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#$Date: 2024-05-05 04:10:17 +0300 (Sun, 05 May 2024) $
#$Revision: 291543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132925.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_7132925
loop_
_publ_author_name
'Wakefield, 4th, Herbert'
'Melvin, Sophia J.'
'Jiang, Jennifer'
'Kevlishvili, Ilia'
'Siegler, Maxime A.'
'Craig, Stephen L.'
'Kulik, Heather J.'
'Klausen, Rebekka S.'
_publ_section_title
;
 Angle-strained sila-cycloalkynes.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4842
_journal_page_last               4845
_journal_paper_doi               10.1039/d4cc00439f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C37 H37 N3 Si3'
_chemical_formula_sum            'C37 H37 N3 Si3'
_chemical_formula_weight         607.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-23 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.5598(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.98096(8)
_cell_length_b                   26.6317(2)
_cell_length_c                   10.50266(7)
_cell_measurement_reflns_used    30340
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      71.9720
_cell_measurement_theta_min      3.2900
_cell_volume                     3629.48(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            42916
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.893
_diffrn_reflns_theta_min         3.319
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7099
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0297
_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)+(0.0418P)²+1.3927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6727
_reflns_number_total             7099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00439f2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7132924--7132926.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132925
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.574
_oxdiff_exptl_absorpt_empirical_full_max 1.584
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.82044(10) 0.30121(5) 0.22321(13) 0.0341(3) Uani 1 1 d . . . . .
H1 H 0.757210 0.316705 0.197970 0.041 Uiso 1 1 calc R U . . .
C2 C 0.88765(11) 0.32579(6) 0.30691(15) 0.0396(3) Uani 1 1 d . . . . .
H2 H 0.870623 0.358123 0.338251 0.047 Uiso 1 1 calc R U . . .
C3 C 0.98015(11) 0.30314(6) 0.34514(15) 0.0408(3) Uani 1 1 d . . . . .
H3 H 1.026164 0.319890 0.402764 0.049 Uiso 1 1 calc R U . . .
C4 C 1.00464(11) 0.25622(6) 0.29888(15) 0.0401(3) Uani 1 1 d . . . . .
H4 H 1.067575 0.240637 0.324977 0.048 Uiso 1 1 calc R U . . .
C5 C 0.93758(10) 0.23171(5) 0.21434(14) 0.0356(3) Uani 1 1 d . . . . .
H5 H 0.955115 0.199517 0.182557 0.043 Uiso 1 1 calc R U . . .
C6 C 0.84484(10) 0.25402(5) 0.17585(12) 0.0300(3) Uani 1 1 d . . . . .
C7 C 0.77221(10) 0.22699(5) 0.08411(12) 0.0312(3) Uani 1 1 d . . . . .
H7A H 0.778231 0.241761 -0.001862 0.037 Uiso 1 1 calc R U . . .
H7B H 0.792537 0.191228 0.079229 0.037 Uiso 1 1 calc R U . . .
C8 C 0.51969(9) 0.22574(4) 0.21621(11) 0.0219(2) Uani 1 1 d . . . . .
C9 C 0.62027(9) 0.20851(4) 0.22381(10) 0.0211(2) Uani 1 1 d . . . . .
C10 C 0.42950(9) 0.21544(4) 0.29743(11) 0.0224(2) Uani 1 1 d . . . . .
H10A H 0.377175 0.241822 0.280486 0.027 Uiso 1 1 calc R U . . .
