#------------------------------------------------------------------------------
#$Date: 2019-11-25 09:25:48 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/00/4130009.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_4130009
loop_
_publ_author_name
'Endres, Alexander H.'
'Schaffroth, Manuel'
'Paulus, Fabian'
'Reiss, Hilmar'
'Wadepohl, Hubert'
'Rominger, Frank'
'Krämer, Roland'
'Bunz, Uwe H. F.'
_publ_section_title
;
 Coronene-Containing N-Heteroarenes: 13 Rings in a Row.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1792
_journal_page_last               1795
_journal_paper_doi               10.1021/jacs.5b12642
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C140 H158 N10 O4 Si4'
_chemical_formula_weight         2157.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.298(6)
_cell_angle_beta                 93.114(6)
_cell_angle_gamma                100.111(7)
_cell_formula_units_Z            1
_cell_length_a                   10.949(3)
_cell_length_b                   14.788(4)
_cell_length_c                   19.821(5)
_cell_measurement_reflns_used    845
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.40
_cell_measurement_theta_min      2.23
_cell_volume                     3131.5(14)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.1811
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6267
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        18.162
_diffrn_reflns_theta_max         18.162
_diffrn_reflns_theta_min         1.036
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         3965
_refine_ls_number_restraints     3150
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.2401
_refine_ls_R_factor_gt           0.1219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1380P)²+18.1092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2765
_refine_ls_wR_factor_ref         0.3418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1720
_reflns_number_total             3965
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b12642_si_003.cif
_cod_data_source_block           mas17
_cod_original_cell_volume        3131.8(14)
_cod_database_code               4130009
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.3759(16) 0.9815(11) 0.3685(8) 0.023(4) Uani 1 1 d . U . . .
C12 C 0.4357(16) 0.9905(10) 0.4334(8) 0.022(4) Uani 1 1 d . U . . .
C13 C 0.4811(15) 0.9126(10) 0.4572(7) 0.019(4) Uani 1 1 d . U . . .
C14 C 0.5445(15) 0.9232(10) 0.5229(7) 0.017(4) Uani 1 1 d . U . . .
C15 C 0.5888(16) 0.8480(10) 0.5474(8) 0.021(4) Uani 1 1 d . U . . .
C16 C 0.5733(17) 0.7615(10) 0.5022(7) 0.030(5) Uani 1 1 d D U . . .
N17 N 0.6235(13) 0.6939(8) 0.5262(5) 0.023(4) Uani 1 1 d D U . . .
C18 C 0.6123(16) 0.6135(9) 0.4825(7) 0.025(4) Uani 1 1 d D U . . .
N19 N 0.6640(13) 0.5458(8) 0.5048(6) 0.031(4) Uani 1 1 d D U . . .
C20 C 0.6545(16) 0.4660(9) 0.4621(7) 0.029(4) Uani 1 1 d D U . . .
C21 C 0.7130(16) 0.3948(9) 0.4841(7) 0.029(4) Uani 1 1 d D U . . .
C22 C 0.6972(16) 0.3103(9) 0.4389(7) 0.030(4) Uani 1 1 d D U . . .
C23 C 0.7469(16) 0.2351(9) 0.4614(7) 0.037(5) Uani 1 1 d D U . . .
H23 H 0.7885 0.2419 0.5054 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7350(16) 0.1520(9) 0.4195(7) 0.029(4) Uani 1 1 d D U . . .
C25 C 0.7794(17) 0.0741(10) 0.4429(8) 0.046(5) Uani 1 1 d D U . . .
H25 H 0.8205 0.0797 0.4870 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7626(19) -0.0079(11) 0.4016(8) 0.055(6) Uani 1 1 d D U . . .
H26 H 0.7905 -0.0595 0.4178 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7047(19) -0.0176(11) 0.3355(9) 0.055(6) Uani 1 1 d D U . . .
H27 H 0.6961 -0.0752 0.3077 0.066 Uiso 1 1 calc R U . . .
C28 C 0.6605(18) 0.0538(10) 0.3100(8) 0.050(5) Uani 1 1 d D U . . .
H28 H 0.6202 0.0455 0.2655 0.060 Uiso 1 1 calc R U . . .
C29 C 0.6760(17) 0.1421(9) 0.3520(7) 0.034(5) Uani 1 1 d D U . . .
C30 C 0.6300(17) 0.2155(10) 0.3284(7) 0.037(5) Uani 1 1 d D U . . .
H30 H 0.5922 0.2086 0.2834 0.044 Uiso 1 1 calc R U . . .
C31 C 0.6388(17) 0.3013(10) 0.3709(7) 0.034(5) Uani 1 1 d D U . . .
C32 C 0.5927(17) 0.3766(10) 0.3467(8) 0.036(5) Uani 1 1 d D U . . .
C33 C 0.5962(16) 0.4583(9) 0.3942(7) 0.032(5) Uani 1 1 d D U . . .
N34 N 0.5437(13) 0.5274(8) 0.3718(6) 0.035(4) Uani 1 1 d D U . . .
C35 C 0.5529(17) 0.6037(10) 0.4156(7) 0.034(5) Uani 1 1 d D U . . .
N36 N 0.5007(13) 0.6732(8) 0.3933(6) 0.030(4) Uani 1 1 d D U . . .
C37 C 0.5135(16) 0.7513(10) 0.4366(7) 0.025(4) Uani 1 1 d D U . . .
C38 C 0.4600(16) 0.8288(10) 0.4142(8) 0.024(4) Uani 1 1 d . U . . .
C39 C 0.3954(16) 0.8208(11) 0.3510(8) 0.028(5) Uani 1 1 d . U . . .
H39 H 0.3794 0.7627 0.3234 0.034 Uiso 1 1 calc R U . . .
C40 C 0.3539(15) 0.8950(10) 0.3274(7) 0.018(4) Uani 1 1 d . U . . .
O41 O 0.2618(12) 0.8110(7) 0.2238(5) 0.048(4) Uani 1 1 d . U . . .
C41 C 0.2896(17) 0.8835(12) 0.2593(8) 0.032(5) Uani 1 1 d . U . . .
N42 N 0.2654(14) 0.9642(9) 0.2344(7) 0.035(4) Uani 1 1 d . U . . .
O43 O 0.2627(13) 1.1196(8) 0.2471(5) 0.051(4) Uani 1 1 d . U . . .
C43 C 0.2872(18) 1.0538(12) 0.2733(8) 0.037(5) Uani 1 1 d . U . . .
C44 C 0.3367(16) 1.0583(10) 0.3442(8) 0.025(4) Uani 1 1 d . U . . .
C45 C 0.3539(15) 1.1417(10) 0.3863(8) 0.023(5) Uani 1 1 d . U . . .
H45 H 0.3263 1.1932 0.3698 0.027 Uiso 1 1 calc R U . . .
Si1 Si 0.9631(5) 0.4525(3) 0.6708(3) 0.0425(17) Uani 1 1 d D U . . .
Si2 Si 0.4733(6) 0.3841(4) 0.1303(3) 0.066(2) Uani 1 1 d D U . . .
C1 C 0.7787(16) 0.4075(10) 0.5485(8) 0.024(4) Uani 1 1 d D U . . .
C2 C 0.8439(15) 0.4211(10) 0.6007(8) 0.031(4) Uani 1 1 d D U . . .
C3 C 0.5468(17) 0.3743(11) 0.2777(8) 0.037(5) Uani 1 1 d D U . . .
C4 C 0.5188(17) 0.3732(10) 0.2189(8) 0.048(5) Uani 1 1 d D U . . .
