#------------------------------------------------------------------------------
#$Date: 2025-11-29 23:09:41 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303941 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/07/7160728.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_7160728
loop_
_publ_author_name
'Fordyce, Chloe D.'
'Robinson, Callum J.'
'Rudebusch, Gabriel E.'
_publ_section_title
;
 Anthracene-isatoic anhydride hybrids for bioconjugation: chromophores
 with nucleophile dependent response.
;
_journal_issue                   39
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8937
_journal_page_last               8947
_journal_paper_doi               10.1039/d5ob01187f
_journal_volume                  23
_journal_year                    2025
_chemical_formula_sum            'C39 H51 N O3 Si2'
_chemical_formula_weight         637.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-24 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.830(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.629(3)
_cell_length_b                   14.3002(9)
_cell_length_c                   14.2548(9)
_cell_measurement_reflns_used    9643
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3107
_cell_measurement_theta_min      2.1689
_cell_volume                     7176.8(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-2019/2 (Sheldrick, 2015a, 2019), 
SHELXLE Rev1719 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41353
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_min         2.245
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.050
_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     749
_refine_ls_number_reflns         8951
_refine_ls_number_restraints     1493
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+7.8911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7490
_reflns_number_total             8951
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob01187f2.cif
_cod_data_source_block           GER_3_73_0m
_cod_depositor_comments          'Adding full bibliography for 7160728.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7160728
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.958
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C2 C 0.26788(4) 0.61692(11) 0.39574(10) 0.0234(3) Uani 1 1 d . . . . .
C3 C 0.28262(4) 0.70909(11) 0.41505(11) 0.0276(3) Uani 1 1 d . . . . .
H3 H 0.307609 0.716912 0.448523 0.033 Uiso 1 1 calc R U . . .
C4 C 0.26129(5) 0.78587(11) 0.38607(12) 0.0301(3) Uani 1 1 d . . . . .
H4 H 0.271621 0.846642 0.398592 0.036 Uiso 1 1 calc R U . . .
C5 C 0.22386(5) 0.77543(11) 0.33747(12) 0.0299(3) Uani 1 1 d . . . . .
H5 H 0.209127 0.829370 0.318084 0.036 Uiso 1 1 calc R U . . .
C6 C 0.20864(4) 0.68856(11) 0.31805(11) 0.0273(3) Uani 1 1 d . . . . .
H6 H 0.183483 0.682922 0.284986 0.033 Uiso 1 1 calc R U . . .
C7 C 0.22998(4) 0.60615(11) 0.34672(10) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.28996(4) 0.53682(10) 0.42352(7) 0.0255(3) Uani 0.942(3) 1 d D U P A 1
C8 C 0.21458(4) 0.51579(10) 0.32706(7) 0.0256(3) Uani 0.942(3) 1 d D U P A 1
C9 C 0.23668(3) 0.43554(12) 0.35721(4) 0.0258(3) Uani 0.942(3) 1 d D U P A 1
C10 C 0.22144(5) 0.34412(10) 0.34195(9) 0.0311(4) Uani 0.942(3) 1 d D U P A 1
H10 H 0.195895 0.336177 0.312218 0.037 Uiso 0.942(3) 1 calc R U P A 1
C11 C 0.24351(6) 0.26649(13) 0.37002(16) 0.0334(4) Uani 0.942(3) 1 d D U P A 1
C12 C 0.28164(6) 0.27799(13) 0.41212(16) 0.0342(4) Uani 0.942(3) 1 d D U P A 1
C13 C 0.29690(5) 0.36482(10) 0.42901(9) 0.0306(4) Uani 0.942(3) 1 d D U P A 1
H13 H 0.322610 0.370977 0.458111 0.037 Uiso 0.942(3) 1 calc R U P A 1
C14 C 0.27482(3) 0.44640(12) 0.40363(4) 0.0258(3) Uani 0.942(3) 1 d D U P A 1
N1 N 0.22932(6) 0.17476(12) 0.35719(13) 0.0391(4) Uani 0.942(3) 1 d D U P A 1
C15 C 0.25137(8) 0.09701(15) 0.37838(17) 0.0437(5) Uani 0.942(3) 1 d D U P A 1
O1 O 0.23999(6) 0.01809(10) 0.36487(12) 0.0536(5) Uani 0.942(3) 1 d D U P A 1
O2 O 0.28842(5) 0.11017(10) 0.41771(12) 0.0464(4) Uani 0.942(3) 1 d D U P A 1
C16 C 0.30570(7) 0.19580(15) 0.43953(17) 0.0420(5) Uani 0.942(3) 1 d D U P A 1
O3 O 0.33791(5) 0.19599(14) 0.47647(16) 0.0567(5) Uani 0.942(3) 1 d D U P A 1
C17 C 0.18889(8) 0.15993(19) 0.3224(2) 0.0500(6) Uani 0.942(3) 1 d D U P A 1
H17A H 0.183625 0.174402 0.254440 0.075 Uiso 0.942(3) 1 calc R U P A 1
H17B H 0.173706 0.200915 0.356918 0.075 Uiso 0.942(3) 1 calc R U P A 1
H17C H 0.182311 0.094552 0.332527 0.075 Uiso 0.942(3) 1 calc R U P A 1
C1B C 0.21458(4) 0.51579(10) 0.32706(7) 0.0256(3) Uani 0.058(3) 1 d D U P A 2
C8B C 0.28996(4) 0.53682(10) 0.42352(7) 0.0255(3) Uani 0.058(3) 1 d D U P A 2
C9B C 0.27222(4) 0.4475(5) 0.40267(5) 0.027(2) Uani 0.058(3) 1 d D U P A 2
C10B C 0.29179(11) 0.36404(12) 0.42966(15) 0.030(3) Uani 0.058(3) 1 d D U P A 2
H10B H 0.317130 0.367168 0.462071 0.036 Uiso 0.058(3) 1 calc R U P A 2
C11B C 0.2748(4) 0.2759(6) 0.4099(19) 0.035(2) Uani 0.058(3) 1 d D U P A 2
C12B C 0.2374(4) 0.2664(7) 0.3622(19) 0.035(2) Uani 0.058(3) 1 d D U P A 2
C13B C 0.21744(11) 0.34318(12) 0.33451(14) 0.030(3) Uani 0.058(3) 1 d D U P A 2
H13B H 0.192182 0.338190 0.301890 0.036 Uiso 0.058(3) 1 calc R U P A 2
C14B C 0.23451(4) 0.4335(5) 0.35448(5) 0.027(2) Uani 0.058(3) 1 d D U P A 2
N1B N 0.2913(5) 0.1870(8) 0.4310(17) 0.043(2) Uani 0.058(3) 1 d D U P A 2
C15B C 0.2727(5) 0.1040(9) 0.4100(18) 0.044(2) Uani 0.058(3) 1 d D U P A 2
O1B O 0.2852(6) 0.0263(10) 0.4268(15) 0.050(3) Uani 0.058(3) 1 d D U P A 2
O2B O 0.2354(5) 0.1014(10) 0.3671(16) 0.046(2) Uani 0.058(3) 1 d D U P A 2
C16B C 0.2153(5) 0.1804(9) 0.3375(17) 0.040(2) Uani 0.058(3) 1 d D U P A 2
O3B O 0.1840(5) 0.1742(18) 0.2943(15) 0.043(3) Uani 0.058(3) 1 d D U P A 2
C17B C 0.3303(6) 0.182(2) 0.4822(19) 0.047(3) Uani 0.058(3) 1 d D U P A 2
H17D H 0.344068 0.131880 0.455570 0.070 Uiso 0.058(3) 1 calc R U P A 2
H17E H 0.329695 0.169863 0.549512 0.070 Uiso 0.058(3) 1 calc R U P A 2
H17F H 0.343188 0.241925 0.475525 0.070 Uiso 0.058(3) 1 calc R U P A 2
C18 C 0.32777(5) 0.54614(12) 0.47451(11) 0.0289(3) Uani 1 1 d . . . . .
