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#$Date: 2025-08-20 11:41:31 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301828 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/60/4036089.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_4036089
loop_
_publ_author_name
'Brosius, Victor'
'Müller, Matthias'
'Borstelmann, Jan'
'Rominger, Frank'
'Freudenberg, Jan'
'Bunz, Uwe H. F.'
_publ_section_title
;
 Azaacenodibenzosuberones.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02756
_journal_year                    2019
_chemical_formula_sum            'C84 H86 N4 O2 Si2'
_chemical_formula_weight         1239.74
_chemical_name_common            '3g in manuscript'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.698(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.619(4)
_cell_length_b                   12.3766(10)
_cell_length_c                   17.2734(17)
_cell_measurement_reflns_used    4652
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      65.98
_cell_measurement_theta_min      2.65
_cell_volume                     7125.0(13)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.144.0 (STOE, 2018)'
_computing_data_reduction        'X-Area Integrate 1.73.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1696
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13127
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        48.446
_diffrn_reflns_theta_max         48.446
_diffrn_reflns_theta_min         2.652
_diffrn_source                   'Genix3D Cu HF'
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.805
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE X-AREA LANA'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       brick
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     376
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1491P)²+16.0638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.3008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1684
_reflns_number_total             3382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b02756_si_002.cif
_cod_data_source_block           vb13
_cod_original_cell_volume        7125.0(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4036089
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.984
_exptl_absorpt_special_details   'X-Area LANA 1.70.0.0 (STOE, 2017)'
loop_
_space_group_symop_operation_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
Si1 Si 0.33829(9) 0.5830(3) 0.71714(17) 0.0955(11) Uani 1 1 d . .
C1 C 0.2985(3) 0.4023(8) 0.6103(6) 0.073(3) Uani 1 1 d . .
C2 C 0.3168(3) 0.4713(9) 0.6549(6) 0.088(3) Uani 1 1 d . .
C11 C 0.2746(3) 0.3247(8) 0.5565(5) 0.076(3) Uani 1 1 d . .
C12 C 0.2928(3) 0.2493(7) 0.5143(5) 0.071(2) Uani 1 1 d . .
C13 C 0.3347(3) 0.2492(8) 0.5260(5) 0.076(2) Uani 1 1 d . .
H13 H 0.351076 0.296501 0.564508 0.091 Uiso 1 1 calc R U
C14 C 0.3523(3) 0.1802(7) 0.4816(5) 0.069(2) Uani 1 1 d . .
N15 N 0.3933(2) 0.1845(6) 0.4932(4) 0.077(2) Uani 1 1 d . .
C16 C 0.4078(3) 0.1229(8) 0.4453(5) 0.076(2) Uani 1 1 d . .
C17 C 0.4525(3) 0.1322(8) 0.4612(6) 0.076(2) Uani 1 1 d . .
C18 C 0.4758(3) 0.1567(8) 0.5387(6) 0.086(3) Uani 1 1 d . .
H18 H 0.463427 0.157623 0.581435 0.103 Uiso 1 1 calc R U
C19 C 0.5155(3) 0.1791(9) 0.5550(7) 0.101(3) Uani 1 1 d . .
H19 H 0.530532 0.194088 0.608613 0.121 Uiso 1 1 calc R U
C20 C 0.5338(3) 0.1801(9) 0.4948(7) 0.108(4) Uani 1 1 d . .
H20 H 0.561875 0.193308 0.506792 0.129 Uiso 1 1 calc R U
C21 C 0.5123(3) 0.1624(9) 0.4173(6) 0.097(3) Uani 1 1 d . .
H21 H 0.525119 0.168784 0.375340 0.116 Uiso 1 1 calc R U
C22 C 0.4712(3) 0.1348(8) 0.3981(6) 0.081(3) Uani 1 1 d . .
C23 C 0.4516(3) 0.1079(10) 0.3141(6) 0.092(3) Uani 1 1 d . .
O23 O 0.45803(19) 0.1608(7) 0.2592(4) 0.111(2) Uani 1 1 d . .
C24 C 0.4281(3) 0.0072(9) 0.2955(5) 0.085(3) Uani 1 1 d . .
C25 C 0.4358(3) -0.0596(10) 0.2377(6) 0.100(3) Uani 1 1 d . .
H25 H 0.454697 -0.037422 0.209815 0.120 Uiso 1 1 calc R U
C26 C 0.4168(3) -0.1578(10) 0.2195(6) 0.107(3) Uani 1 1 d . .
