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#$Date: 2022-03-05 00:12:54 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709437.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_7709437
loop_
_publ_author_name
'Helmer, Joschua'
'Hepp, Alexander'
'Lips, Felicitas'
_publ_section_title
;
 A strongly twisted SiSi bond with resemblance to a buckled dimer
 in an unexpected isomer of hexasilabenzene.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3254
_journal_page_last               3262
_journal_paper_doi               10.1039/d2dt00259k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C69 H103 I N6 Si12'
_chemical_formula_weight         1480.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-11-19 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.567(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5605(4)
_cell_length_b                   24.9675(9)
_cell_length_c                   25.2389(9)
_cell_measurement_reflns_used    9643
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.17
_cell_volume                     7725.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            86272
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.288
_diffrn_reflns_theta_min         1.631
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       cube
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.537
_exptl_crystal_size_mid          0.399
_exptl_crystal_size_min          0.354
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         17205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0429
_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)+(0.0590P)²+13.1231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15014
_reflns_number_total             17205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00259k2.cif
_cod_data_source_block           jh210616m1_a
_cod_depositor_comments
'Adding full bibliography for 7709435--7709439.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709437
_shelx_shelxl_version_number     2016/6
_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+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_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
I1 I 0.64308(2) 0.40850(2) 0.58912(2) 0.01748(6) Uani 1 1 d . . . . .
Si1 Si 0.55026(5) 0.37772(3) 0.72502(3) 0.01421(14) Uani 1 1 d . . . . .
Si2 Si 0.50468(5) 0.36061(3) 0.63231(3) 0.01433(14) Uani 1 1 d . . . . .
Si3 Si 0.36186(5) 0.41608(3) 0.64437(3) 0.01359(14) Uani 1 1 d . . . . .
Si4 Si 0.36624(5) 0.37897(3) 0.73266(3) 0.01383(14) Uani 1 1 d . . . . .
Si5 Si 0.39779(5) 0.46224(3) 0.77907(3) 0.01396(14) Uani 1 1 d . . . . .
Si6 Si 0.49706(5) 0.46816(3) 0.70846(3) 0.01363(14) Uani 1 1 d . . . . .
Si7 Si 0.60129(6) 0.25364(3) 0.60220(3) 0.01819(15) Uani 1 1 d . . . . .
Si8 Si 0.23420(6) 0.46682(3) 0.53365(3) 0.01648(14) Uani 1 1 d . . . . .
Si9 Si 0.31047(6) 0.25649(3) 0.74528(3) 0.01706(14) Uani 1 1 d . . . . .
Si10 Si 0.58209(6) 0.49508(3) 0.87682(3) 0.01796(15) Uani 1 1 d . . . . .
Si11 Si 0.22856(6) 0.55838(3) 0.73958(3) 0.01685(14) Uani 1 1 d . . . . .
Si12 Si 0.72531(6) 0.52571(3) 0.70854(3) 0.01646(14) Uani 1 1 d . . . . .
N1 N 0.49206(17) 0.29764(9) 0.60248(9) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.24520(16) 0.43311(9) 0.59607(9) 0.0153(4) Uani 1 1 d . . . . .
N3 N 0.29522(17) 0.32571(9) 0.75219(9) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.47610(18) 0.45303(9) 0.84486(9) 0.0166(4) Uani 1 1 d . . . . .
N5 N 0.29625(17) 0.50871(9) 0.78361(9) 0.0164(4) Uani 1 1 d . . . . .
N6 N 0.58271(17) 0.51875(9) 0.69448(9) 0.0159(4) Uani 1 1 d . . . . .
C1 C 0.6728(2) 0.35005(11) 0.77402(11) 0.0192(5) Uani 1 1 d . . . . .
H1A H 0.658581 0.312870 0.782828 0.029 Uiso 1 1 calc R U . . .
H1B H 0.687113 0.371565 0.807296 0.029 Uiso 1 1 calc R U . . .
H1C H 0.736404 0.351334 0.757437 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3963(2) 0.28691(11) 0.56069(11) 0.0187(5) Uani 1 1 d . . . . .
C3 C 0.3769(2) 0.31405(12) 0.51153(12) 0.0246(6) Uani 1 1 d . . . . .
H3 H 0.426878 0.340583 0.505220 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2847(3) 0.30269(13) 0.47145(13) 0.0334(7) Uani 1 1 d . . . . .
H4 H 0.271320 0.321979 0.438211 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2126(3) 0.26334(14) 0.47987(14) 0.0359(8) Uani 1 1 d . . . . .
H5 H 0.150004 0.255335 0.452333 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2317(2) 0.23588(13) 0.52824(14) 0.0315(7) Uani 1 1 d . . . . .
H6 H 0.182282 0.208884 0.534133 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3234(2) 0.24750(11) 0.56862(12) 0.0234(6) Uani 1 1 d . . . . .
H7 H 0.336230 0.228286 0.601892 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6549(2) 0.26265(12) 0.53939(12) 0.0255(6) Uani 1 1 d . . . . .
H8A H 0.594521 0.260480 0.507500 0.038 Uiso 1 1 calc R U . . .
H8B H 0.708168 0.234450 0.537414 0.038 Uiso 1 1 calc R U . . .
H8C H 0.690171 0.297748 0.540279 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5548(2) 0.18306(11) 0.60310(12) 0.0251(6) Uani 1 1 d . . . . .
