#------------------------------------------------------------------------------
#$Date: 2025-10-04 01:12:45 +0300 (Sat, 04 Oct 2025) $
#$Revision: 302355 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/59/1575928.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_1575928
loop_
_publ_author_name
'Pandey, Pragati'
'Keener, Megan'
'Rajeshkumar, Thayalan'
'Scopelliti, Rosario'
'Sienkiewicz, Andrzej'
'Zivkovic, Ivica'
'Maron, Laurent'
'Mazzanti, Marinella'
_publ_section_title
;
 Accessing Homoleptic Neutral and Anionic Five-coordinate Pr(IV) Siloxide
 Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05500H
_journal_year                    2025
_chemical_formula_moiety         'C90 H75 Cs2 O5 Pr Si5, 2(C7 H8)'
_chemical_formula_sum            'C104 H91 Cs2 O5 Pr Si5'
_chemical_formula_weight         1967.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-04 deposited with the CCDC.	2025-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.803(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7994(3)
_cell_length_b                   24.8092(4)
_cell_length_c                   14.2323(3)
_cell_measurement_reflns_used    21071
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      72.6410
_cell_measurement_theta_min      3.4130
_cell_volume                     4491.64(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -87.00   1.00    5.00    --  -40.91-149.00 -56.00   25
  2  ω    -69.00 -44.00   1.00    5.00    --  -40.91 123.00-172.00   25
  3  ω    -85.00 -60.00   1.00    5.00    --  -40.91 149.00  -9.00   25
  4  ω     53.00  93.00   1.00    5.00    --   40.91-123.00 107.00   40
  5  ω     43.00  92.00   1.00    5.00    --   40.91-149.00 -56.00   49
  6  ω     70.00 126.00   1.00   20.00    --  105.15-149.00 -56.00   56
  7  ω    106.00 138.00   1.00   20.00    --  105.15 123.00-172.00   32
  8  ω    101.00 126.00   1.00   20.00    --  105.15 149.00  -9.00   25
  9  ω     38.00 109.00   1.00   20.00    --  105.15-123.00 107.00   71
 10  ω    -65.00  30.00   1.00    5.00    --  -40.91  38.00  90.00   95
 11  ω   -112.00 -16.00   1.00    5.00    --  -40.91 -57.00 -90.00   96
 12  ω   -113.00 -17.00   1.00    5.00    --  -40.91 -38.00 150.00   96
 13  ω     10.00  56.00   1.00    5.00    --   40.91 -38.00  60.00   46
 14  ω     36.00 109.00   1.00   20.00    --  105.15-111.00-180.00   73
 15  ω     64.00 146.00   1.00   20.00    --  105.15 178.00  30.00   82
 16  ω    115.00 178.00   1.00   20.00    --  105.15 111.00-120.00   63
 17  ω    107.00 157.00   1.00   20.00    --  105.15  77.00-120.00   50
 18  ω    104.00 151.00   1.00   20.00    --  105.15 111.00  90.00   47
 19  ω    107.00 145.00   1.00   20.00    --  105.15  77.00 -60.00   38
 20  ω    105.00 157.00   1.00   20.00    --  105.15 111.00 -60.00   52
 21  ω     63.00 145.00   1.00   20.00    --  105.15 178.00 120.00   82
 22  ω    105.00 140.00   1.00   20.00    --  105.15  77.00-180.00   35
 23  ω     68.00 108.00   1.00   20.00    --  105.15-111.00   0.00   40
 24  ω     39.00 132.00   1.00   20.00    --  105.15 -30.00 120.00   93
 25  ω     54.00 113.00   1.00   20.00    --  105.15 -45.00-150.00   59
 26  ω     29.00  86.00   1.00   20.00    --  105.15 -30.00   0.00   57
 27  ω    100.00 133.00   1.00   20.00    --  105.15 -30.00   0.00   33
 28  ω    106.00 133.00   1.00   20.00    --  105.15 111.00 -30.00   27
 29  ω    143.00 168.00   1.00   20.00    --  105.15 111.00 -30.00   25
 30  ω     85.00 131.00   1.00   20.00    --  105.15 -45.00-120.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0652739000
_diffrn_orient_matrix_UB_12      0.0519869000
_diffrn_orient_matrix_UB_13      -0.0347657000
_diffrn_orient_matrix_UB_21      -0.1019263000
_diffrn_orient_matrix_UB_22      -0.0335032000
_diffrn_orient_matrix_UB_23      -0.0363055000
_diffrn_orient_matrix_UB_31      -0.0043099000
_diffrn_orient_matrix_UB_32      0.0055847000
_diffrn_orient_matrix_UB_33      0.1061098000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            40619
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.878
_diffrn_reflns_theta_min         3.369
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.443
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.66a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.132
_refine_diff_density_max         1.737
_refine_diff_density_min         -2.402
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.034(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         17329
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0865
_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)+(0.1406P)²+20.8936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2294
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                15826
_reflns_number_total             17329
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05500h2.cif
_cod_data_source_block           mk-775
_cod_database_code               1575928
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C104 H91 O5 Si5 Cs2 Pr1'
_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   0.313
_shelx_estimated_absorpt_t_min   0.146
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.034(7)
 -0.034(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75),
  C76(H76), C77(H77), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83),
 C84(H84), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C92(H92), C93(H93),
  C94(H94), C95(H95), C96(H96), C99(H99), C100(H100), C101(H101), C102(H102),
 C103(H103)
3.b Idealised Me refined as rotating group:
 C97(H97A,H97B,H97C), C104(H10A,H10B,H10C)
;
_olex2_date_sample_data_collection 2022-08-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 6.081
_oxdiff_exptl_absorpt_empirical_full_min 0.308
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Pr1 Pr 0.37094(5) 0.48907(3) 0.45253(5) 0.0247(2) Uani 1 1 d . . . . .
Cs1 Cs 0.07302(9) 0.49904(4) 0.44408(8) 0.0432(3) Uani 1 1 d . . . . .
Cs2 Cs 0.61424(9) 0.59648(4) 0.56149(8) 0.0411(3) Uani 1 1 d . . . . .
Si1 Si 0.1550(3) 0.50858(17) 0.1853(3) 0.0285(8) Uani 1 1 d . . . . .
Si2 Si 0.2746(3) 0.60839(17) 0.5593(3) 0.0296(8) Uani 1 1 d . . . . .
Si3 Si 0.5576(3) 0.50617(17) 0.3180(3) 0.0293(8) Uani 1 1 d . . . . .
Si4 Si 0.6045(3) 0.46379(18) 0.7037(3) 0.0295(8) Uani 1 1 d . . . . .
Si5 Si 0.2508(3) 0.35484(17) 0.4925(3) 0.0308(8) Uani 1 1 d . . . . .
O1 O 0.2385(8) 0.4889(5) 0.2928(8) 0.036(2) Uani 1 1 d . . . . .
O2 O 0.2870(10) 0.5594(5) 0.4922(8) 0.036(2) Uani 1 1 d . . . . .
O3 O 0.4907(9) 0.5175(5) 0.3858(8) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.5120(8) 0.4929(6) 0.6085(7) 0.036(2) Uani 1 1 d . . . . .
O5 O 0.3053(11) 0.4104(5) 0.4861(9) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.0177(12) 0.5025(6) 0.1849(11) 0.031(3) Uani 1 1 d . . . . .
C2 C -0.0442(16) 0.5480(8) 0.1786(16) 0.044(4) Uani 1 1 d . . . . .
H2 H -0.020268 0.582577 0.168513 0.053 Uiso 1 1 calc R U . . .
C3 C -0.1418(18) 0.5426(9) 0.1871(19) 0.054(5) Uani 1 1 d . . . . .
H3 H -0.182823 0.573653 0.185044 0.065 Uiso 1 1 calc R U . . .
C4 C -0.1785(13) 0.4917(9) 0.1984(14) 0.047(4) Uani 1 1 d . . . . .
H4 H -0.245252 0.488160 0.202739 0.057 Uiso 1 1 calc R U . . .
C5 C -0.1193(15) 0.4469(8) 0.2034(14) 0.044(4) Uani 1 1 d . . . . .
H5 H -0.144636 0.412227 0.210680 0.053 Uiso 1 1 calc R U . . .
C6 C -0.0217(15) 0.4527(8) 0.1978(14) 0.041(4) Uani 1 1 d . . . . .
H6 H 0.019853 0.421393 0.203032 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1554(12) 0.4665(7) 0.0743(11) 0.031(3) Uani 1 1 d . . . . .
C8 C 0.0646(14) 0.4478(8) -0.0020(12) 0.038(3) Uani 1 1 d . . . . .
H8 H -0.002121 0.456767 -0.001414 0.046 Uiso 1 1 calc R U . . .
C9 C 0.0712(18) 0.4155(8) -0.0802(14) 0.047(4) Uani 1 1 d . . . . .
H9 H 0.008843 0.402817 -0.132947 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1674(18) 0.4023(8) -0.0809(15) 0.046(4) Uani 1 1 d . . . . .
H10 H 0.171145 0.379489 -0.133075 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2568(16) 0.4212(8) -0.0083(14) 0.045(4) Uani 1 1 d . . . . .
H11 H 0.322780 0.412645 -0.010924 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2529(14) 0.4535(8) 0.0709(13) 0.040(4) Uani 1 1 d . . . . .
H12 H 0.315978 0.466594 0.122138 0.048 Uiso 1 1 calc R U . . .
C13 C 0.1734(12) 0.5812(6) 0.1593(12) 0.031(3) Uani 1 1 d . . . . .
C14 C 0.1301(14) 0.6026(8) 0.0607(12) 0.041(4) Uani 1 1 d . . . . .
H14 H 0.094083 0.579397 0.005046 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1387(16) 0.6574(8) 0.0421(14) 0.045(4) Uani 1 1 d . . . . .
H15 H 0.109404 0.670848 -0.025641 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1893(18) 0.6917(7) 0.1216(16) 0.046(4) Uani 1 1 d . . . . .
H16 H 0.193874 0.729084 0.109268 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2338(16) 0.6716(8) 0.2204(15) 0.043(4) Uani 1 1 d . . . . .
H17 H 0.269396 0.695239 0.275647 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2262(13) 0.6166(7) 0.2385(13) 0.038(3) Uani 1 1 d . . . . .
H18 H 0.257768 0.603224 0.306130 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2433(12) 0.5802(7) 0.6675(11) 0.032(3) Uani 1 1 d . . . . .
