#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051385.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_7051385
loop_
_publ_author_name
'Stradiotto, Mark'
'Brook, Michael A.'
'McGlinchey, Michael J.'
_publ_section_title
;
The Molecular Dynamics and cycloaddition chemistry of
tris(1-indenyl)allylsilane:  Generation of the first
crystallographically-characterized tris(benzonorbornyl)silane
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              317
_journal_page_last               321
_journal_paper_doi               10.1039/a806739b
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C48 H26 N12 Si'
_chemical_formula_weight         798.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9562(3)
_cell_length_b                   15.0799(4)
_cell_length_c                   23.1845(2)
_cell_measurement_temperature    300(2)
_cell_volume                     4754.7(2)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.116
_refine_ls_R_factor_obs          0.0777
_refine_ls_wR_factor_obs         0.2053
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Si1 Si 0.23195(14) 0.74385(12) 0.17528(9) 0.0349(7) Uani 1 d . .
N3A N 0.3831(7) 0.8593(5) 0.3898(3) 0.074(2) Uani 1 d . .
N3B N 0.0986(7) 0.8116(6) 0.4225(4) 0.088(3) Uani 1 d . .
N2A N 0.2856(6) 1.0493(5) 0.3026(4) 0.076(2) Uani 1 d . .
N2B N -0.0046(7) 0.9896(5) 0.3155(4) 0.089(3) Uani 1 d . .
N23A N -0.0404(6) 0.8958(5) 0.0238(3) 0.069(2) Uani 1 d . .
N23B N 0.1623(6) 0.9154(6) -0.0872(4) 0.085(3) Uani 1 d . .
N22A N 0.0915(6) 1.0566(5) 0.1242(3) 0.067(2) Uani 1 d . .
N22B N 0.3055(6) 1.0779(6) 0.0152(4) 0.085(3) Uani 1 d . .
N43A N 0.5069(8) 0.5851(6) 0.0831(5) 0.104(3) Uani 1 d . .
N43B N 0.5413(6) 0.4273(5) 0.2405(4) 0.076(2) Uani 1 d . .
N42A N 0.6254(6) 0.7722(5) 0.1773(4) 0.086(3) Uani 1 d . .
N42B N 0.6531(6) 0.6112(5) 0.3287(4) 0.081(3) Uani 1 d . .
C1 C 0.1392(5) 0.8802(5) 0.2354(3) 0.041(2) Uani 1 d . .
H1A H 0.1376(5) 0.9214(5) 0.2025(3) 0.050 Uiso 1 calc R .
C6 C 0.0495(6) 0.8251(5) 0.2308(4) 0.047(2) Uani 1 d . .
C5 C 0.0766(5) 0.7548(5) 0.2685(3) 0.043(2) Uani 1 d . .
C4 C 0.1829(5) 0.7632(5) 0.2945(3) 0.040(2) Uani 1 d . .
H4A H 0.2164(5) 0.7079(5) 0.3094(3) 0.048 Uiso 1 calc R .
C3 C 0.1956(6) 0.8416(5) 0.3405(3) 0.041(2) Uani 1 d . .
C3A C 0.3009(7) 0.8525(5) 0.3698(4) 0.049(2) Uani 1 d . .
C3B C 0.1410(7) 0.8272(5) 0.3862(4) 0.057(2) Uani 1 d . .
C2 C 0.1568(5) 0.9243(4) 0.2986(3) 0.038(2) Uani 1 d . .
C2A C 0.2292(7) 0.9938(6) 0.3032(4) 0.055(2) Uani 1 d . .
C2B C 0.0674(7) 0.9621(5) 0.3093(4) 0.058(2) Uani 1 d . .
C7 C 0.2207(5) 0.8088(4) 0.2438(3) 0.036(2) Uani 1 d . .
H7A H 0.2841(5) 0.8370(4) 0.2607(3) 0.043 Uiso 1 calc R .
C8 C -0.0459(7) 0.8377(7) 0.2011(4) 0.076(3) Uani 1 d . .
H8A H -0.0641(7) 0.8854(7) 0.1755(4) 0.092 Uiso 1 calc R .
C9 C -0.1146(7) 0.7759(9) 0.2110(6) 0.097(4) Uani 1 d . .
H9A H -0.1800(7) 0.7810(9) 0.1910(6) 0.116 Uiso 1 calc R .
C10 C -0.0860(9) 0.7068(8) 0.2507(6) 0.092(3) Uani 1 d . .
H10A H -0.1333(9) 0.6671(8) 0.2574(6) 0.111 Uiso 1 calc R .
C11 C 0.0089(7) 0.6952(6) 0.2799(4) 0.067(3) Uani 1 d . .
H11A H 0.0272(7) 0.6489(6) 0.3066(4) 0.080 Uiso 1 calc R .
C21 C 0.2720(5) 0.9123(4) 0.1150(3) 0.037(2) Uani 1 d . .
