#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:09:19 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/71/7127133.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_7127133
loop_
_publ_author_name
'Mateos-Martín, Javier'
'Carini, Marco'
'Melle-Franco, Manuel'
'Mateo-Alonso, Aurelio'
_publ_section_title
;
 Increasing and dispersing strain in pyrene-fused azaacenes.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11457
_journal_page_last               11460
_journal_paper_doi               10.1039/d0cc04735j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C90 H158 N4 Si18'
_chemical_formula_sum            'C90 H158 N4 Si18'
_chemical_formula_weight         1801.81
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-18T17:29:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-04-21 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.568(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.6057(12)
_cell_length_b                   8.5663(2)
_cell_length_c                   33.2570(9)
_cell_measurement_reflns_used    12899
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      74.392
_cell_measurement_theta_min      3.701
_cell_volume                     12170.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -10.00   1.00    3.00    --  -42.13 -77.00  90.00  101
  2  ω     -4.00  30.00   1.00    3.00    --  -42.13  57.00 -30.00   34
  3  ω     -9.00  66.00   1.00    3.00    --   42.13 -99.00 -60.00   75
  4  ω     46.00  77.00   1.00   12.00    --  107.93 -45.00 -60.00   31
  5  ω     35.00  75.00   1.00   12.00    --  107.93 -45.00 -90.00   40
  6  ω     37.00 117.00   1.00   12.00    --  107.93-125.00 120.00   80
  7  ω     38.00  65.00   1.00   12.00    --  107.93 -45.00-120.00   27
  8  ω     35.00 114.00   1.00   12.00    --  107.93-125.00 -90.00   79
  9  ω     47.00  73.00   1.00   12.00    --  107.93 -45.00 -30.00   26
 10  ω     34.00  60.00   1.00   12.00    --  107.93 -30.00-180.00   26
 11  ω     64.00 108.00   1.00   12.00    --  107.93 -94.00 -60.00   44
 12  ω     47.00 158.00   1.00   12.00    --  107.93   0.00  60.00  111
 13  ω    -64.00  20.00   1.00    3.00    --  -42.13  38.00-120.00   84
 14  ω     72.00  98.00   1.00    3.00    --   42.13-125.00  30.00   26
 15  ω      6.00  63.00   1.00    3.00    --   42.13-125.00  60.00   57
 16  ω     41.00  72.00   1.00   12.00    --  107.93 -45.00-150.00   31
 17  ω     56.00  84.00   1.00   12.00    --  107.93 -77.00   0.00   28
 18  ω     44.00  71.00   1.00   12.00    --  107.93 -45.00   0.00   27
 19  ω     40.00  65.00   1.00   12.00    --  107.93 -45.00 120.00   25
 20  ω     56.00  98.00   1.00   12.00    --  107.93 -94.00 150.00   42
 21  ω     39.00  65.00   1.00   12.00    --  107.93 -45.00 150.00   26
 22  ω     42.00  68.00   1.00   12.00    --  107.93 -77.00 -90.00   26
 23  ω     37.00  74.00   1.00   12.00    --  107.93 -45.00  60.00   37
 24  ω    116.00 141.00   1.00   12.00    --  107.93 -77.00   0.00   25
 25  ω     92.00 118.00   1.00   12.00    --  107.93-125.00   0.00   26
 26  ω     77.00 105.00   1.00   12.00    --  107.93  77.00-180.00   28
 27  ω     45.00  74.00   1.00   12.00    --  107.93 -45.00  90.00   29
 28  ω     36.00 109.00   1.00   12.00    --  107.93   0.00   0.00   73
;
_diffrn_measurement_device       'four-circleκ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0020231
_diffrn_orient_matrix_UB_12      0.1566461
_diffrn_orient_matrix_UB_13      0.023192
_diffrn_orient_matrix_UB_21      -0.0001569
_diffrn_orient_matrix_UB_22      -0.0879436
_diffrn_orient_matrix_UB_23      0.0403554
_diffrn_orient_matrix_UB_31      0.0359945
_diffrn_orient_matrix_UB_32      -0.0091061
_diffrn_orient_matrix_UB_33      0.0083398
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            43494
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.987
_diffrn_reflns_theta_min         3.728
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_description       needle
_exptl_crystal_F_000             3912
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.069
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         11316
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0933
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1398P)²+42.7895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2494
_refine_ls_wR_factor_ref         0.2693
_reflns_Friedel_coverage         0
_reflns_number_gt                8597
_reflns_number_total             11316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04735j2.cif
_cod_data_source_block           a20200032_jmm213tris4
_cod_depositor_comments
'Adding full bibliography for 7127131--7127134.cif.'
_cod_database_code               7127133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.58944(3) 0.70567(13) 0.32988(4) 0.0462(3) Uani 1 1 d . . . . .
Si2 Si 0.62707(4) 0.90270(18) 0.33330(6) 0.0770(5) Uani 1 1 d . . . . .
Si3 Si 0.57809(4) 0.5730(2) 0.26668(4) 0.0661(4) Uani 1 1 d . . . . .
Si4 Si 0.54445(4) 0.7928(2) 0.35179(5) 0.0742(5) Uani 1 1 d . . . . .
