#------------------------------------------------------------------------------
#$Date: 2015-06-26 15:58:39 +0300 (Fri, 26 Jun 2015) $
#$Revision: 139681 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/73/7117354.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_7117354
loop_
_publ_author_name
'A. Belen Marco'
'Diego Cortizo-Lacalle'
'Cristian Gozalvez'
'Mikel Olano'
'Ainhoa Atxabal'
'Xiangnan Sun'
'Manuel Melle-Franco'
'Luis E. Hueso'
'Aurelio Mateo-Alonso'
_publ_section_title
;
 An electron-conducting pyrene-fused phenazinothiadiazole
;
_journal_name_full               Chem.Commun.
_journal_page_first              10754
_journal_paper_doi               10.1039/C5cc03096J
_journal_volume                  51
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H50 N4 S1 Si2'
_chemical_formula_sum            'C44 H50 N4 S Si2'
_chemical_formula_weight         723.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-28T11:18:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-03-26 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                105.557(9)
_cell_angle_beta                 94.548(10)
_cell_angle_gamma                95.487(9)
_cell_formula_units_Z            2
_cell_length_a                   7.6707(10)
_cell_length_b                   15.0819(13)
_cell_length_c                   18.167(2)
_cell_measurement_reflns_used    1332
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.445
_cell_measurement_theta_min      3.317
_cell_measurement_wavelength     1.54184
_cell_volume                     2003.3(4)
_computing_cell_refinement
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_collection
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_reduction
'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'OLEX2 (Dolomanov et al, 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega -117.00   -7.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8256  -77.0000  -60.0000 110

  2 omega -112.00  -23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8256  -37.0000    0.0000 89

  3 omega  -98.00   -2.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8256  125.0000   60.0000 96

  4 omega -111.00   -9.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   61.0000  -90.0000 102

  5 omega  -69.00  -28.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   77.0000   30.0000 41

  6 omega  -81.00   -2.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000    0.0000   60.0000 79

  7 omega -148.00 -114.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000    0.0000   60.0000 34

  8 omega   40.00  143.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -150.0000 103

  9 omega   36.00  116.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -120.0000 80

 10 omega   39.00  141.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  -30.0000 102

 11 omega   38.00   75.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 37

 12 omega   78.00  158.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000  -60.0000 80

 13 omega   38.00   68.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 30

 14 omega   53.00   95.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -180.0000 42

 15 omega   81.00  157.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000  -90.0000 76

 16 omega   82.00  147.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000 -120.0000 65

 17 omega   52.00  153.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000   60.0000 101

 18 omega   74.00  116.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   90.0000 42

 19 omega   38.00   67.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   90.0000 29

 20 omega   77.00  115.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -60.0000 38

 21 omega   83.00  148.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 65

 22 omega   65.00  116.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000    0.0000 51

 23 omega   36.00  113.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  150.0000 77