H9A H 0.520104 0.177744 0.633928 0.038 Uiso 1 1 calc R U . . .
H9B H 0.617618 0.159006 0.606628 0.038 Uiso 1 1 calc R U . . .
H9C H 0.502180 0.175195 0.569231 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7093(2) 0.26673(12) 0.66387(11) 0.0236(6) Uani 1 1 d . . . . .
H10A H 0.733718 0.303979 0.663566 0.035 Uiso 1 1 calc R U . . .
H10B H 0.771070 0.242655 0.664283 0.035 Uiso 1 1 calc R U . . .
H10C H 0.679988 0.260455 0.696290 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1453(2) 0.40672(10) 0.60044(10) 0.0161(5) Uani 1 1 d . . . . .
C12 C 0.1313(2) 0.35249(12) 0.58899(11) 0.0211(5) Uani 1 1 d . . . . .
H12 H 0.190453 0.332101 0.581797 0.025 Uiso 1 1 calc R U . . .
C13 C 0.0320(2) 0.32767(12) 0.58791(12) 0.0252(6) Uani 1 1 d . . . . .
H13 H 0.023333 0.290534 0.579943 0.030 Uiso 1 1 calc R U . . .
C14 C -0.0546(2) 0.35725(13) 0.59850(12) 0.0266(6) Uani 1 1 d . . . . .
H14 H -0.122968 0.340518 0.597450 0.032 Uiso 1 1 calc R U . . .
C15 C -0.0410(2) 0.41095(12) 0.61054(12) 0.0237(6) Uani 1 1 d . . . . .
H15 H -0.100087 0.431046 0.618215 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0581(2) 0.43605(12) 0.61158(11) 0.0206(5) Uani 1 1 d . . . . .
H16 H 0.066585 0.473133 0.619869 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3672(2) 0.46385(11) 0.51325(11) 0.0212(5) Uani 1 1 d . . . . .
H17A H 0.426471 0.466818 0.545552 0.032 Uiso 1 1 calc R U . . .
H17B H 0.372083 0.493453 0.488396 0.032 Uiso 1 1 calc R U . . .
H17C H 0.373350 0.429695 0.495011 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1290(2) 0.43186(13) 0.48189(11) 0.0248(6) Uani 1 1 d . . . . .
H18A H 0.151836 0.394788 0.478084 0.037 Uiso 1 1 calc R U . . .
H18B H 0.120377 0.450324 0.446952 0.037 Uiso 1 1 calc R U . . .
H18C H 0.059308 0.432058 0.493386 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1910(2) 0.53755(12) 0.53526(11) 0.0224(6) Uani 1 1 d . . . . .
H19A H 0.123016 0.539401 0.548217 0.034 Uiso 1 1 calc R U . . .
H19B H 0.179290 0.552738 0.498640 0.034 Uiso 1 1 calc R U . . .
H19C H 0.247894 0.557963 0.559765 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1980(2) 0.33890(10) 0.77135(11) 0.0171(5) Uani 1 1 d . . . . .
C21 C 0.1023(2) 0.35289(11) 0.73520(12) 0.0213(5) Uani 1 1 d . . . . .
H21 H 0.101549 0.356324 0.697640 0.026 Uiso 1 1 calc R U . . .
C22 C 0.0078(2) 0.36188(13) 0.75365(13) 0.0270(6) Uani 1 1 d . . . . .
H22 H -0.057273 0.371656 0.728621 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0072(2) 0.35680(12) 0.80803(13) 0.0267(6) Uani 1 1 d . . . . .
H23 H -0.058022 0.362609 0.820425 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1027(2) 0.34313(12) 0.84434(12) 0.0242(6) Uani 1 1 d . . . . .
H24 H 0.102937 0.339432 0.881828 0.029 Uiso 1 1 calc R U . . .
C25 C 0.1981(2) 0.33483(11) 0.82628(11) 0.0206(5) Uani 1 1 d . . . . .
H25 H 0.263683 0.326331 0.851549 0.025 Uiso 1 1 calc R U . . .
C26 C 0.1979(2) 0.23090(12) 0.69052(12) 0.0239(6) Uani 1 1 d . . . . .
H26A H 0.128127 0.235450 0.701394 0.036 Uiso 1 1 calc R U . . .
H26B H 0.209773 0.192831 0.684348 0.036 Uiso 1 1 calc R U . . .
H26C H 0.196485 0.250970 0.657006 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3042(2) 0.22144(11) 0.80972(11) 0.0211(5) Uani 1 1 d . . . . .
H27A H 0.362459 0.234828 0.839082 0.032 Uiso 1 1 calc R U . . .
H27B H 0.313553 0.182845 0.805296 0.032 Uiso 1 1 calc R U . . .
H27C H 0.233295 0.228206 0.818675 0.032 Uiso 1 1 calc R U . . .
C28 C 0.4444(2) 0.24250(11) 0.72837(12) 0.0221(6) Uani 1 1 d . . . . .
H28A H 0.449708 0.262138 0.695428 0.033 Uiso 1 1 calc R U . . .
H28B H 0.451041 0.203997 0.722257 0.033 Uiso 1 1 calc R U . . .
H28C H 0.503116 0.253971 0.758502 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4572(2) 0.40804(11) 0.87749(10) 0.0174(5) Uani 1 1 d . . . . .