Si5 Si 0.59208(7) -0.1903(3) 0.59366(10) 0.0373(6) Uani 0.508(3) 1 d . . P A 1
Si5B Si 0.58578(8) -0.2273(3) 0.57535(11) 0.0422(7) Uani 0.492(3) 1 d . . P A 2
Si6 Si 0.53725(6) -0.1524(3) 0.57713(10) 0.0600(8) Uani 0.508(3) 1 d . . P A 1
Si6B Si 0.53961(8) -0.3267(5) 0.53457(10) 0.0729(10) Uani 0.492(3) 1 d . . P A
2
Si7 Si 0.60438(9) -0.4356(3) 0.57065(13) 0.0663(9) Uani 0.508(3) 1 d . . P A 1
Si7B Si 0.62448(11) -0.4178(4) 0.59124(17) 0.0922(13) Uani 0.492(3) 1 d D . P A
2
Si8 Si 0.61177(7) -0.1142(4) 0.66135(9) 0.0511(7) Uani 0.508(3) 1 d . . P A 1
Si8B Si 0.57518(7) -0.0886(4) 0.63166(8) 0.0621(8) Uani 0.492(3) 1 d . . P A 2
Si9 Si 0.74905(2) 0.03685(14) 0.65447(3) 0.0396(3) Uani 1 1 d . . . . .
N1 N 0.66538(6) 0.1603(3) 0.51284(9) 0.0312(6) Uani 1 1 d . . . . .
N2 N 0.66567(6) 0.3278(3) 0.43975(8) 0.0293(6) Uani 1 1 d . . . . .
C1 C 0.60975(8) 0.3425(4) 0.42676(11) 0.0354(8) Uani 1 1 d . . . . .
C2 C 0.58206(9) 0.2918(5) 0.43655(13) 0.0446(9) Uani 1 1 d . . . . .
H2 H 0.562703 0.326872 0.420697 0.053 Uiso 1 1 calc R . . . .
C3 C 0.58203(9) 0.1893(5) 0.46950(13) 0.0435(9) Uani 1 1 d . . . . .
H3 H 0.562563 0.152765 0.474509 0.052 Uiso 1 1 calc R . . . .
C4 C 0.60920(8) 0.1400(4) 0.49473(12) 0.0352(8) Uani 1 1 d . . . . .
C5 C 0.63848(8) 0.1951(4) 0.48627(11) 0.0308(7) Uani 1 1 d . . . . .
C6 C 0.69184(8) 0.2089(4) 0.50295(10) 0.0298(7) Uani 1 1 d . . . . .
C7 C 0.72147(8) 0.1839(4) 0.53242(10) 0.0309(7) Uani 1 1 d . . . . .
C8 C 0.72169(8) 0.1299(4) 0.57203(10) 0.0335(7) Uani 1 1 d . . . . .
H8 H 0.702311 0.109158 0.579872 0.04 Uiso 1 1 calc R . . . .
C9 C 0.74949(8) 0.1054(4) 0.60057(10) 0.0326(7) Uani 1 1 d . . . . .
C10 C 0.77761(8) 0.1316(4) 0.58739(10) 0.0328(7) Uani 1 1 d . . . . .
H10 H 0.796874 0.110748 0.605678 0.039 Uiso 1 1 calc R . . . .
C11 C 0.77807(8) 0.1873(4) 0.54815(10) 0.0291(7) Uani 1 1 d . . . . .
C12 C 0.75003(8) 0.2184(4) 0.52019(10) 0.0294(7) Uani 1 1 d . . . . .
C13 C 0.69198(8) 0.2833(4) 0.46466(10) 0.0292(7) Uani 1 1 d . . . . .
C14 C 0.63853(8) 0.2892(4) 0.45100(10) 0.0298(7) Uani 1 1 d . . . . .
C15 C 0.60843(8) 0.4522(5) 0.39400(11) 0.0371(8) Uani 1 1 d . . . . .
C16 C 0.60345(9) 0.5510(5) 0.36767(12) 0.0414(9) Uani 1 1 d . . . . .
C17 C 0.6510(2) 0.9058(10) 0.3855(3) 0.122(3) Uani 1 1 d . . . . .
H17A H 0.637354 0.920084 0.405325 0.182 Uiso 1 1 calc GR . . . .
H17B H 0.66597 0.992112 0.387945 0.182 Uiso 1 1 calc GR . . . .
H17C H 0.662301 0.806836 0.390961 0.182 Uiso 1 1 calc GR . . . .
C18 C 0.65122(18) 0.8676(9) 0.2936(2) 0.096(2) Uani 1 1 d . . . . .
H18A H 0.660392 0.762852 0.297233 0.143 Uiso 1 1 calc GR . . . .
H18B H 0.667991 0.945495 0.296578 0.143 Uiso 1 1 calc GR . . . .
H18C H 0.637942 0.876119 0.266176 0.143 Uiso 1 1 calc GR . . . .
C19 C 0.6074(3) 1.0977(8) 0.3250(3) 0.136(4) Uani 1 1 d . . . . .
H19A H 0.596754 1.107538 0.296276 0.203 Uiso 1 1 calc GR . . . .
H19B H 0.623142 1.180449 0.331744 0.203 Uiso 1 1 calc GR . . . .
H19C H 0.592093 1.107245 0.342797 0.203 Uiso 1 1 calc GR . . . .
C20 C 0.61485(17) 0.4808(10) 0.2575(3) 0.108(3) Uani 1 1 d . U . . .
H20A H 0.628888 0.561845 0.250829 0.162 Uiso 1 1 calc GR . . . .
H20B H 0.609799 0.407108 0.234597 0.162 Uiso 1 1 calc GR . . . .
