#------------------------------------------------------------------------------
#$Date: 2017-09-25 01:35:54 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201208 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/19/7111951.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_7111951
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_sum            'C148 H98 N4 Si6'
_chemical_formula_weight         2100.84
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 101.5443(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.4521(4)
_cell_length_b                   19.5717(5)
_cell_length_c                   20.2714(5)
_cell_measurement_reflns_used    5839
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.236
_cell_measurement_theta_min      2.300
_cell_volume                     6784.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11305
_diffrn_reflns_theta_full        24.53
_diffrn_reflns_theta_max         24.53
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.1407 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.8994.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1098
_platon_squeeze_details
;
;
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         11305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1061P)²+0.7623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                7708
_reflns_number_total             11305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48742c.txt
_cod_data_source_block           spm369
_cod_database_code               7111951
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 0.36120(5) 0.76414(4) 0.90772(4) 0.0271(2) Uani 1 1 d .
Si2 Si 0.18766(5) 0.65525(4) 1.17294(4) 0.0284(2) Uani 1 1 d .
Si3 Si -0.14563(5) 1.07878(5) 0.57484(4) 0.0337(2) Uani 1 1 d .
N1 N 0.00994(12) 1.00065(11) 0.81080(10) 0.0181(5) Uani 1 1 d .
N2 N 0.11346(12) 0.90323(11) 0.88289(10) 0.0179(5) Uani 1 1 d .
C1 C 0.27798(18) 0.80741(15) 0.85440(15) 0.0282(7) Uani 1 1 d .
C2 C 0.22476(17) 0.83886(15) 0.82143(14) 0.0250(7) Uani 1 1 d .
C3 C 0.16280(16) 0.87837(15) 0.78325(14) 0.0244(7) Uani 1 1 d .
C4 C 0.15406(18) 0.88574(17) 0.71454(15) 0.0356(8) Uani 1 1 d .
H4A H 0.1900 0.8637 0.6920 0.043 Uiso 1 1 calc R
C5 C 0.09364(18) 0.92489(17) 0.67732(15) 0.0356(8) Uani 1 1 d .
H5A H 0.0876 0.9265 0.6297 0.043 Uiso 1 1 calc R
C6 C 0.04272(16) 0.96106(15) 0.70754(14) 0.0249(7) Uani 1 1 d .
C7 C -0.02016(17) 0.99940(15) 0.66837(14) 0.0259(7) Uani 1 1 d .
C8 C -0.07229(19) 1.02861(17) 0.63229(15) 0.0342(8) Uani 1 1 d .
C9 C 0.05343(15) 0.95926(14) 0.77944(13) 0.0198(6) Uani 1 1 d .
C10 C 0.10977(15) 0.91409(13) 0.81669(13) 0.0185(6) Uani 1 1 d .
C11 C 0.06630(14) 0.94090(13) 0.91259(13) 0.0166(6) Uani 1 1 d .
C12 C 0.01972(15) 0.99377(13) 0.87739(13) 0.0173(6) Uani 1 1 d .
C13 C 0.09862(15) 0.86902(13) 1.01500(13) 0.0189(6) Uani 1 1 d .
H13A H 0.1263 0.8389 0.9913 0.023 Uiso 1 1 calc R
C14 C 0.06309(15) 0.92630(13) 0.98265(13) 0.0166(6) Uani 1 1 d .
C15 C 0.02038(14) 0.97098(13) 1.01706(12) 0.0158(6) Uani 1 1 d .
C16 C 0.09480(15) 0.85434(13) 1.08158(13) 0.0184(6) Uani 1 1 d .
C17 C 0.12761(16) 0.79160(14) 1.11254(13) 0.0204(6) Uani 1 1 d .
C18 C 0.15480(16) 0.73858(15) 1.13592(14) 0.0243(7) Uani 1 1 d .
C19 C 0.05751(15) 0.90055(13) 1.11722(13) 0.0185(6) Uani 1 1 d .
