#------------------------------------------------------------------------------
#$Date: 2026-02-26 01:50:15 +0100 (Thu 26 de Feb de 2026) $
#$Revision: 304635 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/67/1576710.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_1576710
loop_
_publ_author_name
'Lončarić, Doroteja'
'Kaletová, Eva'
'Varga, Katarina Majerová'
'Hurtado, Carina Santos'
'Mašát, Milan'
'Císařová, Ivana'
'Kaleta, Jiří'
_publ_section_title
;
 Cucurbit[7]uril as a universal anchor for photoswitchable monolayers on
 gold.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              3991
_journal_page_last               3997
_journal_paper_doi               10.1039/d5sc09469k
_journal_volume                  17
_journal_year                    2026
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         '2(C26 H32 N Si), C2 H3 N, 2(Cl)'
_chemical_formula_sum            'C54 H67 Cl2 N3 Si2'
_chemical_formula_weight         885.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-06 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5011(4)
_cell_length_b                   36.2781(14)
_cell_length_c                   13.3571(4)
_cell_measurement_reflns_used    9248
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4619
_cell_measurement_theta_min      2.2456
_cell_volume                     5085.9(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0152
_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       -13
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            112258
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         1.894
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         11693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+2.8947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10426
_reflns_number_total             11693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc09469k3.cif
_cod_data_source_block           mo_dl011f1_kaleta
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576710
_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   0.956
_shelx_estimated_absorpt_t_max   0.982
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
Cl1 Cl 0.77479(3) 0.81081(2) 0.46505(2) 0.02411(8) Uani 1 1 d . . . . .
Cl2 Cl 1.23406(3) 0.81438(2) 0.93000(2) 0.02485(8) Uani 1 1 d . . . . .
C1A C 0.86389(12) 0.82500(3) 0.77798(9) 0.0188(2) Uani 1 1 d . . . . .
C2A C 0.73046(14) 0.83364(4) 0.73503(11) 0.0277(3) Uani 1 1 d . . . . .
H2AA H 0.666946 0.817702 0.767007 0.033 Uiso 1 1 calc R U . . .
H2AB H 0.726644 0.828772 0.662065 0.033 Uiso 1 1 calc R U . . .
C3A C 0.69993(15) 0.87452(4) 0.75504(12) 0.0327(3) Uani 1 1 d . . . . .
H3A H 0.613168 0.880480 0.726479 0.039 Uiso 1 1 calc R U . . .
C4A C 0.79876(19) 0.89853(4) 0.70505(13) 0.0424(4) Uani 1 1 d . . . . .
H4AA H 0.778718 0.924869 0.715864 0.051 Uiso 1 1 calc R U . . .
H4AB H 0.796353 0.893815 0.632008 0.051 Uiso 1 1 calc R U . . .
C5A C 0.93173(17) 0.88995(4) 0.74892(15) 0.0401(4) Uani 1 1 d . . . . .
H5A H 0.995712 0.906113 0.716640 0.048 Uiso 1 1 calc R U . . .
C6A C 0.93520(17) 0.89689(4) 0.86139(15) 0.0423(4) Uani 1 1 d . . . . .
H6AA H 1.021046 0.891115 0.889969 0.051 Uiso 1 1 calc R U . . .
H6AB H 0.917046 0.923180 0.874712 0.051 Uiso 1 1 calc R U . . .
C7A C 0.83668(16) 0.87288(4) 0.91030(11) 0.0330(3) Uani 1 1 d . . . . .
H7A H 0.839440 0.877599 0.984097 0.040 Uiso 1 1 calc R U . . .
C8A C 0.86843(16) 0.83211(4) 0.89123(10) 0.0287(3) Uani 1 1 d . . . . .
H8AA H 0.954390 0.826320 0.919561 0.034 Uiso 1 1 calc R U . . .
H8AB H 0.806004 0.816092 0.924220 0.034 Uiso 1 1 calc R U . . .
C9A C 0.70381(16) 0.88175(4) 0.86785(12) 0.0343(3) Uani 1 1 d . . . . .
H9AA H 0.683115 0.907899 0.880983 0.041 Uiso 1 1 calc R U . . .
H9AB H 0.639955 0.866149 0.900583 0.041 Uiso 1 1 calc R U . . .