C19 C 0.35940(5) 0.54979(12) 0.51895(12) 0.0318(3) Uani 1 1 d . . . . .
C20 C 0.17718(5) 0.50516(12) 0.27484(11) 0.0296(3) Uani 1 1 d . . . . .
C21 C 0.14612(5) 0.49529(13) 0.22842(12) 0.0344(4) Uani 1 1 d . . . . .
Si1 Si 0.40562(2) 0.54789(3) 0.59754(3) 0.03011(12) Uani 1 1 d D . . . .
C22 C 0.39681(5) 0.59915(17) 0.71358(14) 0.0450(5) Uani 1 1 d D . . . .
H22 H 0.421267 0.597899 0.758605 0.054 Uiso 1 1 calc R U . . .
C23 C 0.36717(6) 0.5433(2) 0.75827(15) 0.0567(6) Uani 1 1 d D . . . .
H23A H 0.343185 0.541709 0.714202 0.085 Uiso 1 1 calc R U . . .
H23B H 0.363069 0.573352 0.817666 0.085 Uiso 1 1 calc R U . . .
H23C H 0.376354 0.479356 0.771426 0.085 Uiso 1 1 calc R U . . .
C24 C 0.38404(7) 0.70130(18) 0.69986(19) 0.0615(7) Uani 1 1 d D . . . .
H24A H 0.404500 0.738362 0.679579 0.092 Uiso 1 1 calc R U . . .
H24B H 0.378059 0.726104 0.759921 0.092 Uiso 1 1 calc R U . . .
H24C H 0.361410 0.704715 0.651296 0.092 Uiso 1 1 calc R U . . .
C25 C 0.43924(5) 0.62609(14) 0.54385(14) 0.0400(4) Uani 1 1 d D . . . .
H25 H 0.425441 0.686581 0.529754 0.048 Uiso 1 1 calc R U . . .
C26 C 0.47571(6) 0.6506(2) 0.6116(2) 0.0631(7) Uani 1 1 d D . . . .
H26A H 0.491654 0.594727 0.623393 0.095 Uiso 1 1 calc R U . . .
H26B H 0.469106 0.673485 0.671839 0.095 Uiso 1 1 calc R U . . .
H26C H 0.489640 0.699306 0.582966 0.095 Uiso 1 1 calc R U . . .
C27 C 0.44876(7) 0.59157(19) 0.44904(17) 0.0561(6) Uani 1 1 d D . . . .
H27A H 0.425197 0.580465 0.405126 0.084 Uiso 1 1 calc R U . . .
H27B H 0.463232 0.533187 0.458825 0.084 Uiso 1 1 calc R U . . .
H27C H 0.463958 0.638876 0.422239 0.084 Uiso 1 1 calc R U . . .
C28 C 0.41933(5) 0.42061(14) 0.61132(14) 0.0389(4) Uani 1 1 d D . . . .
H28 H 0.399322 0.389926 0.642764 0.047 Uiso 1 1 calc R U . . .
C29 C 0.45674(6) 0.40739(18) 0.67837(17) 0.0544(6) Uani 1 1 d D . . . .
H29A H 0.461156 0.340561 0.690674 0.082 Uiso 1 1 calc R U . . .
H29B H 0.455424 0.439827 0.738342 0.082 Uiso 1 1 calc R U . . .
H29C H 0.477623 0.433309 0.649110 0.082 Uiso 1 1 calc R U . . .
C30 C 0.41991(8) 0.36805(17) 0.51834(18) 0.0587(6) Uani 1 1 d D . . . .
H30A H 0.396364 0.380678 0.474914 0.088 Uiso 1 1 calc R U . . .
H30B H 0.422073 0.300771 0.531102 0.088 Uiso 1 1 calc R U . . .
H30C H 0.441678 0.388965 0.489317 0.088 Uiso 1 1 calc R U . . .