H19A H 0.0574 0.8925 1.1634 0.022 Uiso 1 1 calc R
C20 C 0.02043(14) 0.95833(13) 1.08567(13) 0.0162(6) Uani 1 1 d .
C111 C 0.34436(13) 0.66973(9) 0.90088(12) 0.0368(8) Uani 1 1 d G
C112 C 0.35040(14) 0.63483(12) 0.84242(11) 0.0516(10) Uani 1 1 d G
H11A H 0.3697 0.6576 0.8077 0.062 Uiso 1 1 calc R
C113 C 0.32823(16) 0.56662(12) 0.83478(14) 0.0728(14) Uani 1 1 d G
H11B H 0.3324 0.5428 0.7948 0.087 Uiso 1 1 calc R
C114 C 0.30002(15) 0.53330(9) 0.88561(19) 0.0792(17) Uani 1 1 d G
H11C H 0.2849 0.4867 0.8804 0.095 Uiso 1 1 calc R
C115 C 0.29397(15) 0.56819(14) 0.94407(16) 0.0805(16) Uani 1 1 d G
H11D H 0.2747 0.5454 0.9788 0.097 Uiso 1 1 calc R
C116 C 0.31614(15) 0.63641(13) 0.95171(11) 0.0562(11) Uani 1 1 d G
H11E H 0.3120 0.6603 0.9917 0.067 Uiso 1 1 calc R
C121 C 0.45168(9) 0.79298(10) 0.87840(12) 0.0299(7) Uani 1 1 d G
C122 C 0.45600(11) 0.85942(10) 0.85518(14) 0.0512(10) Uani 1 1 d G
H12B H 0.4115 0.8884 0.8496 0.061 Uiso 1 1 calc R
C123 C 0.52547(13) 0.88349(9) 0.84015(15) 0.0646(12) Uani 1 1 d G
H12C H 0.5284 0.9289 0.8243 0.077 Uiso 1 1 calc R
C124 C 0.59061(10) 0.84113(11) 0.84836(14) 0.0554(11) Uani 1 1 d G
H12D H 0.6381 0.8576 0.8381 0.066 Uiso 1 1 calc R
C125 C 0.58630(9) 0.77469(10) 0.87158(13) 0.0449(9) Uani 1 1 d G
H12E H 0.6308 0.7457 0.8772 0.054 Uiso 1 1 calc R
C126 C 0.51683(11) 0.75062(8) 0.88661(11) 0.0348(8) Uani 1 1 d G
H12F H 0.5139 0.7052 0.9025 0.042 Uiso 1 1 calc R
C131 C 0.36609(11) 0.79399(11) 0.99685(8) 0.0303(7) Uani 1 1 d G
C132 C 0.43794(9) 0.79391(12) 1.04129(10) 0.0407(8) Uani 1 1 d G
H13B H 0.4828 0.7757 1.0276 0.049 Uiso 1 1 calc R
C133 C 0.44420(9) 0.82044(13) 1.10576(9) 0.0478(9) Uani 1 1 d G
H13C H 0.4933 0.8204 1.1361 0.057 Uiso 1 1 calc R
C134 C 0.37861(12) 0.84705(13) 1.12578(8) 0.0493(10) Uani 1 1 d G
H13D H 0.3829 0.8652 1.1698 0.059 Uiso 1 1 calc R
C135 C 0.30676(10) 0.84713(12) 1.08133(10) 0.0412(9) Uani 1 1 d G
H13E H 0.2619 0.8653 1.0950 0.049 Uiso 1 1 calc R
C136 C 0.30050(8) 0.82060(12) 1.01686(9) 0.0346(8) Uani 1 1 d G
H13F H 0.2514 0.8207 0.9865 0.041 Uiso 1 1 calc R
C211 C -0.09141(14) 1.14762(12) 0.53717(12) 0.0418(9) Uani 1 1 d G
C212 C -0.11303(16) 1.21601(14) 0.53664(15) 0.0763(14) Uani 1 1 d G
H21A H -0.1569 1.2293 0.5548 0.092 Uiso 1 1 calc R