C51 C 1.0936(16) 0.3922(11) 0.6474(11) 0.054(5) Uani 0.744(17) 1 d D U P A 1
H51A H 1.1045 0.3961 0.5985 0.065 Uiso 0.744(17) 1 calc R U P A 1
H51B H 1.1705 0.4275 0.6730 0.065 Uiso 0.744(17) 1 calc R U P A 1
C52 C 1.0843(18) 0.2908(13) 0.6591(12) 0.058(6) Uani 0.744(17) 1 d D U P A 1
H52 H 1.0646 0.2861 0.7074 0.069 Uiso 0.744(17) 1 calc R U P A 1
C53 C 1.204(2) 0.2573(15) 0.6498(13) 0.070(9) Uani 0.744(17) 1 d D U P A 1
H53A H 1.2703 0.2975 0.6797 0.105 Uiso 0.744(17) 1 calc R U P A 1
H53B H 1.1952 0.1938 0.6612 0.105 Uiso 0.744(17) 1 calc R U P A 1
H53C H 1.2238 0.2586 0.6023 0.105 Uiso 0.744(17) 1 calc R U P A 1
C54 C 0.979(2) 0.2319(15) 0.6145(14) 0.067(9) Uani 0.744(17) 1 d D U P A 1
H54A H 0.9020 0.2560 0.6220 0.100 Uiso 0.744(17) 1 calc R U P A 1
H54B H 0.9967 0.2330 0.5667 0.100 Uiso 0.744(17) 1 calc R U P A 1
H54C H 0.9680 0.1681 0.6256 0.100 Uiso 0.744(17) 1 calc R U P A 1
C55 C 0.8960(15) 0.4202(11) 0.7502(6) 0.054(5) Uani 1 1 d D U . . .
H55A H 0.8169 0.4437 0.7524 0.065 Uiso 1 1 calc R U . . .
H55B H 0.8740 0.3518 0.7449 0.065 Uiso 1 1 calc R U . . .
C56 C 0.9679(19) 0.4500(19) 0.8198(8) 0.118(8) Uani 1 1 d D U . . .
H56 H 0.9715 0.5184 0.8271 0.141 Uiso 1 1 calc R U . . .
C57 C 0.898(2) 0.416(2) 0.8772(9) 0.175(13) Uani 1 1 d D U . . .
H57A H 0.8117 0.4238 0.8709 0.263 Uiso 1 1 calc R U . . .
H57B H 0.9011 0.3501 0.8782 0.263 Uiso 1 1 calc R U . . .
H57C H 0.9366 0.4511 0.9202 0.263 Uiso 1 1 calc R U . . .
C58 C 1.0971(19) 0.440(2) 0.8254(10) 0.149(12) Uani 1 1 d D U . . .
H58A H 1.1385 0.4638 0.7866 0.224 Uiso 1 1 calc R U . . .
H58B H 1.1380 0.4760 0.8678 0.224 Uiso 1 1 calc R U . . .
H58C H 1.1025 0.3751 0.8258 0.224 Uiso 1 1 calc R U . . .
C59 C 1.0190(14) 0.5800(8) 0.6732(9) 0.056(5) Uani 1 1 d D U . . .
H59A H 1.1041 0.5940 0.6959 0.068 Uiso 0.49(3) 1 calc R U P B 1
H59B H 1.0270 0.5927 0.6255 0.068 Uiso 0.49(3) 1 calc R U P B 1
H59C H 1.0569 0.6043 0.7196 0.068 Uiso 0.51(3) 1 calc R U P B 2
H59D H 1.0856 0.5896 0.6415 0.068 Uiso 0.51(3) 1 calc R U P B 2
C60 C 0.947(3) 0.6506(16) 0.7066(18) 0.068(9) Uani 0.49(3) 1 d D U P B 1
H60 H 0.9386 0.6388 0.7550 0.081 Uiso 0.49(3) 1 calc R U P B 1
C61 C 1.017(4) 0.7472(16) 0.707(3) 0.082(13) Uani 0.49(3) 1 d D U P B 1
H61A H 1.1005 0.7528 0.7297 0.123 Uiso 0.49(3) 1 calc R U P B 1
H61B H 1.0251 0.7609 0.6598 0.123 Uiso 0.49(3) 1 calc R U P B 1
H61C H 0.9725 0.7909 0.7310 0.123 Uiso 0.49(3) 1 calc R U P B 1
C62 C 0.819(3) 0.639(3) 0.672(2) 0.078(14) Uani 0.49(3) 1 d D U P B 1
H62A H 0.7756 0.5748 0.6727 0.116 Uiso 0.49(3) 1 calc R U P B 1
H62B H 0.7725 0.6814 0.6959 0.116 Uiso 0.49(3) 1 calc R U P B 1
H62C H 0.8252 0.6514 0.6247 0.116 Uiso 0.49(3) 1 calc R U P B 1
C71 C 0.566(2) 0.3124(18) 0.0770(13) 0.066(7) Uani 0.498(12) 1 d D U P C 1
H71A H 0.5423 0.2470 0.0854 0.079 Uiso 0.498(12) 1 calc R U P C 1
H71B H 0.5435 0.3157 0.0284 0.079 Uiso 0.498(12) 1 calc R U P C 1
C72 C 0.707(2) 0.341(2) 0.0904(16) 0.077(9) Uani 0.498(12) 1 d D U P C 1
H72 H 0.7196 0.4061 0.1139 0.092 Uiso 0.498(12) 1 calc R U P C 1
C73 C 0.761(4) 0.288(4) 0.140(2) 0.090(14) Uani 0.498(12) 1 d D U P C 1
H73A H 0.7107 0.2857 0.1796 0.135 Uiso 0.498(12) 1 calc R U P C 1
H73B H 0.7610 0.2255 0.1187 0.135 Uiso 0.498(12) 1 calc R U P C 1
H73C H 0.8464 0.3191 0.1551 0.135 Uiso 0.498(12) 1 calc R U P C 1
C74 C 0.777(3) 0.349(3) 0.029(2) 0.099(14) Uani 0.498(12) 1 d D U P C 1
H74A H 0.7370 0.3848 -0.0018 0.149 Uiso 0.498(12) 1 calc R U P C 1
H74B H 0.8626 0.3809 0.0421 0.149 Uiso 0.498(12) 1 calc R U P C 1
H74C H 0.7773 0.2873 0.0058 0.149 Uiso 0.498(12) 1 calc R U P C 1
C75 C 0.3054(16) 0.346(2) 0.1171(17) 0.106(8) Uani 0.498(12) 1 d D U P C 1
H75A H 0.2770 0.3478 0.1637 0.127 Uiso 0.498(12) 1 calc R U P C 1
H75B H 0.2756 0.3971 0.0972 0.127 Uiso 0.498(12) 1 calc R U P C 1
C76 C 0.226(3) 0.261(3) 0.080(2) 0.148(11) Uani 0.498(12) 1 d D U P C 1
H76 H 0.2237 0.2126 0.1114 0.178 Uiso 0.498(12) 1 calc R U P C 1
C77 C 0.093(3) 0.272(4) 0.067(3) 0.178(17) Uani 0.498(12) 1 d D U P C 1
H77A H 0.0634 0.2984 0.1086 0.267 Uiso 0.498(12) 1 calc R U P C 1
H77B H 0.0879 0.3123 0.0312 0.267 Uiso 0.498(12) 1 calc R U P C 1
H77C H 0.0417 0.2107 0.0515 0.267 Uiso 0.498(12) 1 calc R U P C 1
C78 C 0.272(4) 0.220(4) 0.016(2) 0.175(17) Uani 0.498(12) 1 d D U P C 1
H78A H 0.2118 0.1650 -0.0037 0.262 Uiso 0.498(12) 1 calc R U P C 1
H78B H 0.2810 0.2655 -0.0166 0.262 Uiso 0.498(12) 1 calc R U P C 1
H78C H 0.3524 0.2026 0.0264 0.262 Uiso 0.498(12) 1 calc R U P C 1
C79 C 0.526(3) 0.5087(11) 0.1192(13) 0.081(7) Uani 0.498(12) 1 d D U P C 1
H79A H 0.6048 0.5128 0.0963 0.097 Uiso 0.498(12) 1 calc R U P C 1
H79B H 0.4639 0.5255 0.0871 0.097 Uiso 0.498(12) 1 calc R U P C 1
C80 C 0.549(4) 0.5836(17) 0.1802(17) 0.088(9) Uani 0.498(12) 1 d D U P C 1
H80 H 0.6039 0.5632 0.2152 0.105 Uiso 0.498(12) 1 calc R U P C 1
C81 C 0.614(4) 0.6753(19) 0.163(2) 0.130(14) Uani 0.498(12) 1 d D U P C 1
H81A H 0.6921 0.6680 0.1434 0.194 Uiso 0.498(12) 1 calc R U P C 1
H81B H 0.5605 0.6986 0.1305 0.194 Uiso 0.498(12) 1 calc R U P C 1
H81C H 0.6314 0.7193 0.2048 0.194 Uiso 0.498(12) 1 calc R U P C 1
C82 C 0.429(4) 0.591(3) 0.211(2) 0.098(12) Uani 0.498(12) 1 d D U P C 1
H82A H 0.3887 0.5300 0.2211 0.147 Uiso 0.498(12) 1 calc R U P C 1
H82B H 0.4447 0.6343 0.2526 0.147 Uiso 0.498(12) 1 calc R U P C 1
H82C H 0.3737 0.6136 0.1783 0.147 Uiso 0.498(12) 1 calc R U P C 1
C91 C 0.2230(13) 0.9570(10) 0.1619(9) 0.036(4) Uani 1 1 d D U . . .
