#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:42:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180233 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/19/7111950.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_7111950
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         '(C112 H170 N4 Si6)'
_chemical_formula_sum            'C112 H170 N4 Si6'
_chemical_formula_weight         1741.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.745(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7047(3)
_cell_length_b                   22.2249(7)
_cell_length_c                   28.1465(9)
_cell_measurement_reflns_used    9382
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.3031
_cell_measurement_theta_min      2.3448
_cell_volume                     5382.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Apex2'
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD area detector'
_diffrn_measurement_method       'ω and φ 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    0.1335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            57575
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7409
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2008/1 (Bruker,2008) was used for absorption correction.
 R(int) was 0.1374 before and 0.0723 after correction.
 The Ratio of minimum to maximum transmission is 0.440766550523.
 The λ/2 correction factor is 0.0015
;
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8262
_refine_ls_number_restraints     439
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                4794
_reflns_number_total             8262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48742c.txt
_cod_data_source_block           SPM336_2
_cod_database_code               7111950
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.45921(10) 0.73310(4) 0.35432(3) 0.0228(2) Uani 1 1 d D . .
Si2 Si -0.42205(11) 0.18926(4) 0.45745(3) 0.0267(2) Uani 1 1 d D . .
Si3 Si 0.33405(10) 0.49846(4) 0.25913(3) 0.0251(2) Uani 1 1 d D . .
N1 N 0.0785(3) 0.42653(10) 0.38087(8) 0.0187(6) Uani 1 1 d . B .
N2 N -0.0898(3) 0.34895(10) 0.43297(8) 0.0185(6) Uani 1 1 d . . .
C1 C 0.3583(4) 0.67754(14) 0.38747(10) 0.0247(7) Uani 1 1 d . . .
C2 C -0.2755(4) 0.21206(14) 0.41997(12) 0.0308(8) Uani 1 1 d . A .
C3 C 0.2318(4) 0.43102(14) 0.27598(11) 0.0255(7) Uani 1 1 d . B .
C11 C 0.2932(3) 0.64057(13) 0.40821(10) 0.0203(7) Uani 1 1 d . . .
C22 C -0.1898(4) 0.23714(13) 0.39752(11) 0.0256(7) Uani 1 1 d . . .
C33 C 0.1644(4) 0.39248(13) 0.29423(10) 0.0221(7) Uani 1 1 d . . .
C40 C 0.0359(3) 0.29439(13) 0.30342(10) 0.0232(7) Uani 1 1 d . . .
H40 H 0.0655 0.2807 0.2741 0.028 Uiso 1 1 calc R B .
C41 C -0.0496(4) 0.25601(14) 0.32912(10) 0.0257(7) Uani 1 1 d . A .
H41 H -0.0772 0.2171 0.3167 0.031 Uiso 1 1 calc R . .
C42 C 0.0783(3) 0.35164(13) 0.31957(10) 0.0206(7) Uani 1 1 d . B .
C43 C -0.0942(4) 0.27345(13) 0.37176(10) 0.0225(7) Uani 1 1 d . A .
C44 C 0.0354(3) 0.37117(12) 0.36418(10) 0.0182(6) Uani 1 1 d . . .
C45 C -0.0498(3) 0.33204(13) 0.39033(10) 0.0190(7) Uani 1 1 d . A .
C46 C 0.0382(3) 0.44273(12) 0.42257(9) 0.0176(7) Uani 1 1 d . . .
C47 C -0.0475(3) 0.40352(13) 0.44907(9) 0.0172(6) Uani 1 1 d . . .
C48 C 0.1677(3) 0.54140(12) 0.41667(10) 0.0183(7) Uani 1 1 d . . .
H48 H 0.1953 0.5290 0.3868 0.022 Uiso 1 1 calc R B .
C49 C 0.0845(3) 0.50224(12) 0.44203(10) 0.0170(6) Uani 1 1 d . B .
C50 C 0.2111(3) 0.59854(12) 0.43463(9) 0.0171(6) Uani 1 1 d . B .
C51 C 0.0435(3) 0.51980(12) 0.48668(9) 0.0163(6) Uani 1 1 d . . .
C52 C 0.1723(3) 0.61582(13) 0.47908(9) 0.0176(6) Uani 1 1 d . . .
H52 H 0.2030 0.6543 0.4918 0.021 Uiso 1 1 calc R B .
C53 C 0.0890(3) 0.57737(12) 0.50492(9) 0.0177(6) Uani 1 1 d . . .
C111 C 0.3516(3) 0.80621(13) 0.34752(11) 0.0237(7) Uani 1 1 d D . .
H11A H 0.3356 0.8189 0.3801 0.028 Uiso 1 1 calc R . .
H11B H 0.4222 0.8362 0.3363 0.028 Uiso 1 1 calc R . .
C112 C 0.1952(3) 0.81212(13) 0.31506(11) 0.0272(7) Uani 1 1 d D . .
H112 H 0.2009 0.7894 0.2847 0.033 Uiso 1 1 calc R . .