C213 C -0.0704(2) 1.26490(11) 0.50959(17) 0.0986(18) Uani 1 1 d G
H21B H -0.0852 1.3116 0.5092 0.118 Uiso 1 1 calc R
C214 C -0.0062(2) 1.24540(16) 0.48307(16) 0.0898(17) Uani 1 1 d G
H21C H 0.0229 1.2788 0.4646 0.108 Uiso 1 1 calc R
C215 C 0.01542(15) 1.17701(18) 0.48360(14) 0.0774(14) Uani 1 1 d G
H21D H 0.0593 1.1637 0.4655 0.093 Uiso 1 1 calc R
C216 C -0.02718(15) 1.12812(13) 0.51065(13) 0.0598(11) Uani 1 1 d G
H21E H -0.0124 1.0814 0.5110 0.072 Uiso 1 1 calc R
C221 C -0.19745(13) 1.02031(12) 0.50710(10) 0.0387(8) Uani 1 1 d G
C222 C -0.20452(17) 0.95119(13) 0.52048(11) 0.0711(13) Uani 1 1 d G
H22A H -0.1797 0.9329 0.5628 0.085 Uiso 1 1 calc R
C223 C -0.2478(2) 0.90877(11) 0.47191(15) 0.0890(16) Uani 1 1 d G
H22B H -0.2527 0.8615 0.4811 0.107 Uiso 1 1 calc R
C224 C -0.28408(16) 0.93547(15) 0.40997(13) 0.0706(13) Uani 1 1 d G
H22C H -0.3137 0.9065 0.3768 0.085 Uiso 1 1 calc R
C225 C -0.27701(16) 1.00459(16) 0.39659(10) 0.0758(14) Uani 1 1 d G
H22D H -0.3018 1.0228 0.3543 0.091 Uiso 1 1 calc R
C226 C -0.23370(16) 1.04702(12) 0.44516(12) 0.0621(12) Uani 1 1 d G
H22E H -0.2289 1.0943 0.4360 0.074 Uiso 1 1 calc R
C231 C -0.21486(11) 1.11930(12) 0.62408(9) 0.0364(8) Uani 1 1 d G
C232 C -0.28005(13) 1.15475(13) 0.59034(8) 0.0543(10) Uani 1 1 d G
H23A H -0.2902 1.1578 0.5426 0.065 Uiso 1 1 calc R
C233 C -0.33040(12) 1.18572(13) 0.62644(12) 0.0630(12) Uani 1 1 d G
H23B H -0.3750 1.2099 0.6034 0.076 Uiso 1 1 calc R
C234 C -0.31554(13) 1.18124(13) 0.69628(12) 0.0541(10) Uani 1 1 d G
H23C H -0.3500 1.2024 0.7210 0.065 Uiso 1 1 calc R
C235 C -0.25035(14) 1.14580(13) 0.73001(8) 0.0515(10) Uani 1 1 d G
H23D H -0.2402 1.1427 0.7777 0.062 Uiso 1 1 calc R
C236 C -0.20001(11) 1.11483(12) 0.69391(9) 0.0383(8) Uani 1 1 d G
H23E H -0.1554 1.0906 0.7170 0.046 Uiso 1 1 calc R
C311 C 0.29326(9) 0.65809(11) 1.21533(10) 0.0316(7) Uani 1 1 d G
C312 C 0.31629(11) 0.63475(12) 1.28107(10) 0.0459(9) Uani 1 1 d G
H31A H 0.2784 0.6177 1.3046 0.055 Uiso 1 1 calc R
C313 C 0.39478(12) 0.63633(13) 1.31238(9) 0.0556(11) Uani 1 1 d G
H31B H 0.4105 0.6204 1.3573 0.067 Uiso 1 1 calc R
C314 C 0.45023(9) 0.66127(13) 1.27794(11) 0.0491(10) Uani 1 1 d G
H31C H 0.5039 0.6623 1.2993 0.059 Uiso 1 1 calc R