H20C H 0.625166 0.425072 0.282278 0.162 Uiso 1 1 calc GR . . . .
C21 C 0.5623(2) 0.7084(14) 0.2243(2) 0.152(5) Uani 1 1 d . . . . .
H21A H 0.578124 0.787254 0.221915 0.229 Uiso 1 1 calc GR . . . .
H21B H 0.543542 0.75979 0.229915 0.229 Uiso 1 1 calc GR . . . .
H21C H 0.556889 0.649768 0.198517 0.229 Uiso 1 1 calc GR . . . .
C22 C 0.54865(16) 0.4169(8) 0.2693(2) 0.088(2) Uani 1 1 d . . . . .
H22A H 0.557568 0.340577 0.290376 0.132 Uiso 1 1 calc GR . . . .
H22B H 0.543057 0.364649 0.242632 0.132 Uiso 1 1 calc GR . . . .
H22C H 0.529881 0.463627 0.276304 0.132 Uiso 1 1 calc GR . . . .
C23 C 0.5575(3) 0.8769(17) 0.4038(3) 0.185(6) Uani 1 1 d . U . . .
H23A H 0.577074 0.826842 0.417266 0.278 Uiso 1 1 calc GR . . . .
H23B H 0.541397 0.858845 0.420024 0.278 Uiso 1 1 calc GR . . . .
H23C H 0.560898 0.989331 0.401521 0.278 Uiso 1 1 calc GR . . . .
C24 C 0.5231(2) 0.9446(11) 0.3163(4) 0.139(4) Uani 1 1 d . U . . .
H24A H 0.53401 1.044848 0.321579 0.209 Uiso 1 1 calc GR . . . .
H24B H 0.501716 0.955058 0.320825 0.209 Uiso 1 1 calc GR . . . .
H24C H 0.522529 0.913197 0.287768 0.209 Uiso 1 1 calc GR . . . .
C25 C 0.51838(17) 0.6304(9) 0.3549(3) 0.099(2) Uani 1 1 d . . . . .
H25A H 0.509027 0.594546 0.327214 0.149 Uiso 1 1 calc GR . . . .
H25B H 0.501786 0.664022 0.369001 0.149 Uiso 1 1 calc GR . . . .
H25C H 0.530227 0.544791 0.370335 0.149 Uiso 1 1 calc GR . . . .
C26 C 0.60774(9) 0.0342(5) 0.52752(14) 0.0444(10) Uani 1 1 d . . . . .
C27 C 0.60223(11) -0.0602(6) 0.55193(19) 0.0656(15) Uani 1 1 d . . . . .
C28 C 0.5291(3) 0.0527(15) 0.5874(5) 0.080(4) Uani 0.508(3) 1 d . U P A 1
H28A H 0.534358 0.072094 0.617033 0.121 Uiso 0.508(3) 1 calc GR . P A 1
H28B H 0.506801 0.074495 0.577198 0.121 Uiso 0.508(3) 1 calc GR . P A 1
H28C H 0.54167 0.120901 0.573467 0.121 Uiso 0.508(3) 1 calc GR . P A 1
C28B C 0.5097(7) -0.211(4) 0.5338(10) 0.195(13) Uani 0.492(3) 1 d . U P A 2
H28D H 0.50461 -0.207493 0.561171 0.293 Uiso 0.492(3) 1 calc GR . P A 2
H28E H 0.491593 -0.251117 0.514048 0.293 Uiso 0.492(3) 1 calc GR . P A 2
H28F H 0.514835 -0.106148 0.525628 0.293 Uiso 0.492(3) 1 calc GR . P A 2
C29 C 0.5150(3) -0.2826(18) 0.6058(5) 0.102(5) Uani 0.508(3) 1 d . U P A 1
H29A H 0.508362 -0.376266 0.589455 0.153 Uiso 0.508(3) 1 calc GR . P A 1
H29B H 0.496588 -0.227306 0.611151 0.153 Uiso 0.508(3) 1 calc GR . P A 1
H29C H 0.528452 -0.31293 0.631932 0.153 Uiso 0.508(3) 1 calc GR . P A 1
C29B C 0.5297(8) -0.497(4) 0.5613(11) 0.230(14) Uani 0.492(3) 1 d . U P A 2
H29D H 0.546494 -0.57486 0.563362 0.345 Uiso 0.492(3) 1 calc R . P A 2
H29E H 0.527133 -0.467779 0.58887 0.345 Uiso 0.492(3) 1 calc R . P A 2
H29F H 0.510099 -0.542315 0.546074 0.345 Uiso 0.492(3) 1 calc R . P A 2
C30 C 0.5234(4) -0.194(3) 0.5194(5) 0.101(5) Uani 0.508(3) 1 d . U P A 1
H30A H 0.537772 -0.144715 0.504035 0.151 Uiso 0.508(3) 1 calc GR . P A 1
H30B H 0.502293 -0.151491 0.510054 0.151 Uiso 0.508(3) 1 calc GR . P A 1
H30C H 0.523046 -0.306989 0.514676 0.151 Uiso 0.508(3) 1 calc GR . P A 1
C30B C 0.5449(5) -0.383(3) 0.4853(6) 0.144(7) Uani 0.492(3) 1 d . U P A 2
H30D H 0.556619 -0.302215 0.474053 0.216 Uiso 0.492(3) 1 calc GR . P A 2
H30E H 0.524467 -0.397906 0.467138 0.216 Uiso 0.492(3) 1 calc GR . P A 2
H30F H 0.556661 -0.481698 0.487415 0.216 Uiso 0.492(3) 1 calc GR . P A 2
C31 C 0.5741(4) -0.5843(14) 0.5748(6) 0.100(5) Uani 0.508(3) 1 d . . P A 1
H31A H 0.570644 -0.586707 0.603056 0.151 Uiso 0.508(3) 1 calc GR . P A 1