C10A C 0.96288(15) 0.84920(4) 0.72766(12) 0.0313(3) Uani 1 1 d . . . . .
H10A H 0.960515 0.844671 0.654530 0.038 Uiso 1 1 calc R U . . .
H10B H 1.049352 0.843186 0.754549 0.038 Uiso 1 1 calc R U . . .
N11A N 0.89822(10) 0.78491(3) 0.75755(8) 0.0179(2) Uani 1 1 d . . . . .
C12A C 0.83812(12) 0.76564(4) 0.68389(10) 0.0211(2) Uani 1 1 d . . . . .
H12A H 0.771778 0.777120 0.645221 0.025 Uiso 1 1 calc R U . . .
C13A C 0.87044(13) 0.72976(4) 0.66331(10) 0.0220(3) Uani 1 1 d . . . . .
H13A H 0.827448 0.717048 0.610013 0.026 Uiso 1 1 calc R U . . .
C14A C 0.96596(12) 0.71180(3) 0.72003(9) 0.0184(2) Uani 1 1 d . . . . .
C15A C 1.02962(12) 0.73283(3) 0.79393(9) 0.0197(2) Uani 1 1 d . . . . .
H15A H 1.097253 0.722127 0.832921 0.024 Uiso 1 1 calc R U . . .
C16A C 0.99513(12) 0.76883(4) 0.81058(9) 0.0203(2) Uani 1 1 d . . . . .
H16A H 1.040362 0.782721 0.860433 0.024 Uiso 1 1 calc R U . . .
C17A C 0.99873(11) 0.67282(3) 0.70158(9) 0.0183(2) Uani 1 1 d . . . . .
C18A C 0.96703(13) 0.65609(4) 0.60973(10) 0.0236(3) Uani 1 1 d . . . . .
H18A H 0.924076 0.669901 0.558514 0.028 Uiso 1 1 calc R U . . .
C19A C 0.99785(13) 0.61956(4) 0.59299(10) 0.0251(3) Uani 1 1 d . . . . .
H19A H 0.976663 0.608572 0.530073 0.030 Uiso 1 1 calc R U . . .
C20A C 1.05996(12) 0.59865(4) 0.66789(10) 0.0219(3) Uani 1 1 d . . . . .
C21A C 1.08914(12) 0.61518(4) 0.76043(10) 0.0208(2) Uani 1 1 d . . . . .
H21A H 1.129152 0.601118 0.812549 0.025 Uiso 1 1 calc R U . . .
C22A C 1.06014(12) 0.65187(3) 0.77662(9) 0.0187(2) Uani 1 1 d . . . . .
H22A H 1.082148 0.662936 0.839276 0.022 Uiso 1 1 calc R U . . .
C23A C 1.09870(14) 0.56139(4) 0.64851(11) 0.0264(3) Uani 1 1 d . . . . .
C24A C 1.13673(15) 0.53087(4) 0.63120(12) 0.0321(3) Uani 1 1 d . . . . .
C26A C 1.0896(2) 0.44906(5) 0.62518(17) 0.0520(5) Uani 1 1 d . . . . .
H26A H 1.128365 0.425020 0.612312 0.078 Uiso 1 1 calc R U . . .
H26B H 1.016000 0.452689 0.579277 0.078 Uiso 1 1 calc R U . . .
H26C H 1.061811 0.449964 0.694472 0.078 Uiso 1 1 calc R U . . .
C27A C 1.2548(3) 0.48617(7) 0.4728(2) 0.0906(11) Uani 1 1 d . . . . .
H27D H 1.293009 0.462401 0.456128 0.136 Uiso 1 1 calc R U . . .
H27E H 1.316873 0.505907 0.463078 0.136 Uiso 1 1 calc R U . . .
H27F H 1.179425 0.490457 0.429117 0.136 Uiso 1 1 calc R U . . .
C28A C 1.3436(2) 0.47962(6) 0.6959(2) 0.0784(9) Uani 1 1 d . . . . .
H28D H 1.381620 0.455243 0.686607 0.118 Uiso 1 1 calc R U . . .
H28E H 1.313450 0.481698 0.764397 0.118 Uiso 1 1 calc R U . . .
H28F H 1.407565 0.498701 0.684603 0.118 Uiso 1 1 calc R U . . .
