989(7) 0.68689(16) 0.090(2) Uani 1 1 d . . . . .
H78 H 0.373656 0.251113 0.672501 0.108 Uiso 1 1 calc R . . . .
C79 C 0.23743(18) 0.1042(4) 0.56711(11) 0.0500(10) Uani 1 1 d . . . . .
H79A H 0.198571 0.078963 0.566350 0.075 Uiso 1 1 calc R . . . .
H79B H 0.263582 0.034436 0.573960 0.075 Uiso 1 1 calc R . . . .
H79C H 0.250206 0.170434 0.584076 0.075 Uiso 1 1 calc R . . . .
C80 C 0.23730(14) 0.1485(3) 0.53168(10) 0.0343(7) Uani 1 1 d . . . . .
C81 C 0.28727(14) 0.1898(3) 0.52570(10) 0.0329(7) Uani 1 1 d . . . . .
H81 H 0.321845 0.191669 0.544442 0.040 Uiso 1 1 calc R . . . .
C82 C 0.28794(15) 0.2283(3) 0.49293(9) 0.0338(7) Uani 1 1 d . . . . .
H82 H 0.322680 0.255664 0.489375 0.041 Uiso 1 1 calc R . . . .
C83 C 0.23749(16) 0.2266(3) 0.46540(9) 0.0378(8) Uani 1 1 d . . . . .
H83 H 0.237569 0.251841 0.442856 0.045 Uiso 1 1 calc R . . . .
C84 C 0.18718(16) 0.1877(3) 0.47110(10) 0.0396(9) Uani 1 1 d . . . . .
H84 H 0.152489 0.187489 0.452432 0.048 Uiso 1 1 calc R . . . .
C85 C 0.18696(15) 0.1491(3) 0.50390(10) 0.0379(8) Uani 1 1 d . . . . .
H85 H 0.152063 0.122766 0.507439 0.045 Uiso 1 1 calc R . . . .
C93 C 0.32166(17) 0.7872(4) 0.29870(10) 0.0427(9) Uani 1 1 d . . . . .
H93A H 0.354991 0.828730 0.295094 0.064 Uiso 1 1 calc GR . . . .
H93B H 0.315157 0.709669 0.285902 0.064 Uiso 1 1 calc GR . . . .
H93C H 0.328795 0.771062 0.323567 0.064 Uiso 1 1 calc GR . . . .
C94 C 0.26954(14) 0.8673(3) 0.28573(7) 0.0278(6) Uani 1 1 d . . . . .
C95 C 0.27502(15) 0.9948(3) 0.28443(8) 0.0330(7) Uani 1 1 d . . . . .
H95 H 0.312157 1.030612 0.290690 0.040 Uiso 1 1 calc R . . . .
C96 C 0.22733(17) 1.0688(3) 0.27419(8) 0.0369(8) Uani 1 1 d . . . . .
H96 H 0.231836 1.155019 0.273453 0.044 Uiso 1 1 calc R . . . .
C97 C 0.17299(16) 1.0186(4) 0.26500(8) 0.0406(8) Uani 1 1 d . . . . .
H97 H 0.140196 1.070120 0.258018 0.049 Uiso 1 1 calc R . . . .
C98 C 0.16647(15) 0.8926(4) 0.26599(9) 0.0388(8) Uani 1 1 d . . . . .
H98 H 0.129194 0.857409 0.259695 0.047 Uiso 1 1 calc R . . . .
C99 C 0.21473(15) 0.8180(3) 0.27625(8) 0.0305(7) Uani 1 1 d . . . . .
H99 H 0.210082 0.731815 0.276771 0.037 Uiso 1 1 calc R . . . .
C86 C 0.05028(17) 0.2728(4) 0.25567(11) 0.0524(11) Uani 1 1 d . . . . .
H86A H 0.044251 0.185699 0.249997 0.079 Uiso 1 1 calc GR . . . .
H86B H 0.055090 0.317062 0.235560 0.079 Uiso 1 1 calc GR . . . .
H86C H 0.016997 0.305563 0.261557 0.079 Uiso 1 1 calc GR . . . .
C87 C 0.10334(14) 0.2885(3) 0.28625(9) 0.0334(7) Uani 1 1 d . . . . .
C88 C 0.10956(17) 0.2238(3) 0.31698(10) 0.0394(8) Uani 1 1 d . . . . .
H88 H 0.080179 0.169393 0.318674 0.047 Uiso 1 1 calc R . . . .
C89 C 0.15880(19) 0.2385(4) 0.34534(10) 0.0466(9) Uani 1 1 d . . . . .
H89 H 0.162887 0.193754 0.366161 0.056 Uiso 1 1 calc R . . . .
C90 C 0.20162(17) 0.3182(4) 0.34308(11) 0.0468(10) Uani 1 1 d . . . . .
H90 H 0.235029 0.328684 0.362341 0.056 Uiso 1 1 calc R . . . .
C91 C 0.19550(15) 0.3821(3) 0.31281(11) 0.0414(8) Uani 1 1 d . . . . .
H91 H 0.224927 0.436469 0.311185 0.050 Uiso 1 1 calc R . . . .
C92 C 0.14706(15) 0.3679(3) 0.28478(9) 0.0343(7) Uani 1 1 d . . . . .
H92 H 0.143478 0.413200 0.264099 0.041 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 0.0181 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'
K K 0.3868 1.0657 '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'
Th Th -4.1491 12.3296 '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
-9 1 -16 0.0983
9 -1 16 0.0983
13 3 -17 0.1085
-13 -3 17 0.1085
-9 6 11 0.0914
9 -6 -11 0.0914
-3 4 22 0.1179
3 -4 -22 0.1179
14 -2 -17 0.0996
4 7 0 0.1117
-2 -7 2 0.1303
-2 -2 25 0.1029
13 1 -20 0.0944
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
C1 Th1 C2 32.53(8) . . ?
C1 Th1 C3 46.61(8) . . ?
C1 Th1 C4 32.73(8) . . ?
C1 Th1 C11 90.52(8) . . ?
C1 Th1 C12 116.56(9) . . ?
C1 Th1 C13 145.12(9) . . ?
C1 Th1 C14 155.33(8) . . ?
C1 Th1 C15 131.23(9) . . ?
C1 Th1 C16 102.24(8) . . ?
C1 Th1 C17 117.88(8) . . ?
C1 Th1 C18 121.69(8) . . ?
C2 Th1 C3 32.12(8) . . ?
C2 Th1 C11 101.34(8) . . ?
C2 Th1 C12 115.82(8) . . ?
C2 Th1 C13 140.03(8) . . ?
C2 Th1 C14 168.16(9) . . ?
C2 Th1 C15 162.23(9) . . ?
C2 Th1 C16 134.56(8) . . ?
C2 Th1 C17 86.36(8) . . ?
C2 Th1 C18 98.67(8) . . ?
C3 Th1 C11 132.59(8) . . ?
C3 Th1 C12 146.23(8) . . ?
C3 Th1 C13 157.88(8) . . ?
C3 Th1 C14 153.12(9) . . ?
C3 Th1 C15 137.91(9) . . ?
C3 Th1 C16 125.25(8) . . ?
C3 Th1 C17 76.77(8) . . ?
C3 Th1 C18 75.16(8) . . ?
C4 Th1 C2 46.44(8) . . ?
C4 Th1 C3 32.35(8) . . ?
C4 Th1 C11 119.96(8) . . ?
C4 Th1 C12 148.31(8) . . ?
C4 Th1 C13 169.77(8) . . ?
C4 Th1 C14 145.27(9) . . ?
C4 Th1 C15 116.58(9) . . ?
C4 Th1 C16 95.08(8) . . ?
C4 Th1 C17 107.24(8) . . ?
C4 Th1 C18 96.26(8) . . ?
C12 Th1 C11 29.13(8) . . ?
C12 Th1 C13 29.02(9) . . ?
C12 Th1 C14 55.38(9) . . ?
C13 Th1 C11 54.86(8) . . ?
C14 Th1 C11 74.19(8) . . ?
C14 Th1 C13 28.99(9) . . ?
C15 Th1 C11 82.69(8) . . ?
C15 Th1 C12 75.86(9) . . ?
C15 Th1 C13 55.84(9) . . ?
C15 Th1 C14 29.45(9) . . ?
C15 Th1 C16 29.38(9) . . ?
C16 Th1 C11 75.49(9) . . ?
C16 Th1 C12 83.54(8) . . ?
C16 Th1 C13 75.29(8) . . ?
C16 Th1 C14 55.68(9) . . ?
C17 Th1 C11 121.22(9) . . ?
C17 Th1 C12 95.48(9) . . ?
C17 Th1 C13 82.36(8) . . ?
C17 Th1 C14 86.76(8) . . ?
C17 Th1 C15 106.52(9) . . ?
C17 Th1 C16 134.79(9) . . ?
C17 Th1 C18 30.19(9) . . ?
C18 Th1 C11 143.05(9) . . ?
C18 Th1 C12 113.93(9) . . ?
C18 Th1 C13 90.45(8) . . ?
C18 Th1 C14 79.92(8) . . ?
C18 Th1 C15 87.59(9) . . ?
C18 Th1 C16 110.59(9) . . ?
C9 K1 K4 112.97(6) . . ?
C9 K1 C10 26.31(8) . . ?
C9 K1 C11 49.25(8) . . ?
C9 K1 C12 65.89(7) . . ?
C9 K1 C16 26.09(8) . . ?
C9 K1 C41 126.29(8) . 3_666 ?
C10 K1 K4 112.41(6) . . ?
C10 K1 C11 25.92(8) . . ?
C10 K1 C12 48.92(8) . . ?
C10 K1 C16 49.49(8) . . ?
C10 K1 C41 100.32(8) . 3_666 ?
C11 K1 K4 93.44(6) . . ?
C11 K1 C41 82.16(7) . 3_666 ?
C12 K1 K4 67.90(5) . . ?
C12 K1 C11 25.67(7) . . ?
C12 K1 C41 79.33(7) . 3_666 ?
C13 K1 K4 46.35(5) . . ?
C13 K1 C9 72.82(7) . . ?
C13 K1 C10 66.14(7) . . ?
C13 K1 C11 48.92(7) . . ?
C13 K1 C12 25.88(8) . . ?
C13 K1 C15 50.30(8) . . ?
C13 K1 C16 66.79(8) . . ?
C13 K1 C41 93.30(8) . 3_666 ?
C14 K1 K4 46.34(6) . . ?
C14 K1 C9 66.79(8) . . ?
C14 K1 C10 72.89(8) . . ?
C14 K1 C11 66.08(8) . . ?
C14 K1 C12 49.43(8) . . ?
C14 K1 C13 26.56(8) . . ?
C14 K1 C15 26.81(8) . . ?
C14 K1 C16 50.06(8) . . ?
C14 K1 C29 129.95(8) . . ?
C14 K1 C30 108.25(9) . . ?
C14 K1 C41 118.20(8) . 3_666 ?
C15 K1 K4 68.68(6) . . ?
C15 K1 C9 49.56(8) . . ?
C15 K1 C10 66.50(8) . . ?
C15 K1 C11 72.42(7) . . ?
C15 K1 C12 66.39(8) . . ?
C15 K1 C16 26.26(8) . . ?
C15 K1 C41 143.57(8) . 3_666 ?
C16 K1 K4 94.70(6) . . ?
C16 K1 C11 65.89(7) . . ?
C16 K1 C12 72.24(8) . . ?
C16 K1 C41 148.05(8) . 3_666 ?
C29 K1 K4 110.56(6) . . ?
C29 K1 C9 115.47(8) . . ?
C29 K1 C10 132.68(8) . . ?
C29 K1 C11 155.91(8) . . ?
C29 K1 C12 178.39(8) . . ?
C29 K1 C13 152.99(8) . . ?
C29 K1 C15 113.68(8) . . ?
C29 K1 C16 108.57(8) . . ?
C29 K1 C41 100.23(8) . 3_666 ?