H31B H 0.58119 -0.687209 0.567594 0.151 Uiso 0.508(3) 1 calc GR . P A 1
H31C H 0.554474 -0.557431 0.556058 0.151 Uiso 0.508(3) 1 calc GR . P A 1
C31B C 0.6529(7) -0.370(3) 0.6445(10) 0.234(9) Uani 0.492(3) 1 d D U P A 2
H31D H 0.660229 -0.261995 0.644327 0.352 Uiso 0.492(3) 1 calc GR . P A 2
H31E H 0.670948 -0.440922 0.648517 0.352 Uiso 0.492(3) 1 calc GR . P A 2
H31F H 0.64163 -0.384058 0.666936 0.352 Uiso 0.492(3) 1 calc GR . P A 2
C32 C 0.6419(3) -0.5149(18) 0.5906(6) 0.111(5) Uani 0.508(3) 1 d . U P A 1
H32A H 0.658086 -0.440458 0.586481 0.167 Uiso 0.508(3) 1 calc GR . P A 1
H32B H 0.644527 -0.612754 0.57639 0.167 Uiso 0.508(3) 1 calc GR . P A 1
H32C H 0.643962 -0.535364 0.620033 0.167 Uiso 0.508(3) 1 calc GR . P A 1
C32B C 0.6444(7) -0.408(3) 0.5478(7) 0.234(9) Uani 0.492(3) 1 d D U P A 2
H32D H 0.630561 -0.360123 0.524297 0.352 Uiso 0.492(3) 1 calc GR . P A 2
H32E H 0.649919 -0.514128 0.540507 0.352 Uiso 0.492(3) 1 calc GR . P A 2
H32F H 0.663544 -0.345823 0.555485 0.352 Uiso 0.492(3) 1 calc GR . P A 2
C33 C 0.6047(5) -0.4050(19) 0.5126(5) 0.119(5) Uani 0.508(3) 1 d . U P A 1
H33A H 0.600099 -0.295431 0.505242 0.178 Uiso 0.508(3) 1 calc GR . P A 1
H33B H 0.588793 -0.471861 0.49599 0.178 Uiso 0.508(3) 1 calc GR . P A 1
H33C H 0.625375 -0.43218 0.507336 0.178 Uiso 0.508(3) 1 calc GR . P A 1
C33B C 0.6029(7) -0.612(3) 0.5966(9) 0.234(9) Uani 0.492(3) 1 d D U P A 2
H33D H 0.606126 -0.641533 0.625586 0.352 Uiso 0.492(3) 1 calc GR . P A 2
H33E H 0.611121 -0.694351 0.581191 0.352 Uiso 0.492(3) 1 calc GR . P A 2
H33F H 0.580429 -0.598806 0.585591 0.352 Uiso 0.492(3) 1 calc GR . P A 2
C34 C 0.6226(3) 0.0989(15) 0.6608(3) 0.069(3) Uani 0.508(3) 1 d . . P A 1
H34A H 0.634738 0.117 0.639391 0.103 Uiso 0.508(3) 1 calc GR . P A 1
H34B H 0.635182 0.128095 0.68754 0.103 Uiso 0.508(3) 1 calc GR . P A 1
H34C H 0.60351 0.162262 0.655068 0.103 Uiso 0.508(3) 1 calc GR . P A 1
C34B C 0.6138(5) -0.020(3) 0.6611(6) 0.123(7) Uani 0.492(3) 1 d . U P A 2
H34D H 0.625757 -0.109365 0.674446 0.184 Uiso 0.492(3) 1 calc GR . P A 2
H34E H 0.610488 0.055129 0.682078 0.184 Uiso 0.492(3) 1 calc GR . P A 2
H34F H 0.625493 0.030235 0.642401 0.184 Uiso 0.492(3) 1 calc GR . P A 2
C35 C 0.5810(3) -0.1384(14) 0.6922(3) 0.067(3) Uani 0.508(3) 1 d . U P A 1
H35A H 0.563142 -0.070832 0.681121 0.101 Uiso 0.508(3) 1 calc GR . P A 1
H35B H 0.589469 -0.109558 0.720791 0.101 Uiso 0.508(3) 1 calc GR . P A 1
H35C H 0.574078 -0.247438 0.690989 0.101 Uiso 0.508(3) 1 calc GR . P A 1
C35B C 0.5495(3) 0.0825(16) 0.6131(4) 0.082(4) Uani 0.492(3) 1 d . U P A 2
H35D H 0.55956 0.14726 0.595153 0.123 Uiso 0.492(3) 1 calc GR . P A 2
H35E H 0.54631 0.14461 0.636673 0.123 Uiso 0.492(3) 1 calc GR . P A 2
H35F H 0.529273 0.045333 0.597803 0.123 Uiso 0.492(3) 1 calc GR . P A 2
C36 C 0.6467(3) -0.2265(17) 0.6863(3) 0.081(3) Uani 0.508(3) 1 d . U P A 1
H36A H 0.641093 -0.336939 0.687657 0.121 Uiso 0.508(3) 1 calc GR . P A 1
H36B H 0.654197 -0.186645 0.714201 0.121 Uiso 0.508(3) 1 calc GR . P A 1
H36C H 0.663166 -0.215339 0.670427 0.121 Uiso 0.508(3) 1 calc GR . P A 1
C36B C 0.5561(4) -0.209(2) 0.6654(5) 0.110(5) Uani 0.492(3) 1 d . U P A 2
H36D H 0.534518 -0.23175 0.651589 0.164 Uiso 0.492(3) 1 calc GR . P A 2
H36E H 0.555975 -0.152585 0.690996 0.164 Uiso 0.492(3) 1 calc GR . P A 2
H36F H 0.56763 -0.307268 0.671611 0.164 Uiso 0.492(3) 1 calc GR . P A 2
C37 C 0.71440(15) 0.1266(9) 0.67070(18) 0.0798(16) Uani 1 1 d . U . . .