C1B C 0.52115(12) 0.66467(3) 0.72216(9) 0.0185(2) Uani 1 1 d . . . . .
C2B C 0.39543(13) 0.64319(4) 0.72317(11) 0.0238(3) Uani 1 1 d . . . . .
H2BA H 0.352790 0.644003 0.656015 0.029 Uiso 1 1 calc R U . . .
H2BB H 0.337808 0.654417 0.771846 0.029 Uiso 1 1 calc R U . . .
C3B C 0.42449(14) 0.60289(4) 0.75286(12) 0.0283(3) Uani 1 1 d . . . . .
H3B H 0.343103 0.588592 0.753566 0.034 Uiso 1 1 calc R U . . .
C4B C 0.48754(15) 0.60250(4) 0.85757(12) 0.0310(3) Uani 1 1 d . . . . .
H4BA H 0.503646 0.576749 0.878978 0.037 Uiso 1 1 calc R U . . .
H4BB H 0.430159 0.614042 0.905896 0.037 Uiso 1 1 calc R U . . .
C5B C 0.61342(14) 0.62372(4) 0.85642(11) 0.0282(3) Uani 1 1 d . . . . .
H5B H 0.655059 0.623089 0.924793 0.034 Uiso 1 1 calc R U . . .
C6B C 0.70247(14) 0.60636(4) 0.78121(12) 0.0299(3) Uani 1 1 d . . . . .
H6BA H 0.783732 0.620184 0.780885 0.036 Uiso 1 1 calc R U . . .
H6BB H 0.721496 0.580555 0.800652 0.036 Uiso 1 1 calc R U . . .
C7B C 0.63839(14) 0.60729(4) 0.67696(11) 0.0272(3) Uani 1 1 d . . . . .
H7B H 0.696477 0.595994 0.627621 0.033 Uiso 1 1 calc R U . . .
C8B C 0.60985(13) 0.64739(4) 0.64658(10) 0.0238(3) Uani 1 1 d . . . . .
H8BA H 0.690275 0.661585 0.644993 0.029 Uiso 1 1 calc R U . . .
H8BB H 0.568982 0.648028 0.578769 0.029 Uiso 1 1 calc R U . . .
C9B C 0.58577(13) 0.66394(4) 0.82655(10) 0.0237(3) Uani 1 1 d . . . . .
H9BA H 0.529433 0.675447 0.875699 0.028 Uiso 1 1 calc R U . . .
H9BB H 0.666327 0.678112 0.826145 0.028 Uiso 1 1 calc R U . . .
C10B C 0.51344(15) 0.58549(4) 0.67738(12) 0.0305(3) Uani 1 1 d . . . . .
H10C H 0.531024 0.559529 0.696020 0.037 Uiso 1 1 calc R U . . .
H10D H 0.472305 0.585811 0.609649 0.037 Uiso 1 1 calc R U . . .
N11B N 0.49237(10) 0.70474(3) 0.69527(8) 0.0184(2) Uani 1 1 d . . . . .
C12B C 0.41840(13) 0.72490(4) 0.75628(10) 0.0218(3) Uani 1 1 d . . . . .
H12B H 0.383804 0.713487 0.813360 0.026 Uiso 1 1 calc R U . . .
C13B C 0.39234(13) 0.76143(4) 0.73743(10) 0.0222(3) Uani 1 1 d . . . . .
H13B H 0.340380 0.774842 0.781553 0.027 Uiso 1 1 calc R U . . .
C14B C 0.44183(12) 0.77914(3) 0.65350(9) 0.0190(2) Uani 1 1 d . . . . .
C15B C 0.51775(12) 0.75753(3) 0.59224(9) 0.0199(2) Uani 1 1 d . . . . .
H15B H 0.553673 0.768256 0.534731 0.024 Uiso 1 1 calc R U . . .
C16B C 0.54122(12) 0.72098(3) 0.61397(9) 0.0190(2) Uani 1 1 d . . . . .
H16B H 0.592744 0.706928 0.570967 0.023 Uiso 1 1 calc R U . . .
C17B C 0.41403(12) 0.81829(3) 0.62945(9) 0.0193(2) Uani 1 1 d . . . . .
C18B C 0.34415(15) 0.84051(4) 0.69286(10) 0.0271(3) Uani 1 1 d . . . . .