C113 C 0.0644(4) 0.78553(16) 0.33851(13) 0.0400(9) Uani 1 1 d D . .
H11C H -0.0341 0.7896 0.3167 0.060 Uiso 1 1 calc R . .
H11D H 0.0575 0.8070 0.3685 0.060 Uiso 1 1 calc R . .
H11E H 0.0853 0.7428 0.3454 0.060 Uiso 1 1 calc R . .
C114 C 0.1607(4) 0.87780(15) 0.30196(12) 0.0381(9) Uani 1 1 d D . .
H11F H 0.0603 0.8807 0.2810 0.057 Uiso 1 1 calc R . .
H11G H 0.2426 0.8938 0.2852 0.057 Uiso 1 1 calc R . .
H11H H 0.1570 0.9011 0.3313 0.057 Uiso 1 1 calc R . .
C121 C 0.6509(3) 0.75276(13) 0.39105(11) 0.0259(7) Uani 1 1 d D . .
H12A H 0.7182 0.7693 0.3688 0.031 Uiso 1 1 calc R . .
H12B H 0.6321 0.7857 0.4131 0.031 Uiso 1 1 calc R . .
C122 C 0.7441(4) 0.70371(13) 0.42136(11) 0.0281(8) Uani 1 1 d D . .
H122 H 0.6732 0.6842 0.4416 0.034 Uiso 1 1 calc R . .
C123 C 0.8806(4) 0.73171(15) 0.45555(11) 0.0347(8) Uani 1 1 d D . .
H12C H 0.9383 0.6999 0.4747 0.052 Uiso 1 1 calc R . .
H12D H 0.8403 0.7604 0.4770 0.052 Uiso 1 1 calc R . .
H12E H 0.9501 0.7526 0.4367 0.052 Uiso 1 1 calc R . .
C124 C 0.8019(4) 0.65529(14) 0.39076(12) 0.0363(9) Uani 1 1 d D . .
H12F H 0.8592 0.6249 0.4116 0.054 Uiso 1 1 calc R . .
H12G H 0.8709 0.6733 0.3702 0.054 Uiso 1 1 calc R . .
H12H H 0.7132 0.6364 0.3707 0.054 Uiso 1 1 calc R . .
C131 C 0.4724(4) 0.69588(13) 0.29490(10) 0.0253(7) Uani 1 1 d D . .
H13A H 0.5013 0.6533 0.3016 0.030 Uiso 1 1 calc R . .
H13B H 0.3667 0.6959 0.2760 0.030 Uiso 1 1 calc R . .
C132 C 0.5834(4) 0.72126(14) 0.26261(11) 0.0294(8) Uani 1 1 d D . .
H132 H 0.6895 0.7238 0.2820 0.035 Uiso 1 1 calc R . .
C133 C 0.5369(5) 0.78396(15) 0.24400(13) 0.0442(10) Uani 1 1 d D . .
H13C H 0.6123 0.7986 0.2241 0.066 Uiso 1 1 calc R . .
H13D H 0.5351 0.8113 0.2712 0.066 Uiso 1 1 calc R . .
H13E H 0.4334 0.7824 0.2246 0.066 Uiso 1 1 calc R . .
C134 C 0.5915(4) 0.67913(16) 0.22023(11) 0.0388(9) Uani 1 1 d D . .
H13F H 0.6633 0.6957 0.2000 0.058 Uiso 1 1 calc R . .
H13G H 0.4878 0.6751 0.2013 0.058 Uiso 1 1 calc R . .
H13H H 0.6285 0.6395 0.2322 0.058 Uiso 1 1 calc R . .
C211 C -0.5710(4) 0.14266(15) 0.41846(12) 0.0337(8) Uani 1 1 d D A .
H21A H -0.5815 0.1589 0.3854 0.040 Uiso 1 1 calc R . .
H21B H -0.5296 0.1013 0.4175 0.040 Uiso 1 1 calc R . .
C212 C -0.7340(4) 0.13861(16) 0.43249(12) 0.0404(9) Uani 1 1 d D . .
H212 H -0.7730 0.1805 0.4356 0.048 Uiso 1 1 calc R A .
C213 C -0.8456(5) 0.10670(18) 0.39301(13) 0.0530(11) Uani 1 1 d D A .
H21C H -0.9495 0.1050 0.4023 0.080 Uiso 1 1 calc R . .
H21D H -0.8083 0.0658 0.3887 0.080 Uiso 1 1 calc R . .
H21E H -0.8503 0.1290 0.3628 0.080 Uiso 1 1 calc R . .
C214 C -0.7273(5) 0.10744(19) 0.48155(12) 0.0560(12) Uani 1 1 d D A .
H21F H -0.8320 0.1056 0.4903 0.084 Uiso 1 1 calc R . .
H21G H -0.6590 0.1303 0.5060 0.084 Uiso 1 1 calc R . .
H21H H -0.6867 0.0665 0.4797 0.084 Uiso 1 1 calc R . .
C221 C -0.5041(4) 0.26090(13) 0.47877(10) 0.0262(7) Uani 1 1 d D A .