C92 C 0.3144(17) 0.9574(10) 0.1160(8) 0.041(4) Uani 1 1 d D U . . .
C93 C 0.2750(19) 0.9470(12) 0.0474(8) 0.057(5) Uani 1 1 d D U . . .
H93 H 0.3333 0.9447 0.0138 0.068 Uiso 1 1 calc R U . . .
C94 C 0.1521(15) 0.9402(12) 0.0288(10) 0.053(5) Uani 1 1 d D U . . .
H94 H 0.1277 0.9359 -0.0183 0.064 Uiso 1 1 calc R U . . .
C95 C 0.0612(19) 0.9392(12) 0.0736(8) 0.056(5) Uani 1 1 d D U . . .
H95 H -0.0240 0.9313 0.0579 0.067 Uiso 1 1 calc R U . . .
C96 C 0.0978(18) 0.9500(11) 0.1430(8) 0.043(4) Uani 1 1 d D U . . .
C97 C 0.4482(17) 0.9650(11) 0.1372(9) 0.056(5) Uani 1 1 d D U . . .
H97 H 0.4550 0.9599 0.1871 0.068 Uiso 1 1 calc R U . . .
C99 C 0.0005(18) 0.9488(12) 0.1929(9) 0.065(5) Uani 1 1 d D U . . .
H99 H 0.0440 0.9579 0.2395 0.078 Uiso 1 1 calc R U . . .
C971 C 0.512(2) 0.8912(14) 0.1018(10) 0.093(7) Uani 1 1 d D U . . .
H97A H 0.5998 0.9020 0.1191 0.139 Uiso 1 1 calc R U . . .
H97B H 0.4710 0.8299 0.1109 0.139 Uiso 1 1 calc R U . . .
H97C H 0.5071 0.8944 0.0526 0.139 Uiso 1 1 calc R U . . .
C972 C 0.5226(19) 1.0604(12) 0.1263(9) 0.078(6) Uani 1 1 d D U . . .
H97D H 0.6105 1.0637 0.1407 0.116 Uiso 1 1 calc R U . . .
H97E H 0.5143 1.0688 0.0781 0.116 Uiso 1 1 calc R U . . .
H97F H 0.4902 1.1091 0.1534 0.116 Uiso 1 1 calc R U . . .
C991 C -0.095(2) 0.8593(14) 0.1872(12) 0.111(8) Uani 1 1 d D U . . .
H99A H -0.1549 0.8648 0.2218 0.166 Uiso 1 1 calc R U . . .
H99B H -0.1391 0.8480 0.1418 0.166 Uiso 1 1 calc R U . . .
H99C H -0.0526 0.8076 0.1943 0.166 Uiso 1 1 calc R U . . .
C992 C -0.072(2) 1.0283(14) 0.1882(11) 0.109(8) Uani 1 1 d D U . . .
H99D H -0.1347 1.0252 0.2216 0.164 Uiso 1 1 calc R U . . .
H99E H -0.0142 1.0876 0.1975 0.164 Uiso 1 1 calc R U . . .
H99F H -0.1129 1.0228 0.1423 0.164 Uiso 1 1 calc R U . . .
C60B C 0.921(3) 0.6386(17) 0.6550(17) 0.061(8) Uani 0.51(3) 1 d D U P B 2
H60B H 0.8810 0.6105 0.6091 0.073 Uiso 0.51(3) 1 calc R U P B 2
C61B C 0.974(4) 0.7371(19) 0.649(3) 0.087(13) Uani 0.51(3) 1 d D U P B 2
H61D H 1.0392 0.7396 0.6167 0.130 Uiso 0.51(3) 1 calc R U P B 2
H61E H 0.9075 0.7674 0.6314 0.130 Uiso 0.51(3) 1 calc R U P B 2
H61F H 1.0085 0.7689 0.6932 0.130 Uiso 0.51(3) 1 calc R U P B 2
C62B C 0.820(3) 0.631(3) 0.703(2) 0.092(14) Uani 0.51(3) 1 d D U P B 2
H62D H 0.7875 0.5655 0.7063 0.137 Uiso 0.51(3) 1 calc R U P B 2
H62E H 0.8535 0.6619 0.7483 0.137 Uiso 0.51(3) 1 calc R U P B 2
H62F H 0.7526 0.6604 0.6865 0.137 Uiso 0.51(3) 1 calc R U P B 2
C71B C 0.608(2) 0.3820(19) 0.0786(13) 0.076(7) Uani 0.502(12) 1 d D U P C 2
H71C H 0.5849 0.4030 0.0347 0.091 Uiso 0.502(12) 1 calc R U P C 2
H71D H 0.6760 0.4304 0.1016 0.091 Uiso 0.502(12) 1 calc R U P C 2
C72B C 0.664(3) 0.297(2) 0.0613(15) 0.078(9) Uani 0.502(12) 1 d D U P C 2
H72B H 0.5919 0.2456 0.0483 0.094 Uiso 0.502(12) 1 calc R U P C 2
C73B C 0.733(5) 0.270(4) 0.120(2) 0.085(14) Uani 0.502(12) 1 d D U P C 2
H73D H 0.6809 0.2689 0.1593 0.128 Uiso 0.502(12) 1 calc R U P C 2
H73E H 0.7518 0.2080 0.1084 0.128 Uiso 0.502(12) 1 calc R U P C 2
H73F H 0.8102 0.3144 0.1326 0.128 Uiso 0.502(12) 1 calc R U P C 2
C74B C 0.739(4) 0.300(3) 0.0006(18) 0.085(13) Uani 0.502(12) 1 d D U P C 2
H74D H 0.6913 0.3181 -0.0372 0.128 Uiso 0.502(12) 1 calc R U P C 2
H74E H 0.8166 0.3447 0.0118 0.128 Uiso 0.502(12) 1 calc R U P C 2
H74F H 0.7582 0.2384 -0.0125 0.128 Uiso 0.502(12) 1 calc R U P C 2
C75B C 0.341(2) 0.2876(17) 0.1089(17) 0.106(8) Uani 0.502(12) 1 d D U P C 2
H75C H 0.3671 0.2453 0.0725 0.127 Uiso 0.502(12) 1 calc R U P C 2
H75D H 0.3335 0.2539 0.1494 0.127 Uiso 0.502(12) 1 calc R U P C 2
C76B C 0.211(2) 0.298(3) 0.087(2) 0.131(10) Uani 0.502(12) 1 d D U P C 2
H76B H 0.1891 0.3458 0.1209 0.158 Uiso 0.502(12) 1 calc R U P C 2
C77B C 0.117(3) 0.212(3) 0.090(3) 0.164(16) Uani 0.502(12) 1 d D U P C 2
H77D H 0.1265 0.1908 0.1347 0.246 Uiso 0.502(12) 1 calc R U P C 2
H77E H 0.0332 0.2258 0.0827 0.246 Uiso 0.502(12) 1 calc R U P C 2
H77F H 0.1293 0.1636 0.0544 0.246 Uiso 0.502(12) 1 calc R U P C 2
