#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/64/1516432.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_1516432
loop_
_publ_author_name
'Han, Won-Sik'
'Son, Ho-Jin'
'Wee, Kyung-Ryang'
'Min, Kyoung-Tae'
'Kwon, Soonnam'
'Suh, Il-Hwan'
'Choi, Seung-Hoon'
'Jung, Dong Hyun'
'Kang, Sang Ook'
_publ_section_title
;
 Silicon-Based Blue Phosphorescence Host Materials: Structure and
 Photophysical Property Relationship on Methyl/Phenylsilanes Adorned with
 4-(N-Carbazolyl)phenyl Groups and Optimization of Their
 Electroluminescence by Peripheral 4-(N-Carbazolyl)phenyl Numbers
;
_journal_issue                   45
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              19686
_journal_paper_doi               10.1021/jp907104j
_journal_volume                  113
_journal_year                    2009
_chemical_formula_sum            'C48 H34 N2 Si'
_chemical_formula_weight         666.59
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.527(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   17.632(4)
_cell_length_b                   20.248(4)
_cell_length_c                   30.810(6)
_cell_measurement_reflns_used    4802
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      2.14
_cell_measurement_theta_min      2.20
_cell_volume                     10778(4)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.1442
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            46899
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.9748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4199
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.287
_refine_ls_extinction_coef       0.0221(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         13433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.2057
_refine_ls_R_factor_gt           0.1165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1760P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.3219
_reflns_number_gt                5990
_reflns_number_total             13433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp907104j_si_002.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1516432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 0.33014(5) 0.17487(5) 0.31495(3) 0.0435(3) Uani 1 1 d .
Si2 Si 0.0000 0.03260(7) 0.2500 0.0499(4) Uani 1 2 d S
N1 N 0.36497(17) -0.01284(15) 0.16529(9) 0.0503(7) Uani 1 1 d .
N2 N 0.26401(18) 0.00519(16) 0.46692(9) 0.0563(8) Uani 1 1 d .
N3 N 0.05240(17) 0.20641(14) 0.09681(9) 0.0515(7) Uani 1 1 d .
C1 C 0.4172(2) 0.22857(18) 0.33421(11) 0.0496(8) Uani 1 1 d .
C2 C 0.24570(19) 0.22836(16) 0.29235(10) 0.0433(8) Uani 1 1 d .
C3 C 0.34463(19) 0.11635(17) 0.27019(11) 0.0461(8) Uani 1 1 d .
C4 C 0.31036(19) 0.12526(17) 0.36291(10) 0.0446(8) Uani 1 1 d .
C5 C 0.4535(3) 0.2305(3) 0.37731(16) 0.109(2) Uani 1 1 d .
H5 H 0.4380 0.2018 0.3974 0.131 Uiso 1 1 calc R
C6 C 0.5134(4) 0.2744(4) 0.3921(2) 0.150(3) Uani 1 1 d .
H6 H 0.5350 0.2762 0.4222 0.180 Uiso 1 1 calc R
C7 C 0.5407(3) 0.3141(3) 0.36427(19) 0.0902(16) Uani 1 1 d .
H7 H 0.5809 0.3433 0.3747 0.108 Uiso 1 1 calc R
C8 C 0.5094(3) 0.3111(2) 0.3211(2) 0.0918(16) Uani 1 1 d .
H8 H 0.5288 0.3374 0.3011 0.110 Uiso 1 1 calc R
C9 C 0.4485(3) 0.2690(2) 0.30634(16) 0.0830(14) Uani 1 1 d .
H9 H 0.4275 0.2677 0.2762 0.100 Uiso 1 1 calc R
C10 C 0.2233(3) 0.28043(19) 0.31662(13) 0.0655(11) Uani 1 1 d .
H10 H 0.2517 0.2893 0.3448 0.079 Uiso 1 1 calc R
C11 C 0.1598(3) 0.3191(2) 0.29972(16) 0.0777(13) Uani 1 1 d .
H11 H 0.1453 0.3527 0.3170 0.093 Uiso 1 1 calc R
C12 C 0.1181(3) 0.3087(2) 0.25802(16) 0.0751(12) Uani 1 1 d .
H12 H 0.0756 0.3351 0.2467 0.090 Uiso 1 1 calc R
C13 C 0.1395(3) 0.2595(2) 0.23348(15) 0.0790(13) Uani 1 1 d .
H13 H 0.1120 0.2525 0.2048 0.095 Uiso 1 1 calc R
C14 C 0.2012(2) 0.2196(2) 0.25030(13) 0.0632(11) Uani 1 1 d .
H14 H 0.2136 0.1854 0.2328 0.076 Uiso 1 1 calc R
C15 C 0.3029(2) 0.05728(18) 0.26304(11) 0.0527(9) Uani 1 1 d .
H15 H 0.2695 0.0463 0.2818 0.063 Uiso 1 1 calc R
C16 C 0.3098(2) 0.01492(18) 0.22913(12) 0.0529(9) Uani 1 1 d .