H37 H 0.695685 0.088459 0.650625 0.096 Uiso 1 1 calc R . . . .
C38 C 0.7133(2) 0.3025(10) 0.6677(2) 0.118(3) Uani 1 1 d . U . . .
H38A H 0.7305 0.347038 0.688005 0.177 Uiso 1 1 calc GR . . . .
H38B H 0.693282 0.340101 0.673044 0.177 Uiso 1 1 calc GR . . . .
H38C H 0.715444 0.334509 0.640102 0.177 Uiso 1 1 calc GR . . . .
C39 C 0.7103(2) 0.0666(13) 0.7130(2) 0.127(3) Uani 1 1 d . U . . .
H39A H 0.707786 -0.047145 0.711987 0.191 Uiso 1 1 calc GR . . . .
H39B H 0.691706 0.11462 0.720117 0.191 Uiso 1 1 calc GR . . . .
H39C H 0.728815 0.094007 0.733764 0.191 Uiso 1 1 calc GR . . . .
C40 C 0.74218(18) -0.1839(8) 0.65068(19) 0.087(2) Uani 1 1 d . . . . .
H40 H 0.739601 -0.222986 0.678136 0.104 Uiso 1 1 calc R . . . .
C41 C 0.7136(3) -0.2291(12) 0.6194(3) 0.147(4) Uani 1 1 d . . . . .
H41A H 0.695766 -0.165607 0.623373 0.22 Uiso 1 1 calc GR . . . .
H41B H 0.708949 -0.339731 0.622689 0.22 Uiso 1 1 calc GR . . . .
H41C H 0.717524 -0.21144 0.591743 0.22 Uiso 1 1 calc GR . . . .
C42 C 0.7681(3) -0.2697(10) 0.6386(3) 0.135(4) Uani 1 1 d . . . . .
H42A H 0.77396 -0.218124 0.614925 0.202 Uiso 1 1 calc GR . . . .
H42B H 0.761439 -0.376994 0.631185 0.202 Uiso 1 1 calc GR . . . .
H42C H 0.786103 -0.271227 0.661536 0.202 Uiso 1 1 calc GR . . . .
C43 C 0.78826(12) 0.0779(7) 0.68828(14) 0.0631(13) Uani 1 1 d . . . . .
H43 H 0.80395 0.025538 0.674626 0.076 Uiso 1 1 calc R . . . .
C44 C 0.79799(19) 0.2434(9) 0.69277(19) 0.094(2) Uani 1 1 d . . . . .
H44A H 0.796559 0.289995 0.665548 0.142 Uiso 1 1 calc GR . . . .
H44B H 0.81964 0.249813 0.708079 0.142 Uiso 1 1 calc GR . . . .
H44C H 0.784229 0.300031 0.707672 0.142 Uiso 1 1 calc GR . . . .
C45 C 0.79254(15) 0.0029(10) 0.73129(15) 0.087(2) Uani 1 1 d . . . . .
H45A H 0.779329 0.057309 0.747408 0.13 Uiso 1 1 calc GR . . . .
H45B H 0.814517 0.011052 0.745235 0.13 Uiso 1 1 calc GR . . . .
H45C H 0.786476 -0.107383 0.728509 0.13 Uiso 1 1 calc GR . . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-28 -1 0 0.0318
1 6 1 0.2901
28 1 0 0.0466
3 0 -11 0.041
-3 0 11 0.0279
6 -5 -2 0.2775
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
Si2 Si1 Si3 114.28(8) . . ?
Si2 Si1 Si4 112.15(8) . . ?
Si4 Si1 Si3 113.06(7) . . ?
C16 Si1 Si2 110.59(14) . . ?
C16 Si1 Si3 104.09(14) . . ?
C16 Si1 Si4 101.56(14) . . ?
C17 Si2 Si1 108.4(3) . . ?
C17 Si2 C18 112.1(4) . . ?
C17 Si2 C19 106.4(5) . . ?
C18 Si2 Si1 109.8(2) . . ?
C18 Si2 C19 110.2(4) . . ?
C19 Si2 Si1 109.9(3) . . ?
C20 Si3 Si1 108.5(3) . . ?
C20 Si3 C22 109.0(4) . . ?
C21 Si3 Si1 111.0(4) . . ?
C21 Si3 C20 110.0(5) . . ?
C21 Si3 C22 109.3(4) . . ?
C22 Si3 Si1 109.1(2) . . ?
C23 Si4 Si1 107.1(4) . . ?
