#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:29:14 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570581.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_1570581
loop_
_publ_author_name
'Hauser, Adrian'
'Münzfeld, Luca'
'Uhlmann, Cedric'
'Lebedkin, Sergei'
'Schlittenhardt, Sören'
'Ruan, Ting-Ting'
'Kappes, Manfred M.'
'Ruben, Mario'
'Roesky, Peter W.'
_publ_section_title
;
 It's not just the size that matters: crystal engineering of
 lanthanide-based coordination polymers.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1338
_journal_page_last               1347
_journal_paper_doi               10.1039/d3sc03746k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C104 H192.001 K2 Pr2 Si8, 2(C7 H8)'
_chemical_formula_sum            'C118 H208 K2 Pr2 Si8'
_chemical_formula_weight         2211.57
_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
_audit_creation_date             2022-09-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-07-19 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.638(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8875(3)
_cell_length_b                   33.4663(9)
_cell_length_c                   26.0210(6)
_cell_measurement_reflns_used    46710
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      1.68
_cell_volume                     12080.8(5)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details
;
 466 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            65016
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.535
_diffrn_reflns_theta_min         1.681
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.9184
_exptl_absorpt_correction_T_min  0.7972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1539
_refine_ls_number_reflns         29803
_refine_ls_number_restraints     424
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0411P)²+35.7449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1549
_reflns_d_resolution_high        0.721
_reflns_d_resolution_low         12.115
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              18
_reflns_limit_h_min              -16
_reflns_limit_k_max              46
_reflns_limit_k_min              -45
_reflns_limit_l_max              29
_reflns_limit_l_min              -34
_reflns_number_gt                17854
_reflns_number_total             29803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03746k2.cif
_cod_data_source_block           ah146
_cod_depositor_comments
'Adding full bibliography for 1570572--1570581.cif.'
_cod_database_code               1570581
_shelx_shelxl_version_number     2018/3
_audit_contact_author
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter
;

;
_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.
;
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C33A-C35A = C33A-C34A = C33B-C34B = C33B-C35B = C38-C36B = C38-C36A = C37B-
 C36B = C37A-C36A = C41A-C39A = C41B-C39B = C40B-C39B = C40A-C39A
 1.53 with sigma of 0.02
 C63B-C64B = C65A-C63A = C65B-C63B = C64A-C63A = C60A-C61A = C60A-C62A = C60B-
 C62B = C61B-C60B = C66A-C68 = C66B-C68 = C67B-C66B = C67A-C66A
 1.53 with sigma of 0.02
 C94A-C93A = C94B-C93B = C95B-C93B = C93A-C95A
 1.53 with sigma of 0.02
 C102-C103 = C1E-C1D = C104-C1E = C102-C1F
 1.53 with sigma of 0.02
 Si2B-C36B \\sim Si2A-C36A \\sim Si2B-C39B \\sim Si2A-C39A \\sim Si2B-C33B
\\sim Si2A-C33A
 with sigma of 0.02
 Si3B-C60B \\sim Si3A-C60A \\sim Si3A-C63A \\sim Si3A-C66A \\sim Si3B-C66B
\\sim Si3B-C63B
 with sigma of 0.02
 Si7-C93A \\sim Si7-C93B
 with sigma of 0.02
 Si8-C102 \\sim Si8-C1E
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C125 \\sim C123 \\sim C124 \\sim C119 \\sim C120 \\sim C121 \\sim C122: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C132 \\sim C129 \\sim C128 \\sim C127 \\sim C126 \\sim C131 \\sim C130: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C35A \\sim C33A \\sim C34A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C41A \\sim C39A \\sim C40A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C35B \\sim C33B \\sim C34B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C37A \\sim C36A \\sim C38: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C111 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C38 \\sim C36B \\sim C37B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C40B \\sim C39B \\sim C41B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C35B \\sim C33B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C36B \\sim Si2B \\sim C39B \\sim C33B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Si2A \\sim C33A \\sim C36A \\sim C39A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Si3B \\sim C63B \\sim C66B \\sim C60B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C66A \\sim Si3A \\sim C60A \\sim C63A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C67B \\sim C66B \\sim C68: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C62B \\sim C60B \\sim C61B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C65B \\sim C63B \\sim C64B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C94A \\sim C93A \\sim C95A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C103 \\sim C102 \\sim C1F: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C1D \\sim C1E \\sim C104: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C94B \\sim C93B \\sim C95B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C132) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: Si2B(0.7) Si3B(0.33333) C66B(0.33333) H66B(0.33333) H68D(0.33333)
 H68E(0.33333) H68F(0.33333) H68A(0.6667) H68B(0.6667) H68C(0.6667)
 C94A(0.3333) H94A(0.3333) H94B(0.3333) H94C(0.3333) C63B(0.33333)
 H63B(0.33333) C67B(0.33333) H67A(0.33333) H67B(0.33333) H67C(0.33333)
 C33A(0.3) H33A(0.3) C103(0.3333) H10D(0.3333) H10E(0.3333) H10F(0.3333)
 C60A(0.6667) H60A(0.6667) C35A(0.3) H35A(0.3) H35B(0.3) H35C(0.3)
 C65B(0.33333) H65A(0.33333) H65B(0.33333) H65C(0.33333) C39B(0.7) H39B(0.7)
 C65A(0.6667) H65D(0.6667) H65E(0.6667) H65F(0.6667) C93A(0.3333) H93A(0.3333)
 C102(0.3333) H102(0.3333) C60B(0.33333) H60B(0.33333) C64B(0.33333)
 H64A(0.33333) H64B(0.33333) H64C(0.33333) C41B(0.7) H41A(0.7) H41B(0.7)
 H41C(0.7) C40B(0.7) H40A(0.7) H40B(0.7) H40C(0.7) C95B(0.6667) H95A(0.6667)
 H95B(0.6667) H95C(0.6667) C104(0.6667) H10J(0.6667) H10K(0.6667) H10L(0.6667)
 C34A(0.3) H34A(0.3) H34B(0.3) H34C(0.3) C113(0.5) H113(0.5) C114(0.5)
 C115(0.5) H115(0.5) C116(0.5) H116(0.5) C117(0.5) H117(0.5) C112(0.5)
 H112(0.5) C118(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C109(0.5) H109(0.5)
 C110(0.5) H110(0.5) C105(0.5) C111(0.5) H11D(0.5) H11E(0.5) H11F(0.5)
 C107(0.5) H107(0.5) C106(0.5) H106(0.5) C108(0.5) H108(0.5) C120(0.5)
 H120(0.5) C119(0.5) H119(0.5) C124(0.5) H124(0.5) C123(0.5) C122(0.5)
 H122(0.5) C121(0.5) H121(0.5) C130(0.5) H130(0.5) C129(0.5) C128(0.5)
 H128(0.5) C127(0.5) H127(0.5) C126(0.5) H126(0.5) C131(0.5) H131(0.5)
 C132(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C125(0.5) H12A(0.5) H12B(0.5)
 H12C(0.5) C36B(0.7) H36B(0.7) C37B(0.7) H37A(0.7) H37B(0.7) H37C(0.7)
 H38A(0.7) H38B(0.7) H38C(0.7) H38D(0.3) H38E(0.3) H38F(0.3) C35B(0.7)
 H35D(0.7) H35E(0.7) H35F(0.7) C34B(0.7) H34D(0.7) H34E(0.7) H34F(0.7)
 C39A(0.3) H39A(0.3) C40A(0.3) H40D(0.3) H40E(0.3) H40F(0.3) C41A(0.3)
 H41D(0.3) H41E(0.3) H41F(0.3) C36A(0.3) H36A(0.3) C37A(0.3) H37D(0.3)
 H37E(0.3) H37F(0.3) C33B(0.7) H33B(0.7) Si2A(0.3) C62A(0.6667) H62A(0.6667)
 H62B(0.6667) H62C(0.6667) C62B(0.33333) H62D(0.33333) H62E(0.33333)
 H62F(0.33333) C61A(0.6667) H61A(0.6667) H61B(0.6667) H61C(0.6667) C63A(0.6667)
 H63A(0.6667) C64A(0.6667) H64D(0.6667) H64E(0.6667) H64F(0.6667) Si3A(0.6667)
 C61B(0.33333) H61D(0.33333) H61E(0.33333) H61F(0.33333) C66A(0.6667)
 H66A(0.6667) C67A(0.6667) H67D(0.6667) H67E(0.6667) H67F(0.6667) C95A(0.3333)
 H95D(0.3333) H95E(0.3333) H95F(0.3333) C1D(0.6667) H1DA(0.6667) H1DB(0.6667)
 H1DC(0.6667) C1E(0.6667) H1E(0.6667) C1F(0.3333) H1FA(0.3333) H1FB(0.3333)
 H1FC(0.3333) C93B(0.6667) H93B(0.6667) C94B(0.6667) H94D(0.6667) H94E(0.6667)
 H94F(0.6667)
5.a Ternary CH refined with riding coordinates:
 C54(H54), C84(H84), C72(H72), C51(H51), C81(H81), C57(H57), C45(H45),
 C78(H78), C48(H48), C66B(H66B), C42(H42), C75(H75), C90(H90), C96(H96),
 C69(H69), C99(H99), C87(H87), C63B(H63B), C33A(H33A), C60A(H60A), C39B(H39B),
 C93A(H93A), C102(H102), C60B(H60B), C36B(H36B), C39A(H39A), C36A(H36A),
 C33B(H33B), C63A(H63A), C66A(H66A), C1E(H1E), C93B(H93B)
5.b Me refined with riding coordinates:
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C68(H68D,H68E,H68F), C68(H68A,H68B,
 H68C), C38(H38A,H38B,H38C), C38(H38D,H38E,H38F)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C20(H20), C21(H21), C18(H18), C15(H15), C2(H2), C23(H23),
 C14(H14), C4(H4), C11(H11), C25(H25), C17(H17), C24(H24), C7(H7), C9(H9),
 C10(H10), C29(H29), C32(H32), C8(H8), C27(H27), C30(H30), C1(H1), C26(H26),
 C113(H113), C115(H115), C116(H116), C117(H117), C112(H112), C109(H109),
 C110(H110), C107(H107), C106(H106), C108(H108), C120(H120), C119(H119),
 C124(H124), C122(H122), C121(H121), C130(H130), C128(H128), C127(H127),
 C126(H126), C131(H131)
5.d Fitted hexagon refined as free rotating group:
 C113(C114,C115,C116,C117,C112), C120(C119,C124,C123,C122,C121), C130(C129,
 C128,C127,C126,C131)
5.e Idealised Me refined as rotating group:
 C86(H86A,H86B,H86C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C73(H73A,H73B,
 H73C), C71(H71A,H71B,H71C), C74(H74A,H74B,H74C), C58(H58A,H58B,H58C), C79(H79A,
 H79B,H79C), C85(H85A,H85B,H85C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C),
 C80(H80A,H80B,H80C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C76(H76A,H76B,
 H76C), C46(H46A,H46B,H46C), C97(H97A,H97B,H97C), C77(H77A,H77B,H77C), C49(H49A,
 H49B,H49C), C91(H91A,H91B,H91C), C100(H10A,H10B,H10C), C70(H70A,H70B,H70C),
 C43(H43A,H43B,H43C), C94A(H94A,H94B,H94C), C44(H44A,H44B,H44C), C98(H98A,H98B,
 H98C), C47(H47A,H47B,H47C), C67B(H67A,H67B,H67C), C103(H10D,H10E,H10F),
 C101(H10G,H10H,H10I), C88(H88A,H88B,H88C), C35A(H35A,H35B,H35C), C65B(H65A,
 H65B,H65C), C89(H89A,H89B,H89C), C65A(H65D,H65E,H65F), C92(H92A,H92B,H92C),
 C64B(H64A,H64B,H64C), C41B(H41A,H41B,H41C), C40B(H40A,H40B,H40C), C95B(H95A,
 H95B,H95C), C104(H10J,H10K,H10L), C34A(H34A,H34B,H34C), C118(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C132(H13A,H13B,H13C), C125(H12A,H12B,H12C), C37B(H37A,
 H37B,H37C), C35B(H35D,H35E,H35F), C34B(H34D,H34E,H34F), C40A(H40D,H40E,H40F),
 C41A(H41D,H41E,H41F), C37A(H37D,H37E,H37F), C62A(H62A,H62B,H62C), C62B(H62D,
 H62E,H62F), C61A(H61A,H61B,H61C), C64A(H64D,H64E,H64F), C61B(H61D,H61E,H61F),
 C67A(H67D,H67E,H67F), C95A(H95D,H95E,H95F), C1D(H1DA,H1DB,H1DC), C1F(H1FA,H1FB,
 H1FC), C94B(H94D,H94E,H94F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '80.0 mm'
_stoe_detector_pixelsize_x       '0.172 mm'
_stoe_detector_pixelsize_y       '0.172 mm'
_stoe_detector_size_x            '7.0 cm'
_stoe_detector_size_y            '8.4 cm'
_stoe_evaluation_integration_a   6.1
_stoe_evaluation_integration_b   -2.0
_stoe_evaluation_integration_ems 0.014
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 88.1
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order 1
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 59.1
_stoe_evaluation_lana_max_2theta_desired 59.1
_stoe_evaluation_lana_mean_redundancy 2.2
_stoe_evaluation_lana_number_refls_after_or 65016
_stoe_evaluation_lana_number_refls_outliers 9986
_stoe_evaluation_lana_number_refls_total 75002
_stoe_evaluation_lana_number_refls_unique 29803
_stoe_evaluation_lana_number_refls_written 65016
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta           5.6   12.0   18.4   24.8   31.2   37.6   44.0   50.4   56.8
#----------------------------------------------------------------------------
<Resolution>    5.80   3.17   2.18   1.64   1.33   1.10   0.95   0.83   0.77
N(total)         142   1729   4899   8967  10076  12845  15067  14648   6629
<Redundancy>     1.5    2.7    3.2    3.3    2.5    2.4    2.2    1.8    1.5
Complet. [%%]    72.3   98.1  100.0  100.0   98.6   99.4   99.7   96.9   54.3
<I/sigma>      123.2   60.0   42.5   20.4   14.3    6.9    3.7    2.1    1.0
R(int)         0.045  0.015  0.016  0.023  0.032  0.063  0.115  0.205  0.364
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     AH146
_stoe_measurement_max_exposure_per_frame '500.0 s'
_stoe_measurement_mean_exposure_per_frame '500.0 s'
_stoe_measurement_min_exposure_per_frame '500.0 s'
_stoe_measurement_total_exposure_time '64.7 h'
_stoe_measurement_total_frame_number 466
_stoe_measurement_total_run_number 9
_stoe_measurement_tube_power     '50.0 W'
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
Pr2 Pr 0.54265(2) 0.44982(2) 0.71401(2) 0.03590(8) Uani 1 1 d . . . . .
Pr1 Pr 0.65227(2) 0.18804(2) 0.65520(2) 0.04007(9) Uani 1 1 d . . . . .
K1 K 0.54742(9) 0.32128(4) 0.64866(5) 0.0430(3) Uani 1 1 d . . . . .
K2 K 0.66890(9) 0.57536(4) 0.80576(5) 0.0479(3) Uani 1 1 d . . . . .
Si4 Si 0.50217(11) 0.23121(5) 0.51092(6) 0.0392(4) Uani 1 1 d . . . . .
Si6 Si 0.27441(10) 0.40015(5) 0.64193(6) 0.0386(4) Uani 1 1 d . . . . .
Si5 Si 0.77151(11) 0.40889(6) 0.61107(6) 0.0463(4) Uani 1 1 d . . . . .
Si1 Si 0.53353(11) 0.06906(5) 0.61575(8) 0.0520(5) Uani 1 1 d . . . . .
Si2B Si 0.9560(8) 0.1823(3) 0.6158(4) 0.0536(18) Uani 0.7 1 d D U P A 1
Si8 Si 0.48411(14) 0.45714(7) 0.88158(7) 0.0644(6) Uani 1 1 d D . . . .
Si3B Si 0.4672(5) 0.2262(2) 0.7810(4) 0.0410(17) Uani 0.3333 1 d D U P B 2
Si7 Si 0.42598(17) 0.56453(6) 0.65333(8) 0.0662(6) Uani 1 1 d D . . . .
C13 C 0.5486(4) 0.23484(16) 0.5807(2) 0.0360(12) Uani 1 1 d . . . . .
C3 C 0.8423(4) 0.16250(16) 0.6458(2) 0.0394(13) Uani 1 1 d . . . . .
C12 C 0.6448(4) 0.25054(16) 0.5857(2) 0.0396(13) Uani 1 1 d . . . . .
H12 H 0.672886 0.253540 0.553272 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6583(3) 0.40489(16) 0.6481(2) 0.0345(12) Uani 1 1 d . . . . .
C22 C 0.4067(3) 0.39945(15) 0.6627(2) 0.0330(11) Uani 1 1 d . . . . .
C5 C 0.6992(4) 0.11597(15) 0.6087(2) 0.0379(13) Uani 1 1 d . . . . .
H5 H 0.683374 0.105746 0.575314 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5722(3) 0.41452(16) 0.6193(2) 0.0344(12) Uani 1 1 d . . . . .
H20 H 0.586081 0.425610 0.586869 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4710(3) 0.41233(16) 0.6251(2) 0.0357(12) Uani 1 1 d . . . . .
H21 H 0.436589 0.422327 0.595468 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6711(4) 0.38850(16) 0.6979(2) 0.0380(13) Uani 1 1 d . . . . .
H18 H 0.737355 0.385849 0.708083 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4828(4) 0.22661(18) 0.6741(2) 0.0475(15) Uani 1 1 d . . . . .
H15 H 0.423083 0.216940 0.685454 0.057 Uiso 1 1 calc R U . . .
C2 C 0.8303(4) 0.16916(17) 0.6985(2) 0.0441(14) Uani 1 1 d . . . . .
H2 H 0.879805 0.185725 0.713199 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4276(4) 0.38226(16) 0.7118(2) 0.0364(12) Uani 1 1 d . . . . .
H23 H 0.370271 0.375891 0.728633 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6312(4) 0.10343(17) 0.6448(2) 0.0426(14) Uani 1 1 d . . . . .
C54 C 0.4824(4) 0.28362(17) 0.4852(2) 0.0446(14) Uani 1 1 d . . . . .
H54 H 0.547819 0.295968 0.483786 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4841(4) 0.22513(17) 0.6192(2) 0.0417(13) Uani 1 1 d . . . . .
H14 H 0.425333 0.214738 0.604580 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7850(4) 0.13977(16) 0.6090(2) 0.0392(13) Uani 1 1 d . . . . .
H4 H 0.810906 0.140773 0.575919 0.047 Uiso 1 1 calc R U . . .
C84 C 0.1894(4) 0.40647(19) 0.6966(2) 0.0477(15) Uani 1 1 d . . . . .
H84 H 0.125269 0.412424 0.679182 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7078(4) 0.26262(16) 0.6268(2) 0.0393(13) Uani 1 1 d . . . . .
H11 H 0.767168 0.272249 0.614949 0.047 Uiso 1 1 calc R U . . .
C72 C 0.8864(4) 0.40467(17) 0.6524(2) 0.0387(13) Uani 1 1 d . . . . .
H72 H 0.938825 0.408834 0.627793 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6832(4) 0.4883(2) 0.7712(3) 0.0548(18) Uani 1 1 d . . . . .
