#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:42:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180233 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/19/7111949.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_7111949
loop_
_publ_author_name
'Sandeep More'
'Sunil Choudhary'
'Alexander Higelin'
'Ingo Krossing'
'Manuel Melle-Franco'
'Aurelio Mateo-Alonso'
_publ_section_title
;
 Twisted pyrene-fused azaacenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              1976
_journal_paper_doi               10.1039/c3cc48742c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C94 H134 N4 Si6, 2(C H Cl3)'
_chemical_formula_sum            'C96 H136 Cl6 N4 Si6'
_chemical_formula_weight         1727.6
_chemical_name_systematic
;
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-03-01
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.335(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.7982(12)
_cell_length_b                   14.7823(10)
_cell_length_c                   19.3641(14)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.998
_cell_measurement_theta_min      2.373
_cell_volume                     4913.3(6)
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'double mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            83646
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'ImuS microsource'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.1315 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.9637.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1689
_exptl_crystal_preparation       perfluoroetheroil
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0961P)²+8.8878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                7027
_reflns_number_total             8382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48742c.txt
_cod_data_source_block           SPM-269
_cod_database_code               7111949
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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 0.18643(5) 0.65902(6) 0.24903(5) 0.0239(2) Uani 1 1 d .
Si2 Si 0.08883(5) 0.75770(6) -0.11002(5) 0.0246(2) Uani 1 1 d .
Si3 Si 0.73021(5) 0.18213(6) 0.35355(5) 0.0283(2) Uani 1 1 d .
Cl1 Cl 0.12197(11) 0.33478(9) 0.43078(7) 0.0809(5) Uani 1 1 d .
Cl3 Cl 0.02410(7) 0.31115(10) 0.52546(10) 0.0821(5) Uani 1 1 d .
Cl2 Cl 0.12094(11) 0.47011(8) 0.53653(7) 0.0804(5) Uani 1 1 d .
N1 N 0.55101(13) 0.41017(16) 0.19583(13) 0.0215(5) Uani 1 1 d .
N2 N 0.41495(13) 0.51678(15) 0.16481(13) 0.0198(5) Uani 1 1 d .
C10 C 0.46415(16) 0.52614(18) -0.00823(16) 0.0197(6) Uani 1 1 d .
C8 C 0.52299(16) 0.44780(18) 0.13170(16) 0.0196(6) Uani 1 1 d .
C7 C 0.45310(15) 0.50084(18) 0.11582(16) 0.0197(6) Uani 1 1 d .
C9 C 0.42279(16) 0.53882(18) 0.04399(16) 0.0191(6) Uani 1 1 d .
C3 C 0.40551(16) 0.49807(19) 0.28557(16) 0.0225(6) Uani 1 1 d .
C28 C 0.60882(19) 0.32380(19) 0.33098(16) 0.0261(7) Uani 1 1 d .
C14 C 0.35296(16) 0.58763(19) 0.02684(16) 0.0201(6) Uani 1 1 d .
H14 H 0.3255 0.5966 0.0622 0.024 Uiso 1 1 calc R
C15 C 0.24883(17) 0.6685(2) -0.06030(17) 0.0244(7) Uani 1 1 d .
C4 C 0.51199(16) 0.42507(19) 0.24593(16) 0.0219(6) Uani 1 1 d .
C6 C 0.53918(17) 0.3847(2) 0.31567(17) 0.0254(7) Uani 1 1 d .
C12 C 0.36518(16) 0.61303(19) -0.09286(16) 0.0211(6) Uani 1 1 d .
H12 H 0.3458 0.6392 -0.1390 0.025 Uiso 1 1 calc R
C37 C 0.33710(18) 0.5549(2) 0.27225(16) 0.0231(6) Uani 1 1 d .
C2 C 0.43494(17) 0.4596(2) 0.35213(17) 0.0263(7) Uani 1 1 d .
H2 H 0.4102 0.4718 0.3890 0.032 Uiso 1 1 calc R
C5 C 0.44392(16) 0.48043(19) 0.23073(16) 0.0215(6) Uani 1 1 d .