C23 Si4 C24 109.8(6) . . ?
C24 Si4 Si1 111.4(3) . . ?
C25 Si4 Si1 110.3(2) . . ?
C25 Si4 C23 108.8(6) . . ?
C25 Si4 C24 109.4(4) . . ?
Si7 Si5 Si6 109.57(18) . . ?
Si8 Si5 Si6 110.17(16) . . ?
Si8 Si5 Si7 120.19(17) . . ?
C27 Si5 Si6 97.03(19) . . ?
C27 Si5 Si7 100.7(2) . . ?
C27 Si5 Si8 116.5(3) . . ?
Si7B Si5B Si6B 112.0(2) . . ?
Si7B Si5B Si8B 115.1(2) . . ?
Si8B Si5B Si6B 111.21(17) . . ?
C27 Si5B Si6B 113.5(3) . . ?
C27 Si5B Si7B 108.3(2) . . ?
C27 Si5B Si8B 95.7(2) . . ?
C28 Si6 Si5 108.2(4) . . ?
C28 Si6 C29 109.7(7) . . ?
C28 Si6 C30 109.2(9) . . ?
C29 Si6 Si5 113.8(5) . . ?
C29 Si6 C30 107.9(7) . . ?
C30 Si6 Si5 107.9(5) . . ?
C28B Si6B Si5B 112.3(11) . . ?
C28B Si6B C29B 103.2(18) . . ?
C28B Si6B C30B 113.9(14) . . ?
C29B Si6B Si5B 105.7(10) . . ?
C30B Si6B Si5B 112.2(7) . . ?
C30B Si6B C29B 108.7(15) . . ?
C31 Si7 Si5 112.3(5) . . ?
C31 Si7 C33 108.2(9) . . ?
C32 Si7 Si5 118.5(6) . . ?
C32 Si7 C31 109.0(8) . . ?
C32 Si7 C33 103.4(9) . . ?
C33 Si7 Si5 104.5(5) . . ?
C31B Si7B Si5B 110.6(10) . . ?
C32B Si7B Si5B 103.1(10) . . ?
C32B Si7B C31B 112.5(15) . . ?
C32B Si7B C33B 115.3(9) . . ?
C33B Si7B Si5B 106.2(10) . . ?
C33B Si7B C31B 108.8(10) . . ?
C34 Si8 Si5 107.7(4) . . ?
C35 Si8 Si5 109.5(4) . . ?
C35 Si8 C34 108.9(6) . . ?
C36 Si8 Si5 113.5(4) . . ?
C36 Si8 C34 108.8(6) . . ?
C36 Si8 C35 108.3(5) . . ?
C34B Si8B Si5B 106.1(6) . . ?
C34B Si8B C35B 110.1(10) . . ?
C35B Si8B Si5B 109.6(4) . . ?
C36B Si8B Si5B 112.9(6) . . ?
C36B Si8B C34B 109.1(10) . . ?
C36B Si8B C35B 109.1(7) . . ?
C9 Si9 C40 106.0(2) . . ?
C37 Si9 C9 108.0(2) . . ?
C37 Si9 C40 107.5(3) . . ?
C37 Si9 C43 116.2(3) . . ?
C43 Si9 C9 109.14(18) . . ?
C43 Si9 C40 109.6(3) . . ?
C6 N1 C5 116.9(3) . . ?
C13 N2 C14 116.8(3) . . ?
C2 C1 C14 118.6(3) . . ?
C2 C1 C15 118.8(3) . . ?
C14 C1 C15 122.5(3) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C26 119.7(3) . . ?
C26 C4 C5 122.2(3) . . ?
N1 C5 C4 119.1(3) . . ?
N1 C5 C14 121.2(3) . . ?
C14 C5 C4 119.6(3) . . ?
N1 C6 C7 118.7(3) . . ?
N1 C6 C13 121.4(3) . . ?
C13 C6 C7 119.9(3) . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 C12 120.0(3) . . ?
C12 C7 C6 118.9(3) . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.2(3) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 Si9 121.2(3) . . ?
C8 C9 C10 117.2(3) . . ?
C10 C9 Si9 121.5(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 C13 120.6(3) . 7_656 ?
C12 C11 C13 118.7(3) . 7_656 ?
C7 C12 C12 120.4(4) . 7_656 ?
C11 C12 C7 118.0(3) . . ?
C11 C12 C12 121.6(4) . 7_656 ?
N2 C13 C6 121.8(3) . . ?
N2 C13 C11 118.4(3) . 7_656 ?
C6 C13 C11 119.8(3) . 7_656 ?
N2 C14 C1 119.1(3) . . ?
N2 C14 C5 120.9(3) . . ?
C5 C14 C1 120.1(3) . . ?
C16 C15 C1 171.0(4) . . ?
C15 C16 Si1 170.4(4) . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C4 170.4(5) . . ?
C26 C27 Si5 173.6(5) . . ?
C26 C27 Si5B 162.6(6) . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si6B C28B H28D 109.5 . . ?
Si6B C28B H28E 109.5 . . ?
Si6B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
Si6 C29 H29A 109.5 . . ?
Si6 C29 H29B 109.5 . . ?
Si6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si6B C29B H29D 109.5 . . ?
Si6B C29B H29E 109.5 . . ?
Si6B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
Si6 C30 H30A 109.5 . . ?
Si6 C30 H30B 109.5 . . ?
Si6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si6B C30B H30D 109.5 . . ?