Si2 Si 0.10017(2) 0.47067(3) 0.15344(3) 0.03038(12) Uani 0.6964(15) 1 d D U P B
1
C31 C 0.06905(19) 0.5697(5) 0.1728(5) 0.0360(15) Uani 0.424(3) 1 d D U P B 3
H31 H 0.077428 0.593803 0.238538 0.043 Uiso 0.424(3) 1 calc R U P B 3
C32 C 0.02716(14) 0.5394(5) 0.1657(5) 0.0622(15) Uani 0.424(3) 1 d D U P B 3
H32A H 0.018304 0.514606 0.102062 0.093 Uiso 0.424(3) 1 calc R U P B 3
H32B H 0.011630 0.593523 0.177376 0.093 Uiso 0.424(3) 1 calc R U P B 3
H32C H 0.024924 0.490955 0.213108 0.093 Uiso 0.424(3) 1 calc R U P B 3
C33 C 0.0714(3) 0.6505(6) 0.1037(6) 0.0426(17) Uani 0.424(3) 1 d D U P B 3
H33A H 0.060968 0.630463 0.039242 0.064 Uiso 0.424(3) 1 calc R U P B 3
H33B H 0.097992 0.669033 0.105838 0.064 Uiso 0.424(3) 1 calc R U P B 3
H33C H 0.056742 0.703708 0.121857 0.064 Uiso 0.424(3) 1 calc R U P B 3
C34 C 0.0867(2) 0.3551(5) 0.2043(7) 0.0368(15) Uani 0.410(3) 1 d D U P B 3
H34 H 0.060062 0.340623 0.174729 0.044 Uiso 0.410(3) 1 calc R U P B 3
C35 C 0.0871(4) 0.3641(8) 0.3161(6) 0.048(2) Uani 0.410(3) 1 d D U P B 3
H35A H 0.064582 0.398617 0.328204 0.072 Uiso 0.410(3) 1 calc R U P B 3
H35B H 0.110033 0.397538 0.344760 0.072 Uiso 0.410(3) 1 calc R U P B 3
H35C H 0.086953 0.301474 0.344105 0.072 Uiso 0.410(3) 1 calc R U P B 3
C36 C 0.1112(3) 0.2725(7) 0.1856(6) 0.0448(19) Uani 0.410(3) 1 d D U P B 3
H36A H 0.107337 0.258603 0.117520 0.067 Uiso 0.410(3) 1 calc R U P B 3
H36B H 0.104207 0.217807 0.220573 0.067 Uiso 0.410(3) 1 calc R U P B 3
H36C H 0.138031 0.287655 0.206805 0.067 Uiso 0.410(3) 1 calc R U P B 3
C37 C 0.10922(8) 0.4609(2) 0.02732(17) 0.0367(6) Uani 0.6964(15) 1 d D U P B 1
H37 H 0.112879 0.526034 0.004887 0.044 Uiso 0.6964(15) 1 calc R U P B 1
C38 C 0.07404(10) 0.4218(2) -0.0360(2) 0.0547(8) Uani 0.6964(15) 1 d D U P B 1
H38A H 0.078120 0.422948 -0.102428 0.082 Uiso 0.6964(15) 1 calc R U P B 1
H38B H 0.051870 0.460151 -0.028788 0.082 Uiso 0.6964(15) 1 calc R U P B 1
H38C H 0.069638 0.357253 -0.017243 0.082 Uiso 0.6964(15) 1 calc R U P B 1
C39 C 0.1446(2) 0.4055(5) 0.0121(6) 0.0613(16) Uani 0.6964(15) 1 d D U P B 1
H39A H 0.149137 0.413693 -0.053444 0.092 Uiso 0.6964(15) 1 calc R U P B 1
H39B H 0.140639 0.339039 0.024255 0.092 Uiso 0.6964(15) 1 calc R U P B 1
H39C H 0.166599 0.428333 0.055861 0.092 Uiso 0.6964(15) 1 calc R U P B 1
C31C C 0.0726(6) 0.5818(14) 0.1670(14) 0.038(2) Uani 0.156(3) 1 d D U P B 4
H31C H 0.090972 0.633937 0.162863 0.046 Uiso 0.156(3) 1 calc R U P B 4
C32C C 0.0605(9) 0.591(2) 0.2665(14) 0.048(4) Uani 0.156(3) 1 d D U P B 4
H32G H 0.048449 0.652236 0.271702 0.072 Uiso 0.156(3) 1 calc R U P B 4
H32H H 0.082895 0.585875 0.315481 0.072 Uiso 0.156(3) 1 calc R U P B 4
H32I H 0.042392 0.541475 0.275184 0.072 Uiso 0.156(3) 1 calc R U P B 4
C33C C 0.0386(4) 0.6031(10) 0.0916(11) 0.053(3) Uani 0.156(3) 1 d D U P B 4
H33G H 0.046769 0.605237 0.029046 0.079 Uiso 0.156(3) 1 calc R U P B 4
H33H H 0.027721 0.663604 0.105177 0.079 Uiso 0.156(3) 1 calc R U P B 4
H33I H 0.019401 0.554035 0.092006 0.079 Uiso 0.156(3) 1 calc R U P B 4
C31D C 0.0603(5) 0.5555(14) 0.1615(18) 0.041(2) Uani 0.117(3) 1 d D U P B 5
H31D H 0.035776 0.534327 0.123780 0.049 Uiso 0.117(3) 1 calc R U P B 5
C32D C 0.0563(12) 0.577(3) 0.2661(18) 0.050(4) Uani 0.117(3) 1 d D U P B 5
H32J H 0.036795 0.624999 0.267872 0.075 Uiso 0.117(3) 1 calc R U P B 5
H32K H 0.080644 0.599696 0.299883 0.075 Uiso 0.117(3) 1 calc R U P B 5
H32L H 0.048977 0.519916 0.296744 0.075 Uiso 0.117(3) 1 calc R U P B 5
C33D C 0.0761(12) 0.643(3) 0.119(3) 0.049(4) Uani 0.117(3) 1 d D U P B 5
H33J H 0.076507 0.632307 0.050764 0.073 Uiso 0.117(3) 1 calc R U P B 5
H33K H 0.102036 0.654569 0.150721 0.073 Uiso 0.117(3) 1 calc R U P B 5
H33L H 0.060024 0.696585 0.126831 0.073 Uiso 0.117(3) 1 calc R U P B 5
C34C C 0.0796(6) 0.3682(12) 0.2115(17) 0.040(2) Uani 0.166(3) 1 d D U P B 4
H34C H 0.081833 0.383983 0.280512 0.048 Uiso 0.166(3) 1 calc R U P B 4
C35C C 0.1044(7) 0.2813(19) 0.2055(19) 0.046(4) Uani 0.166(3) 1 d D U P B 4
H35G H 0.095702 0.230687 0.243219 0.069 Uiso 0.166(3) 1 calc R U P B 4
H35H H 0.130929 0.296334 0.230337 0.069 Uiso 0.166(3) 1 calc R U P B 4
H35I H 0.102489 0.261383 0.139172 0.069 Uiso 0.166(3) 1 calc R U P B 4
C36C C 0.0378(6) 0.345(2) 0.1783(19) 0.048(4) Uani 0.166(3) 1 d D U P B 4
H36G H 0.021904 0.383398 0.213842 0.072 Uiso 0.166(3) 1 calc R U P B 4