H25 H 0.748226 0.480450 0.778378 0.066 Uiso 1 1 calc R U . . .
C17 C 0.6107(4) 0.37501(17) 0.7367(2) 0.0405(13) Uani 1 1 d . . . . .
H17 H 0.646501 0.365566 0.766206 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5101(4) 0.37215(17) 0.7421(2) 0.0424(14) Uani 1 1 d . . . . .
H24 H 0.494684 0.360599 0.774078 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6266(4) 0.11221(18) 0.6977(3) 0.0489(16) Uani 1 1 d . . . . .
H7 H 0.572373 0.099971 0.712153 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6394(5) 0.25421(18) 0.7173(2) 0.0509(16) Uani 1 1 d . . . . .
H9 H 0.664214 0.259478 0.751270 0.061 Uiso 1 1 calc R U . . .
C31 C 0.5222(4) 0.4750(2) 0.8165(2) 0.0526(17) Uani 1 1 d . . . . .
C16 C 0.5444(5) 0.23827(19) 0.7171(2) 0.0511(16) Uani 1 1 d . . . . .
C10 C 0.7059(5) 0.26415(17) 0.6806(2) 0.0447(14) Uani 1 1 d . . . . .
H10 H 0.764140 0.274499 0.695841 0.054 Uiso 1 1 calc R U . . .
C51 C 0.3875(4) 0.19995(18) 0.5061(2) 0.0461(14) Uani 1 1 d . . . . .
H51 H 0.396311 0.178249 0.532334 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4337(4) 0.51373(18) 0.7397(2) 0.0462(15) Uani 1 1 d . . . . .
H29 H 0.367473 0.519124 0.731766 0.055 Uiso 1 1 calc R U . . .
C32 C 0.6223(4) 0.4748(2) 0.8083(2) 0.0545(17) Uani 1 1 d . . . . .
H32 H 0.657410 0.461831 0.835675 0.065 Uiso 1 1 calc R U . . .
C81 C 0.2457(4) 0.3521(2) 0.6065(2) 0.0494(16) Uani 1 1 d . . . . .
H81 H 0.281999 0.353284 0.574174 0.059 Uiso 1 1 calc R U . . .
C57 C 0.5904(4) 0.20710(17) 0.4668(2) 0.0453(14) Uani 1 1 d . . . . .
H57 H 0.551200 0.200082 0.434863 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6808(4) 0.13416(18) 0.7344(2) 0.0501(16) Uani 1 1 d . . . . .
H8 H 0.654496 0.132808 0.767375 0.060 Uiso 1 1 calc R U . . .
C86 C 0.1710(4) 0.3705(2) 0.7313(2) 0.0575(18) Uani 1 1 d . . . . .
H86A H 0.150496 0.347596 0.710066 0.086 Uiso 1 1 calc R U . . .
H86B H 0.120275 0.377198 0.754858 0.086 Uiso 1 1 calc R U . . .
H86C H 0.230353 0.363770 0.751234 0.086 Uiso 1 1 calc R U . . .
C27 C 0.5943(5) 0.52898(18) 0.6979(3) 0.0563(17) Uani 1 1 d . . . . .
H27 H 0.614887 0.543941 0.669368 0.068 Uiso 1 1 calc R U . . .
C53 C 0.2953(4) 0.2225(2) 0.5195(3) 0.0568(17) Uani 1 1 d . . . . .
H53A H 0.304549 0.234622 0.553669 0.085 Uiso 1 1 calc R U . . .
H53B H 0.241107 0.203765 0.519501 0.085 Uiso 1 1 calc R U . . .
H53C H 0.281730 0.243458 0.493903 0.085 Uiso 1 1 calc R U . . .
C28 C 0.4915(5) 0.53062(17) 0.7022(2) 0.0492(15) Uani 1 1 d . . . . .
C45 C 0.4721(4) 0.0416(2) 0.6698(3) 0.063(2) Uani 1 1 d . . . . .
H45 H 0.445031 0.062795 0.692054 0.076 Uiso 1 1 calc R U . . .
C30 C 0.4447(4) 0.49132(19) 0.7851(2) 0.0476(15) Uani 1 1 d . . . . .
H30 H 0.384044 0.485364 0.798735 0.057 Uiso 1 1 calc R U . . .
C82 C 0.2795(5) 0.31393(19) 0.6344(3) 0.0581(17) Uani 1 1 d . . . . .
H82A H 0.347670 0.316582 0.645354 0.087 Uiso 1 1 calc R U . . .
H82B H 0.241087 0.309715 0.664543 0.087 Uiso 1 1 calc R U . . .
H82C H 0.271430 0.291077 0.611010 0.087 Uiso 1 1 calc R U . . .
C1 C 0.7648(5) 0.15779(18) 0.7347(2) 0.0493(15) Uani 1 1 d . . . . .
H1 H 0.780652 0.168648 0.767733 0.059 Uiso 1 1 calc R U . . .
C55 C 0.4391(5) 0.28389(19) 0.4294(2) 0.0587(18) Uani 1 1 d . . . . .
H55A H 0.374730 0.271823 0.428605 0.088 Uiso 1 1 calc R U . . .
H55B H 0.480727 0.268524 0.407314 0.088 Uiso 1 1 calc R U . . .
H55C H 0.434300 0.311487 0.416972 0.088 Uiso 1 1 calc R U . . .
C73 C 0.9030(4) 0.4378(2) 0.6928(3) 0.0602(18) Uani 1 1 d . . . . .
H73A H 0.904413 0.463808 0.675639 0.090 Uiso 1 1 calc R U . . .
H73B H 0.964542 0.433219 0.711857 0.090 Uiso 1 1 calc R U . . .
H73C H 0.850534 0.437376 0.716761 0.090 Uiso 1 1 calc R U . . .
C71 C 0.8687(5) 0.4611(3) 0.5432(4) 0.099(3) Uani 1 1 d . . . . .
H71A H 0.859236 0.479718 0.514300 0.149 Uiso 1 1 calc R U . . .
H71B H 0.896990 0.436236 0.531032 0.149 Uiso 1 1 calc R U . . .
H71C H 0.912204 0.473190 0.569587 0.149 Uiso 1 1 calc R U . . .
C74 C 0.9072(4) 0.3635(2) 0.6754(3) 0.0596(18) Uani 1 1 d . . . . .
H74A H 0.864957 0.358788 0.703928 0.089 Uiso 1 1 calc R U . . .
H74B H 0.974669 0.362185 0.688127 0.089 Uiso 1 1 calc R U . . .
H74C H 0.895391 0.342994 0.648939 0.089 Uiso 1 1 calc R U . . .
C58 C 0.6737(5) 0.2331(2) 0.4483(2) 0.0585(17) Uani 1 1 d . . . . .
H58A H 0.647540 0.257784 0.432957 0.088 Uiso 1 1 calc R U . . .
H58B H 0.708844 0.218346 0.422568 0.088 Uiso 1 1 calc R U . . .
H58C H 0.717646 0.239689 0.477619 0.088 Uiso 1 1 calc R U . . .
C78 C 0.2495(4) 0.4431(2) 0.5956(2) 0.0518(16) Uani 1 1 d . . . . .
H78 H 0.294427 0.465162 0.606667 0.062 Uiso 1 1 calc R U . . .
C48 C 0.4395(4) 0.1005(2) 0.5795(3) 0.0567(18) Uani 1 1 d . . . . .
H48 H 0.476328 0.120637 0.559939 0.068 Uiso 1 1 calc R U . . .
C79 C 0.1458(5) 0.4606(2) 0.5967(3) 0.076(2) Uani 1 1 d . . . . .
H79A H 0.138915 0.482585 0.571923 0.114 Uiso 1 1 calc R U . . .
H79B H 0.134374 0.470566 0.631290 0.114 Uiso 1 1 calc R U . . .
H79C H 0.098801 0.439642 0.587510 0.114 Uiso 1 1 calc R U . . .
C83 C 0.1390(4) 0.3480(2) 0.5892(3) 0.063(2) Uani 1 1 d . . . . .
H83A H 0.117510 0.372461 0.571388 0.095 Uiso 1 1 calc R U . . .
H83B H 0.130911 0.325184 0.565857 0.095 Uiso 1 1 calc R U . . .
H83C H 0.100567 0.343823 0.619389 0.095 Uiso 1 1 calc R U . . .
C85 C 0.2134(4) 0.4436(2) 0.7290(3) 0.0597(18) Uani 1 1 d . . . . .
H85A H 0.272881 0.438995 0.749841 0.090 Uiso 1 1 calc R U . . .
H85B H 0.160461 0.449118 0.751624 0.090 Uiso 1 1 calc R U . . .
H85C H 0.222114 0.466553 0.706242 0.090 Uiso 1 1 calc R U . . .
C56 C 0.4237(5) 0.31128(18) 0.5191(2) 0.0522(16) Uani 1 1 d . . . . .
H56A H 0.432763 0.339099 0.508553 0.078 Uiso 1 1 calc R U . . .
H56B H 0.445686 0.308074 0.555161 0.078 Uiso 1 1 calc R U . . .
H56C H 0.355228 0.304305 0.515082 0.078 Uiso 1 1 calc R U . . .
C59 C 0.6291(5) 0.16732(19) 0.4877(2) 0.0558(17) Uani 1 1 d . . . . .
H59A H 0.665610 0.171855 0.520332 0.084 Uiso 1 1 calc R U . . .
H59B H 0.671505 0.155351 0.462840 0.084 Uiso 1 1 calc R U . . .
H59C H 0.575191 0.149219 0.493392 0.084 Uiso 1 1 calc R U . . .
C26 C 0.6724(5) 0.5106(2) 0.7256(3) 0.0578(18) Uani 1 1 d . . . . .
H26 H 0.731733 0.514261 0.709463 0.069 Uiso 1 1 calc R U . . .
C66B C 0.476(2) 0.1725(5) 0.8034(8) 0.058(4) Uani 0.3333 1 d D U P B 2
H66B H 0.543538 0.163047 0.801274 0.070 Uiso 0.3333 1 calc R U P B 2
C80 C 0.2692(4) 0.4340(2) 0.5391(2) 0.0591(18) Uani 1 1 d . . . . .
H80A H 0.222101 0.414483 0.525425 0.089 Uiso 1 1 calc R U . . .
H80B H 0.334354 0.423165 0.536907 0.089 Uiso 1 1 calc R U . . .
H80C H 0.263532 0.458722 0.518874 0.089 Uiso 1 1 calc R U . . .
C50 C 0.3809(4) 0.1248(2) 0.6179(3) 0.068(2) Uani 1 1 d . . . . .
H50A H 0.335741 0.142448 0.598853 0.102 Uiso 1 1 calc R U . . .
H50B H 0.425014 0.140865 0.639944 0.102 Uiso 1 1 calc R U . . .
H50C H 0.344960 0.106448 0.639261 0.102 Uiso 1 1 calc R U . . .
C52 C 0.3683(5) 0.1788(2) 0.4539(3) 0.0614(18) Uani 1 1 d . . . . .
H52A H 0.360852 0.198863 0.426560 0.092 Uiso 1 1 calc R U . . .
H52B H 0.309195 0.162901 0.455035 0.092 Uiso 1 1 calc R U . . .
H52C H 0.422673 0.161257 0.446968 0.092 Uiso 1 1 calc R U . . .
C42 C 0.5842(4) 0.0311(2) 0.5701(3) 0.064(2) Uani 1 1 d . . . . .
H42 H 0.531515 0.011097 0.563993 0.077 Uiso 1 1 calc R U . . .
C75 C 0.7719(5) 0.3602(2) 0.5682(3) 0.069(2) Uani 1 1 d . . . . .
H75 H 0.767124 0.337359 0.592791 0.083 Uiso 1 1 calc R U . . .
C90 C 0.2924(6) 0.5523(2) 0.6498(3) 0.070(2) Uani 1 1 d . . . . .
H90 H 0.288213 0.522573 0.653472 0.084 Uiso 1 1 calc R U . . .
C96 C 0.4702(5) 0.5030(2) 0.9229(2) 0.064(2) Uani 1 1 d . . . . .
H96 H 0.461937 0.493417 0.958865 0.077 Uiso 1 1 calc R U . . .
C76 C 0.6916(5) 0.3559(2) 0.5323(3) 0.067(2) Uani 1 1 d . . . . .
H76A H 0.631523 0.357262 0.550526 0.100 Uiso 1 1 calc R U . . .
H76B H 0.695547 0.329977 0.514871 0.100 Uiso 1 1 calc R U . . .
H76C H 0.692679 0.377369 0.506744 0.100 Uiso 1 1 calc R U . . .
C46 C 0.5382(5) 0.0157(2) 0.7054(3) 0.070(2) Uani 1 1 d . . . . .
H46A H 0.502240 0.006532 0.734691 0.105 Uiso 1 1 calc R U . . .
H46B H 0.593820 0.031562 0.717907 0.105 Uiso 1 1 calc R U . . .
H46C H 0.560651 -0.007450 0.686233 0.105 Uiso 1 1 calc R U . . .
C97 C 0.5591(5) 0.5297(2) 0.9245(3) 0.075(2) Uani 1 1 d . . . . .
H97A H 0.570319 0.539459 0.889787 0.112 Uiso 1 1 calc R U . . .
H97B H 0.615274 0.514393 0.937460 0.112 Uiso 1 1 calc R U . . .
H97C H 0.548929 0.552476 0.947331 0.112 Uiso 1 1 calc R U . . .
C69 C 0.7699(5) 0.4521(2) 0.5665(3) 0.067(2) Uani 1 1 d . . . . .
H69 H 0.723450 0.445507 0.537219 0.081 Uiso 1 1 calc R U . . .
C68 C 0.4145(5) 0.1536(3) 0.7606(3) 0.082(2) Uani 1 1 d D U . . .
H68D H 0.440599 0.160576 0.727417 0.122 Uiso 0.3333 1 calc R U P B 2
H68E H 0.415043 0.124485 0.764765 0.122 Uiso 0.3333 1 calc R U P B 2
H68F H 0.348167 0.163434 0.761760 0.122 Uiso 0.3333 1 calc R U P B 2
H68A H 0.449245 0.154131 0.728670 0.122 Uiso 0.6667 1 calc R U P B 1
H68B H 0.415501 0.126401 0.774605 0.122 Uiso 0.6667 1 calc R U P B 1
H68C H 0.347591 0.161962 0.753446 0.122 Uiso 0.6667 1 calc R U P B 1
C77 C 0.8677(5) 0.3535(3) 0.5406(4) 0.114(4) Uani 1 1 d . . . . .
H77A H 0.879275 0.376224 0.517972 0.172 Uiso 1 1 calc R U . . .
H77B H 0.862838 0.328934 0.520123 0.172 Uiso 1 1 calc R U . . .
H77C H 0.921171 0.351089 0.566314 0.172 Uiso 1 1 calc R U . . .
C49 C 0.3724(5) 0.0797(2) 0.5396(3) 0.075(2) Uani 1 1 d . . . . .
H49A H 0.327626 0.062280 0.557157 0.112 Uiso 1 1 calc R U . . .
H49B H 0.410712 0.063634 0.516568 0.112 Uiso 1 1 calc R U . . .
H49C H 0.335835 0.099820 0.519513 0.112 Uiso 1 1 calc R U . . .
C99 C 0.3583(6) 0.4337(3) 0.8797(3) 0.077(2) Uani 1 1 d . . . . .
H99 H 0.314480 0.453123 0.861082 0.092 Uiso 1 1 calc R U . . .
C91 C 0.2357(6) 0.5697(2) 0.6941(3) 0.083(3) Uani 1 1 d . . . . .
H91A H 0.228972 0.598687 0.689544 0.125 Uiso 1 1 calc R U . . .
H91B H 0.270426 0.564213 0.727006 0.125 Uiso 1 1 calc R U . . .
H91C H 0.171666 0.557438 0.694016 0.125 Uiso 1 1 calc R U . . .
C100 C 0.3482(6) 0.3948(3) 0.8509(3) 0.082(2) Uani 1 1 d . . . . .
H10A H 0.383242 0.373757 0.870256 0.123 Uiso 1 1 calc R U . . .
H10B H 0.375022 0.397635 0.816949 0.123 Uiso 1 1 calc R U . . .
H10C H 0.279912 0.387550 0.846909 0.123 Uiso 1 1 calc R U . . .
C70 C 0.7357(7) 0.4909(2) 0.5904(3) 0.090(3) Uani 1 1 d . . . . .
H70A H 0.783430 0.499820 0.616856 0.135 Uiso 1 1 calc R U . . .
H70B H 0.673784 0.486375 0.606017 0.135 Uiso 1 1 calc R U . . .
H70C H 0.728037 0.511397 0.563644 0.135 Uiso 1 1 calc R U . . .
C87 C 0.4404(7) 0.6181(2) 0.6754(3) 0.084(3) Uani 1 1 d . . . . .
H87 H 0.416260 0.619400 0.710967 0.101 Uiso 1 1 calc R U . . .
C43 C 0.6699(5) 0.0070(3) 0.5933(4) 0.100(3) Uani 1 1 d . . . . .
H43A H 0.723485 0.025141 0.602242 0.150 Uiso 1 1 calc R U . . .
H43B H 0.690418 -0.012644 0.568111 0.150 Uiso 1 1 calc R U . . .
H43C H 0.650381 -0.006854 0.624324 0.150 Uiso 1 1 calc R U . . .
C94A C 0.4344(14) 0.5170(7) 0.5626(11) 0.050(6) Uani 0.3333 1 d D U P C 2
H94A H 0.484449 0.501056 0.580634 0.074 Uiso 0.3333 1 calc R U P C 2
H94B H 0.443178 0.515870 0.525441 0.074 Uiso 0.3333 1 calc R U P C 2
H94C H 0.370767 0.506387 0.569959 0.074 Uiso 0.3333 1 calc R U P C 2
C44 C 0.6082(6) 0.0458(2) 0.5165(3) 0.081(2) Uani 1 1 d . . . . .
H44A H 0.558653 0.064735 0.503927 0.122 Uiso 1 1 calc R U . . .
H44B H 0.610084 0.023004 0.492943 0.122 Uiso 1 1 calc R U . . .
H44C H 0.671125 0.059099 0.518281 0.122 Uiso 1 1 calc R U . . .
C63B C 0.5368(12) 0.2564(6) 0.8318(6) 0.045(4) Uani 0.3333 1 d D U P B 2
H63B H 0.556479 0.281527 0.814379 0.054 Uiso 0.3333 1 calc R U P B 2
C98 C 0.3795(6) 0.5279(3) 0.9073(3) 0.104(3) Uani 1 1 d . . . . .
H98A H 0.376907 0.551586 0.929240 0.156 Uiso 1 1 calc R U . . .
H98B H 0.321715 0.511601 0.911393 0.156 Uiso 1 1 calc R U . . .
H98C H 0.382574 0.536142 0.871252 0.156 Uiso 1 1 calc R U . . .
C47 C 0.3867(5) 0.0162(3) 0.6503(4) 0.108(4) Uani 1 1 d . . . . .
H47A H 0.409055 -0.004329 0.626872 0.161 Uiso 1 1 calc R U . . .
H47B H 0.339043 0.033294 0.632070 0.161 Uiso 1 1 calc R U . . .
H47C H 0.357099 0.003445 0.679588 0.161 Uiso 1 1 calc R U . . .