H10B H 0.452423 0.218645 0.387742 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3254(3) 0.1410(2) 0.1053(3) 0.0261(3) Uani 0.676(7) 1 d D U P A 1
C12 C 0.3292(4) 0.09396(19) 0.0506(5) 0.0515(12) Uani 0.676(7) 1 d D U P A 1
H12 H 0.351967 0.066076 0.100255 0.062 Uiso 0.676(7) 1 calc R U P A 1
C13 C 0.3000(4) 0.08692(18) -0.0769(5) 0.0712(13) Uani 0.676(7) 1 d D U P A 1
H13 H 0.302869 0.054375 -0.113665 0.085 Uiso 0.676(7) 1 calc R U P A 1
C14 C 0.2668(3) 0.12754(18) -0.1502(5) 0.0586(11) Uani 0.676(7) 1 d D U P A 1
H14 H 0.247019 0.122803 -0.237082 0.070 Uiso 0.676(7) 1 calc R U P A 1
C15 C 0.2626(2) 0.17393(12) -0.0975(3) 0.0341(7) Uani 0.676(7) 1 d D U P A 1
H15 H 0.239940 0.201650 -0.147773 0.041 Uiso 0.676(7) 1 calc R U P A 1
C16 C 0.2913(2) 0.18125(12) 0.0295(3) 0.0291(6) Uani 0.676(7) 1 d D U P A 1
H16 H 0.287704 0.213936 0.065319 0.035 Uiso 0.676(7) 1 calc R U P A 1
C11' C 0.3265(5) 0.1387(5) 0.1053(6) 0.0261(3) Uani 0.324(7) 1 d D U P A 2
C12' C 0.3010(6) 0.0891(4) 0.0693(9) 0.0277(12) Uani 0.324(7) 1 d D U P A 2
H12' H 0.298877 0.064102 0.133758 0.033 Uiso 0.324(7) 1 calc R U P A 2
C13' C 0.2789(6) 0.0751(3) -0.0558(8) 0.0473(15) Uani 0.324(7) 1 d D U P A 2
H13' H 0.261677 0.041325 -0.076253 0.057 Uiso 0.324(7) 1 calc R U P A 2
C14' C 0.2823(7) 0.1112(3) -0.1500(9) 0.0535(18) Uani 0.324(7) 1 d D U P A 2
H14' H 0.268109 0.102037 -0.236108 0.064 Uiso 0.324(7) 1 calc R U P A 2
C15' C 0.3055(8) 0.1592(3) -0.1209(6) 0.0552(15) Uani 0.324(7) 1 d D U P A 2
H15' H 0.306782 0.183792 -0.186362 0.066 Uiso 0.324(7) 1 calc R U P A 2
C16' C 0.3278(7) 0.1731(3) 0.0062(7) 0.0397(14) Uani 0.324(7) 1 d D U P A 2
H16' H 0.344379 0.207106 0.024714 0.048 Uiso 0.324(7) 1 calc R U P A 2
C17 C 0.24551(9) 0.15375(4) 0.37374(12) 0.0244(2) Uani 1 1 d . . . . .
C18 C 0.24503(10) 0.17861(5) 0.49090(12) 0.0311(3) Uani 1 1 d . . . . .
H18 H 0.306033 0.194638 0.522096 0.037 Uiso 1 1 calc R U . . .
C19 C 0.15666(11) 0.18022(6) 0.56233(14) 0.0378(3) Uani 1 1 d . . . . .
H19 H 0.157503 0.197765 0.641108 0.045 Uiso 1 1 calc R U . . .
C20 C 0.06728(11) 0.15645(6) 0.51972(15) 0.0389(3) Uani 1 1 d . . . . .
H20 H 0.007035 0.157572 0.569018 0.047 Uiso 1 1 calc R U . . .
C21 C 0.06647(10) 0.13115(5) 0.40510(15) 0.0369(3) Uani 1 1 d . . . . .
H21 H 0.005669 0.114456 0.375731 0.044 Uiso 1 1 calc R U . . .
C22 C 0.15446(10) 0.12999(5) 0.33237(13) 0.0309(3) Uani 1 1 d . . . . .
H22 H 0.152682 0.112753 0.253148 0.037 Uiso 1 1 calc R U . . .
C23 C 0.49244(10) 0.10527(5) 0.53312(11) 0.0262(2) Uani 1 1 d . . . . .
H23A H 0.428144 0.096442 0.574500 0.039 Uiso 1 1 calc R U . . .
H23B H 0.506722 0.141080 0.545821 0.039 Uiso 1 1 calc R U . . .
H23C H 0.549197 0.085410 0.570427 0.039 Uiso 1 1 calc R U . . .
C24 C 0.43878(10) 0.02446(5) 0.33132(13) 0.0298(3) Uani 1 1 d . . . . .