H22A H -0.6090 0.2519 0.4864 0.031 Uiso 1 1 calc R . .
H22B H -0.4386 0.2728 0.5092 0.031 Uiso 1 1 calc R . .
C222 C -0.5181(4) 0.31574(14) 0.44483(10) 0.0283(8) Uani 1 1 d D . .
H222 H -0.4104 0.3277 0.4405 0.034 Uiso 1 1 calc R A .
C223 C -0.6077(4) 0.30131(14) 0.39494(10) 0.0320(8) Uani 1 1 d D A .
H22C H -0.5592 0.2669 0.3813 0.048 Uiso 1 1 calc R . .
H22D H -0.6054 0.3363 0.3739 0.048 Uiso 1 1 calc R . .
H22E H -0.7157 0.2915 0.3977 0.048 Uiso 1 1 calc R . .
C224 C -0.5913(4) 0.36956(14) 0.46719(11) 0.0305(8) Uani 1 1 d D A .
H22F H -0.5991 0.4037 0.4449 0.046 Uiso 1 1 calc R . .
H22G H -0.5263 0.3808 0.4974 0.046 Uiso 1 1 calc R . .
H22H H -0.6953 0.3586 0.4735 0.046 Uiso 1 1 calc R . .
C231 C -0.3181(11) 0.1487(4) 0.5116(2) 0.016(3) Uani 0.653(11) 1 d PD A 1
H23A H -0.2229 0.1718 0.5236 0.020 Uiso 0.653(11) 1 calc PR A 1
H23B H -0.3855 0.1503 0.5369 0.020 Uiso 0.653(11) 1 calc PR A 1
C232 C -0.2700(8) 0.0826(3) 0.50642(19) 0.0341(18) Uani 0.653(11) 1 d PD A 1
H232 H -0.3589 0.0539 0.5056 0.041 Uiso 0.653(11) 1 calc PR A 1
C233 C -0.1334(13) 0.0735(5) 0.5553(3) 0.071(3) Uani 0.653(11) 1 d PDU A 1
H23C H -0.1819 0.0770 0.5844 0.106 Uiso 0.653(11) 1 calc PR A 1
H23D H -0.0535 0.1046 0.5556 0.106 Uiso 0.653(11) 1 calc PR A 1
H23E H -0.0858 0.0337 0.5543 0.106 Uiso 0.653(11) 1 calc PR A 1
C234 C -0.1762(12) 0.0722(6) 0.4666(4) 0.046(3) Uani 0.653(11) 1 d PD A 1
H23F H -0.1502 0.0294 0.4652 0.069 Uiso 0.653(11) 1 calc PR A 1
H23G H -0.0804 0.0959 0.4726 0.069 Uiso 0.653(11) 1 calc PR A 1
H23H H -0.2370 0.0845 0.4359 0.069 Uiso 0.653(11) 1 calc PR A 1
C531 C -0.327(3) 0.1471(12) 0.5113(6) 0.074(12) Uani 0.347(11) 1 d PDU A 2
H53A H -0.2959 0.1770 0.5371 0.089 Uiso 0.347(11) 1 calc PR A 2
H53B H -0.4068 0.1210 0.5222 0.089 Uiso 0.347(11) 1 calc PR A 2
C532 C -0.1833(15) 0.1074(5) 0.5079(3) 0.034(4) Uani 0.347(11) 1 d PD A 2
H532 H -0.0828 0.1292 0.5081 0.040 Uiso 0.347(11) 1 calc PR A 2
C533 C -0.227(2) 0.0622(10) 0.4666(7) 0.044(6) Uani 0.347(11) 1 d PDU A 2
H53C H -0.1408 0.0342 0.4655 0.065 Uiso 0.347(11) 1 calc PR A 2
H53D H -0.2493 0.0839 0.4360 0.065 Uiso 0.347(11) 1 calc PR A 2
H53E H -0.3197 0.0395 0.4720 0.065 Uiso 0.347(11) 1 calc PR A 2
C534 C -0.1903(17) 0.0600(7) 0.5532(6) 0.033(4) Uani 0.347(11) 1 d PDU A 2
H53F H -0.1053 0.0308 0.5546 0.049 Uiso 0.347(11) 1 calc PR A 2
H53G H -0.2900 0.0387 0.5483 0.049 Uiso 0.347(11) 1 calc PR A 2
H53H H -0.1797 0.0825 0.5835 0.049 Uiso 0.347(11) 1 calc PR A 2
C311 C 0.4459(4) 0.48221(14) 0.20869(11) 0.0309(8) Uani 1 1 d D B .
H31A H 0.5287 0.5129 0.2098 0.037 Uiso 1 1 calc R . .
H31B H 0.4980 0.4428 0.2153 0.037 Uiso 1 1 calc R . .
C312 C 0.3588(4) 0.48042(16) 0.15755(12) 0.0398(9) Uani 1 1 d D . .
H312 H 0.3060 0.5201 0.1507 0.048 Uiso 1 1 calc R B .
C313 C 0.4698(5) 0.47148(18) 0.12134(13) 0.0551(11) Uani 1 1 d D B .
