#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:57:45 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302541 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575220.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_1575220
loop_
_publ_author_name
'Stoess, Lennart'
'Greb, Lutz'
_publ_section_title
;
 What distinguishes the strength and the effect of a Lewis base: insights
 with a strong chromogenic silicon Lewis acid.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15387
_journal_page_last               15395
_journal_paper_doi               10.1039/d5sc03200h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C56 H54 N2 O6 Si '
_chemical_formula_sum            'C56 H54 N2 O6 Si'
_chemical_formula_weight         879.10
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V137 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-11-15 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                106.669(2)
_cell_angle_beta                 93.269(2)
_cell_angle_gamma                90.445(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9542(5)
_cell_length_b                   14.7938(8)
_cell_length_c                   20.8352(11)
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5505
_cell_measurement_theta_min      2.279
_cell_volume                     2638.8(2)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-15 and APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            225081
_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         30.648
_diffrn_reflns_theta_min         1.989
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       plate
_exptl_crystal_F_000             932
_exptl_crystal_recrystallization_method
'Vapor diffusion of n-pentane into DCM solution at room temperature.'
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         16236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0613
_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)+(0.0659P)²+3.4912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13790
_reflns_number_total             16236
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03200h2.cif
_cod_data_source_block           mo_lst256_a_sq
_cod_depositor_comments
'Adding full bibliography for 1575220--1575222.cif.'
_cod_database_code               1575220
_shelx_shelxl_version_number     2019/1
_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.
;
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.09782(5) 0.64179(3) 0.27055(2) 0.01131(9) Uani 1 1 d . . . . .
O1 O 0.01251(14) 0.54701(8) 0.21899(6) 0.0150(2) Uani 1 1 d . . . . .
N1 N 0.19697(16) 0.66832(9) 0.20972(7) 0.0127(2) Uani 1 1 d . . . . .
C1 C 0.2570(2) 0.39445(13) -0.07924(9) 0.0192(3) Uani 1 1 d . . . . .
O2 O 0.3691(2) 0.54638(11) -0.03299(7) 0.0304(3) Uani 1 1 d . . . . .
N2 N 0.18692(16) 0.62430(9) 0.34091(7) 0.0119(2) Uani 1 1 d . . . . .
C2 C 0.1525(2) 0.32776(13) -0.07211(9) 0.0191(3) Uani 1 1 d . . . . .
O3 O -0.03491(18) 0.28962(10) -0.00793(7) 0.0278(3) Uani 1 1 d . . . . .
C3 C 0.1289(2) 0.24303(14) -0.12353(10) 0.0244(4) Uani 1 1 d . . . . .
H3 H 0.057710 0.197410 -0.119381 0.029 Uiso 1 1 calc R U . . .
O4 O -0.00191(14) 0.73064(8) 0.31191(6) 0.0141(2) Uani 1 1 d . . . . .
C4 C 0.2096(2) 0.22586(16) -0.18043(11) 0.0296(4) Uani 1 1 d . . . . .
H4 H 0.194398 0.167968 -0.214926 0.036 Uiso 1 1 calc R U . . .
O5 O -0.14384(15) 0.96609(9) 0.52874(7) 0.0186(2) Uani 1 1 d . . . . .
C5 C 0.3125(2) 0.29242(16) -0.18746(10) 0.0287(4) Uani 1 1 d . . . . .
H5 H 0.366813 0.280077 -0.226786 0.034 Uiso 1 1 calc R U . . .
O6 O 0.26968(17) 0.74597(9) 0.60180(7) 0.0223(3) Uani 1 1 d . . . . .
C6 C 0.3362(2) 0.37716(14) -0.13715(10) 0.0239(4) Uani 1 1 d . . . . .
H6 H 0.405939 0.423026 -0.142163 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2856(2) 0.48523(13) -0.02545(9) 0.0193(3) Uani 1 1 d . . . . .
C8 C 0.2091(2) 0.49789(12) 0.03784(8) 0.0160(3) Uani 1 1 d . . . . .
C9 C 0.1023(2) 0.43167(12) 0.04457(9) 0.0161(3) Uani 1 1 d . . . . .
C10 C 0.0642(2) 0.34520(13) -0.01126(9) 0.0198(3) Uani 1 1 d . . . . .
C11 C 0.24699(19) 0.57936(12) 0.09063(8) 0.0156(3) Uani 1 1 d . . . . .
