#------------------------------------------------------------------------------
#$Date: 2021-12-11 00:54:05 +0100 (Sat 11 de Dec de 2021) $
#$Revision: 271334 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/90/7709062.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_7709062
loop_
_publ_author_name
'Mortis, Alexandros'
'Maichle-Moessmer, Caecilia'
'Anwander, Reiner'
_publ_section_title
;
 Yttrium tris(trimethylsilylmethyl) complexes grafted onto MCM-48
 mesoporous silica nanoparticles
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03876A
_journal_year                    2022
_chemical_formula_sum            'C26 H53 N4 Si3 Y'
_chemical_formula_weight         594.90
_chemical_properties_physical    Air-sensitive,Moisture-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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-21 deposited with the CCDC.	2021-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                95.2340(10)
_cell_angle_beta                 104.0280(10)
_cell_angle_gamma                91.2030(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4087(4)
_cell_length_b                   12.7237(5)
_cell_length_c                   13.8056(5)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.326
_cell_volume                     1764.69(12)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         1.528
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         8772
_refine_ls_number_restraints     447
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²+0.4486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7365
_reflns_number_total             8772
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03876a2.cif
_cod_data_source_block           3c_mo_am79_0m
_cod_database_code               7709062
_shelx_shelxl_version_number     2014/7
_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   0.603
_shelx_estimated_absorpt_t_max   0.815
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
C1 C 0.53143(19) 0.68630(16) 0.37074(15) 0.0430(4) Uani 1 1 d . U . . .
H1A H 0.5272 0.6198 0.4020 0.052 Uiso 1 1 calc R U . . .
H1B H 0.5864 0.6739 0.3218 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1846(2) 0.56669(18) 0.17686(17) 0.0524(5) Uani 1 1 d . U . . .
H5A H 0.1370 0.5333 0.2209 0.063 Uiso 1 1 calc R U . . .
H5B H 0.1160 0.5954 0.1242 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2168(2) 0.89101(16) 0.28970(17) 0.0452(4) Uani 1 1 d . U . . .
H9A H 0.2447 0.9190 0.3613 0.054 Uiso 1 1 calc R U . A 1
H9B H 0.2623 0.9367 0.2529 0.054 Uiso 1 1 calc R U . A 1
C13 C 0.2536(3) 0.57502(18) 0.45300(19) 0.0578(6) Uani 1 1 d . U . . .
H13 H 0.2942 0.5274 0.4137 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2228(3) 0.53971(18) 0.53504(19) 0.0601(6) Uani 1 1 d . U . . .
H14 H 0.2418 0.4698 0.5511 0.072 Uiso 1 1 calc R U . . .
C15 C 0.1626(2) 0.60714(16) 0.59639(15) 0.0432(4) Uani 1 1 d . U . . .
C16 C 0.14043(19) 0.70902(16) 0.56657(15) 0.0424(4) Uani 1 1 d . U . . .
H16 H 0.1015 0.7591 0.6049 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1749(2) 0.73630(16) 0.48237(15) 0.0436(4) Uani 1 1 d . U . . .
H17 H 0.1579 0.8059 0.4644 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1447(3) 0.4653(2) 0.7002(2) 0.0751(8) Uani 1 1 d . U . . .
H18A H 0.0943 0.4184 0.6426 0.113 Uiso 1 1 calc R U . . .
H18B H 0.1113 0.4546 0.7593 0.113 Uiso 1 1 calc R U . . .
H18C H 0.2387 0.4491 0.7136 0.113 Uiso 1 1 calc R U . . .
C19 C 0.0684(3) 0.6443(2) 0.74039(18) 0.0596(6) Uani 1 1 d . U . . .
H19A H 0.1252 0.7084 0.7648 0.089 Uiso 1 1 calc R U . . .
H19B H 0.0565 0.6084 0.7976 0.089 Uiso 1 1 calc R U . . .
H19C H -0.0181 0.6635 0.7011 0.089 Uiso 1 1 calc R U . . .
C20 C 0.5158(2) 0.7919(2) 0.13136(17) 0.0566(6) Uani 1 1 d . U . . .