H24A H 0.484445 0.002224 0.381289 0.045 Uiso 1 1 calc R U . . .
H24B H 0.443016 0.016090 0.240749 0.045 Uiso 1 1 calc R U . . .
H24C H 0.367695 0.020094 0.358443 0.045 Uiso 1 1 calc R U . . .
C25 C 0.73404(9) 0.06421(4) 0.37466(11) 0.0230(2) Uani 1 1 d . . . . .
C26 C 0.73107(10) 0.01173(5) 0.36373(12) 0.0301(3) Uani 1 1 d . . . . .
H26 H 0.686093 -0.003190 0.301708 0.036 Uiso 1 1 calc R U . . .
C27 C 0.79230(11) -0.01894(5) 0.44140(14) 0.0354(3) Uani 1 1 d . . . . .
H27 H 0.789529 -0.054373 0.431510 0.043 Uiso 1 1 calc R U . . .
C28 C 0.85741(10) 0.00220(6) 0.53329(14) 0.0376(3) Uani 1 1 d . . . . .
H28 H 0.899519 -0.018695 0.586360 0.045 Uiso 1 1 calc R U . . .
C29 C 0.86098(11) 0.05370(6) 0.54757(15) 0.0390(3) Uani 1 1 d . . . . .
H29 H 0.905009 0.068253 0.611188 0.047 Uiso 1 1 calc R U . . .
C30 C 0.80011(10) 0.08436(5) 0.46882(13) 0.0304(3) Uani 1 1 d . . . . .
H30 H 0.803545 0.119753 0.479315 0.037 Uiso 1 1 calc R U . . .
C31 C 0.65718(9) 0.09303(4) 0.10155(11) 0.0242(2) Uani 1 1 d . . . . .
C32 C 0.59272(11) 0.11746(6) 0.01181(12) 0.0352(3) Uani 1 1 d . . . . .
H32 H 0.539760 0.138922 0.040684 0.042 Uiso 1 1 calc R U . . .
C33 C 0.60451(11) 0.11101(6) -0.11841(13) 0.0392(3) Uani 1 1 d . . . . .
H33 H 0.560812 0.128456 -0.177407 0.047 Uiso 1 1 calc R U . . .
C34 C 0.68007(11) 0.07911(5) -0.16182(12) 0.0345(3) Uani 1 1 d . . . . .
H34 H 0.687820 0.074198 -0.250638 0.041 Uiso 1 1 calc R U . . .
C35 C 0.74344(13) 0.05472(6) -0.07620(14) 0.0428(4) Uani 1 1 d . . . . .
H35 H 0.795203 0.032749 -0.105874 0.051 Uiso 1 1 calc R U . . .
C36 C 0.73284(12) 0.06178(5) 0.05421(13) 0.0366(3) Uani 1 1 d . . . . .
H36 H 0.778359 0.044842 0.112092 0.044 Uiso 1 1 calc R U . . .
C37 C 0.67612(9) 0.17326(4) 0.31163(10) 0.0205(2) Uani 1 1 d . . . . .
H37A H 0.658296 0.181144 0.400473 0.025 Uiso 1 1 calc R U . . .
H37B H 0.751256 0.178251 0.303740 0.025 Uiso 1 1 calc R U . . .
N1 N 0.66533(8) 0.23025(4) 0.12263(10) 0.0260(2) Uani 1 1 d . . . . .
N2 N 0.59826(9) 0.25962(4) 0.05613(11) 0.0329(2) Uani 1 1 d . . . . .
N3 N 0.50965(8) 0.25675(4) 0.11341(10) 0.0287(2) Uani 1 1 d . . . . .
Si1 Si 0.36502(2) 0.15211(2) 0.27587(3) 0.01995(8) Uani 1 1 d D . . . .
Si2 Si 0.47944(2) 0.09155(2) 0.35720(3) 0.01958(8) Uani 1 1 d . . . . .
Si3 Si 0.64354(2) 0.10506(2) 0.27693(3) 0.01971(8) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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 120.53(13) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C1 C2 C3 120.06(14) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.70(14) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.24(13) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.45(14) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.02(13) . . ?