C20 C 0.1721(13) 0.6050(7) 0.7029(12) 0.034(3) Uani 1 1 d . . . . .
H20 H 0.139752 0.637875 0.672261 0.041 Uiso 1 1 calc R U . . .
C21 C 0.1474(14) 0.5834(7) 0.7812(14) 0.041(4) Uani 1 1 d . . . . .
H21 H 0.101672 0.601874 0.805752 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1909(16) 0.5346(8) 0.8220(13) 0.043(4) Uani 1 1 d . . . . .
H22 H 0.173150 0.518759 0.874006 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2602(16) 0.5079(8) 0.7887(13) 0.043(4) Uani 1 1 d . . . . .
H23 H 0.290015 0.474383 0.817912 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2859(14) 0.5313(7) 0.7111(13) 0.036(3) Uani 1 1 d . . . . .
H24 H 0.333364 0.513179 0.688281 0.043 Uiso 1 1 calc R U . . .
C25 C 0.1621(14) 0.6538(7) 0.4839(14) 0.038(3) Uani 1 1 d . . . . .
C26 C 0.0885(16) 0.6407(10) 0.3876(15) 0.049(5) Uani 1 1 d . . . . .
H26 H 0.095578 0.607615 0.357162 0.059 Uiso 1 1 calc R U . . .
C27 C 0.005(2) 0.6746(11) 0.335(2) 0.065(6) Uani 1 1 d . . . . .
H27 H -0.041722 0.664972 0.268242 0.079 Uiso 1 1 calc R U . . .
C28 C -0.011(2) 0.7205(12) 0.376(3) 0.072(8) Uani 1 1 d . . . . .
H28 H -0.069247 0.742734 0.339599 0.086 Uiso 1 1 calc R U . . .
C29 C 0.059(3) 0.7353(9) 0.472(3) 0.074(9) Uani 1 1 d . . . . .
H29 H 0.048740 0.767653 0.502425 0.089 Uiso 1 1 calc R U . . .
C30 C 0.144(2) 0.7031(8) 0.522(2) 0.055(5) Uani 1 1 d . . . . .
H30 H 0.192671 0.714725 0.586807 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3939(14) 0.6535(7) 0.6089(13) 0.037(3) Uani 1 1 d . . . . .
C32 C 0.4097(16) 0.6884(7) 0.5388(16) 0.043(4) Uani 1 1 d . . . . .
H32 H 0.360093 0.689546 0.470235 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4975(17) 0.7213(9) 0.569(2) 0.057(5) Uani 1 1 d . . . . .
H33 H 0.509103 0.744066 0.521103 0.069 Uiso 1 1 calc R U . . .
C34 C 0.5683(17) 0.7213(9) 0.6693(19) 0.055(5) Uani 1 1 d . . . . .
H34 H 0.627576 0.744582 0.689143 0.066 Uiso 1 1 calc R U . . .
C35 C 0.5548(17) 0.6885(9) 0.7399(17) 0.054(5) Uani 1 1 d . . . . .
H35 H 0.604092 0.688379 0.808553 0.064 Uiso 1 1 calc R U . . .
C36 C 0.4653(14) 0.6547(8) 0.7082(14) 0.043(4) Uani 1 1 d . . . . .
H36 H 0.454211 0.632169 0.756995 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6928(13) 0.5359(7) 0.3852(12) 0.035(3) Uani 1 1 d . . . . .
C38 C 0.7155(14) 0.5884(8) 0.3603(14) 0.045(4) Uani 1 1 d . . . . .
H38 H 0.665459 0.606179 0.302822 0.054 Uiso 1 1 calc R U . . .
C39 C 0.8098(17) 0.6149(10) 0.4180(18) 0.056(5) Uani 1 1 d . . . . .
H39 H 0.823737 0.649671 0.398159 0.068 Uiso 1 1 calc R U . . .
C40 C 0.8831(17) 0.5901(10) 0.5047(17) 0.056(5) Uani 1 1 d . . . . .
H40 H 0.945282 0.608453 0.546556 0.067 Uiso 1 1 calc R U . . .
C41 C 0.8632(14) 0.5379(8) 0.5281(15) 0.046(4) Uani 1 1 d . . . . .
H41 H 0.913754 0.519941 0.584927 0.055 Uiso 1 1 calc R U . . .
C42 C 0.7696(13) 0.5116(8) 0.4693(13) 0.041(4) Uani 1 1 d . . . . .
H42 H 0.758188 0.476026 0.487378 0.049 Uiso 1 1 calc R U . . .
C43 C 0.5675(13) 0.4323(7) 0.2937(12) 0.034(3) Uani 1 1 d . . . . .
C44 C 0.4779(13) 0.3997(7) 0.2711(12) 0.033(3) Uani 1 1 d . . . . .
H44 H 0.416381 0.414571 0.275447 0.040 Uiso 1 1 calc R U . . .
C45 C 0.4777(17) 0.3459(8) 0.2422(16) 0.048(4) Uani 1 1 d . . . . .
H45 H 0.416560 0.324392 0.227173 0.058 Uiso 1 1 calc R U . . .
C46 C 0.5669(16) 0.3240(8) 0.2355(15) 0.045(4) Uani 1 1 d . . . . .
H46 H 0.566748 0.287392 0.215899 0.053 Uiso 1 1 calc R U . . .
C47 C 0.6559(15) 0.3548(8) 0.2569(14) 0.042(4) Uani 1 1 d . . . . .
H47 H 0.716665 0.339756 0.251118 0.051 Uiso 1 1 calc R U . . .
C48 C 0.6559(13) 0.4087(7) 0.2875(12) 0.035(3) Uani 1 1 d . . . . .
H48 H 0.718178 0.429478 0.304342 0.042 Uiso 1 1 calc R U . . .
C49 C 0.5008(12) 0.5383(6) 0.1894(13) 0.032(3) Uani 1 1 d . . . . .
C50 C 0.4412(13) 0.5862(7) 0.1721(12) 0.036(3) Uani 1 1 d . . . . .
H50 H 0.428640 0.602288 0.226854 0.044 Uiso 1 1 calc R U . . .
C51 C 0.4003(15) 0.6104(8) 0.0760(15) 0.047(4) Uani 1 1 d . . . . .
H51 H 0.360558 0.642667 0.065900 0.056 Uiso 1 1 calc R U . . .
C52 C 0.4178(15) 0.5873(9) -0.0045(13) 0.045(4) Uani 1 1 d . . . . .
H52 H 0.388198 0.603038 -0.070374 0.054 Uiso 1 1 calc R U . . .
C53 C 0.4782(16) 0.5414(9) 0.0112(13) 0.044(4) Uani 1 1 d . . . . .
H53 H 0.492779 0.526348 -0.043263 0.052 Uiso 1 1 calc R U . . .
C54 C 0.5177(13) 0.5171(7) 0.1064(12) 0.035(3) Uani 1 1 d . . . . .
H54 H 0.557575 0.484901 0.115323 0.042 Uiso 1 1 calc R U . . .
C55 C 0.7155(12) 0.5128(6) 0.7653(12) 0.033(3) Uani 1 1 d . . . . .
C56 C 0.6996(16) 0.5572(8) 0.8159(15) 0.047(4) Uani 1 1 d . . . . .
H56 H 0.634820 0.561534 0.824031 0.057 Uiso 1 1 calc R U . . .
C57 C 0.780(2) 0.5967(9) 0.8561(18) 0.059(5) Uani 1 1 d . . . . .
H57 H 0.769280 0.627229 0.890985 0.071 Uiso 1 1 calc R U . . .
C58 C 0.8737(17) 0.5909(9) 0.8446(18) 0.064(6) Uani 1 1 d . . . . .
H58 H 0.926597 0.617774 0.869974 0.077 Uiso 1 1 calc R U . . .
C59 C 0.8907(18) 0.5468(10) 0.797(2) 0.060(5) Uani 1 1 d . . . . .
H59 H 0.955870 0.542553 0.789742 0.072 Uiso 1 1 calc R U . . .
C60 C 0.8124(14) 0.5074(9) 0.7584(15) 0.047(4) Uani 1 1 d . . . . .
H60 H 0.826168 0.476244 0.726820 0.056 Uiso 1 1 calc R U . . .
C61 C 0.5648(12) 0.4382(7) 0.8081(12) 0.032(3) Uani 1 1 d . . . . .
C62 C 0.6320(14) 0.4382(8) 0.9094(12) 0.038(3) Uani 1 1 d . . . . .
H62 H 0.697160 0.456707 0.929030 0.046 Uiso 1 1 calc R U . . .
C63 C 0.6075(15) 0.4119(8) 0.9842(13) 0.041(4) Uani 1 1 d . . . . .
H63 H 0.655616 0.412053 1.053283 0.049 Uiso 1 1 calc R U . . .
C64 C 0.5110(16) 0.3854(8) 0.9557(14) 0.043(4) Uani 1 1 d . . . . .
H64 H 0.493520 0.367291 1.005801 0.052 Uiso 1 1 calc R U . . .
C65 C 0.4423(14) 0.3851(8) 0.8572(14) 0.041(4) Uani 1 1 d . . . . .
H65 H 0.376816 0.367054 0.838553 0.050 Uiso 1 1 calc R U . . .
C66 C 0.4678(14) 0.4117(7) 0.7823(13) 0.037(3) Uani 1 1 d . . . . .
H66 H 0.418885 0.411775 0.713506 0.044 Uiso 1 1 calc R U . . .
C67 C 0.6642(13) 0.4042(7) 0.6631(12) 0.034(3) Uani 1 1 d . . . . .
C68 C 0.6340(12) 0.3926(7) 0.5617(12) 0.034(3) Uani 1 1 d . . . . .
H68 H 0.585967 0.415265 0.511144 0.040 Uiso 1 1 calc R U . . .
C69 C 0.6776(18) 0.3442(8) 0.5327(16) 0.049(5) Uani 1 1 d . . . . .
H69 H 0.656073 0.334711 0.462904 0.058 Uiso 1 1 calc R U . . .
C70 C 0.7477(18) 0.3135(8) 0.6046(18) 0.051(5) Uani 1 1 d . . . . .
H70 H 0.775540 0.282429 0.584880 0.061 Uiso 1 1 calc R U . . .
C71 C 0.780(2) 0.3261(9) 0.7076(18) 0.054(5) Uani 1 1 d . . . . .