H11 H 0.320298 0.623306 0.085769 0.019 Uiso 1 1 calc R U . . .
C12 C 0.17582(19) 0.59458(11) 0.14985(8) 0.0133(3) Uani 1 1 d . . . . .
C13 C 0.06935(19) 0.52684(11) 0.15639(8) 0.0139(3) Uani 1 1 d . . . . .
C14 C 0.0312(2) 0.44655(12) 0.10490(9) 0.0169(3) Uani 1 1 d . . . . .
H14 H -0.041352 0.402421 0.110129 0.020 Uiso 1 1 calc R U . . .
C15 C 0.27989(18) 0.75371(11) 0.21744(8) 0.0125(3) Uani 1 1 d . . . . .
C16 C 0.28935(19) 0.79396(11) 0.16495(8) 0.0135(3) Uani 1 1 d . . . . .
H16 H 0.237774 0.765097 0.122796 0.016 Uiso 1 1 calc R U . . .
C17 C 0.37492(19) 0.87702(11) 0.17427(8) 0.0144(3) Uani 1 1 d . . . . .
C18 C 0.44211(19) 0.92058(11) 0.23782(8) 0.0143(3) Uani 1 1 d . . . . .
H18 H 0.499670 0.977114 0.244556 0.017 Uiso 1 1 calc R U . . .
C19 C 0.42745(18) 0.88362(11) 0.29215(8) 0.0126(3) Uani 1 1 d . . . . .
C20 C 0.34807(18) 0.79851(11) 0.28076(8) 0.0129(3) Uani 1 1 d . . . . .
H20 H 0.340236 0.770742 0.316315 0.015 Uiso 1 1 calc R U . . .
C21 C 0.03773(18) 0.75381(11) 0.37994(8) 0.0118(3) Uani 1 1 d . . . . .
C22 C 0.14436(18) 0.69375(10) 0.39770(8) 0.0114(3) Uani 1 1 d . . . . .
C23 C 0.3868(2) 0.91882(13) 0.11542(9) 0.0201(3) Uani 1 1 d . . . . .
C24 C 0.4071(4) 0.84061(17) 0.05046(10) 0.0385(6) Uani 1 1 d . . . . .
H24A H 0.412712 0.868310 0.013184 0.058 Uiso 1 1 calc R U . . .
H24B H 0.321851 0.795861 0.041459 0.058 Uiso 1 1 calc R U . . .
H24C H 0.499651 0.807510 0.055086 0.058 Uiso 1 1 calc R U . . .
C25 C 0.50837(19) 0.93261(11) 0.36039(8) 0.0134(3) Uani 1 1 d . . . . .
C26 C 0.4641(2) 0.88986(13) 0.41581(9) 0.0215(4) Uani 1 1 d . . . . .
H26A H 0.355755 0.894186 0.420024 0.032 Uiso 1 1 calc R U . . .
H26B H 0.516182 0.924637 0.458521 0.032 Uiso 1 1 calc R U . . .
H26C H 0.492096 0.823475 0.404254 0.032 Uiso 1 1 calc R U . . .
C27 C -0.02158(18) 0.82703(11) 0.42685(8) 0.0130(3) Uani 1 1 d . . . . .
H27 H -0.091367 0.867514 0.413821 0.016 Uiso 1 1 calc R U . . .
C28 C 0.02311(18) 0.84081(11) 0.49451(8) 0.0120(3) Uani 1 1 d . . . . .
C29 C 0.12836(18) 0.78178(11) 0.51324(8) 0.0116(3) Uani 1 1 d . . . . .
C30 C 0.19051(18) 0.70806(11) 0.46464(8) 0.0122(3) Uani 1 1 d . . . . .
H30 H 0.262801 0.668677 0.477295 0.015 Uiso 1 1 calc R U . . .
C31 C 0.29238(18) 0.55387(11) 0.34595(8) 0.0115(3) Uani 1 1 d . . . . .
C32 C 0.43854(18) 0.58093(11) 0.37176(8) 0.0130(3) Uani 1 1 d . . . . .
H32 H 0.468492 0.645707 0.384789 0.016 Uiso 1 1 calc R U . . .
C33 C 0.54038(18) 0.51310(11) 0.37843(8) 0.0124(3) Uani 1 1 d . . . . .
C34 C 0.49190(19) 0.41802(11) 0.35773(8) 0.0143(3) Uani 1 1 d . . . . .