C1 C6 C7 120.92(12) . . ?
C5 C6 C7 120.06(13) . . ?
N1 C7 C6 112.11(10) . . ?
N1 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 C9 108.44(10) . . ?
N3 C8 C10 120.31(10) . . ?
C9 C8 C10 131.25(10) . . ?
N1 C9 C8 103.85(10) . . ?
N1 C9 C37 122.73(10) . . ?
C8 C9 C37 133.37(10) . . ?
C8 C10 Si1 116.51(8) . . ?
C8 C10 H10A 108.2 . . ?
Si1 C10 H10A 108.2 . . ?
C8 C10 H10B 108.2 . . ?
Si1 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C12 C11 C16 118.2(3) . . ?
C12 C11 Si1 122.0(4) . . ?
C16 C11 Si1 119.9(4) . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C16' C11' C12' 115.2(6) . . ?
C16' C11' Si1 125.5(8) . . ?
C12' C11' Si1 119.1(8) . . ?
C13' C12' C11' 123.0(7) . . ?
C13' C12' H12' 118.5 . . ?
C11' C12' H12' 118.5 . . ?
C14' C13' C12' 118.8(7) . . ?
C14' C13' H13' 120.6 . . ?
C12' C13' H13' 120.6 . . ?
C15' C14' C13' 120.6(8) . . ?
C15' C14' H14' 119.7 . . ?
C13' C14' H14' 119.7 . . ?
C14' C15' C16' 120.2(6) . . ?
C14' C15' H15' 119.9 . . ?
C16' C15' H15' 119.9 . . ?
C11' C16' C15' 122.1(6) . . ?
C11' C16' H16' 119.0 . . ?
C15' C16' H16' 119.0 . . ?
C18 C17 C22 117.63(12) . . ?
C18 C17 Si1 120.98(9) . . ?
C22 C17 Si1 121.40(10) . . ?
C19 C18 C17 120.93(13) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.56(13) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.44(13) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.20(13) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 121.23(13) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.07(11) . . ?
C30 C25 Si3 121.67(9) . . ?
C26 C25 Si3 121.01(9) . . ?
C27 C26 C25 121.59(13) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C26 119.92(13) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.84(12) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.08(13) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 121.49(12) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C36 C31 C32 116.86(11) . . ?
C36 C31 Si3 122.56(10) . . ?
C32 C31 Si3 120.53(9) . . ?
C33 C32 C31 121.57(13) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 119.84(13) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.62(12) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.61(13) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 121.48(13) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C9 C37 Si3 112.45(8) . . ?
C9 C37 H37A 109.1 . . ?
Si3 C37 H37A 109.1 . . ?
C9 C37 H37B 109.1 . . ?
Si3 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N2 N1 C9 111.50(10) . . ?
N2 N1 C7 119.72(10) . . ?
C9 N1 C7 128.72(10) . . ?
N3 N2 N1 106.82(9) . . ?
N2 N3 C8 109.38(10) . . ?
C11 Si1 C17 108.47(11) . . ?
C11' Si1 C17 108.8(2) . . ?
C11 Si1 C10 111.31(18) . . ?
C11' Si1 C10 112.9(4) . . ?
C17 Si1 C10 106.37(5) . . ?
C11 Si1 Si2 113.31(17) . . ?
C11' Si1 Si2 111.5(3) . . ?
C17 Si1 Si2 109.93(4) . . ?
C10 Si1 Si2 107.24(4) . . ?
C24 Si2 C23 110.05(6) . . ?
C24 Si2 Si1 115.44(4) . . ?
C23 Si2 Si1 105.26(4) . . ?
C24 Si2 Si3 110.40(4) . . ?
C23 Si2 Si3 105.37(4) . . ?
Si1 Si2 Si3 109.741(16) . . ?
C31 Si3 C25 111.15(5) . . ?
C31 Si3 C37 108.92(5) . . ?
C25 Si3 C37 108.39(5) . . ?
C31 Si3 Si2 115.92(4) . . ?