;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0004623
_diffrn_orient_matrix_UB_12      -0.032029
_diffrn_orient_matrix_UB_13      -0.0879937
_diffrn_orient_matrix_UB_21      -0.2029599
_diffrn_orient_matrix_UB_22      -0.0143357
_diffrn_orient_matrix_UB_23      -0.0094462
_diffrn_orient_matrix_UB_31      -0.0028257
_diffrn_orient_matrix_UB_32      0.1008976
_diffrn_orient_matrix_UB_33      -0.003216
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Nova (Cu) X-ray micro-source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1425
_diffrn_reflns_av_unetI/netI     0.2013
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17368
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         3.06
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
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)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.2207
_exptl_crystal_size_mid          0.0422
_exptl_crystal_size_min          0.0377
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0053P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                3899
_reflns_number_total             7575
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5cc03096j2.cif
_cod_data_source_block           a20150019_bm212
_cod_database_code               7117354
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.48971(18) 0.47437(8) 0.09499(7) 0.0294(3) Uani 1 1 d . . .
Si1 Si 0.79847(18) 0.31565(9) -0.24548(8) 0.0249(3) Uani 1 1 d . . .
Si2 Si 0.53778(19) 0.25969(9) 0.37028(8) 0.0262(3) Uani 1 1 d . . .
N1 N 0.5550(6) 0.4160(3) 0.0161(2) 0.0272(9) Uani 1 1 d . . .
N2 N 0.7356(5) 0.1084(3) -0.0565(2) 0.0224(9) Uani 1 1 d . . .
N3 N 0.6578(5) 0.0921(3) 0.0897(2) 0.0228(8) Uani 1 1 d . . .
N4 N 0.5048(6) 0.4037(3) 0.1478(2) 0.0275(9) Uani 1 1 d . . .
C1 C 0.5924(6) 0.3337(3) 0.0283(3) 0.0245(10) Uani 1 1 d . . .
C2 C 0.6540(6) 0.2612(3) -0.0270(3) 0.0204(9) Uani 1 1 d . . .
C3 C 0.6762(6) 0.1800(3) -0.0046(3) 0.0226(10) Uani 1 1 d . . .
C4 C 0.7537(6) 0.0319(3) -0.0353(3) 0.0211(10) Uani 1 1 d . . .
C5 C 0.8208(6) -0.0454(3) -0.0898(3) 0.0230(10) Uani 1 1 d . . .
C6 C 0.8621(7) -0.0378(3) -0.1606(3) 0.0251(10) Uani 1 1 d . . .
H6 H 0.8449 0.0167 -0.1755 0.03 Uiso 1 1 calc R . .
C7 C 0.9297(7) -0.1115(3) -0.2101(3) 0.0273(11) Uani 1 1 d . . .
H7 H 0.9608 -0.106 -0.2584 0.033 Uiso 1 1 calc R . .
C8 C 0.9517(7) -0.1920(3) -0.1898(3) 0.0281(11) Uani 1 1 d . . .