H16 H 0.2821 -0.0245 0.2256 0.064 Uiso 1 1 calc R
C17 C 0.3576(2) 0.03060(17) 0.20033(11) 0.0463(8) Uani 1 1 d .
C18 C 0.3997(2) 0.08832(19) 0.20632(13) 0.0637(11) Uani 1 1 d .
H18 H 0.4322 0.0993 0.1871 0.076 Uiso 1 1 calc R
C19 C 0.3934(3) 0.1297(2) 0.24089(13) 0.0656(11) Uani 1 1 d .
H19 H 0.4230 0.1681 0.2448 0.079 Uiso 1 1 calc R
C20 C 0.3046(2) -0.03679(19) 0.13313(12) 0.0549(9) Uani 1 1 d .
C21 C 0.2269(2) -0.0243(2) 0.12735(15) 0.0775(13) Uani 1 1 d .
H21 H 0.2073 0.0037 0.1464 0.093 Uiso 1 1 calc R
C22 C 0.1789(3) -0.0548(3) 0.09229(19) 0.1042(18) Uani 1 1 d .
H22 H 0.1259 -0.0474 0.0878 0.125 Uiso 1 1 calc R
C23 C 0.2074(3) -0.0957(3) 0.06393(18) 0.1017(18) Uani 1 1 d .
H23 H 0.1732 -0.1151 0.0405 0.122 Uiso 1 1 calc R
C24 C 0.2843(3) -0.1086(2) 0.06922(15) 0.0809(13) Uani 1 1 d .
H24 H 0.3030 -0.1367 0.0499 0.097 Uiso 1 1 calc R
C25 C 0.3347(2) -0.07842(19) 0.10454(12) 0.0562(9) Uani 1 1 d .
C26 C 0.4169(2) -0.08085(17) 0.12025(12) 0.0521(9) Uani 1 1 d .
C27 C 0.4771(3) -0.11462(19) 0.10705(14) 0.0673(12) Uani 1 1 d .
H27 H 0.4671 -0.1412 0.0819 0.081 Uiso 1 1 calc R
C28 C 0.5514(3) -0.1087(2) 0.13121(16) 0.0735(13) Uani 1 1 d .
H28 H 0.5916 -0.1313 0.1224 0.088 Uiso 1 1 calc R
C29 C 0.5664(2) -0.0690(2) 0.16866(15) 0.0679(11) Uani 1 1 d .
H29 H 0.6168 -0.0659 0.1848 0.081 Uiso 1 1 calc R
C30 C 0.5084(2) -0.03405(18) 0.18260(13) 0.0545(9) Uani 1 1 d .
H30 H 0.5189 -0.0074 0.2076 0.065 Uiso 1 1 calc R
C31 C 0.4337(2) -0.04029(16) 0.15777(11) 0.0459(8) Uani 1 1 d .
C32 C 0.3541(2) 0.06896(18) 0.37716(11) 0.0503(9) Uani 1 1 d .
H32 H 0.3943 0.0575 0.3632 0.060 Uiso 1 1 calc R
C33 C 0.3399(2) 0.02980(18) 0.41111(11) 0.0508(9) Uani 1 1 d .
H33 H 0.3696 -0.0078 0.4193 0.061 Uiso 1 1 calc R
C34 C 0.28175(19) 0.04620(18) 0.43289(11) 0.0476(8) Uani 1 1 d .
C35 C 0.2392(2) 0.1025(2) 0.42101(12) 0.0598(10) Uani 1 1 d .
H35 H 0.2018 0.1154 0.4367 0.072 Uiso 1 1 calc R
C36 C 0.2520(2) 0.14017(19) 0.38559(12) 0.0557(9) Uani 1 1 d .
H36 H 0.2205 0.1765 0.3768 0.067 Uiso 1 1 calc R
C37 C 0.1903(2) -0.0196(2) 0.46847(13) 0.0644(11) Uani 1 1 d .
C38 C 0.1206(3) -0.0077(3) 0.44095(16) 0.0908(16) Uani 1 1 d .
H38 H 0.1157 0.0213 0.4171 0.109 Uiso 1 1 calc R
C39 C 0.0575(4) -0.0414(4) 0.4506(2) 0.132(3) Uani 1 1 d .
H39 H 0.0093 -0.0350 0.4324 0.158 Uiso 1 1 calc R
C40 C 0.0630(5) -0.0836(4) 0.4856(3) 0.137(3) Uani 1 1 d .
H40 H 0.0189 -0.1047 0.4910 0.165 Uiso 1 1 calc R
C41 C 0.1319(4) -0.0946(3) 0.5124(2) 0.110(2) Uani 1 1 d .
H41 H 0.1355 -0.1234 0.5362 0.133 Uiso 1 1 calc R
C42 C 0.1974(3) -0.0633(2) 0.50444(14) 0.0755(13) Uani 1 1 d .
