#------------------------------------------------------------------------------
#$Date: 2022-05-05 04:12:11 +0300 (Thu, 05 May 2022) $
#$Revision: 274906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/48/7244889.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_7244889
loop_
_publ_author_name
'Zhou, Pengxin'
'Deng, Lanlan'
'Han, Zengtao'
'Zhao, Xiaolong'
'Zhang, Zhe'
'Huo, Shuhui'
_publ_section_title
;
 Benzo[de]isoquinoline-1,3-dione condensed asymmetric azaacenes as strong
 acceptors
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              13480
_journal_page_last               13486
_journal_paper_doi               10.1039/D2RA01074G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C62 H67 N5 O2 Si2'
_chemical_formula_weight         970.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-07 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                112.588(6)
_cell_angle_beta                 92.604(4)
_cell_angle_gamma                102.434(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5903(3)
_cell_length_b                   17.6173(12)
_cell_length_c                   19.5808(11)
_cell_measurement_temperature    150(2)
_cell_volume                     2644.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.902
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29712
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.847
_diffrn_reflns_theta_min         2.469
_exptl_absorpt_coefficient_mu    0.985
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1036
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1597P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5919
_reflns_number_total             10176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra01074g2.cif
_cod_data_source_block           fc6_auto
_cod_database_code               7244889
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.99521(11) 0.77971(7) 0.08104(5) 0.0459(3) Uani 1 1 d . . . . .
Si2 Si 0.85956(13) 0.73314(7) 0.65966(6) 0.0521(3) Uani 1 1 d . . . . .
O1 O -0.1906(3) 0.4716(2) 0.07144(17) 0.0634(8) Uani 1 1 d . . . . .
O2 O -0.2873(3) 0.52208(19) 0.31020(17) 0.0619(8) Uani 1 1 d . . . . .
N1 N 0.6586(3) 0.6868(2) 0.25324(17) 0.0465(7) Uani 1 1 d . . . . .
N2 N -0.2357(3) 0.4941(2) 0.19103(19) 0.0517(8) Uani 1 1 d . . . . .
N3 N 0.6072(3) 0.69898(19) 0.40209(17) 0.0453(7) Uani 1 1 d . . . . .
N4 N 1.1698(3) 0.8251(2) 0.48507(17) 0.0449(7) Uani 1 1 d . . . . .
N5 N 1.2163(3) 0.81905(19) 0.34149(17) 0.0449(7) Uani 1 1 d . . . . .
C1 C 0.5194(4) 0.6590(2) 0.2706(2) 0.0444(8) Uani 1 1 d . . . . .
C2 C 0.3630(4) 0.6175(2) 0.2208(2) 0.0455(8) Uani 1 1 d . . . . .
C3 C 0.3123(4) 0.5908(2) 0.1461(2) 0.0482(9) Uani 1 1 d . . . . .
H3 H 0.386883 0.597602 0.113222 0.058 Uiso 1 1 calc R U . . .
C4 C 0.1472(4) 0.5529(3) 0.1189(2) 0.0502(9) Uani 1 1 d . . . . .
H4 H 0.111221 0.534139 0.067086 0.060 Uiso 1 1 calc R U . . .
C5 C 0.0368(4) 0.5424(2) 0.1656(2) 0.0482(9) Uani 1 1 d . . . . .
C6 C -0.1369(4) 0.5002(2) 0.1373(2) 0.0498(9) Uani 1 1 d . . . . .
C7 C -0.1882(4) 0.5266(2) 0.2687(2) 0.0509(9) Uani 1 1 d . . . . .
C8 C -0.0146(4) 0.5635(2) 0.2951(2) 0.0467(8) Uani 1 1 d . . . . .
C9 C 0.0875(4) 0.5702(2) 0.2423(2) 0.0461(8) Uani 1 1 d . . . . .
C10 C 0.2512(4) 0.6061(2) 0.2683(2) 0.0433(8) Uani 1 1 d . . . . .
C11 C 0.3180(4) 0.6340(2) 0.3435(2) 0.0451(8) Uani 1 1 d . . . . .
C12 C 0.2175(4) 0.6267(2) 0.3945(2) 0.0480(9) Uani 1 1 d . . . . .
H12 H 0.259429 0.644666 0.445519 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0499(4) 0.5918(2) 0.3697(2) 0.0501(9) Uani 1 1 d . . . . .