C11 C 0.43494(16) 0.56497(18) -0.07712(16) 0.0194(6) Uani 1 1 d .
C17 C 0.11833(18) 0.5917(2) 0.17609(18) 0.0312(7) Uani 1 1 d .
H17 H 0.1082 0.5337 0.1987 0.037 Uiso 1 1 calc R
C13 C 0.32332(16) 0.62322(18) -0.04165(16) 0.0215(6) Uani 1 1 d .
C1 C 0.50028(18) 0.4030(2) 0.36678(17) 0.0272(7) Uani 1 1 d .
H1 H 0.5182 0.3767 0.4130 0.033 Uiso 1 1 calc R
C24 C 0.02634(18) 0.7229(2) -0.04979(17) 0.0296(7) Uani 1 1 d .
H24 H 0.0591 0.7301 0.0005 0.035 Uiso 1 1 calc R
C23 C 0.05120(19) 0.7223(3) -0.20661(18) 0.0338(8) Uani 1 1 d .
H23 H 0.0884 0.7485 -0.2319 0.041 Uiso 1 1 calc R
C27 C 0.6560(2) 0.2722(3) 0.3481(2) 0.0363(8) Uani 1 1 d .
C18 C 0.1531(2) 0.5650(3) 0.11408(19) 0.0377(8) Uani 1 1 d .
H18A H 0.1598 0.6193 0.0873 0.057 Uiso 1 1 calc R
H18B H 0.1178 0.5228 0.0821 0.057 Uiso 1 1 calc R
H18C H 0.2038 0.5359 0.1334 0.057 Uiso 1 1 calc R
C26 C -0.04594(19) 0.7827(3) -0.05710(19) 0.0391(9) Uani 1 1 d .
H26A H -0.0297 0.8459 -0.0476 0.059 Uiso 1 1 calc R
H26B H -0.0741 0.7630 -0.0226 0.059 Uiso 1 1 calc R
H26C H -0.0800 0.7775 -0.1058 0.059 Uiso 1 1 calc R
C21 C 0.10564(18) 0.8833(2) -0.10323(18) 0.0311(7) Uani 1 1 d .
H21 H 0.0538 0.9134 -0.1215 0.037 Uiso 1 1 calc R
C16 C 0.18555(18) 0.7036(2) -0.07735(17) 0.0264(7) Uani 1 1 d .
C29 C 0.74967(18) 0.1187(2) 0.44019(17) 0.0283(7) Uani 1 1 d .
H29 H 0.7889 0.0709 0.4385 0.034 Uiso 1 1 calc R
C36 C 0.28072(18) 0.5995(2) 0.26575(17) 0.0270(7) Uani 1 1 d .
C46 C 0.8932(2) 0.1762(3) 0.3653(2) 0.0444(9) Uani 1 1 d .
H46A H 0.9030 0.1623 0.4164 0.067 Uiso 1 1 calc R
H46B H 0.9386 0.2072 0.3568 0.067 Uiso 1 1 calc R
H46C H 0.8840 0.1199 0.3377 0.067 Uiso 1 1 calc R
C34 C -0.0280(2) 0.7648(3) -0.24218(19) 0.0409(9) Uani 1 1 d .
H34A H -0.0676 0.7395 -0.2209 0.061 Uiso 1 1 calc R
H34B H -0.0421 0.7517 -0.2936 0.061 Uiso 1 1 calc R
H34C H -0.0250 0.8305 -0.2348 0.061 Uiso 1 1 calc R
C25 C 0.0020(2) 0.6234(3) -0.0587(2) 0.0434(9) Uani 1 1 d .
H25A H -0.0323 0.6137 -0.1068 0.065 Uiso 1 1 calc R
H25B H -0.0258 0.6074 -0.0229 0.065 Uiso 1 1 calc R
H25C H 0.0484 0.5853 -0.0520 0.065 Uiso 1 1 calc R
C38 C 0.1546(2) 0.6568(3) 0.3340(2) 0.0432(9) Uani 1 1 d .