H20 H 0.5838 0.7815 0.1890 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5532(2) 0.8270(2) 0.05109(17) 0.0543(5) Uani 1 1 d . U . . .
H21 H 0.6445 0.8398 0.0545 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4576(2) 0.84420(17) -0.03605(16) 0.0475(5) Uani 1 1 d . U . . .
C23 C 0.3258(3) 0.8229(2) -0.03240(18) 0.0648(7) Uani 1 1 d . U . . .
H23 H 0.2552 0.8332 -0.0884 0.078 Uiso 1 1 calc R U . . .
C24 C 0.2990(2) 0.7874(2) 0.05124(19) 0.0651(7) Uani 1 1 d . U . . .
H24 H 0.2087 0.7732 0.0503 0.078 Uiso 1 1 calc R U . . .
C25 C 0.6242(3) 0.9042(3) -0.1186(2) 0.0752(8) Uani 1 1 d . U . . .
H25A H 0.6734 0.8393 -0.1151 0.113 Uiso 1 1 calc R U . . .
H25B H 0.6655 0.9548 -0.0610 0.113 Uiso 1 1 calc R U . . .
H25C H 0.6258 0.9350 -0.1809 0.113 Uiso 1 1 calc R U . . .
C26 C 0.3869(4) 0.8934(4) -0.2060(2) 0.0995(12) Uani 1 1 d . U . . .
H26A H 0.4264 0.9247 -0.2549 0.149 Uiso 1 1 calc R U . . .
H26B H 0.3205 0.9401 -0.1884 0.149 Uiso 1 1 calc R U . . .
H26C H 0.3444 0.8245 -0.2351 0.149 Uiso 1 1 calc R U . . .
N1 N 0.23089(17) 0.67212(13) 0.42315(13) 0.0443(4) Uani 1 1 d . U . . .
N2 N 0.1296(2) 0.57480(15) 0.67805(15) 0.0540(5) Uani 1 1 d . U . . .
N3 N 0.39032(18) 0.77100(16) 0.13462(13) 0.0491(4) Uani 1 1 d . U . . .
N4 N 0.4891(2) 0.88014(17) -0.11678(15) 0.0606(5) Uani 1 1 d . U . . .
Si1 Si 0.61962(6) 0.78678(5) 0.46914(5) 0.04805(14) Uani 1 1 d . U . . .
Si2 Si 0.25621(7) 0.45909(6) 0.11313(5) 0.05736(17) Uani 1 1 d . U . . .
Y1 Y 0.30944(2) 0.71770(2) 0.27733(2) 0.03622(7) Uani 1 1 d . U . . .
C2 C 0.7921(10) 0.7549(11) 0.5300(8) 0.096(3) Uani 0.621(6) 1 d . U P B 1
H2A H 0.8446 0.7490 0.4798 0.144 Uiso 0.621(6) 1 calc R U P B 1
H2B H 0.7911 0.6877 0.5594 0.144 Uiso 0.621(6) 1 calc R U P B 1
H2C H 0.8315 0.8112 0.5828 0.144 Uiso 0.621(6) 1 calc R U P B 1
C3 C 0.6281(7) 0.9141(8) 0.4094(9) 0.076(2) Uani 0.621(6) 1 d . U P B 1
H3A H 0.6770 0.9036 0.3572 0.114 Uiso 0.621(6) 1 calc R U P B 1
H3B H 0.6736 0.9699 0.4607 0.114 Uiso 0.621(6) 1 calc R U P B 1
H3C H 0.5381 0.9349 0.3795 0.114 Uiso 0.621(6) 1 calc R U P B 1
C4 C 0.5303(15) 0.8082(9) 0.5684(11) 0.078(3) Uani 0.621(6) 1 d . U P B 1
H4A H 0.4451 0.8390 0.5412 0.117 Uiso 0.621(6) 1 calc R U P B 1
H4B H 0.5833 0.8565 0.6236 0.117 Uiso 0.621(6) 1 calc R U P B 1
H4C H 0.5148 0.7405 0.5933 0.117 Uiso 0.621(6) 1 calc R U P B 1