H26 H 0.423201 -0.204502 0.181060 0.128 Uiso 1 1 calc R U
C27 C 0.3883(3) -0.1871(9) 0.2579(6) 0.097(3) Uani 1 1 d . .
H27 H 0.374800 -0.254363 0.245892 0.116 Uiso 1 1 calc R U
C28 C 0.3795(3) -0.1190(9) 0.3136(6) 0.089(3) Uani 1 1 d . .
H28 H 0.359516 -0.140095 0.338937 0.107 Uiso 1 1 calc R U
C29 C 0.3985(3) -0.0214(9) 0.3338(5) 0.082(3) Uani 1 1 d . .
C30 C 0.3836(3) 0.0512(8) 0.3878(5) 0.079(3) Uani 1 1 d . .
N31 N 0.3446(2) 0.0441(6) 0.3778(4) 0.080(2) Uani 1 1 d . .
C32 C 0.3280(3) 0.1106(8) 0.4257(5) 0.074(2) Uani 1 1 d . .
C33 C 0.2872(3) 0.1062(8) 0.4145(5) 0.076(3) Uani 1 1 d . .
H33 H 0.271512 0.056045 0.377306 0.091 Uiso 1 1 calc R U
C34 C 0.2685(3) 0.1759(7) 0.4579(5) 0.068(2) Uani 1 1 d . .
C41 C 0.3008(4) 0.6134(9) 0.7748(7) 0.111(3) Uani 1 1 d . .
H41 H 0.312953 0.669130 0.816188 0.133 Uiso 1 1 calc R U
C42 C 0.2610(4) 0.6619(10) 0.7195(8) 0.123(4) Uani 1 1 d . .
H42A H 0.267257 0.730161 0.695689 0.148 Uiso 1 1 calc R U
H42B H 0.249815 0.610845 0.674949 0.148 Uiso 1 1 calc R U
C43 C 0.2300(4) 0.6837(11) 0.7628(8) 0.139(4) Uani 1 1 d . .
H43A H 0.204947 0.708211 0.723833 0.167 Uiso 1 1 calc R U
H43B H 0.239406 0.742245 0.802403 0.167 Uiso 1 1 calc R U
C44 C 0.2214(5) 0.5831(13) 0.8059(8) 0.151(5) Uani 1 1 d . .
H44A H 0.201978 0.601766 0.836724 0.182 Uiso 1 1 calc R U
H44B H 0.208648 0.528161 0.765346 0.182 Uiso 1 1 calc R U
C45 C 0.2582(4) 0.5353(12) 0.8621(8) 0.143(4) Uani 1 1 d . .
H45A H 0.251109 0.466135 0.883717 0.172 Uiso 1 1 calc R U
H45B H 0.268492 0.585026 0.907966 0.172 Uiso 1 1 calc R U
C46 C 0.2913(4) 0.5151(10) 0.8188(7) 0.128(4) Uani 1 1 d . .
H46A H 0.316039 0.491492 0.859024 0.153 Uiso 1 1 calc R U
H46B H 0.282609 0.455472 0.779750 0.153 Uiso 1 1 calc R U
C51 C 0.3862(3) 0.5371(10) 0.7871(7) 0.116(3) Uani 1 1 d . .
H51 H 0.378516 0.471450 0.813325 0.139 Uiso 1 1 calc R U
C52 C 0.4043(4) 0.6101(11) 0.8550(7) 0.152(5) Uani 1 1 d . .
H52A H 0.383693 0.628392 0.882915 0.182 Uiso 1 1 calc R U
H52B H 0.412245 0.677975 0.833158 0.182 Uiso 1 1 calc R U
C53 C 0.4408(5) 0.5639(14) 0.9162(10) 0.188(7) Uani 1 1 d . .
H53A H 0.452600 0.619810 0.956674 0.226 Uiso 1 1 calc R U
H53B H 0.432499 0.502150 0.944404 0.226 Uiso 1 1 calc R U
C54 C 0.4715(5) 0.5272(15) 0.8753(11) 0.194(7) Uani 1 1 d . .
H54A H 0.494059 0.492906 0.915433 0.233 Uiso 1 1 calc R U
H54B H 0.482095 0.590914 0.853108 0.233 Uiso 1 1 calc R U
C55 C 0.4543(4) 0.4468(14) 0.8072(9) 0.180(6) Uani 1 1 d . .