C25 Si3 Si2 105.97(4) . . ?
C37 Si3 Si2 106.16(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.386(2) . ?
C1 C6 1.391(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3926(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.5120(19) . ?
C7 N1 1.4582(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N3 1.3627(15) . ?
C8 C9 1.3843(16) . ?
C8 C10 1.4926(16) . ?
C9 N1 1.3567(15) . ?
C9 C37 1.4904(15) . ?
C10 Si1 1.8938(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.381(5) . ?
C11 C16 1.399(6) . ?
C11 Si1 1.873(3) . ?
C12 C13 1.394(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.356(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C11' C16' 1.387(10) . ?
C11' C12' 1.410(11) . ?
C11' Si1 1.882(7) . ?
C12' C13' 1.389(10) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.380(9) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.348(8) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.407(8) . ?
C15' H15' 0.9500 . ?
C16' H16' 0.9500 . ?
C17 C18 1.3974(18) . ?
C17 C22 1.3993(17) . ?
C17 Si1 1.8847(12) . ?
C18 C19 1.3883(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3916(19) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 Si2 1.8864(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si2 1.8808(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.3983(18) . ?
C25 C26 1.4027(17) . ?
C25 Si3 1.8845(12) . ?
C26 C27 1.3889(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3925(18) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.3897(18) . ?
C31 C32 1.4031(18) . ?
C31 Si3 1.8827(12) . ?
C32 C33 1.3910(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.366(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.3930(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 Si3 1.8980(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N1 N2 1.3508(14) . ?
N2 N3 1.3147(16) . ?
Si1 Si2 2.3382(4) . ?
Si2 Si3 2.3400(4) . ?
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
C6 C1 C2 C3 -0.5(2) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C2 C1 C6 C5 0.35(19) . . . . ?
C2 C1 C6 C7 -179.77(12) . . . . ?
C4 C5 C6 C1 0.07(19) . . . . ?
C4 C5 C6 C7 -179.81(12) . . . . ?
C1 C6 C7 N1 -43.77(16) . . . . ?
C5 C6 C7 N1 136.11(12) . . . . ?
N3 C8 C9 N1 -0.50(13) . . . . ?
C10 C8 C9 N1 178.98(12) . . . . ?
N3 C8 C9 C37 -178.15(12) . . . . ?
C10 C8 C9 C37 1.3(2) . . . . ?
N3 C8 C10 Si1 104.03(11) . . . . ?
C9 C8 C10 Si1 -75.40(15) . . . . ?
C16 C11 C12 C13 0.18(13) . . . . ?
Si1 C11 C12 C13 -179.5(3) . . . . ?
C11 C12 C13 C14 0.06(13) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
Si1 C11 C16 C15 179.3(2) . . . . ?
C16' C11' C12' C13' 0.11(14) . . . . ?
Si1 C11' C12' C13' -175.3(5) . . . . ?
C11' C12' C13' C14' 0.31(15) . . . . ?
C12' C13' C14' C15' -0.8(3) . . . . ?
C13' C14' C15' C16' 0.8(4) . . . . ?
C12' C11' C16' C15' -0.1(3) . . . . ?
Si1 C11' C16' C15' 174.9(6) . . . . ?
C14' C15' C16' C11' -0.3(4) . . . . ?
C22 C17 C18 C19 -0.98(19) . . . . ?
Si1 C17 C18 C19 179.36(10) . . . . ?
C17 C18 C19 C20 1.0(2) . . . . ?
C18 C19 C20 C21 -0.2(2) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C20 C21 C22 C17 0.7(2) . . . . ?
C18 C17 C22 C21 0.13(19) . . . . ?
Si1 C17 C22 C21 179.79(10) . . . . ?
C30 C25 C26 C27 -1.10(19) . . . . ?
Si3 C25 C26 C27 -175.47(10) . . . . ?
C25 C26 C27 C28 0.7(2) . . . . ?
C26 C27 C28 C29 0.2(2) . . . . ?
C27 C28 C29 C30 -0.7(2) . . . . ?
C28 C29 C30 C25 0.3(2) . . . . ?
C26 C25 C30 C29 0.55(19) . . . . ?