Si6B C30B H30E 109.5 . . ?
Si6B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
Si7 C31 H31A 109.5 . . ?
Si7 C31 H31B 109.5 . . ?
Si7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si7B C31B H31D 109.5 . . ?
Si7B C31B H31E 109.5 . . ?
Si7B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
Si7 C32 H32A 109.5 . . ?
Si7 C32 H32B 109.5 . . ?
Si7 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si7B C32B H32D 109.5 . . ?
Si7B C32B H32E 109.5 . . ?
Si7B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
Si7 C33 H33A 109.5 . . ?
Si7 C33 H33B 109.5 . . ?
Si7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si7B C33B H33D 109.5 . . ?
Si7B C33B H33E 109.5 . . ?
Si7B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
Si8 C34 H34A 109.5 . . ?
Si8 C34 H34B 109.5 . . ?
Si8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si8B C34B H34D 109.5 . . ?
Si8B C34B H34E 109.5 . . ?
Si8B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
Si8 C35 H35A 109.5 . . ?
Si8 C35 H35B 109.5 . . ?
Si8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si8B C35B H35D 109.5 . . ?
Si8B C35B H35E 109.5 . . ?
Si8B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
Si8 C36 H36A 109.5 . . ?
Si8 C36 H36B 109.5 . . ?
Si8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si8B C36B H36D 109.5 . . ?
Si8B C36B H36E 109.5 . . ?
Si8B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
Si9 C37 H37 105.8 . . ?
C38 C37 Si9 114.1(5) . . ?
C38 C37 H37 105.8 . . ?
C38 C37 C39 112.7(7) . . ?
C39 C37 Si9 112.0(5) . . ?
C39 C37 H37 105.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si9 C40 H40 108.4 . . ?
C41 C40 Si9 113.4(6) . . ?
C41 C40 H40 108.4 . . ?
C42 C40 Si9 113.2(6) . . ?
C42 C40 H40 108.4 . . ?
C42 C40 C41 104.9(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si9 C43 H43 105.5 . . ?
C44 C43 Si9 116.6(5) . . ?
C44 C43 H43 105.5 . . ?
C44 C43 C45 109.0(5) . . ?
C45 C43 Si9 113.7(4) . . ?
C45 C43 H43 105.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
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 Si2 2.341(2) . ?
Si1 Si3 2.3531(18) . ?
Si1 Si4 2.347(2) . ?
Si1 C16 1.844(4) . ?
Si2 C17 1.836(9) . ?
Si2 C18 1.871(8) . ?
Si2 C19 1.872(8) . ?
Si3 C20 1.866(8) . ?
Si3 C21 1.849(8) . ?
Si3 C22 1.868(6) . ?
Si4 C23 1.854(9) . ?
Si4 C24 1.874(8) . ?
Si4 C25 1.813(8) . ?
Si5 Si6 2.366(4) . ?
Si5 Si7 2.336(4) . ?
Si5 Si8 2.335(5) . ?
Si5 C27 1.900(5) . ?
Si5B Si6B 2.350(5) . ?
Si5B Si7B 2.331(5) . ?
Si5B Si8B 2.341(4) . ?
Si5B C27 1.842(5) . ?
Si6 C28 1.838(13) . ?
Si6 C29 1.861(12) . ?
Si6 C30 1.928(15) . ?
Si6B C28B 1.63(3) . ?
Si6B C29B 1.81(3) . ?
Si6B C30B 1.769(18) . ?
Si7 C31 1.860(13) . ?
Si7 C32 1.775(14) . ?
Si7 C33 1.952(15) . ?
Si7B C31B 1.99(3) . ?
Si7B C32B 1.831(10) . ?
Si7B C33B 1.938(15) . ?
Si8 C34 1.886(12) . ?
Si8 C35 1.858(10) . ?
Si8 C36 1.850(11) . ?
Si8B C34B 1.87(2) . ?
Si8B C35B 1.872(13) . ?
Si8B C36B 1.843(14) . ?
Si9 C9 1.890(3) . ?
Si9 C37 1.869(6) . ?
Si9 C40 1.914(7) . ?
Si9 C43 1.882(5) . ?
N1 C5 1.353(5) . ?
N1 C6 1.328(4) . ?
N2 C13 1.329(4) . ?
N2 C14 1.352(4) . ?
C1 C2 1.382(5) . ?
C1 C14 1.424(5) . ?
C1 C15 1.432(5) . ?
C2 H2 0.95 . ?
C2 C3 1.405(6) . ?
C3 H3 0.95 . ?
C3 C4 1.374(5) . ?
C4 C5 1.441(5) . ?
C4 C26 1.429(5) . ?
C5 C14 1.423(5) . ?
C6 C7 1.472(5) . ?
C6 C13 1.425(5) . ?
C7 C8 1.394(5) . ?
C7 C12 1.417(5) . ?
C8 H8 0.95 . ?
C8 C9 1.398(5) . ?
C9 C10 1.400(5) . ?
C10 H10 0.95 . ?
C10 C11 1.393(5) . ?
C11 C12 1.405(5) . ?
C11 C13 1.474(4) 7_656 ?
C12 C12 1.447(6) 7_656 ?
C15 C16 1.206(6) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.204(6) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C28B H28D 0.98 . ?
C28B H28E 0.98 . ?
C28B H28F 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C29B H29D 0.98 . ?
C29B H29E 0.98 . ?
C29B H29F 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C30B H30D 0.98 . ?