C78B C 0.203(5) 0.334(3) 0.020(2) 0.171(16) Uani 0.502(12) 1 d D U P C 2
H78D H 0.2666 0.3902 0.0209 0.257 Uiso 0.502(12) 1 calc R U P C 2
H78E H 0.2166 0.2877 -0.0162 0.257 Uiso 0.502(12) 1 calc R U P C 2
H78F H 0.1204 0.3499 0.0122 0.257 Uiso 0.502(12) 1 calc R U P C 2
C79B C 0.429(3) 0.5018(12) 0.1369(15) 0.073(7) Uani 0.502(12) 1 d D U P C 2
H79C H 0.3980 0.5122 0.0911 0.088 Uiso 0.502(12) 1 calc R U P C 2
H79D H 0.3596 0.5016 0.1668 0.088 Uiso 0.502(12) 1 calc R U P C 2
C80B C 0.533(3) 0.5839(16) 0.1644(16) 0.078(8) Uani 0.502(12) 1 d D U P C 2
H80B H 0.5934 0.5612 0.1948 0.094 Uiso 0.502(12) 1 calc R U P C 2
C81B C 0.601(4) 0.625(3) 0.108(2) 0.106(13) Uani 0.502(12) 1 d D U P C 2
H81D H 0.6342 0.5763 0.0806 0.159 Uiso 0.502(12) 1 calc R U P C 2
H81E H 0.5437 0.6502 0.0786 0.159 Uiso 0.502(12) 1 calc R U P C 2
H81F H 0.6697 0.6741 0.1271 0.159 Uiso 0.502(12) 1 calc R U P C 2
C82B C 0.483(4) 0.659(2) 0.2048(19) 0.101(13) Uani 0.502(12) 1 d D U P C 2
H82D H 0.4380 0.6343 0.2420 0.152 Uiso 0.502(12) 1 calc R U P C 2
H82E H 0.5523 0.7086 0.2237 0.152 Uiso 0.502(12) 1 calc R U P C 2
H82F H 0.4264 0.6847 0.1751 0.152 Uiso 0.502(12) 1 calc R U P C 2
C51B C 1.084(3) 0.384(2) 0.643(2) 0.051(7) Uani 0.256(17) 1 d D U P A 2
H51C H 1.1370 0.4195 0.6126 0.061 Uiso 0.256(17) 1 calc R U P A 2
H51D H 1.1379 0.3793 0.6839 0.061 Uiso 0.256(17) 1 calc R U P A 2
C52B C 1.040(5) 0.286(2) 0.607(2) 0.059(10) Uani 0.256(17) 1 d D U P A 2
H52B H 0.9657 0.2907 0.5765 0.071 Uiso 0.256(17) 1 calc R U P A 2
C53B C 1.125(6) 0.249(3) 0.560(3) 0.070(16) Uani 0.256(17) 1 d D U P A 2
H53D H 1.1550 0.2947 0.5298 0.105 Uiso 0.256(17) 1 calc R U P A 2
H53E H 1.1959 0.2345 0.5865 0.105 Uiso 0.256(17) 1 calc R U P A 2
H53F H 1.0805 0.1920 0.5327 0.105 Uiso 0.256(17) 1 calc R U P A 2
C54B C 0.991(8) 0.219(3) 0.654(3) 0.077(17) Uani 0.256(17) 1 d D U P A 2
H54D H 0.9351 0.2468 0.6840 0.115 Uiso 0.256(17) 1 calc R U P A 2
H54E H 0.9447 0.1623 0.6279 0.115 Uiso 0.256(17) 1 calc R U P A 2
H54F H 1.0602 0.2048 0.6818 0.115 Uiso 0.256(17) 1 calc R U P A 2
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'
O O 0.0106 0.0060 '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'
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
C12 C11 C44 119.9(14) . .
C12 C11 C40 120.0(14) . .
C44 C11 C40 120.1(14) . .
C11 C12 C14 121.1(14) . 2_676
C11 C12 C13 119.9(14) . .
C14 C12 C13 119.0(13) 2_676 .
C38 C13 C14 122.3(13) . .
C38 C13 C12 118.3(14) . .
C14 C13 C12 119.4(13) . .
C15 C14 C13 120.5(14) . .
C15 C14 C12 118.0(14) . 2_676
C13 C14 C12 121.6(13) . 2_676
C45 C15 C14 119.8(14) 2_676 .
C45 C15 C16 122.2(13) 2_676 .
C14 C15 C16 118.0(14) . .
N17 C16 C37 122.4(12) . .
N17 C16 C15 115.8(13) . .
C37 C16 C15 121.7(12) . .
C16 N17 C18 115.6(11) . .
N19 C18 N17 116.8(12) . .
N19 C18 C35 121.3(10) . .
N17 C18 C35 121.9(10) . .
C18 N19 C20 117.6(12) . .
N19 C20 C21 118.2(13) . .
N19 C20 C33 120.1(10) . .
C21 C20 C33 121.4(11) . .
C1 C21 C20 120.2(13) . .
C1 C21 C22 123.0(13) . .
C20 C21 C22 116.7(13) . .
C23 C22 C21 118.2(13) . .
C23 C22 C31 119.6(11) . .
C21 C22 C31 122.1(11) . .
C24 C23 C22 120.6(13) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C29 120.1(11) . .
C23 C24 C25 121.1(14) . .
C29 C24 C25 118.8(11) . .
C26 C25 C24 120.0(14) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 121.2(14) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C28 C27 C26 121.9(14) . .
C28 C27 H27 119.1 . .
C26 C27 H27 119.1 . .
C27 C28 C29 118.9(14) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
C30 C29 C24 120.2(11) . .
C30 C29 C28 120.5(14) . .
C24 C29 C28 119.3(11) . .
C29 C30 C31 120.9(13) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C32 C31 C30 120.9(13) . .
C32 C31 C22 120.5(11) . .
C30 C31 C22 118.6(11) . .
C31 C32 C3 122.4(13) . .
C31 C32 C33 117.6(13) . .
C3 C32 C33 120.0(13) . .
N34 C33 C32 117.1(12) . .
N34 C33 C20 122.0(10) . .
C32 C33 C20 120.9(11) . .