C6 C 0.4012(13) 0.4080(12) 0.2015(10) 0.099(4) Uani 0.621(6) 1 d . U P B 1
H6A H 0.4423 0.3541 0.1650 0.149 Uiso 0.621(6) 1 calc R U P B 1
H6B H 0.3714 0.3768 0.2550 0.149 Uiso 0.621(6) 1 calc R U P B 1
H6C H 0.4660 0.4663 0.2307 0.149 Uiso 0.621(6) 1 calc R U P B 1
C7 C 0.3214(13) 0.5077(11) 0.0068(9) 0.130(4) Uani 0.621(6) 1 d . U P B 1
H7A H 0.2513 0.5435 -0.0373 0.195 Uiso 0.621(6) 1 calc R U P B 1
H7B H 0.3487 0.4473 -0.0317 0.195 Uiso 0.621(6) 1 calc R U P B 1
H7C H 0.3976 0.5571 0.0348 0.195 Uiso 0.621(6) 1 calc R U P B 1
C8 C 0.1417(14) 0.3464(10) 0.0578(10) 0.095(4) Uani 0.621(6) 1 d . U P B 1
H8A H 0.1825 0.2988 0.0152 0.142 Uiso 0.621(6) 1 calc R U P B 1
H8B H 0.0595 0.3716 0.0173 0.142 Uiso 0.621(6) 1 calc R U P B 1
H8C H 0.1217 0.3083 0.1114 0.142 Uiso 0.621(6) 1 calc R U P B 1
C3A C 0.6799(13) 0.9028(12) 0.4208(12) 0.071(3) Uani 0.379(6) 1 d . U P B 2
H3D H 0.7439 0.8813 0.3819 0.106 Uiso 0.379(6) 1 calc R U P B 2
H3E H 0.7229 0.9544 0.4771 0.106 Uiso 0.379(6) 1 calc R U P B 2
H3F H 0.6051 0.9348 0.3776 0.106 Uiso 0.379(6) 1 calc R U P B 2
C8A C 0.146(2) 0.3269(17) 0.0850(17) 0.081(5) Uani 0.379(6) 1 d . U P B 2
H8D H 0.0535 0.3423 0.0550 0.122 Uiso 0.379(6) 1 calc R U P B 2
H8E H 0.1505 0.2950 0.1478 0.122 Uiso 0.379(6) 1 calc R U P B 2
H8F H 0.1779 0.2777 0.0384 0.122 Uiso 0.379(6) 1 calc R U P B 2
Si3A Si 0.0553(8) 0.9273(6) 0.2450(7) 0.090(2) Uani 0.379(6) 1 d . U P B 2
C10A C -0.0667(15) 0.8169(11) 0.2262(13) 0.108(3) Uani 0.379(6) 1 d . U P B 2
H10D H -0.0743 0.7783 0.1602 0.161 Uiso 0.379(6) 1 calc R U P B 2
H10E H -0.1529 0.8441 0.2299 0.161 Uiso 0.379(6) 1 calc R U P B 2
H10F H -0.0380 0.7693 0.2785 0.161 Uiso 0.379(6) 1 calc R U P B 2
C11A C -0.0108(9) 0.9851(8) 0.3730(10) 0.095(2) Uani 0.379(6) 1 d . U P B 2
H11D H -0.1049 1.0003 0.3524 0.143 Uiso 0.379(6) 1 calc R U P B 2
H11E H 0.0407 1.0498 0.4046 0.143 Uiso 0.379(6) 1 calc R U P B 2
H11F H 0.0012 0.9317 0.4209 0.143 Uiso 0.379(6) 1 calc R U P B 2
C12A C 0.0215(11) 1.0431(10) 0.1885(11) 0.125(3) Uani 0.379(6) 1 d . U P B 2
H12D H -0.0004 1.0973 0.2364 0.187 Uiso 0.379(6) 1 calc R U P B 2
H12E H -0.0537 1.0300 0.1298 0.187 Uiso 0.379(6) 1 calc R U P B 2
H12F H 0.0995 1.0675 0.1674 0.187 Uiso 0.379(6) 1 calc R U P B 2