H13 H -0.020234 0.587618 0.404921 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4922(4) 0.6675(2) 0.3455(2) 0.0451(8) Uani 1 1 d . . . . .
C15 C 0.7572(4) 0.7275(2) 0.3853(2) 0.0439(8) Uani 1 1 d . . . . .
C16 C 0.8895(4) 0.7595(2) 0.44298(19) 0.0445(8) Uani 1 1 d . . . . .
C17 C 1.0446(4) 0.7929(2) 0.4285(2) 0.0444(8) Uani 1 1 d . . . . .
C18 C 1.0681(4) 0.7906(2) 0.3569(2) 0.0442(8) Uani 1 1 d . . . . .
C19 C 0.9354(4) 0.7573(2) 0.2985(2) 0.0446(8) Uani 1 1 d . . . . .
C20 C 0.7830(4) 0.7237(2) 0.3128(2) 0.0435(8) Uani 1 1 d . . . . .
C21 C 1.3382(4) 0.8489(2) 0.3967(2) 0.0442(8) Uani 1 1 d . . . . .
C22 C 1.5006(4) 0.8784(2) 0.3813(2) 0.0471(9) Uani 1 1 d . . . . .
C23 C 1.5254(4) 0.8714(3) 0.3093(2) 0.0513(9) Uani 1 1 d . . . . .
H23 H 1.436826 0.846178 0.270220 0.062 Uiso 1 1 calc R U . . .
C24 C 1.6765(4) 0.9005(3) 0.2942(2) 0.0551(10) Uani 1 1 d . . . . .
H24 H 1.692433 0.895709 0.245123 0.066 Uiso 1 1 calc R U . . .
C25 C 1.8052(4) 0.9369(3) 0.3518(2) 0.0554(10) Uani 1 1 d . . . . .
H25 H 1.909910 0.957224 0.342017 0.066 Uiso 1 1 calc R U . . .
C26 C 1.7823(4) 0.9439(3) 0.4224(2) 0.0533(10) Uani 1 1 d . . . . .
H26 H 1.872035 0.969358 0.460959 0.064 Uiso 1 1 calc R U . . .
C27 C 1.6305(4) 0.9145(2) 0.4397(2) 0.0477(9) Uani 1 1 d . . . . .
C28 C 1.6051(4) 0.9208(2) 0.5147(2) 0.0477(9) Uani 1 1 d . . . . .
C29 C 1.7317(4) 0.9578(3) 0.5753(2) 0.0558(10) Uani 1 1 d . . . . .
H29 H 1.837721 0.978064 0.566863 0.067 Uiso 1 1 calc R U . . .
C30 C 1.7054(4) 0.9653(3) 0.6452(2) 0.0573(10) Uani 1 1 d . . . . .
H30 H 1.792374 0.992337 0.685069 0.069 Uiso 1 1 calc R U . . .
C31 C 1.5525(5) 0.9338(3) 0.6593(2) 0.0592(11) Uani 1 1 d . . . . .
H31 H 1.535576 0.937375 0.707951 0.071 Uiso 1 1 calc R U . . .
C32 C 1.4262(4) 0.8973(3) 0.6013(2) 0.0528(9) Uani 1 1 d . . . . .
H32 H 1.321205 0.876567 0.610524 0.063 Uiso 1 1 calc R U . . .
C33 C 1.4503(4) 0.8904(2) 0.5302(2) 0.0458(8) Uani 1 1 d . . . . .
C34 C 1.3142(4) 0.8535(2) 0.4693(2) 0.0444(8) Uani 1 1 d . . . . .
C35 C 0.9550(4) 0.7612(2) 0.2280(2) 0.0456(8) Uani 1 1 d . . . . .
C36 C 0.9695(4) 0.7677(2) 0.1695(2) 0.0466(8) Uani 1 1 d . . . . .
C37 C 0.9087(4) 0.8706(3) 0.0837(2) 0.0526(9) Uani 1 1 d . . . . .
H37 H 0.954662 0.918202 0.133364 0.063 Uiso 1 1 calc R U . . .
C38 C 0.9591(6) 0.9055(3) 0.0251(3) 0.0688(12) Uani 1 1 d . . . . .
H38A H 1.076858 0.920809 0.029321 0.103 Uiso 1 1 calc R U . . .
H38B H 0.918949 0.955896 0.033524 0.103 Uiso 1 1 calc R U . . .
H38C H 0.913747 0.861935 -0.024974 0.103 Uiso 1 1 calc R U . . .