C30B H30E 0.98 . ?
C30B H30F 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C31B H31D 0.98 . ?
C31B H31E 0.98 . ?
C31B H31F 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C32B H32D 0.98 . ?
C32B H32E 0.98 . ?
C32B H32F 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C33B H33D 0.98 . ?
C33B H33E 0.98 . ?
C33B H33F 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C34B H34D 0.98 . ?
C34B H34E 0.98 . ?
C34B H34F 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C35B H35D 0.98 . ?
C35B H35E 0.98 . ?
C35B H35F 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C36B H36D 0.98 . ?
C36B H36E 0.98 . ?
C36B H36F 0.98 . ?
C37 H37 1 . ?
C37 C38 1.510(11) . ?
C37 C39 1.541(8) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40 1 . ?
C40 C41 1.505(12) . ?
C40 C42 1.470(12) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43 1 . ?
C43 C44 1.479(9) . ?
C43 C45 1.545(7) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
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
Si6B Si5B C27 C26 -16.5(14) . . . . ?
Si7B Si5B C27 C26 108.6(13) . . . . ?
Si8B Si5B C27 C26 -132.6(13) . . . . ?
Si9 C9 C10 C11 -177.7(3) . . . . ?
N1 C5 C14 N2 9.7(5) . . . . ?
N1 C5 C14 C1 -171.1(3) . . . . ?
N1 C6 C7 C8 -8.5(5) . . . . ?
N1 C6 C7 C12 172.6(3) . . . . ?
N1 C6 C13 N2 9.9(5) . . . . ?
N1 C6 C13 C11 -170.2(3) . . . 7_656 ?
C1 C2 C3 C4 3.1(7) . . . . ?
C2 C1 C14 N2 174.7(3) . . . . ?
C2 C1 C14 C5 -4.6(5) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C2 C3 C4 C26 -179.3(4) . . . . ?
C3 C4 C5 N1 173.8(3) . . . . ?
C3 C4 C5 C14 -4.1(5) . . . . ?
C4 C5 C14 N2 -172.5(3) . . . . ?
C4 C5 C14 C1 6.8(5) . . . . ?
C5 N1 C6 C7 175.5(3) . . . . ?
C5 N1 C6 C13 -4.7(5) . . . . ?
C6 N1 C5 C4 177.6(3) . . . . ?
C6 N1 C5 C14 -4.5(5) . . . . ?
C6 C7 C8 C9 -180.0(3) . . . . ?
C6 C7 C12 C11 -177.3(3) . . . . ?
C6 C7 C12 C12 1.9(6) . . . 7_656 ?
C7 C6 C13 N2 -170.4(3) . . . . ?
C7 C6 C13 C11 9.6(5) . . . 7_656 ?
C7 C8 C9 Si9 178.5(3) . . . . ?
C7 C8 C9 C10 -2.4(6) . . . . ?
C8 C7 C12 C11 3.8(5) . . . . ?
C8 C7 C12 C12 -177.0(4) . . . 7_656 ?
C8 C9 C10 C11 3.2(6) . . . . ?
C9 Si9 C37 C38 -55.5(6) . . . . ?
C9 Si9 C37 C39 175.1(6) . . . . ?
C9 Si9 C43 C44 61.3(5) . . . . ?
C9 Si9 C43 C45 -170.5(4) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C9 C10 C11 C13 178.8(3) . . . 7_656 ?
C10 C11 C12 C7 -3.1(5) . . . . ?
C10 C11 C12 C12 177.7(4) . . . 7_656 ?
C12 C7 C8 C9 -1.1(6) . . . . ?
C13 N2 C14 C1 176.1(3) . . . . ?
C13 N2 C14 C5 -4.6(5) . . . . ?
C13 C6 C7 C8 171.7(3) . . . . ?
C13 C6 C7 C12 -7.2(5) . . . . ?
C13 C11 C12 C7 177.6(3) 7_656 . . . ?
C13 C11 C12 C12 -1.5(6) 7_656 . . 7_656 ?
C14 N2 C13 C6 -4.6(5) . . . . ?
C14 N2 C13 C11 175.4(3) . . . 7_656 ?
C14 C1 C2 C3 -0.3(6) . . . . ?
C15 C1 C2 C3 -177.3(4) . . . . ?
C15 C1 C14 N2 -8.4(5) . . . . ?
C15 C1 C14 C5 172.3(3) . . . . ?
C26 C4 C5 N1 -7.7(6) . . . . ?
C26 C4 C5 C14 174.4(4) . . . . ?
C37 Si9 C9 C8 -34.9(4) . . . . ?
C37 Si9 C9 C10 146.0(4) . . . . ?
C37 Si9 C43 C44 -61.0(5) . . . . ?
C37 Si9 C43 C45 67.2(6) . . . . ?
C40 Si9 C9 C8 80.1(4) . . . . ?
C40 Si9 C9 C10 -99.0(4) . . . . ?
C40 Si9 C37 C38 -169.4(5) . . . . ?
C40 Si9 C37 C39 61.1(7) . . . . ?
C40 Si9 C43 C44 177.0(5) . . . . ?
C40 Si9 C43 C45 -54.9(6) . . . . ?
C43 Si9 C9 C8 -162.0(3) . . . . ?
C43 Si9 C9 C10 18.9(4) . . . . ?
C43 Si9 C37 C38 67.5(6) . . . . ?
C43 Si9 C37 C39 -62.0(7) . . . . ?
