#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/22/1552204.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_1552204
loop_
_publ_author_name
'El Abbassi, Maria'
'Zwick, Patrick'
'Rates, Alfredo'
'Stefani, Davide'
'Prescimone, Alessandro'
'Mayor, Marcel'
'van der Zant, Herre S. J.'
'Dulić, Diana'
_publ_section_title
;
 Unravelling the conductance path through single-porphyrin junctions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02497B
_journal_year                    2019
_chemical_compound_source        'Patrick Zwick'
_chemical_formula_moiety         'C58 H68 N4 O2 Si2 Zn1'
_chemical_formula_sum            'C58 H68 N4 O2 Si2 Zn'
_chemical_formula_weight         974.76
_chemical_melting_point          ?
_chemical_name_systematic
'[5,15-bis(4-(tert-butyl)phenyl)-10,20-bis((trimethylsilyl)ethynyl)-porphyrinato]zinc(II)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2018-05-29
_audit_creation_method           CRYSTALS_ver_14.61_build_6949
_audit_update_record
;
2019-04-16 deposited with the CCDC.    2019-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                106.979(3)
_cell_angle_beta                 98.215(3)
_cell_angle_gamma                92.569(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3697(7)
_cell_length_b                   10.2821(8)
_cell_length_c                   14.2974(11)
_cell_measurement_reflns_used    7474
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     1298.40(17)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_unetI/netI     0.037
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10943
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.107
_diffrn_reflns_theta_min         3.276
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             518
_exptl_crystal_recrystallization_method
; 
THF / MeOH
;
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9668
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.0009646
_refine_ls_shift/su_mean         0.0000406
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 1.07P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0710
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0710
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4336
_reflns_number_total             4680
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0316
_oxford_refine_ls_scale          0.15274(5)
_oxford_reflns_number_all        4658
_oxford_structure_analysis_title 'ZWP406_123K_0m in P-1'
_cod_data_source_file            c9sc02497b2.cif
_cod_data_source_block           ZWP406_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1298.39(17)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C58 H68 N4 O2 Si2 Zn1'
_cod_database_code               1552204
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Zn1 Zn 0.5000 0.5000 1.0000 0.0141 1.0000 Uani S
O1 O 0.61405(12) 0.62532(11) 0.90796(8) 0.0219 1.0000 Uani .
C3 C 0.71092(17) 0.74557(17) 0.95855(12) 0.0241 1.0000 Uani .
C4 C 0.6179(2) 0.86435(17) 0.96509(13) 0.0286 1.0000 Uani .
C5 C 0.49693(19) 0.81014(19) 0.87515(14) 0.0319 1.0000 Uani .
C6 C 0.52517(18) 0.66173(18) 0.83014(12) 0.0255 1.0000 Uani .
N1 N 0.30940(12) 0.58524(12) 0.97677(9) 0.0141 1.0000 Uani .
C8 C 0.19852(15) 0.53691(15) 0.89796(11) 0.0159 1.0000 Uani .
C9 C 0.19532(15) 0.41809(15) 0.81755(10) 0.0155 1.0000 Uani .
C10 C 0.06228(15) 0.38415(14) 0.74028(11) 0.0158 1.0000 Uani .
C11 C 0.06612(16) 0.38514(15) 0.64378(11) 0.0177 1.0000 Uani .
C12 C -0.06017(16) 0.35771(15) 0.57392(11) 0.0175 1.0000 Uani .
C13 C -0.19386(16) 0.32745(14) 0.59784(11) 0.0160 1.0000 Uani .
C14 C -0.19607(16) 0.32517(16) 0.69459(11) 0.0201 1.0000 Uani .
C15 C -0.07130(16) 0.35284(16) 0.76446(11) 0.0201 1.0000 Uani .
C16 C -0.33539(16) 0.29336(16) 0.52319(11) 0.0193 1.0000 Uani .