H34 H 0.560173 0.371159 0.362428 0.017 Uiso 1 1 calc R U . . .
C35 C 0.34721(19) 0.38991(11) 0.33054(9) 0.0147(3) Uani 1 1 d . . . . .
C36 C 0.24654(18) 0.45945(11) 0.32527(8) 0.0134(3) Uani 1 1 d . . . . .
H36 H 0.146872 0.442222 0.307564 0.016 Uiso 1 1 calc R U . . .
C37 C 0.2415(3) 0.9708(2) 0.10821(15) 0.0437(6) Uani 1 1 d . . . . .
H37A H 0.248797 1.000758 0.072182 0.065 Uiso 1 1 calc R U . . .
H37B H 0.226390 1.019138 0.150509 0.065 Uiso 1 1 calc R U . . .
H37C H 0.156781 0.925542 0.097331 0.065 Uiso 1 1 calc R U . . .
C38 C 0.5184(3) 0.98916(16) 0.12658(11) 0.0314(5) Uani 1 1 d . . . . .
H38A H 0.522526 1.013586 0.087674 0.047 Uiso 1 1 calc R U . . .
H38B H 0.611816 0.957453 0.132284 0.047 Uiso 1 1 calc R U . . .
H38C H 0.505242 1.041533 0.166944 0.047 Uiso 1 1 calc R U . . .
C39 C 0.4759(2) 1.03873(11) 0.38262(9) 0.0170(3) Uani 1 1 d . . . . .
H39A H 0.503483 1.067175 0.347752 0.026 Uiso 1 1 calc R U . . .
H39B H 0.534376 1.069250 0.424582 0.026 Uiso 1 1 calc R U . . .
H39C H 0.369005 1.047321 0.389681 0.026 Uiso 1 1 calc R U . . .
C40 C 0.6766(2) 0.92108(13) 0.35270(10) 0.0207(3) Uani 1 1 d . . . . .
H40A H 0.699278 0.853792 0.338998 0.031 Uiso 1 1 calc R U . . .
H40B H 0.731022 0.952139 0.395654 0.031 Uiso 1 1 calc R U . . .
H40C H 0.707334 0.949937 0.318501 0.031 Uiso 1 1 calc R U . . .
C41 C -0.04772(18) 0.91734(11) 0.54517(8) 0.0134(3) Uani 1 1 d . . . . .
C42 C 0.00036(18) 0.93177(11) 0.61701(8) 0.0135(3) Uani 1 1 d . . . . .
C43 C 0.10551(19) 0.87304(11) 0.63622(8) 0.0137(3) Uani 1 1 d . . . . .
C44 C 0.17575(19) 0.79596(11) 0.58502(8) 0.0143(3) Uani 1 1 d . . . . .
C45 C 0.70078(19) 0.53895(12) 0.40798(9) 0.0173(3) Uani 1 1 d . . . . .
C46 C 0.7319(2) 0.64592(14) 0.42871(12) 0.0267(4) Uani 1 1 d . . . . .
H46A H 0.716599 0.669279 0.389369 0.040 Uiso 1 1 calc R U . . .
H46B H 0.835408 0.659473 0.447199 0.040 Uiso 1 1 calc R U . . .
H46C H 0.663417 0.677299 0.462795 0.040 Uiso 1 1 calc R U . . .
C47 C 0.2980(2) 0.28547(12) 0.31103(10) 0.0198(3) Uani 1 1 d . . . . .
C48 C 0.4186(2) 0.22191(13) 0.27329(11) 0.0240(4) Uani 1 1 d . . . . .
H48A H 0.385930 0.155648 0.263037 0.036 Uiso 1 1 calc R U . . .
H48B H 0.512320 0.232285 0.301339 0.036 Uiso 1 1 calc R U . . .
H48C H 0.434442 0.237242 0.231404 0.036 Uiso 1 1 calc R U . . .
C49 C -0.0622(2) 1.00435(12) 0.66589(9) 0.0165(3) Uani 1 1 d . . . . .
H49 H -0.132074 1.044867 0.652959 0.020 Uiso 1 1 calc R U . . .
C50 C -0.0224(2) 1.01729(13) 0.73334(9) 0.0202(3) Uani 1 1 d . . . . .
H50 H -0.066197 1.066112 0.766528 0.024 Uiso 1 1 calc R U . . .