H31C H 0.4108 0.4708 0.0888 0.083 Uiso 1 1 calc R . .
H31D H 0.5252 0.4333 0.1278 0.083 Uiso 1 1 calc R . .
H31E H 0.5449 0.5046 0.1241 0.083 Uiso 1 1 calc R . .
C314 C 0.2350(5) 0.43195(19) 0.15134(14) 0.0577(12) Uani 1 1 d D B .
H31F H 0.1798 0.4328 0.1183 0.087 Uiso 1 1 calc R . .
H31G H 0.1612 0.4392 0.1738 0.087 Uiso 1 1 calc R . .
H31H H 0.2839 0.3925 0.1580 0.087 Uiso 1 1 calc R . .
C321 C 0.1878(12) 0.5603(6) 0.2419(6) 0.024(4) Uani 0.73(2) 1 d PD B 1
H32A H 0.2456 0.5955 0.2323 0.029 Uiso 0.73(2) 1 calc PR B 1
H32B H 0.1180 0.5466 0.2128 0.029 Uiso 0.73(2) 1 calc PR B 1
C322 C 0.0838(12) 0.5828(5) 0.2778(4) 0.027(2) Uani 0.73(2) 1 d PD B 1
H322 H 0.1513 0.5877 0.3097 0.032 Uiso 0.73(2) 1 calc PR B 1
C323 C -0.0444(8) 0.5377(3) 0.2846(4) 0.038(2) Uani 0.73(2) 1 d PD B 1
H32C H -0.0978 0.5510 0.3109 0.056 Uiso 0.73(2) 1 calc PR B 1
H32D H 0.0019 0.4980 0.2922 0.056 Uiso 0.73(2) 1 calc PR B 1
H32E H -0.1192 0.5352 0.2549 0.056 Uiso 0.73(2) 1 calc PR B 1
C324 C 0.0115(19) 0.6439(5) 0.2638(7) 0.042(4) Uani 0.73(2) 1 d PDU B 1
H32F H -0.0400 0.6592 0.2900 0.062 Uiso 0.73(2) 1 calc PR B 1
H32G H -0.0651 0.6396 0.2346 0.062 Uiso 0.73(2) 1 calc PR B 1
H32H H 0.0929 0.6721 0.2577 0.062 Uiso 0.73(2) 1 calc PR B 1
C621 C 0.190(4) 0.5588(17) 0.2368(18) 0.033(13) Uani 0.27(2) 1 d PDU B 2
H62A H 0.2474 0.5965 0.2328 0.039 Uiso 0.27(2) 1 calc PR B 2
H62B H 0.1349 0.5469 0.2048 0.039 Uiso 0.27(2) 1 calc PR B 2
C622 C 0.070(3) 0.5709(12) 0.2705(12) 0.022(7) Uani 0.27(2) 1 d PDU B 2
H622 H 0.1158 0.5624 0.3046 0.027 Uiso 0.27(2) 1 calc PR B 2
C623 C -0.0756(19) 0.5316(7) 0.2555(12) 0.045(5) Uani 0.27(2) 1 d PDU B 2
H62C H -0.1535 0.5409 0.2762 0.067 Uiso 0.27(2) 1 calc PR B 2
H62D H -0.0469 0.4890 0.2589 0.067 Uiso 0.27(2) 1 calc PR B 2
H62E H -0.1188 0.5401 0.2220 0.067 Uiso 0.27(2) 1 calc PR B 2
C624 C 0.016(4) 0.6368(11) 0.2651(15) 0.020(8) Uani 0.27(2) 1 d PDU B 2
H62F H -0.0583 0.6449 0.2873 0.030 Uiso 0.27(2) 1 calc PR B 2
H62G H -0.0347 0.6439 0.2320 0.030 Uiso 0.27(2) 1 calc PR B 2
H62H H 0.1056 0.6635 0.2726 0.030 Uiso 0.27(2) 1 calc PR B 2
C331 C 0.4684(4) 0.52145(13) 0.31498(10) 0.0259(7) Uani 1 1 d D B .
H33A H 0.5617 0.5401 0.3049 0.031 Uiso 1 1 calc R . .
H33B H 0.4156 0.5531 0.3313 0.031 Uiso 1 1 calc R . .
C332 C 0.5236(4) 0.47248(14) 0.35216(11) 0.0301(8) Uani 1 1 d D . .
H332 H 0.4293 0.4523 0.3610 0.036 Uiso 1 1 calc R B .
C333 C 0.6211(4) 0.42450(14) 0.33192(13) 0.0380(9) Uani 1 1 d D B .
H33C H 0.6522 0.3938 0.3565 0.057 Uiso 1 1 calc R . .
H33D H 0.7140 0.4432 0.3226 0.057 Uiso 1 1 calc R . .
H33E H 0.5597 0.4058 0.3037 0.057 Uiso 1 1 calc R . .
C334 C 0.6144(4) 0.49971(15) 0.39813(12) 0.0407(9) Uani 1 1 d D B .