C43 C 0.2771(3) -0.06530(19) 0.52525(13) 0.0672(12) Uani 1 1 d .
C44 C 0.3195(4) -0.0982(2) 0.56251(15) 0.0897(17) Uani 1 1 d .
H44 H 0.2945 -0.1263 0.5790 0.108 Uiso 1 1 calc R
C45 C 0.3980(4) -0.0886(3) 0.57444(15) 0.0978(19) Uani 1 1 d .
H45 H 0.4265 -0.1111 0.5986 0.117 Uiso 1 1 calc R
C46 C 0.4345(3) -0.0461(3) 0.55097(14) 0.0883(16) Uani 1 1 d .
H46 H 0.4875 -0.0397 0.5601 0.106 Uiso 1 1 calc R
C47 C 0.3962(3) -0.0123(2) 0.51437(13) 0.0681(11) Uani 1 1 d .
H47 H 0.4221 0.0164 0.4988 0.082 Uiso 1 1 calc R
C48 C 0.3175(2) -0.02299(18) 0.50183(11) 0.0562(10) Uani 1 1 d .
C49 C 0.0855(2) -0.02104(18) 0.27124(12) 0.0522(9) Uani 1 1 d .
C50 C 0.0178(2) 0.08678(18) 0.20377(12) 0.0523(9) Uani 1 1 d .
C51 C 0.1265(2) -0.0176(2) 0.31458(15) 0.0678(11) Uani 1 1 d .
H51 H 0.1128 0.0144 0.3333 0.081 Uiso 1 1 calc R
C52 C 0.1865(3) -0.0596(3) 0.33089(18) 0.0852(14) Uani 1 1 d .
H52 H 0.2115 -0.0565 0.3604 0.102 Uiso 1 1 calc R
C53 C 0.2095(3) -0.1060(3) 0.3040(2) 0.0838(14) Uani 1 1 d .
H53 H 0.2504 -0.1342 0.3150 0.101 Uiso 1 1 calc R
C54 C 0.1717(3) -0.1105(2) 0.26070(18) 0.0797(14) Uani 1 1 d .
H54 H 0.1876 -0.1413 0.2420 0.096 Uiso 1 1 calc R
C55 C 0.1100(3) -0.0692(2) 0.24488(14) 0.0651(11) Uani 1 1 d .
H55 H 0.0840 -0.0737 0.2156 0.078 Uiso 1 1 calc R
C56 C 0.0747(3) 0.0726(2) 0.17956(14) 0.0686(12) Uani 1 1 d .
H56 H 0.1071 0.0366 0.1877 0.082 Uiso 1 1 calc R
C57 C 0.0842(3) 0.11037(19) 0.14387(13) 0.0678(12) Uani 1 1 d .
H57 H 0.1212 0.0987 0.1276 0.081 Uiso 1 1 calc R
C58 C 0.0390(2) 0.16547(18) 0.13240(11) 0.0519(9) Uani 1 1 d .
C59 C -0.0172(2) 0.18149(18) 0.15590(12) 0.0545(9) Uani 1 1 d .
H59 H -0.0478 0.2188 0.1483 0.065 Uiso 1 1 calc R
C60 C -0.0278(2) 0.14254(18) 0.19036(12) 0.0572(10) Uani 1 1 d .
H60 H -0.0668 0.1535 0.2055 0.069 Uiso 1 1 calc R
C61 C 0.1232(2) 0.23248(18) 0.09249(11) 0.0516(9) Uani 1 1 d .
C62 C 0.1952(2) 0.2272(2) 0.12062(13) 0.0636(11) Uani 1 1 d .
H62 H 0.2020 0.2024 0.1465 0.076 Uiso 1 1 calc R
C63 C 0.2558(3) 0.2604(3) 0.10856(18) 0.0862(14) Uani 1 1 d .
H63 H 0.3045 0.2581 0.1269 0.103 Uiso 1 1 calc R
C64 C 0.2464(3) 0.2973(3) 0.0698(2) 0.0966(17) Uani 1 1 d .
H64 H 0.2888 0.3183 0.0623 0.116 Uiso 1 1 calc R
C65 C 0.1753(3) 0.3029(2) 0.04266(17) 0.0820(14) Uani 1 1 d .
H65 H 0.1692 0.3280 0.0169 0.098 Uiso 1 1 calc R
C66 C 0.1120(2) 0.27087(18) 0.05378(12) 0.0560(10) Uani 1 1 d .
C67 C 0.0317(3) 0.26819(19) 0.03448(12) 0.0597(10) Uani 1 1 d .
C68 C -0.0144(3) 0.2969(2) -0.00295(15) 0.0808(14) Uani 1 1 d .
H68 H 0.0076 0.3240 -0.0215 0.097 Uiso 1 1 calc R
C69 C -0.0917(3) 0.2849(3) -0.01193(17) 0.0979(17) Uani 1 1 d .