C67B C 0.4411(18) 0.1635(7) 0.8569(9) 0.059(6) Uani 0.3333 1 d D U P B 2
H67A H 0.474905 0.180823 0.882151 0.089 Uiso 0.3333 1 calc R U P B 2
H67B H 0.454612 0.135445 0.865553 0.089 Uiso 0.3333 1 calc R U P B 2
H67C H 0.371541 0.168300 0.857562 0.089 Uiso 0.3333 1 calc R U P B 2
C33A C 0.9816(18) 0.2320(7) 0.6642(8) 0.062(4) Uani 0.3 1 d D U P A 2
H33A H 0.917478 0.245107 0.667403 0.074 Uiso 0.3 1 calc R U P A 2
C103 C 0.586(2) 0.3778(8) 0.8861(15) 0.056(7) Uani 0.3333 1 d D U P D 2
H10D H 0.529533 0.362077 0.873729 0.083 Uiso 0.3333 1 calc R U P D 2
H10E H 0.628335 0.360940 0.907868 0.083 Uiso 0.3333 1 calc R U P D 2
H10F H 0.620383 0.387433 0.856648 0.083 Uiso 0.3333 1 calc R U P D 2
C101 C 0.3182(7) 0.4284(4) 0.9344(3) 0.111(4) Uani 1 1 d . . . . .
H10G H 0.251231 0.419153 0.931122 0.167 Uiso 1 1 calc R U . . .
H10H H 0.320730 0.454105 0.952547 0.167 Uiso 1 1 calc R U . . .
H10I H 0.357323 0.408757 0.953838 0.167 Uiso 1 1 calc R U . . .
C88 C 0.5455(8) 0.6311(2) 0.6794(4) 0.122(4) Uani 1 1 d . . . . .
H88A H 0.571235 0.631837 0.644998 0.183 Uiso 1 1 calc R U . . .
H88B H 0.582719 0.611992 0.700900 0.183 Uiso 1 1 calc R U . . .
H88C H 0.550252 0.657705 0.694984 0.183 Uiso 1 1 calc R U . . .
C60A C 0.3943(6) 0.2719(3) 0.7857(3) 0.055(2) Uani 0.6667 1 d D U P B 1
H60A H 0.412984 0.296493 0.766705 0.066 Uiso 0.6667 1 calc R U P B 1
C35A C 1.0432(19) 0.2601(7) 0.6333(11) 0.081(7) Uani 0.3 1 d D U P A 2
H35A H 1.049026 0.285946 0.650945 0.121 Uiso 0.3 1 calc R U P A 2
H35B H 1.012630 0.264053 0.598933 0.121 Uiso 0.3 1 calc R U P A 2
H35C H 1.107391 0.248517 0.630086 0.121 Uiso 0.3 1 calc R U P A 2
C65B C 0.6309(16) 0.2369(8) 0.8532(9) 0.054(5) Uani 0.3333 1 d D U P B 2
H65A H 0.662044 0.254517 0.879012 0.081 Uiso 0.3333 1 calc R U P B 2
H65B H 0.674376 0.232602 0.825049 0.081 Uiso 0.3333 1 calc R U P B 2
H65C H 0.616201 0.211181 0.869024 0.081 Uiso 0.3333 1 calc R U P B 2
C89 C 0.3813(7) 0.6494(2) 0.6428(4) 0.120(4) Uani 1 1 d . . . . .
H89A H 0.389207 0.675848 0.658528 0.180 Uiso 1 1 calc R U . . .
H89B H 0.312963 0.641943 0.641537 0.180 Uiso 1 1 calc R U . . .
H89C H 0.404462 0.650009 0.607796 0.180 Uiso 1 1 calc R U . . .
C39B C 1.0347(6) 0.1361(3) 0.6093(5) 0.063(2) Uani 0.7 1 d D U P A 1
H39B H 0.996244 0.116610 0.587625 0.076 Uiso 0.7 1 calc R U P A 1
C65A C 0.6253(8) 0.2944(3) 0.8394(4) 0.060(3) Uani 0.6667 1 d D . P B 1
H65D H 0.656118 0.300059 0.873243 0.089 Uiso 0.6667 1 calc R U P B 1
H65E H 0.570421 0.312406 0.833153 0.089 Uiso 0.6667 1 calc R U P B 1
H65F H 0.671993 0.298368 0.812755 0.089 Uiso 0.6667 1 calc R U P B 1
C93A C 0.4418(14) 0.5604(6) 0.5808(6) 0.052(5) Uani 0.3333 1 d D U P C 2
H93A H 0.386440 0.575055 0.563544 0.062 Uiso 0.3333 1 calc R U P C 2
C92 C 0.2383(7) 0.5624(2) 0.5982(3) 0.102(3) Uani 1 1 d . . . . .
H92A H 0.171122 0.553620 0.599276 0.153 Uiso 1 1 calc R U . . .
H92B H 0.269311 0.548690 0.570035 0.153 Uiso 1 1 calc R U . . .
H92C H 0.240216 0.591333 0.592428 0.153 Uiso 1 1 calc R U . . .
C102 C 0.5515(14) 0.4135(5) 0.9175(8) 0.052(5) Uani 0.3333 1 d D U P D 2
H102 H 0.506529 0.402720 0.942991 0.063 Uiso 0.3333 1 calc R U P D 2
C60B C 0.3386(11) 0.2448(5) 0.7714(8) 0.050(4) Uani 0.3333 1 d D U P B 2
H60B H 0.314699 0.232184 0.738378 0.060 Uiso 0.3333 1 calc R U P B 2
C64B C 0.4775(14) 0.2695(6) 0.8772(6) 0.058(5) Uani 0.3333 1 d D U P B 2
H64A H 0.453032 0.245843 0.894565 0.087 Uiso 0.3333 1 calc R U P B 2
H64B H 0.423272 0.286035 0.864531 0.087 Uiso 0.3333 1 calc R U P B 2
H64C H 0.518506 0.284991 0.901552 0.087 Uiso 0.3333 1 calc R U P B 2
C41B C 1.1282(7) 0.1437(4) 0.5816(6) 0.088(4) Uani 0.7 1 d D U P A 1
H41A H 1.113024 0.147791 0.544860 0.132 Uiso 0.7 1 calc R U P A 1
H41B H 1.171092 0.120616 0.586317 0.132 Uiso 0.7 1 calc R U P A 1
H41C H 1.160085 0.167574 0.596072 0.132 Uiso 0.7 1 calc R U P A 1
C40B C 1.0570(9) 0.1155(4) 0.6611(5) 0.080(3) Uani 0.7 1 d D U P A 1
H40A H 1.116843 0.126437 0.676820 0.120 Uiso 0.7 1 calc R U P A 1
H40B H 1.064601 0.086715 0.655620 0.120 Uiso 0.7 1 calc R U P A 1
H40C H 1.003977 0.120179 0.683887 0.120 Uiso 0.7 1 calc R U P A 1
C95B C 0.4759(11) 0.5858(4) 0.5464(5) 0.089(4) Uani 0.6667 1 d D U P C 1
H95A H 0.406499 0.587638 0.538247 0.133 Uiso 0.6667 1 calc R U P C 1
H95B H 0.508667 0.576407 0.516121 0.133 Uiso 0.6667 1 calc R U P C 1
H95C H 0.500864 0.612187 0.556520 0.133 Uiso 0.6667 1 calc R U P C 1
C104 C 0.5887(12) 0.4255(4) 0.9697(4) 0.089(4) Uani 0.6667 1 d D U P D 1
H10J H 0.591175 0.451902 0.985919 0.134 Uiso 0.6667 1 calc R U P D 1
H10K H 0.643995 0.409544 0.982567 0.134 Uiso 0.6667 1 calc R U P D 1
H10L H 0.528823 0.411962 0.978161 0.134 Uiso 0.6667 1 calc R U P D 1
C34A C 1.0273(19) 0.2282(11) 0.7181(10) 0.093(7) Uani 0.3 1 d D U P A 2
H34A H 1.097579 0.229640 0.716588 0.140 Uiso 0.3 1 calc R U P A 2
H34B H 1.009197 0.202495 0.732945 0.140 Uiso 0.3 1 calc R U P A 2
H34C H 1.004580 0.249986 0.739590 0.140 Uiso 0.3 1 calc R U P A 2
C113 C 0.6636(7) 0.0975(4) 0.8634(4) 0.061(4) Uani 0.5 1 d G . P E 2
H113 H 0.712515 0.110191 0.844865 0.073 Uiso 0.5 1 calc R U P E 2
C114 C 0.6501(6) 0.1081(3) 0.9142(4) 0.065(4) Uani 0.5 1 d G . P E 2
C115 C 0.5785(7) 0.0896(3) 0.9413(3) 0.059(4) Uani 0.5 1 d G . P E 2
H115 H 0.569323 0.096733 0.976007 0.071 Uiso 0.5 1 calc R U P E 2
C116 C 0.5204(5) 0.0605(3) 0.9175(4) 0.061(4) Uani 0.5 1 d G . P E 2
H116 H 0.471442 0.047893 0.935945 0.073 Uiso 0.5 1 calc R U P E 2
C117 C 0.5338(7) 0.0500(3) 0.8666(4) 0.056(4) Uani 0.5 1 d G . P E 2
H117 H 0.494096 0.030202 0.850343 0.068 Uiso 0.5 1 calc R U P E 2
C112 C 0.6054(8) 0.0685(4) 0.8396(3) 0.073(9) Uani 0.5 1 d G . P E 2
H112 H 0.614632 0.061350 0.804802 0.087 Uiso 0.5 1 calc R U P E 2
C118 C 0.7160(17) 0.1389(8) 0.9406(11) 0.089(12) Uani 0.5 1 d . . P E 2
H11A H 0.778228 0.126542 0.950185 0.133 Uiso 0.5 1 calc R U P E 2
H11B H 0.686258 0.148764 0.971620 0.133 Uiso 0.5 1 calc R U P E 2
H11C H 0.725834 0.161233 0.917094 0.133 Uiso 0.5 1 calc R U P E 2
C109 C 0.7417(16) 0.1332(8) 0.9156(7) 0.061(4) Uani 0.5 1 d . U P F 1
H109 H 0.807901 0.140426 0.917460 0.074 Uiso 0.5 1 calc R U P F 1
C110 C 0.7090(10) 0.1056(5) 0.8803(6) 0.058(3) Uani 0.5 1 d . U P F 1
H110 H 0.751399 0.094375 0.856610 0.070 Uiso 0.5 1 calc R U P F 1
C105 C 0.6123(10) 0.0942(5) 0.8795(6) 0.054(3) Uani 0.5 1 d . U P F 1
C111 C 0.5731(18) 0.0652(6) 0.8403(7) 0.060(5) Uani 0.5 1 d . U P F 1
H11D H 0.516616 0.076811 0.821967 0.090 Uiso 0.5 1 calc R U P F 1
H11E H 0.554396 0.040500 0.857476 0.090 Uiso 0.5 1 calc R U P F 1
H11F H 0.622605 0.059213 0.815783 0.090 Uiso 0.5 1 calc R U P F 1
C107 C 0.5842(9) 0.1394(5) 0.9502(5) 0.060(3) Uani 0.5 1 d . U P F 1
H107 H 0.542157 0.150686 0.974017 0.072 Uiso 0.5 1 calc R U P F 1
C106 C 0.5519(9) 0.1102(4) 0.9149(5) 0.055(3) Uani 0.5 1 d . U P F 1
H106 H 0.486998 0.101224 0.915271 0.066 Uiso 0.5 1 calc R U P F 1
C108 C 0.6775(14) 0.1509(8) 0.9492(11) 0.062(4) Uani 0.5 1 d . U P F 1
H108 H 0.700369 0.171431 0.971831 0.075 Uiso 0.5 1 calc R U P F 1
C120 C 0.4581(9) 0.0852(3) 0.3741(5) 0.084(5) Uani 0.5 1 d G U P G 1
H120 H 0.458034 0.059943 0.390656 0.101 Uiso 0.5 1 calc R U P G 1
C119 C 0.5424(7) 0.1076(4) 0.3739(5) 0.094(7) Uani 0.5 1 d G U P G 1
H119 H 0.599943 0.097620 0.390304 0.112 Uiso 0.5 1 calc R U P G 1
C124 C 0.5424(8) 0.1447(4) 0.3497(5) 0.073(5) Uani 0.5 1 d G U P G 1
H124 H 0.600001 0.159953 0.349562 0.087 Uiso 0.5 1 calc R U P G 1
C123 C 0.4581(11) 0.1593(4) 0.3257(6) 0.091(6) Uani 0.5 1 d G U P G 1
C122 C 0.3738(8) 0.1369(4) 0.3259(6) 0.091(7) Uani 0.5 1 d G U P G 1
H122 H 0.316240 0.146932 0.309524 0.109 Uiso 0.5 1 calc R U P G 1
C121 C 0.3738(7) 0.0999(4) 0.3501(5) 0.075(5) Uani 0.5 1 d G U P G 1
H121 H 0.316180 0.084599 0.350266 0.090 Uiso 0.5 1 calc R U P G 1
C130 C 0.3734(15) 0.1482(5) 0.3231(7) 0.143(10) Uani 0.5 1 d G U P H 2
H130 H 0.332774 0.125582 0.325846 0.172 Uiso 0.5 1 calc R U P H 2
C129 C 0.4714(16) 0.1451(5) 0.3359(7) 0.133(9) Uani 0.5 1 d G U P H 2
C128 C 0.5308(11) 0.1783(7) 0.3319(6) 0.120(8) Uani 0.5 1 d G U P H 2
H128 H 0.597773 0.176155 0.340706 0.144 Uiso 0.5 1 calc R U P H 2
C127 C 0.4923(13) 0.2146(5) 0.3150(7) 0.128(9) Uani 0.5 1 d G U P H 2
H127 H 0.532911 0.237236 0.312283 0.154 Uiso 0.5 1 calc R U P H 2
C126 C 0.3943(14) 0.2177(4) 0.3022(6) 0.105(7) Uani 0.5 1 d G U P H 2
H126 H 0.367981 0.242490 0.290642 0.126 Uiso 0.5 1 calc R U P H 2
C131 C 0.3349(11) 0.1845(6) 0.3062(5) 0.117(7) Uani 0.5 1 d G U P H 2
H131 H 0.267911 0.186664 0.297423 0.140 Uiso 0.5 1 calc R U P H 2
C132 C 0.496(2) 0.1050(8) 0.3496(10) 0.146(11) Uani 0.5 1 d . U P H 2
H13A H 0.443821 0.087038 0.338589 0.219 Uiso 0.5 1 calc R U P H 2
H13B H 0.507620 0.103140 0.387025 0.219 Uiso 0.5 1 calc R U P H 2
H13C H 0.555301 0.097337 0.332694 0.219 Uiso 0.5 1 calc R U P H 2
C125 C 0.456(3) 0.1978(8) 0.3039(11) 0.161(14) Uani 0.5 1 d . U P G 1
H12A H 0.518518 0.210813 0.310403 0.242 Uiso 0.5 1 calc R U P G 1
H12B H 0.405464 0.213690 0.319283 0.242 Uiso 0.5 1 calc R U P G 1
H12C H 0.442244 0.195732 0.266665 0.242 Uiso 0.5 1 calc R U P G 1
C36B C 0.9204(8) 0.2066(3) 0.5476(4) 0.078(3) Uani 0.7 1 d D U P A 1
H36B H 0.854927 0.218862 0.549221 0.094 Uiso 0.7 1 calc R U P A 1
C37B C 0.9182(9) 0.1762(4) 0.5037(5) 0.079(3) Uani 0.7 1 d D U P A 1
H37A H 0.983773 0.166656 0.498546 0.118 Uiso 0.7 1 calc R U P A 1
H37B H 0.892445 0.188958 0.472034 0.118 Uiso 0.7 1 calc R U P A 1
H37C H 0.877107 0.153638 0.512303 0.118 Uiso 0.7 1 calc R U P A 1
C38 C 0.9911(7) 0.2388(3) 0.5321(4) 0.115(3) Uani 1 1 d D U . . .