H36H H 0.033254 0.278918 0.189348 0.072 Uiso 0.166(3) 1 calc R U P B 4
H36I H 0.031308 0.359037 0.110367 0.072 Uiso 0.166(3) 1 calc R U P B 4
C34D C 0.0805(8) 0.3565(16) 0.193(2) 0.038(2) Uani 0.120(3) 1 d D U P B 5
H34D H 0.097438 0.302533 0.184359 0.046 Uiso 0.120(3) 1 calc R U P B 5
C35D C 0.0779(10) 0.372(3) 0.300(2) 0.046(4) Uani 0.120(3) 1 d D U P B 5
H35J H 0.103184 0.365587 0.337787 0.069 Uiso 0.120(3) 1 calc R U P B 5
H35K H 0.060666 0.326015 0.321051 0.069 Uiso 0.120(3) 1 calc R U P B 5
H35L H 0.068200 0.435351 0.308876 0.069 Uiso 0.120(3) 1 calc R U P B 5
C36D C 0.0389(7) 0.337(3) 0.1495(18) 0.044(4) Uani 0.120(3) 1 d D U P B 5
H36J H 0.024677 0.395611 0.142107 0.067 Uiso 0.120(3) 1 calc R U P B 5
H36K H 0.027289 0.294713 0.191240 0.067 Uiso 0.120(3) 1 calc R U P B 5
H36L H 0.038237 0.307187 0.087201 0.067 Uiso 0.120(3) 1 calc R U P B 5
Si2B Si 0.10017(2) 0.47067(3) 0.15344(3) 0.03038(12) Uani 0.3036(15) 1 d D U P B
2
C31B C 0.07674(18) 0.5855(5) 0.0978(5) 0.0413(12) Uani 0.3036(15) 1 d D U P B 2
H31B H 0.098120 0.626707 0.085500 0.050 Uiso 0.3036(15) 1 calc R U P B 2
C32B C 0.0506(3) 0.5741(7) 0.0015(6) 0.069(2) Uani 0.3036(15) 1 d D U P B 2
H32D H 0.044412 0.635921 -0.026381 0.104 Uiso 0.3036(15) 1 calc R U P B 2
H32E H 0.027193 0.542174 0.011178 0.104 Uiso 0.3036(15) 1 calc R U P B 2
H32F H 0.063697 0.537104 -0.041519 0.104 Uiso 0.3036(15) 1 calc R U P B 2
C33B C 0.0548(3) 0.6407(6) 0.1631(6) 0.0627(19) Uani 0.3036(15) 1 d D U P B 2
H33D H 0.050686 0.704716 0.139085 0.094 Uiso 0.3036(15) 1 calc R U P B 2
H33E H 0.069380 0.642359 0.227244 0.094 Uiso 0.3036(15) 1 calc R U P B 2
H33F H 0.030203 0.610655 0.164996 0.094 Uiso 0.3036(15) 1 calc R U P B 2
C34B C 0.06406(17) 0.4176(5) 0.2265(4) 0.0377(11) Uani 0.3036(15) 1 d D U P B 2
H34B H 0.054391 0.468454 0.264596 0.045 Uiso 0.3036(15) 1 calc R U P B 2
C35B C 0.0861(6) 0.3430(10) 0.2974(10) 0.064(3) Uani 0.3036(15) 1 d D U P B 2
H35D H 0.093378 0.289446 0.261209 0.096 Uiso 0.3036(15) 1 calc R U P B 2
H35E H 0.069587 0.321689 0.342108 0.096 Uiso 0.3036(15) 1 calc R U P B 2
H35F H 0.108981 0.371858 0.332645 0.096 Uiso 0.3036(15) 1 calc R U P B 2
C36B C 0.0301(3) 0.3711(8) 0.1648(11) 0.051(2) Uani 0.3036(15) 1 d D U P B 2
H36D H 0.016571 0.417620 0.121834 0.077 Uiso 0.3036(15) 1 calc R U P B 2
H36E H 0.012919 0.345176 0.205525 0.077 Uiso 0.3036(15) 1 calc R U P B 2
H36F H 0.039233 0.320659 0.127445 0.077 Uiso 0.3036(15) 1 calc R U P B 2
C37B C 0.11004(17) 0.3923(5) 0.0554(4) 0.0405(13) Uani 0.3036(15) 1 d D U P B 2
H37B H 0.086006 0.382535 0.010081 0.049 Uiso 0.3036(15) 1 calc R U P B 2
C38B C 0.1244(2) 0.2970(5) 0.0974(6) 0.0553(19) Uani 0.3036(15) 1 d D U P B 2
H38D H 0.103408 0.263318 0.119189 0.083 Uiso 0.3036(15) 1 calc R U P B 2
H38E H 0.144715 0.307189 0.151101 0.083 Uiso 0.3036(15) 1 calc R U P B 2
H38F H 0.134235 0.260111 0.048575 0.083 Uiso 0.3036(15) 1 calc R U P B 2
C39B C 0.1400(4) 0.4366(10) 0.0016(10) 0.054(3) Uani 0.3036(15) 1 d D U P B 2
H39D H 0.143458 0.396997 -0.052535 0.082 Uiso 0.3036(15) 1 calc R U P B 2
H39E H 0.164229 0.442098 0.044456 0.082 Uiso 0.3036(15) 1 calc R U P B 2
H39F H 0.131478 0.498840 -0.021215 0.082 Uiso 0.3036(15) 1 calc R U P B 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C8B C2 C3 121.45(13) . . ?
C1 C2 C3 121.45(13) . . ?
C8B C2 C7 119.57(13) . . ?
C1 C2 C7 119.57(13) . . ?
C3 C2 C7 118.98(13) . . ?
C4 C3 C2 120.87(15) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.26(15) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.70(14) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.99(14) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C1B C7 C6 121.58(13) . . ?
C8 C7 C6 121.58(13) . . ?
C1B C7 C2 120.22(13) . . ?
C8 C7 C2 120.22(13) . . ?
C6 C7 C2 118.19(13) . . ?
C2 C1 C14 120.47(12) . . ?
C2 C1 C18 120.40(13) . . ?
C14 C1 C18 119.11(12) . . ?
C7 C8 C9 119.86(12) . . ?
C7 C8 C20 120.12(13) . . ?
C9 C8 C20 120.00(13) . . ?
C10 C9 C8 121.10(11) . . ?
C10 C9 C14 119.10(15) . . ?
C8 C9 C14 119.80(15) . . ?
C11 C10 C9 120.51(16) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 N1 122.24(19) . . ?
C10 C11 C12 119.86(18) . . ?
N1 C11 C12 117.90(18) . . ?
C13 C12 C11 120.98(18) . . ?
C13 C12 C16 118.7(2) . . ?
C11 C12 C16 120.29(19) . . ?
C12 C13 C14 120.83(16) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C1 C14 C13 121.35(11) . . ?