H18B H 0.317390 0.830862 0.754872 0.033 Uiso 1 1 calc R U . . .
C19B C 0.31313(15) 0.87651(4) 0.66664(11) 0.0285(3) Uani 1 1 d . . . . .
H19B H 0.264488 0.891067 0.710519 0.034 Uiso 1 1 calc R U . . .
C20B C 0.35240(13) 0.89155(4) 0.57691(10) 0.0223(3) Uani 1 1 d . . . . .
C21B C 0.42525(19) 0.86973(5) 0.51542(13) 0.0417(4) Uani 1 1 d . . . . .
H21B H 0.454817 0.879648 0.454588 0.050 Uiso 1 1 calc R U . . .
C22B C 0.45545(18) 0.83385(4) 0.54118(12) 0.0399(4) Uani 1 1 d . . . . .
H22B H 0.505493 0.819523 0.497738 0.048 Uiso 1 1 calc R U . . .
C23B C 0.31923(14) 0.92825(4) 0.54454(10) 0.0253(3) Uani 1 1 d . . . . .
C24B C 0.29536(15) 0.95827(4) 0.51017(11) 0.0291(3) Uani 1 1 d . . . . .
C26B C 0.11051(16) 1.00365(5) 0.38431(15) 0.0399(4) Uani 1 1 d . . . . .
H26D H 0.085115 1.029087 0.369161 0.060 Uiso 1 1 calc R U . . .
H26E H 0.047870 0.992323 0.427613 0.060 Uiso 1 1 calc R U . . .
H26F H 0.114637 0.989592 0.321844 0.060 Uiso 1 1 calc R U . . .
C27B C 0.2803(2) 1.03984(5) 0.54713(15) 0.0485(5) Uani 1 1 d . . . . .
H27A H 0.265069 1.064000 0.516169 0.073 Uiso 1 1 calc R U . . .
H27B H 0.365385 1.039463 0.579534 0.073 Uiso 1 1 calc R U . . .
H27C H 0.216093 1.035257 0.597268 0.073 Uiso 1 1 calc R U . . .
C28B C 0.39574(18) 1.00915(5) 0.35614(15) 0.0464(4) Uani 1 1 d . . . . .
H28A H 0.379312 1.031577 0.316905 0.070 Uiso 1 1 calc R U . . .
H28B H 0.395274 0.987762 0.311329 0.070 Uiso 1 1 calc R U . . .
H28C H 0.479057 1.011089 0.390951 0.070 Uiso 1 1 calc R U . . .
Si25 Si 1.20731(5) 0.48570(2) 0.60543(4) 0.03794(12) Uani 1 1 d . . . . .
Si27 Si 0.26983(4) 1.00353(2) 0.44949(3) 0.02626(9) Uani 1 1 d . . . . .
C1S C 0.60772(17) 0.71419(6) 1.04934(13) 0.0430(4) Uani 1 1 d . . . . .
H1SA H 0.620788 0.726744 1.113812 0.065 Uiso 1 1 calc R U . . .
H1SB H 0.648401 0.689882 1.052377 0.065 Uiso 1 1 calc R U . . .
H1SC H 0.516220 0.711239 1.034810 0.065 Uiso 1 1 calc R U . . .
C2S C 0.6639(2) 0.73605(6) 0.97050(16) 0.0544(5) Uani 1 1 d . . . . .
N3S N 0.7088(3) 0.75122(7) 0.9082(2) 0.1043(10) 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'
Cl Cl 0.1484 0.1585 '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'
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
N11A C1A C2A 110.33(10) . . ?
N11A C1A C10A 107.48(10) . . ?
C2A C1A C10A 110.14(11) . . ?
N11A C1A C8A 109.68(10) . . ?
C2A C1A C8A 109.54(11) . . ?
C10A C1A C8A 109.65(12) . . ?
C1A C2A C3A 108.98(11) . . ?
C1A C2A H2AA 109.9 . . ?
C3A C2A H2AA 109.9 . . ?
C1A C2A H2AB 109.9 . . ?
C3A C2A H2AB 109.9 . . ?
H2AA C2A H2AB 108.3 . . ?
C4A C3A C9A 109.66(14) . . ?
C4A C3A C2A 108.97(13) . . ?
C9A C3A C2A 109.68(13) . . ?
C4A C3A H3A 109.5 . . ?