C35 N34 C33 115.9(11) . .
N34 C35 N36 116.1(12) . .
N34 C35 C18 123.1(11) . .
N36 C35 C18 120.8(10) . .
C37 N36 C35 116.2(11) . .
N36 C37 C16 122.9(12) . .
N36 C37 C38 118.0(13) . .
C16 C37 C38 119.0(12) . .
C39 C38 C13 120.5(14) . .
C39 C38 C37 121.3(14) . .
C13 C38 C37 118.2(14) . .
C40 C39 C38 121.7(15) . .
C40 C39 H39 119.2 . .
C38 C39 H39 119.2 . .
C39 C40 C11 119.5(14) . .
C39 C40 C41 119.4(14) . .
C11 C40 C41 121.1(14) . .
O41 C41 N42 119.3(15) . .
O41 C41 C40 124.1(15) . .
N42 C41 C40 116.6(15) . .
C41 N42 C43 124.4(14) . .
C41 N42 C91 117.3(13) . .
C43 N42 C91 118.1(13) . .
O43 C43 N42 119.5(15) . .
O43 C43 C44 124.4(15) . .
N42 C43 C44 116.0(14) . .
C45 C44 C11 119.5(14) . .
C45 C44 C43 119.4(14) . .
C11 C44 C43 120.9(14) . .
C44 C45 C15 121.8(14) . 2_676
C44 C45 H45 119.1 . .
C15 C45 H45 119.1 2_676 .
C2 Si1 C55 109.4(7) . .
C2 Si1 C51 106.7(8) . .
C55 Si1 C51 113.2(8) . .
C2 Si1 C59 105.7(7) . .
C55 Si1 C59 113.1(7) . .
C51 Si1 C59 108.3(8) . .
C2 Si1 C51B 102.5(12) . .
C55 Si1 C51B 113.1(13) . .
C59 Si1 C51B 112.2(11) . .
C75 Si2 C4 107.5(12) . .
C4 Si2 C75B 102.6(11) . .
C4 Si2 C71B 109.7(11) . .
C75B Si2 C71B 116.3(12) . .
C75 Si2 C79 113.8(13) . .
C4 Si2 C79 106.1(9) . .
C75 Si2 C71 114.5(11) . .
C4 Si2 C71 105.8(10) . .
C79 Si2 C71 108.5(11) . .
C4 Si2 C79B 102.6(10) . .
C75B Si2 C79B 114.2(11) . .
C71B Si2 C79B 110.1(11) . .
C2 C1 C21 174.3(19) . .
C1 C2 Si1 169.7(16) . .
C4 C3 C32 174(2) . .
C3 C4 Si2 173.9(14) . .
C52 C51 Si1 118.7(12) . .
C52 C51 H51A 107.6 . .
Si1 C51 H51A 107.6 . .
C52 C51 H51B 107.6 . .
Si1 C51 H51B 107.6 . .
H51A C51 H51B 107.1 . .
C53 C52 C54 111.9(17) . .
C53 C52 C51 112.4(16) . .
C54 C52 C51 110.0(16) . .
C53 C52 H52 107.4 . .
C54 C52 H52 107.4 . .
C51 C52 H52 107.4 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 Si1 121.8(11) . .
C56 C55 H55A 106.9 . .
Si1 C55 H55A 106.9 . .
C56 C55 H55B 106.9 . .
Si1 C55 H55B 106.9 . .
H55A C55 H55B 106.7 . .
C58 C56 C57 112.7(18) . .
C58 C56 C55 117.5(16) . .
C57 C56 C55 113.5(15) . .
C58 C56 H56 103.7 . .
C57 C56 H56 103.7 . .
C55 C56 H56 103.7 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 Si1 121.7(14) . .
C60B C59 Si1 116.9(13) . .
C60 C59 H59A 106.9 . .
Si1 C59 H59A 106.9 . .
C60 C59 H59B 106.9 . .
Si1 C59 H59B 106.9 . .
H59A C59 H59B 106.7 . .
C60B C59 H59C 108.1 . .
Si1 C59 H59C 108.1 . .
C60B C59 H59D 108.1 . .
Si1 C59 H59D 108.1 . .
H59C C59 H59D 107.3 . .
C61 C60 C62 111(2) . .
C61 C60 C59 111(2) . .
C62 C60 C59 111(2) . .
C61 C60 H60 108.0 . .
C62 C60 H60 108.0 . .
C59 C60 H60 108.0 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C72 C71 Si2 114.7(16) . .
C72 C71 H71A 108.6 . .
Si2 C71 H71A 108.6 . .
C72 C71 H71B 108.6 . .
Si2 C71 H71B 108.6 . .
H71A C71 H71B 107.6 . .
C74 C72 C73 113(2) . .
C74 C72 C71 115(2) . .
C73 C72 C71 113(2) . .
C74 C72 H72 104.6 . .
C73 C72 H72 104.6 . .
C71 C72 H72 104.6 . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C72 C74 H74A 109.5 . .
C72 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C72 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C76 C75 Si2 132.7(19) . .
C76 C75 H75A 104.1 . .
Si2 C75 H75A 104.1 . .
C76 C75 H75B 104.0 . .
Si2 C75 H75B 104.0 . .
H75A C75 H75B 105.5 . .
C78 C76 C75 117(2) . .
C78 C76 C77 110(2) . .
C75 C76 C77 113(2) . .
C78 C76 H76 105.3 . .
C75 C76 H76 105.3 . .
C77 C76 H76 105.3 . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C76 C78 H78A 109.5 . .
C76 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C76 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C80 C79 Si2 121.0(16) . .
C80 C79 H79A 107.1 . .
Si2 C79 H79A 107.1 . .
C80 C79 H79B 107.1 . .
Si2 C79 H79B 107.1 . .
H79A C79 H79B 106.8 . .
C82 C80 C81 112(2) . .
C82 C80 C79 110(2) . .
C81 C80 C79 113(2) . .
C82 C80 H80 107.4 . .
C81 C80 H80 107.4 . .
C79 C80 H80 107.4 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C80 C82 H82A 109.5 . .
C80 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C80 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C96 C91 C92 123.8(18) . .
C96 C91 N42 119.9(14) . .
C92 C91 N42 116.3(14) . .
C93 C92 C91 116.8(17) . .
C93 C92 C97 120.1(16) . .
C91 C92 C97 123.1(15) . .
C94 C93 C92 119.4(18) . .
C94 C93 H93 120.3 . .
C92 C93 H93 120.3 . .
C93 C94 C95 124(2) . .
C93 C94 H94 117.9 . .
C95 C94 H94 117.9 . .
C94 C95 C96 117.8(18) . .
C94 C95 H95 121.1 . .
C96 C95 H95 121.1 . .
C91 C96 C95 117.9(17) . .
C91 C96 C99 123.1(16) . .
C95 C96 C99 118.9(17) . .
C92 C97 C971 115.5(14) . .
C92 C97 C972 111.0(13) . .
C971 C97 C972 107.6(16) . .
C92 C97 H97 107.5 . .
C971 C97 H97 107.5 . .
C972 C97 H97 107.5 . .
C96 C99 C991 115.2(15) . .
C96 C99 C992 111.9(14) . .
C991 C99 C992 107.2(18) . .
C96 C99 H99 107.4 . .
C991 C99 H99 107.4 . .
C992 C99 H99 107.4 . .
C97 C971 H97A 109.5 . .
C97 C971 H97B 109.5 . .
H97A C971 H97B 109.5 . .
C97 C971 H97C 109.5 . .
H97A C971 H97C 109.5 . .
H97B C971 H97C 109.5 . .
