#------------------------------------------------------------------------------
#$Date: 2023-09-29 01:57:51 +0300 (Fri, 29 Sep 2023) $
#$Revision: 286598 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714050.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_7714050
loop_
_publ_author_name
'Lips, Felicitas'
'Helmer, Joschua'
'Hepp, Alexander'
'Berger, Raphael J. F.'
_publ_section_title
;
 Synthesis and Functionalization of the Six-Vertex Anionic
 Amido-Substituted Silicon Cluster [Si6{N(SiMe3)Ph}5]−
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03952D
_journal_year                    2023
_chemical_formula_sum            'C50 H79 I N5 Si11'
_chemical_formula_weight         1186.07
_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-2016/6
_audit_update_record
;
2022-02-23 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                91.468(2)
_cell_angle_beta                 106.579(2)
_cell_angle_gamma                110.641(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5574(5)
_cell_length_b                   13.3175(5)
_cell_length_c                   20.6076(8)
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.48
_cell_measurement_theta_min      2.30
_cell_volume                     3060.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42882
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.406
_diffrn_reflns_theta_min         1.041
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.189
_refine_diff_density_max         1.690
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.093
_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     621
_refine_ls_number_reflns         13688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0353
_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)+(0.0516P)²+2.4935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12545
_reflns_number_total             13688
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03952d2.cif
_cod_data_source_block           jh2104010t1_a
_cod_database_code               7714050
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -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
I1 I 0.09097(2) 0.54183(2) 0.74625(2) 0.02346(5) Uani 1 1 d . . . . .
Si1 Si -0.27355(5) 0.47572(4) 0.67755(3) 0.01503(11) Uani 1 1 d . . . . .
Si2 Si -0.08509(5) 0.59580(4) 0.74207(3) 0.01574(11) Uani 1 1 d . . . . .
Si3 Si -0.16396(5) 0.52234(4) 0.82628(3) 0.01525(11) Uani 1 1 d . . . . .
Si4 Si -0.34909(5) 0.52580(4) 0.76260(3) 0.01445(11) Uani 1 1 d . . . . .
Si5 Si -0.45444(5) 0.33757(4) 0.76017(3) 0.01439(11) Uani 1 1 d . . . . .
Si6 Si -0.26371(5) 0.35227(4) 0.75522(3) 0.01454(11) Uani 1 1 d . . . . .
Si7 Si -0.00036(5) 0.78387(5) 0.66196(3) 0.02027(12) Uani 1 1 d . . . . .
Si8 Si -0.39120(5) 0.70879(5) 0.83598(3) 0.01819(12) Uani 1 1 d . . . . .
Si9 Si -0.62071(6) 0.18302(5) 0.84059(3) 0.02562(14) Uani 1 1 d . . . . .
Si10 Si -0.67698(5) 0.32924(5) 0.64395(3) 0.01819(12) Uani 1 1 d . . . . .
Si11 Si -0.18523(5) 0.18310(5) 0.69018(3) 0.01855(12) Uani 1 1 d . . . . .
N1 N -0.03878(16) 0.73219(14) 0.73336(9) 0.0182(3) Uani 1 1 d . . . . .
N2 N -0.39224(15) 0.63742(14) 0.76262(9) 0.0170(3) Uani 1 1 d . . . . .
N3 N -0.49960(16) 0.29096(14) 0.82976(9) 0.0183(3) Uani 1 1 d . . . . .
N4 N -0.56876(15) 0.27511(14) 0.68287(9) 0.0165(3) Uani 1 1 d . . . . .
N5 N -0.20064(15) 0.25509(14) 0.75674(9) 0.0169(3) Uani 1 1 d . . . . .
C2 C -0.08252(19) 0.54892(18) 0.91956(11) 0.0219(4) Uani 1 1 d . . . . .
H2A H -0.023834 0.514065 0.929246 0.033 Uiso 1 1 calc R U . . .
H2B H -0.139791 0.519472 0.944593 0.033 Uiso 1 1 calc R U . . .
H2C H -0.041004 0.627231 0.934017 0.033 Uiso 1 1 calc R U . . .
C1 C -0.34878(19) 0.44680(18) 0.58314(10) 0.0209(4) Uani 1 1 d . . . . .
H1A H -0.377582 0.504424 0.568003 0.031 Uiso 1 1 calc R U . . .
H1B H -0.416768 0.377159 0.571752 0.031 Uiso 1 1 calc R U . . .