C17 C -0.38404(19) 0.14097(17) 0.50008(14) 0.0309 1.0000 Uani .
C18 C -0.45439(17) 0.37689(17) 0.56877(12) 0.0246 1.0000 Uani .
C19 C -0.31828(19) 0.3229(2) 0.42677(12) 0.0314 1.0000 Uani .
C20 C 0.30604(15) 0.32922(15) 0.80494(10) 0.0151 1.0000 Uani .
N2 N 0.43468(12) 0.34611(12) 0.86889(9) 0.0141 1.0000 Uani .
C22 C 0.50960(15) 0.23732(14) 0.83117(10) 0.0143 1.0000 Uani .
C23 C 0.64794(15) 0.21413(14) 0.87386(10) 0.0143 1.0000 Uani .
C24 C 0.73096(15) 0.29732(15) 0.96329(10) 0.0149 1.0000 Uani .
C25 C 0.87159(16) 0.26914(16) 1.00502(11) 0.0195 1.0000 Uani .
C26 C 0.91480(16) 0.37075(16) 1.09066(11) 0.0204 1.0000 Uani .
C27 C 0.71511(15) 0.09902(15) 0.81958(10) 0.0155 1.0000 Uani .
C28 C 0.78054(16) 0.00859(15) 0.77520(11) 0.0189 1.0000 Uani .
Si1 Si 0.91113(4) -0.09821(4) 0.71143(3) 0.0171 1.0000 Uani .
C30 C 0.9318(2) -0.04647(18) 0.59960(13) 0.0293 1.0000 Uani .
C31 C 1.08452(19) -0.0619(2) 0.80035(14) 0.0335 1.0000 Uani .
C32 C 0.8438(2) -0.28202(17) 0.67476(13) 0.0296 1.0000 Uani .
C33 C 0.42640(16) 0.14758(15) 0.74079(11) 0.0179 1.0000 Uani .
C34 C 0.30084(16) 0.20422(15) 0.72465(11) 0.0181 1.0000 Uani .
H31 H 0.7579 0.7400 1.0242 0.0315 1.0000 Uiso R
H32 H 0.7842 0.7502 0.9174 0.0309 1.0000 Uiso R
H41 H 0.5750 0.8841 1.0261 0.0347 1.0000 Uiso R
H42 H 0.6729 0.9474 0.9656 0.0347 1.0000 Uiso R
H51 H 0.3998 0.8137 0.8986 0.0403 1.0000 Uiso R
H52 H 0.4985 0.8596 0.8256 0.0404 1.0000 Uiso R
H61 H 0.5816 0.6518 0.7743 0.0323 1.0000 Uiso R
H62 H 0.4357 0.5983 0.8076 0.0324 1.0000 Uiso R
H111 H 0.1584 0.4062 0.6243 0.0218 1.0000 Uiso R
H121 H -0.0568 0.3590 0.5065 0.0239 1.0000 Uiso R
H141 H -0.2866 0.3050 0.7140 0.0258 1.0000 Uiso R
H151 H -0.0770 0.3549 0.8319 0.0267 1.0000 Uiso R
H171 H -0.4755 0.1205 0.4554 0.0481 1.0000 Uiso R
H172 H -0.3951 0.1212 0.5630 0.0485 1.0000 Uiso R
H173 H -0.3118 0.0851 0.4675 0.0483 1.0000 Uiso R
H181 H -0.5431 0.3541 0.5169 0.0397 1.0000 Uiso R
H182 H -0.4754 0.3539 0.6281 0.0408 1.0000 Uiso R
H183 H -0.4240 0.4749 0.5874 0.0396 1.0000 Uiso R
H193 H -0.4122 0.3003 0.3808 0.0488 1.0000 Uiso R
H192 H -0.2876 0.4205 0.4392 0.0488 1.0000 Uiso R
H191 H -0.2497 0.2662 0.3929 0.0486 1.0000 Uiso R
H251 H 0.9239 0.1922 0.9763 0.0242 1.0000 Uiso R