C30 K1 K4 108.46(6) . . ?
C30 K1 C9 94.09(8) . . ?
C30 K1 C10 117.37(8) . . ?
C30 K1 C11 142.97(8) . . ?
C30 K1 C12 153.78(8) . . ?
C30 K1 C13 134.70(9) . . ?
C30 K1 C15 87.86(8) . . ?
C30 K1 C16 82.46(8) . . ?
C30 K1 C29 26.67(8) . . ?
C30 K1 C41 126.88(8) . 3_666 ?
C41 K1 K4 87.73(5) 3_666 . ?
C1 Si1 C41 114.22(13) . . ?
C1 Si1 C42 107.93(13) . . ?
C1 Si1 C43 117.16(13) . . ?
C42 Si1 C41 106.99(14) . . ?
C43 Si1 C41 103.85(14) . . ?
C43 Si1 C42 106.00(14) . . ?
Si1 C1 Th1 139.34(13) . . ?
C2 C1 Th1 74.86(15) . . ?
C2 C1 Si1 129.0(2) . . ?
C2 C1 C4 89.7(2) . . ?
C4 C1 Th1 74.38(14) . . ?
C4 C1 Si1 129.1(2) . . ?
C5 Th2 C6 31.34(8) . . ?
C5 Th2 C7 46.49(8) . . ?
C5 Th2 C35A 119.2(3) . . ?
C5 Th2 C35B 107.7(3) . . ?
C5 Th2 C36B 134.8(3) . . ?
C5 Th2 C37B 163.8(3) . . ?
C5 Th2 C38A 143.3(3) . . ?
C5 Th2 C38B 158.6(3) . . ?
C5 Th2 C39B 129.0(3) . . ?
C5 Th2 C40B 104.2(2) . . ?
C6 Th2 C35A 133.2(3) . . ?
C6 Th2 C35B 119.0(3) . . ?
C6 Th2 C36B 147.5(3) . . ?
C6 Th2 C37B 153.7(2) . . ?
C6 Th2 C38A 113.0(3) . . ?
C6 Th2 C38B 128.0(3) . . ?
C6 Th2 C40B 79.1(2) . . ?
C7 Th2 C6 31.54(8) . . ?
C7 Th2 C35A 164.2(3) . . ?
C7 Th2 C35B 150.3(3) . . ?
C7 Th2 C36B 177.2(2) . . ?
C7 Th2 C37B 149.1(3) . . ?
C7 Th2 C38A 111.4(3) . . ?
C7 Th2 C38B 121.6(3) . . ?
C7 Th2 C39B 101.1(2) . . ?
C7 Th2 C40B 94.99(19) . . ?
C8 Th2 C5 33.34(8) . . ?
C8 Th2 C6 46.50(8) . . ?
C8 Th2 C7 33.50(8) . . ?
C8 Th2 C35A 140.2(2) . . ?
C8 Th2 C35B 134.3(2) . . ?
C8 Th2 C36B 149.2(2) . . ?
C8 Th2 C37B 157.7(2) . . ?
C8 Th2 C38A 143.4(2) . . ?
C8 Th2 C38B 149.0(2) . . ?
C8 Th2 C39B 134.6(2) . . ?
C8 Th2 C40B 124.5(2) . . ?
C35A Th2 C38A 76.4(3) . . ?
C35B Th2 C36B 29.50(14) . . ?
C35B Th2 C37B 56.2(2) . . ?
C35B Th2 C40B 75.6(2) . . ?
C36B Th2 C37B 29.39(14) . . ?
C36B Th2 C40B 82.3(3) . . ?
C37B Th2 C40B 74.7(3) . . ?
C38B Th2 C35B 76.6(2) . . ?
C38B Th2 C36B 56.2(2) . . ?
C38B Th2 C37B 29.42(14) . . ?
C38B Th2 C40B 55.9(2) . . ?
C39B Th2 C6 98.9(3) . . ?
C39B Th2 C35B 84.7(2) . . ?
C39B Th2 C36B 76.2(3) . . ?
C39B Th2 C37B 56.1(2) . . ?
C39B Th2 C38B 29.64(14) . . ?
C39B Th2 C40B 29.69(14) . . ?
C17 K2 C18 27.96(8) . . ?
C17 K2 C19 51.90(8) . . ?
C17 K2 C20 69.12(8) . . ?
C17 K2 C21 75.96(8) . . ?
C17 K2 C22 69.21(8) . . ?
C17 K2 C23 51.22(8) . . ?
C17 K2 C24 27.11(8) . . ?
C17 K2 C69 102.72(12) . . ?
C17 K2 C70 106.35(10) . . ?
C17 K2 C74 122.00(12) . . ?
C17 K2 C75 118.42(13) . . ?
C18 K2 C19 27.19(8) . . ?
C18 K2 C20 51.09(8) . . ?
C18 K2 C21 69.11(8) . . ?
C18 K2 C22 75.98(8) . . ?
C18 K2 C23 69.22(8) . . ?
C18 K2 C24 51.81(8) . . ?
C18 K2 C69 77.15(12) . . ?
C18 K2 C70 87.23(10) . . ?
C18 K2 C74 148.54(12) . . ?
C18 K2 C75 136.70(12) . . ?
C19 K2 C24 68.56(8) . . ?
C19 K2 C69 66.17(12) . . ?
C19 K2 C70 84.92(11) . . ?
C19 K2 C74 171.93(12) . . ?
C19 K2 C75 160.15(12) . . ?
C20 K2 C19 26.51(8) . . ?
C20 K2 C24 74.81(8) . . ?
C20 K2 C69 75.34(12) . . ?
C20 K2 C70 98.51(11) . . ?
C20 K2 C74 151.19(12) . . ?
C20 K2 C75 172.11(12) . . ?
C21 K2 C19 50.78(8) . . ?
C21 K2 C20 27.00(9) . . ?
C21 K2 C23 51.18(9) . . ?
C21 K2 C24 68.47(8) . . ?
C21 K2 C69 98.85(12) . . ?
C21 K2 C70 122.71(12) . . ?
C21 K2 C74 125.00(12) . . ?
C21 K2 C75 148.71(13) . . ?
C22 K2 C19 68.44(8) . . ?
C22 K2 C20 51.13(9) . . ?
C22 K2 C21 27.11(9) . . ?
C22 K2 C23 27.06(9) . . ?
C22 K2 C24 50.93(8) . . ?
C22 K2 C69 125.71(12) . . ?
C22 K2 C70 149.43(12) . . ?
C22 K2 C74 105.05(12) . . ?
C22 K2 C75 127.60(14) . . ?
C23 K2 C19 74.93(8) . . ?
C23 K2 C20 68.40(9) . . ?
C23 K2 C24 26.69(8) . . ?
C23 K2 C69 140.99(12) . . ?
C23 K2 C70 156.39(10) . . ?
C23 K2 C74 97.11(12) . . ?
C23 K2 C75 113.86(14) . . ?
C24 K2 C69 128.86(12) . . ?
C24 K2 C70 132.88(10) . . ?
C24 K2 C74 103.75(12) . . ?
C24 K2 C75 110.73(13) . . ?
C69 K2 C70 23.86(13) . . ?
C69 K2 C74 121.85(15) . . ?
C69 K2 C75 104.04(16) . . ?
C70 K2 C75 81.88(15) . . ?
C74 K2 C70 102.56(14) . . ?
C74 K2 C75 23.78(14) . . ?
C2 Si2 C44 112.07(13) . . ?
C2 Si2 C45 109.58(13) . . ?
C2 Si2 C46 115.39(13) . . ?
C45 Si2 C44 109.18(14) . . ?
C46 Si2 C44 104.31(14) . . ?
C46 Si2 C45 105.96(14) . . ?
C1 C2 Th1 72.61(15) . . ?
C1 C2 Si2 130.5(2) . . ?
Si2 C2 Th1 120.48(12) . . ?
C3 C2 Th1 74.48(15) . . ?
C3 C2 C1 90.4(2) . . ?
C3 C2 Si2 138.3(2) . . ?
C25 K3 C27 27.48(8) . . ?
C25 K3 C28 51.87(8) . . ?
C25 K3 C29 70.39(8) . . ?
C25 K3 C30 77.32(8) . . ?
C25 K3 C31 70.35(8) . . ?
C25 K3 C32 52.98(8) . . ?
C25 K3 C94 110.14(8) . . ?
C25 K3 C95 132.78(8) . . ?
C25 K3 C96 129.85(9) . . ?
C25 K3 C99 89.11(8) . . ?
C26 K3 C25 28.53(7) . . ?
C26 K3 C27 52.85(8) . . ?
C26 K3 C28 70.55(8) . . ?
C26 K3 C29 77.71(8) . . ?
C26 K3 C30 70.70(8) . . ?
C26 K3 C31 52.21(8) . . ?
C26 K3 C32 27.84(8) . . ?
C26 K3 C94 138.65(8) . . ?
C26 K3 C95 160.05(8) . . ?
C26 K3 C96 145.43(9) . . ?
C26 K3 C99 117.00(8) . . ?
C27 K3 C28 26.98(8) . . ?
C27 K3 C94 87.28(8) . . ?
C27 K3 C95 112.32(8) . . ?
C27 K3 C96 121.25(8) . . ?
C27 K3 C99 71.50(8) . . ?
C28 K3 C94 77.42(8) . . ?
C28 K3 C95 101.61(9) . . ?
C28 K3 C96 120.63(8) . . ?
C28 K3 C99 72.12(8) . . ?
C29 K3 C27 51.73(8) . . ?
C29 K3 C28 27.45(8) . . ?
C29 K3 C30 27.43(8) . . ?
C29 K3 C31 51.91(8) . . ?
C29 K3 C32 69.94(8) . . ?
C29 K3 C94 85.85(8) . . ?
C29 K3 C95 104.02(9) . . ?
C29 K3 C96 128.46(9) . . ?
C29 K3 C99 90.79(9) . . ?
C30 K3 C27 69.57(8) . . ?
C30 K3 C28 51.83(8) . . ?
C30 K3 C31 27.46(8) . . ?
C30 K3 C32 51.91(8) . . ?
C30 K3 C94 108.60(8) . . ?
C30 K3 C95 119.65(9) . . ?
C30 K3 C96 143.27(9) . . ?
C30 K3 C99 117.84(9) . . ?
C31 K3 C27 76.09(8) . . ?
C31 K3 C28 69.38(8) . . ?
C31 K3 C94 136.05(8) . . ?
C31 K3 C95 143.63(9) . . ?
C31 K3 C96 159.80(9) . . ?
C31 K3 C99 141.28(9) . . ?
C32 K3 C27 70.02(8) . . ?
C32 K3 C28 76.41(8) . . ?
C32 K3 C31 27.09(8) . . ?
C32 K3 C94 153.76(8) . . ?
C32 K3 C95 170.65(9) . . ?
C32 K3 C96 161.48(9) . . ?
C32 K3 C99 141.04(8) . . ?
C94 K3 C99 24.81(8) . . ?
C95 K3 C94 25.30(9) . . ?
C95 K3 C96 24.84(9) . . ?
C95 K3 C99 43.67(9) . . ?
C96 K3 C94 44.22(8) . . ?
C96 K3 C99 50.71(9) . . ?
C3 Si3 C47 106.21(13) . . ?
C3 Si3 C48 118.20(13) . . ?
C3 Si3 C49 115.94(13) . . ?
C47 Si3 C48 107.18(15) . . ?
C47 Si3 C49 107.46(16) . . ?
C48 Si3 C49 101.20(15) . . ?
C2 C3 Th1 73.40(15) . . ?
C2 C3 Si3 129.0(2) . . ?
C2 C3 C4 90.1(2) . . ?
Si3 C3 Th1 141.02(13) . . ?
C4 C3 Th1 72.91(14) . . ?
C4 C3 Si3 129.2(2) . . ?
C22 K4 C33A 112.5(2) . . ?
C22 K4 C33B 122.1(2) . . ?