H55A H 0.475018 0.428874 0.779318 0.216 Uiso 1 1 calc R U
H55B H 0.446465 0.379252 0.829605 0.216 Uiso 1 1 calc R U
C56 C 0.4179(3) 0.4963(12) 0.7477(8) 0.138(4) Uani 1 1 d . .
H56A H 0.405569 0.441513 0.706653 0.166 Uiso 1 1 calc R U
H56B H 0.426823 0.557331 0.719706 0.166 Uiso 1 1 calc R U
C61 C 0.3414(4) 0.6918(10) 0.6458(7) 0.116(3) Uani 1 1 d . .
H61 H 0.312054 0.699926 0.619125 0.139 Uiso 1 1 calc R U
C62 C 0.3495(3) 0.8050(9) 0.6808(7) 0.113(3) Uani 1 1 d . .
H62A H 0.329425 0.821627 0.710334 0.135 Uiso 1 1 calc R U
H62B H 0.376262 0.805357 0.720221 0.135 Uiso 1 1 calc R U
C63 C 0.3484(5) 0.8937(13) 0.6202(9) 0.158(5) Uani 1 1 d . .
H63A H 0.320540 0.920688 0.601489 0.190 Uiso 1 1 calc R U
H63B H 0.365248 0.954206 0.648227 0.190 Uiso 1 1 calc R U
C64 C 0.3607(8) 0.8680(15) 0.5558(13) 0.246(11) Uani 1 1 d . .
H64A H 0.390324 0.874137 0.571183 0.295 Uiso 1 1 calc R U
H64B H 0.350195 0.923729 0.514401 0.295 Uiso 1 1 calc R U
C65 C 0.3502(6) 0.7609(13) 0.5171(9) 0.183(6) Uani 1 1 d . .
H65A H 0.368244 0.744737 0.482866 0.220 Uiso 1 1 calc R U
H65B H 0.322337 0.762860 0.482185 0.220 Uiso 1 1 calc R U
C66 C 0.3539(8) 0.6724(13) 0.5793(10) 0.246(11) Uani 1 1 d . .
H66A H 0.338915 0.608912 0.551773 0.295 Uiso 1 1 calc R U
H66B H 0.382528 0.651344 0.597432 0.295 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C2 Si1 C61 104.6(5) .
C2 Si1 C51 107.9(5) .
C61 Si1 C51 117.0(6) .
C2 Si1 C41 103.9(5) .
C61 Si1 C41 112.4(6) .
C51 Si1 C41 109.9(5) .
C2 C1 C11 176.5(10) .
C1 C2 Si1 172.8(10) .
C12 C11 C1 120.7(8) .
C12 C11 C34 119.1(8) 7_556
C1 C11 C34 120.2(8) 7_556
C13 C12 C34 119.5(8) .
C13 C12 C11 120.4(8) .
C34 C12 C11 120.0(8) .
C14 C13 C12 120.5(9) .
C14 C13 H13 119.7 .
C12 C13 H13 119.7 .
N15 C14 C13 118.9(9) .
N15 C14 C32 122.0(8) .
C13 C14 C32 119.1(8) .
C16 N15 C14 116.0(8) .
N15 C16 C30 123.0(9) .
N15 C16 C17 113.0(8) .
C30 C16 C17 124.0(9) .
C18 C17 C22 117.9(9) .
C18 C17 C16 119.4(8) .
C22 C17 C16 121.8(8) .
C19 C18 C17 122.3(9) .
C19 C18 H18 118.8 .
C17 C18 H18 118.8 .
C18 C19 C20 120.1(10) .
C18 C19 H19 120.0 .
C20 C19 H19 120.0 .
C19 C20 C21 120.4(10) .
C19 C20 H20 119.8 .
C21 C20 H20 119.8 .
C20 C21 C22 121.2(9) .
C20 C21 H21 119.4 .
C22 C21 H21 119.4 .
C21 C22 C17 117.9(9) .
C21 C22 C23 117.1(9) .
C17 C22 C23 125.0(9) .
O23 C23 C22 120.9(11) .
O23 C23 C24 119.3(10) .
C22 C23 C24 119.2(10) .
C25 C24 C29 120.0(11) .
C25 C24 C23 117.3(9) .
C29 C24 C23 122.7(9) .
C24 C25 C26 121.3(11) .
C24 C25 H25 119.4 .
C26 C25 H25 119.4 .
C27 C26 C25 118.9(10) .
C27 C26 H26 120.6 .
C25 C26 H26 120.6 .
C28 C27 C26 120.0(11) .
C28 C27 H27 120.0 .
C26 C27 H27 120.0 .