H38 H 0.2005 0.6762 0.3734 0.052 Uiso 1 1 calc R
C35 C 0.2559(2) 0.8299(3) 0.2878(2) 0.0445(9) Uani 1 1 d .
H35A H 0.2336 0.8289 0.3290 0.067 Uiso 1 1 calc R
H35B H 0.2619 0.8927 0.2740 0.067 Uiso 1 1 calc R
H35C H 0.3070 0.8003 0.3008 0.067 Uiso 1 1 calc R
C19 C 0.0389(2) 0.6369(3) 0.1472(2) 0.0469(10) Uani 1 1 d .
H19A H 0.0151 0.6476 0.1867 0.070 Uiso 1 1 calc R
H19B H 0.0051 0.5974 0.1116 0.070 Uiso 1 1 calc R
H19C H 0.0457 0.6948 0.1249 0.070 Uiso 1 1 calc R
C22 C 0.1576(2) 0.9156(3) -0.1497(2) 0.0435(9) Uani 1 1 d .
H22A H 0.2069 0.8821 -0.1368 0.065 Uiso 1 1 calc R
H22B H 0.1681 0.9804 -0.1418 0.065 Uiso 1 1 calc R
H22C H 0.1312 0.9050 -0.2002 0.065 Uiso 1 1 calc R
C30 C 0.8209(2) 0.2379(3) 0.3418(2) 0.0405(9) Uani 1 1 d .
H30 H 0.8122 0.2487 0.2893 0.049 Uiso 1 1 calc R
C32 C 0.7845(3) 0.1765(3) 0.5059(2) 0.0480(10) Uani 1 1 d .
H32A H 0.8346 0.2012 0.5028 0.072 Uiso 1 1 calc R
H32B H 0.7925 0.1392 0.5491 0.072 Uiso 1 1 calc R
H32C H 0.7488 0.2262 0.5082 0.072 Uiso 1 1 calc R
C33 C 0.6773(2) 0.0703(3) 0.4492(2) 0.0465(10) Uani 1 1 d .
H33A H 0.6382 0.1151 0.4535 0.070 Uiso 1 1 calc R
H33B H 0.6912 0.0329 0.4924 0.070 Uiso 1 1 calc R
H33C H 0.6559 0.0319 0.4074 0.070 Uiso 1 1 calc R
C20 C 0.1113(3) 0.3546(3) 0.5151(2) 0.0543(11) Uani 1 1 d .
H20 H 0.1545 0.3222 0.5498 0.065 Uiso 1 1 calc R
C41 C 0.20130(19) 0.7793(2) 0.22443(19) 0.0339(8) Uani 1 1 d .
H41 H 0.1494 0.8099 0.2138 0.041 Uiso 1 1 calc R
C43 C 0.1391(2) 0.9138(3) -0.0255(2) 0.0432(9) Uani 1 1 d .
H43A H 0.1033 0.8965 0.0029 0.065 Uiso 1 1 calc R
H43B H 0.1457 0.9796 -0.0240 0.065 Uiso 1 1 calc R
H43C H 0.1897 0.8847 -0.0057 0.065 Uiso 1 1 calc R
C47 C 0.7298(3) 0.0185(3) 0.2749(2) 0.0517(11) Uani 1 1 d .
H47A H 0.7819 0.0351 0.2712 0.078 Uiso 1 1 calc R
H47B H 0.7035 -0.0179 0.2332 0.078 Uiso 1 1 calc R
H47C H 0.7344 -0.0168 0.3187 0.078 Uiso 1 1 calc R
C48 C 0.6822(3) 0.1050(3) 0.2774(2) 0.0638(14) Uani 1 1 d .
H48 H 0.6354 0.0821 0.2914 0.077 Uiso 1 1 calc R
C45 C 0.8371(2) 0.3301(3) 0.3781(3) 0.0593(13) Uani 1 1 d .
H45A H 0.7920 0.3697 0.3603 0.089 Uiso 1 1 calc R
H45B H 0.8830 0.3571 0.3673 0.089 Uiso 1 1 calc R
H45C H 0.8469 0.3227 0.4300 0.089 Uiso 1 1 calc R
C42 C 0.2311(3) 0.7887(3) 0.1587(2) 0.0550(11) Uani 1 1 d .