H21A H 0.2982(5) 0.9408(4) 0.1533(3) 0.045 Uiso 1 calc R .
C26 C 0.3473(6) 0.8741(5) 0.0852(3) 0.041(2) Uani 1 d . .
C25 C 0.2997(5) 0.8110(5) 0.0453(3) 0.040(2) Uani 1 d . .
C24 C 0.1940(5) 0.8102(5) 0.0503(3) 0.041(2) Uani 1 d . .
H24A H 0.1570(5) 0.7563(5) 0.0359(3) 0.049 Uiso 1 calc R .
C23 C 0.1470(5) 0.8995(5) 0.0221(3) 0.040(2) Uani 1 d . .
C23A C 0.0410(7) 0.8988(5) 0.0220(3) 0.048(2) Uani 1 d . .
C23B C 0.1555(6) 0.9103(6) -0.0401(4) 0.058(2) Uani 1 d . .
C22 C 0.2039(5) 0.9725(5) 0.0670(3) 0.042(2) Uani 1 d . .
C22A C 0.1396(6) 1.0230(5) 0.0967(4) 0.047(2) Uani 1 d . .
C22B C 0.2605(6) 1.0336(5) 0.0381(4) 0.052(2) Uani 1 d . .
C27 C 0.2030(5) 0.8317(4) 0.1165(3) 0.032(2) Uani 1 d . .
H27A H 0.1395(5) 0.8568(4) 0.1193(3) 0.039 Uiso 1 calc R .
C28 C 0.4444(6) 0.8948(6) 0.0901(4) 0.060(2) Uani 1 d . .
H28A H 0.4757(6) 0.9375(6) 0.1167(4) 0.071 Uiso 1 calc R .
C29 C 0.4942(7) 0.8492(7) 0.0534(5) 0.073(3) Uani 1 d . .
H29A H 0.5599(7) 0.8621(7) 0.0552(5) 0.087 Uiso 1 calc R .
C30 C 0.4478(8) 0.7852(8) 0.0145(5) 0.080(3) Uani 1 d . .
H30A H 0.4826(8) 0.7548(8) -0.0091(5) 0.096 Uiso 1 calc R .
C31 C 0.3503(7) 0.7663(6) 0.0107(4) 0.062(2) Uani 1 d . .
H31A H 0.3190(7) 0.7231(6) -0.0154(4) 0.074 Uiso 1 calc R .
C41 C 0.4364(5) 0.7080(5) 0.2444(3) 0.043(2) Uani 1 d . .
H41A H 0.4462(5) 0.7690(5) 0.2591(3) 0.052 Uiso 1 calc R .
C46 C 0.3986(6) 0.6439(5) 0.2838(4) 0.045(2) Uani 1 d . .
C45 C 0.3523(5) 0.5758(5) 0.2486(4) 0.044(2) Uani 1 d . .
C44 C 0.3674(5) 0.5937(4) 0.1878(4) 0.045(2) Uani 1 d . .
H44A H 0.3223(5) 0.5625(4) 0.1557(4) 0.054 Uiso 1 calc R .
C43 C 0.4806(5) 0.5785(5) 0.1906(3) 0.045(2) Uani 1 d . .
C43A C 0.4979(7) 0.5823(6) 0.1305(5) 0.068(3) Uani 1 d . .
C43B C 0.5154(6) 0.4921(6) 0.2175(4) 0.054(2) Uani 1 d . .
C42 C 0.5303(5) 0.6609(5) 0.2304(3) 0.044(2) Uani 1 d . .
C42A C 0.5840(6) 0.7224(6) 0.1991(4) 0.059(2) Uani 1 d . .
C42B C 0.6004(7) 0.6324(5) 0.2859(5) 0.057(2) Uani 1 d . .
C47 C 0.3612(5) 0.6961(4) 0.1849(3) 0.038(2) Uani 1 d . .
H47A H 0.3902(5) 0.7173(4) 0.1527(3) 0.045 Uiso 1 calc R .
C48 C 0.4078(6) 0.6431(6) 0.3453(4) 0.065(3) Uani 1 d . .
H48A H 0.4398(6) 0.6883(6) 0.3695(4) 0.078 Uiso 1 calc R .
C49 C 0.3663(8) 0.5707(9) 0.3680(5) 0.082(3) Uani 1 d . .
H49A H 0.3705(8) 0.5674(9) 0.4086(5) 0.099 Uiso 1 calc R .
C50 C 0.3193(7) 0.5042(7) 0.3321(7) 0.081(3) Uani 1 d . .
H50A H 0.2909(7) 0.4576(7) 0.3486(7) 0.097 Uiso 1 calc R .
C51 C 0.3136(6) 0.5052(6) 0.2719(5) 0.065(3) Uani 1 d . .
H51A H 0.2840(6) 0.4588(6) 0.2479(5) 0.078 Uiso 1 calc R .