H71 H 0.831490 0.304720 0.758099 0.065 Uiso 1 1 calc R U . . .
C72 C 0.7361(18) 0.3711(9) 0.7345(15) 0.049(4) Uani 1 1 d . . . . .
H72 H 0.756245 0.379243 0.804754 0.058 Uiso 1 1 calc R U . . .
C73 C 0.1276(13) 0.3682(7) 0.5182(12) 0.034(3) Uani 1 1 d . . . . .
C74 C 0.0272(14) 0.3613(7) 0.4470(14) 0.040(4) Uani 1 1 d . . . . .
H74 H 0.017470 0.346043 0.382778 0.048 Uiso 1 1 calc R U . . .
C75 C -0.0603(15) 0.3760(9) 0.4662(18) 0.053(5) Uani 1 1 d . . . . .
H75 H -0.128613 0.372239 0.414451 0.063 Uiso 1 1 calc R U . . .
C76 C -0.0481(17) 0.3963(9) 0.5607(17) 0.050(5) Uani 1 1 d . . . . .
H76 H -0.108212 0.403236 0.575893 0.061 Uiso 1 1 calc R U . . .
C77 C 0.0530(18) 0.4065(10) 0.6342(15) 0.053(5) Uani 1 1 d . . . . .
H77 H 0.062285 0.423498 0.696942 0.063 Uiso 1 1 calc R U . . .
C78 C 0.1380(15) 0.3911(9) 0.6130(14) 0.046(4) Uani 1 1 d . . . . .
H78 H 0.206564 0.396060 0.663768 0.055 Uiso 1 1 calc R U . . .
C79 C 0.3365(13) 0.3087(7) 0.5973(12) 0.035(3) Uani 1 1 d . . . . .
C80 C 0.4435(13) 0.3061(7) 0.6222(14) 0.040(4) Uani 1 1 d . . . . .
H80 H 0.474482 0.329052 0.588195 0.048 Uiso 1 1 calc R U . . .
C81 C 0.5069(16) 0.2706(10) 0.6962(17) 0.056(5) Uani 1 1 d . . . . .
H81 H 0.580365 0.269108 0.711995 0.067 Uiso 1 1 calc R U . . .
C82 C 0.462(2) 0.2374(10) 0.7470(18) 0.065(6) Uani 1 1 d . . . . .
H82 H 0.504650 0.213667 0.798720 0.078 Uiso 1 1 calc R U . . .
C83 C 0.356(2) 0.2388(9) 0.7226(17) 0.060(6) Uani 1 1 d . . . . .
H83 H 0.325876 0.215588 0.756631 0.071 Uiso 1 1 calc R U . . .
C84 C 0.2927(16) 0.2742(8) 0.6480(15) 0.046(4) Uani 1 1 d . . . . .
H84 H 0.219111 0.274873 0.631579 0.055 Uiso 1 1 calc R U . . .
C85 C 0.2097(13) 0.3153(7) 0.3705(12) 0.033(3) Uani 1 1 d . . . . .
C86 C 0.2082(13) 0.3392(8) 0.2801(13) 0.040(4) Uani 1 1 d . . . . .
H86 H 0.225693 0.376267 0.280238 0.048 Uiso 1 1 calc R U . . .
C87 C 0.1818(16) 0.3097(9) 0.1913(14) 0.049(5) Uani 1 1 d . . . . .
H87 H 0.182925 0.326179 0.131475 0.059 Uiso 1 1 calc R U . . .
C88 C 0.1537(18) 0.2560(11) 0.1899(16) 0.058(6) Uani 1 1 d . . . . .
H88 H 0.134923 0.235844 0.128628 0.070 Uiso 1 1 calc R U . . .
C89 C 0.1528(16) 0.2316(9) 0.2763(16) 0.051(5) Uani 1 1 d . . . . .
H89 H 0.133789 0.194745 0.275193 0.061 Uiso 1 1 calc R U . . .
C90 C 0.1804(16) 0.2619(8) 0.3657(15) 0.046(4) Uani 1 1 d . . . . .
H90 H 0.178921 0.245163 0.425136 0.056 Uiso 1 1 calc R U . . .
C91 C 0.1929(19) 0.2327(10) -0.0635(16) 0.054(5) Uani 1 1 d . . . . .
C92 C 0.278(2) 0.2665(9) -0.031(2) 0.062(5) Uani 1 1 d . . . . .
H92 H 0.266901 0.304017 -0.025432 0.074 Uiso 1 1 calc R U . . .
C93 C 0.380(2) 0.2482(11) -0.005(2) 0.064(6) Uani 1 1 d . . . . .
H93 H 0.437359 0.272682 0.020396 0.076 Uiso 1 1 calc R U . . .
C94 C 0.398(2) 0.1953(10) -0.0151(18) 0.059(5) Uani 1 1 d . . . . .
H94 H 0.467307 0.182504 -0.000020 0.070 Uiso 1 1 calc R U . . .
C95 C 0.315(2) 0.1606(10) -0.0476(19) 0.065(6) Uani 1 1 d . . . . .
H95 H 0.326526 0.123375 -0.054017 0.078 Uiso 1 1 calc R U . . .
C96 C 0.213(2) 0.1787(9) -0.072(2) 0.062(6) Uani 1 1 d . . . . .
H96 H 0.156189 0.153707 -0.093653 0.075 Uiso 1 1 calc R U . . .
C97 C 0.082(2) 0.2534(12) -0.0944(19) 0.066(6) Uani 1 1 d . . . . .
H97A H 0.079844 0.280285 -0.044850 0.100 Uiso 1 1 calc R U . . .
H97B H 0.035219 0.223381 -0.096456 0.100 Uiso 1 1 calc R U . . .
H97C H 0.059301 0.270017 -0.162051 0.100 Uiso 1 1 calc R U . . .
C98 C -0.1663(15) 0.3047(8) 0.0684(14) 0.044(4) Uani 1 1 d . . . . .
C99 C -0.2699(16) 0.2884(10) 0.0187(16) 0.053(5) Uani 1 1 d . . . . .
H99 H -0.310909 0.302140 -0.047163 0.063 Uiso 1 1 calc R U . . .
C100 C -0.3126(19) 0.2528(11) 0.064(3) 0.074(8) Uani 1 1 d . . . . .
H100 H -0.383265 0.241569 0.028566 0.088 Uiso 1 1 calc R U . . .
C101 C -0.259(2) 0.2325(10) 0.159(3) 0.069(7) Uani 1 1 d . . . . .
H101 H -0.291537 0.208046 0.189034 0.083 Uiso 1 1 calc R U . . .
C102 C -0.155(2) 0.2483(10) 0.212(2) 0.063(6) Uani 1 1 d . . . . .
H102 H -0.115216 0.233969 0.277495 0.076 Uiso 1 1 calc R U . . .
C103 C -0.1098(15) 0.2850(8) 0.1672(15) 0.047(4) Uani 1 1 d . . . . .
H103 H -0.039904 0.297080 0.204013 0.056 Uiso 1 1 calc R U . . .
C104 C -0.114(2) 0.3414(11) 0.0203(17) 0.060(5) Uani 1 1 d . . . . .
H10A H -0.121997 0.327082 -0.046389 0.089 Uiso 1 1 calc R U . . .
H10B H -0.039433 0.344392 0.063929 0.089 Uiso 1 1 calc R U . . .
H10C H -0.146955 0.377162 0.011502 0.089 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -2.4164 10.2820 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -2 0.0956
0 2 1 0.0941
0 1 0 0.1030
0 -1 0 0.1068
0 -2 1 0.0891
0 2 -1 0.1122
-3 15 1 0.1010
-4 12 6 0.1236
1 -2 2 0.0787
-1 2 -1 0.0911
-7 9 1 0.0899
7 -9 -2 0.1298
5 -2 5 0.0639
-2 1 -1 0.0781
-9 3 1 0.0812
-1 -1 -1 0.0701
-8 -5 0 0.0570
2 2 1 0.0625
1 1 1 0.0622
-5 -12 5 0.0860
9 1 -5 0.0896
8 2 0 0.0722
-8 0 0 0.0589
3 -1 -9 0.0650
-7 -10 1 0.0647
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
Cs1 Pr1 Cs2 129.95(3) . . ?
O1 Pr1 Cs1 64.2(3) . . ?
O1 Pr1 Cs2 126.6(3) . . ?
O1 Pr1 O3 90.8(4) . . ?
O1 Pr1 O4 175.7(4) . . ?
O2 Pr1 Cs1 50.1(3) . . ?
O2 Pr1 Cs2 80.2(3) . . ?
O2 Pr1 O1 87.7(4) . . ?
O2 Pr1 O3 112.3(4) . . ?
O2 Pr1 O4 92.9(4) . . ?
O3 Pr1 Cs1 147.5(3) . . ?
O3 Pr1 Cs2 49.1(3) . . ?
O3 Pr1 O4 85.0(4) . . ?
O4 Pr1 Cs1 119.3(3) . . ?
O4 Pr1 Cs2 49.4(3) . . ?
O5 Pr1 Cs1 65.1(4) . . ?
O5 Pr1 Cs2 144.4(3) . . ?
O5 Pr1 O1 88.7(4) . . ?
O5 Pr1 O2 108.8(5) . . ?
O5 Pr1 O3 138.8(5) . . ?
O5 Pr1 O4 95.1(5) . . ?
O2 Cs1 O1 54.5(3) . . ?
O2 Cs1 C1 91.2(3) . . ?
O2 Cs1 C2 93.9(4) . . ?
O2 Cs1 C5 130.7(3) . . ?
O2 Cs1 C6 109.7(4) . . ?
O2 Cs1 C41 126.7(4) . 1_455 ?
O2 Cs1 C73 108.1(4) . . ?
O2 Cs1 C74 128.8(4) . . ?
O2 Cs1 C75 147.7(4) . . ?
O2 Cs1 C77 118.3(4) . . ?
O2 Cs1 C78 104.4(4) . . ?
C1 Cs1 O1 46.7(3) . . ?
C1 Cs1 C2 22.2(4) . . ?
C1 Cs1 C5 39.8(4) . . ?
C1 Cs1 C41 117.7(4) . 1_455 ?
C1 Cs1 C74 94.1(4) . . ?
C1 Cs1 C75 101.7(5) . . ?
C1 Cs1 C77 139.3(5) . . ?
C1 Cs1 C78 130.3(4) . . ?
C2 Cs1 O1 63.4(3) . . ?