H69 H -0.1227 0.3049 -0.0364 0.117 Uiso 1 1 calc R
C70 C -0.1251(3) 0.2436(3) 0.01448(18) 0.0934(16) Uani 1 1 d .
H70 H -0.1780 0.2352 0.0069 0.112 Uiso 1 1 calc R
C71 C -0.0821(3) 0.2147(2) 0.05168(15) 0.0724(12) Uani 1 1 d .
H71 H -0.1050 0.1874 0.0697 0.087 Uiso 1 1 calc R
C72 C -0.0043(2) 0.22748(18) 0.06136(12) 0.0542(9) 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0820 0.0700 '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
C2 Si1 C3 108.02(15) . .
C2 Si1 C4 110.22(15) . .
C3 Si1 C4 108.37(15) . .
C2 Si1 C1 108.88(16) . .
C3 Si1 C1 112.08(15) . .
C4 Si1 C1 109.26(15) . .
C49 Si2 C49 108.9(2) 2 .
C49 Si2 C50 108.68(16) 2 .
C49 Si2 C50 111.16(15) . .
C49 Si2 C50 111.16(15) 2 2
C49 Si2 C50 108.68(16) . 2
C50 Si2 C50 108.3(2) . 2
C20 N1 C31 108.1(3) . .
C20 N1 C17 125.9(3) . .
C31 N1 C17 126.0(3) . .
C48 N2 C37 108.3(3) . .
C48 N2 C34 126.2(3) . .
C37 N2 C34 125.2(3) . .
C61 N3 C72 109.1(3) . .
C61 N3 C58 125.7(3) . .
C72 N3 C58 125.2(3) . .
C5 C1 C9 115.0(4) . .
C5 C1 Si1 121.6(3) . .
C9 C1 Si1 123.4(3) . .
C14 C2 C10 115.5(3) . .
C14 C2 Si1 122.5(3) . .
C10 C2 Si1 122.1(3) . .
C19 C3 C15 116.0(3) . .
C19 C3 Si1 123.2(3) . .
C15 C3 Si1 120.8(2) . .
C36 C4 C32 115.9(3) . .
C36 C4 Si1 123.6(3) . .
C32 C4 Si1 120.4(2) . .
C1 C5 C6 121.5(5) . .
C1 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C7 C6 C5 121.6(5) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C6 C7 C8 118.9(5) . .
C6 C7 H7 120.6 . .
C8 C7 H7 120.6 . .
C7 C8 C9 119.9(5) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C8 C9 C1 123.0(5) . .
C8 C9 H9 118.5 . .
C1 C9 H9 118.5 . .
C11 C10 C2 121.5(4) . .
C11 C10 H10 119.3 . .
C2 C10 H10 119.3 . .
C12 C11 C10 120.8(4) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C13 C12 C11 118.9(4) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C12 C13 C14 120.9(4) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C13 C14 C2 122.4(4) . .
C13 C14 H14 118.8 . .
C2 C14 H14 118.8 . .
C16 C15 C3 121.9(3) . .
C16 C15 H15 119.0 . .
C3 C15 H15 119.0 . .
C15 C16 C17 120.2(3) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 119.5(3) . .
C18 C17 N1 120.0(3) . .
C16 C17 N1 120.5(3) . .
C19 C18 C17 119.7(3) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 C3 122.6(4) . .
C18 C19 H19 118.7 . .
C3 C19 H19 118.7 . .
C21 C20 N1 129.3(4) . .
C21 C20 C25 121.7(4) . .
N1 C20 C25 109.0(3) . .
C20 C21 C22 117.5(4) . .
C20 C21 H21 121.3 . .
C22 C21 H21 121.3 . .
C23 C22 C21 121.7(5) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C24 C23 C22 121.6(5) . .
C24 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
C23 C24 C25 118.2(4) . .
C23 C24 H24 120.9 . .
C25 C24 H24 120.9 . .
C20 C25 C24 119.4(4) . .
C20 C25 C26 107.1(3) . .
C24 C25 C26 133.5(4) . .
C27 C26 C31 118.8(4) . .
C27 C26 C25 134.2(4) . .
C31 C26 C25 106.9(3) . .
C28 C27 C26 119.9(4) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C29 120.2(4) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C30 C29 C28 121.7(4) . .
C30 C29 H29 119.1 . .
C28 C29 H29 119.1 . .
C29 C30 C31 117.5(4) . .
C29 C30 H30 121.3 . .
C31 C30 H30 121.3 . .
C30 C31 N1 129.2(3) . .
C30 C31 C26 121.9(3) . .
N1 C31 C26 108.9(3) . .
C33 C32 C4 122.5(3) . .
C33 C32 H32 118.8 . .
C4 C32 H32 118.8 . .
C34 C33 C32 120.0(3) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 119.4(3) . .
C33 C34 N2 121.0(3) . .