Si3 Si 0.0351(4) 0.9138(2) 0.2470(3) 0.0500(5) Uani 0.621(6) 1 d D U P B 1
C10 C -0.0713(7) 0.7893(4) 0.2426(5) 0.0642(13) Uani 0.621(6) 1 d D U P B 1
H10A H -0.1638 0.8015 0.2104 0.096 Uiso 0.621(6) 1 calc R U P B 1
H10B H -0.0649 0.7712 0.3111 0.096 Uiso 0.621(6) 1 calc R U P B 1
H10C H -0.0400 0.7310 0.2042 0.096 Uiso 0.621(6) 1 calc R U P B 1
C11 C -0.0261(6) 1.0208(5) 0.3190(6) 0.0938(17) Uani 0.621(6) 1 d D U P B 1
H11A H 0.0109 1.0887 0.3075 0.141 Uiso 0.621(6) 1 calc R U P B 1
H11B H 0.0011 1.0111 0.3906 0.141 Uiso 0.621(6) 1 calc R U P B 1
H11C H -0.1230 1.0200 0.2975 0.141 Uiso 0.621(6) 1 calc R U P B 1
C12 C -0.0008(5) 0.9454(5) 0.1113(4) 0.0985(18) Uani 0.621(6) 1 d D U P B 1
H12A H 0.0594 1.0036 0.1055 0.148 Uiso 0.621(6) 1 calc R U P B 1
H12B H -0.0927 0.9662 0.0899 0.148 Uiso 0.621(6) 1 calc R U P B 1
H12C H 0.0126 0.8829 0.0685 0.148 Uiso 0.621(6) 1 calc R U P B 1
C2A C 0.7675(18) 0.740(2) 0.5661(14) 0.096(3) Uani 0.379(6) 1 d . U P B 2
H2D H 0.8386 0.7212 0.5333 0.144 Uiso 0.379(6) 1 calc R U P B 2
H2E H 0.7394 0.6786 0.5946 0.144 Uiso 0.379(6) 1 calc R U P B 2
H2F H 0.8000 0.7974 0.6197 0.144 Uiso 0.379(6) 1 calc R U P B 2
C4A C 0.514(2) 0.8391(14) 0.5566(16) 0.063(3) Uani 0.379(6) 1 d . U P B 2
H4D H 0.4360 0.8719 0.5178 0.095 Uiso 0.379(6) 1 calc R U P B 2
H4E H 0.5661 0.8918 0.6080 0.095 Uiso 0.379(6) 1 calc R U P B 2
H4F H 0.4848 0.7806 0.5889 0.095 Uiso 0.379(6) 1 calc R U P B 2
C6A C 0.422(2) 0.429(2) 0.1831(16) 0.080(5) Uani 0.379(6) 1 d . U P B 2
H6D H 0.4497 0.3641 0.1516 0.120 Uiso 0.379(6) 1 calc R U P B 2
H6E H 0.4207 0.4194 0.2525 0.120 Uiso 0.379(6) 1 calc R U P B 2
H6F H 0.4847 0.4875 0.1827 0.120 Uiso 0.379(6) 1 calc R U P B 2
C7A C 0.2591(14) 0.4924(15) -0.0134(10) 0.076(3) Uani 0.379(6) 1 d . U P B 2
H7D H 0.2945 0.4338 -0.0486 0.115 Uiso 0.379(6) 1 calc R U P B 2
H7E H 0.3156 0.5563 -0.0080 0.115 Uiso 0.379(6) 1 calc R U P B 2
H7F H 0.1689 0.5048 -0.0508 0.115 Uiso 0.379(6) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
Si1 C1 Y1 119.18(9) . . ?
Si1 C1 H1A 107.5 . . ?
Y1 C1 H1A 107.5 . . ?
Si1 C1 H1B 107.5 . . ?
Y1 C1 H1B 107.5 . . ?
H1A C1 H1B 107.0 . . ?
Si2 C5 Y1 124.80(11) . . ?
Si2 C5 H5A 106.1 . . ?
Y1 C5 H5A 106.1 . . ?
Si2 C5 H5B 106.1 . . ?
Y1 C5 H5B 106.1 . . ?
H5A C5 H5B 106.3 . . ?
Si3A C9 Y1 129.2(3) . . ?
Si3 C9 Y1 123.32(14) . . ?