C5 Cs1 O1 79.6(3) . . ?
C5 Cs1 C2 44.5(4) . . ?
C5 Cs1 C41 91.2(4) . 1_455 ?
C6 Cs1 O1 57.3(3) . . ?
C6 Cs1 C1 23.3(4) . . ?
C6 Cs1 C2 38.9(4) . . ?
C6 Cs1 C5 22.3(4) . . ?
C6 Cs1 C41 112.7(4) . 1_455 ?
C6 Cs1 C74 71.6(4) . . ?
C6 Cs1 C75 78.6(5) . . ?
C6 Cs1 C77 116.1(5) . . ?
C6 Cs1 C78 110.0(5) . . ?
C41 Cs1 O1 161.9(4) 1_455 . ?
C41 Cs1 C2 99.2(4) 1_455 . ?
C73 Cs1 O1 90.2(3) . . ?
C73 Cs1 C1 106.5(4) . . ?
C73 Cs1 C2 126.0(4) . . ?
C73 Cs1 C5 86.9(4) . . ?
C73 Cs1 C6 87.0(4) . . ?
C73 Cs1 C41 104.9(4) . 1_455 ?
C73 Cs1 C74 23.0(4) . . ?
C73 Cs1 C75 39.9(4) . . ?
C73 Cs1 C77 40.5(4) . . ?
C73 Cs1 C78 23.8(4) . . ?
C74 Cs1 O1 95.5(4) . . ?
C74 Cs1 C2 109.0(4) . . ?
C74 Cs1 C5 66.1(4) . . ?
C74 Cs1 C41 94.8(4) . 1_455 ?
C74 Cs1 C75 22.3(4) . . ?
C74 Cs1 C77 46.0(5) . . ?
C75 Cs1 O1 116.1(4) . . ?
C75 Cs1 C2 109.2(5) . . ?
C75 Cs1 C5 65.0(5) . . ?
C75 Cs1 C41 72.7(5) . 1_455 ?
C75 Cs1 C77 38.8(5) . . ?
C77 Cs1 O1 129.1(4) . . ?
C77 Cs1 C2 147.0(5) . . ?
C77 Cs1 C5 103.7(5) . . ?
C77 Cs1 C41 68.0(5) . 1_455 ?
C78 Cs1 O1 107.3(4) . . ?
C78 Cs1 C2 148.7(5) . . ?
C78 Cs1 C5 105.9(5) . . ?
C78 Cs1 C41 90.1(5) . 1_455 ?
C78 Cs1 C74 40.0(4) . . ?
C78 Cs1 C75 45.4(5) . . ?
C78 Cs1 C77 22.1(5) . . ?
O3 Cs2 O4 60.2(3) . . ?
O3 Cs2 C31 99.0(4) . . ?
O3 Cs2 C32 99.4(4) . . ?
O3 Cs2 C33 117.7(5) . . ?
O3 Cs2 C34 138.4(4) . . ?
O3 Cs2 C35 137.3(4) . . ?
O3 Cs2 C37 50.9(3) . . ?
O3 Cs2 C38 65.9(4) . . ?
O3 Cs2 C42 63.7(3) . . ?
O3 Cs2 C55 102.6(3) . . ?
O3 Cs2 C56 121.2(4) . . ?
O4 Cs2 C31 78.6(3) . . ?
O4 Cs2 C32 98.0(4) . . ?
O4 Cs2 C33 117.9(4) . . ?
O4 Cs2 C34 116.4(4) . . ?
O4 Cs2 C35 97.0(4) . . ?
O4 Cs2 C37 95.3(4) . . ?
O4 Cs2 C38 117.7(4) . . ?
O4 Cs2 C42 88.8(4) . . ?
O4 Cs2 C55 52.1(3) . . ?
O4 Cs2 C56 63.1(4) . . ?
C31 Cs2 C35 38.6(4) . . ?
C31 Cs2 C38 140.1(4) . . ?
C32 Cs2 C31 22.4(4) . . ?
C32 Cs2 C34 39.1(5) . . ?
C32 Cs2 C35 44.9(5) . . ?
C32 Cs2 C38 119.8(4) . . ?
C32 Cs2 C42 155.5(4) . . ?
C33 Cs2 C31 39.3(4) . . ?
C33 Cs2 C32 22.6(5) . . ?
C33 Cs2 C34 22.2(6) . . ?
C33 Cs2 C35 38.3(6) . . ?
C33 Cs2 C38 113.2(5) . . ?
C33 Cs2 C42 150.9(5) . . ?
C34 Cs2 C31 45.1(4) . . ?
C34 Cs2 C35 21.2(5) . . ?
C34 Cs2 C38 124.3(5) . . ?
C37 Cs2 C31 145.6(4) . . ?
C37 Cs2 C32 132.8(4) . . ?
C37 Cs2 C33 133.3(5) . . ?
C37 Cs2 C34 147.1(5) . . ?
C37 Cs2 C35 167.7(5) . . ?
C37 Cs2 C38 22.8(4) . . ?
C37 Cs2 C42 22.7(4) . . ?
C37 Cs2 C56 124.1(4) . . ?
C38 Cs2 C35 145.0(5) . . ?
C42 Cs2 C31 162.3(4) . . ?
C42 Cs2 C34 152.0(5) . . ?
C42 Cs2 C35 157.7(4) . . ?
C42 Cs2 C38 38.5(4) . . ?
C55 Cs2 C31 100.1(4) . . ?
C55 Cs2 C32 121.4(4) . . ?
C55 Cs2 C33 123.6(5) . . ?
C55 Cs2 C34 104.0(5) . . ?
C55 Cs2 C35 85.4(5) . . ?
C55 Cs2 C37 102.4(4) . . ?
C55 Cs2 C38 118.8(4) . . ?
C55 Cs2 C42 81.2(4) . . ?
C55 Cs2 C56 23.1(4) . . ?
C56 Cs2 C31 83.5(4) . . ?
C56 Cs2 C32 102.2(5) . . ?
C56 Cs2 C33 100.8(5) . . ?
C56 Cs2 C34 81.0(5) . . ?
C56 Cs2 C35 62.6(5) . . ?
C56 Cs2 C38 136.3(5) . . ?
C56 Cs2 C42 101.9(4) . . ?
O1 Si1 Cs1 59.2(4) . . ?
O1 Si1 C1 109.2(6) . . ?
O1 Si1 C7 113.4(7) . . ?
O1 Si1 C13 112.3(7) . . ?
C1 Si1 Cs1 53.0(4) . . ?
C7 Si1 Cs1 141.1(5) . . ?
C7 Si1 C1 106.2(7) . . ?
C13 Si1 Cs1 109.0(5) . . ?
C13 Si1 C1 106.6(7) . . ?
C13 Si1 C7 108.7(7) . . ?
O2 Si2 Cs1 54.9(5) . . ?
O2 Si2 C19 108.5(7) . . ?
O2 Si2 C25 111.8(7) . . ?
O2 Si2 C31 113.3(7) . . ?
C19 Si2 Cs1 74.0(5) . . ?
C19 Si2 C31 110.9(7) . . ?
C25 Si2 Cs1 82.9(6) . . ?
C25 Si2 C19 106.8(7) . . ?
C25 Si2 C31 105.4(8) . . ?
C31 Si2 Cs1 167.9(5) . . ?
O3 Si3 Cs2 48.2(4) . . ?
O3 Si3 C37 108.3(6) . . ?
O3 Si3 C43 112.5(7) . . ?
O3 Si3 C49 113.3(7) . . ?
C37 Si3 Cs2 60.8(5) . . ?
C43 Si3 Cs2 135.4(5) . . ?
C43 Si3 C37 110.3(8) . . ?
C49 Si3 Cs2 118.9(5) . . ?
C49 Si3 C37 106.6(7) . . ?
C49 Si3 C43 105.6(7) . . ?
O4 Si4 Cs2 50.6(4) . . ?
O4 Si4 C55 109.5(7) . . ?
O4 Si4 C61 115.7(6) . . ?
O4 Si4 C67 112.7(7) . . ?
C55 Si4 Cs2 60.7(5) . . ?
C55 Si4 C67 106.0(7) . . ?
C61 Si4 Cs2 140.8(5) . . ?
C61 Si4 C55 106.5(7) . . ?
C61 Si4 C67 105.8(7) . . ?
C67 Si4 Cs2 113.3(5) . . ?
O5 Si5 Cs1 61.0(5) . . ?
O5 Si5 C73 109.7(8) . . ?
O5 Si5 C79 114.0(7) . . ?
O5 Si5 C85 112.3(7) . . ?
C73 Si5 Cs1 51.7(5) . . ?
C79 Si5 Cs1 141.8(5) . . ?
C79 Si5 C73 106.7(7) . . ?
C85 Si5 Cs1 109.9(5) . . ?
C85 Si5 C73 107.2(7) . . ?
C85 Si5 C79 106.6(7) . . ?
Pr1 O1 Cs1 81.8(3) . . ?
Si1 O1 Pr1 161.9(8) . . ?
Si1 O1 Cs1 99.1(5) . . ?
Pr1 O2 Cs1 96.1(4) . . ?
Si2 O2 Pr1 155.9(8) . . ?
Si2 O2 Cs1 100.6(5) . . ?
Pr1 O3 Cs2 96.8(3) . . ?
Si3 O3 Pr1 150.0(7) . . ?
Si3 O3 Cs2 109.3(5) . . ?
Pr1 O4 Cs2 96.3(4) . . ?
Si4 O4 Pr1 151.1(8) . . ?
Si4 O4 Cs2 105.7(5) . . ?
Pr1 O5 Cs1 81.3(4) . . ?
Si5 O5 Pr1 171.9(8) . . ?
Si5 O5 Cs1 97.1(6) . . ?
Si1 C1 Cs1 101.0(6) . . ?
C2 C1 Cs1 88.0(10) . . ?
C2 C1 Si1 121.4(12) . . ?
C6 C1 Cs1 76.9(9) . . ?
C6 C1 Si1 120.7(13) . . ?
C6 C1 C2 117.8(15) . . ?
Cs1 C2 H2 114.3 . . ?
C1 C2 Cs1 69.8(10) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(17) . . ?
C3 C2 Cs1 86.3(13) . . ?
C3 C2 H2 120.0 . . ?
Cs1 C3 H3 119.0 . . ?
C2 C3 Cs1 72.5(13) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 Cs1 79.4(13) . . ?
