#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/30/7103000.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_7103000
loop_
_publ_author_name
'Gandon, Vincent'
'Aubert, Corinne'
'Malacria, Max'
'Vollhardt, K Peter C'
_publ_section_title
;
 Cobalt-mediated regio- and stereoselective assembly of dienamides by
 hydroaminative alkyne coupling of alpha,omega-diynes.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1599
_journal_page_last               1601
_journal_paper_doi               10.1039/b716841a
_journal_year                    2008
_chemical_formula_moiety         'C25 H27 N O2 Si '
_chemical_formula_sum            'C25 H27 N O2 Si'
_chemical_formula_weight         401.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Sep 26 16:55:58 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 101.663(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.559(2)
_cell_length_b                   10.626(1)
_cell_length_c                   15.443(2)
_cell_measurement_reflns_used    3124
_cell_measurement_temperature    160.2
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.5
_cell_volume                     2179.2(5)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.054'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9935
_diffrn_measured_fraction_theta_max 0.9935
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9889
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             856.00
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.540
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2825
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00063|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0565
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                2825
_reflns_number_total             3973
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            b716841a.txt
_cod_data_source_block           Vincent_Gandon_vgad56_at_-
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C25 H27 N O2 Si '
_cod_database_code               7103000
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.76910(4) -0.01301(6) 0.52571(4) 0.0285(2) Uani 1.00 d . . .
O1 O 0.9113(1) 0.3472(1) 0.51652(10) 0.0376(4) Uani 1.00 d . . .
O2 O 0.7701(1) 0.0594(1) 0.30697(9) 0.0336(4) Uani 1.00 d . . .
N1 N 0.8241(1) 0.1929(2) 0.4254(1) 0.0253(4) Uani 1.00 d . . .
C1 C 0.6524(1) 0.3843(2) 0.3707(1) 0.0287(6) Uani 1.00 d . . .
C2 C 0.6751(1) 0.3683(2) 0.4584(1) 0.0269(6) Uani 1.00 d . . .
C3 C 0.6823(2) 0.4703(2) 0.5276(1) 0.0332(6) Uani 1.00 d . . .
C4 C 0.6164(2) 0.4418(2) 0.5949(1) 0.0408(7) Uani 1.00 d . . .
C5 C 0.6314(2) 0.3094(2) 0.6314(1) 0.0370(6) Uani 1.00 d . . .
C6 C 0.6156(1) 0.2122(2) 0.5574(1) 0.0313(6) Uani 1.00 d . . .
C7 C 0.6863(1) 0.2380(2) 0.4955(1) 0.0254(5) Uani 1.00 d . . .
C8 C 0.7536(1) 0.1528(2) 0.4795(1) 0.0250(5) Uani 1.00 d . . .
C9 C 0.6502(2) -0.1024(2) 0.4893(2) 0.0404(7) Uani 1.00 d . . .
C10 C 0.8068(2) -0.0084(2) 0.6482(2) 0.0438(7) Uani 1.00 d . . .
C11 C 0.8704(2) -0.0961(2) 0.4834(2) 0.0454(7) Uani 1.00 d . . .
C12 C 0.8966(1) 0.2877(2) 0.4480(1) 0.0271(5) Uani 1.00 d . . .
C13 C 0.9491(1) 0.2964(2) 0.3728(1) 0.0274(5) Uani 1.00 d . . .
C14 C 1.0284(2) 0.3726(2) 0.3616(1) 0.0345(6) Uani 1.00 d . . .
C15 C 1.0646(2) 0.3566(2) 0.2844(2) 0.0398(7) Uani 1.00 d . . .
C16 C 1.0215(2) 0.2709(2) 0.2208(1) 0.0393(7) Uani 1.00 d . . .
C17 C 0.9412(2) 0.1963(2) 0.2317(1) 0.0341(6) Uani 1.00 d . . .
C18 C 0.9070(1) 0.2098(2) 0.3093(1) 0.0267(5) Uani 1.00 d . . .
C19 C 0.8258(1) 0.1420(2) 0.3423(1) 0.0256(5) Uani 1.00 d . . .
C20 C 0.6337(2) 0.5018(2) 0.3191(1) 0.0291(6) Uani 1.00 d . . .
C21 C 0.6925(2) 0.6092(2) 0.3378(1) 0.0385(7) Uani 1.00 d . . .
C22 C 0.6729(2) 0.7156(2) 0.2845(2) 0.0459(7) Uani 1.00 d . . .
C23 C 0.5939(2) 0.7160(2) 0.2121(2) 0.0447(7) Uani 1.00 d . . .