C22 K4 C35A 110.4(2) . . ?
C22 K4 C36A 127.8(3) . . ?
C22 K4 C37A 151.9(3) . . ?
C22 K4 C40A 131.0(3) . . ?
C22 K4 C83 119.46(10) . . ?
C33A K4 C36A 66.1(2) . . ?
C33A K4 C37A 71.2(2) . . ?
C33A K4 C40A 26.11(13) . . ?
C33A K4 C83 119.6(3) . . ?
C33B K4 C83 105.6(3) . . ?
C34A K4 C22 104.39(18) . . ?
C34A K4 C33A 26.38(12) . . ?
C34A K4 C35A 26.44(12) . . ?
C34A K4 C36A 49.91(19) . . ?
C34A K4 C37A 65.9(2) . . ?
C34A K4 C40A 49.63(19) . . ?
C34A K4 C83 135.84(18) . . ?
C34B K4 C22 107.65(17) . . ?
C34B K4 C33B 26.53(12) . . ?
C34B K4 C36B 50.44(19) . . ?
C34B K4 C83 129.3(2) . . ?
C35A K4 C33A 49.61(19) . . ?
C35A K4 C36A 26.49(12) . . ?
C35A K4 C37A 49.28(19) . . ?
C35A K4 C40A 66.1(2) . . ?
C35A K4 C83 126.0(2) . . ?
C35B K4 C22 106.28(17) . . ?
C35B K4 C33B 50.20(18) . . ?
C35B K4 C34B 26.97(13) . . ?
C35B K4 C36B 26.85(12) . . ?
C35B K4 C83 133.48(19) . . ?
C36A K4 C37A 25.89(13) . . ?
C36A K4 C40A 71.7(3) . . ?
C36A K4 C83 100.8(3) . . ?
C36B K4 C22 118.8(2) . . ?
C36B K4 C33B 66.3(2) . . ?
C36B K4 C83 113.0(3) . . ?
C40A K4 C37A 64.3(2) . . ?
C83 K4 C37A 76.7(2) . . ?
C83 K4 C40A 93.7(3) . . ?
C4 Si4 C50 110.53(14) . . ?
C4 Si4 C51 116.65(14) . . ?
C4 Si4 C52 109.65(14) . . ?
C50 Si4 C51 104.79(16) . . ?
C50 Si4 C52 109.90(17) . . ?
C51 Si4 C52 105.02(17) . . ?
C1 C4 Th1 72.90(14) . . ?
C1 C4 Si4 140.2(2) . . ?
C3 C4 Th1 74.75(14) . . ?
C3 C4 C1 89.9(2) . . ?
C3 C4 Si4 129.2(2) . . ?
Si4 C4 Th1 119.89(12) . . ?
C5 Si5 C53 111.62(14) . . ?
C5 Si5 C54 107.01(13) . . ?
C5 Si5 C55 117.44(15) . . ?
C53 Si5 C54 110.25(16) . . ?
C53 Si5 C55 105.24(17) . . ?
C55 Si5 C54 105.04(16) . . ?
Si5 C5 Th2 115.47(12) . . ?
C6 C5 Th2 77.68(15) . . ?
C6 C5 Si5 141.4(2) . . ?
C6 C5 C8 90.4(2) . . ?
C8 C5 Th2 69.91(14) . . ?
C8 C5 Si5 128.1(2) . . ?
C6 Si6 C56 106.27(14) . . ?
C6 Si6 C57 110.70(15) . . ?
C6 Si6 C58 120.89(16) . . ?
C57 Si6 C56 106.28(18) . . ?
C57 Si6 C58 105.2(2) . . ?
C58 Si6 C56 106.62(17) . . ?
C5 C6 Th2 70.97(15) . . ?
C5 C6 Si6 130.0(2) . . ?
C5 C6 C7 91.3(2) . . ?
Si6 C6 Th2 139.17(13) . . ?
C7 C6 Th2 70.91(15) . . ?
C7 C6 Si6 131.3(2) . . ?
C7 Si7 C59 112.82(13) . . ?
C7 Si7 C60 110.92(14) . . ?
C7 Si7 C61 114.42(13) . . ?
C60 Si7 C59 107.14(15) . . ?
C61 Si7 C59 105.84(14) . . ?
C61 Si7 C60 105.12(15) . . ?
C6 C7 Th2 77.55(15) . . ?
C6 C7 Si7 133.6(2) . . ?
C6 C7 C8 89.8(2) . . ?
Si7 C7 Th2 122.63(13) . . ?
C8 C7 Th2 69.84(14) . . ?
C8 C7 Si7 135.1(2) . . ?
C8 Si8 C62 109.09(14) . . ?
C8 Si8 C63 113.34(13) . . ?
C8 Si8 C64 115.68(14) . . ?
C62 Si8 C63 107.73(15) . . ?
C62 Si8 C64 105.73(16) . . ?
C64 Si8 C63 104.72(15) . . ?
C5 C8 Th2 76.76(15) . . ?
C5 C8 C7 88.4(2) . . ?
C5 C8 Si8 125.7(2) . . ?
C7 C8 Th2 76.67(15) . . ?
C7 C8 Si8 124.50(19) . . ?
Si8 C8 Th2 145.34(14) . . ?
Th1 C9 K1 102.38(9) . . ?
Th1 C9 H9 133.0 . . ?
K1 C9 H9 124.6 . . ?
C10 C9 Th1 76.49(16) . . ?
C10 C9 K1 77.02(16) . . ?
C10 C9 H9 112.2 . . ?
C16 C9 Th1 73.65(16) . . ?
C16 C9 K1 78.21(16) . . ?
C16 C9 H9 112.2 . . ?
C16 C9 C10 135.6(3) . . ?
Th1 C10 K1 101.76(9) . . ?
Th1 C10 H10 135.6 . . ?
K1 C10 H10 122.6 . . ?
C9 C10 Th1 74.78(16) . . ?
C9 C10 K1 76.67(16) . . ?
C9 C10 H10 112.0 . . ?
C11 C10 Th1 74.14(16) . . ?
C11 C10 K1 80.01(16) . . ?
C11 C10 C9 136.0(3) . . ?
C11 C10 H10 112.0 . . ?
Th1 C11 K1 100.79(8) . . ?
Th1 C11 H11 129.3 . . ?
K1 C11 H11 129.9 . . ?
C10 C11 Th1 77.08(16) . . ?
C10 C11 K1 74.06(16) . . ?
C10 C11 H11 112.9 . . ?
C10 C11 C12 134.2(3) . . ?
C12 C11 Th1 74.43(16) . . ?
C12 C11 K1 77.02(16) . . ?
C12 C11 H11 112.9 . . ?
Th1 C12 K1 101.45(9) . . ?
Th1 C12 H12 127.6 . . ?
K1 C12 H12 130.9 . . ?
C11 C12 Th1 76.44(16) . . ?
C11 C12 K1 77.31(16) . . ?
C11 C12 H12 113.0 . . ?
C13 C12 Th1 75.98(16) . . ?
C13 C12 K1 73.03(16) . . ?
C13 C12 C11 134.0(3) . . ?
C13 C12 H12 113.0 . . ?
Th1 C13 K1 103.69(9) . . ?
Th1 C13 K4 143.27(11) . . ?
Th1 C13 H13 133.0 . . ?
K1 C13 K4 93.28(7) . . ?
K1 C13 H13 123.3 . . ?
K4 C13 H13 41.0 . . ?
C12 C13 Th1 75.00(16) . . ?
C12 C13 K1 81.09(16) . . ?
C12 C13 K4 140.6(2) . . ?
C12 C13 H13 112.2 . . ?
C14 C13 Th1 75.15(16) . . ?
C14 C13 K1 74.94(16) . . ?
C14 C13 K4 78.31(16) . . ?
C14 C13 C12 135.6(3) . . ?
C14 C13 H13 112.2 . . ?
Th1 C14 K1 105.07(9) . . ?
Th1 C14 K4 143.64(11) . . ?
Th1 C14 H14 132.9 . . ?
K1 C14 K4 94.04(7) . . ?
K1 C14 H14 122.0 . . ?
K4 C14 H14 40.9 . . ?
C13 C14 Th1 75.85(15) . . ?
C13 C14 K1 78.50(17) . . ?
C13 C14 K4 78.14(16) . . ?
C13 C14 H14 111.9 . . ?
C13 C14 C15 136.1(3) . . ?
C15 C14 Th1 74.66(16) . . ?
C15 C14 K1 78.65(16) . . ?
C15 C14 K4 140.4(2) . . ?
C15 C14 H14 111.9 . . ?
Th1 C15 K1 104.09(9) . . ?
Th1 C15 H15 129.5 . . ?
K1 C15 H15 126.4 . . ?
C14 C15 Th1 75.89(16) . . ?
C14 C15 K1 74.53(16) . . ?
C14 C15 H15 112.8 . . ?
C16 C15 Th1 75.54(16) . . ?
C16 C15 K1 78.81(17) . . ?
C16 C15 C14 134.3(3) . . ?
C16 C15 H15 112.8 . . ?
Th1 C16 K1 102.70(9) . . ?
Th1 C16 H16 127.2 . . ?
K1 C16 H16 130.1 . . ?
C9 C16 Th1 77.39(16) . . ?
C9 C16 K1 75.70(16) . . ?
C9 C16 C15 133.7(3) . . ?
C9 C16 H16 113.2 . . ?
C15 C16 Th1 75.09(16) . . ?
C15 C16 K1 74.94(16) . . ?
C15 C16 H16 113.2 . . ?
Th1 C17 K2 147.98(11) . . ?
Th1 C17 H17 82.2 . . ?
K2 C17 H17 122.4 . . ?
C18 C17 Th1 75.40(16) . . ?
C18 C17 K2 76.08(16) . . ?
C18 C17 H17 112.3 . . ?
C24 C17 Th1 110.76(19) . . ?
C24 C17 K2 80.48(17) . . ?
C24 C17 H17 112.3 . . ?
C24 C17 C18 135.4(3) . . ?
Th1 C18 K2 146.99(12) . . ?
Th1 C18 H18 82.2 . . ?
K2 C18 H18 122.9 . . ?
C17 C18 Th1 74.41(16) . . ?
C17 C18 K2 75.96(16) . . ?
C17 C18 H18 112.3 . . ?
C19 C18 Th1 111.85(19) . . ?
C19 C18 K2 80.17(17) . . ?
C19 C18 C17 135.3(3) . . ?
C19 C18 H18 112.3 . . ?
K2 C19 H19 132.7 . . ?
C18 C19 K2 72.65(17) . . ?
C18 C19 H19 112.9 . . ?
C20 C19 K2 76.72(18) . . ?
C20 C19 C18 134.1(3) . . ?
C20 C19 H19 112.9 . . ?
K2 C20 H20 130.3 . . ?
C19 C20 K2 76.77(18) . . ?
C19 C20 H20 112.7 . . ?
C19 C20 C21 134.5(3) . . ?
C21 C20 K2 74.25(18) . . ?
C21 C20 H20 112.7 . . ?
K2 C21 K4 148.19(13) . . ?
K2 C21 H21 125.1 . . ?
K4 C21 H21 72.0 . . ?
C20 C21 K2 78.75(17) . . ?
C20 C21 K4 122.6(2) . . ?
C20 C21 H21 112.2 . . ?
C22 C21 K2 76.18(17) . . ?
C22 C21 K4 72.23(17) . . ?
C22 C21 C20 135.7(3) . . ?
C22 C21 H21 112.2 . . ?
K2 C22 K4 158.36(13) . . ?
K2 C22 H22 124.6 . . ?
K4 C22 H22 67.5 . . ?
C21 C22 K2 76.70(17) . . ?
C21 C22 K4 82.00(17) . . ?
C21 C22 H22 112.1 . . ?
C21 C22 C23 135.9(3) . . ?
C23 C22 K2 78.69(17) . . ?
C23 C22 K4 115.3(2) . . ?