C30 C 0.5047(2) 0.35849(12) 0.87273(11) 0.0210(5) Uani 1 1 d . . . . .
H30 H 0.546944 0.353644 0.846128 0.025 Uiso 1 1 calc R U . . .
C31 C 0.4914(2) 0.31585(12) 0.90620(12) 0.0241(6) Uani 1 1 d . . . . .
H31 H 0.524560 0.282300 0.902314 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4303(2) 0.32219(12) 0.94499(11) 0.0238(6) Uani 1 1 d . . . . .
H32 H 0.421426 0.293188 0.968015 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3819(2) 0.37113(12) 0.95011(11) 0.0232(6) Uani 1 1 d . . . . .
H33 H 0.339106 0.375576 0.976557 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3954(2) 0.41386(11) 0.91686(11) 0.0202(5) Uani 1 1 d . . . . .
H34 H 0.362165 0.447345 0.920980 0.024 Uiso 1 1 calc R U . . .
C35 C 0.7172(2) 0.46206(13) 0.88093(13) 0.0280(6) Uani 1 1 d . . . . .
H35A H 0.717267 0.426868 0.898137 0.042 Uiso 1 1 calc R U . . .
H35B H 0.774924 0.484342 0.902515 0.042 Uiso 1 1 calc R U . . .
H35C H 0.730220 0.457643 0.844276 0.042 Uiso 1 1 calc R U . . .
C36 C 0.5743(2) 0.51148(13) 0.94774(11) 0.0258(6) Uani 1 1 d . . . . .
H36A H 0.505221 0.529720 0.947696 0.039 Uiso 1 1 calc R U . . .
H36B H 0.635246 0.534962 0.963926 0.039 Uiso 1 1 calc R U . . .
H36C H 0.578396 0.478384 0.968966 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5736(2) 0.55817(12) 0.83698(12) 0.0236(6) Uani 1 1 d . . . . .
H37A H 0.580918 0.550006 0.799951 0.035 Uiso 1 1 calc R U . . .
H37B H 0.632506 0.582357 0.854203 0.035 Uiso 1 1 calc R U . . .
H37C H 0.503057 0.575400 0.835781 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2539(2) 0.50883(11) 0.83242(11) 0.0184(5) Uani 1 1 d . . . . .
C39 C 0.1676(2) 0.47542(12) 0.83644(12) 0.0228(6) Uani 1 1 d . . . . .
H39 H 0.141372 0.449929 0.808729 0.027 Uiso 1 1 calc R U . . .
C40 C 0.1197(3) 0.47928(13) 0.88106(13) 0.0295(7) Uani 1 1 d . . . . .
H40 H 0.059545 0.456958 0.883174 0.035 Uiso 1 1 calc R U . . .
C41 C 0.1588(3) 0.51528(13) 0.92238(13) 0.0312(7) Uani 1 1 d . . . . .
H41 H 0.126126 0.517459 0.952913 0.037 Uiso 1 1 calc R U . . .
C42 C 0.2458(3) 0.54809(12) 0.91888(12) 0.0279(6) Uani 1 1 d . . . . .
H42 H 0.273107 0.572870 0.947126 0.033 Uiso 1 1 calc R U . . .
C43 C 0.2931(2) 0.54483(11) 0.87420(11) 0.0221(5) Uani 1 1 d . . . . .
H43 H 0.352877 0.567420 0.872087 0.027 Uiso 1 1 calc R U . . .
C44 C 0.2747(2) 0.62643(11) 0.76491(11) 0.0228(6) Uani 1 1 d . . . . .
H44A H 0.251321 0.633478 0.798842 0.034 Uiso 1 1 calc R U . . .
H44B H 0.242706 0.653252 0.737740 0.034 Uiso 1 1 calc R U . . .
H44C H 0.354458 0.628369 0.771473 0.034 Uiso 1 1 calc R U . . .
C45 C 0.2475(2) 0.55040(11) 0.67006(11) 0.0208(5) Uani 1 1 d . . . . .
H45A H 0.324363 0.556348 0.669413 0.031 Uiso 1 1 calc R U . . .
H45B H 0.202115 0.576500 0.646328 0.031 Uiso 1 1 calc R U . . .
H45C H 0.226288 0.514076 0.657269 0.031 Uiso 1 1 calc R U . . .
C46 C 0.0791(2) 0.55397(13) 0.73622(13) 0.0270(6) Uani 1 1 d . . . . .
H46A H 0.053276 0.517834 0.724883 0.040 Uiso 1 1 calc R U . . .
H46B H 0.040709 0.580136 0.709928 0.040 Uiso 1 1 calc R U . . .
H46C H 0.064644 0.561611 0.772098 0.040 Uiso 1 1 calc R U . . .
C47 C 0.5288(2) 0.56387(11) 0.66378(11) 0.0170(5) Uani 1 1 d . . . . .
C48 C 0.4997(2) 0.60896(11) 0.68947(11) 0.0200(5) Uani 1 1 d . . . . .
H48 H 0.516327 0.610959 0.727980 0.024 Uiso 1 1 calc R U . . .
C49 C 0.4463(2) 0.65125(12) 0.65894(13) 0.0254(6) Uani 1 1 d . . . . .
H49 H 0.424681 0.681586 0.676720 0.030 Uiso 1 1 calc R U . . .
C50 C 0.4247(2) 0.64944(12) 0.60307(12) 0.0257(6) Uani 1 1 d . . . . .