H42A H 0.2784 0.7523 0.1646 0.083 Uiso 1 1 calc R
H42B H 0.2431 0.8524 0.1522 0.083 Uiso 1 1 calc R
H42C H 0.1912 0.7676 0.1166 0.083 Uiso 1 1 calc R
C40 C 0.0880(2) 0.7238(3) 0.3338(2) 0.0554(12) Uani 1 1 d .
H40A H 0.1042 0.7852 0.3253 0.083 Uiso 1 1 calc R
H40B H 0.0757 0.7215 0.3802 0.083 Uiso 1 1 calc R
H40C H 0.0417 0.7071 0.2958 0.083 Uiso 1 1 calc R
C44 C 0.0499(3) 0.6206(3) -0.2211(2) 0.0629(14) Uani 1 1 d .
H44A H 0.1019 0.5953 -0.2004 0.094 Uiso 1 1 calc R
H44B H 0.0345 0.6099 -0.2729 0.094 Uiso 1 1 calc R
H44C H 0.0125 0.5914 -0.1992 0.094 Uiso 1 1 calc R
C49 C 0.6493(4) 0.1493(5) 0.2098(3) 0.106(3) Uani 1 1 d .
H49A H 0.6165 0.1999 0.2169 0.159 Uiso 1 1 calc R
H49B H 0.6177 0.1060 0.1760 0.159 Uiso 1 1 calc R
H49C H 0.6914 0.1722 0.1906 0.159 Uiso 1 1 calc R
C39 C 0.1328(5) 0.5624(4) 0.3527(3) 0.095(2) Uani 1 1 d .
H39A H 0.0893 0.5398 0.3142 0.142 Uiso 1 1 calc R
H39B H 0.1172 0.5645 0.3976 0.142 Uiso 1 1 calc R
H39C H 0.1777 0.5221 0.3583 0.142 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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_3
C36 Si1 C17 104.73(14) .
C36 Si1 C38 108.00(17) .
C36 Si1 C41 108.26(15) .
C38 Si1 C17 111.39(17) .
C38 Si1 C41 109.53(17) .
C41 Si1 C17 114.59(16) .
C24 Si2 C23 115.16(16) .
C21 Si2 C24 109.63(15) .
C21 Si2 C23 110.58(16) .
C16 Si2 C24 108.55(14) .
C16 Si2 C23 105.86(14) .
C16 Si2 C21 106.64(15) .
C27 Si3 C29 111.72(16) .
C27 Si3 C30 107.36(16) .
C27 Si3 C48 102.78(18) .
C29 Si3 C30 111.53(15) .
C29 Si3 C48 109.67(19) .
C30 Si3 C48 113.5(2) .
C8 N1 C4 117.7(2) .
C7 N2 C5 117.7(2) .
C9 C10 C10 120.5(3) 3_665
C9 C10 C11 119.3(2) .
C11 C10 C10 120.2(4) 3_665
N1 C8 C7 121.2(3) .
N1 C8 C11 118.9(2) 3_665
C7 C8 C11 119.8(3) 3_665
N2 C7 C8 121.6(3) .
N2 C7 C9 118.8(2) .
C8 C7 C9 119.6(3) .
C10 C9 C7 119.9(2) .
C14 C9 C10 119.8(3) .
C14 C9 C7 120.3(3) .
C2 C3 C37 120.0(3) .
C2 C3 C5 118.7(3) .
C5 C3 C37 121.3(3) .
C27 C28 C6 170.7(4) .
C9 C14 H14 119.7 .
C13 C14 C9 120.6(3) .
C13 C14 H14 119.7 .
C16 C15 C13 177.7(3) .
N1 C4 C6 119.8(3) .
N1 C4 C5 121.0(3) .
C5 C4 C6 119.2(3) .
C4 C6 C28 119.4(3) .
C1 C6 C28 121.6(3) .