C51 C 0.0818(2) 0.95885(14) 0.75257(9) 0.0216(3) Uani 1 1 d . . . . .
H51 H 0.108895 0.967970 0.798781 0.026 Uiso 1 1 calc R U . . .
C52 C 0.1460(2) 0.88726(13) 0.70410(9) 0.0191(3) Uani 1 1 d . . . . .
H52 H 0.217605 0.847918 0.717261 0.023 Uiso 1 1 calc R U . . .
C53 C 0.8113(2) 0.49133(19) 0.35541(13) 0.0366(5) Uani 1 1 d . . . . .
H53A H 0.796149 0.422676 0.343213 0.055 Uiso 1 1 calc R U . . .
H53B H 0.913986 0.508122 0.374162 0.055 Uiso 1 1 calc R U . . .
H53C H 0.794003 0.512865 0.315349 0.055 Uiso 1 1 calc R U . . .
C54 C 0.7271(2) 0.50438(14) 0.47042(11) 0.0256(4) Uani 1 1 d . . . . .
H54A H 0.711060 0.435772 0.457896 0.038 Uiso 1 1 calc R U . . .
H54B H 0.657003 0.534808 0.504034 0.038 Uiso 1 1 calc R U . . .
H54C H 0.829960 0.520502 0.489190 0.038 Uiso 1 1 calc R U . . .
C55 C 0.2724(3) 0.25909(14) 0.37580(12) 0.0313(5) Uani 1 1 d . . . . .
H55A H 0.240185 0.192628 0.364479 0.047 Uiso 1 1 calc R U . . .
H55B H 0.194931 0.298868 0.400163 0.047 Uiso 1 1 calc R U . . .
H55C H 0.365826 0.268951 0.404069 0.047 Uiso 1 1 calc R U . . .
C56 C 0.1532(3) 0.26630(14) 0.26597(14) 0.0354(5) Uani 1 1 d . . . . .
H56A H 0.166878 0.286970 0.225969 0.053 Uiso 1 1 calc R U . . .
H56B H 0.071669 0.301121 0.290692 0.053 Uiso 1 1 calc R U . . .
H56C H 0.128488 0.198556 0.252425 0.053 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O4 Si1 O1 119.78(7) . . ?
O4 Si1 N2 95.11(6) . . ?
O1 Si1 N2 114.88(7) . . ?
O4 Si1 N1 112.87(7) . . ?
O1 Si1 N1 94.94(6) . . ?
N2 Si1 N1 121.21(7) . . ?
C13 O1 Si1 110.34(10) . . ?
C12 N1 C15 125.26(14) . . ?
C12 N1 Si1 109.00(11) . . ?
C15 N1 Si1 125.64(11) . . ?
C6 C1 C2 120.40(17) . . ?
C6 C1 C7 118.78(17) . . ?
C2 C1 C7 120.81(16) . . ?
C22 N2 C31 121.72(13) . . ?
C22 N2 Si1 109.24(10) . . ?
C31 N2 Si1 129.02(11) . . ?
C1 C2 C3 119.30(17) . . ?
C1 C2 C10 121.52(15) . . ?
C3 C2 C10 119.17(17) . . ?
C4 C3 C2 119.91(19) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C21 O4 Si1 110.23(10) . . ?
C3 C4 C5 120.59(18) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.20(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.59(19) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
O2 C7 C8 121.36(16) . . ?
O2 C7 C1 121.30(17) . . ?
C8 C7 C1 117.34(16) . . ?
C11 C8 C9 121.23(16) . . ?
C11 C8 C7 117.17(15) . . ?
C9 C8 C7 121.59(15) . . ?
C14 C9 C8 119.94(15) . . ?
C14 C9 C10 119.22(16) . . ?
C8 C9 C10 120.83(16) . . ?
O3 C10 C9 121.80(17) . . ?
O3 C10 C2 120.81(16) . . ?
C9 C10 C2 117.39(16) . . ?
C12 C11 C8 118.85(15) . . ?
C12 C11 H11 120.6 . . ?
C8 C11 H11 120.6 . . ?
C11 C12 N1 129.49(15) . . ?
C11 C12 C13 119.48(14) . . ?
N1 C12 C13 110.96(14) . . ?
C14 C13 O1 123.64(15) . . ?
C14 C13 C12 122.18(15) . . ?
O1 C13 C12 114.15(14) . . ?