H50 H 0.388901 0.678605 0.582395 0.031 Uiso 1 1 calc R U . . .
C51 C 0.4550(2) 0.60521(13) 0.57729(12) 0.0247(6) Uani 1 1 d . . . . .
H51 H 0.440461 0.603951 0.538770 0.030 Uiso 1 1 calc R U . . .
C52 C 0.5067(2) 0.56248(11) 0.60745(11) 0.0200(5) Uani 1 1 d . . . . .
H52 H 0.527249 0.532027 0.589417 0.024 Uiso 1 1 calc R U . . .
C53 C 0.7950(2) 0.46181(11) 0.73145(12) 0.0223(6) Uani 1 1 d . . . . .
H53A H 0.773902 0.449826 0.764698 0.033 Uiso 1 1 calc R U . . .
H53B H 0.874119 0.467108 0.738692 0.033 Uiso 1 1 calc R U . . .
H53C H 0.773746 0.434649 0.703077 0.033 Uiso 1 1 calc R U . . .
C54 C 0.7696(2) 0.55031(13) 0.64714(12) 0.0248(6) Uani 1 1 d . . . . .
H54A H 0.743674 0.525680 0.616848 0.037 Uiso 1 1 calc R U . . .
H54B H 0.849448 0.552170 0.654646 0.037 Uiso 1 1 calc R U . . .
H54C H 0.739119 0.586035 0.637587 0.037 Uiso 1 1 calc R U . . .
C55 C 0.7749(2) 0.57590(12) 0.76304(12) 0.0245(6) Uani 1 1 d . . . . .
H55A H 0.730734 0.608516 0.755632 0.037 Uiso 1 1 calc R U . . .
H55B H 0.851387 0.584522 0.763960 0.037 Uiso 1 1 calc R U . . .
H55C H 0.768596 0.561053 0.798172 0.037 Uiso 1 1 calc R U . . .
C56 C -0.0087(3) 0.20478(15) 0.78947(15) 0.0370(8) Uani 1 1 d . . . . .
H56A H -0.065863 0.198886 0.756757 0.056 Uiso 1 1 calc R U . . .
H56B H 0.044112 0.175375 0.793684 0.056 Uiso 1 1 calc R U . . .
H56C H 0.028420 0.238736 0.786178 0.056 Uiso 1 1 calc R U . . .
C57 C -0.0591(2) 0.20684(12) 0.83816(13) 0.0275(6) Uani 1 1 d . . . . .
C58 C -0.1424(3) 0.24276(13) 0.83978(14) 0.0324(7) Uani 1 1 d . . . . .
H58 H -0.168010 0.265698 0.809677 0.039 Uiso 1 1 calc R U . . .
C59 C -0.1887(3) 0.24568(14) 0.88436(16) 0.0373(8) Uani 1 1 d . . . . .
H59 H -0.245908 0.270489 0.884654 0.045 Uiso 1 1 calc R U . . .
C60 C -0.1525(3) 0.21267(15) 0.92893(15) 0.0370(8) Uani 1 1 d . . . . .
H60 H -0.183988 0.214941 0.959824 0.044 Uiso 1 1 calc R U . . .
C61 C -0.0697(3) 0.17639(14) 0.92764(15) 0.0376(8) Uani 1 1 d . . . . .
H61 H -0.044473 0.153309 0.957672 0.045 Uiso 1 1 calc R U . . .
C62 C -0.0236(3) 0.17372(13) 0.88258(14) 0.0331(7) Uani 1 1 d . . . . .
H62 H 0.033236 0.148763 0.882110 0.040 Uiso 1 1 calc R U . . .
C63 C -0.0724(3) 0.16763(19) 0.61988(18) 0.0518(11) Uani 1 1 d . . . . .
H63A H -0.037545 0.150145 0.654020 0.078 Uiso 1 1 calc R U . . .
H63B H -0.150396 0.159094 0.611185 0.078 Uiso 1 1 calc R U . . .
H63C H -0.062745 0.206496 0.623667 0.078 Uiso 1 1 calc R U . . .
C64 C -0.0210(3) 0.14796(14) 0.57512(13) 0.0314(7) Uani 1 1 d . . . . .
C65 C 0.0655(3) 0.11312(16) 0.58499(15) 0.0410(8) Uani 1 1 d . . . . .
H65 H 0.094274 0.101281 0.621031 0.049 Uiso 1 1 calc R U . . .
C66 C 0.1117(3) 0.09487(15) 0.54304(18) 0.0454(9) Uani 1 1 d . . . . .
H66 H 0.171206 0.070543 0.550641 0.055 Uiso 1 1 calc R U . . .
C67 C 0.0720(3) 0.11166(15) 0.49091(15) 0.0400(8) Uani 1 1 d . . . . .
H67 H 0.103373 0.099031 0.462230 0.048 Uiso 1 1 calc R U . . .
C68 C -0.0136(3) 0.14698(19) 0.48062(15) 0.0474(10) Uani 1 1 d . . . . .
H68 H -0.041474 0.159206 0.444628 0.057 Uiso 1 1 calc R U . . .
C69 C -0.0591(3) 0.16469(17) 0.52213(16) 0.0434(9) Uani 1 1 d . . . . .
H69 H -0.118473 0.189121 0.514281 0.052 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 0.0033 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'
I I -0.4742 1.8119 '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
C1 Si1 Si2 125.51(9) . . ?