H1C H -0.291511 0.443642 0.560070 0.031 Uiso 1 1 calc R U . . .
C3 C 0.00395(19) 0.80796(17) 0.79433(11) 0.0200(4) Uani 1 1 d . . . . .
C4 C 0.1031(2) 0.81423(19) 0.84853(12) 0.0265(5) Uani 1 1 d . . . . .
H4 H 0.143562 0.766775 0.845792 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1432(2) 0.8893(2) 0.90654(13) 0.0324(5) Uani 1 1 d . . . . .
H5 H 0.210374 0.892360 0.943599 0.039 Uiso 1 1 calc R U . . .
C6 C 0.0859(2) 0.95948(19) 0.91062(13) 0.0325(6) Uani 1 1 d . . . . .
H6 H 0.114055 1.011491 0.950154 0.039 Uiso 1 1 calc R U . . .
C7 C -0.0117(3) 0.9539(2) 0.85755(14) 0.0347(6) Uani 1 1 d . . . . .
H7 H -0.050760 1.002604 0.860117 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0537(2) 0.8776(2) 0.80009(13) 0.0288(5) Uani 1 1 d . . . . .
H8 H -0.123070 0.873063 0.764145 0.035 Uiso 1 1 calc R U . . .
C9 C -0.0433(2) 0.90238(19) 0.64261(13) 0.0293(5) Uani 1 1 d . . . . .
H9A H -0.129470 0.881274 0.635063 0.044 Uiso 1 1 calc R U . . .
H9B H -0.024783 0.927429 0.601372 0.044 Uiso 1 1 calc R U . . .
H9C H 0.001551 0.960944 0.681174 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1639(2) 0.8264(2) 0.67844(14) 0.0313(5) Uani 1 1 d . . . . .
H10A H 0.206832 0.875123 0.721858 0.047 Uiso 1 1 calc R U . . .
H10B H 0.186001 0.864220 0.641261 0.047 Uiso 1 1 calc R U . . .
H10C H 0.185355 0.762333 0.680894 0.047 Uiso 1 1 calc R U . . .
C11 C -0.0853(2) 0.67579(19) 0.58762(12) 0.0272(5) Uani 1 1 d . . . . .
H11A H -0.065263 0.611810 0.597274 0.041 Uiso 1 1 calc R U . . .
H11B H -0.064202 0.701790 0.547196 0.041 Uiso 1 1 calc R U . . .
H11C H -0.171469 0.656567 0.579053 0.041 Uiso 1 1 calc R U . . .
C12 C -0.43364(18) 0.67351(16) 0.69885(10) 0.0173(4) Uani 1 1 d . . . . .
C13 C -0.36234(19) 0.70097(16) 0.65628(11) 0.0194(4) Uani 1 1 d . . . . .
H13 H -0.285611 0.696064 0.669795 0.023 Uiso 1 1 calc R U . . .
C14 C -0.4024(2) 0.73532(18) 0.59450(11) 0.0245(5) Uani 1 1 d . . . . .
H14 H -0.353781 0.752307 0.565415 0.029 Uiso 1 1 calc R U . . .
C15 C -0.5129(2) 0.74520(18) 0.57464(12) 0.0264(5) Uani 1 1 d . . . . .
H15 H -0.540577 0.768173 0.531949 0.032 Uiso 1 1 calc R U . . .
C16 C -0.5824(2) 0.72126(18) 0.61762(12) 0.0254(5) Uani 1 1 d . . . . .
H16 H -0.657036 0.730198 0.605076 0.030 Uiso 1 1 calc R U . . .
C17 C -0.54410(19) 0.68433(17) 0.67885(11) 0.0216(4) Uani 1 1 d . . . . .
H17 H -0.593703 0.666268 0.707391 0.026 Uiso 1 1 calc R U . . .
C18 C -0.3712(2) 0.85056(18) 0.82146(13) 0.0280(5) Uani 1 1 d . . . . .
H18A H -0.299304 0.883223 0.807733 0.042 Uiso 1 1 calc R U . . .
H18B H -0.362435 0.892475 0.863768 0.042 Uiso 1 1 calc R U . . .
H18C H -0.441447 0.850717 0.785240 0.042 Uiso 1 1 calc R U . . .
C19 C -0.2620(2) 0.71226(19) 0.90879(11) 0.0252(5) Uani 1 1 d . . . . .
H19A H -0.270260 0.638047 0.916784 0.038 Uiso 1 1 calc R U . . .
H19B H -0.260019 0.752411 0.949923 0.038 Uiso 1 1 calc R U . . .