C35 C34 N2 119.5(3) . .
C34 C35 C36 120.0(3) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C4 122.1(3) . .
C35 C36 H36 119.0 . .
C4 C36 H36 119.0 . .
C38 C37 N2 129.8(4) . .
C38 C37 C42 121.9(4) . .
N2 C37 C42 108.3(4) . .
C37 C38 C39 116.1(5) . .
C37 C38 H38 121.9 . .
C39 C38 H38 121.9 . .
C40 C39 C38 123.0(6) . .
C40 C39 H39 118.5 . .
C38 C39 H39 118.5 . .
C41 C40 C39 120.1(6) . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C42 120.1(6) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C37 118.8(5) . .
C41 C42 C43 133.8(5) . .
C37 C42 C43 107.4(4) . .
C48 C43 C44 117.9(5) . .
C48 C43 C42 107.9(4) . .
C44 C43 C42 134.2(4) . .
C45 C44 C43 119.6(5) . .
C45 C44 H44 120.2 . .
C43 C44 H44 120.2 . .
C46 C45 C44 120.3(5) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C45 C46 C47 122.8(5) . .
C45 C46 H46 118.6 . .
C47 C46 H46 118.6 . .
C46 C47 C48 117.0(4) . .
C46 C47 H47 121.5 . .
C48 C47 H47 121.5 . .
C47 C48 N2 129.4(3) . .
C47 C48 C43 122.4(4) . .
N2 C48 C43 108.1(4) . .
C51 C49 C55 115.7(4) . .
C51 C49 Si2 122.5(3) . .
C55 C49 Si2 121.7(3) . .
C56 C50 C60 116.1(3) . .
C56 C50 Si2 122.2(3) . .
C60 C50 Si2 121.6(3) . .
C52 C51 C49 122.4(4) . .
C52 C51 H51 118.8 . .
C49 C51 H51 118.8 . .
C53 C52 C51 120.3(5) . .
C53 C52 H52 119.8 . .
C51 C52 H52 119.8 . .
C52 C53 C54 119.4(5) . .
C52 C53 H53 120.3 . .
C54 C53 H53 120.3 . .
C53 C54 C55 119.9(5) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C54 C55 C49 122.2(4) . .
C54 C55 H55 118.9 . .
C49 C55 H55 118.9 . .
C57 C56 C50 121.9(4) . .
C57 C56 H56 119.0 . .
C50 C56 H56 119.0 . .
C58 C57 C56 119.9(3) . .
C58 C57 H57 120.1 . .
C56 C57 H57 120.1 . .
C57 C58 C59 119.8(3) . .
C57 C58 N3 119.4(3) . .
C59 C58 N3 120.8(3) . .
C60 C59 C58 119.9(3) . .
C60 C59 H59 120.1 . .
C58 C59 H59 120.1 . .
C59 C60 C50 122.4(3) . .
C59 C60 H60 118.8 . .
C50 C60 H60 118.8 . .
N3 C61 C62 129.7(3) . .
N3 C61 C66 108.4(3) . .
C62 C61 C66 121.8(4) . .
C63 C62 C61 117.2(4) . .
C63 C62 H62 121.4 . .
C61 C62 H62 121.4 . .
C62 C63 C64 121.9(5) . .
C62 C63 H63 119.1 . .
C64 C63 H63 119.1 . .
C65 C64 C63 120.6(4) . .
C65 C64 H64 119.7 . .
C63 C64 H64 119.7 . .
C64 C65 C66 119.6(4) . .
C64 C65 H65 120.2 . .
C66 C65 H65 120.2 . .
C65 C66 C61 118.9(4) . .
C65 C66 C67 134.0(4) . .
C61 C66 C67 107.0(3) . .
C68 C67 C72 118.3(4) . .
C68 C67 C66 134.0(4) . .
C72 C67 C66 107.7(3) . .
C69 C68 C67 119.2(5) . .
C69 C68 H68 120.4 . .
C67 C68 H68 120.4 . .
C68 C69 C70 121.3(5) . .
C68 C69 H69 119.4 . .
C70 C69 H69 119.4 . .
C71 C70 C69 121.4(5) . .
C71 C70 H70 119.3 . .
C69 C70 H70 119.3 . .
C72 C71 C70 117.6(5) . .
C72 C71 H71 121.2 . .
C70 C71 H71 121.2 . .
C71 C72 N3 130.1(4) . .
C71 C72 C67 122.2(4) . .
N3 C72 C67 107.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C2 1.860(4) .
Si1 C3 1.874(3) .
Si1 C4 1.876(3) .
Si1 C1 1.877(4) .
Si2 C49 1.868(4) 2
Si2 C49 1.868(4) .
Si2 C50 1.873(4) .
Si2 C50 1.873(4) 2
N1 C20 1.389(5) .
N1 C31 1.394(4) .
N1 C17 1.418(4) .