C315 C 0.42719(10) 0.68461(12) 1.21220(11) 0.0462(9) Uani 1 1 d G
H31D H 0.4651 0.7017 1.1887 0.055 Uiso 1 1 calc R
C316 C 0.34870(11) 0.68303(11) 1.18090(8) 0.0366(8) Uani 1 1 d G
H31E H 0.3330 0.6990 1.1360 0.044 Uiso 1 1 calc R
C321 C 0.17141(12) 0.58955(9) 1.10396(10) 0.0321(7) Uani 1 1 d G
C322 C 0.21340(11) 0.52876(10) 1.11294(9) 0.0381(8) Uani 1 1 d G
H32A H 0.2553 0.5234 1.1505 0.046 Uiso 1 1 calc R
C323 C 0.19407(13) 0.47576(8) 1.06697(12) 0.0452(9) Uani 1 1 d G
H32B H 0.2228 0.4342 1.0731 0.054 Uiso 1 1 calc R
C324 C 0.13273(14) 0.48355(10) 1.01204(11) 0.0517(10) Uani 1 1 d G
H32C H 0.1195 0.4473 0.9806 0.062 Uiso 1 1 calc R
C325 C 0.09074(12) 0.54433(12) 1.00307(10) 0.0610(11) Uani 1 1 d G
H32D H 0.0488 0.5497 0.9655 0.073 Uiso 1 1 calc R
C326 C 0.11007(12) 0.59733(10) 1.04903(11) 0.0499(10) Uani 1 1 d G
H32E H 0.0814 0.6389 1.0429 0.060 Uiso 1 1 calc R
C331 C 0.12134(12) 0.63496(11) 1.23319(10) 0.0347(8) Uani 1 1 d G
C332 C 0.08983(14) 0.56984(10) 1.23427(11) 0.0482(10) Uani 1 1 d G
H33A H 0.1046 0.5347 1.2070 0.058 Uiso 1 1 calc R
C333 C 0.03668(14) 0.55612(12) 1.27528(13) 0.0643(12) Uani 1 1 d G
H33B H 0.0151 0.5116 1.2760 0.077 Uiso 1 1 calc R
C335 C 0.01504(13) 0.60752(15) 1.31521(12) 0.0634(12) Uani 1 1 d G
H33C H -0.0213 0.5981 1.3432 0.076 Uiso 1 1 calc R
C334 C 0.04656(15) 0.67264(13) 1.31414(11) 0.0623(12) Uani 1 1 d G
H33D H 0.0318 0.7078 1.3414 0.075 Uiso 1 1 calc R
C336 C 0.09971(14) 0.68636(9) 1.27313(12) 0.0470(9) Uani 1 1 d G
H33E H 0.1212 0.7309 1.2724 0.056 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
Si Si 0.0817 0.0704 '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'
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'
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
C1 Si1 C111 108.53(13) .
C1 Si1 C121 106.91(12) .
C111 Si1 C121 113.70(10) .
C1 Si1 C131 107.49(11) .
C111 Si1 C131 110.69(11) .
C121 Si1 C131 109.26(10) .
C18 Si2 C311 111.04(12) .
C18 Si2 C321 108.35(11) .
C311 Si2 C321 110.50(10) .
C18 Si2 C331 105.63(11) .
C311 Si2 C331 112.61(10) .
C321 Si2 C331 108.49(11) .
C8 Si3 C221 108.15(14) .
C8 Si3 C231 109.16(12) .
C221 Si3 C231 112.18(11) .
C8 Si3 C211 107.19(13) .
C221 Si3 C211 110.23(12) .
C231 Si3 C211 109.79(12) .
C12 N1 C9 116.4(2) .
C11 N2 C10 116.8(2) .