C9A C3A H3A 109.5 . . ?
C2A C3A H3A 109.5 . . ?
C3A C4A C5A 109.98(13) . . ?
C3A C4A H4AA 109.7 . . ?
C5A C4A H4AA 109.7 . . ?
C3A C4A H4AB 109.7 . . ?
C5A C4A H4AB 109.7 . . ?
H4AA C4A H4AB 108.2 . . ?
C6A C5A C4A 109.70(14) . . ?
C6A C5A C10A 109.98(14) . . ?
C4A C5A C10A 108.74(14) . . ?
C6A C5A H5A 109.5 . . ?
C4A C5A H5A 109.5 . . ?
C10A C5A H5A 109.5 . . ?
C7A C6A C5A 109.58(13) . . ?
C7A C6A H6AA 109.8 . . ?
C5A C6A H6AA 109.8 . . ?
C7A C6A H6AB 109.8 . . ?
C5A C6A H6AB 109.8 . . ?
H6AA C6A H6AB 108.2 . . ?
C6A C7A C9A 110.36(13) . . ?
C6A C7A C8A 109.04(13) . . ?
C9A C7A C8A 110.01(13) . . ?
C6A C7A H7A 109.1 . . ?
C9A C7A H7A 109.1 . . ?
C8A C7A H7A 109.1 . . ?
C1A C8A C7A 108.95(11) . . ?
C1A C8A H8AA 109.9 . . ?
C7A C8A H8AA 109.9 . . ?
C1A C8A H8AB 109.9 . . ?
C7A C8A H8AB 109.9 . . ?
H8AA C8A H8AB 108.3 . . ?
C7A C9A C3A 109.00(12) . . ?
C7A C9A H9AA 109.9 . . ?
C3A C9A H9AA 109.9 . . ?
C7A C9A H9AB 109.9 . . ?
C3A C9A H9AB 109.9 . . ?
H9AA C9A H9AB 108.3 . . ?
C1A C10A C5A 108.51(12) . . ?
C1A C10A H10A 110.0 . . ?
C5A C10A H10A 110.0 . . ?
C1A C10A H10B 110.0 . . ?
C5A C10A H10B 110.0 . . ?
H10A C10A H10B 108.4 . . ?
C12A N11A C16A 119.02(11) . . ?
C12A N11A C1A 121.18(10) . . ?
C16A N11A C1A 119.71(10) . . ?
N11A C12A C13A 121.63(12) . . ?
N11A C12A H12A 119.2 . . ?
C13A C12A H12A 119.2 . . ?
C12A C13A C14A 120.66(12) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
C13A C14A C15A 116.48(11) . . ?
C13A C14A C17A 121.48(11) . . ?
C15A C14A C17A 122.03(11) . . ?
C16A C15A C14A 120.61(11) . . ?
C16A C15A H15A 119.7 . . ?
C14A C15A H15A 119.7 . . ?
N11A C16A C15A 121.48(11) . . ?
N11A C16A H16A 119.3 . . ?
C15A C16A H16A 119.3 . . ?
C22A C17A C18A 118.94(12) . . ?
C22A C17A C14A 120.31(11) . . ?
C18A C17A C14A 120.74(11) . . ?
C19A C18A C17A 120.44(12) . . ?
C19A C18A H18A 119.8 . . ?
C17A C18A H18A 119.8 . . ?
C18A C19A C20A 120.62(12) . . ?
C18A C19A H19A 119.7 . . ?
C20A C19A H19A 119.7 . . ?
C21A C20A C19A 118.87(12) . . ?
C21A C20A C23A 120.47(12) . . ?
C19A C20A C23A 120.59(12) . . ?
C22A C21A C20A 120.48(12) . . ?
C22A C21A H21A 119.8 . . ?
C20A C21A H21A 119.8 . . ?
C21A C22A C17A 120.61(12) . . ?
C21A C22A H22A 119.7 . . ?
C17A C22A H22A 119.7 . . ?
C24A C23A C20A 176.88(16) . . ?
C23A C24A Si25 175.58(14) . . ?
Si25 C26A H26A 109.5 . . ?
Si25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
Si25 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
Si25 C27A H27D 109.5 . . ?
Si25 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
Si25 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
Si25 C28A H28D 109.5 . . ?