C1 Si1 Si4 128.74(9) . . ?
Si2 Si1 Si4 93.08(3) . . ?
C1 Si1 Si6 128.68(9) . . ?
Si2 Si1 Si6 89.96(3) . . ?
Si4 Si1 Si6 75.99(3) . . ?
N1 Si2 Si1 125.62(8) . . ?
N1 Si2 Si3 126.36(8) . . ?
Si1 Si2 Si3 77.76(3) . . ?
N1 Si2 I1 104.27(8) . . ?
Si1 Si2 I1 107.67(3) . . ?
Si3 Si2 I1 113.13(3) . . ?
N2 Si3 Si2 127.28(8) . . ?
N2 Si3 Si4 126.08(8) . . ?
Si2 Si3 Si4 91.66(3) . . ?
N2 Si3 Si6 133.57(8) . . ?
Si2 Si3 Si6 87.66(3) . . ?
Si4 Si3 Si6 73.71(3) . . ?
N3 Si4 Si1 125.95(8) . . ?
N3 Si4 Si5 124.93(8) . . ?
Si1 Si4 Si5 89.47(3) . . ?
N3 Si4 Si3 130.60(8) . . ?
Si1 Si4 Si3 75.79(3) . . ?
Si5 Si4 Si3 95.02(3) . . ?
N5 Si5 N4 107.02(11) . . ?
N5 Si5 Si4 124.58(8) . . ?
N4 Si5 Si4 110.57(8) . . ?
N5 Si5 Si6 120.96(8) . . ?
N4 Si5 Si6 116.00(8) . . ?
Si4 Si5 Si6 75.22(3) . . ?
N6 Si6 Si1 124.32(8) . . ?
N6 Si6 Si5 129.80(8) . . ?
Si1 Si6 Si5 88.99(3) . . ?
N6 Si6 Si3 128.35(8) . . ?
Si1 Si6 Si3 74.84(3) . . ?
Si5 Si6 Si3 93.46(3) . . ?
N1 Si7 C10 108.34(12) . . ?
N1 Si7 C9 110.17(12) . . ?
C10 Si7 C9 109.31(14) . . ?
N1 Si7 C8 110.75(12) . . ?
C10 Si7 C8 110.98(14) . . ?
C9 Si7 C8 107.29(14) . . ?
N2 Si8 C19 113.70(12) . . ?
N2 Si8 C17 109.19(11) . . ?
C19 Si8 C17 109.30(13) . . ?
N2 Si8 C18 107.97(12) . . ?
C19 Si8 C18 107.23(14) . . ?
C17 Si8 C18 109.36(13) . . ?
N3 Si9 C28 109.43(12) . . ?
N3 Si9 C26 109.30(12) . . ?
C28 Si9 C26 110.16(14) . . ?
N3 Si9 C27 110.49(12) . . ?
C28 Si9 C27 108.95(13) . . ?
C26 Si9 C27 108.49(13) . . ?
N4 Si10 C36 112.47(12) . . ?
N4 Si10 C37 108.12(12) . . ?
C36 Si10 C37 108.99(14) . . ?
N4 Si10 C35 110.58(12) . . ?
C36 Si10 C35 106.32(14) . . ?
C37 Si10 C35 110.36(14) . . ?
N5 Si11 C45 112.53(12) . . ?
N5 Si11 C44 110.81(12) . . ?
C45 Si11 C44 109.40(13) . . ?
N5 Si11 C46 109.34(12) . . ?
C45 Si11 C46 106.84(13) . . ?
C44 Si11 C46 107.74(14) . . ?
N6 Si12 C53 111.70(12) . . ?
N6 Si12 C54 109.93(12) . . ?
C53 Si12 C54 109.75(14) . . ?
N6 Si12 C55 112.18(12) . . ?
C53 Si12 C55 106.84(14) . . ?
C54 Si12 C55 106.26(14) . . ?
C2 N1 Si2 117.93(17) . . ?
C2 N1 Si7 114.11(17) . . ?
Si2 N1 Si7 124.74(13) . . ?
C11 N2 Si3 116.62(17) . . ?
C11 N2 Si8 112.69(16) . . ?
Si3 N2 Si8 129.15(12) . . ?
C20 N3 Si4 116.44(17) . . ?
C20 N3 Si9 112.12(17) . . ?
Si4 N3 Si9 130.93(13) . . ?
C29 N4 Si10 114.05(17) . . ?
C29 N4 Si5 121.01(17) . . ?
Si10 N4 Si5 124.94(13) . . ?
C38 N5 Si5 117.86(17) . . ?
C38 N5 Si11 108.70(16) . . ?
Si5 N5 Si11 133.44(13) . . ?
C47 N6 Si6 115.71(16) . . ?
C47 N6 Si12 111.63(16) . . ?
Si6 N6 Si12 132.63(13) . . ?
C7 C2 C3 118.8(3) . . ?
C7 C2 N1 119.8(2) . . ?
C3 C2 N1 121.3(2) . . ?
C2 C3 C4 120.5(3) . . ?
C5 C4 C3 120.1(3) . . ?
C6 C5 C4 119.7(3) . . ?
C5 C6 C7 120.2(3) . . ?
C2 C7 C6 120.6(3) . . ?
C12 C11 C16 119.0(2) . . ?
C12 C11 N2 120.2(2) . . ?