C2 C1 Si1 176.5(3) .
C1 C2 C3 178.0(3) .
C4 C3 C2 121.6(3) .
C4 C3 C10 118.4(3) .
C2 C3 C10 119.9(2) .
C3 C4 C5 121.5(3) .
C6 C5 C4 121.9(3) .
C5 C6 C7 121.0(3) .
C5 C6 C9 118.5(3) .
C7 C6 C9 120.5(2) .
C8 C7 C6 175.7(3) .
C7 C8 Si3 174.7(3) .
N1 C9 C10 121.1(2) .
N1 C9 C6 119.5(2) .
C10 C9 C6 119.4(2) .
N2 C10 C9 121.1(2) .
N2 C10 C3 119.2(2) .
C9 C10 C3 119.7(2) .
N2 C11 C12 121.3(2) .
N2 C11 C14 118.5(2) .
C12 C11 C14 120.2(2) .
N1 C12 C11 121.9(2) .
N1 C12 C20 118.4(2) 3_577
C11 C12 C20 119.7(2) 3_577
C14 C13 C16 121.5(2) .
C13 C14 C15 119.8(2) .
C13 C14 C11 121.3(2) .
C15 C14 C11 118.9(2) .
C20 C15 C14 118.6(2) .
C20 C15 C15 120.9(3) 3_577
C14 C15 C15 120.5(3) 3_577
C13 C16 C19 119.0(2) .
C13 C16 C17 120.3(2) .
C19 C16 C17 120.7(2) .
C18 C17 C16 177.6(3) .
C17 C18 Si2 174.8(3) .
C20 C19 C16 120.6(2) .
C19 C20 C15 120.2(2) .
C19 C20 C12 120.7(2) 3_577
C15 C20 C12 119.1(2) 3_577
C112 C111 C116 120.0 .
C112 C111 Si1 120.70(14) .
C116 C111 Si1 118.81(14) .
C111 C112 C113 120.0 .
C114 C113 C112 120.0 .
C113 C114 C115 120.0 .
C116 C115 C114 120.0 .
C115 C116 C111 120.0 .
C122 C121 C126 120.0 .
C122 C121 Si1 119.56(11) .
C126 C121 Si1 120.09(11) .
C123 C122 C121 120.0 .
C122 C123 C124 120.0 .
C123 C124 C125 120.0 .
C124 C125 C126 120.0 .
C125 C126 C121 120.0 .
C132 C131 C136 120.0 .
C132 C131 Si1 118.89(11) .
C136 C131 Si1 120.93(11) .
C131 C132 C133 120.0 .
C134 C133 C132 120.0 .
C133 C134 C135 120.0 .
C136 C135 C134 120.0 .
C135 C136 C131 120.0 .
C212 C211 C216 120.0 .
C212 C211 Si3 122.12(15) .
C216 C211 Si3 117.87(15) .
C213 C212 C211 120.0 .
C212 C213 C214 120.0 .
C215 C214 C213 120.0 .
C216 C215 C214 120.0 .
C215 C216 C211 120.0 .
C222 C221 C226 120.0 .
C222 C221 Si3 119.98(14) .
C226 C221 Si3 119.85(14) .
C221 C222 C223 120.0 .
C222 C223 C224 120.0 .
C225 C224 C223 120.0 .
C226 C225 C224 120.0 .
C225 C226 C221 120.0 .
C232 C231 C236 120.0 .
C232 C231 Si3 119.78(12) .
C236 C231 Si3 120.21(12) .
C231 C232 C233 120.0 .
C234 C233 C232 120.0 .
C235 C234 C233 120.0 .
C236 C235 C234 120.0 .
C235 C236 C231 120.0 .
C312 C311 C316 120.0 .
C312 C311 Si2 119.98(11) .
C316 C311 Si2 120.02(11) .
C311 C312 C313 120.0 .
C312 C313 C314 120.0 .
C315 C314 C313 120.0 .
C316 C315 C314 120.0 .
