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#$Date: 2024-09-06 04:58:47 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/99/7159994.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_7159994
loop_
_publ_author_name
'Das, Sukanya'
'Datta, Tanmoy'
'Sk, Md Abbasuddin'
'Roy, Brindaban'
'Nandi, Raj K.'
_publ_section_title
;
 Isoxazole group directed Rh(III)-catalyzed alkynylation using TIPS-EBX.
;
_journal_issue                   34
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6922
_journal_page_last               6927
_journal_paper_doi               10.1039/d4ob00797b
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C38 H53 N O Si2'
_chemical_formula_sum            'C38 H53 N O Si2'
_chemical_formula_weight         595.99
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-13 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.124(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.157(4)
_cell_length_b                   13.818(3)
_cell_length_c                   17.350(3)
_cell_measurement_reflns_used    8150
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      19.035
_cell_measurement_theta_min      1.938
_cell_volume                     3836.9(14)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and ORTEP (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.876
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8150
_diffrn_reflns_point_group_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        19.035
_diffrn_reflns_theta_max         19.035
_diffrn_reflns_theta_min         1.938
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0591P)²+10.6351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.2086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1806
_reflns_number_total             2713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00797b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7159994.cif.'
_cod_original_cell_volume        3836.8(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7159994
_shelx_shelxl_version_number     2018/3
_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.
;
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
C1 C 0.5945(6) 0.5209(6) 0.1331(6) 0.060(2) Uani 1 1 d . . . . .
C2 C 0.5544(6) 0.5916(7) 0.0757(6) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.582011 0.618908 0.043617 0.086 Uiso 1 1 calc R U . . .
C3 C 0.4742(7) 0.6226(6) 0.0649(6) 0.068(3) Uani 1 1 d . . . . .
C4 C 0.4362(5) 0.5794(7) 0.1143(7) 0.071(3) Uani 1 1 d . . . . .
H4 H 0.382498 0.598914 0.108661 0.085 Uiso 1 1 calc R U . . .
C5 C 0.4747(7) 0.5087(7) 0.1716(6) 0.062(2) Uani 1 1 d . . . . .
C6 C 0.5560(6) 0.4782(6) 0.1830(5) 0.054(2) Uani 1 1 d . . . . .
C7 C 0.4315(5) 0.7007(6) 0.0041(5) 0.095(3) Uani 1 1 d . . . . .
H7A H 0.467398 0.721536 -0.024233 0.143 Uiso 1 1 calc R U . . .
H7B H 0.380326 0.675997 -0.035316 0.143 Uiso 1 1 calc R U . . .
H7C H 0.419388 0.754612 0.032880 0.143 Uiso 1 1 calc R U . . .
C8 C 0.6795(7) 0.4883(6) 0.1417(5) 0.066(3) Uani 1 1 d . . . . .
C9 C 0.7471(6) 0.4585(6) 0.1515(6) 0.076(3) Uani 1 1 d . . . . .
C10 C 0.8842(8) 0.4527(10) 0.0894(9) 0.155(6) Uani 1 1 d . . . . .
H10 H 0.888017 0.522842 0.098124 0.185 Uiso 1 1 calc R U . . .
C11 C 0.8232(11) 0.4425(12) 0.0059(9) 0.214(8) Uani 1 1 d . . . . .
H11A H 0.768923 0.460630 0.005135 0.322 Uiso 1 1 calc R U . . .
H11B H 0.838533 0.483799 -0.030893 0.322 Uiso 1 1 calc R U . . .
H11C H 0.821973 0.376498 -0.011736 0.322 Uiso 1 1 calc R U . . .
C12 C 0.9704(10) 0.4251(12) 0.0936(12) 0.260(10) Uani 1 1 d . . . . .
H12A H 1.009070 0.432452 0.149218 0.390 Uiso 1 1 calc R U . . .
H12B H 0.970253 0.358886 0.076652 0.390 Uiso 1 1 calc R U . . .
H12C H 0.986813 0.466187 0.057495 0.390 Uiso 1 1 calc R U . . .
C13 C 0.8373(7) 0.2728(7) 0.1681(8) 0.135(5) Uani 1 1 d . . . . .
H13 H 0.806737 0.259815 0.109309 0.162 Uiso 1 1 calc R U . . .