C13 C14 C9 118.30(15) . . ?
C13 C14 H14 120.9 . . ?
C9 C14 H14 120.9 . . ?
C16 C15 C20 120.41(14) . . ?
C16 C15 N1 121.93(14) . . ?
C20 C15 N1 117.62(14) . . ?
C15 C16 C17 120.08(15) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 118.51(15) . . ?
C18 C17 C23 122.22(15) . . ?
C16 C17 C23 119.24(15) . . ?
C17 C18 C19 122.12(15) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 118.22(14) . . ?
C20 C19 C25 121.70(14) . . ?
C18 C19 C25 119.90(14) . . ?
C19 C20 C15 120.50(15) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C27 C21 O4 123.81(14) . . ?
C27 C21 C22 122.08(14) . . ?
O4 C21 C22 114.10(13) . . ?
C30 C22 N2 129.18(14) . . ?
C30 C22 C21 119.71(14) . . ?
N2 C22 C21 111.11(14) . . ?
C38 C23 C24 108.12(18) . . ?
C38 C23 C17 112.17(15) . . ?
C24 C23 C17 110.44(16) . . ?
C38 C23 C37 108.44(19) . . ?
C24 C23 C37 109.5(2) . . ?
C17 C23 C37 108.13(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C40 C25 C19 107.86(14) . . ?
C40 C25 C26 108.45(15) . . ?
C19 C25 C26 112.56(13) . . ?
C40 C25 C39 108.49(14) . . ?
C19 C25 C39 110.99(13) . . ?
C26 C25 C39 108.39(14) . . ?
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 . . ?
C21 C27 C28 118.34(14) . . ?
C21 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C27 C28 C29 120.47(14) . . ?
C27 C28 C41 117.86(14) . . ?
C29 C28 C41 121.64(14) . . ?
C30 C29 C28 120.70(14) . . ?
C30 C29 C44 118.66(14) . . ?
C28 C29 C44 120.65(14) . . ?
C22 C30 C29 118.68(14) . . ?
C22 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C36 C31 C32 121.12(14) . . ?
C36 C31 N2 119.09(14) . . ?
C32 C31 N2 119.79(14) . . ?
C33 C32 C31 120.08(14) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 118.06(15) . . ?
C32 C33 C45 122.30(14) . . ?
C34 C33 C45 119.64(14) . . ?
C35 C34 C33 122.40(15) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C35 C36 118.40(15) . . ?
C34 C35 C47 120.40(15) . . ?
C36 C35 C47 121.10(15) . . ?
C31 C36 C35 119.91(15) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C23 C37 H37A 109.5 . . ?
C23 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C23 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C38 H38A 109.5 . . ?
C23 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C23 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C39 H39A 109.5 . . ?
C25 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C25 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C40 H40A 109.5 . . ?
C25 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C25 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 C28 121.36(15) . . ?
O5 C41 C42 121.00(15) . . ?
C28 C41 C42 117.63(14) . . ?
C49 C42 C43 119.84(15) . . ?
C49 C42 C41 119.06(15) . . ?
C43 C42 C41 121.10(14) . . ?
C52 C43 C42 119.68(15) . . ?
C52 C43 C44 119.37(15) . . ?
C42 C43 C44 120.94(14) . . ?
O6 C44 C29 121.16(15) . . ?
O6 C44 C43 120.86(15) . . ?
C29 C44 C43 117.99(14) . . ?
C33 C45 C46 112.01(15) . . ?
C33 C45 C54 109.41(14) . . ?
C46 C45 C54 108.23(16) . . ?
C33 C45 C53 109.38(16) . . ?
C46 C45 C53 108.41(17) . . ?
C54 C45 C53 109.36(18) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C56 C47 C35 111.78(15) . . ?
C56 C47 C48 107.82(17) . . ?
C35 C47 C48 111.23(15) . . ?
C56 C47 C55 109.15(19) . . ?
C35 C47 C55 108.09(15) . . ?
C48 C47 C55 108.72(16) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C42 120.04(17) . . ?
C50 C49 H49 120.0 . . ?
C42 C49 H49 120.0 . . ?
C49 C50 C51 120.22(16) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 120.02(17) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C43 120.20(17) . . ?
C51 C52 H52 119.9 . . ?
C43 C52 H52 119.9 . . ?
C45 C53 H53A 109.5 . . ?