C39 C 0.7263(5) 0.8518(3) 0.0818(3) 0.0651(11) Uani 1 1 d . . . . .
H39A H 0.673905 0.813337 0.031047 0.098 Uiso 1 1 calc R U . . .
H39B H 0.692626 0.904988 0.096725 0.098 Uiso 1 1 calc R U . . .
H39C H 0.695180 0.825071 0.116419 0.098 Uiso 1 1 calc R U . . .
C40 C 0.8952(4) 0.6732(3) 0.0043(2) 0.0522(9) Uani 1 1 d . . . . .
H40 H 0.962232 0.633791 0.005729 0.063 Uiso 1 1 calc R U . . .
C41 C 0.8965(6) 0.6754(3) -0.0731(2) 0.0679(12) Uani 1 1 d . . . . .
H41A H 0.828092 0.711390 -0.078163 0.102 Uiso 1 1 calc R U . . .
H41B H 0.855425 0.617659 -0.111675 0.102 Uiso 1 1 calc R U . . .
H41C H 1.006972 0.698589 -0.079123 0.102 Uiso 1 1 calc R U . . .
C42 C 0.7259(5) 0.6345(3) 0.0153(3) 0.0658(12) Uani 1 1 d . . . . .
H42A H 0.728707 0.634793 0.065435 0.099 Uiso 1 1 calc R U . . .
H42B H 0.687794 0.575949 -0.022132 0.099 Uiso 1 1 calc R U . . .
H42C H 0.652843 0.668048 0.009480 0.099 Uiso 1 1 calc R U . . .
C43 C 1.2195(4) 0.8094(3) 0.0805(2) 0.0544(10) Uani 1 1 d . . . . .
H43 H 1.238546 0.813968 0.032066 0.065 Uiso 1 1 calc R U . . .
C44 C 1.2961(5) 0.7418(3) 0.0862(3) 0.0629(11) Uani 1 1 d . . . . .
H44A H 1.275025 0.734772 0.132501 0.094 Uiso 1 1 calc R U . . .
H44B H 1.412620 0.759147 0.086660 0.094 Uiso 1 1 calc R U . . .
H44C H 1.250297 0.687892 0.043290 0.094 Uiso 1 1 calc R U . . .
C45 C 1.2970(5) 0.8963(3) 0.1443(3) 0.0641(12) Uani 1 1 d . . . . .
H45A H 1.251103 0.939758 0.137712 0.096 Uiso 1 1 calc R U . . .
H45B H 1.413532 0.910717 0.143701 0.096 Uiso 1 1 calc R U . . .
H45C H 1.275861 0.893806 0.192295 0.096 Uiso 1 1 calc R U . . .
C46 C 0.8703(4) 0.7545(2) 0.5134(2) 0.0478(9) Uani 1 1 d . . . . .
C47 C 0.8614(4) 0.7463(3) 0.5707(2) 0.0491(9) Uani 1 1 d . . . . .
C48 C 0.6553(6) 0.6700(3) 0.6601(3) 0.0746(14) Uani 1 1 d . . . . .
H48 H 0.655581 0.665271 0.709345 0.089 Uiso 1 1 calc R U . . .
C49 C 0.6098(7) 0.5799(4) 0.5994(4) 0.104(2) Uani 1 1 d . . . . .
H49A H 0.604886 0.582126 0.550129 0.156 Uiso 1 1 calc R U . . .
H49B H 0.504326 0.549477 0.604703 0.156 Uiso 1 1 calc R U . . .
H49C H 0.690839 0.550066 0.604363 0.156 Uiso 1 1 calc R U . . .
C50 C 0.5257(6) 0.7167(4) 0.6543(4) 0.0930(18) Uani 1 1 d . . . . .
H50A H 0.554785 0.774123 0.694052 0.139 Uiso 1 1 calc R U . . .
H50B H 0.421285 0.685400 0.659714 0.139 Uiso 1 1 calc R U . . .
H50C H 0.518879 0.720168 0.605559 0.139 Uiso 1 1 calc R U . . .
C51 C 0.9046(5) 0.8452(3) 0.7356(2) 0.0613(11) Uani 1 1 d . . . . .
H51 H 0.817264 0.870764 0.726013 0.074 Uiso 1 1 calc R U . . .
C52 C 1.0619(6) 0.8999(3) 0.7291(3) 0.0786(14) Uani 1 1 d . . . . .