C14 C 0.7838(8) 0.2319(8) 0.2082(9) 0.179(6) Uani 1 1 d . . . . .
H14A H 0.733643 0.269726 0.194459 0.269 Uiso 1 1 calc R U . . .
H14B H 0.769645 0.166529 0.189789 0.269 Uiso 1 1 calc R U . . .
H14C H 0.812661 0.232473 0.267018 0.269 Uiso 1 1 calc R U . . .
C15 C 0.9186(8) 0.2164(8) 0.1870(9) 0.182(6) Uani 1 1 d . . . . .
H15A H 0.951657 0.246171 0.159159 0.273 Uiso 1 1 calc R U . . .
H15B H 0.949153 0.216835 0.245520 0.273 Uiso 1 1 calc R U . . .
H15C H 0.906137 0.150891 0.168291 0.273 Uiso 1 1 calc R U . . .
C16 C 0.9103(9) 0.4472(11) 0.2868(9) 0.182(6) Uani 1 1 d . U . . .
H16 H 0.881420 0.418997 0.320873 0.218 Uiso 1 1 calc R U . . .
C17 C 0.9060(9) 0.5523(10) 0.2928(11) 0.270(11) Uani 1 1 d . . . . .
H17A H 0.848701 0.572630 0.270568 0.404 Uiso 1 1 calc R U . . .
H17B H 0.930283 0.571473 0.349645 0.404 Uiso 1 1 calc R U . . .
H17C H 0.936273 0.581942 0.261979 0.404 Uiso 1 1 calc R U . . .
C18 C 0.9919(14) 0.4168(15) 0.3182(13) 0.328(12) Uani 1 1 d . U . . .
H18A H 0.993873 0.347609 0.313905 0.491 Uiso 1 1 calc R U . . .
H18B H 1.022497 0.445917 0.287543 0.491 Uiso 1 1 calc R U . . .
H18C H 1.016507 0.435448 0.375209 0.491 Uiso 1 1 calc R U . . .
C19 C 0.4317(6) 0.4690(7) 0.2227(7) 0.076(3) Uani 1 1 d . . . . .
C20 C 0.3948(6) 0.4345(7) 0.2648(6) 0.087(3) Uani 1 1 d . . . . .
C21 C 0.2438(8) 0.3300(12) 0.2588(10) 0.191(7) Uani 1 1 d . . . . .
H21 H 0.264981 0.279328 0.232007 0.229 Uiso 1 1 calc R U . . .
C22 C 0.1944(8) 0.3803(15) 0.1893(10) 0.260(11) Uani 1 1 d . . . . .
H22A H 0.229303 0.417244 0.167751 0.391 Uiso 1 1 calc R U . . .
H22B H 0.161698 0.335337 0.148139 0.391 Uiso 1 1 calc R U . . .
H22C H 0.157824 0.423126 0.203880 0.391 Uiso 1 1 calc R U . . .
C23 C 0.1978(8) 0.2657(12) 0.3025(10) 0.234(8) Uani 1 1 d . . . . .
H23A H 0.238086 0.234566 0.349470 0.351 Uiso 1 1 calc R U . . .
H23B H 0.161492 0.305247 0.320312 0.351 Uiso 1 1 calc R U . . .
H23C H 0.165366 0.217458 0.264571 0.351 Uiso 1 1 calc R U . . .
C24 C 0.3397(12) 0.4755(12) 0.4047(10) 0.214(8) Uani 1 1 d . . . . .
H24 H 0.398244 0.492020 0.435596 0.256 Uiso 1 1 calc R U . . .
C25 C 0.3023(12) 0.5638(13) 0.3704(10) 0.271(11) Uani 1 1 d . . . . .
H25A H 0.325104 0.585364 0.330323 0.407 Uiso 1 1 calc R U . . .
H25B H 0.243072 0.554913 0.344103 0.407 Uiso 1 1 calc R U . . .
H25C H 0.313201 0.611369 0.413344 0.407 Uiso 1 1 calc R U . . .
C26 C 0.3074(15) 0.4332(13) 0.4710(11) 0.335(15) Uani 1 1 d . . . . .
H26A H 0.335576 0.373256 0.491592 0.502 Uiso 1 1 calc R U . . .
H26B H 0.318497 0.478304 0.515779 0.502 Uiso 1 1 calc R U . . .