H261 H 1.0019 0.3813 1.1378 0.0258 1.0000 Uiso R
H301 H 1.0131 -0.0884 0.5711 0.0456 1.0000 Uiso R
H302 H 0.9505 0.0515 0.6198 0.0449 1.0000 Uiso R
H303 H 0.8408 -0.0761 0.5513 0.0451 1.0000 Uiso R
H313 H 1.1551 -0.1169 0.7674 0.0532 1.0000 Uiso R
H312 H 1.0722 -0.0880 0.8594 0.0526 1.0000 Uiso R
H311 H 1.1172 0.0344 0.8172 0.0531 1.0000 Uiso R
H321 H 0.9151 -0.3359 0.6443 0.0485 1.0000 Uiso R
H322 H 0.8244 -0.3095 0.7339 0.0475 1.0000 Uiso R
H323 H 0.7555 -0.2961 0.6280 0.0478 1.0000 Uiso R
H331 H 0.4574 0.0640 0.7004 0.0239 1.0000 Uiso R
H341 H 0.2221 0.1686 0.6688 0.0230 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.2541 0.3302 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -1.5491 0.6778 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 2_667 Zn1 N2 2_667 88.23(4) yes
O1 2_667 Zn1 N1 2_667 91.21(4) yes
N2 2_667 Zn1 N1 2_667 89.39(5) yes
O1 2_667 Zn1 O1 . 180.00 yes
N2 2_667 Zn1 O1 . 91.77(4) yes
N1 2_667 Zn1 O1 . 88.79(4) yes
O1 2_667 Zn1 N1 . 88.79(4) yes
N2 2_667 Zn1 N1 . 90.61(5) yes
N1 2_667 Zn1 N1 . 179.99 yes
O1 . Zn1 N1 . 91.21(4) yes
O1 2_667 Zn1 N2 . 91.77(4) yes
N2 2_667 Zn1 N2 . 179.99 yes
N1 2_667 Zn1 N2 . 90.61(5) yes
O1 . Zn1 N2 . 88.23(4) yes
N1 . Zn1 N2 . 89.39(5) yes
Zn1 . O1 C3 . 120.61(9) yes
Zn1 . O1 C6 . 118.61(9) yes
C3 . O1 C6 . 104.36(12) yes
O1 . C3 C4 . 105.15(13) yes
O1 . C3 H31 . 110.1 no
C4 . C3 H31 . 113.9 no
O1 . C3 H32 . 107.7 no
C4 . C3 H32 . 110.0 no
H31 . C3 H32 . 109.9 no
C3 . C4 C5 . 103.78(14) yes
C3 . C4 H41 . 109.9 no
C5 . C4 H41 . 109.1 no
C3 . C4 H42 . 112.5 no
C5 . C4 H42 . 113.5 no
H41 . C4 H42 . 108.1 no
C4 . C5 C6 . 104.20(13) yes
C4 . C5 H51 . 109.3 no
C6 . C5 H51 . 109.5 no
C4 . C5 H52 . 113.4 no
C6 . C5 H52 . 109.9 no
H51 . C5 H52 . 110.3 no
C5 . C6 O1 . 105.76(13) yes
C5 . C6 H61 . 111.1 no
O1 . C6 H61 . 107.8 no
C5 . C6 H62 . 113.4 no
O1 . C6 H62 . 108.5 no
H61 . C6 H62 . 110.1 no
C24 2_667 N1 Zn1 . 126.31(10) yes
C24 2_667 N1 C8 . 106.63(12) yes
Zn1 . N1 C8 . 127.05(9) yes
C26 2_667 C8 N1 . 109.27(13) yes
C26 2_667 C8 C9 . 124.92(13) yes
N1 . C8 C9 . 125.81(13) yes
C8 . C9 C10 . 116.63(13) yes
C8 . C9 C20 . 125.31(13) yes
C10 . C9 C20 . 118.05(13) yes
C9 . C10 C11 . 121.96(13) yes