C16 C11 N2 120.6(2) . . ?
C13 C12 C11 120.8(3) . . ?
C12 C13 C14 119.8(3) . . ?
C15 C14 C13 119.7(3) . . ?
C14 C15 C16 120.7(3) . . ?
C15 C16 C11 119.9(3) . . ?
C21 C20 C25 119.2(2) . . ?
C21 C20 N3 120.8(2) . . ?
C25 C20 N3 120.0(2) . . ?
C22 C21 C20 120.2(3) . . ?
C23 C22 C21 120.7(3) . . ?
C22 C23 C24 119.3(3) . . ?
C23 C24 C25 120.3(3) . . ?
C24 C25 C20 120.3(3) . . ?
C30 C29 C34 118.0(2) . . ?
C30 C29 N4 121.1(2) . . ?
C34 C29 N4 120.8(2) . . ?
C29 C30 C31 121.2(3) . . ?
C32 C31 C30 120.1(3) . . ?
C31 C32 C33 119.5(3) . . ?
C32 C33 C34 120.5(3) . . ?
C33 C34 C29 120.6(3) . . ?
C39 C38 C43 119.1(2) . . ?
C39 C38 N5 119.9(2) . . ?
C43 C38 N5 120.8(2) . . ?
C38 C39 C40 120.0(3) . . ?
C41 C40 C39 120.7(3) . . ?
C40 C41 C42 119.5(3) . . ?
C41 C42 C43 120.1(3) . . ?
C42 C43 C38 120.7(3) . . ?
C48 C47 C52 119.0(2) . . ?
C48 C47 N6 121.4(2) . . ?
C52 C47 N6 119.6(2) . . ?
C47 C48 C49 120.1(3) . . ?
C50 C49 C48 120.4(3) . . ?
C51 C50 C49 119.8(3) . . ?
C50 C51 C52 120.2(3) . . ?
C51 C52 C47 120.5(3) . . ?
C58 C57 C62 118.3(3) . . ?
C58 C57 C56 120.1(3) . . ?
C62 C57 C56 121.5(3) . . ?
C59 C58 C57 121.0(3) . . ?
C58 C59 C60 120.6(3) . . ?
C61 C60 C59 119.0(3) . . ?
C60 C61 C62 120.0(3) . . ?
C61 C62 C57 121.1(3) . . ?
C65 C64 C69 117.5(3) . . ?
C65 C64 C63 121.6(3) . . ?
C69 C64 C63 120.9(3) . . ?
C64 C65 C66 121.0(3) . . ?
C67 C66 C65 120.5(3) . . ?
C66 C67 C68 119.1(3) . . ?
C67 C68 C69 120.2(4) . . ?
C68 C69 C64 121.8(3) . . ?
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
I1 Si2 2.5425(7) . ?
Si1 C1 1.883(3) . ?
Si1 Si2 2.3242(10) . ?
Si1 Si4 2.3611(9) . ?
Si1 Si6 2.3663(10) . ?
Si2 N1 1.735(2) . ?
Si2 Si3 2.3380(9) . ?
Si3 N2 1.743(2) . ?
Si3 Si4 2.4030(10) . ?
Si3 Si6 2.4486(10) . ?
Si4 N3 1.732(2) . ?
Si4 Si5 2.3768(10) . ?
Si5 N5 1.746(2) . ?
Si5 N4 1.751(2) . ?
Si5 Si6 2.3915(9) . ?
Si6 N6 1.744(2) . ?
Si7 N1 1.759(2) . ?
Si7 C10 1.857(3) . ?
Si7 C9 1.858(3) . ?
Si7 C8 1.866(3) . ?
Si8 N2 1.765(2) . ?
Si8 C19 1.850(3) . ?
Si8 C17 1.853(3) . ?
Si8 C18 1.861(3) . ?
Si9 N3 1.752(2) . ?
Si9 C28 1.856(3) . ?
Si9 C26 1.862(3) . ?
Si9 C27 1.864(3) . ?
Si10 N4 1.749(2) . ?
Si10 C36 1.859(3) . ?
Si10 C37 1.859(3) . ?
Si10 C35 1.869(3) . ?
Si11 N5 1.756(2) . ?
Si11 C45 1.832(3) . ?
Si11 C44 1.863(3) . ?
Si11 C46 1.864(3) . ?
Si12 N6 1.757(2) . ?
Si12 C53 1.851(3) . ?
Si12 C54 1.861(3) . ?
Si12 C55 1.865(3) . ?
N1 C2 1.442(3) . ?
N2 C11 1.443(3) . ?
N3 C20 1.446(3) . ?
N4 C29 1.443(3) . ?
N5 C38 1.444(3) . ?
N6 C47 1.449(3) . ?
C2 C7 1.387(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.390(4) . ?
C4 C5 1.385(5) . ?
C5 C6 1.375(5) . ?
C6 C7 1.392(4) . ?
C11 C12 1.388(4) . ?
C11 C16 1.396(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.388(4) . ?
C14 C15 1.377(4) . ?
C15 C16 1.389(4) . ?
C20 C21 1.386(4) . ?
C20 C25 1.390(4) . ?
C21 C22 1.384(4) . ?
C22 C23 1.380(4) . ?
C23 C24 1.384(4) . ?
C24 C25 1.386(4) . ?
C29 C30 1.390(4) . ?