H38A H 0.995882 0.259376 0.558859 0.173 Uiso 0.7 1 calc R U P A 1
H38B H 1.054618 0.226764 0.528011 0.173 Uiso 0.7 1 calc R U P A 1
H38C H 0.968157 0.250866 0.499491 0.173 Uiso 0.7 1 calc R U P A 1
H38D H 0.976813 0.259802 0.556834 0.173 Uiso 0.3 1 calc R U P A 2
H38E H 1.060666 0.237849 0.527482 0.173 Uiso 0.3 1 calc R U P A 2
H38F H 0.957286 0.244495 0.499027 0.173 Uiso 0.3 1 calc R U P A 2
C35B C 0.9718(7) 0.2588(3) 0.6655(5) 0.063(3) Uani 0.7 1 d D U P A 1
H35D H 0.948406 0.270121 0.632532 0.095 Uiso 0.7 1 calc R U P A 1
H35E H 1.014715 0.277984 0.683461 0.095 Uiso 0.7 1 calc R U P A 1
H35F H 0.916839 0.253057 0.686689 0.095 Uiso 0.7 1 calc R U P A 1
C34B C 1.0889(12) 0.2085(5) 0.7008(6) 0.135(6) Uani 0.7 1 d D U P A 1
H34D H 1.050396 0.194424 0.725726 0.203 Uiso 0.7 1 calc R U P A 1
H34E H 1.117809 0.232386 0.717038 0.203 Uiso 0.7 1 calc R U P A 1
H34F H 1.139940 0.190875 0.689422 0.203 Uiso 0.7 1 calc R U P A 1
C39A C 1.0528(15) 0.1420(8) 0.6412(10) 0.065(4) Uani 0.3 1 d D U P A 2
H39A H 1.037316 0.118627 0.618339 0.078 Uiso 0.3 1 calc R U P A 2
C40A C 1.059(2) 0.1271(10) 0.6966(10) 0.080(7) Uani 0.3 1 d D U P A 2
H40D H 1.103418 0.104296 0.699431 0.120 Uiso 0.3 1 calc R U P A 2
H40E H 0.995036 0.118730 0.706722 0.120 Uiso 0.3 1 calc R U P A 2
H40F H 1.082960 0.148592 0.719372 0.120 Uiso 0.3 1 calc R U P A 2
C41A C 1.1543(15) 0.1568(9) 0.6295(14) 0.092(7) Uani 0.3 1 d D U P A 2
H41D H 1.164161 0.183655 0.643727 0.138 Uiso 0.3 1 calc R U P A 2
H41E H 1.160919 0.157544 0.592152 0.138 Uiso 0.3 1 calc R U P A 2
H41F H 1.202589 0.138568 0.645072 0.138 Uiso 0.3 1 calc R U P A 2
C36A C 0.956(2) 0.1973(6) 0.5529(10) 0.073(4) Uani 0.3 1 d D U P A 2
H36A H 0.885310 0.200766 0.546854 0.088 Uiso 0.3 1 calc R U P A 2
C37A C 0.970(2) 0.1589(8) 0.5211(11) 0.077(7) Uani 0.3 1 d D U P A 2
H37D H 0.967320 0.165477 0.484342 0.115 Uiso 0.3 1 calc R U P A 2
H37E H 0.919483 0.139675 0.528231 0.115 Uiso 0.3 1 calc R U P A 2
H37F H 1.033441 0.147091 0.530471 0.115 Uiso 0.3 1 calc R U P A 2
C33B C 1.0263(7) 0.2205(3) 0.6561(5) 0.065(3) Uani 0.7 1 d D U P A 1
H33B H 1.074848 0.229761 0.631499 0.078 Uiso 0.7 1 calc R U P A 1
Si2A Si 0.9596(19) 0.1831(6) 0.6254(8) 0.052(3) Uani 0.3 1 d D U P A 2
C62A C 0.2997(6) 0.2565(4) 0.7591(4) 0.061(3) Uani 0.6667 1 d D . P B 1
H62A H 0.284139 0.230185 0.772859 0.092 Uiso 0.6667 1 calc R U P B 1
H62B H 0.307713 0.254439 0.721947 0.092 Uiso 0.6667 1 calc R U P B 1
H62C H 0.247321 0.275227 0.765530 0.092 Uiso 0.6667 1 calc R U P B 1
C62B C 0.3320(16) 0.2893(5) 0.7610(8) 0.056(5) Uani 0.3333 1 d D U P B 2
H62D H 0.351370 0.304031 0.792293 0.085 Uiso 0.3333 1 calc R U P B 2
H62E H 0.265455 0.296277 0.750372 0.085 Uiso 0.3333 1 calc R U P B 2
H62F H 0.374800 0.296364 0.733462 0.085 Uiso 0.3333 1 calc R U P B 2
C61A C 0.3691(8) 0.2854(4) 0.8404(4) 0.071(3) Uani 0.6667 1 d D . P B 1
H61A H 0.314994 0.304231 0.837935 0.106 Uiso 0.6667 1 calc R U P B 1
H61B H 0.425250 0.298548 0.857189 0.106 Uiso 0.6667 1 calc R U P B 1
H61C H 0.351228 0.262094 0.860558 0.106 Uiso 0.6667 1 calc R U P B 1
C63A C 0.5901(8) 0.2512(3) 0.8379(4) 0.048(2) Uani 0.6667 1 d D U P B 1
H63A H 0.552611 0.248574 0.869644 0.058 Uiso 0.6667 1 calc R U P B 1
C64A C 0.6758(8) 0.2230(4) 0.8476(5) 0.062(3) Uani 0.6667 1 d D . P B 1
H64D H 0.716758 0.223565 0.817928 0.093 Uiso 0.6667 1 calc R U P B 1
H64E H 0.652230 0.195750 0.852664 0.093 Uiso 0.6667 1 calc R U P B 1
H64F H 0.713345 0.231650 0.878433 0.093 Uiso 0.6667 1 calc R U P B 1
Si3A Si 0.5002(3) 0.23591(13) 0.78360(19) 0.0439(9) Uani 0.6667 1 d D U P B 1
C61B C 0.2688(13) 0.2307(6) 0.8106(8) 0.066(5) Uani 0.3333 1 d D U P B 2
H61D H 0.282689 0.202772 0.819624 0.098 Uiso 0.3333 1 calc R U P B 2
H61E H 0.202630 0.232815 0.796030 0.098 Uiso 0.3333 1 calc R U P B 2
H61F H 0.275800 0.247301 0.841572 0.098 Uiso 0.3333 1 calc R U P B 2
C66A C 0.4637(9) 0.1825(3) 0.8002(4) 0.053(3) Uani 0.6667 1 d D U P B 1
H66A H 0.526304 0.169087 0.809976 0.064 Uiso 0.6667 1 calc R U P B 1
C67A C 0.4068(9) 0.1810(4) 0.8506(5) 0.071(4) Uani 0.6667 1 d D . P B 1
H67D H 0.340992 0.190658 0.843424 0.106 Uiso 0.6667 1 calc R U P B 1
H67E H 0.439068 0.197888 0.876848 0.106 Uiso 0.6667 1 calc R U P B 1
H67F H 0.404705 0.153359 0.863084 0.106 Uiso 0.6667 1 calc R U P B 1
C95A C 0.5330(16) 0.5819(8) 0.5657(10) 0.073(6) Uani 0.3333 1 d D U P C 2
H95D H 0.526993 0.610537 0.572878 0.110 Uiso 0.3333 1 calc R U P C 2
H95E H 0.542107 0.577961 0.528952 0.110 Uiso 0.3333 1 calc R U P C 2
H95F H 0.588604 0.571073 0.585677 0.110 Uiso 0.3333 1 calc R U P C 2
C1D C 0.6112(13) 0.3901(5) 0.8867(8) 0.075(5) Uani 0.6667 1 d D U P D 1
H1DA H 0.561548 0.370790 0.895477 0.113 Uiso 0.6667 1 calc R U P D 1
H1DB H 0.674711 0.380070 0.898481 0.113 Uiso 0.6667 1 calc R U P D 1
H1DC H 0.609604 0.393985 0.849371 0.113 Uiso 0.6667 1 calc R U P D 1
C1E C 0.5920(9) 0.4299(4) 0.9130(4) 0.065(3) Uani 0.6667 1 d D U P D 1
H1E H 0.649343 0.447089 0.906992 0.078 Uiso 0.6667 1 calc R U P D 1
C1F C 0.6409(12) 0.4302(7) 0.9489(8) 0.056(5) Uani 0.3333 1 d D U P D 2
H1FA H 0.660021 0.411266 0.976269 0.085 Uiso 0.3333 1 calc R U P D 2
H1FB H 0.624498 0.455920 0.964193 0.085 Uiso 0.3333 1 calc R U P D 2
H1FC H 0.694339 0.433818 0.926059 0.085 Uiso 0.3333 1 calc R U P D 2
C93B C 0.4943(9) 0.5565(3) 0.5906(4) 0.061(3) Uani 0.6667 1 d D U P C 1
H93B H 0.564474 0.558634 0.600590 0.074 Uiso 0.6667 1 calc R U P C 1
C94B C 0.4785(9) 0.5140(4) 0.5702(5) 0.062(3) Uani 0.6667 1 d D U P C 1
H94D H 0.483590 0.495004 0.598854 0.093 Uiso 0.6667 1 calc R U P C 1
H94E H 0.527427 0.507702 0.545438 0.093 Uiso 0.6667 1 calc R U P C 1
H94F H 0.414215 0.511960 0.553117 0.093 Uiso 0.6667 1 calc R U P C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 1 0 0.1177
1 7 0 0.1159
4 7 1 0.1321
6 0 7 0.1383
1 -7 2 0.0794
3 -7 -2 0.1140
5 6 -7 0.1192
0 -7 3 0.0667
-7 -1 -7 0.1375
-2 7 0 0.0779
-4 -3 7 0.1503
0 7 -3 0.0886
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
C20 Pr2 C27 102.79(18) . . ?
C21 Pr2 C20 29.67(14) . . ?
C21 Pr2 C27 112.96(19) . . ?
C18 Pr2 C20 55.09(16) . . ?
C18 Pr2 C21 75.36(15) . . ?
C18 Pr2 C23 76.48(16) . . ?
C18 Pr2 C32 97.10(17) . . ?
C18 Pr2 C27 120.78(18) . . ?
C23 Pr2 C20 75.11(15) . . ?
C23 Pr2 C21 55.16(16) . . ?
C23 Pr2 C32 118.10(19) . . ?
C23 Pr2 C27 158.06(18) . . ?
C25 Pr2 C20 123.61(18) . . ?
C25 Pr2 C21 152.82(18) . . ?
C25 Pr2 C18 88.96(17) . . ?
C25 Pr2 C23 142.8(2) . . ?
C25 Pr2 C17 94.74(19) . . ?
C25 Pr2 C24 115.1(2) . . ?
C25 Pr2 C32 29.2(2) . . ?
C25 Pr2 C27 56.6(2) . . ?
C25 Pr2 C30 75.90(18) . . ?
C25 Pr2 C26 29.9(2) . . ?
C17 Pr2 C20 74.81(16) . . ?
C17 Pr2 C21 82.68(16) . . ?
C17 Pr2 C18 29.81(15) . . ?
C17 Pr2 C23 56.60(16) . . ?
C17 Pr2 C24 29.95(15) . . ?
C17 Pr2 C32 88.00(18) . . ?
C17 Pr2 C27 144.74(19) . . ?
C24 Pr2 C20 82.34(16) . . ?
C24 Pr2 C21 74.74(17) . . ?
C24 Pr2 C18 56.78(16) . . ?
C24 Pr2 C23 29.50(15) . . ?
C24 Pr2 C32 96.5(2) . . ?
C24 Pr2 C27 171.66(19) . . ?
C29 Pr2 C20 131.13(16) . . ?
C29 Pr2 C21 112.19(16) . . ?
C29 Pr2 C18 172.33(17) . . ?
C29 Pr2 C23 108.66(17) . . ?
C29 Pr2 C25 83.55(18) . . ?
C29 Pr2 C17 149.17(18) . . ?
C29 Pr2 C24 125.38(18) . . ?
C29 Pr2 C32 75.53(18) . . ?
C29 Pr2 C27 55.85(19) . . ?
C29 Pr2 C30 29.85(17) . . ?
C29 Pr2 C26 76.02(19) . . ?
C32 Pr2 C20 147.45(16) . . ?
C32 Pr2 C21 170.60(18) . . ?
C32 Pr2 C27 75.6(2) . . ?
C30 Pr2 C20 156.41(16) . . ?
C30 Pr2 C21 128.67(16) . . ?
C30 Pr2 C18 145.76(17) . . ?
C30 Pr2 C23 97.15(18) . . ?
C30 Pr2 C17 119.95(18) . . ?
C30 Pr2 C24 102.01(18) . . ?
C30 Pr2 C32 55.77(17) . . ?
C30 Pr2 C27 76.0(2) . . ?
C26 Pr2 C20 106.94(18) . . ?
C26 Pr2 C21 129.8(2) . . ?
C26 Pr2 C18 98.23(18) . . ?
C26 Pr2 C23 172.04(19) . . ?
C26 Pr2 C17 116.10(19) . . ?
C26 Pr2 C24 142.57(19) . . ?
C26 Pr2 C32 56.1(2) . . ?
C26 Pr2 C27 29.7(2) . . ?
C26 Pr2 C30 83.84(19) . . ?
C12 Pr1 C3 100.43(16) . . ?
C12 Pr1 C5 111.88(16) . . ?
C12 Pr1 C14 55.51(16) . . ?
C12 Pr1 C4 99.40(16) . . ?
C5 Pr1 C3 57.10(15) . . ?
C15 Pr1 C3 168.22(18) . . ?
C15 Pr1 C12 75.83(17) . . ?
C15 Pr1 C5 134.67(17) . . ?
C15 Pr1 C14 30.06(16) . . ?
C15 Pr1 C4 160.92(17) . . ?
C15 Pr1 C9 55.79(19) . . ?
C15 Pr1 C8 105.59(18) . . ?
C2 Pr1 C3 29.42(17) . . ?
C2 Pr1 C12 116.68(17) . . ?
C2 Pr1 C5 75.79(16) . . ?
C2 Pr1 C15 142.92(18) . . ?
C2 Pr1 C14 166.46(18) . . ?
C2 Pr1 C4 55.80(17) . . ?
C2 Pr1 C9 91.48(18) . . ?
C2 Pr1 C8 56.34(19) . . ?
C14 Pr1 C3 153.11(17) . . ?
C14 Pr1 C5 116.81(16) . . ?
C4 Pr1 C3 29.87(16) . . ?
C4 Pr1 C5 29.87(14) . . ?
C4 Pr1 C14 133.07(16) . . ?
C11 Pr1 C3 88.64(16) . . ?
C11 Pr1 C12 29.77(16) . . ?
C11 Pr1 C5 126.85(16) . . ?
C11 Pr1 C15 82.74(18) . . ?
C11 Pr1 C2 93.52(17) . . ?
C11 Pr1 C14 75.07(17) . . ?
C11 Pr1 C4 102.40(16) . . ?
C11 Pr1 C9 56.56(18) . . ?
C11 Pr1 C10 29.79(16) . . ?
C11 Pr1 C8 140.38(19) . . ?
C11 Pr1 C1 112.71(18) . . ?
C9 Pr1 C3 112.62(18) . . ?
C9 Pr1 C12 76.94(17) . . ?
C9 Pr1 C5 166.74(17) . . ?
C9 Pr1 C14 76.22(18) . . ?
C9 Pr1 C4 141.94(18) . . ?
C9 Pr1 C8 95.66(19) . . ?
C10 Pr1 C3 93.35(17) . . ?
C10 Pr1 C12 56.85(17) . . ?
C10 Pr1 C5 147.80(17) . . ?
C10 Pr1 C15 75.20(19) . . ?
C10 Pr1 C2 83.39(17) . . ?
C10 Pr1 C14 83.11(18) . . ?
C10 Pr1 C4 118.08(17) . . ?
C10 Pr1 C9 29.59(18) . . ?
C10 Pr1 C8 113.74(19) . . ?
C10 Pr1 C1 91.29(18) . . ?
C8 Pr1 C3 76.19(17) . . ?
C8 Pr1 C12 170.14(19) . . ?
C8 Pr1 C5 74.32(18) . . ?
C8 Pr1 C14 129.57(17) . . ?
C8 Pr1 C4 82.32(17) . . ?
C1 Pr1 C3 56.16(18) . . ?
C1 Pr1 C12 141.23(19) . . ?
C1 Pr1 C5 82.58(17) . . ?
C1 Pr1 C15 120.25(18) . . ?
C1 Pr1 C2 29.48(18) . . ?
C1 Pr1 C14 150.14(18) . . ?
C1 Pr1 C4 75.09(18) . . ?
C1 Pr1 C9 84.48(18) . . ?
C1 Pr1 C8 29.78(18) . . ?
C12 K1 C22 155.09(14) . . ?
C12 K1 C20 122.57(14) . . ?
C12 K1 C21 136.92(14) . . ?
C19 K1 C12 115.38(14) . . ?
C19 K1 C22 66.02(13) . . ?
C19 K1 C20 25.47(12) . . ?
C19 K1 C21 48.40(12) . . ?
C20 K1 C22 47.97(13) . . ?
C20 K1 C21 25.23(12) . . ?
C21 K1 C22 24.97(12) . . ?
C18 K1 C12 120.79(14) . . ?
C18 K1 C19 25.96(13) . . ?
C18 K1 C22 72.27(13) . . ?
C18 K1 C20 47.87(14) . . ?
C18 K1 C21 64.35(13) . . ?
C18 K1 C23 66.80(14) . . ?
C18 K1 C9 94.69(16) . . ?
C23 K1 C12 171.94(15) . . ?
C23 K1 C19 72.59(13) . . ?
C23 K1 C22 25.30(13) . . ?
C23 K1 C20 64.01(13) . . ?
C23 K1 C21 47.07(13) . . ?
C11 K1 C12 25.88(14) . . ?
C11 K1 C19 101.96(14) . . ?
C11 K1 C22 167.40(15) . . ?
C11 K1 C20 119.45(14) . . ?
C11 K1 C21 143.05(15) . . ?
C11 K1 C18 98.66(15) . . ?
C11 K1 C23 157.87(15) . . ?
C11 K1 C9 49.90(16) . . ?
C17 K1 C12 135.49(15) . . ?
C17 K1 C19 49.95(15) . . ?
C17 K1 C22 66.13(13) . . ?
C17 K1 C20 64.71(15) . . ?
C17 K1 C21 70.56(14) . . ?
C17 K1 C18 26.84(14) . . ?
C17 K1 C23 50.07(13) . . ?
C17 K1 C11 109.69(15) . . ?
C17 K1 C24 27.07(14) . . ?
C17 K1 C9 84.05(16) . . ?
C24 K1 C12 156.10(15) . . ?
C24 K1 C19 67.19(15) . . ?
C24 K1 C22 48.81(14) . . ?
C24 K1 C20 70.84(15) . . ?
C24 K1 C21 64.01(14) . . ?
C24 K1 C18 50.77(15) . . ?
C24 K1 C23 26.18(13) . . ?
C24 K1 C11 131.74(15) . . ?
C24 K1 C9 91.46(16) . . ?
C9 K1 C12 65.77(15) . . ?
C9 K1 C19 116.75(16) . . ?
C9 K1 C22 137.73(15) . . ?
C9 K1 C20 141.94(16) . . ?
C9 K1 C21 154.27(16) . . ?
C9 K1 C23 112.48(16) . . ?
C10 K1 C12 49.60(15) . . ?
C10 K1 C19 102.23(15) . . ?
C10 K1 C22 154.87(15) . . ?
C10 K1 C20 126.50(15) . . ?
C10 K1 C21 150.57(16) . . ?
C10 K1 C18 87.84(15) . . ?
C10 K1 C23 131.89(15) . . ?
C10 K1 C11 26.80(15) . . ?
C10 K1 C17 89.16(15) . . ?
C10 K1 C24 106.61(15) . . ?
C10 K1 C9 26.41(16) . . ?
C3 K2 C32 151.51(16) 2_656 . ?
C3 K2 C27 137.89(16) 2_656 . ?
C5 K2 C3 50.02(14) 2_656 2_656 ?
C5 K2 C2 65.66(14) 2_656 2_656 ?
C5 K2 C6 26.27(14) 2_656 2_656 ?
C5 K2 C4 26.43(13) 2_656 2_656 ?
C5 K2 C32 121.19(15) 2_656 . ?
C5 K2 C27 162.10(16) 2_656 . ?
C2 K2 C3 25.70(15) 2_656 2_656 ?
C2 K2 C6 73.25(15) 2_656 2_656 ?
C2 K2 C32 169.33(15) 2_656 . ?
C2 K2 C27 115.96(16) 2_656 . ?
C6 K2 C3 67.85(14) 2_656 2_656 ?
C6 K2 C32 116.66(15) 2_656 . ?
C6 K2 C27 135.84(16) 2_656 . ?
C4 K2 C3 26.20(14) 2_656 2_656 ?
C4 K2 C2 48.48(15) 2_656 2_656 ?
C4 K2 C6 50.12(14) 2_656 2_656 ?
C4 K2 C32 133.92(16) 2_656 . ?
C4 K2 C27 164.01(16) 2_656 . ?
C25 K2 C3 173.75(19) . 2_656 ?
C25 K2 C5 125.41(16) . 2_656 ?
C25 K2 C2 160.28(19) . 2_656 ?
C25 K2 C6 109.65(15) . 2_656 ?
C25 K2 C4 148.05(17) . 2_656 ?
C25 K2 C7 107.35(16) . 2_656 ?
C25 K2 C32 23.84(16) . . ?
C25 K2 C8 117.00(19) . 2_656 ?
C25 K2 C27 47.94(17) . . ?
C25 K2 C1 136.21(19) . 2_656 ?
C7 K2 C3 73.06(15) 2_656 2_656 ?
C7 K2 C5 48.76(16) 2_656 2_656 ?
C7 K2 C2 66.23(16) 2_656 2_656 ?
C7 K2 C6 26.08(16) 2_656 2_656 ?
C7 K2 C4 65.78(15) 2_656 2_656 ?
C7 K2 C32 124.39(16) 2_656 . ?
C7 K2 C27 114.24(17) 2_656 . ?
C7 K2 C1 49.55(17) 2_656 2_656 ?
C8 K2 C3 66.17(16) 2_656 2_656 ?
C8 K2 C5 65.21(16) 2_656 2_656 ?
C8 K2 C2 49.24(17) 2_656 2_656 ?