H8 H 0.9976 -0.2413 -0.2242 0.034 Uiso 1 1 calc R . .
C9 C 0.9073(7) -0.2009(3) -0.1197(3) 0.0271(11) Uani 1 1 d . . .
C10 C 0.8422(6) -0.1267(3) -0.0668(3) 0.0240(10) Uani 1 1 d . . .
C11 C 0.9271(7) -0.2849(3) -0.0972(3) 0.0300(12) Uani 1 1 d . . .
H11 H 0.9691 -0.3354 -0.1319 0.036 Uiso 1 1 calc R . .
C12 C 0.8873(7) -0.2929(3) -0.0282(3) 0.0287(11) Uani 1 1 d . . .
H12 H 0.9043 -0.3486 -0.0151 0.034 Uiso 1 1 calc R . .
C13 C 0.8203(6) -0.2201(3) 0.0261(3) 0.0263(11) Uani 1 1 d . . .
C14 C 0.7980(6) -0.1361(3) 0.0054(3) 0.0231(10) Uani 1 1 d . . .
C15 C 0.7771(7) -0.2270(4) 0.0973(3) 0.0310(12) Uani 1 1 d . . .
H15 H 0.793 -0.2823 0.1113 0.037 Uiso 1 1 calc R . .
C16 C 0.7117(7) -0.1560(4) 0.1483(3) 0.0303(11) Uani 1 1 d . . .
H16 H 0.6809 -0.1631 0.1962 0.036 Uiso 1 1 calc R . .
C17 C 0.6909(7) -0.0734(4) 0.1293(3) 0.0286(11) Uani 1 1 d . . .
H17 H 0.6474 -0.0241 0.1647 0.034 Uiso 1 1 calc R . .
C18 C 0.7333(6) -0.0633(3) 0.0595(3) 0.0237(10) Uani 1 1 d . . .
C19 C 0.7134(6) 0.0236(3) 0.0387(3) 0.0219(10) Uani 1 1 d . . .
C20 C 0.6396(6) 0.1726(3) 0.0697(3) 0.0222(10) Uani 1 1 d . . .
C21 C 0.5861(6) 0.2459(3) 0.1254(3) 0.0216(10) Uani 1 1 d . . .
C22 C 0.5608(6) 0.3275(3) 0.1031(3) 0.0236(10) Uani 1 1 d . . .
C23 C 0.6932(7) 0.2723(3) -0.0991(3) 0.0245(11) Uani 1 1 d . . .
C24 C 0.7280(7) 0.2861(3) -0.1595(3) 0.0252(10) Uani 1 1 d . . .
C25 C 0.5613(7) 0.2413(3) 0.2009(3) 0.0267(11) Uani 1 1 d . . .
C26 C 0.5415(7) 0.2430(3) 0.2665(3) 0.0270(11) Uani 1 1 d . . .
C27 C 0.9014(7) 0.4414(4) -0.2101(3) 0.0284(11) Uani 1 1 d . . .
H27 H 0.8045 0.48 -0.1945 0.034 Uiso 1 1 calc R . .
C28 C 1.0346(8) 0.4580(4) -0.1389(4) 0.0394(14) Uani 1 1 d . . .
H28A H 1.1338 0.4228 -0.1526 0.059 Uiso 1 1 calc R . .
H28B H 0.9775 0.4377 -0.0988 0.059 Uiso 1 1 calc R . .
H28C H 1.0777 0.5243 -0.1199 0.059 Uiso 1 1 calc R . .
C29 C 0.9865(9) 0.4747(4) -0.2739(4) 0.0421(14) Uani 1 1 d . . .
H29A H 0.8962 0.4698 -0.3165 0.063 Uiso 1 1 calc R . .
H29B H 1.0782 0.4359 -0.2924 0.063 Uiso 1 1 calc R . .
H29C H 1.0391 0.5394 -0.2531 0.063 Uiso 1 1 calc R . .
C30 C 0.5997(7) 0.3027(3) -0.3177(3) 0.0280(11) Uani 1 1 d . . .
H30 H 0.6425 0.3207 -0.3629 0.034 Uiso 1 1 calc R . .
C31 C 0.5102(8) 0.2016(4) -0.3476(3) 0.0353(12) Uani 1 1 d . . .
H31A H 0.4775 0.1793 -0.304 0.053 Uiso 1 1 calc R . .
H31B H 0.5922 0.1623 -0.3752 0.053 Uiso 1 1 calc R . .