Si25 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
Si25 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N11B C1B C8B 110.82(10) . . ?
N11B C1B C9B 108.02(10) . . ?
C8B C1B C9B 109.42(11) . . ?
N11B C1B C2B 108.80(10) . . ?
C8B C1B C2B 109.89(11) . . ?
C9B C1B C2B 109.86(11) . . ?
C1B C2B C3B 108.70(11) . . ?
C1B C2B H2BA 109.9 . . ?
C3B C2B H2BA 109.9 . . ?
C1B C2B H2BB 109.9 . . ?
C3B C2B H2BB 109.9 . . ?
H2BA C2B H2BB 108.3 . . ?
C4B C3B C10B 110.06(12) . . ?
C4B C3B C2B 108.68(12) . . ?
C10B C3B C2B 109.94(12) . . ?
C4B C3B H3B 109.4 . . ?
C10B C3B H3B 109.4 . . ?
C2B C3B H3B 109.4 . . ?
C3B C4B C5B 109.59(11) . . ?
C3B C4B H4BA 109.8 . . ?
C5B C4B H4BA 109.8 . . ?
C3B C4B H4BB 109.8 . . ?
C5B C4B H4BB 109.8 . . ?
H4BA C4B H4BB 108.2 . . ?
C6B C5B C4B 110.24(12) . . ?
C6B C5B C9B 109.54(12) . . ?
C4B C5B C9B 108.90(12) . . ?
C6B C5B H5B 109.4 . . ?
C4B C5B H5B 109.4 . . ?
C9B C5B H5B 109.4 . . ?
C7B C6B C5B 109.20(11) . . ?
C7B C6B H6BA 109.8 . . ?
C5B C6B H6BA 109.8 . . ?
C7B C6B H6BB 109.8 . . ?
C5B C6B H6BB 109.8 . . ?
H6BA C6B H6BB 108.3 . . ?
C6B C7B C10B 109.72(12) . . ?
C6B C7B C8B 109.76(12) . . ?
C10B C7B C8B 109.25(12) . . ?
C6B C7B H7B 109.4 . . ?
C10B C7B H7B 109.4 . . ?
C8B C7B H7B 109.4 . . ?
C1B C8B C7B 109.35(11) . . ?
C1B C8B H8BA 109.8 . . ?
C7B C8B H8BA 109.8 . . ?
C1B C8B H8BB 109.8 . . ?
C7B C8B H8BB 109.8 . . ?
H8BA C8B H8BB 108.3 . . ?
C1B C9B C5B 109.08(11) . . ?
C1B C9B H9BA 109.9 . . ?
C5B C9B H9BA 109.9 . . ?
C1B C9B H9BB 109.9 . . ?
C5B C9B H9BB 109.9 . . ?
H9BA C9B H9BB 108.3 . . ?
C7B C10B C3B 109.28(12) . . ?
C7B C10B H10C 109.8 . . ?
C3B C10B H10C 109.8 . . ?
C7B C10B H10D 109.8 . . ?
C3B C10B H10D 109.8 . . ?
H10C C10B H10D 108.3 . . ?
C16B N11B C12B 119.15(11) . . ?
C16B N11B C1B 121.82(10) . . ?
C12B N11B C1B 119.01(10) . . ?
N11B C12B C13B 121.58(12) . . ?
N11B C12B H12B 119.2 . . ?
C13B C12B H12B 119.2 . . ?
C12B C13B C14B 120.66(12) . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B H13B 119.7 . . ?
C15B C14B C13B 116.23(11) . . ?
C15B C14B C17B 121.42(11) . . ?
C13B C14B C17B 122.34(11) . . ?
C16B C15B C14B 121.13(11) . . ?
C16B C15B H15B 119.4 . . ?
C14B C15B H15B 119.4 . . ?
N11B C16B C15B 121.26(11) . . ?
N11B C16B H16B 119.4 . . ?
C15B C16B H16B 119.4 . . ?
C22B C17B C18B 117.77(12) . . ?
C22B C17B C14B 120.52(12) . . ?
C18B C17B C14B 121.70(11) . . ?
C19B C18B C17B 120.94(12) . . ?
C19B C18B H18B 119.5 . . ?
C17B C18B H18B 119.5 . . ?
C18B C19B C20B 120.83(13) . . ?