N2 C48 1.402(5) .
N2 C37 1.403(5) .
N2 C34 1.420(4) .
N3 C61 1.386(5) .
N3 C72 1.392(5) .
N3 C58 1.431(4) .
C1 C5 1.355(6) .
C1 C9 1.379(5) .
C2 C14 1.385(5) .
C2 C10 1.395(5) .
C3 C19 1.392(5) .
C3 C15 1.398(5) .
C4 C36 1.388(4) .
C4 C32 1.397(5) .
C5 C6 1.385(7) .
C5 H5 0.9300 .
C6 C7 1.334(7) .
C6 H6 0.9300 .
C7 C8 1.334(7) .
C7 H7 0.9300 .
C8 C9 1.376(7) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.380(6) .
C10 H10 0.9300 .
C11 C12 1.363(6) .
C11 H11 0.9300 .
C12 C13 1.350(6) .
C12 H12 0.9300 .
C13 C14 1.370(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.376(5) .
C15 H15 0.9300 .
C16 C17 1.378(4) .
C16 H16 0.9300 .
C17 C18 1.377(5) .
C18 C19 1.377(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.368(5) .
C20 C25 1.399(5) .
C21 C22 1.377(6) .
C21 H21 0.9300 .
C22 C23 1.370(7) .
C22 H22 0.9300 .
C23 C24 1.359(7) .
C23 H23 0.9300 .
C24 C25 1.400(6) .
C24 H24 0.9300 .
C25 C26 1.434(5) .
C26 C27 1.389(5) .
C26 C31 1.401(5) .
C27 C28 1.377(6) .
C27 H27 0.9300 .
C28 C29 1.387(6) .
C28 H28 0.9300 .
C29 C30 1.380(5) .
C29 H29 0.9300 .
C30 C31 1.390(5) .
C30 H30 0.9300 .
C32 C33 1.375(5) .
C32 H32 0.9300 .
C33 C34 1.373(4) .
C33 H33 0.9300 .
C34 C35 1.374(5) .
C35 C36 1.386(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.368(6) .
C37 C42 1.404(6) .
C38 C39 1.387(7) .
C38 H38 0.9300 .
C39 C40 1.364(9) .
C39 H39 0.9300 .
C40 C41 1.344(9) .
C40 H40 0.9300 .
C41 C42 1.382(7) .
C41 H41 0.9300 .
C42 C43 1.423(7) .
C43 C48 1.402(5) .
C43 C44 1.406(6) .
C44 C45 1.374(8) .
C44 H44 0.9300 .
C45 C46 1.364(8) .
C45 H45 0.9300 .
C46 C47 1.375(6) .
C46 H46 0.9300 .
C47 C48 1.381(6) .
C47 H47 0.9300 .
C49 C51 1.387(5) .
C49 C55 1.391(5) .
C50 C56 1.394(5) .
C50 C60 1.399(5) .
C51 C52 1.372(6) .
C51 H51 0.9300 .
C52 C53 1.366(7) .
C52 H52 0.9300 .
C53 C54 1.370(7) .
C53 H53 0.9300 .
C54 C55 1.382(6) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 C57 1.377(5) .
C56 H56 0.9300 .
C57 C58 1.376(5) .
C57 H57 0.9300 .
C58 C59 1.377(5) .
C59 C60 1.366(5) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 C62 1.391(5) .
C61 C66 1.404(5) .
C62 C63 1.375(6) .
C62 H62 0.9300 .
C63 C64 1.391(7) .
C63 H63 0.9300 .
C64 C65 1.364(7) .
C64 H64 0.9300 .
C65 C66 1.392(6) .
C65 H65 0.9300 .
C66 C67 1.424(6) .
C67 C68 1.398(6) .
C67 C72 1.406(5) .
C68 C69 1.357(7) .
C68 H68 0.9300 .
C69 C70 1.378(7) .
C69 H69 0.9300 .
C70 C71 1.373(7) .
C70 H70 0.9300 .
C71 C72 1.369(6) .
C71 H71 0.9300 .
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
C2 Si1 C1 C5 117.1(5) .
C3 Si1 C1 C5 -123.5(4) .
C4 Si1 C1 C5 -3.3(5) .
C2 Si1 C1 C9 -62.4(4) .
C3 Si1 C1 C9 57.1(4) .
C4 Si1 C1 C9 177.2(3) .
C3 Si1 C2 C14 4.2(4) .
C4 Si1 C2 C14 -114.0(3) .
C1 Si1 C2 C14 126.1(3) .
C3 Si1 C2 C10 -175.4(3) .
C4 Si1 C2 C10 66.4(3) .
C1 Si1 C2 C10 -53.4(3) .
C2 Si1 C3 C19 92.0(3) .
C4 Si1 C3 C19 -148.6(3) .
C1 Si1 C3 C19 -28.0(4) .
C2 Si1 C3 C15 -84.7(3) .