C8 K2 C6 49.50(17) 2_656 2_656 ?
C8 K2 C4 71.43(16) 2_656 2_656 ?
C8 K2 C7 26.10(16) 2_656 2_656 ?
C8 K2 C32 139.80(17) 2_656 . ?
C8 K2 C27 101.60(17) 2_656 . ?
C8 K2 C1 26.30(16) 2_656 2_656 ?
C27 K2 C32 60.45(16) . . ?
C1 K2 C3 48.82(16) 2_656 2_656 ?
C1 K2 C5 71.48(15) 2_656 2_656 ?
C1 K2 C2 25.74(15) 2_656 2_656 ?
C1 K2 C6 66.68(16) 2_656 2_656 ?
C1 K2 C4 64.86(16) 2_656 2_656 ?
C1 K2 C32 159.58(17) 2_656 . ?
C1 K2 C27 102.35(17) 2_656 . ?
C26 K2 C3 159.50(19) . 2_656 ?
C26 K2 C5 141.14(17) . 2_656 ?
C26 K2 C2 134.03(19) . 2_656 ?
C26 K2 C6 117.13(17) . 2_656 ?
C26 K2 C4 167.23(16) . 2_656 ?
C26 K2 C25 26.74(18) . . ?
C26 K2 C7 102.85(17) . 2_656 ?
C26 K2 C32 46.80(18) . . ?
C26 K2 C8 101.07(18) . 2_656 ?
C26 K2 C27 25.13(16) . . ?
C26 K2 C1 112.96(19) . 2_656 ?
C13 Si4 C51 110.1(3) . . ?
C54 Si4 C13 108.4(2) . . ?
C54 Si4 C51 112.2(3) . . ?
C54 Si4 C57 105.5(3) . . ?
C57 Si4 C13 113.9(2) . . ?
C57 Si4 C51 106.7(3) . . ?
C22 Si6 C84 114.6(2) . . ?
C22 Si6 C78 109.7(3) . . ?
C81 Si6 C22 108.0(2) . . ?
C81 Si6 C84 109.6(3) . . ?
C81 Si6 C78 107.9(3) . . ?
C78 Si6 C84 106.8(3) . . ?
C19 Si5 C72 114.0(2) . . ?
C19 Si5 C75 104.7(3) . . ?
C72 Si5 C75 103.6(3) . . ?
C69 Si5 C19 112.9(3) . . ?
C69 Si5 C72 113.6(3) . . ?
C69 Si5 C75 106.9(4) . . ?
C6 Si1 C45 109.3(3) . . ?
C48 Si1 C6 108.9(3) . . ?
C48 Si1 C45 108.2(3) . . ?
C48 Si1 C42 109.1(3) . . ?
C42 Si1 C6 112.0(3) . . ?
C42 Si1 C45 109.3(3) . . ?
C3 Si2B C36B 109.2(5) . . ?
C39B Si2B C3 104.1(5) . . ?
C39B Si2B C36B 111.9(7) . . ?
C33B Si2B C3 114.9(7) . . ?
C33B Si2B C39B 108.3(6) . . ?
C33B Si2B C36B 108.5(7) . . ?
C31 Si8 C99 113.5(3) . . ?
C31 Si8 C102 121.1(7) . . ?
C31 Si8 C1E 106.8(4) . . ?
C96 Si8 C31 107.0(3) . . ?
C96 Si8 C99 103.3(3) . . ?
C96 Si8 C102 113.2(6) . . ?
C96 Si8 C1E 104.0(4) . . ?
C99 Si8 C102 97.1(7) . . ?
C1E Si8 C99 120.9(5) . . ?
C66B Si3B C16 114.1(10) . . ?
C66B Si3B C60B 113.4(11) . . ?
C63B Si3B C16 101.0(6) . . ?
C63B Si3B C66B 105.6(10) . . ?
C63B Si3B C60B 111.4(10) . . ?
C60B Si3B C16 110.6(7) . . ?
C28 Si7 C93A 122.9(7) . . ?
C28 Si7 C93B 104.0(4) . . ?
C90 Si7 C28 109.8(3) . . ?
C90 Si7 C93A 95.4(6) . . ?
C90 Si7 C93B 116.3(4) . . ?
C87 Si7 C28 108.8(3) . . ?
C87 Si7 C90 108.0(4) . . ?
C87 Si7 C93A 110.6(7) . . ?
C87 Si7 C93B 109.7(4) . . ?
Pr1 C13 K1 97.41(15) . . ?
Si4 C13 Pr1 139.2(3) . . ?
Si4 C13 K1 122.9(2) . . ?
C12 C13 Pr1 72.5(3) . . ?
C12 C13 K1 70.6(3) . . ?
C12 C13 Si4 112.5(4) . . ?
C14 C13 Pr1 72.9(3) . . ?
C14 C13 K1 78.9(3) . . ?
C14 C13 Si4 117.6(4) . . ?
C14 C13 C12 129.7(5) . . ?
Pr1 C3 K2 100.48(16) . 2_646 ?
Si2B C3 Pr1 137.0(4) . . ?
Si2B C3 K2 122.3(3) . 2_646 ?
C2 C3 Pr1 73.2(3) . . ?
C2 C3 K2 75.4(3) . 2_646 ?
C2 C3 Si2B 118.7(5) . . ?
C2 C3 C4 130.3(5) . . ?
C2 C3 Si2A 111.2(7) . . ?
C4 C3 Pr1 73.9(3) . . ?
C4 C3 K2 75.1(3) . 2_646 ?
C4 C3 Si2B 110.8(5) . . ?
C4 C3 Si2A 118.1(8) . . ?
Si2A C3 Pr1 138.7(7) . . ?
Pr1 C12 K1 103.14(17) . . ?
Pr1 C12 H12 131.0 . . ?
K1 C12 H12 125.1 . . ?
C13 C12 Pr1 77.8(3) . . ?
C13 C12 K1 84.5(3) . . ?
C13 C12 H12 112.2 . . ?
C11 C12 Pr1 73.5(3) . . ?
C11 C12 K1 70.3(3) . . ?
C11 C12 C13 135.7(5) . . ?
C11 C12 H12 112.2 . . ?
Pr2 C19 K1 100.09(15) . . ?
Si5 C19 Pr2 141.3(3) . . ?
Si5 C19 K1 118.6(2) . . ?
C20 C19 Pr2 73.2(3) . . ?
C20 C19 K1 78.9(3) . . ?
C20 C19 Si5 114.7(4) . . ?
C18 C19 Pr2 72.6(3) . . ?
C18 C19 K1 72.3(3) . . ?
C18 C19 Si5 115.1(4) . . ?
C18 C19 C20 129.8(5) . . ?
Pr2 C22 K1 98.03(14) . . ?
Si6 C22 Pr2 138.4(2) . . ?
Si6 C22 K1 123.5(2) . . ?
C21 C22 Pr2 73.5(3) . . ?
C21 C22 K1 76.7(3) . . ?
C21 C22 Si6 115.6(4) . . ?
C23 C22 Pr2 73.3(3) . . ?
C23 C22 K1 71.4(3) . . ?
C23 C22 Si6 114.7(4) . . ?
C23 C22 C21 129.3(5) . . ?
Pr1 C5 K2 102.00(18) . 2_646 ?
Pr1 C5 H5 131.2 . . ?
K2 C5 H5 126.7 2_646 . ?
C6 C5 Pr1 78.1(3) . . ?
C6 C5 K2 77.7(3) . 2_646 ?
C6 C5 H5 111.3 . . ?
C6 C5 C4 137.3(6) . . ?
C4 C5 Pr1 74.2(3) . . ?
C4 C5 K2 77.2(3) . 2_646 ?
C4 C5 H5 111.3 . . ?
Pr2 C20 K1 100.31(16) . . ?
Pr2 C20 H20 131.7 . . ?
K1 C20 H20 127.9 . . ?
C19 C20 Pr2 77.5(3) . . ?
C19 C20 K1 75.7(3) . . ?
C19 C20 H20 110.9 . . ?
C19 C20 C21 138.2(5) . . ?
C21 C20 Pr2 75.0(3) . . ?
C21 C20 K1 79.0(3) . . ?
C21 C20 H20 110.9 . . ?
Pr2 C21 K1 99.45(16) . . ?
Pr2 C21 H21 131.7 . . ?
K1 C21 H21 128.8 . . ?
C22 C21 Pr2 77.1(3) . . ?
C22 C21 K1 78.3(3) . . ?
C22 C21 C20 138.1(5) . . ?
C22 C21 H21 111.0 . . ?
C20 C21 Pr2 75.4(3) . . ?
C20 C21 K1 75.8(3) . . ?
C20 C21 H21 111.0 . . ?
Pr2 C18 K1 104.75(16) . . ?
Pr2 C18 H18 130.6 . . ?
K1 C18 H18 124.3 . . ?
C19 C18 Pr2 78.2(3) . . ?
C19 C18 K1 81.8(3) . . ?
C19 C18 H18 111.8 . . ?
C19 C18 C17 136.5(5) . . ?
C17 C18 Pr2 73.8(3) . . ?
C17 C18 K1 74.1(3) . . ?
C17 C18 H18 111.8 . . ?
Pr1 C15 K1 99.71(19) . . ?
Pr1 C15 H15 131.5 . . ?
K1 C15 H15 128.8 . . ?
C14 C15 Pr1 75.8(3) . . ?
C14 C15 K1 79.7(4) . . ?
C14 C15 H15 110.5 . . ?
C16 C15 Pr1 77.4(3) . . ?
C16 C15 K1 75.0(4) . . ?
C16 C15 H15 110.5 . . ?
C16 C15 C14 139.1(6) . . ?
Pr1 C2 K2 102.73(18) . 2_646 ?
Pr1 C2 H2 130.8 . . ?
K2 C2 H2 126.4 2_646 . ?
C3 C2 Pr1 77.3(3) . . ?
C3 C2 K2 78.9(3) . 2_646 ?
C3 C2 H2 111.7 . . ?
C1 C2 Pr1 74.7(3) . . ?
C1 C2 K2 75.8(3) . 2_646 ?
C1 C2 C3 136.6(6) . . ?
C1 C2 H2 111.7 . . ?
Pr2 C23 K1 102.83(15) . . ?
Pr2 C23 H23 132.0 . . ?
K1 C23 H23 124.7 . . ?
C22 C23 Pr2 77.4(3) . . ?
C22 C23 K1 83.3(3) . . ?
C22 C23 H23 111.5 . . ?
C24 C23 Pr2 74.3(3) . . ?
C24 C23 K1 72.5(3) . . ?
C24 C23 C22 137.1(5) . . ?
C24 C23 H23 111.5 . . ?
Pr1 C6 K2 99.93(16) . 2_646 ?
Si1 C6 Pr1 134.6(2) . . ?
Si1 C6 K2 125.4(2) . 2_646 ?
C5 C6 Pr1 72.7(3) . . ?
C5 C6 K2 76.0(3) . 2_646 ?
C5 C6 Si1 113.4(4) . . ?
C7 C6 Pr1 73.2(3) . . ?
C7 C6 K2 75.1(3) . 2_646 ?
C7 C6 Si1 116.7(4) . . ?
C7 C6 C5 130.0(5) . . ?
Si4 C54 H54 106.2 . . ?
C55 C54 Si4 112.4(4) . . ?
C55 C54 H54 106.2 . . ?
C56 C54 Si4 115.3(4) . . ?
C56 C54 H54 106.2 . . ?
C56 C54 C55 109.9(5) . . ?
Pr1 C14 K1 98.15(17) . . ?
Pr1 C14 H14 131.8 . . ?
K1 C14 H14 130.0 . . ?
C13 C14 Pr1 77.9(3) . . ?
C13 C14 K1 77.1(3) . . ?
C13 C14 C15 137.6(6) . . ?
C13 C14 H14 111.2 . . ?
C15 C14 Pr1 74.1(3) . . ?
C15 C14 K1 76.0(4) . . ?
C15 C14 H14 111.2 . . ?
Pr1 C4 K2 102.29(18) . 2_646 ?
Pr1 C4 H4 131.4 . . ?
K2 C4 H4 126.3 2_646 . ?
C3 C4 Pr1 76.2(3) . . ?
C3 C4 K2 78.7(3) . 2_646 ?
C3 C4 H4 111.3 . . ?
C5 C4 Pr1 76.0(3) . . ?
C5 C4 K2 76.4(3) . 2_646 ?
C5 C4 C3 137.3(6) . . ?
C5 C4 H4 111.3 . . ?
Si6 C84 H84 104.7 . . ?
C86 C84 Si6 118.7(4) . . ?
C86 C84 H84 104.7 . . ?
C85 C84 Si6 112.0(4) . . ?
C85 C84 H84 104.7 . . ?
C85 C84 C86 110.5(5) . . ?
Pr1 C11 K1 108.77(19) . . ?
Pr1 C11 H11 131.3 . . ?
K1 C11 H11 119.7 . . ?
C12 C11 Pr1 76.7(3) . . ?
C12 C11 K1 83.9(3) . . ?
C12 C11 H11 111.6 . . ?
C10 C11 Pr1 75.2(3) . . ?
C10 C11 K1 75.1(3) . . ?
C10 C11 C12 136.8(6) . . ?
C10 C11 H11 111.6 . . ?
Si5 C72 H72 104.3 . . ?
C73 C72 Si5 115.6(4) . . ?
C73 C72 H72 104.3 . . ?
C74 C72 Si5 115.5(4) . . ?
C74 C72 H72 104.3 . . ?
C74 C72 C73 111.2(5) . . ?
Pr2 C25 K2 123.8(2) . . ?
Pr2 C25 H25 129.0 . . ?
K2 C25 H25 106.1 . . ?
C32 C25 Pr2 77.4(3) . . ?
C32 C25 K2 93.2(4) . . ?
C32 C25 H25 112.2 . . ?
C32 C25 C26 135.6(6) . . ?
C26 C25 Pr2 75.1(4) . . ?
C26 C25 K2 74.6(4) . . ?
C26 C25 H25 112.2 . . ?
Pr2 C17 K1 107.30(18) . . ?
Pr2 C17 H17 130.0 . . ?
K1 C17 H17 122.7 . . ?
C18 C17 Pr2 76.4(3) . . ?
C18 C17 K1 79.1(3) . . ?
C18 C17 H17 112.2 . . ?
C18 C17 C24 135.6(5) . . ?
C24 C17 Pr2 75.5(3) . . ?
C24 C17 K1 77.3(3) . . ?
C24 C17 H17 112.2 . . ?
Pr2 C24 K1 106.36(18) . . ?
Pr2 C24 H24 131.7 . . ?
K1 C24 H24 121.8 . . ?
C23 C24 Pr2 76.2(3) . . ?
C23 C24 K1 81.3(3) . . ?
C23 C24 C17 135.4(5) . . ?
C23 C24 H24 112.3 . . ?
C17 C24 Pr2 74.5(3) . . ?
C17 C24 K1 75.6(3) . . ?
C17 C24 H24 112.3 . . ?
Pr1 C7 K2 102.46(18) . 2_646 ?
Pr1 C7 H7 131.7 . . ?
K2 C7 H7 125.7 2_646 . ?
C6 C7 Pr1 78.0(3) . . ?
C6 C7 K2 78.8(3) . 2_646 ?
C6 C7 H7 111.6 . . ?
C8 C7 Pr1 73.6(3) . . ?
C8 C7 K2 76.3(3) . 2_646 ?
C8 C7 C6 136.7(6) . . ?
C8 C7 H7 111.6 . . ?
Pr1 C9 K1 106.2(2) . . ?
Pr1 C9 H9 131.7 . . ?
K1 C9 H9 121.5 . . ?
C16 C9 Pr1 77.3(4) . . ?
C16 C9 K1 84.9(3) . . ?
C16 C9 H9 111.7 . . ?
C10 C9 Pr1 74.2(3) . . ?
C10 C9 K1 72.7(3) . . ?
C10 C9 H9 111.7 . . ?
C10 C9 C16 136.6(6) . . ?
Si8 C31 Pr2 142.7(3) . . ?
C32 C31 Pr2 73.3(3) . . ?
C32 C31 Si8 116.8(5) . . ?
C32 C31 C30 129.3(6) . . ?
C30 C31 Pr2 71.3(3) . . ?
C30 C31 Si8 113.5(5) . . ?
Pr1 C16 K1 100.04(18) . . ?
Si3B C16 Pr1 131.1(4) . . ?
Si3B C16 K1 128.3(3) . . ?
C15 C16 Pr1 72.8(3) . . ?
C15 C16 K1 80.2(3) . . ?
C15 C16 Si3B 105.2(5) . . ?
C15 C16 Si3A 120.2(5) . . ?
C9 C16 Pr1 73.0(3) . . ?
C9 C16 K1 69.6(3) . . ?
C9 C16 Si3B 126.0(5) . . ?
C9 C16 C15 128.8(6) . . ?
C9 C16 Si3A 110.9(5) . . ?
Si3A C16 Pr1 135.6(3) . . ?
Si3A C16 K1 123.3(3) . . ?
Pr1 C10 K1 109.8(2) . . ?
Pr1 C10 H10 131.3 . . ?
K1 C10 H10 118.9 . . ?
C11 C10 Pr1 75.0(3) . . ?
C11 C10 K1 78.1(3) . . ?
C11 C10 H10 112.1 . . ?
C9 C10 Pr1 76.2(4) . . ?
C9 C10 K1 80.9(3) . . ?
C9 C10 C11 135.8(6) . . ?
C9 C10 H10 112.1 . . ?
Si4 C51 H51 106.2 . . ?
C53 C51 Si4 114.7(4) . . ?
C53 C51 H51 106.2 . . ?
C53 C51 C52 108.2(5) . . ?
C52 C51 Si4 114.8(4) . . ?
C52 C51 H51 106.2 . . ?
Pr2 C29 H29 129.8 . . ?
C28 C29 Pr2 78.7(3) . . ?
C28 C29 H29 110.5 . . ?
C30 C29 Pr2 75.3(3) . . ?
C30 C29 H29 110.5 . . ?
C30 C29 C28 138.9(6) . . ?
Pr2 C32 K2 110.3(2) . . ?
Pr2 C32 H32 134.2 . . ?
K2 C32 H32 111.8 . . ?
C25 C32 Pr2 73.4(3) . . ?
C25 C32 K2 63.0(4) . . ?
C25 C32 C31 137.6(6) . . ?
C25 C32 H32 111.2 . . ?
C31 C32 Pr2 77.4(3) . . ?
C31 C32 K2 100.7(4) . . ?
C31 C32 H32 111.2 . . ?
Si6 C81 H81 106.0 . . ?
C82 C81 Si6 115.2(4) . . ?
C82 C81 H81 106.0 . . ?
C82 C81 C83 109.5(5) . . ?
C83 C81 Si6 113.5(4) . . ?
C83 C81 H81 106.0 . . ?
Si4 C57 H57 105.1 . . ?
C58 C57 Si4 117.6(4) . . ?
C58 C57 H57 105.1 . . ?
C59 C57 Si4 112.4(4) . . ?
C59 C57 H57 105.1 . . ?
C59 C57 C58 110.2(5) . . ?
Pr1 C8 K2 103.9(2) . 2_646 ?
Pr1 C8 H8 131.3 . . ?
K2 C8 H8 124.8 2_646 . ?
C7 C8 Pr1 77.2(3) . . ?