C45 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C45 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C45 C54 H54A 109.5 . . ?
C45 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C45 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C55 H55A 109.5 . . ?
C47 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C47 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47 C56 H56A 109.5 . . ?
C47 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C47 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
Si1 O4 1.6505(13) . ?
Si1 O1 1.6520(13) . ?
Si1 N2 1.7147(14) . ?
Si1 N1 1.7195(15) . ?
O1 C13 1.380(2) . ?
N1 C12 1.404(2) . ?
N1 C15 1.424(2) . ?
C1 C6 1.396(3) . ?
C1 C2 1.399(3) . ?
C1 C7 1.491(2) . ?
O2 C7 1.219(2) . ?
N2 C22 1.400(2) . ?
N2 C31 1.434(2) . ?
C2 C3 1.401(2) . ?
C2 C10 1.493(3) . ?
O3 C10 1.223(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
O4 C21 1.3836(19) . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
O5 C41 1.223(2) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
O6 C44 1.225(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.485(2) . ?
C8 C11 1.403(2) . ?
C8 C9 1.405(2) . ?
C9 C14 1.403(2) . ?
C9 C10 1.483(2) . ?
C11 C12 1.383(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.418(2) . ?
C13 C14 1.378(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 C20 1.397(2) . ?
C16 C17 1.402(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(2) . ?
C17 C23 1.532(2) . ?
C18 C19 1.403(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(2) . ?
C19 C25 1.535(2) . ?
C20 H20 0.9500 . ?
C21 C27 1.368(2) . ?
C21 C22 1.414(2) . ?
C22 C30 1.387(2) . ?
C23 C38 1.528(3) . ?
C23 C24 1.528(3) . ?
C23 C37 1.538(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C40 1.530(2) . ?
C25 C26 1.535(2) . ?
C25 C39 1.539(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.399(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.403(2) . ?
C28 C41 1.483(2) . ?
C29 C30 1.402(2) . ?
C29 C44 1.486(2) . ?
C30 H30 0.9500 . ?
C31 C36 1.390(2) . ?
C31 C32 1.397(2) . ?
C32 C33 1.392(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.405(2) . ?
C33 C45 1.531(2) . ?
C34 C35 1.395(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(2) . ?
C35 C47 1.535(2) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.487(2) . ?
C42 C49 1.397(2) . ?
C42 C43 1.404(2) . ?
C43 C52 1.395(2) . ?
C43 C44 1.491(2) . ?
C45 C46 1.535(3) . ?
C45 C54 1.536(3) . ?
C45 C53 1.538(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C56 1.531(3) . ?
C47 C48 1.535(3) . ?
C47 C55 1.537(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.388(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
O4 Si1 O1 C13 126.83(11) . . . . ?
N2 Si1 O1 C13 -120.93(11) . . . . ?
N1 Si1 O1 C13 6.90(12) . . . . ?
O4 Si1 N1 C12 -132.61(11) . . . . ?
O1 Si1 N1 C12 -7.33(12) . . . . ?
N2 Si1 N1 C12 115.76(12) . . . . ?
O4 Si1 N1 C15 43.91(15) . . . . ?
O1 Si1 N1 C15 169.18(14) . . . . ?
N2 Si1 N1 C15 -67.72(16) . . . . ?
O4 Si1 N2 C22 -3.90(12) . . . . ?
O1 Si1 N2 C22 -130.13(11) . . . . ?
N1 Si1 N2 C22 116.80(11) . . . . ?
O4 Si1 N2 C31 177.62(14) . . . . ?
O1 Si1 N2 C31 51.38(16) . . . . ?
N1 Si1 N2 C31 -61.69(16) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C7 C1 C2 C3 -179.73(18) . . . . ?
C6 C1 C2 C10 -178.85(18) . . . . ?
C7 C1 C2 C10 0.9(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C10 C2 C3 C4 179.8(2) . . . . ?
O1 Si1 O4 C21 126.86(11) . . . . ?
N2 Si1 O4 C21 4.33(11) . . . . ?
N1 Si1 O4 C21 -122.71(11) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C7 C1 C6 C5 179.19(19) . . . . ?
C6 C1 C7 O2 4.7(3) . . . . ?
C2 C1 C7 O2 -175.1(2) . . . . ?
C6 C1 C7 C8 -174.95(18) . . . . ?
C2 C1 C7 C8 5.3(3) . . . . ?