H26C H 0.248368 0.421848 0.446539 0.502 Uiso 1 1 calc R U . . .
C27 C 0.4143(9) 0.2799(9) 0.3893(9) 0.139(5) Uani 1 1 d . . . . .
H27 H 0.388314 0.251159 0.425826 0.167 Uiso 1 1 calc R U . . .
C28 C 0.4208(9) 0.1990(10) 0.3292(10) 0.200(7) Uani 1 1 d . . . . .
H28A H 0.365687 0.177750 0.295670 0.301 Uiso 1 1 calc R U . . .
H28B H 0.448602 0.224151 0.294415 0.301 Uiso 1 1 calc R U . . .
H28C H 0.451958 0.145433 0.360605 0.301 Uiso 1 1 calc R U . . .
C29 C 0.5009(9) 0.3151(12) 0.4435(9) 0.212(8) Uani 1 1 d . . . . .
H29A H 0.495713 0.364815 0.480008 0.318 Uiso 1 1 calc R U . . .
H29B H 0.532486 0.262052 0.475358 0.318 Uiso 1 1 calc R U . . .
H29C H 0.529130 0.340771 0.409168 0.318 Uiso 1 1 calc R U . . .
C30 C 0.5998(6) 0.4076(7) 0.2467(6) 0.056(2) Uani 1 1 d . . . . .
C31 C 0.6698(6) 0.4249(7) 0.3175(7) 0.067(3) Uani 1 1 d . . . . .
H31 H 0.697478 0.483547 0.333797 0.081 Uiso 1 1 calc R U . . .
C32 C 0.6888(6) 0.3414(8) 0.3565(6) 0.059(2) Uani 1 1 d . . . . .
C33 C 0.7527(7) 0.3079(8) 0.4335(7) 0.070(3) Uani 1 1 d . . . . .
C34 C 0.8179(9) 0.3672(8) 0.4735(8) 0.104(3) Uani 1 1 d . . . . .
H34 H 0.820808 0.427947 0.451689 0.124 Uiso 1 1 calc R U . . .
C35 C 0.8801(8) 0.3388(11) 0.5463(10) 0.125(4) Uani 1 1 d . . . . .
H35 H 0.924820 0.379941 0.572094 0.150 Uiso 1 1 calc R U . . .
C36 C 0.8763(8) 0.2498(13) 0.5807(7) 0.106(4) Uani 1 1 d . . . . .
H36 H 0.917144 0.230837 0.630255 0.127 Uiso 1 1 calc R U . . .
C37 C 0.8121(9) 0.1914(9) 0.5410(9) 0.107(4) Uani 1 1 d . . . . .
H37 H 0.809383 0.130819 0.563209 0.128 Uiso 1 1 calc R U . . .
C38 C 0.7508(6) 0.2177(8) 0.4691(7) 0.089(3) Uani 1 1 d . . . . .
H38 H 0.707170 0.175187 0.443395 0.107 Uiso 1 1 calc R U . . .
N1 N 0.5770(4) 0.3181(6) 0.2425(5) 0.083(2) Uani 1 1 d . . . . .
O1 O 0.6339(4) 0.2731(4) 0.3131(5) 0.0816(19) Uani 1 1 d . . . . .
Si1 Si 0.85002(15) 0.40786(18) 0.17249(17) 0.0824(10) Uani 1 1 d . . . . .
Si2 Si 0.3444(2) 0.3788(2) 0.33025(19) 0.1047(11) Uani 1 1 d . . . . .
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
C2 C1 C6 121.4(8) . . ?
C2 C1 C8 120.0(9) . . ?
C6 C1 C8 118.6(8) . . ?
C3 C2 C1 121.6(8) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 116.7(8) . . ?
C4 C3 C7 121.6(10) . . ?
C2 C3 C7 121.7(10) . . ?
C5 C4 C3 122.7(8) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 120.5(9) . . ?
C4 C5 C19 119.4(10) . . ?
C6 C5 C19 120.0(9) . . ?
C1 C6 C5 117.1(8) . . ?
C1 C6 C30 121.4(9) . . ?
C5 C6 C30 121.5(9) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C1 176.4(10) . . ?
C8 C9 Si1 176.0(9) . . ?
C11 C10 C12 111.4(14) . . ?
C11 C10 Si1 115.4(10) . . ?
C12 C10 Si1 117.4(10) . . ?