Si3 C9 H9A 106.5 . . ?
Y1 C9 H9A 106.5 . . ?
Si3 C9 H9B 106.5 . . ?
Y1 C9 H9B 106.5 . . ?
H9A C9 H9B 106.5 . . ?
N1 C13 C14 125.1(2) . . ?
N1 C13 H13 117.5 . . ?
C14 C13 H13 117.5 . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N2 C15 C16 122.97(19) . . ?
N2 C15 C14 121.74(19) . . ?
C16 C15 C14 115.29(18) . . ?
C17 C16 C15 120.00(18) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N1 C17 C16 124.95(19) . . ?
N1 C17 H17 117.5 . . ?
C16 C17 H17 117.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 124.8(2) . . ?
N3 C20 H20 117.6 . . ?
C21 C20 H20 117.6 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
N4 C22 C21 122.7(2) . . ?
N4 C22 C23 122.5(2) . . ?
C21 C22 C23 114.81(19) . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N3 C24 C23 125.0(2) . . ?
N3 C24 H24 117.5 . . ?
C23 C24 H24 117.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 N1 C13 114.72(17) . . ?
C17 N1 Y1 127.17(13) . . ?
C13 N1 Y1 117.94(13) . . ?
C15 N2 C19 121.34(19) . . ?
C15 N2 C18 120.27(19) . . ?
C19 N2 C18 118.18(19) . . ?
C24 N3 C20 114.77(19) . . ?
C24 N3 Y1 117.21(14) . . ?
C20 N3 Y1 127.90(14) . . ?
C22 N4 C25 121.9(2) . . ?
C22 N4 C26 120.5(2) . . ?
C25 N4 C26 117.6(2) . . ?
C1 Si1 C3A 113.7(5) . . ?
C1 Si1 C4 110.6(5) . . ?
C1 Si1 C2 114.4(4) . . ?
C4 Si1 C2 107.5(5) . . ?
C1 Si1 C3 107.6(4) . . ?
C4 Si1 C3 109.1(5) . . ?
C2 Si1 C3 107.6(5) . . ?
C1 Si1 C4A 113.0(7) . . ?
C3A Si1 C4A 106.1(7) . . ?
C1 Si1 C2A 116.3(8) . . ?
C3A Si1 C2A 106.7(8) . . ?
C4A Si1 C2A 99.7(8) . . ?
C5 Si2 C8 114.9(5) . . ?
C5 Si2 C6A 112.8(8) . . ?
C5 Si2 C7A 109.3(6) . . ?
C6A Si2 C7A 110.6(8) . . ?
C5 Si2 C6 110.5(5) . . ?
C8 Si2 C6 107.4(7) . . ?
C5 Si2 C7 110.8(4) . . ?
C8 Si2 C7 106.4(6) . . ?
C6 Si2 C7 106.3(6) . . ?
C5 Si2 C8A 113.2(8) . . ?
C6A Si2 C8A 107.8(11) . . ?
C7A Si2 C8A 102.7(8) . . ?
C5 Y1 C1 116.22(7) . . ?
C5 Y1 C9 122.53(7) . . ?
C1 Y1 C9 121.22(7) . . ?
C5 Y1 N1 90.25(7) . . ?
C1 Y1 N1 87.79(7) . . ?
C9 Y1 N1 90.12(6) . . ?
C5 Y1 N3 92.00(7) . . ?
C1 Y1 N3 91.96(7) . . ?
C9 Y1 N3 87.96(7) . . ?
N1 Y1 N3 177.59(6) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C3A H3D 109.5 . . ?
Si1 C3A H3E 109.5 . . ?
H3D C3A H3E 109.5 . . ?
Si1 C3A H3F 109.5 . . ?
H3D C3A H3F 109.5 . . ?
H3E C3A H3F 109.5 . . ?
Si2 C8A H8D 109.5 . . ?
Si2 C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
Si2 C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C12A Si3A C9 121.2(6) . . ?
C12A Si3A C10A 122.8(7) . . ?
C9 Si3A C10A 113.1(6) . . ?
C12A Si3A C11A 93.0(7) . . ?
C9 Si3A C11A 106.1(5) . . ?