H31C H 0.4043 0.199 -0.3823 0.053 Uiso 1 1 calc R . .
C32 C 0.4627(8) 0.3672(4) -0.2870(3) 0.0392(14) Uani 1 1 d . . .
H32A H 0.517 0.4318 -0.2729 0.059 Uiso 1 1 calc R . .
H32B H 0.42 0.3527 -0.2416 0.059 Uiso 1 1 calc R . .
H32C H 0.3636 0.3582 -0.3268 0.059 Uiso 1 1 calc R . .
C33 C 0.9644(7) 0.2351(4) -0.2858(3) 0.0314(12) Uani 1 1 d . . .
H33 H 1.0811 0.2623 -0.2557 0.038 Uiso 1 1 calc R . .
C34 C 0.9245(8) 0.1383(4) -0.2758(3) 0.0351(12) Uani 1 1 d . . .
H34A H 0.8106 0.1091 -0.3045 0.053 Uiso 1 1 calc R . .
H34B H 0.9202 0.1427 -0.2212 0.053 Uiso 1 1 calc R . .
H34C H 1.0171 0.1007 -0.2954 0.053 Uiso 1 1 calc R . .
C35 C 0.9851(8) 0.2292(4) -0.3700(3) 0.0359(13) Uani 1 1 d . . .
H35A H 1.0147 0.2917 -0.3753 0.054 Uiso 1 1 calc R . .
H35B H 0.8743 0.2006 -0.4018 0.054 Uiso 1 1 calc R . .
H35C H 1.0795 0.1916 -0.3868 0.054 Uiso 1 1 calc R . .
C36 C 0.5872(8) 0.1503(4) 0.3945(4) 0.0374(13) Uani 1 1 d . . .
H36 H 0.591 0.1625 0.4515 0.045 Uiso 1 1 calc R . .
C37 C 0.7696(10) 0.1236(5) 0.3718(5) 0.0554(18) Uani 1 1 d . . .
H37A H 0.8609 0.175 0.3974 0.083 Uiso 1 1 calc R . .
H37B H 0.7696 0.1105 0.3159 0.083 Uiso 1 1 calc R . .
H37C H 0.7935 0.0683 0.3876 0.083 Uiso 1 1 calc R . .
C38 C 0.4436(10) 0.0696(4) 0.3578(5) 0.0544(18) Uani 1 1 d . . .
H38A H 0.4329 0.0578 0.3018 0.082 Uiso 1 1 calc R . .
H38B H 0.3311 0.0852 0.3768 0.082 Uiso 1 1 calc R . .
H38C H 0.4746 0.014 0.3714 0.082 Uiso 1 1 calc R . .
C39 C 0.3082(7) 0.2850(4) 0.3926(3) 0.0307(12) Uani 1 1 d . . .
H39 H 0.2266 0.2304 0.36 0.037 Uiso 1 1 calc R . .
C40 C 0.2776(9) 0.2905(5) 0.4767(3) 0.0459(16) Uani 1 1 d . . .
H40A H 0.3483 0.3457 0.5112 0.069 Uiso 1 1 calc R . .
H40B H 0.3126 0.235 0.4893 0.069 Uiso 1 1 calc R . .
H40C H 0.1526 0.2943 0.483 0.069 Uiso 1 1 calc R . .
C41 C 0.2521(8) 0.3695(4) 0.3698(4) 0.0436(15) Uani 1 1 d . . .
H41A H 0.2806 0.3662 0.3176 0.065 Uiso 1 1 calc R . .
H41B H 0.3149 0.4262 0.4057 0.065 Uiso 1 1 calc R . .
H41C H 0.1249 0.3703 0.3716 0.065 Uiso 1 1 calc R . .
C42 C 0.7248(7) 0.3548(4) 0.4152(3) 0.0303(11) Uani 1 1 d . . .
H42 H 0.8324 0.3322 0.3924 0.036 Uiso 1 1 calc R . .
C43 C 0.7659(9) 0.3734(4) 0.5016(3) 0.0415(14) Uani 1 1 d . . .
H43A H 0.7738 0.3146 0.5142 0.062 Uiso 1 1 calc R . .
H43B H 0.6721 0.4045 0.5276 0.062 Uiso 1 1 calc R . .
H43C H 0.8785 0.4133 0.5187 0.062 Uiso 1 1 calc R . .
C44 C 0.7032(9) 0.4467(4) 0.3943(4) 0.0437(15) Uani 1 1 d . . .