C7 C8 K2 77.6(3) . 2_646 ?
C7 C8 H8 112.0 . . ?
C7 C8 C1 136.0(6) . . ?
C1 C8 Pr1 74.2(3) . . ?
C1 C8 K2 77.7(3) . 2_646 ?
C1 C8 H8 112.0 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Pr2 C27 K2 112.9(2) . . ?
Pr2 C27 H27 135.1 . . ?
K2 C27 H27 108.6 . . ?
C28 C27 Pr2 76.2(4) . . ?
C28 C27 K2 100.8(4) . . ?
C28 C27 H27 112.1 . . ?
C26 C27 Pr2 72.9(4) . . ?
C26 C27 K2 64.7(3) . . ?
C26 C27 H27 112.1 . . ?
C26 C27 C28 135.8(7) . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si7 C28 Pr2 139.2(3) . . ?
C29 C28 Pr2 71.8(3) . . ?
C29 C28 Si7 115.6(5) . . ?
C29 C28 C27 129.6(6) . . ?
C27 C28 Pr2 74.0(3) . . ?
C27 C28 Si7 114.6(5) . . ?
Si1 C45 H45 106.2 . . ?
C46 C45 Si1 116.0(5) . . ?
C46 C45 H45 106.2 . . ?
C47 C45 Si1 113.0(5) . . ?
C47 C45 H45 106.2 . . ?
C47 C45 C46 108.5(5) . . ?
Pr2 C30 H30 128.7 . . ?
C31 C30 Pr2 78.9(3) . . ?
C31 C30 H30 111.3 . . ?
C29 C30 Pr2 74.9(3) . . ?
C29 C30 C31 137.4(6) . . ?
C29 C30 H30 111.3 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Pr1 C1 K2 103.9(2) . 2_646 ?
Pr1 C1 H1 130.2 . . ?
K2 C1 H1 125.9 2_646 . ?
C2 C1 Pr1 75.8(3) . . ?
C2 C1 K2 78.5(3) . 2_646 ?
C2 C1 C8 135.7(6) . . ?
C2 C1 H1 112.1 . . ?
C8 C1 Pr1 76.0(3) . . ?
C8 C1 K2 76.0(3) . 2_646 ?
C8 C1 H1 112.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si6 C78 H78 106.5 . . ?
C79 C78 Si6 114.6(5) . . ?
C79 C78 H78 106.5 . . ?
C80 C78 Si6 115.0(5) . . ?
C80 C78 H78 106.5 . . ?
C80 C78 C79 107.2(5) . . ?
Si1 C48 H48 105.7 . . ?
C50 C48 Si1 110.0(5) . . ?
C50 C48 H48 105.7 . . ?
C49 C48 Si1 118.0(5) . . ?
C49 C48 H48 105.7 . . ?
C49 C48 C50 110.8(5) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Pr2 C26 K2 125.6(2) . . ?
Pr2 C26 H26 129.1 . . ?
K2 C26 H26 104.8 . . ?
C25 C26 Pr2 75.0(4) . . ?
C25 C26 K2 78.6(4) . . ?
C25 C26 C27 135.4(7) . . ?
C25 C26 H26 112.3 . . ?
C27 C26 Pr2 77.4(4) . . ?
C27 C26 K2 90.2(4) . . ?
C27 C26 H26 112.3 . . ?
Si3B C66B H66B 109.1 . . ?
C68 C66B Si3B 98.4(10) . . ?
C68 C66B H66B 109.1 . . ?
C68 C66B C67B 113.8(19) . . ?
C67B C66B Si3B 116.9(16) . . ?
C67B C66B H66B 109.1 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si1 C42 H42 105.0 . . ?
C43 C42 Si1 114.1(6) . . ?
C43 C42 H42 105.0 . . ?
C44 C42 Si1 117.3(5) . . ?
C44 C42 H42 105.0 . . ?
C44 C42 C43 109.3(6) . . ?
Si5 C75 H75 105.6 . . ?
C76 C75 Si5 115.5(5) . . ?
C76 C75 H75 105.6 . . ?
C76 C75 C77 109.9(6) . . ?
C77 C75 Si5 113.8(5) . . ?
C77 C75 H75 105.6 . . ?
Si7 C90 H90 105.8 . . ?
C91 C90 Si7 114.5(5) . . ?
C91 C90 H90 105.8 . . ?
C91 C90 C92 108.8(6) . . ?
C92 C90 Si7 115.4(6) . . ?
C92 C90 H90 105.8 . . ?
Si8 C96 H96 106.9 . . ?
C97 C96 Si8 112.9(5) . . ?
C97 C96 H96 106.9 . . ?
C97 C96 C98 109.9(7) . . ?
C98 C96 Si8 112.9(5) . . ?
C98 C96 H96 106.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Si5 C69 H69 107.2 . . ?
C71 C69 Si5 114.3(5) . . ?
C71 C69 H69 107.2 . . ?
C70 C69 Si5 113.9(5) . . ?
C70 C69 C71 106.8(7) . . ?
C70 C69 H69 107.2 . . ?
C66B C68 H68D 109.5 . . ?
C66B C68 H68E 109.5 . . ?
C66B C68 H68F 109.5 . . ?
H68D C68 H68E 109.5 . . ?
H68D C68 H68F 109.5 . . ?
H68E C68 H68F 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66A C68 H68A 109.5 . . ?
C66A C68 H68B 109.5 . . ?
C66A C68 H68C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si8 C99 H99 106.3 . . ?
C100 C99 Si8 115.5(6) . . ?
C100 C99 H99 106.3 . . ?
C100 C99 C101 109.0(8) . . ?
C101 C99 Si8 112.8(6) . . ?
C101 C99 H99 106.3 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si7 C87 H87 106.6 . . ?
C88 C87 Si7 112.2(6) . . ?
C88 C87 H87 106.6 . . ?
C88 C87 C89 109.1(7) . . ?
C89 C87 Si7 115.2(6) . . ?
C89 C87 H87 106.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H94A C94A H94B 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
C93A C94A H94A 109.5 . . ?
C93A C94A H94B 109.5 . . ?
C93A C94A H94C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3B C63B H63B 105.9 . . ?
C65B C63B Si3B 115.1(14) . . ?
C65B C63B H63B 105.9 . . ?
C64B C63B Si3B 114.6(12) . . ?
C64B C63B H63B 105.9 . . ?
C64B C63B C65B 108.6(16) . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C66B C67B H67A 109.5 . . ?
C66B C67B H67B 109.5 . . ?
C66B C67B H67C 109.5 . . ?
H67A C67B H67B 109.5 . . ?
H67A C67B H67C 109.5 . . ?
H67B C67B H67C 109.5 . . ?
C35A C33A H33A 107.2 . . ?
C35A C33A Si2A 109.0(18) . . ?
C34A C33A H33A 107.2 . . ?
C34A C33A C35A 109(2) . . ?
C34A C33A Si2A 117(2) . . ?
Si2A C33A H33A 107.2 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
C99 C101 H10G 109.5 . . ?
C99 C101 H10H 109.5 . . ?
C99 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C62A C60A H60A 106.7 . . ?
C62A C60A C61A 106.6(8) . . ?
C62A C60A Si3A 114.7(7) . . ?
C61A C60A H60A 106.7 . . ?
C61A C60A Si3A 114.7(7) . . ?
Si3A C60A H60A 106.7 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C63B C65B H65A 109.5 . . ?
C63B C65B H65B 109.5 . . ?
C63B C65B H65C 109.5 . . ?
H65A C65B H65B 109.5 . . ?
H65A C65B H65C 109.5 . . ?
H65B C65B H65C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si2B C39B H39B 106.6 . . ?
C41B C39B Si2B 114.0(8) . . ?
C41B C39B H39B 106.6 . . ?
C40B C39B Si2B 112.4(8) . . ?
C40B C39B H39B 106.6 . . ?
C40B C39B C41B 110.2(9) . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C63A C65A H65D 109.5 . . ?
C63A C65A H65E 109.5 . . ?
C63A C65A H65F 109.5 . . ?
Si7 C93A H93A 106.6 . . ?
C94A C93A Si7 111.3(15) . . ?
C94A C93A H93A 106.6 . . ?
C95A C93A Si7 110.8(14) . . ?
C95A C93A C94A 114.4(18) . . ?
C95A C93A H93A 106.6 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si8 C102 H102 106.7 . . ?
C103 C102 Si8 118.8(18) . . ?
C103 C102 H102 106.7 . . ?
C103 C102 C1F 107.5(19) . . ?
C1F C102 Si8 109.7(13) . . ?
C1F C102 H102 106.7 . . ?
Si3B C60B H60B 104.3 . . ?
C62B C60B Si3B 113.3(13) . . ?
C62B C60B H60B 104.3 . . ?
C62B C60B C61B 113.1(16) . . ?
C61B C60B Si3B 115.8(13) . . ?
C61B C60B H60B 104.3 . . ?
C63B C64B H64A 109.5 . . ?
C63B C64B H64B 109.5 . . ?
C63B C64B H64C 109.5 . . ?
H64A C64B H64B 109.5 . . ?
H64A C64B H64C 109.5 . . ?
H64B C64B H64C 109.5 . . ?
C39B C41B H41A 109.5 . . ?
C39B C41B H41B 109.5 . . ?
C39B C41B H41C 109.5 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
C39B C40B H40A 109.5 . . ?
C39B C40B H40B 109.5 . . ?
C39B C40B H40C 109.5 . . ?
H40A C40B H40B 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
H95A C95B H95B 109.5 . . ?
H95A C95B H95C 109.5 . . ?
H95B C95B H95C 109.5 . . ?
C93B C95B H95A 109.5 . . ?
C93B C95B H95B 109.5 . . ?
C93B C95B H95C 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C1E C104 H10J 109.5 . . ?
C1E C104 H10K 109.5 . . ?
C1E C104 H10L 109.5 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C114 C113 H113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 C118 119.8(13) . . ?
C115 C114 C118 120.1(13) . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 120.0 . . ?
C112 C117 C116 120.0 . . ?
C112 C117 H117 120.0 . . ?
C113 C112 H112 120.0 . . ?
C117 C112 C113 120.0 . . ?
C117 C112 H112 120.0 . . ?
C114 C118 H11A 109.5 . . ?
C114 C118 H11B 109.5 . . ?
C114 C118 H11C 109.5 . . ?
H11A C118 H11B 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C110 C109 H109 119.9 . . ?
C110 C109 C108 120(2) . . ?
C108 C109 H109 119.9 . . ?
C109 C110 H110 120.5 . . ?
C109 C110 C105 119.0(17) . . ?
C105 C110 H110 120.5 . . ?
C110 C105 C111 120.5(17) . . ?
C106 C105 C110 119.9(15) . . ?
C106 C105 C111 119.5(15) . . ?
C105 C111 H11D 109.5 . . ?
C105 C111 H11E 109.5 . . ?
C105 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C106 C107 H107 121.1 . . ?
C108 C107 H107 121.1 . . ?
C108 C107 C106 117.7(17) . . ?
C105 C106 C107 121.3(13) . . ?
C105 C106 H106 119.3 . . ?
C107 C106 H106 119.3 . . ?
C109 C108 H108 119.1 . . ?
C107 C108 C109 122(2) . . ?
C107 C108 H108 119.1 . . ?
C119 C120 H120 120.0 . . ?
C119 C120 C121 120.0 . . ?
C121 C120 H120 120.0 . . ?
C120 C119 H119 120.0 . . ?
C120 C119 C124 120.0 . . ?
C124 C119 H119 120.0 . . ?
C119 C124 H124 120.0 . . ?
C123 C124 C119 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 C125 120.4(18) . . ?
C122 C123 C125 119.5(18) . . ?
C123 C122 H122 120.0 . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C120 C121 H121 120.0 . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H121 120.0 . . ?
C129 C130 H130 120.0 . . ?
C129 C130 C131 120.0 . . ?
C131 C130 H130 120.0 . . ?
C130 C129 C128 120.0 . . ?
C130 C129 C132 111(2) . . ?
C128 C129 C132 129(2) . . ?
C129 C128 H128 120.0 . . ?
C127 C128 C129 120.0 . . ?
C127 C128 H128 120.0 . . ?
C128 C127 H127 120.0 . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H127 120.0 . . ?
C127 C126 H126 120.0 . . ?
C127 C126 C131 120.0 . . ?
C131 C126 H126 120.0 . . ?
C130 C131 H131 120.0 . . ?
C126 C131 C130 120.0 . . ?
C126 C131 H131 120.0 . . ?
C129 C132 H13A 109.5 . . ?
C129 C132 H13B 109.5 . . ?
C129 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C123 C125 H12A 109.5 . . ?
C123 C125 H12B 109.5 . . ?
C123 C125 H12C 109.5 . . ?
H12A C125 H12B 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
Si2B C36B H36B 108.6 . . ?
C37B C36B Si2B 112.9(9) . . ?
C37B C36B H36B 108.6 . . ?
C38 C36B Si2B 112.8(8) . . ?
C38 C36B H36B 108.6 . . ?
C38 C36B C37B 105.2(9) . . ?
C36B C37B H37A 109.5 . . ?
C36B C37B H37B 109.5 . . ?
C36B C37B H37C 109.5 . . ?
H37A C37B H37B 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C36B C38 H38A 109.5 . . ?
C36B C38 H38B 109.5 . . ?
C36B C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C36A C38 H38D 109.5 . . ?
C36A C38 H38E 109.5 . . ?
C36A C38 H38F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
C40A C39A H39A 107.9 . . ?
C40A C39A C41A 106(2) . . ?
C40A C39A Si2A 116.5(19) . . ?
C41A C39A H39A 107.9 . . ?
C41A C39A Si2A 110.0(19) . . ?
Si2A C39A H39A 107.9 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C38 C36A H36A 99.2 . . ?
C38 C36A Si2A 123.8(17) . . ?
C37A C36A C38 120.1(18) . . ?
C37A C36A H36A 99.2 . . ?
C37A C36A Si2A 108.6(17) . . ?
Si2A C36A H36A 99.2 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
Si2B C33B H33B 101.5 . . ?
C35B C33B Si2B 114.3(7) . . ?
C35B C33B H33B 101.5 . . ?
C34B C33B Si2B 121.5(9) . . ?
C34B C33B C35B 112.5(11) . . ?
C34B C33B H33B 101.5 . . ?
C3 Si2A C33A 106.4(13) . . ?
C3 Si2A C39A 105.2(12) . . ?
C3 Si2A C36A 112.6(14) . . ?
C33A Si2A C36A 107.2(15) . . ?
C39A Si2A C33A 113.8(18) . . ?
C39A Si2A C36A 111.6(16) . . ?
C60A C62A H62A 109.5 . . ?
C60A C62A H62B 109.5 . . ?
C60A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C60B C62B H62D 109.5 . . ?
C60B C62B H62E 109.5 . . ?
C60B C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C60A C61A H61A 109.5 . . ?
C60A C61A H61B 109.5 . . ?
C60A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C65A C63A H63A 103.9 . . ?
C65A C63A C64A 109.5(9) . . ?
C65A C63A Si3A 118.0(7) . . ?
C64A C63A H63A 103.9 . . ?
C64A C63A Si3A 115.7(7) . . ?
Si3A C63A H63A 103.9 . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C16 Si3A C60A 106.7(4) . . ?
C16 Si3A C63A 116.3(4) . . ?
C16 Si3A C66A 110.6(5) . . ?
C60A Si3A C63A 106.8(5) . . ?
C60A Si3A C66A 111.8(5) . . ?
C63A Si3A C66A 104.7(5) . . ?
C60B C61B H61D 109.5 . . ?
C60B C61B H61E 109.5 . . ?
C60B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C68 C66A Si3A 123.1(7) . . ?
C68 C66A H66A 103.9 . . ?
C68 C66A C67A 108.2(9) . . ?
Si3A C66A H66A 103.9 . . ?
C67A C66A Si3A 111.7(8) . . ?
C67A C66A H66A 103.9 . . ?
C66A C67A H67D 109.5 . . ?
C66A C67A H67E 109.5 . . ?
C66A C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C93A C95A H95D 109.5 . . ?
C93A C95A H95E 109.5 . . ?
C93A C95A H95F 109.5 . . ?
H95D C95A H95E 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C1E C1D H1DA 109.5 . . ?
C1E C1D H1DB 109.5 . . ?
C1E C1D H1DC 109.5 . . ?
Si8 C1E H1E 105.9 . . ?
C104 C1E Si8 114.5(9) . . ?
C104 C1E C1D 111.8(12) . . ?
C104 C1E H1E 105.9 . . ?
C1D C1E Si8 112.0(10) . . ?
C1D C1E H1E 105.9 . . ?
C102 C1F H1FA 109.5 . . ?
C102 C1F H1FB 109.5 . . ?
C102 C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
Si7 C93B H93B 106.2 . . ?
C95B C93B Si7 118.3(9) . . ?
C95B C93B H93B 106.2 . . ?
C95B C93B C94B 108.7(9) . . ?
C94B C93B Si7 110.6(8) . . ?
C94B C93B H93B 106.2 . . ?
C93B C94B H94D 109.5 . . ?
C93B C94B H94E 109.5 . . ?
C93B C94B H94F 109.5 . . ?
H94D C94B H94E 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 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
Pr2 C20 2.780(5) . ?
Pr2 C21 2.775(5) . ?
Pr2 C18 2.763(5) . ?
Pr2 C23 2.768(5) . ?
Pr2 C25 2.722(6) . ?
Pr2 C17 2.731(6) . ?
Pr2 C24 2.743(6) . ?
Pr2 C29 2.721(5) . ?
Pr2 C32 2.772(6) . ?
Pr2 C27 2.781(6) . ?
Pr2 C30 2.726(5) . ?
Pr2 C26 2.725(6) . ?
Pr1 C3 2.795(5) . ?
Pr1 C12 2.765(5) . ?
Pr1 C5 2.789(5) . ?
Pr1 C15 2.748(5) . ?
Pr1 C2 2.743(5) . ?
Pr1 C14 2.770(5) . ?
Pr1 C4 2.766(5) . ?
Pr1 C11 2.724(6) . ?
Pr1 C9 2.752(6) . ?
Pr1 C10 2.726(6) . ?
Pr1 C8 2.753(6) . ?
Pr1 C1 2.729(6) . ?
K1 C12 3.213(6) . ?
K1 C19 3.194(6) . ?
K1 C22 3.296(5) . ?
K1 C20 3.235(6) . ?
K1 C21 3.275(6) . ?
K1 C18 3.074(6) . ?
K1 C23 3.144(5) . ?
K1 C11 3.042(5) . ?
K1 C17 3.011(6) . ?
K1 C24 3.033(6) . ?
K1 C9 3.107(6) . ?
K1 C10 3.003(6) . ?
K2 C3 3.184(6) 2_656 ?
K2 C5 3.127(5) 2_656 ?
K2 C2 3.141(6) 2_656 ?
K2 C6 3.149(5) 2_656 ?
K2 C4 3.137(6) 2_656 ?
K2 C25 3.060(6) . ?
K2 C7 3.101(6) 2_656 ?
K2 C32 3.429(7) . ?
K2 C8 3.085(6) 2_656 ?
K2 C27 3.331(7) . ?
K2 C1 3.107(6) 2_656 ?
K2 C26 3.010(6) . ?
Si4 C13 1.902(5) . ?