C29 C34 1.395(4) . ?
C30 C31 1.391(4) . ?
C31 C32 1.379(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.390(4) . ?
C38 C39 1.388(4) . ?
C38 C43 1.391(4) . ?
C39 C40 1.391(4) . ?
C40 C41 1.383(5) . ?
C41 C42 1.384(5) . ?
C42 C43 1.387(4) . ?
C47 C48 1.387(4) . ?
C47 C52 1.389(4) . ?
C48 C49 1.390(4) . ?
C49 C50 1.377(4) . ?
C50 C51 1.377(4) . ?
C51 C52 1.387(4) . ?
C56 C57 1.500(5) . ?
C57 C58 1.386(4) . ?
C57 C62 1.386(5) . ?
C58 C59 1.376(5) . ?
C59 C60 1.389(5) . ?
C60 C61 1.385(5) . ?
C61 C62 1.385(5) . ?
C63 C64 1.500(5) . ?
C64 C65 1.371(5) . ?
C64 C69 1.384(5) . ?
C65 C66 1.390(5) . ?
C66 C67 1.367(6) . ?
C67 C68 1.371(6) . ?
C68 C69 1.372(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 Si2 N1 C2 132.06(17) . . . . ?
Si3 Si2 N1 C2 30.3(2) . . . . ?
I1 Si2 N1 C2 -103.36(18) . . . . ?
Si1 Si2 N1 Si7 -69.45(17) . . . . ?
Si3 Si2 N1 Si7 -171.19(9) . . . . ?
I1 Si2 N1 Si7 55.13(15) . . . . ?
C10 Si7 N1 C2 -171.96(19) . . . . ?
C9 Si7 N1 C2 -52.4(2) . . . . ?
C8 Si7 N1 C2 66.1(2) . . . . ?
C10 Si7 N1 Si2 28.83(19) . . . . ?
C9 Si7 N1 Si2 148.36(15) . . . . ?
C8 Si7 N1 Si2 -93.11(17) . . . . ?
Si2 Si3 N2 C11 104.05(18) . . . . ?
Si4 Si3 N2 C11 -22.8(2) . . . . ?
Si6 Si3 N2 C11 -125.16(17) . . . . ?
Si2 Si3 N2 Si8 -60.6(2) . . . . ?
Si4 Si3 N2 Si8 172.55(11) . . . . ?
Si6 Si3 N2 Si8 70.2(2) . . . . ?
C19 Si8 N2 C11 91.0(2) . . . . ?
C17 Si8 N2 C11 -146.62(18) . . . . ?
C18 Si8 N2 C11 -27.8(2) . . . . ?
C19 Si8 N2 Si3 -103.83(18) . . . . ?
C17 Si8 N2 Si3 18.5(2) . . . . ?
C18 Si8 N2 Si3 137.33(17) . . . . ?
Si1 Si4 N3 C20 160.22(15) . . . . ?
Si5 Si4 N3 C20 40.7(2) . . . . ?
Si3 Si4 N3 C20 -96.93(19) . . . . ?
Si1 Si4 N3 Si9 -28.8(2) . . . . ?
Si5 Si4 N3 Si9 -148.28(13) . . . . ?
Si3 Si4 N3 Si9 74.07(19) . . . . ?
C28 Si9 N3 C20 -173.49(18) . . . . ?
C26 Si9 N3 C20 65.8(2) . . . . ?
C27 Si9 N3 C20 -53.5(2) . . . . ?
C28 Si9 N3 Si4 15.2(2) . . . . ?
C26 Si9 N3 Si4 -105.51(19) . . . . ?
C27 Si9 N3 Si4 135.17(17) . . . . ?
C36 Si10 N4 C29 -46.3(2) . . . . ?
C37 Si10 N4 C29 -166.64(18) . . . . ?
C35 Si10 N4 C29 72.4(2) . . . . ?
C36 Si10 N4 Si5 134.26(16) . . . . ?
C37 Si10 N4 Si5 13.88(19) . . . . ?
C35 Si10 N4 Si5 -107.05(18) . . . . ?
N5 Si5 N4 C29 98.1(2) . . . . ?
Si4 Si5 N4 C29 -40.4(2) . . . . ?
Si6 Si5 N4 C29 -123.49(18) . . . . ?
N5 Si5 N4 Si10 -82.44(17) . . . . ?
Si4 Si5 N4 Si10 139.07(12) . . . . ?
Si6 Si5 N4 Si10 55.97(17) . . . . ?
N4 Si5 N5 C38 -32.9(2) . . . . ?
Si4 Si5 N5 C38 98.22(19) . . . . ?
Si6 Si5 N5 C38 -168.78(16) . . . . ?
N4 Si5 N5 Si11 147.59(17) . . . . ?
Si4 Si5 N5 Si11 -81.32(19) . . . . ?
Si6 Si5 N5 Si11 11.7(2) . . . . ?
C45 Si11 N5 C38 -164.48(18) . . . . ?
C44 Si11 N5 C38 72.7(2) . . . . ?
C46 Si11 N5 C38 -45.9(2) . . . . ?
C45 Si11 N5 Si5 15.1(2) . . . . ?
C44 Si11 N5 Si5 -107.75(19) . . . . ?
C46 Si11 N5 Si5 133.64(19) . . . . ?
Si1 Si6 N6 C47 154.74(15) . . . . ?