H44A H 0.6091 0.4764 0.4212 0.066 Uiso 1 1 calc R . .
H44B H 0.6729 0.4334 0.3387 0.066 Uiso 1 1 calc R . .
H44C H 0.814 0.4883 0.4099 0.066 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 '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
-5 1 0 0.114
-1 -9 4 0.029
5 -2 0 0.0978
1 10 -4 0.0068
0 -1 -5 0.0066
0 0 1 0.0293
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
N1 S1 N4 101.6(2) . .
C24 Si1 C30 109.4(2) . .
C24 Si1 C33 107.8(2) . .
C30 Si1 C33 111.6(2) . .
C24 Si1 C27 105.3(2) . .
C30 Si1 C27 110.7(2) . .
C33 Si1 C27 111.9(2) . .
C26 Si2 C36 109.2(3) . .
C26 Si2 C39 106.7(2) . .
C36 Si2 C39 110.2(3) . .
C26 Si2 C42 103.9(2) . .
C36 Si2 C42 109.2(3) . .
C39 Si2 C42 117.2(2) . .
C1 N1 S1 105.8(4) . .
C4 N2 C3 117.0(4) . .
C19 N3 C20 117.6(4) . .
C22 N4 S1 105.6(4) . .
N1 C1 C2 124.5(5) . .
N1 C1 C22 112.7(4) . .
C2 C1 C22 122.8(5) . .
C3 C2 C23 123.2(4) . .
C3 C2 C1 115.8(4) . .
C23 C2 C1 121.0(4) . .
N2 C3 C2 117.5(4) . .
N2 C3 C20 121.1(5) . .
C2 C3 C20 121.4(4) . .
N2 C4 C19 122.0(4) . .
N2 C4 C5 117.8(4) . .
C19 C4 C5 120.2(4) . .
C6 C5 C10 121.4(4) . .
C6 C5 C4 120.7(4) . .
C10 C5 C4 117.9(4) . .
C5 C6 C7 119.2(5) . .
C5 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C8 C7 C6 121.0(5) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C9 120.2(5) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C8 C9 C10 120.6(5) . .
C8 C9 C11 121.4(5) . .
C10 C9 C11 117.9(5) . .
C5 C10 C14 122.1(4) . .
C5 C10 C9 117.6(5) . .
C14 C10 C9 120.3(5) . .
C12 C11 C9 121.5(5) . .
C12 C11 H11 119.3 . .
C9 C11 H11 119.3 . .
C11 C12 C13 122.1(5) . .
C11 C12 H12 119 . .
C13 C12 H12 119 . .
C15 C13 C12 123.2(5) . .
C15 C13 C14 118.9(5) . .
C12 C13 C14 117.9(5) . .
C10 C14 C18 121.7(5) . .
C10 C14 C13 120.3(4) . .
C18 C14 C13 118.0(5) . .
C16 C15 C13 122.0(5) . .
C16 C15 H15 119 . .
C13 C15 H15 119 . .
C15 C16 C17 119.8(5) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C18 C17 C16 120.2(5) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C14 121.1(5) . .
C17 C18 C19 120.9(4) . .
C14 C18 C19 118.0(4) . .
N3 C19 C4 121.8(5) . .
N3 C19 C18 118.1(4) . .
C4 C19 C18 120.1(4) . .
N3 C20 C21 116.9(4) . .
N3 C20 C3 120.5(4) . .
C21 C20 C3 122.6(5) . .
C20 C21 C25 122.9(5) . .
C20 C21 C22 116.4(4) . .
C25 C21 C22 120.7(4) . .
N4 C22 C21 124.9(5) . .
N4 C22 C1 114.2(5) . .
C21 C22 C1 120.9(4) . .
C24 C23 C2 177.0(5) . .
C23 C24 Si1 174.3(5) . .