H19C H -0.187432 0.748151 0.898143 0.038 Uiso 1 1 calc R U . . .
C20 C -0.5330(2) 0.6485(2) 0.85736(13) 0.0290(5) Uani 1 1 d . . . . .
H20A H -0.596618 0.664933 0.824907 0.043 Uiso 1 1 calc R U . . .
H20B H -0.520965 0.679013 0.903850 0.043 Uiso 1 1 calc R U . . .
H20C H -0.555898 0.569737 0.854585 0.043 Uiso 1 1 calc R U . . .
C21 C -0.41333(19) 0.34079(17) 0.89594(11) 0.0190(4) Uani 1 1 d . . . . .
C22 C -0.4186(2) 0.42799(18) 0.93184(12) 0.0245(5) Uani 1 1 d . . . . .
H22 H -0.473092 0.460803 0.910442 0.029 Uiso 1 1 calc R U . . .
C23 C -0.3446(2) 0.4672(2) 0.99868(13) 0.0335(6) Uani 1 1 d . . . . .
H23 H -0.349282 0.526529 1.022760 0.040 Uiso 1 1 calc R U . . .
C24 C -0.2652(2) 0.4215(2) 1.03031(13) 0.0379(6) Uani 1 1 d . . . . .
H24 H -0.216706 0.447343 1.076582 0.045 Uiso 1 1 calc R U . . .
C25 C -0.2560(2) 0.3376(2) 0.99452(14) 0.0351(6) Uani 1 1 d . . . . .
H25 H -0.199253 0.306936 1.015829 0.042 Uiso 1 1 calc R U . . .
C26 C -0.3292(2) 0.29773(19) 0.92763(12) 0.0265(5) Uani 1 1 d . . . . .
H26 H -0.321603 0.240417 0.903259 0.032 Uiso 1 1 calc R U . . .
C27 C -0.7500(2) 0.12283(19) 0.76222(13) 0.0278(5) Uani 1 1 d . . . . .
H27A H -0.782638 0.177708 0.745939 0.042 Uiso 1 1 calc R U . . .
H27B H -0.811930 0.061994 0.772251 0.042 Uiso 1 1 calc R U . . .
H27C H -0.723993 0.096808 0.726840 0.042 Uiso 1 1 calc R U . . .
C28 C -0.6766(3) 0.2337(3) 0.90386(18) 0.0612(11) Uani 1 1 d . . . . .
H28A H -0.616378 0.251402 0.949214 0.092 Uiso 1 1 calc R U . . .
H28B H -0.751273 0.177682 0.905199 0.092 Uiso 1 1 calc R U . . .
H28C H -0.691460 0.298876 0.890501 0.092 Uiso 1 1 calc R U . . .
C29 C -0.5702(3) 0.0721(2) 0.87330(17) 0.0496(8) Uani 1 1 d . . . . .
H29A H -0.531261 0.051498 0.843134 0.074 Uiso 1 1 calc R U . . .
H29B H -0.639752 0.009090 0.874256 0.074 Uiso 1 1 calc R U . . .
H29C H -0.513291 0.097564 0.919612 0.074 Uiso 1 1 calc R U . . .
C30 C -0.56993(18) 0.18121(16) 0.64804(11) 0.0173(4) Uani 1 1 d . . . . .
C31 C -0.54261(19) 0.10103(17) 0.68338(11) 0.0202(4) Uani 1 1 d . . . . .
H31 H -0.517139 0.111599 0.731957 0.024 Uiso 1 1 calc R U . . .
C32 C -0.5520(2) 0.00625(18) 0.64876(12) 0.0247(5) Uani 1 1 d . . . . .
H32 H -0.534310 -0.047889 0.673807 0.030 Uiso 1 1 calc R U . . .
C33 C -0.5871(2) -0.01050(19) 0.57793(13) 0.0276(5) Uani 1 1 d . . . . .
H33 H -0.594450 -0.076011 0.554283 0.033 Uiso 1 1 calc R U . . .
C34 C -0.6109(2) 0.06920(19) 0.54244(12) 0.0264(5) Uani 1 1 d . . . . .
H34 H -0.633824 0.058951 0.493919 0.032 Uiso 1 1 calc R U . . .
C35 C -0.6019(2) 0.16432(17) 0.57658(11) 0.0216(4) Uani 1 1 d . . . . .
H35 H -0.617721 0.218833 0.551164 0.026 Uiso 1 1 calc R U . . .