C4 C3 C2 120.1(19) . . ?
C4 C3 H3 120.0 . . ?
Cs1 C4 H4 120.0 . . ?
C3 C4 Cs1 79.8(13) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 Cs1 71.4(11) . . ?
C5 C4 C3 120.4(16) . . ?
C5 C4 H4 119.8 . . ?
Cs1 C5 H5 112.5 . . ?
C4 C5 Cs1 87.9(12) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(18) . . ?
C6 C5 Cs1 69.5(11) . . ?
C6 C5 H5 120.4 . . ?
Cs1 C6 H6 102.4 . . ?
C1 C6 Cs1 79.8(10) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 Cs1 88.2(11) . . ?
C5 C6 C1 122.4(18) . . ?
C5 C6 H6 118.8 . . ?
C8 C7 Si1 123.0(13) . . ?
C8 C7 C12 119.1(16) . . ?
C12 C7 Si1 117.9(12) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(17) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(19) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(17) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(18) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.7(17) . . ?
C11 C12 H12 120.1 . . ?
C14 C13 Si1 121.7(13) . . ?
C18 C13 Si1 121.1(12) . . ?
C18 C13 C14 117.2(16) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.7(16) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(16) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(17) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(17) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 121.3(16) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
Si2 C19 Cs1 76.8(5) . . ?
C20 C19 Cs1 104.2(10) . . ?
C20 C19 Si2 122.8(12) . . ?
C24 C19 Cs1 85.8(10) . . ?
C24 C19 Si2 120.0(11) . . ?
C24 C19 C20 117.2(14) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.6(16) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.4(16) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(15) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(17) . . ?
C24 C23 H23 120.4 . . ?
Cs1 C24 H24 85.8 . . ?
C19 C24 Cs1 73.3(10) . . ?
C19 C24 C23 121.3(15) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 Cs1 111.0(12) . . ?
C23 C24 H24 119.3 . . ?
C26 C25 Si2 123.1(14) . . ?
C26 C25 C30 114.5(19) . . ?
C30 C25 Si2 122.3(17) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 122(2) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 122(3) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119(2) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119(2) . . ?
C30 C29 H29 120.3 . . ?
C25 C30 H30 118.2 . . ?
C29 C30 C25 124(3) . . ?
C29 C30 H30 118.2 . . ?
Si2 C31 Cs2 111.7(7) . . ?
C32 C31 Cs2 74.8(10) . . ?
C32 C31 Si2 117.0(14) . . ?
C36 C31 Cs2 83.2(11) . . ?
C36 C31 Si2 124.8(13) . . ?
C36 C31 C32 118.1(18) . . ?
Cs2 C32 H32 110.1 . . ?
C31 C32 Cs2 82.8(11) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 Cs2 77.3(13) . . ?
C33 C32 C31 120(2) . . ?
C33 C32 H32 120.0 . . ?
Cs2 C33 H33 107.0 . . ?
C32 C33 Cs2 80.0(13) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 Cs2 83.3(14) . . ?
C34 C33 C32 120.6(19) . . ?
C34 C33 H33 119.7 . . ?
Cs2 C34 H34 112.0 . . ?
C33 C34 Cs2 74.5(13) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 Cs2 84.2(13) . . ?
C35 C34 C33 121(2) . . ?
C35 C34 H34 119.5 . . ?
Cs2 C35 H35 116.0 . . ?
C34 C35 Cs2 74.6(12) . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118(2) . . ?
C36 C35 Cs2 79.3(11) . . ?
C36 C35 H35 120.9 . . ?
Cs2 C36 H36 117.4 . . ?
C31 C36 Cs2 75.4(10) . . ?
C31 C36 C35 122.0(19) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 Cs2 78.8(11) . . ?
C35 C36 H36 119.0 . . ?
Si3 C37 Cs2 90.7(5) . . ?
C38 C37 Cs2 86.8(10) . . ?
C38 C37 Si3 120.3(13) . . ?
C42 C37 Cs2 85.0(10) . . ?
C42 C37 Si3 122.7(14) . . ?
C42 C37 C38 116.4(16) . . ?
Cs2 C38 H38 106.2 . . ?
C37 C38 Cs2 70.4(9) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 Cs2 93.7(13) . . ?
C39 C38 C37 122.0(19) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120(2) . . ?
C40 C39 H39 120.0 . . ?
Cs1 C40 H40 83.9 1_655 . ?
C39 C40 Cs1 112.8(15) . 1_655 ?
C39 C40 H40 120.7 . . ?
C41 C40 Cs1 73.8(12) . 1_655 ?
C41 C40 C39 118.6(19) . . ?
C41 C40 H40 120.7 . . ?
Cs1 C41 H41 75.0 1_655 . ?
C40 C41 Cs1 84.9(12) . 1_655 ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 120.9(19) . . ?
C42 C41 Cs1 110.1(12) . 1_655 ?
C42 C41 H41 119.5 . . ?
Cs2 C42 H42 105.1 . . ?
C37 C42 Cs2 72.4(9) . . ?
C37 C42 C41 122.1(19) . . ?
C37 C42 H42 118.9 . . ?
C41 C42 Cs2 92.9(12) . . ?
C41 C42 H42 118.9 . . ?
C44 C43 Si3 118.9(13) . . ?
C48 C43 Si3 123.5(12) . . ?
C48 C43 C44 117.4(16) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(16) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.7(18) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(18) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.3(17) . . ?
C48 C47 H47 120.4 . . ?
C43 C48 C47 121.8(16) . . ?
C43 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C50 C49 Si3 121.7(12) . . ?
C54 C49 Si3 121.6(13) . . ?
C54 C49 C50 116.6(15) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.3(16) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 119.9(18) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.8(16) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.1(16) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 H54 118.9 . . ?
C53 C54 C49 122.1(17) . . ?
C53 C54 H54 118.9 . . ?
Si4 C55 Cs2 90.4(5) . . ?
C56 C55 Cs2 82.1(11) . . ?
C56 C55 Si4 119.5(14) . . ?
C56 C55 C60 117.9(17) . . ?
C60 C55 Cs2 95.0(11) . . ?
C60 C55 Si4 122.5(14) . . ?
Cs2 C56 H56 98.1 . . ?
C55 C56 Cs2 74.8(10) . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 119.9(19) . . ?
C57 C56 Cs2 97.0(14) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120(2) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 120(2) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120(2) . . ?
C60 C59 H59 119.9 . . ?
Cs2 C60 H60 110.2 . . ?
C55 C60 Cs2 63.5(10) . . ?
C55 C60 C59 122(2) . . ?
C55 C60 H60 119.2 . . ?
C59 C60 Cs2 96.3(14) . . ?
C59 C60 H60 119.2 . . ?
C62 C61 Si4 122.8(12) . . ?
C62 C61 C66 117.4(15) . . ?
C66 C61 Si4 119.3(12) . . ?
C61 C62 H62 118.9 . . ?
C61 C62 C63 122.2(17) . . ?
C63 C62 H62 118.9 . . ?
C62 C63 H63 120.5 . . ?
C64 C63 C62 118.9(17) . . ?
C64 C63 H63 120.5 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.6(16) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0(18) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 120.8(16) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C68 C67 Si4 119.8(13) . . ?
C68 C67 C72 119.3(16) . . ?
C72 C67 Si4 121.0(12) . . ?
C67 C68 H68 120.8 . . ?
C67 C68 C69 118.4(17) . . ?
C69 C68 H68 120.8 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(17) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121.3(18) . . ?
C71 C70 H70 119.4 . . ?
C70 C71 H71 120.9 . . ?
C70 C71 C72 118(2) . . ?
C72 C71 H71 120.9 . . ?
C67 C72 C71 122.6(18) . . ?
C67 C72 H72 118.7 . . ?
C71 C72 H72 118.7 . . ?
Si5 C73 Cs1 102.3(6) . . ?
C74 C73 Cs1 81.5(10) . . ?
C74 C73 Si5 123.9(13) . . ?
C74 C73 C78 117.0(16) . . ?
C78 C73 Cs1 80.9(11) . . ?
C78 C73 Si5 118.9(13) . . ?
Cs1 C74 H74 109.8 . . ?
C73 C74 Cs1 75.5(10) . . ?
C73 C74 H74 119.1 . . ?
C73 C74 C75 121.9(18) . . ?
C75 C74 Cs1 85.4(12) . . ?
C75 C74 H74 119.1 . . ?
Cs1 C75 H75 113.5 . . ?
C74 C75 Cs1 72.3(12) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 Cs1 84.6(13) . . ?
C76 C75 C74 120.1(19) . . ?
C76 C75 H75 120.0 . . ?
Cs1 C76 H76 123.5 . . ?
C75 C76 Cs1 74.0(12) . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.0(19) . . ?
C77 C76 Cs1 74.0(12) . . ?
C77 C76 H76 120.0 . . ?
Cs1 C77 H77 113.3 . . ?
C76 C77 Cs1 84.2(12) . . ?
C76 C77 H77 120.9 . . ?
C78 C77 Cs1 72.1(12) . . ?
C78 C77 C76 118.2(19) . . ?
C78 C77 H77 120.9 . . ?
Cs1 C78 H78 109.9 . . ?
C73 C78 Cs1 75.3(10) . . ?
C73 C78 H78 118.7 . . ?
C77 C78 Cs1 85.7(13) . . ?
C77 C78 C73 122.7(18) . . ?
C77 C78 H78 118.7 . . ?
C80 C79 Si5 120.8(13) . . ?
C80 C79 C84 118.2(17) . . ?
C84 C79 Si5 121.0(14) . . ?
C79 C80 H80 119.3 . . ?
C79 C80 C81 121.4(18) . . ?
C81 C80 H80 119.3 . . ?
C80 C81 H81 120.3 . . ?
C80 C81 C82 119.3(19) . . ?
C82 C81 H81 120.3 . . ?
C81 C82 H82 119.9 . . ?
C83 C82 C81 120.2(18) . . ?
C83 C82 H82 119.9 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120(2) . . ?
C84 C83 H83 119.8 . . ?
C79 C84 H84 119.8 . . ?
C83 C84 C79 120(2) . . ?
C83 C84 H84 119.8 . . ?
C86 C85 Si5 121.1(13) . . ?
C90 C85 Si5 121.6(13) . . ?
C90 C85 C86 117.3(16) . . ?
C85 C86 H86 119.4 . . ?
C87 C86 C85 121.2(19) . . ?