H33F H 0.5504 0.5302 0.4109 0.061 Uiso 1 1 calc R . .
H33G H 0.7100 0.5184 0.3907 0.061 Uiso 1 1 calc R . .
H33H H 0.6408 0.4679 0.4221 0.061 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'
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
C1 Si1 C111 111.29(14) .
C1 Si1 C121 109.19(13) .
C111 Si1 C121 104.11(13) .
C1 Si1 C131 104.61(13) .
C111 Si1 C131 112.79(14) .
C121 Si1 C131 114.96(15) .
C2 Si2 C531 110.0(8) .
C2 Si2 C211 107.04(15) .
C531 Si2 C211 112.4(10) .
C2 Si2 C221 106.20(14) .
C531 Si2 C221 108.0(6) .
C211 Si2 C221 113.07(15) .
C2 Si2 C231 107.8(3) .
C531 Si2 C231 2.5(13) .
C211 Si2 C231 114.4(3) .
C221 Si2 C231 107.8(2) .
C3 Si3 C311 111.43(14) .
C3 Si3 C621 110.1(12) .
C311 Si3 C621 106.3(12) .
C3 Si3 C331 105.61(13) .
C311 Si3 C331 110.89(15) .
C621 Si3 C331 112.6(19) .
C3 Si3 C321 109.0(4) .
C311 Si3 C321 110.7(4) .
C621 Si3 C321 5(2) .
C331 Si3 C321 109.1(6) .
C46 N1 C44 117.3(2) .
C47 N2 C45 117.5(2) .
C11 C1 Si1 178.6(3) .
C22 C2 Si2 167.9(3) .
C33 C3 Si3 168.6(3) .
C1 C11 C50 176.9(3) .
C2 C22 C43 173.7(3) .
C3 C33 C42 173.4(3) .
C42 C40 C41 121.7(3) .
C42 C40 H40 119.1 .
C41 C40 H40 119.1 .
C43 C41 C40 121.5(3) .
C43 C41 H41 119.3 .
C40 C41 H41 119.3 .
C40 C42 C44 118.4(3) .
C40 C42 C33 123.5(3) .
C44 C42 C33 118.0(3) .
C41 C43 C22 123.2(3) .
C41 C43 C45 118.6(3) .
C22 C43 C45 118.2(3) .
N1 C44 C45 121.2(3) .
N1 C44 C42 119.1(3) .
C45 C44 C42 119.7(3) .
N2 C45 C44 121.0(3) .
N2 C45 C43 118.9(3) .
C44 C45 C43 120.0(3) .
N1 C46 C47 121.8(3) .
N1 C46 C49 118.8(2) .
C47 C46 C49 119.4(3) .
N2 C47 C46 121.3(3) .
N2 C47 C53 118.4(2) 3_566
C46 C47 C53 120.3(3) 3_566
C49 C48 C50 121.0(3) .
C49 C48 H48 119.5 .
C50 C48 H48 119.5 .
C48 C49 C51 120.2(3) .
C48 C49 C46 120.4(3) .
C51 C49 C46 119.3(2) .
C48 C50 C52 119.0(3) .
C48 C50 C11 121.9(3) .
C52 C50 C11 119.2(2) .
C49 C51 C53 118.6(3) .
C49 C51 C51 121.1(3) 3_566
C53 C51 C51 120.3(3) 3_566
C53 C52 C50 120.9(3) .
C53 C52 H52 119.5 .
C50 C52 H52 119.5 .
C52 C53 C51 120.3(3) .
C52 C53 C47 120.2(3) 3_566
C51 C53 C47 119.5(3) 3_566
C112 C111 Si1 121.6(2) .
C112 C111 H11A 106.9 .
Si1 C111 H11A 106.9 .
C112 C111 H11B 106.9 .
Si1 C111 H11B 106.9 .
H11A C111 H11B 106.7 .
C113 C112 C114 110.1(3) .
C113 C112 C111 111.5(2) .
C114 C112 C111 110.6(3) .
C113 C112 H112 108.2 .
C114 C112 H112 108.2 .
C111 C112 H112 108.2 .
C112 C113 H11C 109.5 .
C112 C113 H11D 109.5 .
H11C C113 H11D 109.5 .
C112 C113 H11E 109.5 .
H11C C113 H11E 109.5 .
H11D C113 H11E 109.5 .
C112 C114 H11F 109.5 .
C112 C114 H11G 109.5 .
H11F C114 H11G 109.5 .
C112 C114 H11H 109.5 .
H11F C114 H11H 109.5 .
H11G C114 H11H 109.5 .
C122 C121 Si1 119.4(2) .
C122 C121 H12A 107.5 .
Si1 C121 H12A 107.5 .
C122 C121 H12B 107.5 .
Si1 C121 H12B 107.5 .
H12A C121 H12B 107.0 .
C124 C122 C121 112.5(3) .
C124 C122 C123 110.6(3) .
C121 C122 C123 110.6(2) .
C124 C122 H122 107.7 .
C121 C122 H122 107.7 .
C123 C122 H122 107.7 .
C122 C123 H12C 109.5 .