C36 C -0.8223(2) 0.21899(19) 0.59593(12) 0.0260(5) Uani 1 1 d . . . . .
H36A H -0.816745 0.190851 0.553119 0.039 Uiso 1 1 calc R U . . .
H36B H -0.886281 0.247712 0.585691 0.039 Uiso 1 1 calc R U . . .
H36C H -0.840318 0.160410 0.623734 0.039 Uiso 1 1 calc R U . . .
C37 C -0.6944(2) 0.40751(18) 0.71342(12) 0.0240(4) Uani 1 1 d . . . . .
H37A H -0.717212 0.359974 0.746731 0.036 Uiso 1 1 calc R U . . .
H37B H -0.756884 0.436142 0.694017 0.036 Uiso 1 1 calc R U . . .
H37C H -0.618354 0.467716 0.736192 0.036 Uiso 1 1 calc R U . . .
C38 C -0.6342(2) 0.42318(18) 0.58231(11) 0.0230(4) Uani 1 1 d . . . . .
H38A H -0.558049 0.482897 0.605669 0.034 Uiso 1 1 calc R U . . .
H38B H -0.696710 0.452305 0.564195 0.034 Uiso 1 1 calc R U . . .
H38C H -0.625381 0.383805 0.544602 0.034 Uiso 1 1 calc R U . . .
C39 C -0.14463(19) 0.23467(17) 0.82382(10) 0.0177(4) Uani 1 1 d . . . . .
C40 C -0.2052(2) 0.14694(17) 0.85112(11) 0.0210(4) Uani 1 1 d . . . . .
H40 H -0.284827 0.100586 0.825859 0.025 Uiso 1 1 calc R U . . .
C41 C -0.1507(2) 0.12623(18) 0.91503(12) 0.0248(5) Uani 1 1 d . . . . .
H41 H -0.193377 0.066356 0.933671 0.030 Uiso 1 1 calc R U . . .
C42 C -0.0344(2) 0.19228(19) 0.95181(12) 0.0262(5) Uani 1 1 d . . . . .
H42 H 0.003131 0.177949 0.995596 0.031 Uiso 1 1 calc R U . . .
C43 C 0.0269(2) 0.27960(19) 0.92428(12) 0.0263(5) Uani 1 1 d . . . . .
H43 H 0.107109 0.324976 0.949116 0.032 Uiso 1 1 calc R U . . .
C44 C -0.0279(2) 0.30090(18) 0.86110(11) 0.0228(4) Uani 1 1 d . . . . .
H44 H 0.014513 0.361444 0.842842 0.027 Uiso 1 1 calc R U . . .
C45 C -0.2485(2) 0.03472(18) 0.69217(13) 0.0274(5) Uani 1 1 d . . . . .
H45A H -0.201931 0.017169 0.734052 0.041 Uiso 1 1 calc R U . . .
H45B H -0.244844 -0.003954 0.652259 0.041 Uiso 1 1 calc R U . . .
H45C H -0.332149 0.012690 0.691239 0.041 Uiso 1 1 calc R U . . .
C46 C -0.0246(2) 0.2172(2) 0.70054(14) 0.0307(5) Uani 1 1 d . . . . .
H46A H 0.013207 0.294394 0.697801 0.046 Uiso 1 1 calc R U . . .
H46B H -0.016947 0.173961 0.664176 0.046 Uiso 1 1 calc R U . . .
H46C H 0.014915 0.201207 0.745138 0.046 Uiso 1 1 calc R U . . .
C47 C -0.2624(2) 0.2161(2) 0.60758(12) 0.0296(5) Uani 1 1 d . . . . .
H47A H -0.346801 0.198858 0.603601 0.044 Uiso 1 1 calc R U . . .
H47B H -0.257272 0.173447 0.569936 0.044 Uiso 1 1 calc R U . . .
H47C H -0.224009 0.293493 0.605464 0.044 Uiso 1 1 calc R U . . .
C49 C 0.8983(2) 0.4723(2) 0.44381(13) 0.0318(5) Uani 1 1 d . . . . .
H49 H 0.828398 0.453068 0.405179 0.038 Uiso 1 1 calc R U . . .
C50 C 0.9982(2) 0.5626(2) 0.44760(13) 0.0317(5) Uani 1 1 d . . . . .
H50 H 0.997079 0.605779 0.411620 0.038 Uiso 1 1 calc R U . . .
C48 C 0.9001(2) 0.4098(2) 0.49625(13) 0.0314(5) Uani 1 1 d . . . . .