C87 C86 H86 119.4 . . ?
C86 C87 H87 120.1 . . ?
C86 C87 C88 119.7(19) . . ?
C88 C87 H87 120.1 . . ?
C87 C88 H88 119.7 . . ?
C89 C88 C87 120.7(18) . . ?
C89 C88 H88 119.7 . . ?
C88 C89 H89 120.5 . . ?
C88 C89 C90 119(2) . . ?
C90 C89 H89 120.5 . . ?
C85 C90 C89 122.2(19) . . ?
C85 C90 H90 118.9 . . ?
C89 C90 H90 118.9 . . ?
C92 C91 C96 117(2) . . ?
C92 C91 C97 122(2) . . ?
C96 C91 C97 121(2) . . ?
C91 C92 H92 118.7 . . ?
C91 C92 C93 123(2) . . ?
C93 C92 H92 118.7 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 120(2) . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.6 . . ?
C93 C94 C95 119(2) . . ?
C95 C94 H94 120.6 . . ?
C94 C95 H95 119.3 . . ?
C94 C95 C96 121(2) . . ?
C96 C95 H95 119.3 . . ?
C91 C96 C95 121(2) . . ?
C91 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C103 118(2) . . ?
C99 C98 C104 122(2) . . ?
C103 C98 C104 119.7(19) . . ?
C98 C99 H99 120.1 . . ?
C100 C99 C98 120(2) . . ?
C100 C99 H99 120.1 . . ?
C99 C100 H100 118.5 . . ?
C101 C100 C99 123(2) . . ?
C101 C100 H100 118.5 . . ?
C100 C101 H101 120.5 . . ?
C100 C101 C102 119(2) . . ?
C102 C101 H101 120.5 . . ?
C101 C102 H102 120.4 . . ?
C103 C102 C101 119(2) . . ?
C103 C102 H102 120.4 . . ?
C98 C103 H103 119.6 . . ?
C102 C103 C98 121(2) . . ?
C102 C103 H103 119.6 . . ?
C98 C104 H10A 109.5 . . ?
C98 C104 H10B 109.5 . . ?
C98 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 Cs1 4.0735(13) . ?
Pr1 Cs2 4.0918(13) . ?
Pr1 O1 2.300(10) . ?
Pr1 O2 2.284(12) . ?
Pr1 O3 2.312(11) . ?
Pr1 O4 2.318(9) . ?
Pr1 O5 2.279(11) . ?
Cs1 O1 3.705(11) . ?
Cs1 O2 3.141(13) . ?
Cs1 C1 3.466(14) . ?
Cs1 C2 3.69(2) . ?
Cs1 C5 3.66(2) . ?
Cs1 C6 3.430(18) . ?
Cs1 C41 3.665(19) 1_455 ?
Cs1 C73 3.405(17) . ?
Cs1 C74 3.477(18) . ?
Cs1 C75 3.64(2) . ?
Cs1 C77 3.64(2) . ?
Cs1 C78 3.48(2) . ?
Cs2 O3 3.113(11) . ?
Cs2 O4 3.126(13) . ?
Cs2 C31 3.646(17) . ?
Cs2 C32 3.55(2) . ?
Cs2 C33 3.51(2) . ?
Cs2 C34 3.62(2) . ?
Cs2 C35 3.73(2) . ?
Cs2 C37 3.440(15) . ?
Cs2 C38 3.646(18) . ?
Cs2 C42 3.596(18) . ?
Cs2 C55 3.396(16) . ?
Cs2 C56 3.48(2) . ?
Si1 O1 1.594(11) . ?
Si1 C1 1.899(15) . ?
Si1 C7 1.894(16) . ?
Si1 C13 1.876(16) . ?
Si2 O2 1.595(12) . ?
Si2 C19 1.888(15) . ?
Si2 C25 1.881(18) . ?
Si2 C31 1.888(18) . ?
Si3 O3 1.598(10) . ?
Si3 C37 1.886(17) . ?
Si3 C43 1.880(18) . ?
Si3 C49 1.869(17) . ?
Si4 O4 1.627(11) . ?
Si4 C55 1.885(16) . ?
Si4 C61 1.882(16) . ?
Si4 C67 1.889(18) . ?
Si5 O5 1.590(12) . ?
Si5 C73 1.903(17) . ?
Si5 C79 1.888(17) . ?
Si5 C85 1.880(17) . ?
C1 C2 1.40(2) . ?
C1 C6 1.39(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.41(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.36(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.38(2) . ?
C7 C12 1.40(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.37(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.35(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.40(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.40(2) . ?
C13 C18 1.39(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.40(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.37(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.39(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.40(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.41(2) . ?
C19 C24 1.38(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.38(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.39(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.41(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(3) . ?
C25 C30 1.40(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.39(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.34(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.38(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.36(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.40(2) . ?
C31 C36 1.37(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.38(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.38(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.36(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.41(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.42(3) . ?
C37 C42 1.39(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.40(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.40(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.39(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.40(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.40(2) . ?
C43 C48 1.39(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.40(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.38(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.38(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.41(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.41(2) . ?
C49 C54 1.39(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.40(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.38(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.38(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.39(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.38(3) . ?
C55 C60 1.39(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.43(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.37(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.35(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.40(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.38(2) . ?
C61 C66 1.41(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.40(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.40(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.35(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.41(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.37(2) . ?
C67 C72 1.38(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.47(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.34(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.39(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.39(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.37(2) . ?
C73 C78 1.42(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.39(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.38(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.41(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.37(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.38(2) . ?
C79 C84 1.40(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.39(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.39(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.36(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.40(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.41(2) . ?
C85 C90 1.38(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.38(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.39(4) . ?
C88 H88 0.9500 . ?
C88 C89 1.37(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.40(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.37(4) . ?
C91 C96 1.38(3) . ?
C91 C97 1.51(4) . ?
C92 H92 0.9500 . ?
C92 C93 1.39(4) . ?
C93 H93 0.9500 . ?
C93 C94 1.35(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.37(4) . ?
C95 H95 0.9500 . ?
C95 C96 1.38(4) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.39(3) . ?
C98 C103 1.40(3) . ?
C98 C104 1.48(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.36(4) . ?
C100 H100 0.9500 . ?
C100 C101 1.36(5) . ?
C101 H101 0.9500 . ?
C101 C102 1.39(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.39(3) . ?
C103 H103 0.9500 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
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
Cs1 Si1 O1 Pr1 -91(2) . . . . ?
Cs1 Si1 C1 C2 94.5(15) . . . . ?
Cs1 Si1 C1 C6 -81.2(13) . . . . ?
Cs1 Si1 C7 C8 64.5(17) . . . . ?
Cs1 Si1 C7 C12 -114.8(12) . . . . ?
Cs1 Si1 C13 C14 -134.6(12) . . . . ?
Cs1 Si1 C13 C18 42.1(14) . . . . ?
Cs1 Si2 O2 Pr1 -132.9(19) . . . . ?
Cs1 Si2 C19 C20 -98.6(14) . . . . ?
Cs1 Si2 C19 C24 77.3(13) . . . . ?
Cs1 Si2 C25 C26 -37.1(14) . . . . ?
Cs1 Si2 C25 C30 140.6(15) . . . . ?
Cs1 Si2 C31 Cs2 1(3) . . . . ?
Cs1 Si2 C31 C32 84(3) . . . . ?
Cs1 Si2 C31 C36 -96(3) . . . . ?
Cs1 Si5 C79 C80 -109.0(14) . . . . ?
Cs1 Si5 C79 C84 74.3(17) . . . . ?
Cs1 Si5 C85 C86 53.2(14) . . . . ?
Cs1 Si5 C85 C90 -127.2(14) . . . . ?
Cs1 C1 C2 C3 -73(2) . . . . ?
Cs1 C1 C6 C5 81.3(17) . . . . ?
Cs1 C2 C3 C4 -66(2) . . . . ?
Cs1 C3 C4 C5 -61.2(18) . . . . ?
Cs1 C4 C5 C6 -65.0(16) . . . . ?
Cs1 C5 C6 C1 -76.8(16) . . . . ?
Cs1 C19 C20 C21 95.1(16) . . . . ?
Cs1 C19 C24 C23 -104.8(17) . . . . ?
Cs1 C40 C41 C42 -110.5(18) 1_655 . . . ?
Cs1 C41 C42 Cs2 -167.1(7) 1_655 . . . ?
Cs1 C41 C42 C37 -96.2(17) 1_655 . . . ?
Cs1 C73 C74 C75 -75.1(18) . . . . ?
Cs1 C73 C78 C77 75(2) . . . . ?
Cs1 C74 C75 C76 -73(2) . . . . ?
Cs1 C75 C76 C77 -60(2) . . . . ?
Cs1 C76 C77 C78 -66.2(19) . . . . ?
Cs1 C77 C78 C73 -69.6(18) . . . . ?
Cs2 Si3 O3 Pr1 -149.2(17) . . . . ?
Cs2 Si3 C37 C38 -86.7(14) . . . . ?
Cs2 Si3 C37 C42 84.4(13) . . . . ?
Cs2 Si3 C43 C44 93.9(14) . . . . ?
Cs2 Si3 C43 C48 -92.4(14) . . . . ?
Cs2 Si3 C49 C50 -24.9(15) . . . . ?
Cs2 Si3 C49 C54 153.3(11) . . . . ?
Cs2 Si4 O4 Pr1 138.2(15) . . . . ?
Cs2 Si4 C55 C56 81.1(14) . . . . ?
Cs2 Si4 C55 C60 -96.2(15) . . . . ?
Cs2 Si4 C61 C62 -87.8(16) . . . . ?
Cs2 Si4 C61 C66 100.5(14) . . . . ?
Cs2 Si4 C67 C68 -50.3(14) . . . . ?
Cs2 Si4 C67 C72 131.4(14) . . . . ?
Cs2 C31 C32 C33 -70.9(18) . . . . ?
Cs2 C31 C36 C35 66.5(19) . . . . ?
Cs2 C32 C33 C34 -76(2) . . . . ?
Cs2 C33 C34 C35 -73(2) . . . . ?
Cs2 C34 C35 C36 -68.6(18) . . . . ?
Cs2 C35 C36 C31 -64.8(18) . . . . ?
Cs2 C37 C38 C39 82(2) . . . . ?
Cs2 C37 C42 C41 -82.2(17) . . . . ?
Cs2 C38 C39 C40 67(2) . . . . ?