H52A H 1.152018 0.878587 0.740249 0.118 Uiso 1 1 calc R U . . .
H52B H 1.075824 0.958790 0.764760 0.118 Uiso 1 1 calc R U . . .
H52C H 1.058967 0.897513 0.678257 0.118 Uiso 1 1 calc R U . . .
C53 C 0.9009(7) 0.8490(4) 0.8138(3) 0.0814(15) Uani 1 1 d . . . . .
H53A H 0.800332 0.811365 0.815569 0.122 Uiso 1 1 calc R U . . .
H53B H 0.907435 0.907376 0.848676 0.122 Uiso 1 1 calc R U . . .
H53C H 0.992601 0.830596 0.827962 0.122 Uiso 1 1 calc R U . . .
C54 C 1.0239(6) 0.6801(3) 0.6672(3) 0.0672(12) Uani 1 1 d . . . . .
H54 H 1.126820 0.725704 0.684366 0.081 Uiso 1 1 calc R U . . .
C55 C 1.0454(6) 0.6128(3) 0.5936(3) 0.0770(14) Uani 1 1 d . . . . .
H55A H 1.135902 0.590191 0.601897 0.116 Uiso 1 1 calc R U . . .
H55B H 1.067322 0.638328 0.557410 0.116 Uiso 1 1 calc R U . . .
H55C H 0.946860 0.566570 0.574115 0.116 Uiso 1 1 calc R U . . .
C56 C 1.0071(9) 0.6432(4) 0.7271(3) 0.103(2) Uani 1 1 d . . . . .
H56A H 0.999291 0.687727 0.774938 0.154 Uiso 1 1 calc R U . . .
H56B H 1.101606 0.622166 0.732629 0.154 Uiso 1 1 calc R U . . .
H56C H 0.909813 0.596358 0.711857 0.154 Uiso 1 1 calc R U . . .
C57 C -0.4091(4) 0.4518(3) 0.1644(3) 0.0607(11) Uani 1 1 d . . . . .
H57A H -0.433892 0.444029 0.111925 0.073 Uiso 1 1 calc R U . . .
H57B H -0.473963 0.488825 0.194849 0.073 Uiso 1 1 calc R U . . .
C58 C -0.4566(5) 0.3659(3) 0.1691(3) 0.0693(13) Uani 1 1 d . . . . .
H58A H -0.424320 0.373969 0.221106 0.083 Uiso 1 1 calc R U . . .
H58B H -0.575457 0.345342 0.158379 0.083 Uiso 1 1 calc R U . . .
C59 C -0.3879(5) 0.2993(3) 0.1189(3) 0.0718(13) Uani 1 1 d . . . . .
H59A H -0.268905 0.318926 0.128687 0.086 Uiso 1 1 calc R U . . .
H59B H -0.422580 0.288788 0.066434 0.086 Uiso 1 1 calc R U . . .
C60 C -0.4413(7) 0.2162(4) 0.1298(4) 0.0880(17) Uani 1 1 d . . . . .
H60A H -0.409989 0.229008 0.183065 0.106 Uiso 1 1 calc R U . . .
H60B H -0.560379 0.198027 0.119711 0.106 Uiso 1 1 calc R U . . .
C61 C -0.3806(8) 0.1440(4) 0.0852(5) 0.107(2) Uani 1 1 d . . . . .
H61A H -0.261415 0.161307 0.093465 0.128 Uiso 1 1 calc R U . . .
H61B H -0.416691 0.127776 0.031620 0.128 Uiso 1 1 calc R U . . .
C62 C -0.4361(10) 0.0685(4) 0.1036(5) 0.117(2) Uani 1 1 d . . . . .
H62A H -0.384601 0.023826 0.075287 0.175 Uiso 1 1 calc R U . . .
H62B H -0.553266 0.047284 0.090471 0.175 Uiso 1 1 calc R U . . .
H62C H -0.406616 0.085047 0.157264 0.175 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
_geom_angle_publ_flag
C36 Si1 C40 106.21(18) . . ?
C36 Si1 C43 105.74(17) . . ?
C40 Si1 C43 111.85(19) . . ?
C36 Si1 C37 107.44(18) . . ?
C40 Si1 C37 115.60(18) . . ?
C43 Si1 C37 109.40(18) . . ?
C47 Si2 C48 108.5(2) . . ?
C47 Si2 C54 107.6(2) . . ?
C48 Si2 C54 113.0(3) . . ?