C9 . C10 C15 . 120.19(13) yes
C11 . C10 C15 . 117.84(13) yes
C10 . C11 C12 . 120.91(13) yes
C10 . C11 H111 . 119.8 no
C12 . C11 H111 . 119.3 no
C11 . C12 C13 . 121.49(13) yes
C11 . C12 H121 . 120.5 no
C13 . C12 H121 . 118.0 no
C12 . C13 C14 . 117.06(13) yes
C12 . C13 C16 . 123.54(13) yes
C14 . C13 C16 . 119.38(13) yes
C13 . C14 C15 . 121.80(14) yes
C13 . C14 H141 . 119.5 no
C15 . C14 H141 . 118.7 no
C10 . C15 C14 . 120.89(14) yes
C10 . C15 H151 . 119.2 no
C14 . C15 H151 . 119.9 no
C13 . C16 C17 . 108.58(12) yes
C13 . C16 C18 . 109.87(12) yes
C17 . C16 C18 . 108.28(13) yes
C13 . C16 C19 . 112.35(13) yes
C17 . C16 C19 . 108.93(14) yes
C18 . C16 C19 . 108.73(13) yes
C16 . C17 H171 . 108.5 no
C16 . C17 H172 . 109.2 no
H171 . C17 H172 . 110.2 no
C16 . C17 H173 . 109.8 no
H171 . C17 H173 . 108.8 no
H172 . C17 H173 . 110.2 no
C16 . C18 H181 . 107.1 no
C16 . C18 H182 . 111.2 no
H181 . C18 H182 . 109.8 no
C16 . C18 H183 . 110.1 no
H181 . C18 H183 . 109.7 no
H182 . C18 H183 . 108.9 no
C16 . C19 H193 . 109.9 no
C16 . C19 H192 . 110.9 no
H193 . C19 H192 . 108.2 no
C16 . C19 H191 . 111.1 no
H193 . C19 H191 . 106.4 no
H192 . C19 H191 . 110.2 no
C9 . C20 N2 . 125.17(13) yes
C9 . C20 C34 . 125.53(13) yes
N2 . C20 C34 . 109.27(12) yes
C20 . N2 Zn1 . 127.25(9) yes
C20 . N2 C22 . 106.75(12) yes
Zn1 . N2 C22 . 125.94(9) yes
N2 . C22 C23 . 125.54(13) yes
N2 . C22 C33 . 110.03(12) yes
C23 . C22 C33 . 124.43(13) yes
C22 . C23 C24 . 126.14(13) yes
C22 . C23 C27 . 117.73(13) yes
C24 . C23 C27 . 116.05(13) yes
C23 . C24 N1 2_667 125.41(13) yes
C23 . C24 C25 . 124.42(13) yes
N1 2_667 C24 C25 . 110.17(13) yes
C24 . C25 C26 . 106.71(13) yes
C24 . C25 H251 . 126.0 no
C26 . C25 H251 . 127.3 no
C8 2_667 C26 C25 . 107.23(13) yes
C8 2_667 C26 H261 . 124.6 no
C25 . C26 H261 . 128.1 no
C23 . C27 C28 . 175.25(15) yes
C27 . C28 Si1 . 167.32(14) yes
C28 . Si1 C30 . 107.43(7) yes
C28 . Si1 C31 . 106.50(8) yes
C30 . Si1 C31 . 111.13(9) yes
C28 . Si1 C32 . 110.37(8) yes
C30 . Si1 C32 . 110.09(8) yes
C31 . Si1 C32 . 111.19(9) yes
Si1 . C30 H301 . 109.4 no
Si1 . C30 H302 . 107.9 no
H301 . C30 H302 . 109.6 no
Si1 . C30 H303 . 108.7 no
H301 . C30 H303 . 110.7 no
H302 . C30 H303 . 110.5 no
Si1 . C31 H313 . 107.5 no