C315 C316 C311 120.0 .
C322 C321 C326 120.0 .
C322 C321 Si2 119.42(11) .
C326 C321 Si2 119.91(11) .
C323 C322 C321 120.0 .
C322 C323 C324 120.0 .
C325 C324 C323 120.0 .
C326 C325 C324 120.0 .
C325 C326 C321 120.0 .
C332 C331 C336 120.0 .
C332 C331 Si2 119.96(12) .
C336 C331 Si2 119.89(12) .
C331 C332 C333 120.0 .
C335 C333 C332 120.0 .
C333 C335 C334 120.0 .
C336 C334 C335 120.0 .
C334 C336 C331 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C1 1.835(3) .
Si1 C111 1.8718(19) .
Si1 C121 1.8818(16) .
Si1 C131 1.8843(17) .
Si2 C18 1.838(3) .
Si2 C311 1.8719(17) .
Si2 C321 1.8789(18) .
Si2 C331 1.8853(18) .
Si3 C8 1.834(3) .
Si3 C221 1.875(2) .
Si3 C231 1.8887(17) .
Si3 C211 1.893(2) .
N1 C12 1.333(3) .
N1 C9 1.352(3) .
N2 C11 1.335(3) .
N2 C10 1.347(3) .
C1 C2 1.200(4) .
C2 C3 1.425(4) .
C3 C4 1.378(4) .
C3 C10 1.434(4) .
C4 C5 1.396(4) .
C5 C6 1.372(4) .
C6 C7 1.431(4) .
C6 C9 1.432(4) .
C7 C8 1.193(4) .
C9 C10 1.422(4) .
C11 C12 1.417(4) .
C11 C14 1.461(4) .
C12 C20 1.463(4) 3_577
C13 C14 1.382(4) .
C13 C16 1.394(4) .
C14 C15 1.419(4) .
C15 C20 1.412(4) .
C15 C15 1.441(5) 3_577
C16 C19 1.397(4) .
C16 C17 1.444(4) .
C17 C18 1.199(4) .
C19 C20 1.393(4) .
C20 C12 1.463(4) 3_577
C111 C112 1.3900 .
C111 C116 1.3900 .
C112 C113 1.3900 .
C113 C114 1.3900 .
C114 C115 1.3900 .
C115 C116 1.3900 .
C121 C122 1.3900 .
C121 C126 1.3900 .
C122 C123 1.3900 .
C123 C124 1.3900 .
C124 C125 1.3900 .
C125 C126 1.3900 .
C131 C132 1.3900 .
C131 C136 1.3900 .
C132 C133 1.3900 .
C133 C134 1.3900 .
C134 C135 1.3900 .
C135 C136 1.3900 .
C211 C212 1.3900 .
C211 C216 1.3900 .
C212 C213 1.3900 .
C213 C214 1.3900 .
C214 C215 1.3900 .
C215 C216 1.3900 .
C221 C222 1.3900 .
C221 C226 1.3900 .
C222 C223 1.3900 .
C223 C224 1.3900 .
C224 C225 1.3900 .
C225 C226 1.3900 .
C231 C232 1.3900 .
C231 C236 1.3900 .
C232 C233 1.3900 .
C233 C234 1.3900 .
C234 C235 1.3900 .
C235 C236 1.3900 .
C311 C312 1.3900 .
C311 C316 1.3900 .
C312 C313 1.3900 .
C313 C314 1.3900 .
C314 C315 1.3900 .
C315 C316 1.3900 .
C321 C322 1.3900 .
C321 C326 1.3900 .
C322 C323 1.3900 .
C323 C324 1.3900 .
C324 C325 1.3900 .
C325 C326 1.3900 .
C331 C332 1.3900 .
C331 C336 1.3900 .
C332 C333 1.3900 .
C333 C335 1.3900 .
C335 C334 1.3900 .
C334 C336 1.3900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.135 0.303 0.500 1400 271 ' '