C47 Si2 C51 105.5(2) . . ?
C48 Si2 C51 111.1(2) . . ?
C54 Si2 C51 110.9(2) . . ?
C1 N1 C20 114.0(3) . . ?
C6 N2 C7 126.6(3) . . ?
C6 N2 C57 117.4(3) . . ?
C7 N2 C57 116.0(3) . . ?
C14 N3 C15 114.0(3) . . ?
C34 N4 C17 116.8(3) . . ?
C21 N5 C18 117.1(3) . . ?
N1 C1 C14 124.1(3) . . ?
N1 C1 C2 127.7(3) . . ?
C14 C1 C2 108.2(3) . . ?
C3 C2 C10 119.8(3) . . ?
C3 C2 C1 135.8(3) . . ?
C10 C2 C1 104.5(3) . . ?
C2 C3 C4 118.7(4) . . ?
C5 C4 C3 121.6(4) . . ?
C4 C5 C9 120.0(3) . . ?
C4 C5 C6 122.2(4) . . ?
C9 C5 C6 117.8(3) . . ?
O1 C6 N2 121.5(3) . . ?
O1 C6 C5 122.3(4) . . ?
N2 C6 C5 116.1(3) . . ?
O2 C7 N2 120.4(3) . . ?
O2 C7 C8 123.2(4) . . ?
N2 C7 C8 116.3(3) . . ?
C13 C8 C9 119.8(3) . . ?
C13 C8 C7 122.2(4) . . ?
C9 C8 C7 118.0(3) . . ?
C10 C9 C5 117.8(3) . . ?
C10 C9 C8 117.3(3) . . ?
C5 C9 C8 124.8(3) . . ?
C9 C10 C2 122.0(3) . . ?
C9 C10 C11 123.3(3) . . ?
C2 C10 C11 114.7(3) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 C14 136.3(3) . . ?
C10 C11 C14 104.8(3) . . ?
C11 C12 C13 118.8(3) . . ?
C8 C13 C12 121.8(4) . . ?
N3 C14 C1 123.4(3) . . ?
N3 C14 C11 128.7(3) . . ?
C1 C14 C11 107.9(3) . . ?
N3 C15 C16 117.5(3) . . ?
N3 C15 C20 122.7(3) . . ?
C16 C15 C20 119.7(3) . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 C46 120.8(3) . . ?
C17 C16 C46 120.2(3) . . ?
N4 C17 C18 121.1(3) . . ?
N4 C17 C16 118.1(3) . . ?
C18 C17 C16 120.8(3) . . ?
N5 C18 C17 121.4(3) . . ?
N5 C18 C19 118.3(3) . . ?
C17 C18 C19 120.3(3) . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 C35 120.5(3) . . ?
C18 C19 C35 120.8(3) . . ?
N1 C20 C19 117.0(3) . . ?
N1 C20 C15 121.6(3) . . ?
C19 C20 C15 121.4(3) . . ?
N5 C21 C34 121.7(3) . . ?
N5 C21 C22 118.3(3) . . ?
C34 C21 C22 120.0(3) . . ?
C23 C22 C27 120.4(3) . . ?
C23 C22 C21 120.1(3) . . ?
C27 C22 C21 119.5(3) . . ?
C24 C23 C22 121.0(3) . . ?
C23 C24 C25 119.0(4) . . ?
C26 C25 C24 120.5(3) . . ?
C25 C26 C27 122.0(3) . . ?
C26 C27 C22 117.1(4) . . ?
C26 C27 C28 122.5(3) . . ?
C22 C27 C28 120.4(3) . . ?
C29 C28 C33 116.8(4) . . ?
C29 C28 C27 122.3(3) . . ?
C33 C28 C27 120.9(3) . . ?
C30 C29 C28 121.6(4) . . ?
C29 C30 C31 120.9(3) . . ?
C32 C31 C30 118.8(4) . . ?
C31 C32 C33 121.0(4) . . ?
C32 C33 C28 120.8(3) . . ?
C32 C33 C34 120.5(3) . . ?
C28 C33 C34 118.7(3) . . ?
N4 C34 C21 122.0(3) . . ?
N4 C34 C33 117.6(3) . . ?
C21 C34 C33 120.5(3) . . ?
C36 C35 C19 177.2(4) . . ?
C35 C36 Si1 178.8(3) . . ?
C39 C37 C38 110.5(4) . . ?
C39 C37 Si1 113.5(3) . . ?