Si1 . C31 H312 . 110.6 no
H313 . C31 H312 . 108.5 no
Si1 . C31 H311 . 109.1 no
H313 . C31 H311 . 109.7 no
H312 . C31 H311 . 111.4 no
Si1 . C32 H321 . 109.0 no
Si1 . C32 H322 . 110.9 no
H321 . C32 H322 . 109.4 no
Si1 . C32 H323 . 108.1 no
H321 . C32 H323 . 109.8 no
H322 . C32 H323 . 109.5 no
C22 . C33 C34 . 106.77(13) yes
C22 . C33 H331 . 125.1 no
C34 . C33 H331 . 128.1 no
C20 . C34 C33 . 107.17(13) yes
C20 . C34 H341 . 126.1 no
C33 . C34 H341 . 126.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 2_667 2.4089(11) yes
Zn1 N2 2_667 2.0604(12) yes
Zn1 N1 2_667 2.0515(12) yes
Zn1 O1 . 2.4089(11) yes
Zn1 N1 . 2.0515(12) yes
Zn1 N2 . 2.0604(12) yes
O1 C3 . 1.4371(19) yes
O1 C6 . 1.4416(19) yes
C3 C4 . 1.521(2) yes
C3 H31 . 0.997 no
C3 H32 . 0.974 no
C4 C5 . 1.535(3) yes
C4 H41 . 0.983 no
C4 H42 . 0.975 no
C5 C6 . 1.524(2) yes
C5 H51 . 1.013 no
C5 H52 . 0.987 no
C6 H61 . 1.003 no
C6 H62 . 0.992 no
N1 C24 2_667 1.3656(18) yes
N1 C8 . 1.3741(19) yes
C8 C26 2_667 1.451(2) yes
C8 C9 . 1.408(2) yes
C9 C10 . 1.4962(19) yes
C9 C20 . 1.409(2) yes
C10 C11 . 1.388(2) yes
C10 C15 . 1.394(2) yes
C11 C12 . 1.395(2) yes
C11 H111 . 0.979 no
C12 C13 . 1.390(2) yes
C12 H121 . 0.973 no
C13 C14 . 1.393(2) yes
C13 C16 . 1.5348(19) yes
C14 C15 . 1.384(2) yes
C14 H141 . 0.961 no
C15 H151 . 0.967 no
C16 C17 . 1.537(2) yes
C16 C18 . 1.540(2) yes
C16 C19 . 1.524(2) yes
C17 H171 . 0.967 no
C17 H172 . 0.996 no
C17 H173 . 0.987 no
C18 H181 . 1.001 no
C18 H182 . 0.987 no
C18 H183 . 0.981 no
C19 H193 . 0.994 no
C19 H192 . 0.988 no
C19 H191 . 0.972 no
C20 N2 . 1.3757(18) yes
C20 C34 . 1.445(2) yes
N2 C22 . 1.3642(18) yes
C22 C23 . 1.413(2) yes
C22 C33 . 1.442(2) yes
C23 C24 . 1.410(2) yes
C23 C27 . 1.438(2) yes
C24 C25 . 1.445(2) yes
C25 C26 . 1.352(2) yes
C25 H251 . 0.968 no
C26 H261 . 0.961 no
C27 C28 . 1.209(2) yes
C28 Si1 . 1.8408(15) yes
Si1 C30 . 1.8582(17) yes
Si1 C31 . 1.8636(18) yes
Si1 C32 . 1.8614(17) yes
C30 H301 . 0.974 no
C30 H302 . 0.964 no
C30 H303 . 0.991 no
C31 H313 . 0.973 no
C31 H312 . 0.978 no
C31 H311 . 0.971 no
C32 H321 . 0.958 no
C32 H322 . 1.003 no
C32 H323 . 0.963 no
C33 C34 . 1.356(2) yes
C33 H331 . 0.968 no
C34 H341 . 0.976 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168303156