Cs2 C55 C56 C57 -89.4(19) . . . . ?
Cs2 C55 C60 C59 81(2) . . . . ?
Cs2 C56 C57 C58 -76(2) . . . . ?
Si1 C1 C2 Cs1 -101.7(11) . . . . ?
Si1 C1 C2 C3 -174.7(17) . . . . ?
Si1 C1 C6 Cs1 95.2(10) . . . . ?
Si1 C1 C6 C5 176.5(14) . . . . ?
Si1 C7 C8 C9 -178.2(14) . . . . ?
Si1 C7 C12 C11 178.2(13) . . . . ?
Si1 C13 C14 C15 176.3(14) . . . . ?
Si1 C13 C18 C17 -175.4(13) . . . . ?
Si2 C19 C20 C21 178.4(13) . . . . ?
Si2 C19 C24 Cs1 -72.2(10) . . . . ?
Si2 C19 C24 C23 -177.0(14) . . . . ?
Si2 C25 C26 C27 178.6(17) . . . . ?
Si2 C25 C30 C29 -176.0(16) . . . . ?
Si2 C31 C32 Cs2 -106.9(11) . . . . ?
Si2 C31 C32 C33 -177.8(16) . . . . ?
Si2 C31 C36 Cs2 111.7(14) . . . . ?
Si2 C31 C36 C35 178.2(15) . . . . ?
Si3 C37 C38 Cs2 88.9(10) . . . . ?
Si3 C37 C38 C39 170.8(17) . . . . ?
Si3 C37 C42 Cs2 -87.5(11) . . . . ?
Si3 C37 C42 C41 -169.7(14) . . . . ?
Si3 C43 C44 C45 173.4(14) . . . . ?
Si3 C43 C48 C47 -172.0(13) . . . . ?
Si3 C49 C50 C51 179.1(13) . . . . ?
Si3 C49 C54 C53 -178.3(14) . . . . ?
Si4 C55 C56 Cs2 -85.9(11) . . . . ?
Si4 C55 C56 C57 -175.2(16) . . . . ?
Si4 C55 C60 Cs2 93.6(12) . . . . ?
Si4 C55 C60 C59 174.3(17) . . . . ?
Si4 C61 C62 C63 -170.1(14) . . . . ?
Si4 C61 C66 C65 170.5(13) . . . . ?
Si4 C67 C68 C69 -176.7(13) . . . . ?
Si4 C67 C72 C71 178.7(17) . . . . ?
Si5 C73 C74 Cs1 -99.2(12) . . . . ?
Si5 C73 C74 C75 -174.3(15) . . . . ?
Si5 C73 C78 Cs1 99.1(11) . . . . ?
Si5 C73 C78 C77 174.1(18) . . . . ?
Si5 C79 C80 C81 -177.2(15) . . . . ?
Si5 C79 C84 C83 177.6(17) . . . . ?
Si5 C85 C86 C87 177.5(14) . . . . ?
Si5 C85 C90 C89 -177.9(16) . . . . ?
O1 Si1 C1 Cs1 20.0(8) . . . . ?
O1 Si1 C1 C2 114.5(14) . . . . ?
O1 Si1 C1 C6 -61.1(15) . . . . ?
O1 Si1 C7 C8 133.9(14) . . . . ?
O1 Si1 C7 C12 -45.4(15) . . . . ?
O1 Si1 C13 C14 161.8(13) . . . . ?
O1 Si1 C13 C18 -21.6(15) . . . . ?
O2 Si2 C19 Cs1 -43.3(6) . . . . ?
O2 Si2 C19 C20 -141.9(13) . . . . ?
O2 Si2 C19 C24 33.9(16) . . . . ?
O2 Si2 C25 C26 10.5(17) . . . . ?
O2 Si2 C25 C30 -171.8(14) . . . . ?
O2 Si2 C31 Cs2 -8.9(9) . . . . ?
O2 Si2 C31 C32 74.5(16) . . . . ?
O2 Si2 C31 C36 -105.8(16) . . . . ?
O3 Si3 C37 Cs2 -8.0(7) . . . . ?
O3 Si3 C37 C38 -94.6(14) . . . . ?
O3 Si3 C37 C42 76.5(15) . . . . ?
O3 Si3 C43 C44 41.3(15) . . . . ?
O3 Si3 C43 C48 -144.9(13) . . . . ?
O3 Si3 C49 C50 28.8(15) . . . . ?
O3 Si3 C49 C54 -153.0(13) . . . . ?
O4 Si4 C55 Cs2 -13.8(6) . . . . ?
O4 Si4 C55 C56 67.3(15) . . . . ?
O4 Si4 C55 C60 -110.0(15) . . . . ?
O4 Si4 C61 C62 -146.1(14) . . . . ?
O4 Si4 C61 C66 42.2(16) . . . . ?
O4 Si4 C67 C68 5.0(15) . . . . ?
O4 Si4 C67 C72 -173.2(15) . . . . ?
O5 Si5 C79 C80 -36.0(16) . . . . ?
O5 Si5 C79 C84 147.3(15) . . . . ?
O5 Si5 C85 C86 -12.7(16) . . . . ?
O5 Si5 C85 C90 166.9(15) . . . . ?
C1 Si1 O1 Pr1 -110(2) . . . . ?
C1 Si1 O1 Cs1 -18.6(7) . . . . ?
C1 Si1 C7 C8 14.0(16) . . . . ?
C1 Si1 C7 C12 -165.3(13) . . . . ?
C1 Si1 C13 C14 -78.7(14) . . . . ?
C1 Si1 C13 C18 98.0(14) . . . . ?
C1 C2 C3 Cs1 64.0(17) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C1 C6 Cs1 -80.6(14) . . . . ?
C2 C1 C6 C5 1(3) . . . . ?
C2 C3 C4 Cs1 62(2) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 Cs1 65.5(19) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C4 C5 C6 Cs1 75.3(18) . . . . ?
C4 C5 C6 C1 -2(3) . . . . ?
C6 C1 C2 Cs1 74.1(13) . . . . ?
C6 C1 C2 C3 1(3) . . . . ?
C7 Si1 O1 Pr1 132(2) . . . . ?
C7 Si1 O1 Cs1 -136.8(6) . . . . ?
C7 Si1 C1 Cs1 142.7(6) . . . . ?
C7 Si1 C1 C2 -122.9(14) . . . . ?
C7 Si1 C1 C6 61.5(14) . . . . ?
C7 Si1 C13 C14 35.5(15) . . . . ?
C7 Si1 C13 C18 -147.9(13) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
C8 C7 C12 C11 -1(3) . . . . ?
C8 C9 C10 C11 -2(3) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
C10 C11 C12 C7 0(3) . . . . ?
C12 C7 C8 C9 1(3) . . . . ?
C13 Si1 O1 Pr1 8(2) . . . . ?
C13 Si1 O1 Cs1 99.5(6) . . . . ?
C13 Si1 C1 Cs1 -101.5(6) . . . . ?
C13 Si1 C1 C2 -7.1(16) . . . . ?
C13 Si1 C1 C6 177.3(13) . . . . ?
C13 Si1 C7 C8 -100.4(14) . . . . ?
C13 Si1 C7 C12 80.3(14) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
C14 C13 C18 C17 1(2) . . . . ?
C14 C15 C16 C17 1(3) . . . . ?
C15 C16 C17 C18 0(3) . . . . ?
C16 C17 C18 C13 -1(3) . . . . ?
C18 C13 C14 C15 -1(2) . . . . ?
C19 Si2 O2 Pr1 -79.1(18) . . . . ?
C19 Si2 O2 Cs1 53.8(7) . . . . ?
C19 Si2 C25 C26 -108.1(15) . . . . ?
C19 Si2 C25 C30 69.7(16) . . . . ?
C19 Si2 C31 Cs2 113.5(7) . . . . ?
C19 Si2 C31 C32 -163.1(13) . . . . ?
C19 Si2 C31 C36 16.5(19) . . . . ?
C19 C20 C21 C22 -3(3) . . . . ?
C20 C19 C24 Cs1 103.9(14) . . . . ?
C20 C19 C24 C23 -1(3) . . . . ?
C20 C21 C22 C23 2(3) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C22 C23 C24 Cs1 -82.8(18) . . . . ?
C22 C23 C24 C19 0(3) . . . . ?
C24 C19 C20 C21 2(2) . . . . ?
C25 Si2 O2 Pr1 163.4(16) . . . . ?
C25 Si2 O2 Cs1 -63.7(7) . . . . ?
C25 Si2 C19 Cs1 77.3(7) . . . . ?
C25 Si2 C19 C20 -21.3(16) . . . . ?
C25 Si2 C19 C24 154.5(14) . . . . ?
C25 Si2 C31 Cs2 -131.4(7) . . . . ?
C25 Si2 C31 C32 -47.9(15) . . . . ?
C25 Si2 C31 C36 131.7(16) . . . . ?
C25 C26 C27 C28 -3(4) . . . . ?
C26 C25 C30 C29 2(3) . . . . ?
C26 C27 C28 C29 2(4) . . . . ?
C27 C28 C29 C30 1(4) . . . . ?
C28 C29 C30 C25 -3(3) . . . . ?
C30 C25 C26 C27 1(3) . . . . ?
C31 Si2 O2 Pr1 44.6(19) . . . . ?
C31 Si2 O2 Cs1 177.5(6) . . . . ?
C31 Si2 C19 Cs1 -168.4(6) . . . . ?
C31 Si2 C19 C20 93.0(15) . . . . ?
C31 Si2 C19 C24 -91.2(15) . . . . ?
C31 Si2 C25 C26 133.9(15) . . . . ?
C31 Si2 C25 C30 -48.4(16) . . . . ?
C31 C32 C33 Cs2 73.9(17) . . . . ?
C31 C32 C33 C34 -2(3) . . . . ?
C32 C31 C36 Cs2 -68.7(15) . . . . ?
C32 C31 C36 C35 -2(3) . . . . ?
C32 C33 C34 Cs2 74(2) . . . . ?
C32 C33 C34 C35 1(3) . . . . ?
C33 C34 C35 Cs2 68(2) . . . . ?
C33 C34 C35 C36 -1(3) . . . . ?
C34 C35 C36 Cs2 66.0(18) . . . . ?
C34 C35 C36 C31 1(3) . . . . ?
C36 C31 C32 Cs2 73.4(16) . . . . ?
C36 C31 C32 C33 3(3) . . . . ?