C29 C28 C27 122.4(10) .
C29 C28 H28 118.8 .
C27 C28 H28 118.8 .
C28 C29 C24 117.4(9) .
C28 C29 C30 118.0(9) .
C24 C29 C30 124.3(10) .
N31 C30 C16 121.5(8) .
N31 C30 C29 113.2(9) .
C16 C30 C29 125.3(9) .
C30 N31 C32 117.0(8) .
C33 C32 C14 122.0(9) .
C33 C32 N31 117.7(9) .
C14 C32 N31 120.3(8) .
C32 C33 C34 120.2(9) .
C32 C33 H33 119.9 .
C34 C33 H33 119.9 .
C33 C34 C12 118.7(8) .
C33 C34 C11 120.5(8) 7_556
C12 C34 C11 120.8(8) 7_556
C46 C41 C42 109.6(10) .
C46 C41 Si1 112.4(8) .
C42 C41 Si1 112.0(7) .
C46 C41 H41 107.5 .
C42 C41 H41 107.5 .
Si1 C41 H41 107.5 .
C43 C42 C41 113.5(10) .
C43 C42 H42A 108.9 .
C41 C42 H42A 108.9 .
C43 C42 H42B 108.9 .
C41 C42 H42B 108.9 .
H42A C42 H42B 107.7 .
C42 C43 C44 111.2(12) .
C42 C43 H43A 109.4 .
C44 C43 H43A 109.4 .
C42 C43 H43B 109.4 .
C44 C43 H43B 109.4 .
H43A C43 H43B 108.0 .
C45 C44 C43 113.3(13) .
C45 C44 H44A 108.9 .
C43 C44 H44A 108.9 .
C45 C44 H44B 108.9 .
C43 C44 H44B 108.9 .
H44A C44 H44B 107.7 .
C44 C45 C46 111.2(11) .
C44 C45 H45A 109.4 .
C46 C45 H45A 109.4 .
C44 C45 H45B 109.4 .
C46 C45 H45B 109.4 .
H45A C45 H45B 108.0 .
C41 C46 C45 113.7(11) .
C41 C46 H46A 108.8 .
C45 C46 H46A 108.8 .
C41 C46 H46B 108.8 .
C45 C46 H46B 108.8 .
H46A C46 H46B 107.7 .
C52 C51 C56 110.7(10) .
C52 C51 Si1 116.2(9) .
C56 C51 Si1 115.7(8) .
C52 C51 H51 104.2 .
C56 C51 H51 104.2 .
Si1 C51 H51 104.2 .
C51 C52 C53 114.6(11) .
C51 C52 H52A 108.6 .
C53 C52 H52A 108.6 .
C51 C52 H52B 108.6 .
C53 C52 H52B 108.6 .
H52A C52 H52B 107.6 .
C54 C53 C52 110.3(15) .
C54 C53 H53A 109.6 .
C52 C53 H53A 109.6 .
C54 C53 H53B 109.6 .
C52 C53 H53B 109.6 .
H53A C53 H53B 108.1 .
C53 C54 C55 112.5(15) .
C53 C54 H54A 109.1 .
C55 C54 H54A 109.1 .
C53 C54 H54B 109.1 .
C55 C54 H54B 109.1 .
H54A C54 H54B 107.8 .
C56 C55 C54 109.5(13) .
C56 C55 H55A 109.8 .
C54 C55 H55A 109.8 .
C56 C55 H55B 109.8 .
C54 C55 H55B 109.8 .
H55A C55 H55B 108.2 .
C55 C56 C51 113.3(11) .
C55 C56 H56A 108.9 .
C51 C56 H56A 108.9 .
C55 C56 H56B 108.9 .
C51 C56 H56B 108.9 .
H56A C56 H56B 107.7 .
C66 C61 C62 115.6(12) .
C66 C61 Si1 121.8(11) .
C62 C61 Si1 116.3(8) .
C66 C61 H61 98.4 .
C62 C61 H61 98.4 .
Si1 C61 H61 98.4 .
C63 C62 C61 115.3(11) .
C63 C62 H62A 108.4 .
C61 C62 H62A 108.4 .
C63 C62 H62B 108.4 .
C61 C62 H62B 108.4 .
H62A C62 H62B 107.5 .
C64 C63 C62 116.8(16) .
C64 C63 H63A 108.1 .
C62 C63 H63A 108.1 .
C64 C63 H63B 108.1 .
C62 C63 H63B 108.1 .
H63A C63 H63B 107.3 .