C10A Si3A C11A 88.1(7) . . ?
Si3A C10A H10D 109.5 . . ?
Si3A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
Si3A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
Si3A C11A H11D 109.5 . . ?
Si3A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
Si3A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
Si3A C12A H12D 109.5 . . ?
Si3A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
Si3A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 Si3 C9 115.6(3) . . ?
C11 Si3 C10 108.3(3) . . ?
C9 Si3 C10 112.2(3) . . ?
C11 Si3 C12 107.8(3) . . ?
C9 Si3 C12 108.0(3) . . ?
C10 Si3 C12 104.3(3) . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C2A H2D 109.5 . . ?
Si1 C2A H2E 109.5 . . ?
H2D C2A H2E 109.5 . . ?
Si1 C2A H2F 109.5 . . ?
H2D C2A H2F 109.5 . . ?
H2E C2A H2F 109.5 . . ?
Si1 C4A H4D 109.5 . . ?
Si1 C4A H4E 109.5 . . ?
H4D C4A H4E 109.5 . . ?
Si1 C4A H4F 109.5 . . ?
H4D C4A H4F 109.5 . . ?
H4E C4A H4F 109.5 . . ?
Si2 C6A H6D 109.5 . . ?
Si2 C6A H6E 109.5 . . ?
H6D C6A H6E 109.5 . . ?
Si2 C6A H6F 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
Si2 C7A H7D 109.5 . . ?
Si2 C7A H7E 109.5 . . ?
H7D C7A H7E 109.5 . . ?
Si2 C7A H7F 109.5 . . ?
H7D C7A H7F 109.5 . . ?
H7E C7A H7F 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
C1 Si1 1.831(2) . ?
C1 Y1 2.4186(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C5 Si2 1.829(2) . ?
C5 Y1 2.416(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C9 Si3A 1.733(8) . ?
C9 Si3 1.877(4) . ?
C9 Y1 2.434(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C13 N1 1.345(3) . ?
C13 C14 1.360(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(3) . ?
C14 H14 0.9500 . ?
C15 N2 1.351(3) . ?
C15 C16 1.402(3) . ?
C16 C17 1.368(3) . ?
C16 H16 0.9500 . ?
C17 N1 1.343(3) . ?
C17 H17 0.9500 . ?
C18 N2 1.457(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N2 1.442(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N3 1.339(3) . ?
C20 C21 1.368(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(3) . ?
C21 H21 0.9500 . ?
C22 N4 1.350(3) . ?
C22 C23 1.407(3) . ?
C23 C24 1.364(3) . ?
C23 H23 0.9500 . ?
C24 N3 1.339(3) . ?
C24 H24 0.9500 . ?
C25 N4 1.440(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N4 1.445(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1 Y1 2.4593(16) . ?
N3 Y1 2.4647(17) . ?
Si1 C3A 1.834(15) . ?
Si1 C4 1.837(12) . ?
Si1 C2 1.859(10) . ?
Si1 C3 1.894(9) . ?
Si1 C4A 1.909(16) . ?
Si1 C2A 1.922(17) . ?
Si2 C8 1.830(12) . ?
Si2 C6A 1.83(2) . ?
Si2 C7A 1.841(12) . ?
Si2 C6 1.866(13) . ?
Si2 C7 1.904(11) . ?
Si2 C8A 1.972(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3A H3D 0.9800 . ?
C3A H3E 0.9800 . ?
C3A H3F 0.9800 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
Si3A C12A 1.732(13) . ?
Si3A C10A 1.830(13) . ?
Si3A C11A 2.123(15) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
Si3 C11 1.829(6) . ?
Si3 C10 1.901(5) . ?
Si3 C12 1.902(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2A H2D 0.9800 . ?
C2A H2E 0.9800 . ?
C2A H2F 0.9800 . ?
C4A H4D 0.9800 . ?
C4A H4E 0.9800 . ?
C4A H4F 0.9800 . ?
C6A H6D 0.9800 . ?
C6A H6E 0.9800 . ?
C6A H6F 0.9800 . ?
C7A H7D 0.9800 . ?
C7A H7E 0.9800 . ?
C7A H7F 0.9800 . ?