C23 C22 H22 112.1 . . ?
K2 C23 H23 129.5 . . ?
C22 C23 K2 74.26(18) . . ?
C22 C23 H23 112.8 . . ?
C24 C23 K2 77.19(18) . . ?
C24 C23 C22 134.4(3) . . ?
C24 C23 H23 112.8 . . ?
K2 C24 H24 133.7 . . ?
C17 C24 K2 72.41(17) . . ?
C17 C24 H24 113.1 . . ?
C23 C24 K2 76.13(18) . . ?
C23 C24 C17 133.8(3) . . ?
C23 C24 H24 113.1 . . ?
Th2 C25 K3 147.91(11) . . ?
Th2 C25 H25 76.7 . . ?
K3 C25 H25 126.3 . . ?
C26 C25 Th2 75.33(15) . . ?
C26 C25 K3 74.82(15) . . ?
C26 C25 H25 112.6 . . ?
C27 C25 Th2 115.48(18) . . ?
C27 C25 K3 78.84(16) . . ?
C27 C25 H25 112.6 . . ?
C27 C25 C26 134.7(3) . . ?
Th2 C26 K3 149.02(11) . . ?
Th2 C26 H26 78.7 . . ?
K3 C26 H26 123.9 . . ?
C25 C26 Th2 74.71(15) . . ?
C25 C26 K3 76.65(15) . . ?
C25 C26 H26 112.8 . . ?
C32 C26 Th2 114.50(18) . . ?
C32 C26 K3 78.45(16) . . ?
C32 C26 C25 134.5(3) . . ?
C32 C26 H26 112.8 . . ?
K3 C27 H27 131.9 . . ?
C25 C27 K3 73.68(16) . . ?
C25 C27 H27 112.4 . . ?
C28 C27 K3 76.77(16) . . ?
C28 C27 C25 135.1(3) . . ?
C28 C27 H27 112.4 . . ?
K3 C28 H28 131.0 . . ?
C27 C28 K3 76.25(16) . . ?
C27 C28 H28 112.6 . . ?
C27 C28 C29 134.8(3) . . ?
C29 C28 K3 74.53(16) . . ?
C29 C28 H28 112.6 . . ?
K1 C29 H29 72.9 . . ?
K3 C29 K1 151.78(11) . . ?
K3 C29 H29 125.7 . . ?
C28 C29 K1 117.09(19) . . ?
C28 C29 K3 78.01(16) . . ?
C28 C29 H29 112.4 . . ?
C30 C29 K1 76.61(17) . . ?
C30 C29 K3 76.34(17) . . ?
C30 C29 C28 135.3(3) . . ?
C30 C29 H29 112.4 . . ?
K1 C30 H30 71.9 . . ?
K3 C30 K1 151.77(11) . . ?
K3 C30 H30 126.8 . . ?
C29 C30 K1 76.72(17) . . ?
C29 C30 K3 76.22(17) . . ?
C29 C30 H30 112.4 . . ?
C29 C30 C31 135.2(3) . . ?
C31 C30 K1 117.85(19) . . ?
C31 C30 K3 77.38(16) . . ?
C31 C30 H30 112.4 . . ?
K3 C31 H31 131.3 . . ?
C30 C31 K3 75.16(16) . . ?
C30 C31 H31 112.4 . . ?
C32 C31 K3 75.64(16) . . ?
C32 C31 C30 135.1(3) . . ?
C32 C31 H31 112.4 . . ?
K3 C32 H32 130.8 . . ?
C26 C32 K3 73.71(15) . . ?
C26 C32 H32 112.5 . . ?
C31 C32 K3 77.27(16) . . ?
C31 C32 C26 135.0(3) . . ?
C31 C32 H32 112.5 . . ?
Th2 C33A K4 105.0(3) . . ?
Th2 C33A H33A 131.5 . . ?
K4 C33A H33A 123.4 . . ?
C34A C33A Th2 74.3(6) . . ?
C34A C33A K4 76.6(5) . . ?
C34A C33A H33A 111.7 . . ?
C34A C33A C40A 136.7(9) . . ?
C40A C33A Th2 77.4(6) . . ?
C40A C33A K4 79.9(6) . . ?
C40A C33A H33A 111.7 . . ?
Th2 C33B K4 104.3(2) . . ?
Th2 C33B H33B 135.9 . . ?
K4 C33B H33B 119.5 . . ?
C34B C33B Th2 74.4(5) . . ?
C34B C33B K4 73.1(5) . . ?
C34B C33B H33B 112.2 . . ?
C40B C33B Th2 74.1(5) . . ?
C40B C33B K4 85.3(5) . . ?
C40B C33B H33B 112.2 . . ?
C40B C33B C34B 135.7(8) . . ?
Th2 C34A K4 105.9(3) . . ?
Th2 C34A H34A 129.2 . . ?
K4 C34A H34A 124.9 . . ?
C33A C34A Th2 76.8(6) . . ?
C33A C34A K4 77.0(6) . . ?
C33A C34A H34A 113.2 . . ?
C33A C34A C35A 133.5(9) . . ?
C35A C34A Th2 74.3(5) . . ?
C35A C34A K4 76.9(5) . . ?
C35A C34A H34A 113.2 . . ?
Th2 C34B K4 107.4(2) . . ?
Th2 C34B H34B 130.9 . . ?
K4 C34B H34B 121.7 . . ?
C33B C34B Th2 76.5(5) . . ?
C33B C34B K4 80.3(5) . . ?
C33B C34B H34B 112.6 . . ?
C35B C34B Th2 74.4(5) . . ?
C35B C34B K4 76.4(4) . . ?
C35B C34B C33B 134.8(7) . . ?
C35B C34B H34B 112.6 . . ?
Th2 C35A K4 106.5(3) . . ?
Th2 C35A H35A 127.4 . . ?
K4 C35A H35A 126.0 . . ?
C34A C35A Th2 76.5(5) . . ?
C34A C35A K4 76.6(5) . . ?
C34A C35A H35A 112.8 . . ?
C34A C35A C36A 134.4(9) . . ?
C36A C35A Th2 76.2(6) . . ?
C36A C35A K4 77.0(6) . . ?
C36A C35A H35A 112.8 . . ?
Th2 C35B K4 108.1(2) . . ?
Th2 C35B H35B 128.3 . . ?
K4 C35B H35B 123.6 . . ?
C34B C35B Th2 76.3(5) . . ?
C34B C35B K4 76.6(4) . . ?
C34B C35B H35B 113.2 . . ?
C34B C35B C36B 133.5(7) . . ?
C36B C35B Th2 75.3(5) . . ?
C36B C35B K4 78.1(5) . . ?
C36B C35B H35B 113.2 . . ?
Th2 C36A K4 105.8(3) . . ?
Th2 C36A H36A 133.6 . . ?
K4 C36A H36A 120.5 . . ?
C35A C36A Th2 74.4(6) . . ?
C35A C36A K4 76.5(6) . . ?
C35A C36A H36A 111.9 . . ?
C37A C36A Th2 75.7(6) . . ?
C37A C36A K4 81.5(6) . . ?
C37A C36A C35A 136.1(10) . . ?
C37A C36A H36A 111.9 . . ?
Th2 C36B K4 107.0(3) . . ?
Th2 C36B H36B 132.6 . . ?
K4 C36B H36B 120.3 . . ?
C35B C36B Th2 75.2(5) . . ?
C35B C36B K4 75.0(5) . . ?
C35B C36B H36B 112.1 . . ?
C37B C36B Th2 75.3(5) . . ?
C37B C36B K4 83.1(6) . . ?
C37B C36B C35B 135.8(8) . . ?
C37B C36B H36B 112.1 . . ?
Th2 C37A K4 102.7(3) . . ?
Th2 C37A H37A 134.1 . . ?
K4 C37A H37A 123.0 . . ?
C36A C37A Th2 75.1(6) . . ?
C36A C37A K4 72.6(6) . . ?
C36A C37A H37A 112.4 . . ?
C38A C37A Th2 74.2(6) . . ?
C38A C37A K4 83.4(6) . . ?
C38A C37A C36A 135.3(9) . . ?
C38A C37A H37A 112.4 . . ?
Th2 C37B K4 103.0(3) . . ?
Th2 C37B H37B 133.5 . . ?
K4 C37B H37B 123.1 . . ?
C36B C37B Th2 75.3(5) . . ?
C36B C37B K4 71.1(5) . . ?
C36B C37B H37B 112.0 . . ?
C38B C37B Th2 74.9(5) . . ?
C38B C37B K4 85.1(6) . . ?
C38B C37B C36B 136.1(9) . . ?
C38B C37B H37B 112.0 . . ?
Th2 C38A K4 99.8(3) . . ?
Th2 C38A H38A 126.3 . . ?
K4 C38A H38A 133.9 . . ?
C37A C38A Th2 76.5(6) . . ?
C37A C38A K4 71.8(6) . . ?
C37A C38A H38A 113.1 . . ?
C37A C38A C39A 133.7(9) . . ?
C39A C38A Th2 76.6(6) . . ?
C39A C38A K4 76.5(6) . . ?
C39A C38A H38A 113.1 . . ?
Th2 C38B K4 98.8(3) . . ?
Th2 C38B H38B 131.8 . . ?
K4 C38B H38B 129.3 . . ?
C37B C38B Th2 75.7(5) . . ?
C37B C38B K4 70.5(5) . . ?
C37B C38B H38B 112.9 . . ?
C37B C38B C39B 134.2(9) . . ?
C39B C38B Th2 74.3(5) . . ?
C39B C38B K4 80.9(6) . . ?
C39B C38B H38B 112.9 . . ?
Th2 C39A K4 99.8(3) . . ?
Th2 C39A H39A 128.3 . . ?
K4 C39A H39A 131.8 . . ?
C38A C39A Th2 74.1(5) . . ?
C38A C39A K4 79.0(6) . . ?
C38A C39A H39A 112.6 . . ?
C38A C39A C40A 134.9(9) . . ?
C40A C39A Th2 78.3(6) . . ?
C40A C39A K4 71.3(5) . . ?
C40A C39A H39A 112.6 . . ?
Th2 C39B K4 97.6(2) . . ?
Th2 C39B H39B 126.6 . . ?
K4 C39B H39B 135.8 . . ?
C38B C39B Th2 76.1(5) . . ?
C38B C39B K4 75.4(6) . . ?
C38B C39B H39B 113.0 . . ?
C38B C39B C40B 133.9(9) . . ?
C40B C39B Th2 77.0(5) . . ?
C40B C39B K4 72.0(5) . . ?
C40B C39B H39B 113.0 . . ?
Th2 C40A K4 102.1(3) . . ?
Th2 C40A H40A 137.6 . . ?
K4 C40A H40A 120.3 . . ?
C33A C40A Th2 74.0(6) . . ?
C33A C40A K4 73.9(6) . . ?
C33A C40A C39A 134.7(10) . . ?
C33A C40A H40A 112.7 . . ?
C39A C40A Th2 72.9(6) . . ?
C39A C40A K4 83.6(6) . . ?
C39A C40A H40A 112.7 . . ?
Th2 C40B K4 100.3(3) . . ?
Th2 C40B H40B 132.8 . . ?
K4 C40B H40B 126.7 . . ?
C33B C40B Th2 76.9(5) . . ?
C33B C40B K4 69.7(5) . . ?
C33B C40B C39B 135.6(8) . . ?
C33B C40B H40B 112.2 . . ?
C39B C40B Th2 73.4(5) . . ?
C39B C40B K4 84.0(6) . . ?
C39B C40B H40B 112.2 . . ?
K1 C41 H41A 60.2 3_666 . ?
K1 C41 H41B 71.7 3_666 . ?
K1 C41 H41C 80.3 3_666 . ?
Si1 C41 K1 168.40(14) . 3_666 ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 K3 158.34(14) . 3_676 ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
K3 C42 H42A 54.0 3_676 . ?
K3 C42 H42B 90.6 3_676 . ?