Si4 C54 1.893(6) . ?
Si4 C51 1.905(6) . ?
Si4 C57 1.897(6) . ?
Si6 C22 1.891(5) . ?
Si6 C84 1.902(6) . ?
Si6 C81 1.887(6) . ?
Si6 C78 1.897(6) . ?
Si5 C19 1.886(5) . ?
Si5 C72 1.888(5) . ?
Si5 C75 1.975(7) . ?
Si5 C69 1.852(8) . ?
Si1 C6 1.908(6) . ?
Si1 C45 1.912(7) . ?
Si1 C48 1.894(6) . ?
Si1 C42 1.896(8) . ?
Si2B C3 1.912(13) . ?
Si2B C39B 1.905(10) . ?
Si2B C36B 1.994(11) . ?
Si2B C33B 1.897(10) . ?
Si8 C31 1.893(7) . ?
Si8 C96 1.889(8) . ?
Si8 C99 1.914(9) . ?
Si8 C102 1.949(15) . ?
Si8 C1E 1.905(10) . ?
Si3B C16 2.060(10) . ?
Si3B C66B 1.893(14) . ?
Si3B C63B 1.892(13) . ?
Si3B C60B 1.897(14) . ?
Si7 C28 1.904(6) . ?
Si7 C90 1.897(8) . ?
Si7 C87 1.892(7) . ?
Si7 C93A 1.916(15) . ?
Si7 C93B 1.945(11) . ?
C13 C12 1.436(7) . ?
C13 C14 1.412(7) . ?
C3 C2 1.407(8) . ?
C3 C4 1.433(8) . ?
C3 Si2A 1.87(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.410(8) . ?
C19 C20 1.418(7) . ?
C19 C18 1.413(7) . ?
C22 C21 1.421(7) . ?
C22 C23 1.418(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.426(7) . ?
C5 C4 1.432(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.422(7) . ?
C21 H21 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.414(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.431(8) . ?
C15 C16 1.430(9) . ?
C2 H2 0.9500 . ?
C2 C1 1.392(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.403(7) . ?
C6 C7 1.411(9) . ?
C54 H54 1.0000 . ?
C54 C55 1.545(8) . ?
C54 C56 1.538(8) . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C84 H84 1.0000 . ?
C84 C86 1.533(9) . ?
C84 C85 1.531(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.401(8) . ?
C72 H72 1.0000 . ?
C72 C73 1.538(8) . ?
C72 C74 1.526(8) . ?
C25 H25 0.9500 . ?
C25 C32 1.388(9) . ?
C25 C26 1.405(10) . ?
C17 H17 0.9500 . ?
C17 C24 1.415(7) . ?
C24 H24 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.397(9) . ?
C9 H9 0.9500 . ?
C9 C16 1.423(9) . ?
C9 C10 1.399(8) . ?
C31 C32 1.417(8) . ?
C31 C30 1.430(8) . ?
C16 Si3A 1.865(8) . ?
C10 H10 0.9500 . ?
C51 H51 1.0000 . ?
C51 C53 1.539(8) . ?
C51 C52 1.544(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.409(9) . ?
C29 C30 1.403(8) . ?
C32 H32 0.9500 . ?
C81 H81 1.0000 . ?
C81 C82 1.533(9) . ?
C81 C83 1.534(8) . ?
C57 H57 1.0000 . ?
C57 C58 1.542(8) . ?
C57 C59 1.527(8) . ?
C8 H8 0.9500 . ?
C8 C1 1.409(9) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.439(9) . ?
C27 C26 1.414(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.542(8) . ?
C45 C47 1.527(9) . ?
C30 H30 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C1 H1 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C69 1.556(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C78 H78 1.0000 . ?
C78 C79 1.555(8) . ?
C78 C80 1.540(9) . ?
C48 H48 1.0000 . ?
C48 C50 1.548(10) . ?
C48 C49 1.531(9) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C26 H26 0.9500 . ?
C66B H66B 1.0000 . ?
C66B C68 1.508(18) . ?
C66B C67B 1.523(18) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.538(9) . ?
C42 C44 1.530(10) . ?
C75 H75 1.0000 . ?
C75 C76 1.430(9) . ?
C75 C77 1.557(9) . ?
C90 H90 1.0000 . ?
C90 C91 1.541(10) . ?
C90 C92 1.548(9) . ?
C96 H96 1.0000 . ?
C96 C97 1.523(10) . ?
C96 C98 1.549(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C69 H69 1.0000 . ?
C69 C70 1.525(10) . ?
C68 H68D 0.9800 . ?
C68 H68E 0.9800 . ?
C68 H68F 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C66A 1.550(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C99 H99 1.0000 . ?
C99 C100 1.507(11) . ?
C99 C101 1.562(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C87 H87 1.0000 . ?
C87 C88 1.521(12) . ?
C87 C89 1.556(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C94A H94A 0.9800 . ?
C94A H94B 0.9800 . ?
C94A H94C 0.9800 . ?
C94A C93A 1.530(17) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C63B H63B 1.0000 . ?
C63B C65B 1.541(17) . ?
C63B C64B 1.536(16) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C67B H67A 0.9800 . ?
C67B H67B 0.9800 . ?
C67B H67C 0.9800 . ?
C33A H33A 1.0000 . ?
C33A C35A 1.527(18) . ?
C33A C34A 1.518(18) . ?
C33A Si2A 1.938(15) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 C102 1.536(18) . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C60A H60A 1.0000 . ?
C60A C62A 1.544(12) . ?
C60A C61A 1.548(11) . ?
C60A Si3A 1.904(9) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C65B H65A 0.9800 . ?
C65B H65B 0.9800 . ?
C65B H65C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C39B H39B 1.0000 . ?
C39B C41B 1.535(11) . ?
C39B C40B 1.532(13) . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C65A C63A 1.525(12) . ?
C93A H93A 1.0000 . ?
C93A C95A 1.523(17) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C102 H102 1.0000 . ?
C102 C1F 1.558(16) . ?
C60B H60B 1.0000 . ?
C60B C62B 1.514(17) . ?
C60B C61B 1.517(17) . ?
C64B H64A 0.9800 . ?
C64B H64B 0.9800 . ?
C64B H64C 0.9800 . ?
C41B H41A 0.9800 . ?
C41B H41B 0.9800 . ?
C41B H41C 0.9800 . ?
C40B H40A 0.9800 . ?
C40B H40B 0.9800 . ?
C40B H40C 0.9800 . ?
C95B H95A 0.9800 . ?
C95B H95B 0.9800 . ?
C95B H95C 0.9800 . ?
C95B C93B 1.522(12) . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C104 C1E 1.487(13) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C113 C112 1.3900 . ?
C114 C115 1.3900 . ?
C114 C118 1.52(2) . ?
C115 H115 0.9500 . ?
C115 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C112 1.3900 . ?
C112 H112 0.9500 . ?
C118 H11A 0.9800 . ?
C118 H11B 0.9800 . ?
C118 H11C 0.9800 . ?
C109 H109 0.9500 . ?
C109 C110 1.36(3) . ?
C109 C108 1.41(4) . ?
C110 H110 0.9500 . ?
C110 C105 1.395(18) . ?
C105 C111 1.49(2) . ?
C105 C106 1.38(2) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C107 H107 0.9500 . ?
C107 C106 1.400(19) . ?
C107 C108 1.35(2) . ?
C106 H106 0.9500 . ?
C108 H108 0.9500 . ?
C120 H120 0.9500 . ?
C120 C119 1.3900 . ?
C120 C121 1.3900 . ?
C119 H119 0.9500 . ?
C119 C124 1.3900 . ?
C124 H124 0.9500 . ?
C124 C123 1.3900 . ?
C123 C122 1.3900 . ?
C123 C125 1.41(3) . ?
C122 H122 0.9500 . ?
C122 C121 1.3900 . ?
C121 H121 0.9500 . ?
C130 H130 0.9500 . ?
C130 C129 1.3900 . ?
C130 C131 1.3900 . ?
C129 C128 1.3900 . ?
C129 C132 1.43(3) . ?
C128 H128 0.9500 . ?
C128 C127 1.3900 . ?
C127 H127 0.9500 . ?
C127 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C131 1.3900 . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C125 H12A 0.9800 . ?
C125 H12B 0.9800 . ?
C125 H12C 0.9800 . ?
C36B H36B 1.0000 . ?
C36B C37B 1.528(13) . ?
C36B C38 1.524(12) . ?
C37B H37A 0.9800 . ?
C37B H37B 0.9800 . ?
C37B H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C38 C36A 1.573(17) . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C35B C33B 1.514(11) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C34B C33B 1.475(13) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.525(18) . ?
C39A C41A 1.538(18) . ?
C39A Si2A 1.921(15) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C36A H36A 1.0000 . ?
C36A C37A 1.548(18) . ?
C36A Si2A 1.943(15) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C33B H33B 1.0000 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C63A H63A 1.0000 . ?
C63A C64A 1.531(12) . ?
C63A Si3A 1.911(10) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
Si3A C66A 1.913(10) . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C66A H66A 1.0000 . ?
C66A C67A 1.561(13) . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1D C1E 1.526(14) . ?
C1E H1E 1.0000 . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
C93B H93B 1.0000 . ?
C93B C94B 1.533(12) . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 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
Pr2 C19 C20 K1 -104.22(12) . . . . ?
Pr2 C19 C20 C21 -49.8(7) . . . . ?
Pr2 C19 C18 K1 107.03(12) . . . . ?
Pr2 C19 C18 C17 50.7(7) . . . . ?
Pr2 C22 C21 K1 102.68(11) . . . . ?
Pr2 C22 C21 C20 49.9(7) . . . . ?
Pr2 C22 C23 K1 -104.79(12) . . . . ?
Pr2 C22 C23 C24 -49.6(7) . . . . ?
Pr2 C20 C21 K1 -103.96(12) . . . . ?
Pr2 C20 C21 C22 -50.4(7) . . . . ?
Pr2 C18 C17 K1 111.00(13) . . . . ?
Pr2 C18 C17 C24 52.0(7) . . . . ?
Pr2 C23 C24 K1 -109.31(14) . . . . ?
Pr2 C23 C24 C17 -50.2(7) . . . . ?
Pr2 C25 C32 K2 -123.9(2) . . . . ?
Pr2 C25 C32 C31 -48.3(8) . . . . ?
Pr2 C25 C26 K2 132.02(17) . . . . ?
Pr2 C25 C26 C27 53.5(7) . . . . ?
Pr2 C17 C24 K1 111.89(14) . . . . ?
Pr2 C17 C24 C23 50.7(7) . . . . ?
Pr2 C31 C32 K2 108.6(2) . . . . ?
Pr2 C31 C32 C25 47.2(8) . . . . ?
Pr2 C31 C30 C29 -52.6(7) . . . . ?
Pr2 C29 C28 Si7 136.6(4) . . . . ?
Pr2 C29 C28 C27 -49.6(6) . . . . ?
Pr2 C29 C30 C31 53.9(7) . . . . ?
Pr2 C27 C28 Si7 -137.3(4) . . . . ?
Pr2 C27 C28 C29 48.8(6) . . . . ?
Pr2 C27 C26 K2 -126.6(2) . . . . ?
Pr2 C27 C26 C25 -52.7(7) . . . . ?
Pr1 C13 C12 K1 -104.74(13) . . . . ?
Pr1 C13 C12 C11 -50.5(6) . . . . ?
Pr1 C13 C14 K1 101.40(12) . . . . ?
Pr1 C13 C14 C15 49.6(7) . . . . ?
Pr1 C3 C2 K2 105.93(13) . . . 2_646 ?
Pr1 C3 C2 C1 50.9(7) . . . . ?
Pr1 C3 C4 K2 -105.82(13) . . . 2_646 ?
Pr1 C3 C4 C5 -50.6(6) . . . . ?
Pr1 C3 Si2A C33A 52.1(17) . . . . ?
Pr1 C3 Si2A C39A 173.2(9) . . . . ?
Pr1 C3 Si2A C36A -65.0(16) . . . . ?
Pr1 C12 C11 K1 -110.97(14) . . . . ?
Pr1 C12 C11 C10 -50.5(7) . . . . ?
Pr1 C5 C6 K2 -105.28(13) . . . 2_646 ?
Pr1 C5 C6 Si1 131.8(3) . . . . ?
Pr1 C5 C6 C7 -49.0(6) . . . . ?
Pr1 C5 C4 K2 106.63(14) . . . 2_646 ?
Pr1 C5 C4 C3 50.6(6) . . . . ?
Pr1 C15 C14 K1 -102.88(14) . . . . ?
Pr1 C15 C14 C13 -50.7(7) . . . . ?
Pr1 C15 C16 K1 103.81(14) . . . . ?
Pr1 C15 C16 Si3B -128.9(4) . . . . ?
Pr1 C15 C16 C9 50.1(6) . . . . ?
Pr1 C15 C16 Si3A -133.2(4) . . . . ?
Pr1 C2 C1 K2 107.76(15) . . . 2_646 ?
Pr1 C2 C1 C8 52.0(7) . . . . ?
Pr1 C6 C7 K2 -105.48(13) . . . 2_646 ?
Pr1 C6 C7 C8 -49.7(7) . . . . ?
Pr1 C11 C10 K1 -114.52(15) . . . . ?
Pr1 C11 C10 C9 -51.1(7) . . . . ?
Pr1 C7 C8 K2 -107.63(15) . . . 2_646 ?
Pr1 C7 C8 C1 -50.4(7) . . . . ?
Pr1 C9 C16 K1 -107.93(15) . . . . ?
Pr1 C9 C16 Si3B 128.8(5) . . . . ?
Pr1 C9 C16 C15 -50.0(6) . . . . ?
Pr1 C9 C16 Si3A 133.1(4) . . . . ?
Pr1 C9 C10 K1 113.14(15) . . . . ?
Pr1 C9 C10 C11 50.7(7) . . . . ?
Pr1 C16 Si3A C60A -158.3(5) . . . . ?
Pr1 C16 Si3A C63A 82.7(7) . . . . ?
Pr1 C16 Si3A C66A -36.5(7) . . . . ?
Pr1 C8 C1 K2 -108.54(15) . . . 2_646 ?
Pr1 C8 C1 C2 -52.0(7) . . . . ?
K1 C13 C12 Pr1 104.74(13) . . . . ?
K1 C13 C12 C11 54.3(6) . . . . ?
K1 C13 C14 Pr1 -101.40(12) . . . . ?
K1 C13 C14 C15 -51.8(7) . . . . ?
K1 C12 C11 Pr1 110.97(14) . . . . ?
K1 C12 C11 C10 60.4(6) . . . . ?
K1 C19 C20 Pr2 104.22(12) . . . . ?
K1 C19 C20 C21 54.4(7) . . . . ?
K1 C19 C18 Pr2 -107.03(12) . . . . ?
K1 C19 C18 C17 -56.3(7) . . . . ?
K1 C22 C21 Pr2 -102.68(11) . . . . ?
K1 C22 C21 C20 -52.7(7) . . . . ?
K1 C22 C23 Pr2 104.79(12) . . . . ?
K1 C22 C23 C24 55.2(7) . . . . ?
K1 C20 C21 Pr2 103.96(12) . . . . ?
K1 C20 C21 C22 53.5(7) . . . . ?
K1 C18 C17 Pr2 -111.00(13) . . . . ?
K1 C18 C17 C24 -59.0(7) . . . . ?
K1 C15 C14 Pr1 102.88(14) . . . . ?
K1 C15 C14 C13 52.2(7) . . . . ?
K1 C15 C16 Pr1 -103.81(14) . . . . ?
K1 C15 C16 Si3B 127.2(4) . . . . ?
K1 C15 C16 C9 -53.7(6) . . . . ?
K1 C15 C16 Si3A 123.0(4) . . . . ?
K1 C23 C24 Pr2 109.31(14) . . . . ?
K1 C23 C24 C17 59.1(7) . . . . ?
K1 C11 C10 Pr1 114.52(15) . . . . ?
K1 C11 C10 C9 63.5(7) . . . . ?
K1 C17 C24 Pr2 -111.89(14) . . . . ?
K1 C17 C24 C23 -61.2(7) . . . . ?
K1 C9 C16 Pr1 107.93(15) . . . . ?
K1 C9 C16 Si3B -123.2(5) . . . . ?
K1 C9 C16 C15 57.9(6) . . . . ?
K1 C9 C16 Si3A -119.0(3) . . . . ?
K1 C9 C10 Pr1 -113.14(15) . . . . ?
K1 C9 C10 C11 -62.4(7) . . . . ?
K1 C16 Si3A C60A 36.2(5) . . . . ?
K1 C16 Si3A C63A -82.8(5) . . . . ?
K1 C16 Si3A C66A 158.0(4) . . . . ?
K2 C3 C2 Pr1 -105.93(13) 2_646 . . . ?
K2 C3 C2 C1 -55.1(7) 2_646 . . . ?
K2 C3 C4 Pr1 105.82(13) 2_646 . . . ?
K2 C3 C4 C5 55.3(6) 2_646 . . . ?
K2 C3 Si2A C33A -121.5(11) 2_646 . . . ?
K2 C3 Si2A C39A -0.4(15) 2_646 . . . ?
K2 C3 Si2A C36A 121.3(12) 2_646 . . . ?
K2 C5 C6 Pr1 105.28(13) 2_646 . . . ?
K2 C5 C6 Si1 -122.9(3) 2_646 . . . ?
K2 C5 C6 C7 56.3(6) 2_646 . . . ?
K2 C5 C4 Pr1 -106.63(14) 2_646 . . . ?
K2 C5 C4 C3 -56.0(6) 2_646 . . . ?
K2 C2 C1 Pr1 -107.76(15) 2_646 . . . ?
K2 C2 C1 C8 -55.7(7) 2_646 . . . ?
K2 C6 C7 Pr1 105.48(13) 2_646 . . . ?
K2 C6 C7 C8 55.8(7) 2_646 . . . ?
K2 C25 C32 Pr2 123.9(2) . . . . ?
K2 C25 C32 C31 75.6(8) . . . . ?
K2 C25 C26 Pr2 -132.02(17) . . . . ?
K2 C25 C26 C27 -78.5(7) . . . . ?
K2 C7 C8 Pr1 107.63(15) 2_646 . . . ?
K2 C7 C8 C1 57.2(7) 2_646 . . . ?
K2 C8 C1 Pr1 108.54(15) 2_646 . . . ?
K2 C8 C1 C2 56.6(7) 2_646 . . . ?
K2 C27 C28 Pr2 -111.2(2) . . . . ?
K2 C27 C28 Si7 111.5(4) . . . . ?
K2 C27 C28 C29 -62.4(7) . . . . ?
K2 C27 C26 Pr2 126.6(2) . . . . ?
K2 C27 C26 C25 73.9(7) . . . . ?
Si4 C13 C12 Pr1 -136.8(3) . . . . ?
Si4 C13 C12 K1 118.5(3) . . . . ?
Si4 C13 C12 C11 172.8(5) . . . . ?
Si4 C13 C14 Pr1 137.1(3) . . . . ?
Si4 C13 C14 K1 -121.5(3) . . . . ?
Si4 C13 C14 C15 -173.3(6) . . . . ?
Si6 C22 C21 Pr2 136.3(3) . . . . ?
Si6 C22 C21 K1 -121.0(3) . . . . ?
Si6 C22 C21 C20 -173.7(6) . . . . ?