C1 C14 C9 120.02(14) . . ?
C13 C14 C9 118.64(15) . . ?
C15 N1 C11 123.1(2) . . ?
C15 N1 C17 117.28(19) . . ?
C11 N1 C17 119.58(18) . . ?
O1 C15 O2 118.4(2) . . ?
O1 C15 N1 124.0(3) . . ?
O2 C15 N1 117.68(19) . . ?
C15 O2 C16 125.63(17) . . ?
O3 C16 O2 117.90(19) . . ?
O3 C16 C12 126.9(2) . . ?
O2 C16 C12 115.2(2) . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14B C1B C7 123.2(2) . . ?
C14B C1B C20 116.6(2) . . ?
C7 C1B C20 120.12(13) . . ?
C2 C8B C18 120.40(13) . . ?
C2 C8B C9B 117.08(19) . . ?
C18 C8B C9B 122.44(18) . . ?
C10B C9B C14B 113.8(6) . . ?
C10B C9B C8B 120.97(17) . . ?
C14B C9B C8B 125.2(6) . . ?
C9B C10B C11B 121.6(6) . . ?
C9B C10B H10B 119.2 . . ?
C11B C10B H10B 119.2 . . ?
C12B C11B C10B 122.0(10) . . ?
C12B C11B N1B 110.5(9) . . ?
C10B C11B N1B 127.5(10) . . ?
C13B C12B C11B 119.1(10) . . ?
C13B C12B C16B 112.1(9) . . ?
C11B C12B C16B 128.9(9) . . ?
C12B C13B C14B 119.4(6) . . ?
C12B C13B H13B 120.3 . . ?
C14B C13B H13B 120.3 . . ?
C1B C14B C9B 114.7(6) . . ?
C1B C14B C13B 121.29(16) . . ?
C9B C14B C13B 124.0(6) . . ?
C15B N1B C11B 124.1(10) . . ?
C15B N1B C17B 117.2(13) . . ?
C11B N1B C17B 118.6(13) . . ?
O1B C15B N1B 127.0(13) . . ?
O1B C15B O2B 111.4(13) . . ?
N1B C15B O2B 121.5(11) . . ?
C16B O2B C15B 122.6(12) . . ?
O3B C16B O2B 120.1(14) . . ?
O3B C16B C12B 127.5(14) . . ?
O2B C16B C12B 112.3(10) . . ?
N1B C17B H17D 109.5 . . ?
N1B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N1B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C19 C18 C1 176.94(18) . . ?
C19 C18 C8B 176.94(18) . . ?
C18 C19 Si1 173.49(16) . . ?
C21 C20 C8 177.99(18) . . ?
C21 C20 C1B 177.99(18) . . ?
C20 C21 Si2B 175.01(17) . . ?
C20 C21 Si2 175.01(17) . . ?
C19 Si1 C22 105.95(8) . . ?
C19 Si1 C25 107.97(8) . . ?
C22 Si1 C25 109.17(10) . . ?
C19 Si1 C28 105.68(8) . . ?
C22 Si1 C28 111.11(10) . . ?
C25 Si1 C28 116.36(9) . . ?
C24 C22 C23 109.77(19) . . ?
C24 C22 Si1 110.22(16) . . ?
C23 C22 Si1 112.35(15) . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
Si1 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 110.47(18) . . ?
C27 C25 Si1 114.17(15) . . ?
C26 C25 Si1 114.14(16) . . ?
C27 C25 H25 105.7 . . ?
C26 C25 H25 105.7 . . ?
Si1 C25 H25 105.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 110.83(18) . . ?
C30 C28 Si1 114.98(14) . . ?
C29 C28 Si1 111.81(15) . . ?
C30 C28 H28 106.2 . . ?
C29 C28 H28 106.2 . . ?
Si1 C28 H28 106.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 Si2 C21 105.5(3) . . ?
C31 Si2 C37 113.3(2) . . ?
C21 Si2 C37 107.51(10) . . ?
C21 Si2 C31D 116.8(7) . . ?
C37 Si2 C31D 110.4(8) . . ?
C21 Si2 C34C 105.3(7) . . ?
C37 Si2 C34C 119.8(8) . . ?
C21 Si2 C31C 102.0(7) . . ?
C37 Si2 C31C 109.1(6) . . ?
C34C Si2 C31C 111.4(11) . . ?
C31 Si2 C34 114.7(4) . . ?
C21 Si2 C34 101.5(3) . . ?
C37 Si2 C34 113.1(3) . . ?
C21 Si2 C34D 109.0(9) . . ?
C37 Si2 C34D 110.4(10) . . ?
C31D Si2 C34D 102.6(13) . . ?
C33 C31 C32 108.5(6) . . ?
C33 C31 Si2 113.0(6) . . ?
C32 C31 Si2 111.9(5) . . ?
C33 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
Si2 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 108.7(7) . . ?
C36 C34 Si2 115.2(6) . . ?
C35 C34 Si2 110.4(6) . . ?
C36 C34 H34 107.4 . . ?
C35 C34 H34 107.4 . . ?
Si2 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 110.1(4) . . ?
C39 C37 Si2 116.1(3) . . ?
C38 C37 Si2 110.2(2) . . ?
C39 C37 H37 106.6 . . ?
C38 C37 H37 106.6 . . ?
Si2 C37 H37 106.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33C C31C C32C 108.9(15) . . ?
C33C C31C Si2 117.7(12) . . ?
C32C C31C Si2 112.9(17) . . ?
C33C C31C H31C 105.4 . . ?
C32C C31C H31C 105.4 . . ?
Si2 C31C H31C 105.4 . . ?
C31C C32C H32G 109.5 . . ?
C31C C32C H32H 109.5 . . ?
H32G C32C H32H 109.5 . . ?
C31C C32C H32I 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C31C C33C H33G 109.5 . . ?
C31C C33C H33H 109.5 . . ?
H33G C33C H33H 109.5 . . ?
C31C C33C H33I 109.5 . . ?
H33G C33C H33I 109.5 . . ?
H33H C33C H33I 109.5 . . ?
C33D C31D C32D 108.5(18) . . ?
C33D C31D Si2 100(2) . . ?
C32D C31D Si2 112(2) . . ?
C33D C31D H31D 112.1 . . ?
C32D C31D H31D 112.1 . . ?
Si2 C31D H31D 112.1 . . ?
C31D C32D H32J 109.5 . . ?
C31D C32D H32K 109.5 . . ?
H32J C32D H32K 109.5 . . ?