H48 H 0.831227 0.347647 0.493719 0.038 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C1 Si1 Si2 130.77(7) . . ?
C1 Si1 Si6 128.22(8) . . ?
Si2 Si1 Si6 90.47(3) . . ?
C1 Si1 Si4 126.81(7) . . ?
Si2 Si1 Si4 87.81(3) . . ?
Si6 Si1 Si4 75.19(2) . . ?
N1 Si2 Si3 124.28(7) . . ?
N1 Si2 Si1 120.68(7) . . ?
Si3 Si2 Si1 78.55(3) . . ?
N1 Si2 I1 106.02(6) . . ?
Si3 Si2 I1 108.54(3) . . ?
Si1 Si2 I1 117.13(3) . . ?
C2 Si3 Si2 125.99(8) . . ?
C2 Si3 Si4 132.62(8) . . ?
Si2 Si3 Si4 89.36(3) . . ?
C2 Si3 Si6 127.53(8) . . ?
Si2 Si3 Si6 89.61(3) . . ?
Si4 Si3 Si6 75.60(2) . . ?
N2 Si4 Si3 125.89(6) . . ?
N2 Si4 Si5 132.23(6) . . ?
Si3 Si4 Si5 93.92(3) . . ?
N2 Si4 Si1 123.75(6) . . ?
Si3 Si4 Si1 76.33(2) . . ?
Si5 Si4 Si1 87.28(3) . . ?
N3 Si5 N4 111.13(9) . . ?
N3 Si5 Si6 120.18(7) . . ?
N4 Si5 Si6 112.46(6) . . ?
N3 Si5 Si4 120.00(6) . . ?
N4 Si5 Si4 113.80(6) . . ?
Si6 Si5 Si4 74.99(2) . . ?
N5 Si6 Si1 127.80(6) . . ?
N5 Si6 Si5 130.68(7) . . ?
Si1 Si6 Si5 89.09(3) . . ?
N5 Si6 Si3 123.11(7) . . ?
Si1 Si6 Si3 76.92(3) . . ?
Si5 Si6 Si3 93.37(3) . . ?
N1 Si7 C11 107.66(10) . . ?
N1 Si7 C9 110.98(10) . . ?
C11 Si7 C9 108.21(12) . . ?
N1 Si7 C10 110.08(11) . . ?
C11 Si7 C10 111.06(12) . . ?
C9 Si7 C10 108.83(12) . . ?
N2 Si8 C19 108.69(10) . . ?
N2 Si8 C18 109.28(10) . . ?
C19 Si8 C18 108.25(11) . . ?
N2 Si8 C20 112.74(10) . . ?
C19 Si8 C20 110.11(11) . . ?
C18 Si8 C20 107.66(12) . . ?
N3 Si9 C27 114.68(10) . . ?
N3 Si9 C28 108.67(12) . . ?
C27 Si9 C28 106.68(15) . . ?
N3 Si9 C29 109.96(12) . . ?
C27 Si9 C29 107.55(13) . . ?
C28 Si9 C29 109.16(19) . . ?
N4 Si10 C37 106.97(10) . . ?
N4 Si10 C38 113.97(9) . . ?
C37 Si10 C38 107.58(10) . . ?
N4 Si10 C36 110.73(10) . . ?
C37 Si10 C36 110.77(11) . . ?
C38 Si10 C36 106.81(11) . . ?
N5 Si11 C46 110.11(10) . . ?
N5 Si11 C47 109.06(10) . . ?
C46 Si11 C47 110.87(12) . . ?
N5 Si11 C45 111.10(10) . . ?
C46 Si11 C45 105.58(11) . . ?
C47 Si11 C45 110.08(12) . . ?
C3 N1 Si2 117.19(14) . . ?
C3 N1 Si7 116.61(13) . . ?
Si2 N1 Si7 123.57(10) . . ?
C12 N2 Si4 118.77(13) . . ?
C12 N2 Si8 116.48(13) . . ?
Si4 N2 Si8 124.74(10) . . ?
C21 N3 Si5 115.37(13) . . ?
C21 N3 Si9 108.94(13) . . ?
Si5 N3 Si9 135.12(11) . . ?
C30 N4 Si5 118.83(14) . . ?
C30 N4 Si10 118.54(14) . . ?
Si5 N4 Si10 122.51(10) . . ?
C39 N5 Si6 115.47(13) . . ?
C39 N5 Si11 113.88(13) . . ?
Si6 N5 Si11 130.52(11) . . ?