C4 Si1 C3 C15 34.7(3) .
C1 Si1 C3 C15 155.4(3) .
C2 Si1 C4 C36 -16.8(4) .
C3 Si1 C4 C36 -134.9(3) .
C1 Si1 C4 C36 102.8(3) .
C2 Si1 C4 C32 161.6(3) .
C3 Si1 C4 C32 43.6(3) .
C1 Si1 C4 C32 -78.8(3) .
C9 C1 C5 C6 5.3(9) .
Si1 C1 C5 C6 -174.2(6) .
C1 C5 C6 C7 -3.7(12) .
C5 C6 C7 C8 -0.1(12) .
C6 C7 C8 C9 2.0(9) .
C7 C8 C9 C1 -0.1(8) .
C5 C1 C9 C8 -3.5(7) .
Si1 C1 C9 C8 176.0(4) .
C14 C2 C10 C11 1.4(6) .
Si1 C2 C10 C11 -179.0(3) .
C2 C10 C11 C12 -1.8(7) .
C10 C11 C12 C13 0.5(7) .
C11 C12 C13 C14 1.3(7) .
C12 C13 C14 C2 -1.7(7) .
C10 C2 C14 C13 0.3(6) .
Si1 C2 C14 C13 -179.3(4) .
C19 C3 C15 C16 0.1(5) .
Si1 C3 C15 C16 177.0(3) .
C3 C15 C16 C17 -1.4(6) .
C15 C16 C17 C18 1.4(6) .
C15 C16 C17 N1 -180.0(3) .
C20 N1 C17 C18 -126.2(4) .
C31 N1 C17 C18 55.5(5) .
C20 N1 C17 C16 55.1(5) .
C31 N1 C17 C16 -123.1(4) .
C16 C17 C18 C19 -0.1(6) .
N1 C17 C18 C19 -178.8(4) .
C17 C18 C19 C3 -1.2(7) .
C15 C3 C19 C18 1.2(6) .
Si1 C3 C19 C18 -175.6(3) .
C31 N1 C20 C21 179.3(4) .
C17 N1 C20 C21 0.8(6) .
C31 N1 C20 C25 -1.2(4) .
C17 N1 C20 C25 -179.7(3) .
N1 C20 C21 C22 179.9(5) .
C25 C20 C21 C22 0.5(7) .
C20 C21 C22 C23 -0.5(9) .
C21 C22 C23 C24 0.5(10) .
C22 C23 C24 C25 -0.5(9) .
C21 C20 C25 C24 -0.5(6) .
N1 C20 C25 C24 180.0(4) .
C21 C20 C25 C26 -179.6(4) .
N1 C20 C25 C26 0.9(4) .
C23 C24 C25 C20 0.5(7) .
C23 C24 C25 C26 179.3(5) .
C20 C25 C26 C27 177.5(4) .
C24 C25 C26 C27 -1.4(8) .
C20 C25 C26 C31 -0.3(4) .
C24 C25 C26 C31 -179.1(4) .
C31 C26 C27 C28 1.0(6) .
C25 C26 C27 C28 -176.5(4) .
C26 C27 C28 C29 0.0(7) .
C27 C28 C29 C30 -0.7(7) .
C28 C29 C30 C31 0.4(6) .
C29 C30 C31 N1 177.3(3) .
C29 C30 C31 C26 0.7(5) .
C20 N1 C31 C30 -176.0(4) .
C17 N1 C31 C30 2.5(6) .
C20 N1 C31 C26 1.0(4) .
C17 N1 C31 C26 179.5(3) .
C27 C26 C31 C30 -1.4(5) .
C25 C26 C31 C30 176.8(3) .
C27 C26 C31 N1 -178.7(3) .
C25 C26 C31 N1 -0.5(4) .
C36 C4 C32 C33 1.0(5) .
Si1 C4 C32 C33 -177.6(3) .
C4 C32 C33 C34 -1.2(6) .
C32 C33 C34 C35 -1.2(6) .
C32 C33 C34 N2 177.6(3) .
C48 N2 C34 C33 46.0(5) .
C37 N2 C34 C33 -126.9(4) .
C48 N2 C34 C35 -135.3(4) .
C37 N2 C34 C35 51.9(5) .
C33 C34 C35 C36 3.8(6) .
N2 C34 C35 C36 -175.0(3) .
C34 C35 C36 C4 -4.1(6) .
C32 C4 C36 C35 1.7(6) .
Si1 C4 C36 C35 -179.8(3) .
C48 N2 C37 C38 -178.5(5) .
C34 N2 C37 C38 -4.5(7) .
C48 N2 C37 C42 0.1(5) .
C34 N2 C37 C42 174.0(3) .
N2 C37 C38 C39 178.3(5) .
C42 C37 C38 C39 -0.1(8) .
C37 C38 C39 C40 0.8(10) .
C38 C39 C40 C41 -0.8(12) .
C39 C40 C41 C42 0.0(11) .