O2 C7 C8 C11 -5.5(3) . . . . ?
C1 C7 C8 C11 174.12(16) . . . . ?
O2 C7 C8 C9 174.00(19) . . . . ?
C1 C7 C8 C9 -6.4(3) . . . . ?
C11 C8 C9 C14 0.1(3) . . . . ?
C7 C8 C9 C14 -179.33(17) . . . . ?
C11 C8 C9 C10 -179.30(17) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C14 C9 C10 O3 5.1(3) . . . . ?
C8 C9 C10 O3 -175.44(19) . . . . ?
C14 C9 C10 C2 -174.45(17) . . . . ?
C8 C9 C10 C2 5.0(3) . . . . ?
C1 C2 C10 O3 174.31(19) . . . . ?
C3 C2 C10 O3 -5.0(3) . . . . ?
C1 C2 C10 C9 -6.1(3) . . . . ?
C3 C2 C10 C9 174.57(18) . . . . ?
C9 C8 C11 C12 -0.8(3) . . . . ?
C7 C8 C11 C12 178.67(16) . . . . ?
C8 C11 C12 N1 178.03(16) . . . . ?
C8 C11 C12 C13 1.5(3) . . . . ?
C15 N1 C12 C11 12.3(3) . . . . ?
Si1 N1 C12 C11 -171.12(16) . . . . ?
C15 N1 C12 C13 -170.85(15) . . . . ?
Si1 N1 C12 C13 5.68(17) . . . . ?
Si1 O1 C13 C14 173.12(14) . . . . ?
Si1 O1 C13 C12 -4.70(18) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
N1 C12 C13 C14 -178.66(16) . . . . ?
C11 C12 C13 O1 176.36(15) . . . . ?
N1 C12 C13 O1 -0.8(2) . . . . ?
O1 C13 C14 C9 -176.86(16) . . . . ?
C12 C13 C14 C9 0.8(3) . . . . ?
C8 C9 C14 C13 -0.1(3) . . . . ?
C10 C9 C14 C13 179.32(16) . . . . ?
C12 N1 C15 C16 31.0(2) . . . . ?
Si1 N1 C15 C16 -144.99(14) . . . . ?
C12 N1 C15 C20 -151.33(16) . . . . ?
Si1 N1 C15 C20 32.7(2) . . . . ?
C20 C15 C16 C17 3.8(2) . . . . ?
N1 C15 C16 C17 -178.60(15) . . . . ?
C15 C16 C17 C18 -3.7(2) . . . . ?
C15 C16 C17 C23 178.56(16) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C23 C17 C18 C19 178.12(16) . . . . ?
C17 C18 C19 C20 2.7(2) . . . . ?
C17 C18 C19 C25 177.86(15) . . . . ?
C18 C19 C20 C15 -2.7(2) . . . . ?
C25 C19 C20 C15 -177.70(15) . . . . ?
C16 C15 C20 C19 -0.5(2) . . . . ?
N1 C15 C20 C19 -178.26(15) . . . . ?
Si1 O4 C21 C27 177.42(13) . . . . ?
Si1 O4 C21 C22 -3.68(17) . . . . ?
C31 N2 C22 C30 0.0(3) . . . . ?
Si1 N2 C22 C30 -178.63(14) . . . . ?
C31 N2 C22 C21 -179.03(14) . . . . ?
Si1 N2 C22 C21 2.35(16) . . . . ?
C27 C21 C22 C30 0.6(2) . . . . ?
O4 C21 C22 C30 -178.35(14) . . . . ?
C27 C21 C22 N2 179.70(15) . . . . ?
O4 C21 C22 N2 0.78(19) . . . . ?
C18 C17 C23 C38 19.9(3) . . . . ?
C16 C17 C23 C38 -162.43(18) . . . . ?
C18 C17 C23 C24 140.6(2) . . . . ?
C16 C17 C23 C24 -41.7(2) . . . . ?
C18 C17 C23 C37 -99.6(2) . . . . ?
C16 C17 C23 C37 78.0(2) . . . . ?
C20 C19 C25 C40 107.41(18) . . . . ?
C18 C19 C25 C40 -67.56(19) . . . . ?
C20 C19 C25 C26 -12.2(2) . . . . ?
C18 C19 C25 C26 172.85(16) . . . . ?
C20 C19 C25 C39 -133.87(16) . . . . ?