C97 C972 H97D 109.5 . .
C97 C972 H97E 109.5 . .
H97D C972 H97E 109.5 . .
C97 C972 H97F 109.5 . .
H97D C972 H97F 109.5 . .
H97E C972 H97F 109.5 . .
C99 C991 H99A 109.5 . .
C99 C991 H99B 109.5 . .
H99A C991 H99B 109.5 . .
C99 C991 H99C 109.5 . .
H99A C991 H99C 109.5 . .
H99B C991 H99C 109.5 . .
C99 C992 H99D 109.5 . .
C99 C992 H99E 109.5 . .
H99D C992 H99E 109.5 . .
C99 C992 H99F 109.5 . .
H99D C992 H99F 109.5 . .
H99E C992 H99F 109.5 . .
C61B C60B C62B 112(2) . .
C61B C60B C59 114.4(19) . .
C62B C60B C59 111(2) . .
C61B C60B H60B 106.4 . .
C62B C60B H60B 106.4 . .
C59 C60B H60B 106.4 . .
C60B C61B H61D 109.5 . .
C60B C61B H61E 109.5 . .
H61D C61B H61E 109.5 . .
C60B C61B H61F 109.5 . .
H61D C61B H61F 109.5 . .
H61E C61B H61F 109.5 . .
C60B C62B H62D 109.5 . .
C60B C62B H62E 109.5 . .
H62D C62B H62E 109.5 . .
C60B C62B H62F 109.5 . .
H62D C62B H62F 109.5 . .
H62E C62B H62F 109.5 . .
C72B C71B Si2 123.8(18) . .
C72B C71B H71C 106.4 . .
Si2 C71B H71C 106.4 . .
C72B C71B H71D 106.4 . .
Si2 C71B H71D 106.4 . .
H71C C71B H71D 106.4 . .
C73B C72B C74B 112(2) . .
C73B C72B C71B 114(2) . .
C74B C72B C71B 115(2) . .
C73B C72B H72B 105.3 . .
C74B C72B H72B 105.3 . .
C71B C72B H72B 105.3 . .
C72B C73B H73D 109.5 . .
C72B C73B H73E 109.5 . .
H73D C73B H73E 109.5 . .
C72B C73B H73F 109.5 . .
H73D C73B H73F 109.5 . .
H73E C73B H73F 109.5 . .
C72B C74B H74D 109.5 . .
C72B C74B H74E 109.5 . .
H74D C74B H74E 109.5 . .
C72B C74B H74F 109.5 . .
H74D C74B H74F 109.5 . .
H74E C74B H74F 109.5 . .
C76B C75B Si2 125.0(19) . .
C76B C75B H75C 106.1 . .
Si2 C75B H75C 106.1 . .
C76B C75B H75D 106.1 . .
Si2 C75B H75D 106.1 . .
H75C C75B H75D 106.3 . .
C78B C76B C77B 113(2) . .
C78B C76B C75B 113(2) . .
C77B C76B C75B 113(2) . .
C78B C76B H76B 105.6 . .
C77B C76B H76B 105.6 . .
C75B C76B H76B 105.6 . .
C76B C77B H77D 109.5 . .
C76B C77B H77E 109.5 . .
H77D C77B H77E 109.5 . .
C76B C77B H77F 109.5 . .
H77D C77B H77F 109.5 . .
H77E C77B H77F 109.5 . .
C76B C78B H78D 109.5 . .
C76B C78B H78E 109.5 . .
H78D C78B H78E 109.5 . .
C76B C78B H78F 109.5 . .
H78D C78B H78F 109.5 . .
H78E C78B H78F 109.5 . .
C80B C79B Si2 116.4(16) . .
C80B C79B H79C 108.2 . .
Si2 C79B H79C 108.2 . .
C80B C79B H79D 108.2 . .
Si2 C79B H79D 108.2 . .
H79C C79B H79D 107.3 . .
C82B C80B C81B 108(2) . .
C82B C80B C79B 112(2) . .
C81B C80B C79B 112(2) . .
C82B C80B H80B 108.3 . .
C81B C80B H80B 108.3 . .
C79B C80B H80B 108.3 . .
C80B C81B H81D 109.5 . .
C80B C81B H81E 109.5 . .
H81D C81B H81E 109.5 . .
C80B C81B H81F 109.5 . .
H81D C81B H81F 109.5 . .
H81E C81B H81F 109.5 . .
C80B C82B H82D 109.5 . .
C80B C82B H82E 109.5 . .
H82D C82B H82E 109.5 . .
C80B C82B H82F 109.5 . .
H82D C82B H82F 109.5 . .
H82E C82B H82F 109.5 . .
C52B C51B Si1 118.0(19) . .
C52B C51B H51C 107.8 . .
Si1 C51B H51C 107.8 . .
C52B C51B H51D 107.8 . .
Si1 C51B H51D 107.8 . .
H51C C51B H51D 107.1 . .
C53B C52B C54B 112(3) . .
C53B C52B C51B 117(2) . .
C54B C52B C51B 112(2) . .
C53B C52B H52B 104.6 . .
C54B C52B H52B 104.6 . .
C51B C52B H52B 104.6 . .
C52B C53B H53D 109.5 . .
C52B C53B H53E 109.5 . .
H53D C53B H53E 109.5 . .
C52B C53B H53F 109.5 . .
H53D C53B H53F 109.5 . .
H53E C53B H53F 109.5 . .
C52B C54B H54D 109.5 . .
C52B C54B H54E 109.5 . .
H54D C54B H54E 109.5 . .
C52B C54B H54F 109.5 . .
H54D C54B H54F 109.5 . .
H54E C54B H54F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C12 1.394(19) .
C11 C44 1.405(19) .
C11 C40 1.414(19) .
C12 C14 1.438(19) 2_676
C12 C13 1.445(18) .
C13 C38 1.400(19) .
C13 C14 1.422(18) .
C14 C15 1.410(19) .
C14 C12 1.438(19) 2_676
C15 C45 1.406(18) 2_676
C15 C16 1.458(19) .
C16 N17 1.341(14) .
C16 C37 1.403(19) .
N17 C18 1.374(14) .
C18 N19 1.337(14) .
C18 C35 1.43(2) .
N19 C20 1.359(14) .
C20 C21 1.419(16) .
C20 C33 1.44(2) .
C21 C1 1.408(19) .
C21 C22 1.433(16) .
C22 C23 1.425(16) .
C22 C31 1.44(2) .
C23 C24 1.387(16) .
C23 H23 0.9500 .
C24 C29 1.44(2) .
C24 C25 1.438(16) .
C25 C26 1.364(17) .
C25 H25 0.9500 .
C26 C27 1.41(2) .
C26 H26 0.9500 .
C27 C28 1.369(17) .
C27 H27 0.9500 .
C28 C29 1.448(16) .
C28 H28 0.9500 .
C29 C30 1.389(16) .
C30 C31 1.429(16) .
C30 H30 0.9500 .
C31 C32 1.418(16) .
C32 C3 1.426(19) .
C32 C33 1.442(16) .
C33 N34 1.360(14) .
N34 C35 1.332(14) .
C35 N36 1.363(14) .
N36 C37 1.343(14) .
C37 C38 1.474(19) .
C38 C39 1.388(19) .
C39 C40 1.376(18) .
C39 H39 0.9500 .
C40 C41 1.47(2) .
O41 C41 1.197(17) .
C41 N42 1.402(18) .
N42 C43 1.432(19) .
N42 C91 1.472(19) .
O43 C43 1.214(16) .
C43 C44 1.47(2) .
C44 C45 1.388(19) .
C45 C15 1.406(18) 2_676
C45 H45 0.9500 .