C24 C 0.5352(2) 0.6104(2) 0.1927(2) 0.0416(7) Uani 1.00 d . . .
C25 C 0.5551(2) 0.5042(2) 0.2447(1) 0.0332(6) Uani 1.00 d . . .
H1 H 0.6475 0.3092 0.3368 0.0345 Uiso 1.00 calc . . .
H2 H 0.7504 0.4774 0.5579 0.0401 Uiso 1.00 calc . . .
H3 H 0.6611 0.5477 0.4990 0.0401 Uiso 1.00 calc . . .
H4 H 0.6328 0.4997 0.6425 0.0492 Uiso 1.00 calc . . .
H5 H 0.5478 0.4520 0.5668 0.0492 Uiso 1.00 calc . . .
H6 H 0.6980 0.3016 0.6650 0.0443 Uiso 1.00 calc . . .
H7 H 0.5846 0.2942 0.6683 0.0443 Uiso 1.00 calc . . .
H8 H 0.6284 0.1306 0.5821 0.0377 Uiso 1.00 calc . . .
H9 H 0.5480 0.2167 0.5254 0.0377 Uiso 1.00 calc . . .
H10 H 0.5974 -0.0615 0.5102 0.0485 Uiso 1.00 calc . . .
H11 H 0.6345 -0.1056 0.4265 0.0485 Uiso 1.00 calc . . .
H12 H 0.6585 -0.1853 0.5123 0.0485 Uiso 1.00 calc . . .
H13 H 0.8142 -0.0918 0.6706 0.0528 Uiso 1.00 calc . . .
H14 H 0.8689 0.0352 0.6647 0.0528 Uiso 1.00 calc . . .
H15 H 0.7564 0.0340 0.6718 0.0528 Uiso 1.00 calc . . .
H16 H 0.8772 -0.1792 0.5066 0.0552 Uiso 1.00 calc . . .
H17 H 0.8532 -0.0996 0.4207 0.0552 Uiso 1.00 calc . . .
H18 H 0.9320 -0.0520 0.5012 0.0552 Uiso 1.00 calc . . .
H19 H 1.0568 0.4329 0.4048 0.0415 Uiso 1.00 calc . . .
H20 H 1.1202 0.4057 0.2752 0.0478 Uiso 1.00 calc . . .
H21 H 1.0475 0.2629 0.1683 0.0471 Uiso 1.00 calc . . .
H22 H 0.9108 0.1381 0.1874 0.0408 Uiso 1.00 calc . . .
H23 H 0.7469 0.6098 0.3872 0.0463 Uiso 1.00 calc . . .
H24 H 0.7137 0.7885 0.2979 0.0552 Uiso 1.00 calc . . .
H25 H 0.5803 0.7889 0.1761 0.0540 Uiso 1.00 calc . . .
H26 H 0.4808 0.6104 0.1432 0.0502 Uiso 1.00 calc . . .
H27 H 0.5146 0.4313 0.2299 0.0398 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Si Si 0.082 0.070
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 SI1 C9 109.73(10) . . . ?
C8 SI1 C10 110.21(10) . . . ?
C8 SI1 C11 110.02(10) . . . ?
C9 SI1 C10 111.4(1) . . . ?
C9 SI1 C11 107.9(1) . . . ?
C10 SI1 C11 107.4(1) . . . ?
C8 N1 C12 125.2(2) . . . ?
C8 N1 C19 123.3(2) . . . ?
C12 N1 C19 111.5(2) . . . ?
C2 C1 C20 129.3(2) . . . ?
C1 C2 C3 126.3(2) . . . ?
C1 C2 C7 119.4(2) . . . ?
C3 C2 C7 114.0(2) . . . ?
C2 C3 C4 112.0(2) . . . ?
C3 C4 C5 112.6(2) . . . ?
C4 C5 C6 111.2(2) . . . ?
C5 C6 C7 109.9(2) . . . ?
C2 C7 C6 112.5(2) . . . ?
C2 C7 C8 125.0(2) . . . ?
C6 C7 C8 122.5(2) . . . ?
SI1 C8 N1 116.9(1) . . . ?
SI1 C8 C7 125.7(1) . . . ?
N1 C8 C7 117.3(2) . . . ?
O1 C12 N1 125.1(2) . . . ?
O1 C12 C13 129.0(2) . . . ?
N1 C12 C13 105.9(2) . . . ?
C12 C13 C14 130.0(2) . . . ?
C12 C13 C18 108.6(2) . . . ?
C14 C13 C18 121.3(2) . . . ?
C13 C14 C15 117.1(2) . . . ?
C14 C15 C16 121.3(2) . . . ?