Si6 C22 C23 Pr2 -136.2(3) . . . . ?
Si6 C22 C23 K1 119.0(3) . . . . ?
Si6 C22 C23 C24 174.2(6) . . . . ?
Si5 C19 C20 Pr2 -139.3(3) . . . . ?
Si5 C19 C20 K1 116.5(3) . . . . ?
Si5 C19 C20 C21 170.9(6) . . . . ?
Si5 C19 C18 Pr2 139.1(3) . . . . ?
Si5 C19 C18 K1 -113.9(3) . . . . ?
Si5 C19 C18 C17 -170.2(6) . . . . ?
Si1 C6 C7 Pr1 -132.0(3) . . . . ?
Si1 C6 C7 K2 122.5(3) . . . 2_646 ?
Si1 C6 C7 C8 178.3(6) . . . . ?
Si2B C3 C2 Pr1 134.9(5) . . . . ?
Si2B C3 C2 K2 -119.2(5) . . . 2_646 ?
Si2B C3 C2 C1 -174.2(6) . . . . ?
Si2B C3 C4 Pr1 -134.8(4) . . . . ?
Si2B C3 C4 K2 119.4(4) . . . 2_646 ?
Si2B C3 C4 C5 174.6(6) . . . . ?
Si8 C31 C32 Pr2 141.1(4) . . . . ?
Si8 C31 C32 K2 -110.3(4) . . . . ?
Si8 C31 C32 C25 -171.7(7) . . . . ?
Si8 C31 C30 Pr2 -140.2(4) . . . . ?
Si8 C31 C30 C29 167.2(6) . . . . ?
C13 Si4 C54 C55 -176.8(4) . . . . ?
C13 Si4 C54 C56 -49.7(5) . . . . ?
C13 Si4 C57 C58 -79.2(5) . . . . ?
C13 Si4 C57 C59 50.5(5) . . . . ?
C13 C12 C11 Pr1 51.8(6) . . . . ?
C13 C12 C11 K1 -59.1(6) . . . . ?
C13 C12 C11 C10 1.3(12) . . . . ?
C3 Si2B C33B C35B -62.9(11) . . . . ?
C3 Si2B C33B C34B 77.4(13) . . . . ?
C3 C2 C1 Pr1 -51.7(7) . . . . ?
C3 C2 C1 K2 56.1(7) . . . 2_646 ?
C3 C2 C1 C8 0.3(12) . . . . ?
C12 C13 C14 Pr1 -48.4(6) . . . . ?
C12 C13 C14 K1 53.0(5) . . . . ?
C12 C13 C14 C15 1.1(11) . . . . ?
C12 C11 C10 Pr1 51.0(7) . . . . ?
C12 C11 C10 K1 -63.5(7) . . . . ?
C12 C11 C10 C9 -0.1(12) . . . . ?
C19 Si5 C72 C73 -63.2(5) . . . . ?
C19 Si5 C72 C74 69.2(5) . . . . ?
C19 Si5 C69 C71 168.9(6) . . . . ?
C19 Si5 C69 C70 45.9(7) . . . . ?
C19 C20 C21 Pr2 50.5(7) . . . . ?
C19 C20 C21 K1 -53.4(7) . . . . ?
C19 C20 C21 C22 0.1(12) . . . . ?
C19 C18 C17 Pr2 -52.1(7) . . . . ?
C19 C18 C17 K1 58.9(7) . . . . ?
C19 C18 C17 C24 -0.1(12) . . . . ?
C22 Si6 C81 C82 50.3(5) . . . . ?
C22 Si6 C81 C83 177.7(5) . . . . ?
C22 Si6 C78 C79 -150.8(5) . . . . ?
C22 Si6 C78 C80 84.3(5) . . . . ?
C22 C23 C24 Pr2 50.5(7) . . . . ?
C22 C23 C24 K1 -58.8(7) . . . . ?
C22 C23 C24 C17 0.3(12) . . . . ?
C5 C6 C7 Pr1 48.8(6) . . . . ?
C5 C6 C7 K2 -56.7(6) . . . 2_646 ?
C5 C6 C7 C8 -0.9(11) . . . . ?
C20 C19 C18 Pr2 -49.1(6) . . . . ?
C20 C19 C18 K1 58.0(6) . . . . ?
C20 C19 C18 C17 1.7(11) . . . . ?
C21 C22 C23 Pr2 51.0(5) . . . . ?
C21 C22 C23 K1 -53.8(6) . . . . ?
C21 C22 C23 C24 1.4(11) . . . . ?
C18 C19 C20 Pr2 48.8(6) . . . . ?
C18 C19 C20 K1 -55.4(6) . . . . ?
C18 C19 C20 C21 -1.0(11) . . . . ?
C18 C17 C24 Pr2 -52.3(7) . . . . ?
C18 C17 C24 K1 59.6(7) . . . . ?
C18 C17 C24 C23 -1.6(12) . . . . ?
C15 C16 Si3A C60A -62.3(6) . . . . ?
C15 C16 Si3A C63A 178.7(5) . . . . ?
C15 C16 Si3A C66A 59.6(7) . . . . ?
C2 C3 C4 Pr1 50.4(6) . . . . ?
C2 C3 C4 K2 -55.4(6) . . . 2_646 ?
C2 C3 C4 C5 -0.2(11) . . . . ?
C2 C3 Si2A C33A -36.3(14) . . . . ?
C2 C3 Si2A C39A 84.8(13) . . . . ?
C2 C3 Si2A C36A -153.5(11) . . . . ?
C23 C22 C21 Pr2 -50.9(5) . . . . ?
C23 C22 C21 K1 51.8(5) . . . . ?
C23 C22 C21 C20 -0.9(11) . . . . ?
C6 Si1 C48 C50 -70.4(5) . . . . ?
C6 Si1 C48 C49 161.2(5) . . . . ?
C6 Si1 C42 C43 52.5(6) . . . . ?
C6 Si1 C42 C44 -77.1(6) . . . . ?
C6 C5 C4 Pr1 -51.3(6) . . . . ?
C6 C5 C4 K2 55.3(6) . . . 2_646 ?
C6 C5 C4 C3 -0.7(11) . . . . ?
C6 C7 C8 Pr1 51.0(7) . . . . ?
C6 C7 C8 K2 -56.6(7) . . . 2_646 ?
C6 C7 C8 C1 0.6(12) . . . . ?
C54 Si4 C57 C58 39.6(5) . . . . ?
C54 Si4 C57 C59 169.2(4) . . . . ?
C14 C13 C12 Pr1 48.6(6) . . . . ?
C14 C13 C12 K1 -56.2(6) . . . . ?
C14 C13 C12 C11 -1.9(10) . . . . ?
C14 C15 C16 Pr1 -50.1(7) . . . . ?
C14 C15 C16 K1 53.7(7) . . . . ?
C14 C15 C16 Si3B -179.0(7) . . . . ?
C14 C15 C16 C9 0.0(12) . . . . ?
C14 C15 C16 Si3A 176.7(6) . . . . ?
C4 C3 C2 Pr1 -50.6(6) . . . . ?
C4 C3 C2 K2 55.3(6) . . . 2_646 ?
C4 C3 C2 C1 0.2(11) . . . . ?
C4 C3 Si2A C33A 149.8(11) . . . . ?
C4 C3 Si2A C39A -89.1(13) . . . . ?
C4 C3 Si2A C36A 32.6(16) . . . . ?
C4 C5 C6 Pr1 50.2(6) . . . . ?
C4 C5 C6 K2 -55.1(6) . . . 2_646 ?
C4 C5 C6 Si1 -178.0(5) . . . . ?
C4 C5 C6 C7 1.2(11) . . . . ?
C84 Si6 C22 Pr2 -59.5(5) . . . . ?
C84 Si6 C22 K1 116.1(3) . . . . ?
C84 Si6 C22 C21 -153.3(4) . . . . ?
C84 Si6 C22 C23 32.8(5) . . . . ?
C84 Si6 C81 C82 -75.2(5) . . . . ?
C84 Si6 C81 C83 52.2(5) . . . . ?
C84 Si6 C78 C79 -26.0(6) . . . . ?
C84 Si6 C78 C80 -150.9(4) . . . . ?
C72 Si5 C19 Pr2 76.4(4) . . . . ?
C72 Si5 C19 K1 -99.5(3) . . . . ?
C72 Si5 C19 C20 170.1(4) . . . . ?
C72 Si5 C19 C18 -16.8(5) . . . . ?
C72 Si5 C69 C71 37.1(7) . . . . ?
C72 Si5 C69 C70 -86.0(6) . . . . ?
C7 C8 C1 Pr1 51.3(7) . . . . ?
C7 C8 C1 K2 -57.2(7) . . . 2_646 ?
C7 C8 C1 C2 -0.6(12) . . . . ?
C9 C16 Si3A C60A 115.0(5) . . . . ?
C9 C16 Si3A C63A -4.1(7) . . . . ?
C9 C16 Si3A C66A -123.2(6) . . . . ?
C31 Si8 C96 C97 -52.7(6) . . . . ?
C31 Si8 C96 C98 72.7(6) . . . . ?
C16 Si3B C66B C68 -72.0(16) . . . . ?
C16 Si3B C66B C67B 165.8(16) . . . . ?
C16 Si3B C63B C65B -78.9(15) . . . . ?
C16 Si3B C63B C64B 154.2(14) . . . . ?
C16 Si3B C60B C62B -58.8(17) . . . . ?
C16 Si3B C60B C61B 168.2(14) . . . . ?
C16 C15 C14 Pr1 50.6(7) . . . . ?
C16 C15 C14 K1 -52.3(7) . . . . ?
C16 C15 C14 C13 -0.2(13) . . . . ?
C16 C9 C10 Pr1 -50.9(7) . . . . ?
C16 C9 C10 K1 62.3(7) . . . . ?
C16 C9 C10 C11 -0.2(12) . . . . ?
C10 C9 C16 Pr1 49.9(7) . . . . ?
C10 C9 C16 K1 -58.0(7) . . . . ?
C10 C9 C16 Si3B 178.7(6) . . . . ?
C10 C9 C16 C15 -0.1(12) . . . . ?
C10 C9 C16 Si3A -177.1(6) . . . . ?
C51 Si4 C54 C55 -55.0(5) . . . . ?
C51 Si4 C54 C56 72.1(5) . . . . ?
C51 Si4 C57 C58 159.1(5) . . . . ?
C51 Si4 C57 C59 -71.2(5) . . . . ?
C32 C25 C26 Pr2 -53.5(7) . . . . ?
C32 C25 C26 K2 78.5(7) . . . . ?
C32 C25 C26 C27 0.0(13) . . . . ?
C32 C31 C30 Pr2 48.1(7) . . . . ?
C32 C31 C30 C29 -4.5(12) . . . . ?
C81 Si6 C22 Pr2 178.0(4) . . . . ?
C81 Si6 C22 K1 -6.5(4) . . . . ?
C81 Si6 C22 C21 84.2(4) . . . . ?
C81 Si6 C22 C23 -89.7(4) . . . . ?
C81 Si6 C78 C79 91.8(5) . . . . ?
C81 Si6 C78 C80 -33.2(5) . . . . ?
C57 Si4 C54 C55 60.9(5) . . . . ?
C57 Si4 C54 C56 -172.0(4) . . . . ?
C28 Si7 C90 C91 78.6(6) . . . . ?
C28 Si7 C90 C92 -154.0(5) . . . . ?
C28 Si7 C87 C88 60.9(7) . . . . ?
C28 Si7 C87 C89 -173.4(7) . . . . ?
C28 C29 C30 Pr2 -52.5(7) . . . . ?
C28 C29 C30 C31 1.3(13) . . . . ?
C28 C27 C26 Pr2 47.5(7) . . . . ?
C28 C27 C26 K2 -79.1(7) . . . . ?
C28 C27 C26 C25 -5.2(13) . . . . ?
C45 Si1 C48 C50 48.3(5) . . . . ?
C45 Si1 C48 C49 -80.1(6) . . . . ?
C45 Si1 C42 C43 -68.8(6) . . . . ?
C45 Si1 C42 C44 161.6(5) . . . . ?
C30 C31 C32 Pr2 -47.4(7) . . . . ?
C30 C31 C32 K2 61.2(7) . . . . ?
C30 C31 C32 C25 -0.2(13) . . . . ?
C30 C29 C28 Pr2 51.5(7) . . . . ?
C30 C29 C28 Si7 -171.9(6) . . . . ?
C30 C29 C28 C27 2.0(12) . . . . ?
C78 Si6 C22 Pr2 60.6(4) . . . . ?
C78 Si6 C22 K1 -123.8(3) . . . . ?
C78 Si6 C22 C21 -33.2(5) . . . . ?
C78 Si6 C22 C23 152.9(4) . . . . ?
C78 Si6 C81 C82 168.8(4) . . . . ?
C78 Si6 C81 C83 -63.8(5) . . . . ?
C48 Si1 C42 C43 173.2(5) . . . . ?
C48 Si1 C42 C44 43.5(6) . . . . ?
C26 C25 C32 Pr2 52.8(7) . . . . ?
C26 C25 C32 K2 -71.2(7) . . . . ?
C26 C25 C32 C31 4.4(14) . . . . ?
C26 C27 C28 Pr2 -46.5(7) . . . . ?
C26 C27 C28 Si7 176.1(6) . . . . ?
C26 C27 C28 C29 2.2(12) . . . . ?
C66B Si3B C63B C65B 40.2(18) . . . . ?
C66B Si3B C63B C64B -86.7(18) . . . . ?
C66B Si3B C60B C62B 171.6(14) . . . . ?
C66B Si3B C60B C61B 39(2) . . . . ?
C42 Si1 C48 C50 167.1(4) . . . . ?
C42 Si1 C48 C49 38.7(6) . . . . ?
C75 Si5 C19 Pr2 -171.1(4) . . . . ?
C75 Si5 C19 K1 13.0(4) . . . . ?
C75 Si5 C19 C20 -77.4(5) . . . . ?
C75 Si5 C19 C18 95.7(5) . . . . ?
C75 Si5 C72 C73 -176.3(5) . . . . ?
C75 Si5 C72 C74 -44.0(5) . . . . ?
C75 Si5 C69 C71 -76.5(7) . . . . ?
C75 Si5 C69 C70 160.4(6) . . . . ?
C90 Si7 C87 C88 -179.9(6) . . . . ?
C90 Si7 C87 C89 -54.3(8) . . . . ?
C96 Si8 C31 Pr2 -166.8(4) . . . . ?
C96 Si8 C31 C32 95.7(5) . . . . ?
C96 Si8 C31 C30 -77.1(5) . . . . ?
C69 Si5 C19 Pr2 -55.2(5) . . . . ?
C69 Si5 C19 K1 128.9(3) . . . . ?
C69 Si5 C19 C20 38.5(5) . . . . ?
C69 Si5 C19 C18 -148.4(5) . . . . ?
C69 Si5 C72 C73 68.1(5) . . . . ?
C69 Si5 C72 C74 -159.6(4) . . . . ?
C99 Si8 C31 Pr2 -53.4(6) . . . . ?
C99 Si8 C31 C32 -151.0(5) . . . . ?
C99 Si8 C31 C30 36.2(6) . . . . ?
C99 Si8 C96 C97 -172.8(5) . . . . ?
C99 Si8 C96 C98 -47.4(7) . . . . ?
C87 Si7 C90 C91 -39.9(6) . . . . ?
C87 Si7 C90 C92 87.5(6) . . . . ?
C63B Si3B C66B C68 177.9(12) . . . . ?
C63B Si3B C66B C67B 56(2) . . . . ?
C63B Si3B C60B C62B 52.7(17) . . . . ?
C63B Si3B C60B C61B -80.3(18) . . . . ?
C39B Si2B C33B C35B -178.8(9) . . . . ?
C39B Si2B C33B C34B -38.4(14) . . . . ?
C93A Si7 C90 C91 -153.5(8) . . . . ?
C93A Si7 C90 C92 -26.1(8) . . . . ?
C93A Si7 C87 C88 -76.8(9) . . . . ?
C93A Si7 C87 C89 48.9(10) . . . . ?
C102 Si8 C31 Pr2 61.4(8) . . . . ?
C102 Si8 C31 C32 -36.2(9) . . . . ?
C102 Si8 C31 C30 151.0(7) . . . . ?
C102 Si8 C96 C97 83.4(9) . . . . ?
C102 Si8 C96 C98 -151.2(9) . . . . ?
C60B Si3B C66B C68 55.7(18) . . . . ?
C60B Si3B C66B C67B -66(2) . . . . ?
C60B Si3B C63B C65B 163.7(14) . . . . ?
C60B Si3B C63B C64B 36.8(17) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C113 C112 C117 0.0 . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C112 0.0 . . . . ?
C116 C117 C112 C113 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C112 C113 C114 C118 178.1(13) . . . . ?
C118 C114 C115 C116 -178.1(13) . . . . ?
C109 C110 C105 C111 177.9(17) . . . . ?
C109 C110 C105 C106 -1(2) . . . . ?
C110 C109 C108 C107 5(3) . . . . ?
C110 C105 C106 C107 3(2) . . . . ?
C111 C105 C106 C107 -176.0(14) . . . . ?
C106 C107 C108 C109 -3(3) . . . . ?
C108 C109 C110 C105 -3(3) . . . . ?
C108 C107 C106 C105 -1(2) . . . . ?
C120 C119 C124 C123 0.0 . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C119 C124 C123 C122 0.0 . . . . ?
C119 C124 C123 C125 176.1(19) . . . . ?
C124 C123 C122 C121 0.0 . . . . ?
C123 C122 C121 C120 0.0 . . . . ?
C121 C120 C119 C124 0.0 . . . . ?
C130 C129 C128 C127 0.0 . . . . ?
C129 C130 C131 C126 0.0 . . . . ?
C129 C128 C127 C126 0.0 . . . . ?
C128 C127 C126 C131 0.0 . . . . ?
C127 C126 C131 C130 0.0 . . . . ?
C131 C130 C129 C128 0.0 . . . . ?
C131 C130 C129 C132 -176.9(18) . . . . ?
C132 C129 C128 C127 176(2) . . . . ?
C125 C123 C122 C121 -176.1(19) . . . . ?
C36B Si2B C33B C35B 59.6(11) . . . . ?
C36B Si2B C33B C34B -160.1(12) . . . . ?
Si2A C3 C2 Pr1 136.4(8) . . . . ?
Si2A C3 C2 K2 -117.6(8) . . . 2_646 ?
Si2A C3 C2 C1 -172.7(9) . . . . ?
Si2A C3 C4 Pr1 -137.1(8) . . . . ?
Si2A C3 C4 K2 117.1(8) . . . 2_646 ?
Si2A C3 C4 C5 172.4(9) . . . . ?
C1E Si8 C31 Pr2 82.3(6) . . . . ?
C1E Si8 C31 C32 -15.2(7) . . . . ?
C1E Si8 C31 C30 172.0(6) . . . . ?
C1E Si8 C96 C97 60.1(7) . . . . ?
C1E Si8 C96 C98 -174.5(7) . . . . ?
C93B Si7 C90 C91 -163.6(5) . . . . ?
C93B Si7 C90 C92 -36.2(7) . . . . ?
C93B Si7 C87 C88 -52.2(8) . . . . ?
C93B Si7 C87 C89 73.4(9) . . . . ?