C31D C32D H32L 109.5 . . ?
H32J C32D H32L 109.5 . . ?
H32K C32D H32L 109.5 . . ?
C31D C33D H33J 109.5 . . ?
C31D C33D H33K 109.5 . . ?
H33J C33D H33K 109.5 . . ?
C31D C33D H33L 109.5 . . ?
H33J C33D H33L 109.5 . . ?
H33K C33D H33L 109.5 . . ?
C36C C34C C35C 110.6(16) . . ?
C36C C34C Si2 117.1(16) . . ?
C35C C34C Si2 109.8(16) . . ?
C36C C34C H34C 106.2 . . ?
C35C C34C H34C 106.2 . . ?
Si2 C34C H34C 106.2 . . ?
C34C C35C H35G 109.5 . . ?
C34C C35C H35H 109.5 . . ?
H35G C35C H35H 109.5 . . ?
C34C C35C H35I 109.5 . . ?
H35G C35C H35I 109.5 . . ?
H35H C35C H35I 109.5 . . ?
C34C C36C H36G 109.5 . . ?
C34C C36C H36H 109.5 . . ?
H36G C36C H36H 109.5 . . ?
C34C C36C H36I 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
C36D C34D C35D 103.0(17) . . ?
C36D C34D Si2 114(2) . . ?
C35D C34D Si2 104(2) . . ?
C36D C34D H34D 111.5 . . ?
C35D C34D H34D 111.5 . . ?
Si2 C34D H34D 111.5 . . ?
C34D C35D H35J 109.5 . . ?
C34D C35D H35K 109.5 . . ?
H35J C35D H35K 109.5 . . ?
C34D C35D H35L 109.5 . . ?
H35J C35D H35L 109.5 . . ?
H35K C35D H35L 109.5 . . ?
C34D C36D H36J 109.5 . . ?
C34D C36D H36K 109.5 . . ?
H36J C36D H36K 109.5 . . ?
C34D C36D H36L 109.5 . . ?
H36J C36D H36L 109.5 . . ?
H36K C36D H36L 109.5 . . ?
C21 Si2B C37B 107.21(19) . . ?
C21 Si2B C34B 111.58(19) . . ?
C37B Si2B C34B 112.7(3) . . ?
C21 Si2B C31B 111.1(2) . . ?
C37B Si2B C31B 108.5(3) . . ?
C34B Si2B C31B 105.7(3) . . ?
C33B C31B C32B 107.6(6) . . ?
C33B C31B Si2B 114.5(5) . . ?
C32B C31B Si2B 115.7(5) . . ?
C33B C31B H31B 106.1 . . ?
C32B C31B H31B 106.1 . . ?
Si2B C31B H31B 106.1 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C36B C34B C35B 110.0(8) . . ?
C36B C34B Si2B 113.1(7) . . ?
C35B C34B Si2B 107.5(8) . . ?
C36B C34B H34B 108.7 . . ?
C35B C34B H34B 108.7 . . ?
Si2B C34B H34B 108.7 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C39B C37B C38B 109.9(7) . . ?
C39B C37B Si2B 110.5(7) . . ?
C38B C37B Si2B 109.2(4) . . ?
C39B C37B H37B 109.1 . . ?
C38B C37B H37B 109.1 . . ?
Si2B C37B H37B 109.1 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 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
C2 C8B 1.4114(19) . ?
C2 C1 1.4114(19) . ?
C2 C3 1.430(2) . ?
C2 C7 1.430(2) . ?
C3 C4 1.363(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.428(2) . ?
C6 H6 0.9500 . ?
C7 C1B 1.415(2) . ?
C7 C8 1.415(2) . ?
C1 C14 1.413(2) . ?
C1 C18 1.435(2) . ?
C8 C9 1.420(2) . ?
C8 C20 1.431(2) . ?
C9 C10 1.419(2) . ?
C9 C14 1.4256(14) . ?
C10 C11 1.383(2) . ?
C10 H10 0.9500 . ?
C11 N1 1.407(2) . ?
C11 C12 1.408(3) . ?
C12 C13 1.362(3) . ?
C12 C16 1.472(3) . ?
C13 C14 1.422(2) . ?
C13 H13 0.9500 . ?
N1 C15 1.368(3) . ?
N1 C17 1.465(3) . ?
C15 O1 1.205(3) . ?
C15 O2 1.366(3) . ?
O2 C16 1.384(3) . ?
C16 O3 1.187(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1B C14B 1.398(7) . ?
C1B C20 1.431(2) . ?
C8B C18 1.435(2) . ?
C8B C9B 1.436(7) . ?
C9B C10B 1.406(7) . ?
C9B C14B 1.426(2) . ?
C10B C11B 1.409(9) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.406(9) . ?
C11B N1B 1.414(9) . ?
C12B C13B 1.334(9) . ?
C12B C16B 1.473(9) . ?
C13B C14B 1.438(7) . ?
C13B H13B 0.9500 . ?
N1B C15B 1.370(9) . ?
N1B C17B 1.468(10) . ?
C15B O1B 1.208(9) . ?
C15B O2B 1.375(10) . ?
O2B C16B 1.370(9) . ?
C16B O3B 1.190(10) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18 C19 1.206(2) . ?
C19 Si1 1.8443(17) . ?
C20 C21 1.207(2) . ?
C21 Si2B 1.8462(18) . ?
C21 Si2 1.8462(18) . ?
Si1 C22 1.879(2) . ?
Si1 C25 1.885(2) . ?
Si1 C28 1.887(2) . ?
C22 C24 1.534(3) . ?
C22 C23 1.538(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.525(3) . ?
C25 C26 1.536(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.527(3) . ?
C28 C29 1.528(2) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Si2 C31 1.845(6) . ?
Si2 C37 1.880(3) . ?
Si2 C31D 1.886(13) . ?
Si2 C34C 1.886(13) . ?
Si2 C31C 1.893(13) . ?
Si2 C34 1.895(6) . ?
Si2 C34D 1.899(14) . ?
C31 C33 1.528(8) . ?
C31 C32 1.542(8) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.518(10) . ?
C34 C35 1.597(11) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.531(6) . ?
C37 C38 1.534(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C31C C33C 1.522(15) . ?
C31C C32C 1.551(15) . ?
C31C H31C 1.0000 . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C33C H33G 0.9800 . ?
C33C H33H 0.9800 . ?
C33C H33I 0.9800 . ?
C31D C33D 1.533(15) . ?
C31D C32D 1.550(15) . ?
C31D H31D 1.0000 . ?