C38 C37 Si1 114.5(3) . . ?
C42 C40 C41 111.4(3) . . ?
C42 C40 Si1 113.8(3) . . ?
C41 C40 Si1 112.0(3) . . ?
C44 C43 C45 110.7(3) . . ?
C44 C43 Si1 111.1(3) . . ?
C45 C43 Si1 110.3(3) . . ?
C47 C46 C16 175.1(5) . . ?
C46 C47 Si2 176.8(3) . . ?
C49 C48 C50 110.0(5) . . ?
C49 C48 Si2 113.9(4) . . ?
C50 C48 Si2 110.8(4) . . ?
C53 C51 C52 111.5(4) . . ?
C53 C51 Si2 114.3(4) . . ?
C52 C51 Si2 111.0(3) . . ?
C55 C54 C56 110.0(5) . . ?
C55 C54 Si2 114.6(3) . . ?
C56 C54 Si2 112.9(4) . . ?
N2 C57 C58 112.4(4) . . ?
C59 C58 C57 116.1(4) . . ?
C58 C59 C60 111.4(5) . . ?
C61 C60 C59 118.4(5) . . ?
C60 C61 C62 112.9(7) . . ?
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 C36 1.842(4) . ?
Si1 C40 1.882(4) . ?
Si1 C43 1.886(4) . ?
Si1 C37 1.890(5) . ?
Si2 C47 1.844(4) . ?
Si2 C48 1.866(5) . ?
Si2 C54 1.883(5) . ?
Si2 C51 1.903(5) . ?
O1 C6 1.215(5) . ?
O2 C7 1.214(5) . ?
N1 C1 1.303(4) . ?
N1 C20 1.389(4) . ?
N2 C6 1.402(5) . ?
N2 C7 1.408(5) . ?
N2 C57 1.482(4) . ?
N3 C14 1.305(5) . ?
N3 C15 1.381(4) . ?
N4 C34 1.331(5) . ?
N4 C17 1.360(4) . ?
N5 C21 1.328(5) . ?
N5 C18 1.355(4) . ?
C1 C14 1.451(5) . ?
C1 C2 1.484(5) . ?
C2 C3 1.369(5) . ?
C2 C10 1.403(5) . ?
C3 C4 1.411(5) . ?
C4 C5 1.381(6) . ?
C5 C9 1.402(5) . ?
C5 C6 1.489(5) . ?
C7 C8 1.472(5) . ?
C8 C13 1.391(6) . ?
C8 C9 1.409(5) . ?
C9 C10 1.393(5) . ?
C10 C11 1.410(5) . ?
C11 C12 1.374(5) . ?
C11 C14 1.479(5) . ?
C12 C13 1.418(5) . ?
C15 C16 1.415(5) . ?
C15 C20 1.425(5) . ?
C16 C17 1.423(5) . ?
C16 C46 1.430(5) . ?
C17 C18 1.413(5) . ?
C18 C19 1.425(5) . ?
C19 C20 1.404(5) . ?
C19 C35 1.424(5) . ?
C21 C34 1.420(5) . ?
C21 C22 1.467(5) . ?
C22 C23 1.397(6) . ?
C22 C27 1.407(5) . ?
C23 C24 1.379(5) . ?
C24 C25 1.390(6) . ?
C25 C26 1.369(6) . ?
C26 C27 1.403(5) . ?
C27 C28 1.460(6) . ?
C28 C29 1.412(5) . ?
C28 C33 1.414(5) . ?
C29 C30 1.359(6) . ?
C30 C31 1.395(6) . ?
C31 C32 1.381(5) . ?
C32 C33 1.381(6) . ?
C33 C34 1.470(5) . ?
C35 C36 1.203(5) . ?
C37 C39 1.526(6) . ?
C37 C38 1.534(6) . ?
C40 C42 1.529(6) . ?
C40 C41 1.532(6) . ?
C43 C44 1.515(7) . ?
C43 C45 1.538(6) . ?
C46 C47 1.188(5) . ?
C48 C49 1.525(8) . ?
C48 C50 1.544(8) . ?
C51 C53 1.509(7) . ?
C51 C52 1.522(7) . ?
C54 C55 1.525(7) . ?
C54 C56 1.542(8) . ?
C57 C58 1.520(7) . ?
C58 C59 1.468(7) . ?
C59 C60 1.536(8) . ?
C60 C61 1.457(9) . ?
C61 C62 1.496(9) . ?