C26 C25 C21 176.2(5) . .
C25 C26 Si2 171.6(5) . .
C28 C27 C29 110.7(5) . .
C28 C27 Si1 111.8(4) . .
C29 C27 Si1 112.1(4) . .
C28 C27 H27 107.3 . .
C29 C27 H27 107.3 . .
Si1 C27 H27 107.3 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32 C30 C31 109.7(5) . .
C32 C30 Si1 112.9(4) . .
C31 C30 Si1 112.5(4) . .
C32 C30 H30 107.1 . .
C31 C30 H30 107.1 . .
Si1 C30 H30 107.1 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C35 110.3(4) . .
C34 C33 Si1 113.0(4) . .
C35 C33 Si1 112.4(4) . .
C34 C33 H33 106.9 . .
C35 C33 H33 106.9 . .
Si1 C33 H33 106.9 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C38 C36 C37 110.4(5) . .
C38 C36 Si2 112.0(5) . .
C37 C36 Si2 111.7(4) . .
C38 C36 H36 107.5 . .
C37 C36 H36 107.5 . .
Si2 C36 H36 107.5 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C41 C39 C40 111.4(5) . .
C41 C39 Si2 113.7(4) . .
C40 C39 Si2 113.1(4) . .
C41 C39 H39 106 . .
C40 C39 H39 106 . .
Si2 C39 H39 106 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C44 110.4(5) . .
C43 C42 Si2 114.5(4) . .
C44 C42 Si2 113.5(4) . .
C43 C42 H42 105.9 . .
C44 C42 H42 105.9 . .
Si2 C42 H42 105.9 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 N1 1.613(4) .
S1 N4 1.620(5) .
Si1 C24 1.842(5) .
Si1 C30 1.891(5) .
Si1 C33 1.897(5) .
Si1 C27 1.900(5) .
Si2 C26 1.837(5) .
Si2 C36 1.882(6) .
Si2 C39 1.890(6) .
Si2 C42 1.891(5) .
N1 C1 1.369(7) .
N2 C4 1.327(7) .
N2 C3 1.371(6) .
N3 C19 1.319(6) .
N3 C20 1.373(7) .
N4 C22 1.348(6) .
C1 C2 1.419(6) .
C1 C22 1.425(7) .
C2 C3 1.412(7) .
C2 C23 1.414(7) .
C3 C20 1.431(7) .
C4 C19 1.437(7) .
C4 C5 1.477(6) .
C5 C6 1.379(7) .
C5 C10 1.418(7) .
C6 C7 1.401(7) .
C6 H6 0.95 .
C7 C8 1.381(8) .
C7 H7 0.95 .
C8 C9 1.381(8) .
C8 H8 0.95 .
C9 C10 1.425(7) .
C9 C11 1.449(8) .
C10 C14 1.420(7) .
C11 C12 1.348(8) .
C11 H11 0.95 .
C12 C13 1.431(7) .
C12 H12 0.95 .
C13 C15 1.388(8) .
C13 C14 1.437(7) .
C14 C18 1.421(7) .
C15 C16 1.379(8) .
C15 H15 0.95 .
C16 C17 1.399(8) .
C16 H16 0.95 .
C17 C18 1.377(8) .
C17 H17 0.95 .
C18 C19 1.477(7) .
C20 C21 1.402(6) .
C21 C25 1.419(7) .
C21 C22 1.421(8) .
C23 C24 1.215(8) .
C25 C26 1.207(8) .
C27 C28 1.531(8) .
C27 C29 1.547(8) .
C27 H27 1 .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
C30 C32 1.536(7) .
C30 C31 1.546(7) .
C30 H30 1 .
C31 H31A 0.98 .
C31 H31B 0.98 .
C31 H31C 0.98 .
C32 H32A 0.98 .
C32 H32B 0.98 .
C32 H32C 0.98 .
C33 C34 1.524(8) .
C33 C35 1.531(7) .
C33 H33 1 .