C32D H32J 0.9800 . ?
C32D H32K 0.9800 . ?
C32D H32L 0.9800 . ?
C33D H33J 0.9800 . ?
C33D H33K 0.9800 . ?
C33D H33L 0.9800 . ?
C34C C36C 1.529(15) . ?
C34C C35C 1.535(15) . ?
C34C H34C 1.0000 . ?
C35C H35G 0.9800 . ?
C35C H35H 0.9800 . ?
C35C H35I 0.9800 . ?
C36C H36G 0.9800 . ?
C36C H36H 0.9800 . ?
C36C H36I 0.9800 . ?
C34D C36D 1.545(15) . ?
C34D C35D 1.555(16) . ?
C34D H34D 1.0000 . ?
C35D H35J 0.9800 . ?
C35D H35K 0.9800 . ?
C35D H35L 0.9800 . ?
C36D H36J 0.9800 . ?
C36D H36K 0.9800 . ?
C36D H36L 0.9800 . ?
Si2B C37B 1.866(5) . ?
Si2B C34B 1.931(6) . ?
Si2B C31B 1.954(6) . ?
C31B C33B 1.525(9) . ?
C31B C32B 1.545(8) . ?
C31B H31B 1.0000 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B C36B 1.534(10) . ?
C34B C35B 1.592(13) . ?
C34B H34B 1.0000 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B C39B 1.543(11) . ?
C37B C38B 1.544(9) . ?
C37B H37B 1.0000 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 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
C8B C2 C3 C4 178.60(14) . . . . ?
C1 C2 C3 C4 178.60(14) . . . . ?
C7 C2 C3 C4 -1.1(2) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
C5 C6 C7 C1B -179.98(14) . . . . ?
C5 C6 C7 C8 -179.98(14) . . . . ?
C5 C6 C7 C2 -0.5(2) . . . . ?
C8B C2 C7 C1B 0.6(2) . . . . ?
C3 C2 C7 C1B -179.68(13) . . . . ?
C1 C2 C7 C8 0.6(2) . . . . ?
C3 C2 C7 C8 -179.68(13) . . . . ?
C8B C2 C7 C6 -178.87(13) . . . . ?
C1 C2 C7 C6 -178.87(13) . . . . ?
C3 C2 C7 C6 0.8(2) . . . . ?
C3 C2 C1 C14 -179.96(11) . . . . ?
C7 C2 C1 C14 -0.29(17) . . . . ?
C3 C2 C1 C18 1.6(2) . . . . ?
C7 C2 C1 C18 -178.70(13) . . . . ?
C6 C7 C8 C9 -179.68(11) . . . . ?
C2 C7 C8 C9 0.81(18) . . . . ?
C6 C7 C8 C20 1.9(2) . . . . ?
C2 C7 C8 C20 -177.62(13) . . . . ?
C7 C8 C9 C10 177.39(11) . . . . ?
C20 C8 C9 C10 -4.17(10) . . . . ?
C7 C8 C9 C14 -2.61(11) . . . . ?
C20 C8 C9 C14 175.83(10) . . . . ?
C8 C9 C10 C11 178.74(14) . . . . ?
C14 C9 C10 C11 -1.26(14) . . . . ?
C9 C10 C11 N1 179.22(15) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C10 C11 C12 C13 2.5(3) . . . . ?
N1 C11 C12 C13 -178.19(19) . . . . ?
C10 C11 C12 C16 -178.09(19) . . . . ?
N1 C11 C12 C16 1.3(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C16 C12 C13 C14 179.86(15) . . . . ?
C2 C1 C14 C13 178.48(11) . . . . ?
C18 C1 C14 C13 -3.09(10) . . . . ?
C2 C1 C14 C9 -1.52(11) . . . . ?
C18 C1 C14 C9 176.91(10) . . . . ?
C12 C13 C14 C1 177.96(15) . . . . ?
C12 C13 C14 C9 -2.04(15) . . . . ?
C10 C9 C14 C1 -177.03(6) . . . . ?
C8 C9 C14 C1 2.97(6) . . . . ?
C10 C9 C14 C13 2.97(6) . . . . ?
C8 C9 C14 C13 -177.03(6) . . . . ?
C10 C11 N1 C15 175.32(19) . . . . ?
C12 C11 N1 C15 -4.0(3) . . . . ?
C10 C11 N1 C17 -6.7(3) . . . . ?
C12 C11 N1 C17 174.0(2) . . . . ?
C11 N1 C15 O1 -177.4(2) . . . . ?
C17 N1 C15 O1 4.5(3) . . . . ?
C11 N1 C15 O2 3.0(3) . . . . ?
C17 N1 C15 O2 -175.08(19) . . . . ?
O1 C15 O2 C16 -178.6(2) . . . . ?
N1 C15 O2 C16 1.0(3) . . . . ?
C15 O2 C16 O3 177.6(2) . . . . ?
C15 O2 C16 C12 -3.5(3) . . . . ?
C13 C12 C16 O3 0.5(4) . . . . ?
C11 C12 C16 O3 -178.9(2) . . . . ?
C13 C12 C16 O2 -178.34(18) . . . . ?
C11 C12 C16 O2 2.2(3) . . . . ?
C6 C7 C1B C14B -179.59(12) . . . . ?
C2 C7 C1B C14B 0.91(19) . . . . ?
C6 C7 C1B C20 1.9(2) . . . . ?
C2 C7 C1B C20 -177.62(13) . . . . ?
C3 C2 C8B C18 1.6(2) . . . . ?
C7 C2 C8B C18 -178.70(13) . . . . ?
C3 C2 C8B C9B 178.63(12) . . . . ?
C7 C2 C8B C9B -1.70(17) . . . . ?
C2 C8B C9B C10B -178.56(12) . . . . ?
C18 C8B C9B C10B -1.63(10) . . . . ?
C2 C8B C9B C14B 1.44(12) . . . . ?
C18 C8B C9B C14B 178.37(10) . . . . ?
C14B C9B C10B C11B -0.1(14) . . . . ?
C8B C9B C10B C11B 179.9(14) . . . . ?
C9B C10B C11B C12B 0(3) . . . . ?
C9B C10B C11B N1B 179(2) . . . . ?
C10B C11B C12B C13B 0(4) . . . . ?
N1B C11B C12B C13B -179(2) . . . . ?
C10B C11B C12B C16B -179(2) . . . . ?
N1B C11B C12B C16B 2(4) . . . . ?
C11B C12B C13B C14B 0(3) . . . . ?
C16B C12B C13B C14B 179.0(15) . . . . ?