C122 C123 H12D 109.5 .
H12C C123 H12D 109.5 .
C122 C123 H12E 109.5 .
H12C C123 H12E 109.5 .
H12D C123 H12E 109.5 .
C122 C124 H12F 109.5 .
C122 C124 H12G 109.5 .
H12F C124 H12G 109.5 .
C122 C124 H12H 109.5 .
H12F C124 H12H 109.5 .
H12G C124 H12H 109.5 .
C132 C131 Si1 119.6(2) .
C132 C131 H13A 107.4 .
Si1 C131 H13A 107.4 .
C132 C131 H13B 107.4 .
Si1 C131 H13B 107.4 .
H13A C131 H13B 107.0 .
C133 C132 C134 109.5(3) .
C133 C132 C131 112.5(3) .
C134 C132 C131 110.2(3) .
C133 C132 H132 108.1 .
C134 C132 H132 108.1 .
C131 C132 H132 108.1 .
C132 C133 H13C 109.5 .
C132 C133 H13D 109.5 .
H13C C133 H13D 109.5 .
C132 C133 H13E 109.5 .
H13C C133 H13E 109.5 .
H13D C133 H13E 109.5 .
C132 C134 H13F 109.5 .
C132 C134 H13G 109.5 .
H13F C134 H13G 109.5 .
C132 C134 H13H 109.5 .
H13F C134 H13H 109.5 .
H13G C134 H13H 109.5 .
C212 C211 Si2 117.8(2) .
C212 C211 H21A 107.9 .
Si2 C211 H21A 107.9 .
C212 C211 H21B 107.9 .
Si2 C211 H21B 107.9 .
H21A C211 H21B 107.2 .
C211 C212 C213 110.5(3) .
C211 C212 C214 110.4(3) .
C213 C212 C214 112.0(3) .
C211 C212 H212 107.9 .
C213 C212 H212 107.9 .
C214 C212 H212 107.9 .
C212 C213 H21C 109.5 .
C212 C213 H21D 109.5 .
H21C C213 H21D 109.5 .
C212 C213 H21E 109.5 .
H21C C213 H21E 109.5 .
H21D C213 H21E 109.5 .
C212 C214 H21F 109.5 .
C212 C214 H21G 109.5 .
H21F C214 H21G 109.5 .
C212 C214 H21H 109.5 .
H21F C214 H21H 109.5 .
H21G C214 H21H 109.5 .
C222 C221 Si2 118.0(2) .
C222 C221 H22A 107.8 .
Si2 C221 H22A 107.8 .
C222 C221 H22B 107.8 .
Si2 C221 H22B 107.8 .
H22A C221 H22B 107.1 .
C223 C222 C224 110.7(3) .
C223 C222 C221 112.6(2) .
C224 C222 C221 111.2(2) .
C223 C222 H222 107.4 .
C224 C222 H222 107.4 .
C221 C222 H222 107.4 .
C222 C223 H22C 109.5 .
C222 C223 H22D 109.5 .
H22C C223 H22D 109.5 .
C222 C223 H22E 109.5 .
H22C C223 H22E 109.5 .
H22D C223 H22E 109.5 .
C222 C224 H22F 109.5 .
C222 C224 H22G 109.5 .
H22F C224 H22G 109.5 .
C222 C224 H22H 109.5 .
H22F C224 H22H 109.5 .
H22G C224 H22H 109.5 .
C232 C231 Si2 119.0(5) .
C232 C231 H23A 107.6 .
Si2 C231 H23A 107.6 .
C232 C231 H23B 107.6 .
Si2 C231 H23B 107.6 .
H23A C231 H23B 107.0 .
C234 C232 C231 113.8(8) .
C234 C232 C233 101.2(7) .
C231 C232 C233 101.8(6) .
C234 C232 H232 113.0 .
C231 C232 H232 113.0 .
C233 C232 H232 113.0 .
C232 C233 H23C 109.5 .
C232 C233 H23D 109.5 .
H23C C233 H23D 109.5 .
C232 C233 H23E 109.5 .
H23C C233 H23E 109.5 .
H23D C233 H23E 109.5 .
C232 C234 H23F 109.5 .
C232 C234 H23G 109.5 .
H23F C234 H23G 109.5 .
C232 C234 H23H 109.5 .
H23F C234 H23H 109.5 .
H23G C234 H23H 109.5 .
C532 C531 Si2 120.0(12) .
C532 C531 H53A 107.3 .
Si2 C531 H53A 107.3 .
C532 C531 H53B 107.3 .
Si2 C531 H53B 107.3 .
H53A C531 H53B 106.9 .
C533 C532 C531 108.1(14) .
C533 C532 C534 97.6(12) .
C531 C532 C534 101.0(11) .
C533 C532 H532 115.9 .
C531 C532 H532 115.9 .
C534 C532 H532 115.9 .
C532 C533 H53C 109.5 .
C532 C533 H53D 109.5 .
H53C C533 H53D 109.5 .
C532 C533 H53E 109.5 .
H53C C533 H53E 109.5 .