Si3 C2 H2A 109.5 . . ?
Si3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C3 C4 118.4(2) . . ?
C8 C3 N1 119.8(2) . . ?
C4 C3 N1 121.8(2) . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
Si7 C9 H9A 109.5 . . ?
Si7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si7 C10 H10A 109.5 . . ?
Si7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si7 C11 H11A 109.5 . . ?
Si7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.68(19) . . ?
C17 C12 N2 120.92(19) . . ?
C13 C12 N2 120.38(19) . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.5(2) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
Si8 C18 H18A 109.5 . . ?
Si8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si8 C19 H19A 109.5 . . ?
Si8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si8 C20 H20A 109.5 . . ?
Si8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.4(2) . . ?
C26 C21 N3 120.8(2) . . ?
C22 C21 N3 120.7(2) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
Si9 C27 H27A 109.5 . . ?
Si9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si9 C28 H28A 109.5 . . ?
Si9 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si9 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si9 C29 H29A 109.5 . . ?
Si9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 117.53(19) . . ?
C31 C30 N4 121.38(19) . . ?
C35 C30 N4 121.07(19) . . ?
C32 C31 C30 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.7(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 118.9(2) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 120.8(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C30 120.9(2) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
Si10 C36 H36A 109.5 . . ?
Si10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si10 C37 H37A 109.5 . . ?
Si10 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si10 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si10 C38 H38A 109.5 . . ?
Si10 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si10 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 119.0(2) . . ?
C40 C39 N5 120.42(19) . . ?
C44 C39 N5 120.52(19) . . ?
C39 C40 C41 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.4(2) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 120.6(2) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
Si11 C45 H45A 109.5 . . ?
Si11 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si11 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si11 C46 H46A 109.5 . . ?
Si11 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si11 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si11 C47 H47A 109.5 . . ?
Si11 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si11 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C49 C48 119.9(2) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C48 120.0(2) . 2_766 ?
C49 C50 H50 120.0 . . ?
C48 C50 H50 120.0 2_766 . ?
C49 C48 C50 120.1(3) . 2_766 ?
C49 C48 H48 119.9 . . ?
C50 C48 H48 119.9 2_766 . ?
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
I1 Si2 2.5352(6) . ?
Si1 C1 1.866(2) . ?
Si1 Si2 2.3137(8) . ?
Si1 Si6 2.3335(8) . ?
Si1 Si4 2.3982(7) . ?
Si2 N1 1.7323(18) . ?
Si2 Si3 2.3096(8) . ?
Si3 C2 1.859(2) . ?
Si3 Si4 2.3380(8) . ?
Si3 Si6 2.3720(8) . ?
Si4 N2 1.7525(18) . ?
Si4 Si5 2.3778(7) . ?
Si5 N3 1.7394(18) . ?
Si5 N4 1.7537(18) . ?
Si5 Si6 2.3653(7) . ?
Si6 N5 1.7361(17) . ?
Si7 N1 1.7592(18) . ?
Si7 C11 1.852(2) . ?
Si7 C9 1.858(2) . ?
Si7 C10 1.859(2) . ?
Si8 N2 1.7593(18) . ?
Si8 C19 1.855(2) . ?
Si8 C18 1.859(2) . ?
Si8 C20 1.862(2) . ?
Si9 N3 1.7600(18) . ?
Si9 C27 1.846(3) . ?
Si9 C28 1.860(3) . ?
Si9 C29 1.873(3) . ?
Si10 N4 1.7629(18) . ?
Si10 C37 1.857(2) . ?
Si10 C38 1.861(2) . ?
Si10 C36 1.863(2) . ?
Si11 N5 1.7472(18) . ?
Si11 C46 1.850(2) . ?
Si11 C47 1.851(2) . ?
Si11 C45 1.858(2) . ?
N1 C3 1.433(3) . ?
N2 C12 1.431(3) . ?
N3 C21 1.441(3) . ?
N4 C30 1.419(3) . ?
N5 C39 1.442(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C8 1.385(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.367(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 C17 1.390(3) . ?
C12 C13 1.392(3) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.387(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.366(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.394(3) . ?
C30 C35 1.401(3) . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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 C40 1.383(3) . ?
C39 C44 1.389(3) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 C50 1.379(4) . ?
C49 C48 1.381(4) . ?
C49 H49 0.9500 . ?
C50 C48 1.382(4) 2_766 ?
C50 H50 0.9500 . ?
C48 H48 0.9500 . ?