C34 H34A 0.98 .
C34 H34B 0.98 .
C34 H34C 0.98 .
C35 H35A 0.98 .
C35 H35B 0.98 .
C35 H35C 0.98 .
C36 C38 1.527(9) .
C36 C37 1.549(9) .
C36 H36 1 .
C37 H37A 0.98 .
C37 H37B 0.98 .
C37 H37C 0.98 .
C38 H38A 0.98 .
C38 H38B 0.98 .
C38 H38C 0.98 .
C39 C41 1.531(8) .
C39 C40 1.545(8) .
C39 H39 1 .
C40 H40A 0.98 .
C40 H40B 0.98 .
C40 H40C 0.98 .
C41 H41A 0.98 .
C41 H41B 0.98 .
C41 H41C 0.98 .
C42 C43 1.519(7) .
C42 C44 1.553(8) .
C42 H42 1 .
C43 H43A 0.98 .
C43 H43B 0.98 .
C43 H43C 0.98 .
C44 H44A 0.98 .
C44 H44B 0.98 .
C44 H44C 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
N4 S1 N1 C1 0.4(4) . . . .
N1 S1 N4 C22 -1.2(4) . . . .
S1 N1 C1 C2 179.8(4) . . . .
S1 N1 C1 C22 0.5(5) . . . .
N1 C1 C2 C3 -176.8(5) . . . .
C22 C1 C2 C3 2.4(7) . . . .
N1 C1 C2 C23 4.4(8) . . . .
C22 C1 C2 C23 -176.4(5) . . . .
C4 N2 C3 C2 -179.1(4) . . . .
C4 N2 C3 C20 1.4(7) . . . .
C23 C2 C3 N2 -1.2(7) . . . .
C1 C2 C3 N2 -180.0(4) . . . .
C23 C2 C3 C20 178.2(5) . . . .
C1 C2 C3 C20 -0.6(7) . . . .
C3 N2 C4 C19 -0.1(7) . . . .
C3 N2 C4 C5 -178.9(4) . . . .
N2 C4 C5 C6 -0.3(7) . . . .
C19 C4 C5 C6 -179.1(5) . . . .
N2 C4 C5 C10 179.2(4) . . . .
C19 C4 C5 C10 0.5(7) . . . .
C10 C5 C6 C7 -1.2(7) . . . .
C4 C5 C6 C7 178.4(5) . . . .
C5 C6 C7 C8 1.4(8) . . . .
C6 C7 C8 C9 -0.1(8) . . . .
C7 C8 C9 C10 -1.4(8) . . . .
C7 C8 C9 C11 179.3(5) . . . .
C6 C5 C10 C14 -179.1(5) . . . .
C4 C5 C10 C14 1.3(7) . . . .
C6 C5 C10 C9 -0.3(7) . . . .
C4 C5 C10 C9 -179.9(4) . . . .
C8 C9 C10 C5 1.6(7) . . . .
C11 C9 C10 C5 -179.1(4) . . . .
C8 C9 C10 C14 -179.5(5) . . . .
C11 C9 C10 C14 -0.3(7) . . . .
C8 C9 C11 C12 178.6(5) . . . .
C10 C9 C11 C12 -0.7(7) . . . .
C9 C11 C12 C13 1.2(8) . . . .
C11 C12 C13 C15 179.5(5) . . . .
C11 C12 C13 C14 -0.8(8) . . . .
C5 C10 C14 C18 -1.4(7) . . . .
C9 C10 C14 C18 179.8(4) . . . .
C5 C10 C14 C13 179.5(5) . . . .
C9 C10 C14 C13 0.7(7) . . . .
C15 C13 C14 C10 179.6(5) . . . .
C12 C13 C14 C10 -0.2(7) . . . .
C15 C13 C14 C18 0.4(7) . . . .
C12 C13 C14 C18 -179.3(4) . . . .
C12 C13 C15 C16 -179.6(5) . . . .
C14 C13 C15 C16 0.7(8) . . . .
C13 C15 C16 C17 -1.3(8) . . . .
C15 C16 C17 C18 0.9(8) . . . .
C16 C17 C18 C14 0.2(8) . . . .
C16 C17 C18 C19 -179.5(5) . . . .
C10 C14 C18 C17 180.0(5) . . . .
C13 C14 C18 C17 -0.9(7) . . . .
C10 C14 C18 C19 -0.2(7) . . . .
C13 C14 C18 C19 178.9(4) . . . .
C20 N3 C19 C4 -0.1(7) . . . .
C20 N3 C19 C18 -179.9(4) . . . .
N2 C4 C19 N3 -0.6(7) . . . .