C1 C6 C4 119.0(3) .
C11 C12 H12 119.6 .
C11 C12 C13 120.8(3) .
C13 C12 H12 119.6 .
C36 C37 C3 175.5(3) .
C3 C2 H2 119.1 .
C3 C2 C1 121.7(3) .
C1 C2 H2 119.1 .
N2 C5 C3 119.3(3) .
N2 C5 C4 120.8(3) .
C4 C5 C3 119.9(3) .
C10 C11 C8 119.9(2) 3_665
C12 C11 C10 119.7(3) .
C12 C11 C8 120.4(3) 3_665
Si1 C17 H17 106.2 .
C18 C17 Si1 114.1(2) .
C18 C17 H17 106.2 .
C19 C17 Si1 113.1(2) .
C19 C17 H17 106.2 .
C19 C17 C18 110.5(3) .
C14 C13 C15 120.3(3) .
C14 C13 C12 119.7(3) .
C12 C13 C15 120.0(3) .
C6 C1 C2 121.4(3) .
C6 C1 H1 119.3 .
C2 C1 H1 119.3 .
Si2 C24 H24 106.7 .
C26 C24 Si2 113.7(2) .
C26 C24 H24 106.7 .
C25 C24 Si2 112.9(2) .
C25 C24 H24 106.7 .
C25 C24 C26 109.7(3) .
Si2 C23 H23 105.7 .
C34 C23 Si2 112.1(2) .
C34 C23 H23 105.7 .
C44 C23 Si2 116.0(3) .
C44 C23 H23 105.7 .
C44 C23 C34 110.7(3) .
C28 C27 Si3 166.5(3) .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18B 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C24 C26 H26A 109.5 .
C24 C26 H26B 109.5 .
C24 C26 H26C 109.5 .
H26A C26 H26B 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
Si2 C21 H21 107.4 .
C22 C21 Si2 112.2(3) .
C22 C21 H21 107.4 .
C22 C21 C43 110.3(3) .
C43 C21 Si2 111.9(2) .
C43 C21 H21 107.4 .
C15 C16 Si2 176.0(3) .
Si3 C29 H29 106.9 .
C32 C29 Si3 114.0(2) .
C32 C29 H29 106.9 .
C32 C29 C33 109.7(3) .
C33 C29 Si3 112.1(2) .
C33 C29 H29 106.9 .
C37 C36 Si1 173.5(3) .
H46A C46 H46B 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C30 C46 H46A 109.5 .
C30 C46 H46B 109.5 .
C30 C46 H46C 109.5 .
C23 C34 H34A 109.5 .
C23 C34 H34B 109.5 .
C23 C34 H34C 109.5 .
H34A C34 H34B 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25B 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
Si1 C38 H38 106.8 .
C40 C38 Si1 113.4(3) .
C40 C38 H38 106.8 .
C39 C38 Si1 112.4(3) .
C39 C38 H38 106.8 .
C39 C38 C40 110.2(4) .
H35A C35 H35B 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C41 C35 H35A 109.5 .
C41 C35 H35B 109.5 .
C41 C35 H35C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H19A C19 H19B 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22B 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
Si3 C30 H30 106.6 .
C46 C30 Si3 112.4(3) .
C46 C30 H30 106.6 .
C45 C30 Si3 113.7(3) .
C45 C30 C46 110.5(3) .
C45 C30 H30 106.6 .
C29 C32 H32A 109.5 .
C29 C32 H32B 109.5 .
C29 C32 H32C 109.5 .
H32A C32 H32B 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C29 C33 H33A 109.5 .
C29 C33 H33B 109.5 .
C29 C33 H33C 109.5 .
H33A C33 H33B 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
Cl1 C20 Cl3 111.9(3) .
Cl1 C20 Cl2 111.2(3) .
Cl1 C20 H20 107.3 .
Cl3 C20 Cl2 111.5(3) .
Cl3 C20 H20 107.3 .
Cl2 C20 H20 107.3 .
Si1 C41 H41 107.3 .
C35 C41 Si1 111.0(2) .
C35 C41 H41 107.3 .