H53D C533 H53E 109.5 .
C532 C534 H53F 109.5 .
C532 C534 H53G 109.5 .
H53F C534 H53G 109.5 .
C532 C534 H53H 109.5 .
H53F C534 H53H 109.5 .
H53G C534 H53H 109.5 .
C312 C311 Si3 118.7(2) .
C312 C311 H31A 107.6 .
Si3 C311 H31A 107.6 .
C312 C311 H31B 107.6 .
Si3 C311 H31B 107.6 .
H31A C311 H31B 107.1 .
C314 C312 C313 110.1(3) .
C314 C312 C311 111.8(3) .
C313 C312 C311 111.2(3) .
C314 C312 H312 107.9 .
C313 C312 H312 107.9 .
C311 C312 H312 107.9 .
C312 C313 H31C 109.5 .
C312 C313 H31D 109.5 .
H31C C313 H31D 109.5 .
C312 C313 H31E 109.5 .
H31C C313 H31E 109.5 .
H31D C313 H31E 109.5 .
C312 C314 H31F 109.5 .
C312 C314 H31G 109.5 .
H31F C314 H31G 109.5 .
C312 C314 H31H 109.5 .
H31F C314 H31H 109.5 .
H31G C314 H31H 109.5 .
C322 C321 Si3 120.6(8) .
C322 C321 H32A 107.2 .
Si3 C321 H32A 107.2 .
C322 C321 H32B 107.2 .
Si3 C321 H32B 107.2 .
H32A C321 H32B 106.8 .
C324 C322 C323 109.6(8) .
C324 C322 C321 112.4(8) .
C323 C322 C321 112.3(8) .
C324 C322 H322 107.4 .
C323 C322 H322 107.4 .
C321 C322 H322 107.4 .
C322 C323 H32C 109.5 .
C322 C323 H32D 109.5 .
H32C C323 H32D 109.5 .
C322 C323 H32E 109.5 .
H32C C323 H32E 109.5 .
H32D C323 H32E 109.5 .
C322 C324 H32F 109.5 .
C322 C324 H32G 109.5 .
H32F C324 H32G 109.5 .
C322 C324 H32H 109.5 .
H32F C324 H32H 109.5 .
H32G C324 H32H 109.5 .
C622 C621 Si3 114(2) .
C622 C621 H62A 108.8 .
Si3 C621 H62A 108.8 .
C622 C621 H62B 108.8 .
Si3 C621 H62B 108.8 .
H62A C621 H62B 107.7 .
C624 C622 C621 109.5(18) .
C624 C622 C623 106.5(17) .
C621 C622 C623 110(2) .
C624 C622 H622 110.3 .
C621 C622 H622 110.3 .
C623 C622 H622 110.3 .
C622 C623 H62C 109.5 .
C622 C623 H62D 109.5 .
H62C C623 H62D 109.5 .
C622 C623 H62E 109.5 .
H62C C623 H62E 109.5 .
H62D C623 H62E 109.5 .
C622 C624 H62F 109.5 .
C622 C624 H62G 109.5 .
H62F C624 H62G 109.5 .
C622 C624 H62H 109.5 .
H62F C624 H62H 109.5 .
H62G C624 H62H 109.5 .
C332 C331 Si3 117.8(2) .
C332 C331 H33A 107.8 .
Si3 C331 H33A 107.8 .
C332 C331 H33B 107.8 .
Si3 C331 H33B 107.8 .
H33A C331 H33B 107.2 .
C333 C332 C334 110.2(3) .
C333 C332 C331 112.0(3) .
C334 C332 C331 111.3(3) .
C333 C332 H332 107.7 .
C334 C332 H332 107.7 .
C331 C332 H332 107.7 .
C332 C333 H33C 109.5 .
C332 C333 H33D 109.5 .
H33C C333 H33D 109.5 .
C332 C333 H33E 109.5 .
H33C C333 H33E 109.5 .
H33D C333 H33E 109.5 .
C332 C334 H33F 109.5 .
C332 C334 H33G 109.5 .
H33F C334 H33G 109.5 .
C332 C334 H33H 109.5 .
H33F C334 H33H 109.5 .
H33G C334 H33H 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C1 1.848(3) .
Si1 C111 1.871(3) .
Si1 C121 1.876(3) .
Si1 C131 1.885(3) .
Si2 C2 1.845(4) .
Si2 C531 1.866(13) .
Si2 C211 1.877(3) .
Si2 C221 1.880(3) .
Si2 C231 1.881(5) .
Si3 C3 1.842(3) .
Si3 C311 1.874(3) .
Si3 C621 1.876(15) .
Si3 C331 1.882(3) .
Si3 C321 1.885(6) .
N1 C46 1.325(4) .
N1 C44 1.350(3) .
N2 C47 1.327(3) .
N2 C45 1.353(4) .
C1 C11 1.199(4) .
C2 C22 1.187(4) .
C3 C33 1.197(4) .
C11 C50 1.448(4) .
C22 C43 1.433(4) .
C33 C42 1.434(4) .
C40 C42 1.382(4) .