C5 C4 C19 N3 178.1(4) . . . .
N2 C4 C19 C18 179.2(4) . . . .
C5 C4 C19 C18 -2.1(7) . . . .
C17 C18 C19 N3 1.5(7) . . . .
C14 C18 C19 N3 -178.2(4) . . . .
C17 C18 C19 C4 -178.3(5) . . . .
C14 C18 C19 C4 2.0(7) . . . .
C19 N3 C20 C21 -177.9(4) . . . .
C19 N3 C20 C3 1.5(7) . . . .
N2 C3 C20 N3 -2.2(7) . . . .
C2 C3 C20 N3 178.4(4) . . . .
N2 C3 C20 C21 177.2(4) . . . .
C2 C3 C20 C21 -2.3(7) . . . .
N3 C20 C21 C25 3.8(7) . . . .
C3 C20 C21 C25 -175.6(5) . . . .
N3 C20 C21 C22 -177.6(4) . . . .
C3 C20 C21 C22 3.1(7) . . . .
S1 N4 C22 C21 -177.5(4) . . . .
S1 N4 C22 C1 1.6(5) . . . .
C20 C21 C22 N4 177.9(5) . . . .
C25 C21 C22 N4 -3.4(8) . . . .
C20 C21 C22 C1 -1.2(7) . . . .
C25 C21 C22 C1 177.5(5) . . . .
N1 C1 C22 N4 -1.5(6) . . . .
C2 C1 C22 N4 179.2(4) . . . .
N1 C1 C22 C21 177.7(4) . . . .
C2 C1 C22 C21 -1.6(7) . . . .
C3 C2 C23 C24 -155(10) . . . .
C1 C2 C23 C24 23(11) . . . .
C2 C23 C24 Si1 43(14) . . . .
C30 Si1 C24 C23 -147(5) . . . .
C33 Si1 C24 C23 91(5) . . . .
C27 Si1 C24 C23 -28(5) . . . .
C20 C21 C25 C26 158(8) . . . .
C22 C21 C25 C26 -21(9) . . . .
C21 C25 C26 Si2 -41(11) . . . .
C36 Si2 C26 C25 -119(3) . . . .
C39 Si2 C26 C25 122(3) . . . .
C42 Si2 C26 C25 -3(3) . . . .
C24 Si1 C27 C28 48.8(5) . . . .
C30 Si1 C27 C28 166.9(4) . . . .
C33 Si1 C27 C28 -68.0(5) . . . .
C24 Si1 C27 C29 173.8(4) . . . .
C30 Si1 C27 C29 -68.1(5) . . . .
C33 Si1 C27 C29 57.0(5) . . . .
C24 Si1 C30 C32 61.0(5) . . . .
C33 Si1 C30 C32 -179.9(4) . . . .
C27 Si1 C30 C32 -54.6(5) . . . .
C24 Si1 C30 C31 -63.8(4) . . . .
C33 Si1 C30 C31 55.3(4) . . . .
C27 Si1 C30 C31 -179.4(4) . . . .
C24 Si1 C33 C34 34.7(5) . . . .
C30 Si1 C33 C34 -85.4(4) . . . .
C27 Si1 C33 C34 150.0(4) . . . .
C24 Si1 C33 C35 160.4(4) . . . .
C30 Si1 C33 C35 40.2(5) . . . .
C27 Si1 C33 C35 -84.4(4) . . . .
C26 Si2 C36 C38 -65.2(5) . . . .
C39 Si2 C36 C38 51.7(5) . . . .
C42 Si2 C36 C38 -178.3(5) . . . .
C26 Si2 C36 C37 59.2(5) . . . .
C39 Si2 C36 C37 176.1(4) . . . .
C42 Si2 C36 C37 -53.9(5) . . . .
C26 Si2 C39 C41 -57.8(5) . . . .
C36 Si2 C39 C41 -176.3(4) . . . .
C42 Si2 C39 C41 58.1(5) . . . .
C26 Si2 C39 C40 173.9(4) . . . .
C36 Si2 C39 C40 55.4(5) . . . .
C42 Si2 C39 C40 -70.2(5) . . . .
C26 Si2 C42 C43 -172.4(4) . . . .
C36 Si2 C42 C43 -55.9(5) . . . .
C39 Si2 C42 C43 70.2(5) . . . .
C26 Si2 C42 C44 59.7(4) . . . .
C36 Si2 C42 C44 176.2(4) . . . .
C39 Si2 C42 C44 -57.7(5) . . . .