C42 C41 Si1 114.0(3) .
C42 C41 C35 109.8(3) .
C42 C41 H41 107.3 .
C21 C43 H43A 109.5 .
C21 C43 H43B 109.5 .
C21 C43 H43C 109.5 .
H43A C43 H43B 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
H47A C47 H47B 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C48 C47 H47A 109.5 .
C48 C47 H47B 109.5 .
C48 C47 H47C 109.5 .
Si3 C48 H48 103.4 .
C47 C48 Si3 112.8(3) .
C47 C48 H48 103.4 .
C49 C48 Si3 115.3(4) .
C49 C48 C47 116.2(4) .
C49 C48 H48 103.4 .
C30 C45 H45A 109.5 .
C30 C45 H45B 109.5 .
C30 C45 H45C 109.5 .
H45A C45 H45B 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42B 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C38 C40 H40A 109.5 .
C38 C40 H40B 109.5 .
C38 C40 H40C 109.5 .
H40A C40 H40B 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C23 C44 H44A 109.5 .
C23 C44 H44B 109.5 .
C23 C44 H44C 109.5 .
H44A C44 H44B 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C48 C49 H49A 109.5 .
C48 C49 H49B 109.5 .
C48 C49 H49C 109.5 .
H49A C49 H49B 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C38 C39 H39A 109.5 .
C38 C39 H39B 109.5 .
C38 C39 H39C 109.5 .
H39A C39 H39B 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C17 1.884(3) .
Si1 C36 1.846(3) .
Si1 C38 1.877(4) .
Si1 C41 1.877(3) .
Si2 C24 1.884(3) .
Si2 C23 1.886(3) .
Si2 C21 1.880(4) .
Si2 C16 1.851(3) .
Si3 C27 1.859(4) .
Si3 C29 1.873(3) .
Si3 C30 1.879(4) .
Si3 C48 1.880(4) .
Cl1 C20 1.719(5) .
Cl3 C20 1.738(5) .
Cl2 C20 1.755(4) .
N1 C8 1.331(4) .
N1 C4 1.352(4) .
N2 C7 1.326(4) .
N2 C5 1.355(4) .
C10 C10 1.453(5) 3_665
C10 C9 1.412(4) .
C10 C11 1.419(4) .
C8 C7 1.433(4) .
C8 C11 1.460(4) 3_665
C7 C9 1.464(4) .
C9 C14 1.399(4) .
C3 C37 1.445(4) .
C3 C2 1.379(4) .
C3 C5 1.431(4) .
C28 C6 1.496(4) .
C28 C27 1.118(5) .
C14 H14 0.9500 .
C14 C13 1.394(4) .
C15 C13 1.443(4) .
C15 C16 1.204(4) .
C4 C6 1.439(4) .
C4 C5 1.427(4) .
C6 C1 1.376(5) .
C12 H12 0.9500 .
C12 C11 1.393(4) .
C12 C13 1.397(4) .
C37 C36 1.179(4) .
C2 H2 0.9500 .
C2 C1 1.399(4) .
C11 C8 1.460(4) 3_665
C17 H17 1.0000 .
C17 C18 1.541(5) .
C17 C19 1.529(5) .
C1 H1 0.9500 .
C24 H24 1.0000 .
C24 C26 1.537(5) .
C24 C25 1.530(5) .
C23 H23 1.0000 .
C23 C34 1.531(4) .
C23 C44 1.529(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C21 H21 1.0000 .
C21 C22 1.527(5) .
C21 C43 1.532(5) .
C29 H29 1.0000 .
C29 C32 1.522(5) .
C29 C33 1.523(5) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C46 C30 1.546(5) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C38 H38 1.0000 .
C38 C40 1.544(6) .
C38 C39 1.518(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C35 C41 1.543(5) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C30 H30 1.0000 .
C30 C45 1.525(6) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C20 H20 1.0000 .
C41 H41 1.0000 .
C41 C42 1.509(6) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C47 C48 1.542(6) .
C48 H48 1.0000 .
C48 C49 1.443(7) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