C40 C41 1.403(4) .
C40 H40 0.9500 .
C41 C43 1.372(4) .
C41 H41 0.9500 .
C42 C44 1.431(4) .
C43 C45 1.434(4) .
C44 C45 1.419(4) .
C46 C47 1.429(4) .
C46 C49 1.464(4) .
C47 C53 1.459(4) 3_566
C48 C49 1.396(4) .
C48 C50 1.397(4) .
C48 H48 0.9500 .
C49 C51 1.413(4) .
C50 C52 1.398(4) .
C51 C53 1.413(4) .
C51 C51 1.443(5) 3_566
C52 C53 1.395(4) .
C52 H52 0.9500 .
C53 C47 1.459(4) 3_566
C111 C112 1.526(4) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C112 C113 1.520(4) .
C112 C114 1.524(4) .
C112 H112 1.0000 .
C113 H11C 0.9800 .
C113 H11D 0.9800 .
C113 H11E 0.9800 .
C114 H11F 0.9800 .
C114 H11G 0.9800 .
C114 H11H 0.9800 .
C121 C122 1.537(4) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C122 C124 1.512(4) .
C122 C123 1.542(4) .
C122 H122 1.0000 .
C123 H12C 0.9800 .
C123 H12D 0.9800 .
C123 H12E 0.9800 .
C124 H12F 0.9800 .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C131 C132 1.531(4) .
C131 H13A 0.9900 .
C131 H13B 0.9900 .
C132 C133 1.522(4) .
C132 C134 1.527(4) .
C132 H132 1.0000 .
C133 H13C 0.9800 .
C133 H13D 0.9800 .
C133 H13E 0.9800 .
C134 H13F 0.9800 .
C134 H13G 0.9800 .
C134 H13H 0.9800 .
C211 C212 1.532(5) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 C213 1.534(4) .
C212 C214 1.538(5) .
C212 H212 1.0000 .
C213 H21C 0.9800 .
C213 H21D 0.9800 .
C213 H21E 0.9800 .
C214 H21F 0.9800 .
C214 H21G 0.9800 .
C214 H21H 0.9800 .
C221 C222 1.542(4) .
C221 H22A 0.9900 .
C221 H22B 0.9900 .
C222 C223 1.533(4) .
C222 C224 1.535(4) .
C222 H222 1.0000 .
C223 H22C 0.9800 .
C223 H22D 0.9800 .
C223 H22E 0.9800 .
C224 H22F 0.9800 .
C224 H22G 0.9800 .
C224 H22H 0.9800 .
C231 C232 1.541(8) .
C231 H23A 0.9900 .
C231 H23B 0.9900 .
C232 C234 1.502(10) .
C232 C233 1.688(9) .
C232 H232 1.0000 .
C233 H23C 0.9800 .
C233 H23D 0.9800 .
C233 H23E 0.9800 .
C234 H23F 0.9800 .
C234 H23G 0.9800 .
C234 H23H 0.9800 .
C531 C532 1.544(14) .
C531 H53A 0.9900 .
C531 H53B 0.9900 .
C532 C533 1.540(14) .
C532 C534 1.663(13) .
C532 H532 1.0000 .
C533 H53C 0.9800 .
C533 H53D 0.9800 .
C533 H53E 0.9800 .
C534 H53F 0.9800 .
C534 H53G 0.9800 .
C534 H53H 0.9800 .
C311 C312 1.522(4) .
C311 H31A 0.9900 .
C311 H31B 0.9900 .
C312 C314 1.515(5) .
C312 C313 1.520(5) .
C312 H312 1.0000 .
C313 H31C 0.9800 .
C313 H31D 0.9800 .
C313 H31E 0.9800 .
C314 H31F 0.9800 .
C314 H31G 0.9800 .
C314 H31H 0.9800 .
C321 C322 1.541(9) .
C321 H32A 0.9900 .
C321 H32B 0.9900 .
C322 C324 1.522(9) .
C322 C323 1.534(8) .
C322 H322 1.0000 .
C323 H32C 0.9800 .
C323 H32D 0.9800 .
C323 H32E 0.9800 .
C324 H32F 0.9800 .
C324 H32G 0.9800 .
C324 H32H 0.9800 .
C621 C622 1.540(15) .
C621 H62A 0.9900 .
C621 H62B 0.9900 .
C622 C624 1.539(14) .
C622 C623 1.543(15) .
C622 H622 1.0000 .
C623 H62C 0.9800 .
C623 H62D 0.9800 .
C623 H62E 0.9800 .
C624 H62F 0.9800 .
C624 H62G 0.9800 .
C624 H62H 0.9800 .
C331 C332 1.535(4) .
C331 H33A 0.9900 .
C331 H33B 0.9900 .
C332 C333 1.526(4) .
C332 C334 1.534(4) .
C332 H332 1.0000 .
C333 H33C 0.9800 .
C333 H33D 0.9800 .
C333 H33E 0.9800 .
C334 H33F 0.9800 .
C334 H33G 0.9800 .
C334 H33H 0.9800 .