K3 C42 H42C 69.3 3_676 . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si3 C49 H49A 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si4 C50 H50A 109.5 . . ?
Si4 C50 H50B 109.5 . . ?
Si4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si4 C51 H51A 109.5 . . ?
Si4 C51 H51B 109.5 . . ?
Si4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si5 C55 H55A 109.5 . . ?
Si5 C55 H55B 109.5 . . ?
Si5 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si6 C58 H58A 109.5 . . ?
Si6 C58 H58B 109.5 . . ?
Si6 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si7 C59 H59A 109.5 . . ?
Si7 C59 H59B 109.5 . . ?
Si7 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si7 C60 H60A 109.5 . . ?
Si7 C60 H60B 109.5 . . ?
Si7 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si7 C61 H61A 109.5 . . ?
Si7 C61 H61B 109.5 . . ?
Si7 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si8 C62 H62A 109.5 . . ?
Si8 C62 H62B 109.5 . . ?
Si8 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si8 C63 H63A 109.5 . . ?
Si8 C63 H63B 109.5 . . ?
Si8 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si8 C64 H64A 109.5 . . ?
Si8 C64 H64B 109.5 . . ?
Si8 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
C67 C66 C65 121.4(5) . . ?
C71 C66 C65 122.3(6) . . ?
C71 C66 C67 116.3(5) . . ?
K2 C67 H67 118.1 . . ?
C66 C67 K2 79.8(3) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 K2 73.6(3) . . ?
C68 C67 C66 121.5(4) . . ?
C68 C67 H67 119.3 . . ?
K2 C68 H68 113.1 . . ?
C67 C68 K2 83.8(3) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 K2 73.7(3) . . ?
C69 C68 C67 120.4(6) . . ?
C69 C68 H68 119.8 . . ?
K2 C69 H69 108.4 . . ?
C68 C69 K2 82.9(3) . . ?
C68 C69 H69 120.1 . . ?
C68 C69 C70 119.8(6) . . ?
C70 C69 K2 78.9(3) . . ?
C70 C69 H69 120.1 . . ?
K2 C70 H70 109.9 . . ?
C69 C70 K2 77.3(3) . . ?
C69 C70 H70 118.9 . . ?
C69 C70 C71 122.2(5) . . ?
C71 C70 K2 83.7(3) . . ?
C71 C70 H70 118.9 . . ?
K2 C71 H71 114.3 . . ?
C66 C71 K2 83.1(2) . . ?
C66 C71 H71 120.1 . . ?
C70 C71 K2 73.0(2) . . ?
C70 C71 C66 119.8(5) . . ?
C70 C71 H71 120.1 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
C72 C73 K2 112.4(3) . . ?
C74 C73 K2 72.9(3) . . ?
C74 C73 C72 121.4(6) . . ?
C74 C73 C78 117.9(6) . . ?
C78 C73 K2 83.0(3) . . ?
C78 C73 C72 120.6(6) . . ?
K2 C74 H74 108.2 . . ?
C73 C74 K2 83.6(3) . . ?
C73 C74 H74 118.1 . . ?
C75 C74 K2 79.4(3) . . ?
C75 C74 C73 123.7(6) . . ?
C75 C74 H74 118.1 . . ?
K2 C75 H75 111.2 . . ?
C74 C75 K2 76.8(3) . . ?
C74 C75 H75 121.0 . . ?
C76 C75 K2 81.7(3) . . ?
C76 C75 C74 118.0(6) . . ?
C76 C75 H75 121.0 . . ?
K2 C76 H76 113.2 . . ?
C75 C76 K2 75.0(3) . . ?
C75 C76 H76 118.2 . . ?
C77 C76 K2 83.5(3) . . ?
C77 C76 C75 123.7(6) . . ?
C77 C76 H76 118.2 . . ?
K2 C77 H77 116.9 . . ?
C76 C77 K2 74.2(3) . . ?
C76 C77 H77 121.2 . . ?
C76 C77 C78 117.6(6) . . ?
C78 C77 K2 78.7(3) . . ?
C78 C77 H77 121.2 . . ?
K2 C78 H78 119.2 . . ?
C73 C78 K2 74.0(3) . . ?
C73 C78 C77 119.0(6) . . ?
C73 C78 H78 120.5 . . ?
C77 C78 K2 77.3(4) . . ?
C77 C78 H78 120.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
C79 C80 K4 123.3(3) . . ?
C81 C80 K4 74.26(19) . . ?
C81 C80 C79 121.1(3) . . ?
C81 C80 C85 118.0(3) . . ?
C85 C80 K4 73.0(2) . . ?
C85 C80 C79 120.9(3) . . ?
K4 C81 H81 118.1 . . ?
C80 C81 K4 82.79(19) . . ?
C80 C81 H81 119.2 . . ?
C80 C81 C82 121.6(3) . . ?
C82 C81 K4 70.46(19) . . ?
C82 C81 H81 119.2 . . ?
K4 C82 H82 111.5 . . ?
C81 C82 K4 85.7(2) . . ?
C81 C82 H82 120.2 . . ?
C83 C82 K4 72.95(19) . . ?
C83 C82 C81 119.6(3) . . ?
C83 C82 H82 120.2 . . ?
K4 C83 H83 107.9 . . ?
C82 C83 K4 81.9(2) . . ?
C82 C83 H83 120.3 . . ?
C84 C83 K4 80.2(2) . . ?
C84 C83 C82 119.5(4) . . ?
C84 C83 H83 120.3 . . ?
K4 C84 H84 109.8 . . ?
C83 C84 K4 74.54(19) . . ?
C83 C84 H84 119.7 . . ?
C83 C84 C85 120.5(3) . . ?
C85 C84 K4 86.0(2) . . ?
C85 C84 H84 119.7 . . ?
K4 C85 H85 117.1 . . ?
C80 C85 K4 83.9(2) . . ?
C80 C85 H85 119.6 . . ?
C84 C85 K4 69.90(19) . . ?
C84 C85 C80 120.8(3) . . ?
C84 C85 H85 119.6 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
C93 C94 K3 112.3(2) . . ?
C95 C94 K3 76.36(18) . . ?
C95 C94 C93 120.7(3) . . ?
C99 C94 K3 78.72(18) . . ?
C99 C94 C93 121.1(3) . . ?
C99 C94 C95 118.1(3) . . ?
K3 C95 H95 114.1 . . ?
C94 C95 K3 78.33(18) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 K3 78.38(19) . . ?
C96 C95 C94 120.9(3) . . ?
C96 C95 H95 119.6 . . ?
K3 C96 H96 114.9 . . ?
C95 C96 K3 76.77(18) . . ?
C95 C96 H96 119.8 . . ?
C95 C96 C97 120.5(3) . . ?
C97 C96 K3 79.1(2) . . ?
C97 C96 H96 119.8 . . ?
K3 C97 H97 116.1 . . ?
C96 C97 K3 76.21(19) . . ?
C96 C97 H97 120.1 . . ?
C96 C97 C98 119.7(3) . . ?
C98 C97 K3 78.3(2) . . ?
C98 C97 H97 120.1 . . ?
K3 C98 H98 116.7 . . ?
C97 C98 K3 77.04(19) . . ?
C97 C98 H98 120.2 . . ?
C97 C98 C99 119.7(3) . . ?
C99 C98 K3 76.91(18) . . ?
C99 C98 H98 120.2 . . ?
K3 C99 H99 116.3 . . ?
C94 C99 K3 76.47(17) . . ?
C94 C99 C98 121.2(3) . . ?
C94 C99 H99 119.4 . . ?
C98 C99 K3 78.39(19) . . ?
C98 C99 H99 119.4 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
C88 C87 C86 120.5(4) . . ?
C92 C87 C86 121.3(4) . . ?
C92 C87 C88 118.2(3) . . ?
C87 C88 H88 119.8 . . ?
C87 C88 C89 120.4(4) . . ?
C89 C88 H88 119.8 . . ?
K3 C89 H89 65.9 1_545 . ?
C88 C89 K3 101.5(2) . 1_545 ?
C88 C89 H89 120.0 . . ?
C90 C89 K3 102.0(2) . 1_545 ?
C90 C89 C88 120.0(4) . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.2 . . ?
C91 C90 C89 119.6(4) . . ?
C91 C90 H90 120.2 . . ?
C90 C91 H91 119.7 . . ?
C90 C91 C92 120.6(4) . . ?
C92 C91 H91 119.7 . . ?
C87 C92 H92 119.4 . . ?
C91 C92 C87 121.1(3) . . ?
C91 C92 H92 119.4 . . ?
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
Th1 C1 2.627(3) . ?
Th1 C2 2.658(3) . ?
Th1 C3 2.672(3) . ?
Th1 C4 2.647(3) . ?
Th1 C11 2.824(3) . ?
Th1 C12 2.798(3) . ?
Th1 C13 2.811(3) . ?
Th1 C14 2.802(3) . ?
Th1 C15 2.786(3) . ?
Th1 C16 2.792(3) . ?
Th1 C17 2.734(3) . ?
Th1 C18 2.747(3) . ?
K1 K4 4.7464(9) . ?
K1 C9 3.105(3) . ?
K1 C10 3.109(3) . ?
K1 C11 3.184(3) . ?
K1 C12 3.181(3) . ?
K1 C13 3.079(3) . ?
K1 C14 3.035(3) . ?
K1 C15 3.087(3) . ?
K1 C16 3.136(3) . ?
K1 C29 3.048(3) . ?
K1 C30 3.047(3) . ?
K1 C41 3.331(3) 3_666 ?
Si1 C1 1.841(3) . ?
Si1 C41 1.891(3) . ?
Si1 C42 1.886(3) . ?
Si1 C43 1.884(3) . ?
C1 C2 1.481(4) . ?
C1 C4 1.486(4) . ?
Th2 C5 2.650(3) . ?
Th2 C6 2.739(3) . ?
Th2 C7 2.650(3) . ?
Th2 C8 2.557(3) . ?
Th2 C35A 2.767(9) . ?
Th2 C35B 2.767(8) . ?
Th2 C36B 2.769(9) . ?
Th2 C37B 2.770(9) . ?
Th2 C38A 2.770(9) . ?
Th2 C38B 2.760(8) . ?
Th2 C39B 2.737(8) . ?
Th2 C40B 2.783(8) . ?
K2 C17 2.953(3) . ?
K2 C18 2.955(3) . ?
K2 C19 3.050(3) . ?
K2 C20 3.050(3) . ?
K2 C21 2.993(3) . ?
K2 C22 2.986(3) . ?
K2 C23 3.042(3) . ?
K2 C24 3.055(3) . ?
K2 C69 3.282(5) . ?
K2 C70 3.301(4) . ?
K2 C74 3.291(5) . ?
K2 C75 3.323(5) . ?
Si2 C2 1.850(3) . ?
Si2 C44 1.887(3) . ?
Si2 C45 1.886(3) . ?
Si2 C46 1.875(3) . ?
C2 C3 1.474(4) . ?
K3 C25 2.936(3) . ?
K3 C26 2.913(3) . ?
K3 C27 3.002(3) . ?
K3 C28 3.008(3) . ?
K3 C29 2.964(3) . ?
K3 C30 2.965(3) . ?
K3 C31 2.993(3) . ?
K3 C32 2.973(3) . ?
K3 C94 3.213(3) . ?
K3 C95 3.188(3) . ?
K3 C96 3.208(3) . ?
K3 C99 3.240(3) . ?
Si3 C3 1.859(3) . ?
Si3 C47 1.880(3) . ?
Si3 C48 1.881(3) . ?
Si3 C49 1.885(3) . ?
C3 C4 1.482(4) . ?
K4 C22 3.071(3) . ?
K4 C33A 3.075(9) . ?
K4 C33B 3.108(9) . ?
K4 C34A 3.069(8) . ?
K4 C34B 3.017(8) . ?
K4 C35A 3.073(9) . ?
K4 C35B 3.014(8) . ?