C7 C1B C14B C9B -1.19(13) . . . . ?
C20 C1B C14B C9B 177.39(10) . . . . ?
C7 C1B C14B C13B 178.81(13) . . . . ?
C20 C1B C14B C13B -2.61(10) . . . . ?
C10B C9B C14B C1B 180.00(10) . . . . ?
C8B C9B C14B C1B 0.00(10) . . . . ?
C10B C9B C14B C13B 0.00(10) . . . . ?
C8B C9B C14B C13B 180.00(10) . . . . ?
C12B C13B C14B C1B -179.8(15) . . . . ?
C12B C13B C14B C9B 0.2(15) . . . . ?
C12B C11B N1B C15B -2(4) . . . . ?
C10B C11B N1B C15B 179(2) . . . . ?
C12B C11B N1B C17B -179(2) . . . . ?
C10B C11B N1B C17B 2(4) . . . . ?
C11B N1B C15B O1B -180(3) . . . . ?
C17B N1B C15B O1B -2(4) . . . . ?
C11B N1B C15B O2B -1(4) . . . . ?
C17B N1B C15B O2B 176(2) . . . . ?
O1B C15B O2B C16B -177(2) . . . . ?
N1B C15B O2B C16B 4(4) . . . . ?
C15B O2B C16B O3B 174(3) . . . . ?
C15B O2B C16B C12B -3(4) . . . . ?
C13B C12B C16B O3B 3(4) . . . . ?
C11B C12B C16B O3B -177(3) . . . . ?
C13B C12B C16B O2B -179(2) . . . . ?
C11B C12B C16B O2B 0(4) . . . . ?
C19 Si1 C22 C24 -63.25(16) . . . . ?
C25 Si1 C22 C24 52.80(16) . . . . ?
C28 Si1 C22 C24 -177.55(14) . . . . ?
C19 Si1 C22 C23 59.51(18) . . . . ?
C25 Si1 C22 C23 175.56(15) . . . . ?
C28 Si1 C22 C23 -54.79(18) . . . . ?
C19 Si1 C25 C27 -65.45(17) . . . . ?
C22 Si1 C25 C27 179.81(15) . . . . ?
C28 Si1 C25 C27 53.09(18) . . . . ?
C19 Si1 C25 C26 166.15(16) . . . . ?
C22 Si1 C25 C26 51.41(19) . . . . ?
C28 Si1 C25 C26 -75.31(19) . . . . ?
C19 Si1 C28 C30 54.69(18) . . . . ?
C22 Si1 C28 C30 169.16(16) . . . . ?
C25 Si1 C28 C30 -65.09(18) . . . . ?
C19 Si1 C28 C29 -177.80(15) . . . . ?
C22 Si1 C28 C29 -63.33(17) . . . . ?
C25 Si1 C28 C29 62.42(18) . . . . ?
C21 Si2 C31 C33 89.6(6) . . . . ?
C37 Si2 C31 C33 -27.8(7) . . . . ?
C34 Si2 C31 C33 -159.7(6) . . . . ?
C21 Si2 C31 C32 -147.6(5) . . . . ?
C37 Si2 C31 C32 95.1(5) . . . . ?
C34 Si2 C31 C32 -36.8(7) . . . . ?
C31 Si2 C34 C36 177.8(6) . . . . ?
C21 Si2 C34 C36 -69.0(7) . . . . ?
C37 Si2 C34 C36 45.8(7) . . . . ?
C31 Si2 C34 C35 -58.6(7) . . . . ?
C21 Si2 C34 C35 54.5(7) . . . . ?
C37 Si2 C34 C35 169.3(6) . . . . ?
C31 Si2 C37 C39 159.1(4) . . . . ?
C21 Si2 C37 C39 42.9(4) . . . . ?
C31D Si2 C37 C39 171.4(8) . . . . ?
C34C Si2 C37 C39 -77.0(9) . . . . ?
C31C Si2 C37 C39 152.9(9) . . . . ?
C34 Si2 C37 C39 -68.2(5) . . . . ?
C34D Si2 C37 C39 -75.8(10) . . . . ?
C31 Si2 C37 C38 -74.9(3) . . . . ?
C21 Si2 C37 C38 168.96(19) . . . . ?
C31D Si2 C37 C38 -62.6(8) . . . . ?
C34C Si2 C37 C38 49.0(8) . . . . ?
C31C Si2 C37 C38 -81.1(8) . . . . ?
C34 Si2 C37 C38 57.8(3) . . . . ?
C34D Si2 C37 C38 50.2(10) . . . . ?
C21 Si2 C31C C33C 159.8(16) . . . . ?
C37 Si2 C31C C33C 46.3(19) . . . . ?
C34C Si2 C31C C33C -88.3(18) . . . . ?
C21 Si2 C31C C32C -71.9(16) . . . . ?
C37 Si2 C31C C32C 174.5(14) . . . . ?
C34C Si2 C31C C32C 40.0(19) . . . . ?
C21 Si2 C31D C33D 67(2) . . . . ?
C37 Si2 C31D C33D -56.6(19) . . . . ?
C34D Si2 C31D C33D -174(2) . . . . ?
C21 Si2 C31D C32D -48(2) . . . . ?
C37 Si2 C31D C32D -171.1(16) . . . . ?
C34D Si2 C31D C32D 71(2) . . . . ?
C21 Si2 C34C C36C 166.8(17) . . . . ?
C37 Si2 C34C C36C -72.1(19) . . . . ?
C31C Si2 C34C C36C 57(2) . . . . ?
C21 Si2 C34C C35C -66.0(17) . . . . ?
C37 Si2 C34C C35C 55.1(17) . . . . ?
C31C Si2 C34C C35C -175.8(15) . . . . ?
C21 Si2 C34D C36D 169.1(17) . . . . ?
C37 Si2 C34D C36D -73(2) . . . . ?
C31D Si2 C34D C36D 45(2) . . . . ?
C21 Si2 C34D C35D 57.3(18) . . . . ?
C37 Si2 C34D C35D 175.2(14) . . . . ?
C31D Si2 C34D C35D -67.2(19) . . . . ?
C21 Si2B C37B C39B -54.9(7) . . . . ?
C34B Si2B C37B C39B -178.1(7) . . . . ?
C31B Si2B C37B C39B 65.2(7) . . . . ?
C21 Si2B C37B C38B 66.1(5) . . . . ?
C34B Si2B C37B C38B -57.0(5) . . . . ?
C31B Si2B C37B C38B -173.8(4) . . . . ?