C60A C 0.1384(15) 0.6497(15) 0.1522(10) 0.025(7) Uiso 0.57(2) d P 1
H60A H 0.1514(15) 0.6048(15) 0.1830(10) 0.030 Uiso 0.57(2) calc PR 1
H60B H 0.0734(15) 0.6734(15) 0.1511(10) 0.030 Uiso 0.57(2) calc PR 1
C61A C 0.1359(15) 0.6089(12) 0.0996(9) 0.094(7) Uiso 0.57(2) d P 1
H61A H 0.1913(15) 0.5807(12) 0.0924(9) 0.112 Uiso 0.57(2) calc PR 1
C62A C 0.0568(26) 0.6105(21) 0.0609(14) 0.170(12) Uiso 0.57(2) d P 1
H62A H 0.0020(26) 0.6390(21) 0.0686(14) 0.204 Uiso 0.57(2) calc PR 1
H62B H 0.0531(26) 0.5832(21) 0.0245(14) 0.204 Uiso 0.57(2) calc PR 1
C60B C 0.1419(31) 0.6635(28) 0.1578(22) 0.091(21) Uiso 0.43(2) d P 2
H60C H 0.1709(31) 0.6149(28) 0.1402(22) 0.109 Uiso 0.43(2) calc PR 2
H60D H 0.1312(31) 0.6417(28) 0.1952(22) 0.109 Uiso 0.43(2) calc PR 2
C61B C 0.0412(15) 0.6781(13) 0.1187(9) 0.068(8) Uiso 0.43(2) d P 2
H61B H -0.0014(15) 0.7070(13) 0.1380(9) 0.081 Uiso 0.43(2) calc PR 2
C62B C 0.0007(19) 0.6593(16) 0.0641(11) 0.078(8) Uiso 0.43(2) d P 2
H62C H 0.0368(19) 0.6302(16) 0.0406(11) 0.094 Uiso 0.43(2) calc PR 2
H62D H -0.0644(19) 0.6748(16) 0.0484(11) 0.094 Uiso 0.43(2) calc PR 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C60B 1.73(4) . ?
Si1 C27 1.878(7) . ?
Si1 C7 1.903(7) . ?
Si1 C47 1.908(7) . ?
Si1 C60A 1.92(2) . ?
N3A C3A 1.141(10) . ?
N3B C3B 1.155(10) . ?
N2A C2A 1.151(10) . ?
N2B C2B 1.125(10) . ?
N23A C23A 1.146(9) . ?
N23B C23B 1.120(10) . ?
N22A C22A 1.142(10) . ?
N22B C22B 1.128(9) . ?
N43A C43A 1.133(11) . ?
N43B C43B 1.133(10) . ?
N42A C42A 1.132(10) . ?
N42B C42B 1.140(10) . ?
C1 C6 1.485(10) . ?
C1 C7 1.546(9) . ?
C1 C2 1.577(10) . ?
C6 C8 1.368(11) . ?
C6 C5 1.372(10) . ?
C5 C11 1.372(11) . ?
C5 C4 1.477(10) . ?
C4 C7 1.552(9) . ?
C4 C3 1.575(10) . ?
C3 C3B 1.455(12) . ?
C3 C3A 1.484(12) . ?
C3 C2 1.599(10) . ?
C2 C2B 1.443(12) . ?
C2 C2A 1.444(12) . ?
C8 C9 1.393(14) . ?
C9 C10 1.388(15) . ?
C10 C11 1.356(13) . ?
C21 C26 1.496(10) . ?
C21 C27 1.555(9) . ?
C21 C22 1.579(10) . ?
C26 C28 1.370(11) . ?
C26 C25 1.389(10) . ?
C25 C31 1.360(10) . ?
C25 C24 1.506(10) . ?
C24 C27 1.546(9) . ?
C24 C23 1.574(10) . ?
C23 C23A 1.479(12) . ?
C23 C23B 1.482(12) . ?
C23 C22 1.598(10) . ?
C22 C22A 1.462(12) . ?
C22 C22B 1.469(12) . ?
C28 C29 1.396(12) . ?
C29 C30 1.378(13) . ?
C30 C31 1.373(12) . ?
C41 C46 1.503(10) . ?
C41 C47 1.545(10) . ?
C41 C42 1.587(10) . ?
C46 C45 1.378(10) . ?
C46 C48 1.403(11) . ?
C45 C51 1.360(11) . ?
C45 C44 1.497(10) . ?
C44 C47 1.548(9) . ?
C44 C43 1.584(10) . ?
C43 C43A 1.467(13) . ?
C43 C43B 1.479(12) . ?
C43 C42 1.610(10) . ?
C42 C42A 1.481(12) . ?
C42 C42B 1.493(13) . ?
C48 C49 1.394(13) . ?
C49 C50 1.373(14) . ?
C50 C51 1.380(13) . ?
C60A C61A 1.36(3) . ?
C61A C62A 1.26(3) . ?
C60B C61B 1.51(5) . ?
C61B C62B 1.30(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139175475