K4 C36A 3.078(10) . ?
K4 C36B 3.054(9) . ?
K4 C37A 3.191(11) . ?
K4 C40A 3.151(10) . ?
K4 C83 3.128(3) . ?
Si4 C4 1.845(3) . ?
Si4 C50 1.878(3) . ?
Si4 C51 1.881(3) . ?
Si4 C52 1.882(4) . ?
Si5 C5 1.851(3) . ?
Si5 C53 1.883(3) . ?
Si5 C54 1.885(3) . ?
Si5 C55 1.884(4) . ?
C5 C6 1.458(4) . ?
C5 C8 1.496(4) . ?
Si6 C6 1.860(3) . ?
Si6 C56 1.879(3) . ?
Si6 C57 1.872(4) . ?
Si6 C58 1.875(4) . ?
C6 C7 1.467(4) . ?
Si7 C7 1.847(3) . ?
Si7 C59 1.884(3) . ?
Si7 C60 1.879(3) . ?
Si7 C61 1.879(3) . ?
C7 C8 1.503(4) . ?
Si8 C8 1.836(3) . ?
Si8 C62 1.886(3) . ?
Si8 C63 1.887(3) . ?
Si8 C64 1.887(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.414(4) . ?
C9 C16 1.409(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.413(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.414(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.405(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.420(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.414(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.427(4) . ?
C17 C24 1.412(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.414(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.412(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.411(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.407(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.441(4) . ?
C25 C27 1.412(4) . ?
C26 H26 0.9500 . ?
C26 C32 1.417(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.402(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.418(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.406(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.415(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.397(4) . ?
C32 H32 0.9500 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.402(6) . ?
C33A C40A 1.408(6) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.409(6) . ?
C33B C40B 1.401(6) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.405(6) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.406(6) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.409(6) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.409(6) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.409(6) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.405(6) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.408(6) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.404(6) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.408(6) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.406(6) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.410(6) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.415(6) . ?
C40A H40A 0.9500 . ?
C40B H40B 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
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 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C66 1.477(8) . ?
C66 C67 1.424(8) . ?
C66 C71 1.415(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.364(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.360(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.361(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.365(7) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C73 1.482(8) . ?
C73 C74 1.371(8) . ?
C73 C78 1.391(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.363(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.361(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.342(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.465(9) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C80 1.506(5) . ?
C80 C81 1.388(5) . ?
C80 C85 1.393(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.390(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.390(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.382(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.389(6) . ?
C85 H85 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C94 1.504(5) . ?
C94 C95 1.402(5) . ?
C94 C99 1.387(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.376(5) . ?
C96 H96 0.9500 . ?
C96 C97 1.380(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.389(6) . ?
C98 H98 0.9500 . ?
C98 C99 1.390(5) . ?
C99 H99 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C87 1.507(5) . ?
C87 C88 1.394(5) . ?
C87 C92 1.391(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.398(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.385(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.373(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.378(5) . ?
C92 H92 0.9500 . ?
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
Th1 C1 C2 Si2 115.6(2) . . . . ?
Th1 C1 C2 C3 -73.59(15) . . . . ?
Th1 C1 C4 C3 74.06(14) . . . . ?
Th1 C1 C4 Si4 -116.4(3) . . . . ?
Th1 C2 C3 Si3 143.4(2) . . . . ?
Th1 C2 C3 C4 -72.12(14) . . . . ?
Th1 C3 C4 C1 -72.28(14) . . . . ?
Th1 C3 C4 Si4 116.4(2) . . . . ?
Th1 C9 C10 K1 106.36(7) . . . . ?
Th1 C9 C10 C11 46.5(3) . . . . ?
Th1 C9 C16 K1 -106.83(7) . . . . ?
Th1 C9 C16 C15 -54.7(3) . . . . ?
Th1 C10 C11 K1 105.38(7) . . . . ?
Th1 C10 C11 C12 52.6(3) . . . . ?
Th1 C11 C12 K1 105.29(7) . . . . ?
Th1 C11 C12 C13 54.6(3) . . . . ?
Th1 C12 C13 K1 106.86(7) . . . . ?
Th1 C12 C13 K4 -168.9(3) . . . . ?
Th1 C12 C13 C14 49.3(3) . . . . ?
Th1 C13 C14 K1 108.96(7) . . . . ?
Th1 C13 C14 K4 -154.37(7) . . . . ?
Th1 C13 C14 C15 49.0(3) . . . . ?
Th1 C14 C15 K1 109.27(7) . . . . ?
Th1 C14 C15 C16 52.7(3) . . . . ?
Th1 C15 C16 K1 107.90(7) . . . . ?
Th1 C15 C16 C9 55.5(3) . . . . ?
Th1 C17 C18 K2 165.29(8) . . . . ?
Th1 C17 C18 C19 105.5(3) . . . . ?
Th1 C17 C24 K2 -148.86(14) . . . . ?
Th1 C17 C24 C23 -99.6(3) . . . . ?
Th1 C18 C19 K2 147.93(15) . . . . ?
Th1 C18 C19 C20 97.6(4) . . . . ?
K1 C9 C10 Th1 -106.36(7) . . . . ?
K1 C9 C10 C11 -59.9(3) . . . . ?
K1 C9 C16 Th1 106.83(7) . . . . ?
K1 C9 C16 C15 52.1(3) . . . . ?
K1 C10 C11 Th1 -105.38(7) . . . . ?
K1 C10 C11 C12 -52.8(3) . . . . ?
K1 C11 C12 Th1 -105.29(7) . . . . ?
K1 C11 C12 C13 -50.7(3) . . . . ?
K1 C12 C13 Th1 -106.86(7) . . . . ?
K1 C12 C13 K4 84.3(3) . . . . ?
K1 C12 C13 C14 -57.6(3) . . . . ?
K1 C13 C14 Th1 -108.96(7) . . . . ?
K1 C13 C14 K4 96.67(5) . . . . ?
K1 C13 C14 C15 -59.9(3) . . . . ?
K1 C14 C15 Th1 -109.27(7) . . . . ?
K1 C14 C15 C16 -56.5(3) . . . . ?
K1 C15 C16 Th1 -107.90(7) . . . . ?
K1 C15 C16 C9 -52.4(3) . . . . ?
K1 C29 C30 K3 -171.87(8) . . . . ?
K1 C29 C30 C31 -116.3(4) . . . . ?
K1 C30 C31 K3 -154.53(16) . . . . ?
K1 C30 C31 C32 -103.6(4) . . . . ?
Si1 C1 C2 Th1 -142.4(2) . . . . ?
Si1 C1 C2 Si2 -26.8(4) . . . . ?
Si1 C1 C2 C3 144.1(2) . . . . ?
Si1 C1 C4 Th1 142.0(2) . . . . ?
Si1 C1 C4 C3 -144.0(2) . . . . ?
Si1 C1 C4 Si4 25.6(4) . . . . ?
C1 Si1 C41 K1 41.8(7) . . . 3_666 ?
C1 Si1 C42 K3 -147.5(4) . . . 3_676 ?
C1 C2 C3 Th1 71.81(15) . . . . ?
C1 C2 C3 Si3 -144.8(2) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
Th2 C5 C6 Si6 139.1(2) . . . . ?
Th2 C5 C6 C7 -69.27(15) . . . . ?
Th2 C5 C8 C7 76.67(14) . . . . ?
Th2 C5 C8 Si8 -150.6(2) . . . . ?
Th2 C6 C7 Si7 123.5(3) . . . . ?
Th2 C6 C7 C8 -69.37(14) . . . . ?
Th2 C7 C8 C5 -76.76(14) . . . . ?
Th2 C7 C8 Si8 149.6(2) . . . . ?
Th2 C25 C26 K3 168.08(8) . . . . ?
Th2 C25 C26 C32 109.5(3) . . . . ?
Th2 C25 C27 K3 -149.61(15) . . . . ?
Th2 C25 C27 C28 -98.8(3) . . . . ?
Th2 C26 C32 K3 150.29(15) . . . . ?
Th2 C26 C32 C31 98.3(3) . . . . ?
Th2 C33A C34A K4 -110.03(18) . . . . ?
Th2 C33A C34A C35A -52.7(10) . . . . ?
Th2 C33A C40A K4 107.96(19) . . . . ?
Th2 C33A C40A C39A 44.6(12) . . . . ?
Th2 C33B C34B K4 -110.66(19) . . . . ?
Th2 C33B C34B C35B -51.0(10) . . . . ?
Th2 C33B C40B K4 106.34(19) . . . . ?
Th2 C33B C40B C39B 48.9(10) . . . . ?
Th2 C34A C35A K4 -110.95(19) . . . . ?
Th2 C34A C35A C36A -54.8(11) . . . . ?
Th2 C34B C35B K4 -112.78(19) . . . . ?
Th2 C34B C35B C36B -53.9(9) . . . . ?
Th2 C35A C36A K4 -110.9(2) . . . . ?
Th2 C35A C36A C37A -48.8(13) . . . . ?
Th2 C35B C36B K4 -112.58(18) . . . . ?
Th2 C35B C36B C37B -49.6(11) . . . . ?
Th2 C36A C37A K4 -108.7(2) . . . . ?
Th2 C36A C37A C38A -48.0(13) . . . . ?
Th2 C36B C37B K4 -109.64(19) . . . . ?
Th2 C36B C37B C38B -48.6(11) . . . . ?
Th2 C37A C38A K4 -105.2(2) . . . . ?
Th2 C37A C38A C39A -56.0(11) . . . . ?
Th2 C37B C38B K4 -104.9(2) . . . . ?
Th2 C37B C38B C39B -50.3(11) . . . . ?
Th2 C38A C39A K4 -103.7(2) . . . . ?
Th2 C38A C39A C40A -54.5(12) . . . . ?
Th2 C38B C39B K4 -101.85(18) . . . . ?
Th2 C38B C39B C40B -55.8(10) . . . . ?
Th2 C39A C40A K4 -104.7(2) . . . . ?
Th2 C39A C40A C33A -44.9(12) . . . . ?
Th2 C39B C40B K4 -102.61(17) . . . . ?
Th2 C39B C40B C33B -50.0(11) . . . . ?
K2 C17 C18 Th1 -165.29(8) . . . . ?
K2 C17 C18 C19 -59.8(3) . . . . ?
K2 C17 C24 C23 49.3(3) . . . . ?
K2 C18 C19 C20 -50.3(4) . . . . ?
K2 C19 C20 C21 -51.5(4) . . . . ?
K2 C20 C21 K4 -154.28(19) . . . . ?
K2 C20 C21 C22 -56.5(4) . . . . ?
K2 C21 C22 K4 -176.10(8) . . . . ?
K2 C21 C22 C23 -57.8(4) . . . . ?
K2 C22 C23 C24 -53.2(3) . . . . ?
K2 C23 C24 C17 -48.1(3) . . . . ?
K2 C67 C68 C69 -66.9(4) . . . . ?
K2 C68 C69 C70 -72.8(4) . . . . ?
K2 C69 C70 C71 -74.1(4) . . . . ?
K2 C70 C71 C66 -71.4(4) . . . . ?
K2 C73 C74 C75 -72.7(5) . . . . ?
K2 C73 C78 C77 65.1(5) . . . . ?
K2 C74 C75 C76 -73.0(5) . . . . ?
K2 C75 C76 C77 -71.4(6) . . . . ?
K2 C76 C77 C78 -67.8(5) . . . . ?
K2 C77 C78 C73 -63.4(4) . . . . ?
Si2 C2 C3 Th1 -118.7(3) . . . . ?
Si2 C2 C3 Si3 24.7(4) . . . . ?
Si2 C2 C3 C4 169.2(3) . . . . ?
C2 C1 C4 Th1 -74.36(15) . . . . ?
C2 C1 C4 C3 -0.3(2) . . . . ?
C2 C1 C4 Si4 169.2(3) . . . . ?
C2 C3 C4 Th1 72.59(15) . . . . ?