C63 C64 C65 119.7(18) .
C63 C64 H64A 107.4 .
C65 C64 H64A 107.4 .
C63 C64 H64B 107.4 .
C65 C64 H64B 107.4 .
H64A C64 H64B 106.9 .
C64 C65 C66 111.2(14) .
C64 C65 H65A 109.4 .
C66 C65 H65A 109.4 .
C64 C65 H65B 109.4 .
C66 C65 H65B 109.4 .
H65A C65 H65B 108.0 .
C61 C66 C65 119.3(15) .
C61 C66 H66A 107.5 .
C65 C66 H66A 107.5 .
C61 C66 H66B 107.5 .
C65 C66 H66B 107.5 .
H66A C66 H66B 107.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C2 1.785(12) .
Si1 C61 1.848(12) .
Si1 C51 1.856(11) .
Si1 C41 1.875(11) .
C1 C2 1.209(12) .
C1 C11 1.433(13) .
C11 C12 1.432(12) .
C11 C34 1.442(12) 7_556
C12 C13 1.409(11) .
C12 C34 1.428(11) .
C13 C14 1.393(11) .
C13 H13 0.9500 .
C14 N15 1.378(10) .
C14 C32 1.395(12) .
N15 C16 1.321(10) .
C16 C30 1.423(12) .
C16 C17 1.501(12) .
C17 C18 1.396(12) .
C17 C22 1.411(12) .
C18 C19 1.354(13) .
C18 H18 0.9500 .
C19 C20 1.356(13) .
C19 H19 0.9500 .
C20 C21 1.364(13) .
C20 H20 0.9500 .
C21 C22 1.410(13) .
C21 H21 0.9500 .
C22 C23 1.465(13) .
C23 O23 1.222(11) .
C23 C24 1.476(14) .
C24 C25 1.378(13) .
C24 C29 1.407(12) .
C25 C26 1.378(14) .
C25 H25 0.9500 .
C26 C27 1.378(14) .
C26 H26 0.9500 .
C27 C28 1.374(12) .
C27 H27 0.9500 .
C28 C29 1.374(13) .
C28 H28 0.9500 .
C29 C30 1.483(13) .
C30 N31 1.318(10) .
N31 C32 1.398(11) .
C32 C33 1.373(11) .
C33 C34 1.411(11) .
C33 H33 0.9500 .
C41 C46 1.518(15) .
C41 C42 1.569(15) .
C41 H41 1.0000 .
C42 C43 1.488(15) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.521(18) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.500(18) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.549(16) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C51 C52 1.479(14) .
C51 C56 1.526(15) .
C51 H51 1.0000 .
C52 C53 1.522(17) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.50(2) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.53(2) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.525(16) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C61 C66 1.354(16) .
C61 C62 1.521(14) .
C61 H61 1.0000 .
C62 C63 1.510(16) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.33(2) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.49(2) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.514(19) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
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
C1 C11 C12 C13 1.0(13) . .
C34 C11 C12 C13 178.9(8) 7_556 .
C1 C11 C12 C34 -177.0(8) . .
C34 C11 C12 C34 0.9(13) 7_556 .
C34 C12 C13 C14 1.7(12) . .
C11 C12 C13 C14 -176.3(8) . .
C12 C13 C14 N15 178.2(8) . .
C12 C13 C14 C32 -0.5(12) . .
C13 C14 N15 C16 -175.3(8) . .
C32 C14 N15 C16 3.4(12) . .
C14 N15 C16 C30 -3.4(12) . .
C14 N15 C16 C17 179.7(7) . .
N15 C16 C17 C18 29.5(12) . .
C30 C16 C17 C18 -147.3(9) . .
N15 C16 C17 C22 -139.8(9) . .
C30 C16 C17 C22 43.4(13) . .
C22 C17 C18 C19 -2.1(15) . .
C16 C17 C18 C19 -171.8(9) . .
C17 C18 C19 C20 1.1(17) . .
C18 C19 C20 C21 2.3(17) . .
C19 C20 C21 C22 -4.7(17) . .
C20 C21 C22 C17 3.6(15) . .
C20 C21 C22 C23 -174.6(11) . .
C18 C17 C22 C21 -0.3(13) . .
C16 C17 C22 C21 169.2(9) . .
C18 C17 C22 C23 177.9(10) . .
C16 C17 C22 C23 -12.7(15) . .
C21 C22 C23 O23 -42.2(14) . .
C17 C22 C23 O23 139.7(10) . .
C21 C22 C23 C24 129.5(10) . .