Si1 C2 1.816(16) .
Si1 C55 1.847(12) .
Si1 C51 1.867(13) .
Si1 C59 1.872(12) .
Si1 C51B 1.877(15) .
Si2 C75 1.821(15) .
Si2 C4 1.830(16) .
Si2 C75B 1.841(15) .
Si2 C71B 1.845(15) .
Si2 C79 1.873(15) .
Si2 C71 1.877(15) .
Si2 C79B 1.879(15) .
C1 C2 1.202(16) .
C3 C4 1.187(16) .
C51 C52 1.529(17) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.489(15) .
C52 C54 1.499(16) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.531(16) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C58 1.446(15) .
C56 C57 1.487(15) .
C56 H56 1.0000 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.528(18) .
C59 C60B 1.543(18) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59 H59C 0.9900 .
C59 H59D 0.9900 .
C60 C61 1.498(17) .
C60 C62 1.503(17) .
C60 H60 1.0000 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C71 C72 1.529(19) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C74 1.476(16) .
C72 C73 1.485(17) .
C72 H72 1.0000 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.490(19) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C78 1.487(18) .
C76 C77 1.504(17) .
C76 H76 1.0000 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 C80 1.525(19) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 C82 1.494(17) .
C80 C81 1.499(17) .
C80 H80 1.0000 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C91 C96 1.384(17) .
C91 C92 1.389(17) .
C92 C93 1.387(17) .
C92 C97 1.48(2) .
C93 C94 1.359(17) .
C93 H93 0.9500 .
C94 C95 1.368(17) .
C94 H94 0.9500 .
C95 C96 1.395(17) .
C95 H95 0.9500 .
C96 C99 1.49(2) .
C97 C971 1.526(16) .
C97 C972 1.543(17) .
C97 H97 1.0000 .
C99 C991 1.525(18) .
C99 C992 1.537(17) .
C99 H99 1.0000 .
C971 H97A 0.9800 .
C971 H97B 0.9800 .
C971 H97C 0.9800 .
C972 H97D 0.9800 .
C972 H97E 0.9800 .
C972 H97F 0.9800 .
C991 H99A 0.9800 .
C991 H99B 0.9800 .
C991 H99C 0.9800 .
C992 H99D 0.9800 .
C992 H99E 0.9800 .
C992 H99F 0.9800 .
C60B C61B 1.491(17) .
C60B C62B 1.500(17) .
C60B H60B 1.0000 .
C61B H61D 0.9800 .
C61B H61E 0.9800 .
C61B H61F 0.9800 .
C62B H62D 0.9800 .
C62B H62E 0.9800 .
C62B H62F 0.9800 .
C71B C72B 1.505(18) .
C71B H71C 0.9900 .
C71B H71D 0.9900 .
C72B C73B 1.489(17) .
C72B C74B 1.491(17) .
C72B H72B 1.0000 .
C73B H73D 0.9800 .
C73B H73E 0.9800 .
C73B H73F 0.9800 .
C74B H74D 0.9800 .
C74B H74E 0.9800 .
C74B H74F 0.9800 .
C75B C76B 1.501(19) .
C75B H75C 0.9900 .
C75B H75D 0.9900 .
C76B C78B 1.482(17) .
C76B C77B 1.496(17) .
C76B H76B 1.0000 .
C77B H77D 0.9800 .
C77B H77E 0.9800 .
C77B H77F 0.9800 .
C78B H78D 0.9800 .
C78B H78E 0.9800 .
C78B H78F 0.9800 .
C79B C80B 1.534(19) .
C79B H79C 0.9900 .
C79B H79D 0.9900 .
C80B C82B 1.499(17) .
C80B C81B 1.506(17) .
C80B H80B 1.0000 .
C81B H81D 0.9800 .
C81B H81E 0.9800 .
C81B H81F 0.9800 .
C82B H82D 0.9800 .
C82B H82E 0.9800 .
C82B H82F 0.9800 .
C51B C52B 1.53(2) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
C52B C53B 1.480(18) .
C52B C54B 1.491(18) .
C52B H52B 1.0000 .
C53B H53D 0.9800 .
C53B H53E 0.9800 .
C53B H53F 0.9800 .
C54B H54D 0.9800 .
C54B H54E 0.9800 .
C54B H54F 0.9800 .
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_4
C44 C11 C12 C14 2(3) . 2_676
C40 C11 C12 C14 -178.0(15) . 2_676
C44 C11 C12 C13 -177.1(17) . .
C40 C11 C12 C13 3(3) . .
C11 C12 C13 C38 -2(2) . .
C14 C12 C13 C38 179.4(15) 2_676 .
C11 C12 C13 C14 178.6(15) . .
C14 C12 C13 C14 0(3) 2_676 .
C38 C13 C14 C15 0(2) . .
C12 C13 C14 C15 179.4(17) . .
C38 C13 C14 C12 -179.4(16) . 2_676
C12 C13 C14 C12 0(3) . 2_676
C13 C14 C15 C45 -177.0(15) . 2_676
C12 C14 C15 C45 2(2) 2_676 2_676
C13 C14 C15 C16 3(2) . .
C12 C14 C15 C16 -177.5(15) 2_676 .
C45 C15 C16 N17 -4(3) 2_676 .
C14 C15 C16 N17 176.1(17) . .
C45 C15 C16 C37 178.5(17) 2_676 .
C14 C15 C16 C37 -2(3) . .
C37 C16 N17 C18 0(3) . .
C15 C16 N17 C18 -178.0(16) . .
C16 N17 C18 N19 178.6(17) . .
C16 N17 C18 C35 1(2) . .
N17 C18 N19 C20 -179.6(16) . .
C35 C18 N19 C20 -2(3) . .
C18 N19 C20 C21 177.7(17) . .
C18 N19 C20 C33 3(2) . .
N19 C20 C21 C1 0(3) . .
C33 C20 C21 C1 174.4(16) . .
N19 C20 C21 C22 177.7(16) . .
C33 C20 C21 C22 -8(3) . .
C1 C21 C22 C23 2(3) . .
C20 C21 C22 C23 -175.5(17) . .
C1 C21 C22 C31 -174.7(17) . .
C20 C21 C22 C31 8(3) . .
C21 C22 C23 C24 -179.5(17) . .
C31 C22 C23 C24 -3(3) . .
C22 C23 C24 C29 2(3) . .
C22 C23 C24 C25 -177.0(18) . .
C23 C24 C25 C26 177.6(18) . .
C29 C24 C25 C26 -2(3) . .
C24 C25 C26 C27 1(3) . .
C25 C26 C27 C28 -1(3) . .
C26 C27 C28 C29 1(3) . .
C23 C24 C29 C30 0(3) . .
C25 C24 C29 C30 178.8(18) . .
C23 C24 C29 C28 -177.8(16) . .
C25 C24 C29 C28 1(3) . .
C27 C28 C29 C30 -178.6(19) . .
C27 C28 C29 C24 -1(3) . .
C24 C29 C30 C31 -1(3) . .
C28 C29 C30 C31 176.5(17) . .
C29 C30 C31 C32 179.5(19) . .
C29 C30 C31 C22 0(3) . .
C23 C22 C31 C32 -177.8(18) . .
C21 C22 C31 C32 -1(3) . .
C23 C22 C31 C30 1(3) . .
C21 C22 C31 C30 178.1(17) . .
C30 C31 C32 C3 -6(3) . .
C22 C31 C32 C3 172.9(17) . .
C30 C31 C32 C33 175.3(17) . .
C22 C31 C32 C33 -6(3) . .
C31 C32 C33 N34 -175.5(17) . .