C37 Si3 O3 Pr1 -139.9(14) . . . . ?
C37 Si3 O3 Cs2 9.3(8) . . . . ?
C37 Si3 C43 C44 162.4(12) . . . . ?
C37 Si3 C43 C48 -23.8(16) . . . . ?
C37 Si3 C49 C50 -90.3(14) . . . . ?
C37 Si3 C49 C54 87.9(14) . . . . ?
C37 C38 C39 C40 -2(3) . . . . ?
C38 C37 C42 Cs2 83.9(14) . . . . ?
C38 C37 C42 C41 2(2) . . . . ?
C38 C39 C40 Cs1 87(2) . . . 1_655 ?
C38 C39 C40 C41 4(3) . . . . ?
C39 C40 C41 Cs1 107.6(19) . . . 1_655 ?
C39 C40 C41 C42 -3(3) . . . . ?
C40 C41 C42 Cs2 -70.8(19) . . . . ?
C40 C41 C42 C37 0(3) . . . . ?
C42 C37 C38 Cs2 -82.8(13) . . . . ?
C42 C37 C38 C39 -1(3) . . . . ?
C43 Si3 O3 Pr1 -17.6(16) . . . . ?
C43 Si3 O3 Cs2 131.6(6) . . . . ?
C43 Si3 C37 Cs2 -131.5(5) . . . . ?
C43 Si3 C37 C38 141.8(13) . . . . ?
C43 Si3 C37 C42 -47.1(15) . . . . ?
C43 Si3 C49 C50 152.4(13) . . . . ?
C43 Si3 C49 C54 -29.5(15) . . . . ?
C43 C44 C45 C46 0(3) . . . . ?
C44 C43 C48 C47 2(2) . . . . ?
C44 C45 C46 C47 0(3) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C46 C47 C48 C43 -2(3) . . . . ?
C48 C43 C44 C45 -1(2) . . . . ?
C49 Si3 O3 Pr1 102.0(15) . . . . ?
C49 Si3 O3 Cs2 -108.8(7) . . . . ?
C49 Si3 C37 Cs2 114.3(6) . . . . ?
C49 Si3 C37 C38 27.6(15) . . . . ?
C49 Si3 C37 C42 -161.3(13) . . . . ?
C49 Si3 C43 C44 -82.7(13) . . . . ?
C49 Si3 C43 C48 91.0(15) . . . . ?
C49 C50 C51 C52 0(3) . . . . ?
C50 C49 C54 C53 0(2) . . . . ?
C50 C51 C52 C53 -2(3) . . . . ?
C51 C52 C53 C54 3(3) . . . . ?
C52 C53 C54 C49 -2(3) . . . . ?
C54 C49 C50 C51 1(2) . . . . ?
C55 Si4 O4 Pr1 153.8(12) . . . . ?
C55 Si4 O4 Cs2 15.6(7) . . . . ?
C55 Si4 C61 C62 -24.2(17) . . . . ?
C55 Si4 C61 C66 164.1(13) . . . . ?
C55 Si4 C67 C68 -114.8(14) . . . . ?
C55 Si4 C67 C72 67.0(17) . . . . ?
C55 C56 C57 C58 0(3) . . . . ?
C56 C55 C60 Cs2 -83.7(15) . . . . ?
C56 C55 C60 C59 -3(3) . . . . ?
C56 C57 C58 C59 -2(4) . . . . ?
C57 C58 C59 C60 1(4) . . . . ?
C58 C59 C60 Cs2 64(2) . . . . ?
C58 C59 C60 C55 2(3) . . . . ?
C60 C55 C56 Cs2 91.5(15) . . . . ?
C60 C55 C56 C57 2(3) . . . . ?
C61 Si4 O4 Pr1 -85.9(14) . . . . ?
C61 Si4 O4 Cs2 135.8(6) . . . . ?
C61 Si4 C55 Cs2 -139.5(6) . . . . ?
C61 Si4 C55 C56 -58.4(16) . . . . ?
C61 Si4 C55 C60 124.3(15) . . . . ?
C61 Si4 C67 C68 132.4(13) . . . . ?
C61 Si4 C67 C72 -45.8(17) . . . . ?
C61 C62 C63 C64 -1(3) . . . . ?
C62 C61 C66 C65 -2(3) . . . . ?
C62 C63 C64 C65 0(3) . . . . ?
C63 C64 C65 C66 0(3) . . . . ?
C64 C65 C66 C61 1(3) . . . . ?
C66 C61 C62 C63 2(3) . . . . ?
C67 Si4 O4 Pr1 36.1(15) . . . . ?
C67 Si4 O4 Cs2 -102.2(7) . . . . ?
C67 Si4 C55 Cs2 108.1(6) . . . . ?
C67 Si4 C55 C56 -170.8(14) . . . . ?
C67 Si4 C55 C60 11.9(17) . . . . ?
C67 Si4 C61 C62 88.3(16) . . . . ?
C67 Si4 C61 C66 -83.4(15) . . . . ?
C67 C68 C69 C70 -2(3) . . . . ?
C68 C67 C72 C71 0(3) . . . . ?
C68 C69 C70 C71 0(3) . . . . ?
C69 C70 C71 C72 2(3) . . . . ?
C70 C71 C72 C67 -2(3) . . . . ?
C72 C67 C68 C69 2(3) . . . . ?
C73 Si5 O5 Cs1 -17.9(7) . . . . ?
C73 Si5 C79 C80 -157.2(14) . . . . ?
C73 Si5 C79 C84 26.1(16) . . . . ?
C73 Si5 C85 C86 107.9(14) . . . . ?
C73 Si5 C85 C90 -72.5(17) . . . . ?
C73 C74 C75 Cs1 69.8(17) . . . . ?
C73 C74 C75 C76 -3(3) . . . . ?
C74 C73 C78 Cs1 -75.5(15) . . . . ?
C74 C73 C78 C77 -1(3) . . . . ?
C74 C75 C76 Cs1 65.9(18) . . . . ?
C74 C75 C76 C77 6(3) . . . . ?
C75 C76 C77 Cs1 60(2) . . . . ?
C75 C76 C77 C78 -6(3) . . . . ?
C76 C77 C78 Cs1 73(2) . . . . ?
C76 C77 C78 C73 3(3) . . . . ?
C78 C73 C74 Cs1 75.2(15) . . . . ?
C78 C73 C74 C75 0(3) . . . . ?
C79 Si5 O5 Cs1 -137.5(6) . . . . ?
C79 Si5 C85 C86 -138.2(14) . . . . ?
C79 Si5 C85 C90 41.5(17) . . . . ?
C79 C80 C81 C82 -1(3) . . . . ?
C80 C79 C84 C83 1(3) . . . . ?
C80 C81 C82 C83 1(4) . . . . ?
C81 C82 C83 C84 -1(4) . . . . ?
C82 C83 C84 C79 0(4) . . . . ?
C84 C79 C80 C81 0(3) . . . . ?
C85 Si5 O5 Cs1 101.2(6) . . . . ?
C85 Si5 C79 C80 88.5(15) . . . . ?
C85 Si5 C79 C84 -88.3(16) . . . . ?
C85 C86 C87 C88 2(3) . . . . ?
C86 C85 C90 C89 2(3) . . . . ?
C86 C87 C88 C89 -1(3) . . . . ?
C87 C88 C89 C90 0(3) . . . . ?
C88 C89 C90 C85 -1(3) . . . . ?
C90 C85 C86 C87 -2(3) . . . . ?
C91 C92 C93 C94 3(4) . . . . ?
C92 C91 C96 C95 0(4) . . . . ?
C92 C93 C94 C95 -2(4) . . . . ?
C93 C94 C95 C96 1(4) . . . . ?
C94 C95 C96 C91 0(4) . . . . ?
C96 C91 C92 C93 -1(4) . . . . ?
C97 C91 C92 C93 -178(2) . . . . ?
C97 C91 C96 C95 177(2) . . . . ?
C98 C99 C100 C101 1(3) . . . . ?
C99 C98 C103 C102 3(3) . . . . ?
C99 C100 C101 C102 -1(4) . . . . ?
C100 C101 C102 C103 1(4) . . . . ?
C101 C102 C103 C98 -3(4) . . . . ?
C103 C98 C99 C100 -2(3) . . . . ?
C104 C98 C99 C100 177(2) . . . . ?
C104 C98 C103 C102 -176(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.034(7)
2 -0.034(7)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9985 0.9989 -1.9993 0.0563 -0.0627 -0.2109
0.0016 2.0010 0.9993 0.0692 -0.1035 0.1172
0.0002 1.0004 0.0001 0.0520 -0.0335 0.0056
-0.0002 -1.0004 -0.0001 -0.0520 0.0335 -0.0056
0.0007 -2.0007 0.9991 -0.1388 0.0307 0.0948
-0.0007 2.0007 -0.9991 0.1388 -0.0307 -0.0948
-3.1227 15.0883 1.1131 0.9495 -0.2276 0.2158
-4.3306 11.6355 5.9359 0.6812 -0.1639 0.7135
1.0025 -2.0018 1.9974 -0.2389 -0.1076 0.1964
-1.0013 2.0019 -0.9982 0.2041 0.0712 -0.0904
-7.2039 9.2004 1.4981 0.8964 0.3716 0.2414
7.3427 -9.1114 -2.2008 -0.8764 -0.3633 -0.3161
5.0066 -1.8444 4.9925 -0.5963 -0.6298 0.4979
-2.0021 1.0027 -0.9974 0.2175 0.2067 -0.0916
-8.5053 3.1921 1.3338 0.6748 0.7115 0.1960
-1.0020 -0.9994 -0.9984 0.0482 0.1719 -0.1072
-7.6880 -5.3483 -0.2595 0.2328 0.9722 -0.0243
2.0028 1.9986 0.9975 -0.0615 -0.3073 0.1084
1.0020 0.9994 0.9984 -0.0482 -0.1719 0.1072
-4.8889 -11.9345 5.2899 -0.4852 0.7061 0.5157
8.8690 1.0059 -4.6152 -0.3662 -0.7701 -0.5223
8.0702 2.0649 0.3041 -0.4300 -0.9028 0.0090
-8.2811 -0.3176 0.0696 0.5216 0.8522 0.0413
2.6961 -1.4943 -9.1611 0.0648 0.1079 -0.9921
-6.9068 -9.6097 0.8636 -0.0788 0.9946 0.0677