C18B C19B H19B 119.6 . . ?
C20B C19B H19B 119.6 . . ?
C21B C20B C19B 118.06(12) . . ?
C21B C20B C23B 118.85(13) . . ?
C19B C20B C23B 123.09(13) . . ?
C22B C21B C20B 121.12(14) . . ?
C22B C21B H21B 119.4 . . ?
C20B C21B H21B 119.4 . . ?
C21B C22B C17B 121.24(14) . . ?
C21B C22B H22B 119.4 . . ?
C17B C22B H22B 119.4 . . ?
C24B C23B C20B 174.79(15) . . ?
C23B C24B Si27 174.95(14) . . ?
Si27 C26B H26D 109.5 . . ?
Si27 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
Si27 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
Si27 C27B H27A 109.5 . . ?
Si27 C27B H27B 109.5 . . ?
H27A C27B H27B 109.5 . . ?
Si27 C27B H27C 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
Si27 C28B H28A 109.5 . . ?
Si27 C28B H28B 109.5 . . ?
H28A C28B H28B 109.5 . . ?
Si27 C28B H28C 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C24A Si25 C26A 109.93(9) . . ?
C24A Si25 C27A 107.06(10) . . ?
C26A Si25 C27A 110.23(13) . . ?
C24A Si25 C28A 106.94(9) . . ?
C26A Si25 C28A 109.14(11) . . ?
C27A Si25 C28A 113.44(16) . . ?
C24B Si27 C27B 108.57(8) . . ?
C24B Si27 C28B 107.21(8) . . ?
C27B Si27 C28B 111.50(10) . . ?
C24B Si27 C26B 108.84(7) . . ?
C27B Si27 C26B 111.07(9) . . ?
C28B Si27 C26B 109.53(9) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N3S C2S C1S 176.6(3) . . ?
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
C1A N11A 1.5249(15) . ?
C1A C2A 1.5294(18) . ?
C1A C10A 1.5323(19) . ?
C1A C8A 1.5338(18) . ?
C2A C3A 1.5422(19) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.525(3) . ?
C3A C9A 1.529(2) . ?
C3A H3A 1.0000 . ?
C4A C5A 1.529(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.523(3) . ?
C5A C10A 1.542(2) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.516(3) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C9A 1.523(2) . ?
C7A C8A 1.5394(19) . ?
C7A H7A 1.0000 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
N11A C12A 1.3473(16) . ?
N11A C16A 1.3533(16) . ?
C12A C13A 1.3752(18) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3986(17) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.4002(17) . ?
C14A C17A 1.4779(17) . ?
C15A C16A 1.3755(18) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C22A 1.3986(17) . ?
C17A C18A 1.3992(18) . ?
C18A C19A 1.3842(18) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.4000(19) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3990(18) . ?
C20A C23A 1.4373(18) . ?
C21A C22A 1.3842(17) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.202(2) . ?
C24A Si25 1.8354(15) . ?
C26A Si25 1.840(2) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A Si25 1.856(3) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A Si25 1.856(2) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C1B N11B 1.5253(15) . ?
C1B C8B 1.5299(17) . ?
C1B C9B 1.5312(18) . ?
C1B C2B 1.5335(18) . ?
C2B C3B 1.5427(19) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.528(2) . ?
C3B C10B 1.532(2) . ?
C3B H3B 1.0000 . ?
C4B C5B 1.530(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.530(2) . ?
C5B C9B 1.5381(19) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.527(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C10B 1.532(2) . ?
C7B C8B 1.5372(18) . ?
C7B H7B 1.0000 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
N11B C16B 1.3511(16) . ?
N11B C12B 1.3575(16) . ?
C12B C13B 1.3749(18) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.4062(17) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.4006(17) . ?
C14B C17B 1.4832(17) . ?
C15B C16B 1.3780(17) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B C22B 1.3895(19) . ?
C17B C18B 1.3947(18) . ?
C18B C19B 1.3884(19) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3913(19) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.388(2) . ?
C20B C23B 1.4391(18) . ?
C21B C22B 1.381(2) . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.205(2) . ?
C24B Si27 1.8468(15) . ?
C26B Si27 1.8610(17) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B Si27 1.8545(17) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C28B Si27 1.8576(19) . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C1S C2S 1.458(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S N3S 1.115(3) . ?