C11 C10 H10 103.5 . . ?
C12 C10 H10 103.5 . . ?
Si1 C10 H10 103.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 112.6(9) . . ?
C14 C13 Si1 116.8(9) . . ?
C15 C13 Si1 114.5(8) . . ?
C14 C13 H13 103.6 . . ?
C15 C13 H13 103.6 . . ?
Si1 C13 H13 103.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 110.3(15) . . ?
C18 C16 Si1 114.2(14) . . ?
C17 C16 Si1 109.1(11) . . ?
C18 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
Si1 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C5 179.0(11) . . ?
C19 C20 Si2 177.0(9) . . ?
C22 C21 C23 116.9(12) . . ?
C22 C21 Si2 122.1(12) . . ?
C23 C21 Si2 113.3(10) . . ?
C22 C21 H21 99.3 . . ?
C23 C21 H21 99.3 . . ?
Si2 C21 H21 99.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 114.2(14) . . ?
C25 C24 Si2 116.8(13) . . ?
C26 C24 Si2 110.8(12) . . ?
C25 C24 H24 104.5 . . ?
C26 C24 H24 104.5 . . ?
Si2 C24 H24 104.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 110.6(12) . . ?
C29 C27 Si2 113.3(10) . . ?
C28 C27 Si2 110.2(10) . . ?
C29 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
Si2 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 C31 111.2(8) . . ?
N1 C30 C6 122.2(9) . . ?
C31 C30 C6 126.6(9) . . ?
C32 C31 C30 106.1(8) . . ?
C32 C31 H31 127.0 . . ?
C30 C31 H31 127.0 . . ?
C31 C32 O1 109.3(8) . . ?
C31 C32 C33 135.3(11) . . ?
O1 C32 C33 115.4(10) . . ?
C34 C33 C38 117.2(10) . . ?
C34 C33 C32 118.9(11) . . ?
C38 C33 C32 123.9(11) . . ?
C33 C34 C35 121.2(11) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 120.4(11) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 118.2(11) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C36 C37 C38 122.1(11) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C33 120.8(10) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C30 N1 O1 105.8(7) . . ?
C32 O1 N1 107.6(6) . . ?
C9 Si1 C10 105.9(5) . . ?
C9 Si1 C13 106.6(4) . . ?
C10 Si1 C13 111.5(7) . . ?
C9 Si1 C16 102.6(5) . . ?
C10 Si1 C16 119.8(7) . . ?
C13 Si1 C16 109.3(6) . . ?
C20 Si2 C21 105.8(5) . . ?
C20 Si2 C27 107.2(5) . . ?
C21 Si2 C27 111.2(8) . . ?
C20 Si2 C24 105.9(6) . . ?
C21 Si2 C24 117.3(8) . . ?
C27 Si2 C24 108.8(7) . . ?
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
C1 C2 1.389(10) . ?
C1 C6 1.395(10) . ?
C1 C8 1.482(12) . ?
C2 C3 1.388(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(11) . ?
C3 C7 1.503(10) . ?
C4 C5 1.381(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(10) . ?
C5 C19 1.450(13) . ?
C6 C30 1.463(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.183(11) . ?
C9 Si1 1.811(10) . ?
C10 C11 1.456(16) . ?
C10 C12 1.504(15) . ?
C10 Si1 1.848(12) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.452(13) . ?
C13 C15 1.527(13) . ?
C13 Si1 1.878(10) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.373(19) . ?
C16 C17 1.459(16) . ?
C16 Si1 1.954(14) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.221(13) . ?
C20 Si2 1.828(12) . ?
C21 C22 1.384(16) . ?
C21 C23 1.556(15) . ?
C21 Si2 1.851(14) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.407(16) . ?
C24 C26 1.559(18) . ?
C24 Si2 1.881(14) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.524(16) . ?
C27 C28 1.559(16) . ?
C27 Si2 1.863(11) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N1 1.292(9) . ?
C30 C31 1.394(10) . ?
C31 C32 1.319(10) . ?
C31 H31 0.9300 . ?
C32 O1 1.354(9) . ?
C32 C33 1.464(12) . ?
C33 C34 1.359(12) . ?
C33 C38 1.396(12) . ?
C34 C35 1.384(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.338(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.359(12) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
N1 O1 1.406(8) . ?