C17 C22 C23 C24 -48.6(14) . .
O23 C23 C24 C25 41.6(14) . .
C22 C23 C24 C25 -130.3(10) . .
O23 C23 C24 C29 -137.9(10) . .
C22 C23 C24 C29 50.2(13) . .
C29 C24 C25 C26 -3.8(15) . .
C23 C24 C25 C26 176.6(10) . .
C24 C25 C26 C27 2.6(17) . .
C25 C26 C27 C28 -0.3(16) . .
C26 C27 C28 C29 -0.8(15) . .
C27 C28 C29 C24 -0.4(14) . .
C27 C28 C29 C30 173.4(9) . .
C25 C24 C29 C28 2.7(14) . .
C23 C24 C29 C28 -177.8(9) . .
C25 C24 C29 C30 -170.7(9) . .
C23 C24 C29 C30 8.8(14) . .
N15 C16 C30 N31 1.6(14) . .
C17 C16 C30 N31 178.1(8) . .
N15 C16 C30 C29 -178.6(9) . .
C17 C16 C30 C29 -2.1(14) . .
C28 C29 C30 N31 -33.0(12) . .
C24 C29 C30 N31 140.3(9) . .
C28 C29 C30 C16 147.1(10) . .
C24 C29 C30 C16 -39.6(14) . .
C16 C30 N31 C32 0.5(12) . .
C29 C30 N31 C32 -179.4(8) . .
N15 C14 C32 C33 179.8(8) . .
C13 C14 C32 C33 -1.6(13) . .
N15 C14 C32 N31 -1.5(13) . .
C13 C14 C32 N31 177.1(8) . .
C30 N31 C32 C33 178.3(8) . .
C30 N31 C32 C14 -0.4(12) . .
C14 C32 C33 C34 2.3(13) . .
N31 C32 C33 C34 -176.4(8) . .
C32 C33 C34 C12 -1.0(12) . .
C32 C33 C34 C11 177.0(8) . 7_556
C13 C12 C34 C33 -1.0(12) . .
C11 C12 C34 C33 177.0(8) . .
C13 C12 C34 C11 -178.9(8) . 7_556
C11 C12 C34 C11 -0.9(13) . 7_556
C2 Si1 C41 C46 54.4(9) . .
C61 Si1 C41 C46 166.9(8) . .
C51 Si1 C41 C46 -60.9(10) . .
C2 Si1 C41 C42 -69.5(9) . .
C61 Si1 C41 C42 43.0(10) . .
C51 Si1 C41 C42 175.2(8) . .
C46 C41 C42 C43 52.6(13) . .
Si1 C41 C42 C43 178.1(9) . .
C41 C42 C43 C44 -54.4(14) . .
C42 C43 C44 C45 55.0(15) . .
C43 C44 C45 C46 -53.0(15) . .
C42 C41 C46 C45 -50.7(12) . .
Si1 C41 C46 C45 -175.9(9) . .
C44 C45 C46 C41 52.1(15) . .
C2 Si1 C51 C52 -167.4(10) . .
C61 Si1 C51 C52 75.1(11) . .
C41 Si1 C51 C52 -54.7(11) . .
C2 Si1 C51 C56 60.2(11) . .
C61 Si1 C51 C56 -57.4(11) . .
C41 Si1 C51 C56 172.9(9) . .
C56 C51 C52 C53 -52.1(17) . .
Si1 C51 C52 C53 173.2(12) . .
C51 C52 C53 C54 54(2) . .
C52 C53 C54 C55 -55(2) . .
C53 C54 C55 C56 55(2) . .
C54 C55 C56 C51 -53.5(18) . .
C52 C51 C56 C55 52.3(16) . .
Si1 C51 C56 C55 -172.8(10) . .
C2 Si1 C61 C66 -42.8(16) . .
C51 Si1 C61 C66 76.6(16) . .
C41 Si1 C61 C66 -154.9(15) . .
C2 Si1 C61 C62 166.3(8) . .
C51 Si1 C61 C62 -74.4(10) . .
C41 Si1 C61 C62 54.2(10) . .
C66 C61 C62 C63 32.2(19) . .
Si1 C61 C62 C63 -175.1(9) . .
C61 C62 C63 C64 -33(2) . .
C62 C63 C64 C65 39(3) . .
C63 C64 C65 C66 -41(3) . .
C62 C61 C66 C65 -38(2) . .
Si1 C61 C66 C65 171.3(13) . .
C64 C65 C66 C61 40(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168329732