C2 C3 C4 C1 0.3(2) . . . . ?
C2 C3 C4 Si4 -171.0(2) . . . . ?
K3 C25 C26 Th2 -168.08(8) . . . . ?
K3 C25 C26 C32 -58.6(3) . . . . ?
K3 C25 C27 C28 50.8(3) . . . . ?
K3 C26 C32 C31 -52.0(3) . . . . ?
K3 C27 C28 C29 51.0(3) . . . . ?
K3 C28 C29 K1 154.59(16) . . . . ?
K3 C28 C29 C30 56.2(3) . . . . ?
K3 C29 C30 K1 171.87(8) . . . . ?
K3 C29 C30 C31 55.6(3) . . . . ?
K3 C30 C31 C32 51.0(3) . . . . ?
K3 C31 C32 C26 50.8(3) . . . . ?
K3 C94 C95 C96 -68.7(3) . . . . ?
K3 C94 C99 C98 67.2(3) . . . . ?
K3 C95 C96 C97 -68.7(3) . . . . ?
K3 C96 C97 C98 -67.6(3) . . . . ?
K3 C97 C98 C99 -66.5(3) . . . . ?
K3 C98 C99 C94 -66.2(3) . . . . ?
K3 C89 C90 C91 110.7(3) 1_545 . . . ?
Si3 C3 C4 Th1 -143.0(2) . . . . ?
Si3 C3 C4 C1 144.7(2) . . . . ?
Si3 C3 C4 Si4 -26.7(4) . . . . ?
K4 C13 C14 Th1 154.37(7) . . . . ?
K4 C13 C14 K1 -96.67(5) . . . . ?
K4 C13 C14 C15 -156.6(4) . . . . ?
K4 C14 C15 Th1 168.2(3) . . . . ?
K4 C14 C15 K1 -82.5(3) . . . . ?
K4 C14 C15 C16 -139.1(3) . . . . ?
K4 C21 C22 K2 176.10(8) . . . . ?
K4 C21 C22 C23 118.3(4) . . . . ?
K4 C22 C23 K2 162.51(16) . . . . ?
K4 C22 C23 C24 109.3(3) . . . . ?
K4 C33A C34A Th2 110.03(18) . . . . ?
K4 C33A C34A C35A 57.4(11) . . . . ?
K4 C33A C40A Th2 -107.96(19) . . . . ?
K4 C33A C40A C39A -63.4(12) . . . . ?
K4 C33B C34B Th2 110.66(19) . . . . ?
K4 C33B C34B C35B 59.6(9) . . . . ?
K4 C33B C40B Th2 -106.34(19) . . . . ?
K4 C33B C40B C39B -57.5(11) . . . . ?
K4 C34A C35A Th2 110.95(19) . . . . ?
K4 C34A C35A C36A 56.2(11) . . . . ?
K4 C34B C35B Th2 112.78(19) . . . . ?
K4 C34B C35B C36B 58.9(9) . . . . ?
K4 C35A C36A Th2 110.9(2) . . . . ?
K4 C35A C36A C37A 62.2(13) . . . . ?
K4 C35B C36B Th2 112.58(18) . . . . ?
K4 C35B C36B C37B 62.9(11) . . . . ?
K4 C36A C37A Th2 108.7(2) . . . . ?
K4 C36A C37A C38A 60.7(13) . . . . ?
K4 C36B C37B Th2 109.64(19) . . . . ?
K4 C36B C37B C38B 61.0(12) . . . . ?
K4 C37A C38A Th2 105.2(2) . . . . ?
K4 C37A C38A C39A 49.2(12) . . . . ?
K4 C37B C38B Th2 104.9(2) . . . . ?
K4 C37B C38B C39B 54.6(11) . . . . ?
K4 C38A C39A Th2 103.7(2) . . . . ?
K4 C38A C39A C40A 49.1(12) . . . . ?
K4 C38B C39B Th2 101.85(18) . . . . ?
K4 C38B C39B C40B 46.0(10) . . . . ?
K4 C39A C40A Th2 104.7(2) . . . . ?
K4 C39A C40A C33A 59.8(12) . . . . ?
K4 C39B C40B Th2 102.61(17) . . . . ?
K4 C39B C40B C33B 52.7(10) . . . . ?
K4 C80 C81 C82 -61.7(3) . . . . ?
K4 C80 C85 C84 62.2(3) . . . . ?
K4 C81 C82 C83 -67.6(3) . . . . ?
K4 C82 C83 C84 -73.9(3) . . . . ?
K4 C83 C84 C85 -75.7(3) . . . . ?
K4 C84 C85 C80 -69.5(3) . . . . ?
C4 C1 C2 Th1 73.90(14) . . . . ?
C4 C1 C2 Si2 -170.5(2) . . . . ?
C4 C1 C2 C3 0.3(2) . . . . ?
Si5 C5 C6 Th2 -115.6(3) . . . . ?
Si5 C5 C6 Si6 23.5(5) . . . . ?
Si5 C5 C6 C7 175.1(3) . . . . ?
Si5 C5 C8 Th2 107.2(2) . . . . ?
Si5 C5 C8 C7 -176.2(2) . . . . ?
Si5 C5 C8 Si8 -43.5(3) . . . . ?
C5 C6 C7 Th2 69.33(15) . . . . ?
C5 C6 C7 Si7 -167.1(2) . . . . ?
C5 C6 C7 C8 0.0(2) . . . . ?
Si6 C6 C7 Th2 -139.6(2) . . . . ?
Si6 C6 C7 Si7 -16.1(4) . . . . ?
Si6 C6 C7 C8 151.0(2) . . . . ?
C6 C5 C8 Th2 -76.71(15) . . . . ?
C6 C5 C8 C7 0.0(2) . . . . ?
C6 C5 C8 Si8 132.7(2) . . . . ?
C6 C7 C8 Th2 76.80(15) . . . . ?
C6 C7 C8 C5 0.0(2) . . . . ?
C6 C7 C8 Si8 -133.6(2) . . . . ?
Si7 C7 C8 Th2 -116.4(3) . . . . ?
Si7 C7 C8 C5 166.8(3) . . . . ?
Si7 C7 C8 Si8 33.2(4) . . . . ?
C8 C5 C6 Th2 69.31(14) . . . . ?
C8 C5 C6 Si6 -151.6(2) . . . . ?
C8 C5 C6 C7 0.0(2) . . . . ?
C9 C10 C11 Th1 -46.6(3) . . . . ?
C9 C10 C11 K1 58.7(3) . . . . ?
C9 C10 C11 C12 5.9(6) . . . . ?
C10 C9 C16 Th1 49.6(3) . . . . ?
C10 C9 C16 K1 -57.2(3) . . . . ?
C10 C9 C16 C15 -5.1(6) . . . . ?
C10 C11 C12 Th1 -53.4(3) . . . . ?
C10 C11 C12 K1 51.8(3) . . . . ?
C10 C11 C12 C13 1.1(6) . . . . ?
C11 C12 C13 Th1 -54.8(3) . . . . ?
C11 C12 C13 K1 52.1(3) . . . . ?
C11 C12 C13 K4 136.4(3) . . . . ?
C11 C12 C13 C14 -5.5(6) . . . . ?
C12 C13 C14 Th1 -49.2(3) . . . . ?
C12 C13 C14 K1 59.7(3) . . . . ?
C12 C13 C14 K4 156.4(3) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C13 C14 C15 Th1 -49.4(3) . . . . ?
C13 C14 C15 K1 59.9(3) . . . . ?
C13 C14 C15 C16 3.3(6) . . . . ?
C14 C15 C16 Th1 -52.9(3) . . . . ?
C14 C15 C16 K1 55.0(3) . . . . ?
C14 C15 C16 C9 2.6(6) . . . . ?
C16 C9 C10 Th1 -48.7(3) . . . . ?
C16 C9 C10 K1 57.6(3) . . . . ?
C16 C9 C10 C11 -2.3(6) . . . . ?
C17 C18 C19 K2 58.3(3) . . . . ?
C17 C18 C19 C20 8.0(6) . . . . ?
C18 C17 C24 K2 -58.8(3) . . . . ?
C18 C17 C24 C23 -9.5(6) . . . . ?
C18 C19 C20 K2 49.0(3) . . . . ?
C18 C19 C20 C21 -2.5(6) . . . . ?
C19 C20 C21 K2 52.4(4) . . . . ?
C19 C20 C21 K4 -101.9(4) . . . . ?
C19 C20 C21 C22 -4.1(6) . . . . ?
C20 C21 C22 K2 57.4(4) . . . . ?
C20 C21 C22 K4 -118.7(4) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C21 C22 C23 K2 57.1(4) . . . . ?
C21 C22 C23 C24 3.9(6) . . . . ?
C22 C23 C24 K2 52.2(3) . . . . ?
C22 C23 C24 C17 4.1(6) . . . . ?
C24 C17 C18 Th1 -104.9(3) . . . . ?
C24 C17 C18 K2 60.4(3) . . . . ?
C24 C17 C18 C19 0.6(6) . . . . ?
C25 C26 C32 K3 57.9(3) . . . . ?
C25 C26 C32 C31 6.0(6) . . . . ?
C25 C27 C28 K3 -49.8(3) . . . . ?
C25 C27 C28 C29 1.2(6) . . . . ?
C26 C25 C27 K3 -55.2(3) . . . . ?
C26 C25 C27 C28 -4.4(6) . . . . ?
C27 C25 C26 Th2 -111.5(3) . . . . ?
C27 C25 C26 K3 56.6(3) . . . . ?
C27 C25 C26 C32 -2.0(6) . . . . ?
C27 C28 C29 K1 103.0(3) . . . . ?
C27 C28 C29 K3 -51.6(3) . . . . ?
C27 C28 C29 C30 4.6(6) . . . . ?
C28 C29 C30 K1 115.1(4) . . . . ?
C28 C29 C30 K3 -56.7(3) . . . . ?
C28 C29 C30 C31 -1.2(6) . . . . ?
C29 C30 C31 K3 -55.2(3) . . . . ?
C29 C30 C31 C32 -4.2(6) . . . . ?
C30 C31 C32 K3 -50.8(3) . . . . ?
C30 C31 C32 C26 0.0(6) . . . . ?
C33A C34A C35A Th2 53.6(11) . . . . ?
C33A C34A C35A K4 -57.4(11) . . . . ?
C33A C34A C35A C36A -1.2(19) . . . . ?
C33B C34B C35B Th2 51.7(10) . . . . ?
C33B C34B C35B K4 -61.1(10) . . . . ?
C33B C34B C35B C36B -2.1(17) . . . . ?
C34A C33A C40A Th2 -50.0(12) . . . . ?
C34A C33A C40A K4 57.9(12) . . . . ?
C34A C33A C40A C39A -5(2) . . . . ?
C34A C35A C36A Th2 54.8(11) . . . . ?
C34A C35A C36A K4 -56.1(11) . . . . ?
C34A C35A C36A C37A 6(2) . . . . ?
C34B C33B C40B Th2 -46.3(11) . . . . ?
C34B C33B C40B K4 60.0(10) . . . . ?
C34B C33B C40B C39B 2.5(19) . . . . ?
C34B C35B C36B Th2 54.2(9) . . . . ?
C34B C35B C36B K4 -58.4(9) . . . . ?
C34B C35B C36B C37B 4.6(18) . . . . ?
C35A C36A C37A Th2 48.3(13) . . . . ?
C35A C36A C37A K4 -60.4(13) . . . . ?
C35A C36A C37A C38A 0(2) . . . . ?
C35B C36B C37B Th2 49.6(11) . . . . ?
C35B C36B C37B K4 -60.1(11) . . . . ?
C35B C36B C37B C38B 1(2) . . . . ?
C36A C37A C38A Th2 48.3(13) . . . . ?
C36A C37A C38A K4 -56.9(13) . . . . ?
C36A C37A C38A C39A -8(2) . . . . ?
C36B C37B C38B Th2 48.7(11) . . . . ?