C40 C41 C42 C37 0.6(9) .
C40 C41 C42 C43 -178.3(6) .
C38 C37 C42 C41 -0.6(7) .
N2 C37 C42 C41 -179.3(4) .
C38 C37 C42 C43 178.6(4) .
N2 C37 C42 C43 0.0(5) .
C41 C42 C43 C48 179.1(5) .
C37 C42 C43 C48 0.0(5) .
C41 C42 C43 C44 -2.3(9) .
C37 C42 C43 C44 178.6(4) .
C48 C43 C44 C45 -0.6(6) .
C42 C43 C44 C45 -179.1(5) .
C43 C44 C45 C46 1.6(7) .
C44 C45 C46 C47 -1.4(8) .
C45 C46 C47 C48 0.1(7) .
C46 C47 C48 N2 178.6(4) .
C46 C47 C48 C43 0.9(6) .
C37 N2 C48 C47 -178.0(4) .
C34 N2 C48 C47 8.1(6) .
C37 N2 C48 C43 -0.1(4) .
C34 N2 C48 C43 -173.9(3) .
C44 C43 C48 C47 -0.7(6) .
C42 C43 C48 C47 178.1(4) .
C44 C43 C48 N2 -178.8(3) .
C42 C43 C48 N2 0.1(4) .
C49 Si2 C49 C51 -121.9(3) 2
C50 Si2 C49 C51 118.4(3) .
C50 Si2 C49 C51 -0.7(4) 2
C49 Si2 C49 C55 55.3(3) 2
C50 Si2 C49 C55 -64.4(3) .
C50 Si2 C49 C55 176.5(3) 2
C49 Si2 C50 C56 -100.0(4) 2
C49 Si2 C50 C56 19.8(4) .
C50 Si2 C50 C56 139.2(4) 2
C49 Si2 C50 C60 77.3(3) 2
C49 Si2 C50 C60 -162.9(3) .
C50 Si2 C50 C60 -43.6(3) 2
C55 C49 C51 C52 -1.2(6) .
Si2 C49 C51 C52 176.1(3) .
C49 C51 C52 C53 1.8(7) .
C51 C52 C53 C54 -0.6(7) .
C52 C53 C54 C55 -1.2(7) .
C53 C54 C55 C49 1.9(7) .
C51 C49 C55 C54 -0.6(6) .
Si2 C49 C55 C54 -177.9(3) .
C60 C50 C56 C57 -1.4(6) .
Si2 C50 C56 C57 175.9(3) .
C50 C56 C57 C58 2.7(7) .
C56 C57 C58 C59 -1.9(6) .
C56 C57 C58 N3 176.5(4) .
C61 N3 C58 C57 -51.6(5) .
C72 N3 C58 C57 129.8(4) .
C61 N3 C58 C59 126.8(4) .
C72 N3 C58 C59 -51.8(5) .
C57 C58 C59 C60 -0.2(6) .
N3 C58 C59 C60 -178.5(3) .
C58 C59 C60 C50 1.4(6) .
C56 C50 C60 C59 -0.6(6) .
Si2 C50 C60 C59 -178.0(3) .
C72 N3 C61 C62 177.1(4) .
C58 N3 C61 C62 -1.7(6) .
C72 N3 C61 C66 0.0(4) .
C58 N3 C61 C66 -178.8(3) .
N3 C61 C62 C63 -177.9(4) .
C66 C61 C62 C63 -1.2(6) .
C61 C62 C63 C64 -0.5(7) .
C62 C63 C64 C65 1.5(8) .
C63 C64 C65 C66 -0.7(8) .
C64 C65 C66 C61 -1.0(7) .
C64 C65 C66 C67 177.4(5) .
N3 C61 C66 C65 179.3(4) .
C62 C61 C66 C65 1.9(6) .
N3 C61 C66 C67 0.6(4) .
C62 C61 C66 C67 -176.8(4) .
C65 C66 C67 C68 -0.3(8) .
C61 C66 C67 C68 178.2(4) .
C65 C66 C67 C72 -179.4(4) .
C61 C66 C67 C72 -0.9(4) .
C72 C67 C68 C69 0.2(7) .
C66 C67 C68 C69 -178.8(5) .
C67 C68 C69 C70 -1.7(8) .
C68 C69 C70 C71 2.1(8) .
C69 C70 C71 C72 -0.9(7) .
C70 C71 C72 N3 178.5(4) .
C70 C71 C72 C67 -0.5(6) .
C61 N3 C72 C71 -179.7(4) .
C58 N3 C72 C71 -0.9(6) .
C61 N3 C72 C67 -0.6(4) .
C58 N3 C72 C67 178.2(3) .
C68 C67 C72 C71 0.9(6) .
C66 C67 C72 C71 -179.9(4) .
C68 C67 C72 N3 -178.3(3) .
C66 C67 C72 N3 0.9(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139043550