Si3 C25 C30 C29 174.88(11) . . . . ?
C36 C31 C32 C33 -0.5(2) . . . . ?
Si3 C31 C32 C33 176.92(12) . . . . ?
C31 C32 C33 C34 1.2(2) . . . . ?
C32 C33 C34 C35 -0.9(2) . . . . ?
C33 C34 C35 C36 -0.2(2) . . . . ?
C32 C31 C36 C35 -0.6(2) . . . . ?
Si3 C31 C36 C35 -177.94(12) . . . . ?
C34 C35 C36 C31 0.9(2) . . . . ?
N1 C9 C37 Si3 -101.14(11) . . . . ?
C8 C9 C37 Si3 76.14(15) . . . . ?
C8 C9 N1 N2 0.54(13) . . . . ?
C37 C9 N1 N2 178.51(10) . . . . ?
C8 C9 N1 C7 177.97(12) . . . . ?
C37 C9 N1 C7 -4.06(19) . . . . ?
C6 C7 N1 N2 108.04(13) . . . . ?
C6 C7 N1 C9 -69.21(16) . . . . ?
C9 N1 N2 N3 -0.38(14) . . . . ?
C7 N1 N2 N3 -178.07(11) . . . . ?
N1 N2 N3 C8 0.04(14) . . . . ?
C9 C8 N3 N2 0.29(14) . . . . ?
C10 C8 N3 N2 -179.25(10) . . . . ?
C12 C11 Si1 C17 -98.6(2) . . . . ?
C16 C11 Si1 C17 81.8(3) . . . . ?
C12 C11 Si1 C10 144.8(2) . . . . ?
C16 C11 Si1 C10 -34.9(3) . . . . ?
C12 C11 Si1 Si2 23.8(2) . . . . ?
C16 C11 Si1 Si2 -155.9(2) . . . . ?
C16' C11' Si1 C17 107.7(5) . . . . ?
C12' C11' Si1 C17 -77.4(4) . . . . ?
C16' C11' Si1 C10 -10.1(6) . . . . ?
C12' C11' Si1 C10 164.8(3) . . . . ?
C16' C11' Si1 Si2 -130.9(5) . . . . ?
C12' C11' Si1 Si2 44.0(4) . . . . ?
C18 C17 Si1 C11 -156.5(2) . . . . ?
C22 C17 Si1 C11 23.8(2) . . . . ?
C18 C17 Si1 C11' -158.5(4) . . . . ?
C22 C17 Si1 C11' 21.8(4) . . . . ?
C18 C17 Si1 C10 -36.67(11) . . . . ?
C22 C17 Si1 C10 143.68(10) . . . . ?
C18 C17 Si1 Si2 79.11(10) . . . . ?
C22 C17 Si1 Si2 -100.54(10) . . . . ?
C8 C10 Si1 C11 -54.78(16) . . . . ?
C8 C10 Si1 C11' -53.5(3) . . . . ?
C8 C10 Si1 C17 -172.75(8) . . . . ?
C8 C10 Si1 Si2 69.67(9) . . . . ?
C36 C31 Si3 C25 -6.36(13) . . . . ?
C32 C31 Si3 C25 176.38(10) . . . . ?
C36 C31 Si3 C37 112.99(12) . . . . ?
C32 C31 Si3 C37 -64.27(12) . . . . ?
C36 C31 Si3 Si2 -127.43(11) . . . . ?
C32 C31 Si3 Si2 55.31(11) . . . . ?
C30 C25 Si3 C31 128.63(10) . . . . ?
C26 C25 Si3 C31 -57.26(11) . . . . ?
C30 C25 Si3 C37 8.97(11) . . . . ?
C26 C25 Si3 C37 -176.92(10) . . . . ?
C30 C25 Si3 Si2 -104.62(10) . . . . ?
C26 C25 Si3 Si2 69.49(10) . . . . ?
C9 C37 Si3 C31 49.75(9) . . . . ?
C9 C37 Si3 C25 170.80(8) . . . . ?
C9 C37 Si3 Si2 -75.73(8) . . . . ?