C18 C19 C25 C39 51.2(2) . . . . ?
O4 C21 C27 C28 177.34(15) . . . . ?
C22 C21 C27 C28 -1.5(2) . . . . ?
C21 C27 C28 C29 1.2(2) . . . . ?
C21 C27 C28 C41 -176.93(14) . . . . ?
C27 C28 C29 C30 0.0(2) . . . . ?
C41 C28 C29 C30 178.04(15) . . . . ?
C27 C28 C29 C44 -179.80(15) . . . . ?
C41 C28 C29 C44 -1.7(2) . . . . ?
N2 C22 C30 C29 -178.32(15) . . . . ?
C21 C22 C30 C29 0.6(2) . . . . ?
C28 C29 C30 C22 -0.9(2) . . . . ?
C44 C29 C30 C22 178.89(15) . . . . ?
C22 N2 C31 C36 117.71(17) . . . . ?
Si1 N2 C31 C36 -64.0(2) . . . . ?
C22 N2 C31 C32 -61.9(2) . . . . ?
Si1 N2 C31 C32 116.40(16) . . . . ?
C36 C31 C32 C33 -1.3(2) . . . . ?
N2 C31 C32 C33 178.32(14) . . . . ?
C31 C32 C33 C34 0.8(2) . . . . ?
C31 C32 C33 C45 -178.49(15) . . . . ?
C32 C33 C34 C35 0.6(2) . . . . ?
C45 C33 C34 C35 179.90(16) . . . . ?
C33 C34 C35 C36 -1.5(3) . . . . ?
C33 C34 C35 C47 -177.79(16) . . . . ?
C32 C31 C36 C35 0.4(2) . . . . ?
N2 C31 C36 C35 -179.24(15) . . . . ?
C34 C35 C36 C31 1.0(2) . . . . ?
C47 C35 C36 C31 177.27(16) . . . . ?
C27 C28 C41 O5 1.1(2) . . . . ?
C29 C28 C41 O5 -176.98(16) . . . . ?
C27 C28 C41 C42 -179.91(14) . . . . ?
C29 C28 C41 C42 2.0(2) . . . . ?
O5 C41 C42 C49 -2.2(2) . . . . ?
C28 C41 C42 C49 178.86(15) . . . . ?
O5 C41 C42 C43 176.97(16) . . . . ?
C28 C41 C42 C43 -2.0(2) . . . . ?
C49 C42 C43 C52 0.4(2) . . . . ?
C41 C42 C43 C52 -178.71(16) . . . . ?
C49 C42 C43 C44 -179.08(15) . . . . ?
C41 C42 C43 C44 1.8(2) . . . . ?
C30 C29 C44 O6 1.6(2) . . . . ?
C28 C29 C44 O6 -178.57(16) . . . . ?
C30 C29 C44 C43 -178.37(14) . . . . ?
C28 C29 C44 C43 1.4(2) . . . . ?
C52 C43 C44 O6 -1.0(3) . . . . ?
C42 C43 C44 O6 178.54(17) . . . . ?
C52 C43 C44 C29 179.06(15) . . . . ?
C42 C43 C44 C29 -1.4(2) . . . . ?
C32 C33 C45 C46 0.3(2) . . . . ?
C34 C33 C45 C46 -179.00(16) . . . . ?
C32 C33 C45 C54 120.31(18) . . . . ?
C34 C33 C45 C54 -59.0(2) . . . . ?
C32 C33 C45 C53 -119.92(19) . . . . ?
C34 C33 C45 C53 60.8(2) . . . . ?
C34 C35 C47 C56 -164.95(19) . . . . ?
C36 C35 C47 C56 18.8(3) . . . . ?
C34 C35 C47 C48 -44.4(2) . . . . ?
C36 C35 C47 C48 139.41(17) . . . . ?
C34 C35 C47 C55 74.9(2) . . . . ?
C36 C35 C47 C55 -101.3(2) . . . . ?
C43 C42 C49 C50 -1.1(3) . . . . ?
C41 C42 C49 C50 178.06(16) . . . . ?
C42 C49 C50 C51 0.9(3) . . . . ?
C49 C50 C51 C52 -0.1(3) . . . . ?
C50 C51 C52 C43 -0.6(3) . . . . ?
C42 C43 C52 C51 0.4(3) . . . . ?
C44 C43 C52 C51 179.93(16) . . . . ?