C36B C37B C38B K4 -56.2(11) . . . . ?
C36B C37B C38B C39B -2(2) . . . . ?
C37A C38A C39A Th2 55.9(12) . . . . ?
C37A C38A C39A K4 -47.7(12) . . . . ?
C37A C38A C39A C40A 1(2) . . . . ?
C37B C38B C39B Th2 50.8(11) . . . . ?
C37B C38B C39B K4 -51.1(11) . . . . ?
C37B C38B C39B C40B -5.0(19) . . . . ?
C38A C39A C40A Th2 53.1(12) . . . . ?
C38A C39A C40A K4 -51.6(12) . . . . ?
C38A C39A C40A C33A 8(2) . . . . ?
C38B C39B C40B Th2 55.5(10) . . . . ?
C38B C39B C40B K4 -47.1(10) . . . . ?
C38B C39B C40B C33B 5.6(18) . . . . ?
C40A C33A C34A Th2 51.0(12) . . . . ?
C40A C33A C34A K4 -59.1(13) . . . . ?
C40A C33A C34A C35A -2(2) . . . . ?
C40B C33B C34B Th2 46.3(11) . . . . ?
C40B C33B C34B K4 -64.4(11) . . . . ?
C40B C33B C34B C35B -4.8(18) . . . . ?
C41 Si1 C1 Th1 -65.0(2) . . . . ?
C41 Si1 C1 C2 50.2(3) . . . . ?
C41 Si1 C1 C4 -179.5(2) . . . . ?
C41 Si1 C42 K3 89.2(4) . . . 3_676 ?
C42 Si1 C1 Th1 176.16(19) . . . . ?
C42 Si1 C1 C2 -68.6(3) . . . . ?
C42 Si1 C1 C4 61.7(3) . . . . ?
C42 Si1 C41 K1 161.2(7) . . . 3_666 ?
C43 Si1 C1 Th1 56.7(2) . . . . ?
C43 Si1 C1 C2 171.9(2) . . . . ?
C43 Si1 C1 C4 -57.7(3) . . . . ?
C43 Si1 C41 K1 -86.9(7) . . . 3_666 ?
C43 Si1 C42 K3 -21.2(5) . . . 3_676 ?
C44 Si2 C2 Th1 157.82(14) . . . . ?
C44 Si2 C2 C1 65.2(3) . . . . ?
C44 Si2 C2 C3 -101.0(3) . . . . ?
C45 Si2 C2 Th1 36.46(18) . . . . ?
C45 Si2 C2 C1 -56.2(3) . . . . ?
C45 Si2 C2 C3 137.6(3) . . . . ?
C46 Si2 C2 Th1 -83.00(17) . . . . ?
C46 Si2 C2 C1 -175.7(2) . . . . ?
C46 Si2 C2 C3 18.2(3) . . . . ?
C47 Si3 C3 Th1 171.8(2) . . . . ?
C47 Si3 C3 C2 57.2(3) . . . . ?
C47 Si3 C3 C4 -74.3(3) . . . . ?
C48 Si3 C3 Th1 51.4(3) . . . . ?
C48 Si3 C3 C2 -63.1(3) . . . . ?
C48 Si3 C3 C4 165.4(2) . . . . ?
C49 Si3 C3 Th1 -69.0(2) . . . . ?
C49 Si3 C3 C2 176.5(2) . . . . ?
C49 Si3 C3 C4 45.0(3) . . . . ?
C50 Si4 C4 Th1 161.36(15) . . . . ?
C50 Si4 C4 C1 -99.5(3) . . . . ?
C50 Si4 C4 C3 67.0(3) . . . . ?
C51 Si4 C4 Th1 -79.10(19) . . . . ?
C51 Si4 C4 C1 20.1(4) . . . . ?
C51 Si4 C4 C3 -173.5(2) . . . . ?
C52 Si4 C4 Th1 40.04(18) . . . . ?
C52 Si4 C4 C1 139.2(3) . . . . ?
C52 Si4 C4 C3 -54.4(3) . . . . ?
C53 Si5 C5 Th2 161.39(15) . . . . ?
C53 Si5 C5 C6 -96.1(3) . . . . ?
C53 Si5 C5 C8 77.7(3) . . . . ?
C54 Si5 C5 Th2 40.69(18) . . . . ?
C54 Si5 C5 C6 143.2(3) . . . . ?
C54 Si5 C5 C8 -43.0(3) . . . . ?
C55 Si5 C5 Th2 -76.98(18) . . . . ?
C55 Si5 C5 C6 25.6(4) . . . . ?
C55 Si5 C5 C8 -160.6(2) . . . . ?
C56 Si6 C6 Th2 -156.5(2) . . . . ?
C56 Si6 C6 C5 94.8(3) . . . . ?
C56 Si6 C6 C7 -46.0(3) . . . . ?
C57 Si6 C6 Th2 88.5(3) . . . . ?
C57 Si6 C6 C5 -20.2(3) . . . . ?
C57 Si6 C6 C7 -161.0(3) . . . . ?
C58 Si6 C6 Th2 -35.1(3) . . . . ?
C58 Si6 C6 C5 -143.7(3) . . . . ?
C58 Si6 C6 C7 75.4(3) . . . . ?
C59 Si7 C7 Th2 -160.66(14) . . . . ?
C59 Si7 C7 C6 94.5(3) . . . . ?
C59 Si7 C7 C8 -67.1(3) . . . . ?
C60 Si7 C7 Th2 79.13(17) . . . . ?
C60 Si7 C7 C6 -25.7(3) . . . . ?
C60 Si7 C7 C8 172.7(3) . . . . ?
C61 Si7 C7 Th2 -39.57(19) . . . . ?
C61 Si7 C7 C6 -144.4(3) . . . . ?
C61 Si7 C7 C8 54.0(3) . . . . ?
C62 Si8 C8 Th2 178.8(2) . . . . ?
C62 Si8 C8 C5 -58.3(3) . . . . ?
C62 Si8 C8 C7 58.7(3) . . . . ?
C63 Si8 C8 Th2 58.8(3) . . . . ?
C63 Si8 C8 C5 -178.3(2) . . . . ?
C63 Si8 C8 C7 -61.3(3) . . . . ?
C64 Si8 C8 Th2 -62.2(3) . . . . ?
C64 Si8 C8 C5 60.7(3) . . . . ?
C64 Si8 C8 C7 177.7(2) . . . . ?
C65 C66 C67 K2 -117.6(5) . . . . ?
C65 C66 C67 C68 179.0(5) . . . . ?
C65 C66 C71 K2 115.7(5) . . . . ?
C65 C66 C71 C70 -178.4(5) . . . . ?
C66 C67 C68 K2 66.6(4) . . . . ?
C66 C67 C68 C69 -0.3(7) . . . . ?
C67 C66 C71 K2 -65.9(4) . . . . ?
C67 C66 C71 C70 -0.1(7) . . . . ?
C67 C68 C69 K2 72.4(4) . . . . ?
C67 C68 C69 C70 -0.4(7) . . . . ?
C68 C69 C70 K2 75.0(4) . . . . ?
C68 C69 C70 C71 1.0(7) . . . . ?
C69 C70 C71 K2 70.7(4) . . . . ?
C69 C70 C71 C66 -0.7(7) . . . . ?
C71 C66 C67 K2 64.0(4) . . . . ?
C71 C66 C67 C68 0.6(7) . . . . ?
C72 C73 C74 K2 -106.3(5) . . . . ?
C72 C73 C74 C75 -179.0(5) . . . . ?
C72 C73 C78 K2 112.0(5) . . . . ?
C72 C73 C78 C77 177.1(5) . . . . ?
C73 C74 C75 K2 74.9(5) . . . . ?
C73 C74 C75 C76 1.9(8) . . . . ?
C74 C73 C78 K2 -66.4(4) . . . . ?
C74 C73 C78 C77 -1.3(7) . . . . ?
C74 C75 C76 K2 70.2(5) . . . . ?
C74 C75 C76 C77 -1.2(9) . . . . ?
C75 C76 C77 K2 67.1(5) . . . . ?
C75 C76 C77 C78 -0.7(9) . . . . ?
C76 C77 C78 K2 65.3(5) . . . . ?
C76 C77 C78 C73 1.9(8) . . . . ?
C78 C73 C74 K2 72.1(4) . . . . ?
C78 C73 C74 C75 -0.7(8) . . . . ?
C79 C80 C81 K4 -119.7(3) . . . . ?
C79 C80 C81 C82 178.5(3) . . . . ?
C79 C80 C85 K4 119.1(3) . . . . ?
C79 C80 C85 C84 -178.7(3) . . . . ?
C80 C81 C82 K4 68.0(3) . . . . ?
C80 C81 C82 C83 0.4(5) . . . . ?
C81 C80 C85 K4 -61.1(3) . . . . ?
C81 C80 C85 C84 1.2(5) . . . . ?
C81 C82 C83 K4 74.6(3) . . . . ?
C81 C82 C83 C84 0.7(5) . . . . ?
C82 C83 C84 K4 74.9(3) . . . . ?
C82 C83 C84 C85 -0.9(5) . . . . ?
C83 C84 C85 K4 69.5(3) . . . . ?
C83 C84 C85 C80 -0.1(5) . . . . ?
C85 C80 C81 K4 60.4(3) . . . . ?
C85 C80 C81 C82 -1.3(5) . . . . ?
C93 C94 C95 K3 -108.1(3) . . . . ?
C93 C94 C95 C96 -176.8(3) . . . . ?
C93 C94 C99 K3 109.4(3) . . . . ?
C93 C94 C99 C98 176.6(3) . . . . ?
C94 C95 C96 K3 68.7(3) . . . . ?
C94 C95 C96 C97 0.0(5) . . . . ?
C95 C94 C99 K3 -67.7(3) . . . . ?
C95 C94 C99 C98 -0.5(5) . . . . ?
C95 C96 C97 K3 67.4(3) . . . . ?
C95 C96 C97 C98 -0.2(5) . . . . ?
C96 C97 C98 K3 66.5(3) . . . . ?
C96 C97 C98 C99 0.0(5) . . . . ?
C97 C98 C99 K3 66.6(3) . . . . ?
C97 C98 C99 C94 0.3(5) . . . . ?
C99 C94 C95 K3 69.0(3) . . . . ?
C99 C94 C95 C96 0.3(5) . . . . ?
C86 C87 C88 C89 -180.0(3) . . . . ?
C86 C87 C92 C91 180.0(3) . . . . ?
C87 C88 C89 K3 -110.9(3) . . . 1_545 ?
C87 C88 C89 C90 0.4(5) . . . . ?
C88 C87 C92 C91 0.4(5) . . . . ?
C88 C89 C90 C91 -0.3(6) . . . . ?
C89 C90 C91 C92 0.3(5) . . . . ?
C90 C91 C92 C87 -0.4(5) . . . . ?
C92 C87 C88 C89 -0.4(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
-9.0129 1.0102 -16.0145 0.0470 0.1540 -0.9948
9.0129 -1.0102 16.0145 -0.0470 -0.1540 0.9948
12.9945 2.9932 -17.0038 -0.3962 -0.9285 -0.1044
-12.9945 -2.9932 17.0038 0.3962 0.9285 0.1044
-8.9981 5.9909 10.9960 1.0158 -0.1729 -0.2076
8.9981 -5.9909 -10.9960 -1.0158 0.1729 0.2076
-2.9891 3.9863 22.0069 0.8659 -0.1395 0.5090
2.9891 -3.9863 -22.0069 -0.8659 0.1395 -0.5090
13.9958 -1.9987 -16.9994 -0.8919 -0.4664 0.0971
4.0002 6.9853 -0.0031 0.5438 -0.8617 -0.0396
-1.9983 -6.9873 2.0053 -0.5623 0.7951 0.1993
-1.9858 -2.0051 25.0137 0.3323 0.4424 0.8467
12.9931 0.9979 -20.0039 -0.6390 -0.7472 -0.1466