C3 C32 C33 N34 6(3) . .
C31 C32 C33 C20 5(3) . .
C3 C32 C33 C20 -173.2(17) . .
N19 C20 C33 N34 -3(3) . .
C21 C20 C33 N34 -177.6(17) . .
N19 C20 C33 C32 175.8(17) . .
C21 C20 C33 C32 2(3) . .
C32 C33 N34 C35 -177.2(17) . .
C20 C33 N34 C35 2(3) . .
C33 N34 C35 N36 179.9(17) . .
C33 N34 C35 C18 -1(3) . .
N19 C18 C35 N34 1(3) . .
N17 C18 C35 N34 178.2(17) . .
N19 C18 C35 N36 -179.8(17) . .
N17 C18 C35 N36 -2(3) . .
N34 C35 N36 C37 -177.9(16) . .
C18 C35 N36 C37 3(3) . .
C35 N36 C37 C16 -2(3) . .
C35 N36 C37 C38 179.2(17) . .
N17 C16 C37 N36 1(3) . .
C15 C16 C37 N36 178.3(16) . .
N17 C16 C37 C38 179.6(17) . .
C15 C16 C37 C38 -3(3) . .
C14 C13 C38 C39 178.6(15) . .
C12 C13 C38 C39 -1(2) . .
C14 C13 C38 C37 -4(2) . .
C12 C13 C38 C37 176.1(16) . .
N36 C37 C38 C39 2(3) . .
C16 C37 C38 C39 -177.3(16) . .
N36 C37 C38 C13 -175.3(15) . .
C16 C37 C38 C13 6(3) . .
C13 C38 C39 C40 2(3) . .
C37 C38 C39 C40 -174.6(17) . .
C38 C39 C40 C11 -1(3) . .
C38 C39 C40 C41 178.1(16) . .
C12 C11 C40 C39 -2(2) . .
C44 C11 C40 C39 178.4(17) . .
C12 C11 C40 C41 179.1(16) . .
C44 C11 C40 C41 0(2) . .
C39 C40 C41 O41 6(3) . .
C11 C40 C41 O41 -175.4(18) . .
C39 C40 C41 N42 -171.2(16) . .
C11 C40 C41 N42 8(2) . .
O41 C41 N42 C43 176.0(17) . .
C40 C41 N42 C43 -7(3) . .
O41 C41 N42 C91 -8(3) . .
C40 C41 N42 C91 168.6(14) . .
C41 N42 C43 O43 -179.7(18) . .
C91 N42 C43 O43 5(3) . .
C41 N42 C43 C44 -1(3) . .
C91 N42 C43 C44 -176.4(14) . .
C12 C11 C44 C45 -2(3) . .
C40 C11 C44 C45 177.2(16) . .
C12 C11 C44 C43 172.6(16) . .
C40 C11 C44 C43 -8(3) . .
O43 C43 C44 C45 2(3) . .
N42 C43 C44 C45 -176.5(16) . .
O43 C43 C44 C11 -173(2) . .
N42 C43 C44 C11 8(2) . .
C11 C44 C45 C15 1(3) . 2_676
C43 C44 C45 C15 -174.2(16) . 2_676
C55 Si1 C2 C1 173(8) . .
C51 Si1 C2 C1 -65(8) . .
C59 Si1 C2 C1 51(8) . .
C51B Si1 C2 C1 -67(8) . .
C2 Si1 C51 C52 -81.8(18) . .
C55 Si1 C51 C52 38.6(19) . .
C59 Si1 C51 C52 164.8(15) . .
Si1 C51 C52 C53 -169.8(16) . .
Si1 C51 C52 C54 65(2) . .
C2 Si1 C55 C56 -171.2(15) . .
C51 Si1 C55 C56 69.9(18) . .
C59 Si1 C55 C56 -53.7(18) . .
C51B Si1 C55 C56 75(2) . .
Si1 C55 C56 C58 -45(3) . .
Si1 C55 C56 C57 -179.2(18) . .
C2 Si1 C59 C60 80.7(19) . .
C55 Si1 C59 C60 -38.9(19) . .
C51 Si1 C59 C60 -165.2(19) . .
C2 Si1 C59 C60B 35.5(17) . .
C55 Si1 C59 C60B -84.1(17) . .
C51B Si1 C59 C60B 147(2) . .
Si1 C59 C60 C61 175(2) . .
Si1 C59 C60 C62 -61(3) . .
C75 Si2 C71 C72 -177(2) . .
C4 Si2 C71 C72 -59(2) . .
C79 Si2 C71 C72 54(2) . .
Si2 C71 C72 C74 -133(3) . .
Si2 C71 C72 C73 95(3) . .
C4 Si2 C75 C76 -107(4) . .
C79 Si2 C75 C76 136(4) . .
C71 Si2 C75 C76 10(4) . .
Si2 C75 C76 C78 -35(6) . .
Si2 C75 C76 C77 -164(4) . .
C75 Si2 C79 C80 96(3) . .
C4 Si2 C79 C80 -22(3) . .
C71 Si2 C79 C80 -136(3) . .
Si2 C79 C80 C82 -66(3) . .
Si2 C79 C80 C81 169(3) . .
C41 N42 C91 C96 100.2(19) . .
C43 N42 C91 C96 -84(2) . .
C41 N42 C91 C92 -79.5(19) . .
C43 N42 C91 C92 96.3(18) . .
C96 C91 C92 C93 -2(2) . .
N42 C91 C92 C93 177.6(14) . .
C96 C91 C92 C97 180.0(15) . .
N42 C91 C92 C97 0(2) . .
C91 C92 C93 C94 2(2) . .
C97 C92 C93 C94 -179.9(16) . .
C92 C93 C94 C95 -3(3) . .
C93 C94 C95 C96 3(3) . .
C92 C91 C96 C95 3(2) . .
N42 C91 C96 C95 -177.2(14) . .
C92 C91 C96 C99 179.4(14) . .
N42 C91 C96 C99 0(2) . .
C94 C95 C96 C91 -3(2) . .
C94 C95 C96 C99 -179.8(15) . .
C93 C92 C97 C971 -50(2) . .
C91 C92 C97 C971 128.2(18) . .
C93 C92 C97 C972 73.3(19) . .
C91 C92 C97 C972 -108.9(18) . .
C91 C96 C99 C991 -116(2) . .
C95 C96 C99 C991 61(2) . .
C91 C96 C99 C992 121.3(19) . .
C95 C96 C99 C992 -62(2) . .
Si1 C59 C60B C61B -172(2) . .
Si1 C59 C60B C62B 61(3) . .
C4 Si2 C71B C72B 70(3) . .
C75B Si2 C71B C72B -46(3) . .
C79B Si2 C71B C72B -178(2) . .
Si2 C71B C72B C73B -71(4) . .
Si2 C71B C72B C74B 159(3) . .
C4 Si2 C75B C76B 120(3) . .
C71B Si2 C75B C76B -120(3) . .
C79B Si2 C75B C76B 10(3) . .
Si2 C75B C76B C78B 65(4) . .
Si2 C75B C76B C77B -165(3) . .
C4 Si2 C79B C80B 61(2) . .
C75B Si2 C79B C80B 172(2) . .
C71B Si2 C79B C80B -55(2) . .
Si2 C79B C80B C82B -147(3) . .
Si2 C79B C80B C81B 92(3) . .
C2 Si1 C51B C52B -38(3) . .
C55 Si1 C51B C52B 79(3) . .
C59 Si1 C51B C52B -151(3) . .
Si1 C51B C52B C53B 154(4) . .
Si1 C51B C52B C54B -74(5) . .