Si5 Si6 N6 C47 -82.5(2) . . . . ?
Si3 Si6 N6 C47 56.9(2) . . . . ?
Si1 Si6 N6 Si12 -23.0(2) . . . . ?
Si5 Si6 N6 Si12 99.77(17) . . . . ?
Si3 Si6 N6 Si12 -120.82(15) . . . . ?
C53 Si12 N6 C47 -165.23(18) . . . . ?
C54 Si12 N6 C47 -43.2(2) . . . . ?
C55 Si12 N6 C47 74.8(2) . . . . ?
C53 Si12 N6 Si6 12.6(2) . . . . ?
C54 Si12 N6 Si6 134.63(18) . . . . ?
C55 Si12 N6 Si6 -107.4(2) . . . . ?
Si2 N1 C2 C7 -117.0(2) . . . . ?
Si7 N1 C2 C7 82.3(3) . . . . ?
Si2 N1 C2 C3 65.2(3) . . . . ?
Si7 N1 C2 C3 -95.5(3) . . . . ?
C7 C2 C3 C4 1.4(4) . . . . ?
N1 C2 C3 C4 179.2(3) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C3 C2 C7 C6 -0.8(4) . . . . ?
N1 C2 C7 C6 -178.7(2) . . . . ?
C5 C6 C7 C2 0.2(4) . . . . ?
Si3 N2 C11 C12 -69.7(3) . . . . ?
Si8 N2 C11 C12 97.5(3) . . . . ?
Si3 N2 C11 C16 115.9(2) . . . . ?
Si8 N2 C11 C16 -77.0(3) . . . . ?
C16 C11 C12 C13 0.8(4) . . . . ?
N2 C11 C12 C13 -173.7(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
C12 C11 C16 C15 -0.6(4) . . . . ?
N2 C11 C16 C15 173.8(2) . . . . ?
Si4 N3 C20 C21 76.3(3) . . . . ?
Si9 N3 C20 C21 -96.4(3) . . . . ?
Si4 N3 C20 C25 -107.2(2) . . . . ?
Si9 N3 C20 C25 80.2(3) . . . . ?
C25 C20 C21 C22 -1.0(4) . . . . ?
N3 C20 C21 C22 175.6(3) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C20 -1.5(4) . . . . ?
C21 C20 C25 C24 1.9(4) . . . . ?
N3 C20 C25 C24 -174.7(2) . . . . ?
Si10 N4 C29 C30 -94.8(3) . . . . ?
Si5 N4 C29 C30 84.7(3) . . . . ?
Si10 N4 C29 C34 81.7(3) . . . . ?
Si5 N4 C29 C34 -98.8(3) . . . . ?
C34 C29 C30 C31 -0.1(4) . . . . ?
N4 C29 C30 C31 176.4(2) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C32 C33 C34 C29 0.5(4) . . . . ?
C30 C29 C34 C33 -0.1(4) . . . . ?
N4 C29 C34 C33 -176.7(2) . . . . ?
Si5 N5 C38 C39 -87.4(3) . . . . ?
Si11 N5 C38 C39 92.3(3) . . . . ?
Si5 N5 C38 C43 97.3(3) . . . . ?
Si11 N5 C38 C43 -83.1(3) . . . . ?
C43 C38 C39 C40 1.8(4) . . . . ?
N5 C38 C39 C40 -173.6(3) . . . . ?
C38 C39 C40 C41 -1.6(5) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
C41 C42 C43 C38 0.1(4) . . . . ?
C39 C38 C43 C42 -1.1(4) . . . . ?
N5 C38 C43 C42 174.3(2) . . . . ?
Si6 N6 C47 C48 92.3(3) . . . . ?
Si12 N6 C47 C48 -89.5(3) . . . . ?
Si6 N6 C47 C52 -88.6(3) . . . . ?
Si12 N6 C47 C52 89.6(3) . . . . ?
C52 C47 C48 C49 2.0(4) . . . . ?
N6 C47 C48 C49 -178.9(2) . . . . ?
C47 C48 C49 C50 -1.9(4) . . . . ?
C48 C49 C50 C51 0.7(4) . . . . ?
C49 C50 C51 C52 0.3(4) . . . . ?
C50 C51 C52 C47 -0.2(4) . . . . ?
C48 C47 C52 C51 -0.9(4) . . . . ?
N6 C47 C52 C51 179.9(2) . . . . ?
C62 C57 C58 C59 0.2(5) . . . . ?
C56 C57 C58 C59 -179.2(3) . . . . ?
C57 C58 C59 C60 0.2(5) . . . . ?
C58 C59 C60 C61 -0.6(5) . . . . ?
C59 C60 C61 C62 0.6(5) . . . . ?
C60 C61 C62 C57 -0.2(5) . . . . ?
C58 C57 C62 C61 -0.2(5) . . . . ?
C56 C57 C62 C61 179.2(3) . . . . ?
C69 C64 C65 C66 -0.9(6) . . . . ?
C63 C64 C65 C66 179.4(4) . . . . ?
C64 C65 C66 C67 0.4(6) . . . . ?
C65 C66 C67 C68 0.3(6) . . . . ?
C66 C67 C68 C69 -0.6(6) . . . . ?
C67 C68 C69 C64 0.1(6) . . . . ?
C65 C64 C69 C68 0.6(6) . . . . ?
C63 C64 C69 C68 -179.7(4) . . . . ?