C15 C16 C17 121.4(2) . . . ?
C16 C17 C18 117.2(2) . . . ?
C13 C18 C17 121.6(2) . . . ?
C13 C18 C19 107.9(2) . . . ?
C17 C18 C19 130.5(2) . . . ?
O2 C19 N1 124.7(2) . . . ?
O2 C19 C18 129.2(2) . . . ?
N1 C19 C18 106.1(2) . . . ?
C1 C20 C21 123.7(2) . . . ?
C1 C20 C25 118.5(2) . . . ?
C21 C20 C25 117.7(2) . . . ?
C20 C21 C22 120.8(2) . . . ?
C21 C22 C23 120.3(2) . . . ?
C22 C23 C24 119.6(2) . . . ?
C23 C24 C25 120.3(2) . . . ?
C20 C25 C24 121.2(2) . . . ?
C2 C1 H1 115.253 . . . no
C20 C1 H1 115.406 . . . no
C2 C3 H2 108.824 . . . no
C2 C3 H3 108.842 . . . no
C4 C3 H2 108.870 . . . no
C4 C3 H3 108.835 . . . no
H2 C3 H3 109.448 . . . no
C3 C4 H4 108.616 . . . no
C3 C4 H5 108.666 . . . no
C5 C4 H4 108.661 . . . no
C5 C4 H5 108.742 . . . no
H4 C4 H5 109.545 . . . no
C4 C5 H6 109.044 . . . no
C4 C5 H7 109.022 . . . no
C6 C5 H6 108.976 . . . no
C6 C5 H7 108.994 . . . no
H6 C5 H7 109.548 . . . no
C5 C6 H8 109.406 . . . no
C5 C6 H9 109.355 . . . no
C7 C6 H8 109.334 . . . no
C7 C6 H9 109.285 . . . no
H8 C6 H9 109.548 . . . no
SI1 C9 H10 109.353 . . . no
SI1 C9 H11 109.262 . . . no
SI1 C9 H12 109.403 . . . no
H10 C9 H11 109.513 . . . no
H10 C9 H12 109.719 . . . no
H11 C9 H12 109.575 . . . no
SI1 C10 H13 109.446 . . . no
SI1 C10 H14 109.449 . . . no
SI1 C10 H15 109.362 . . . no
H13 C10 H14 109.602 . . . no
H13 C10 H15 109.484 . . . no
H14 C10 H15 109.483 . . . no
SI1 C11 H16 109.346 . . . no
SI1 C11 H17 109.308 . . . no
SI1 C11 H18 109.441 . . . no
H16 C11 H17 109.464 . . . no
H16 C11 H18 109.656 . . . no
H17 C11 H18 109.611 . . . no
C13 C14 H19 121.452 . . . no
C15 C14 H19 121.463 . . . no
C14 C15 H20 119.369 . . . no
C16 C15 H20 119.350 . . . no
C15 C16 H21 119.330 . . . no
C17 C16 H21 119.225 . . . no
C16 C17 H22 121.474 . . . no
C18 C17 H22 121.315 . . . no
C20 C21 H23 119.556 . . . no
C22 C21 H23 119.661 . . . no
C21 C22 H24 119.938 . . . no
C23 C22 H24 119.763 . . . no
C22 C23 H25 120.215 . . . no
C24 C23 H25 120.178 . . . no
C23 C24 H26 119.818 . . . no
C25 C24 H26 119.857 . . . no
C20 C25 H27 119.292 . . . no
C24 C25 H27 119.465 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
SI1 C8 1.897(2) . . yes
SI1 C9 1.857(2) . . yes
SI1 C10 1.858(2) . . yes
SI1 C11 1.859(2) . . yes
O1 C12 1.214(2) . . yes
O2 C19 1.213(2) . . yes
N1 C8 1.454(2) . . yes
N1 C12 1.401(3) . . yes
N1 C19 1.397(3) . . yes
C1 C2 1.338(3) . . yes
C1 C20 1.475(3) . . yes
C2 C3 1.511(3) . . yes
C2 C7 1.494(3) . . yes
C3 C4 1.531(3) . . yes
C4 C5 1.514(3) . . yes
C5 C6 1.523(3) . . yes
C6 C7 1.510(3) . . yes
C7 C8 1.343(3) . . yes
C12 C13 1.482(3) . . yes
C13 C14 1.384(3) . . yes
C13 C18 1.382(3) . . yes
C14 C15 1.388(3) . . yes
C15 C16 1.380(3) . . yes
C16 C17 1.385(3) . . yes
C17 C18 1.377(3) . . yes
C18 C19 1.490(3) . . yes
C20 C21 1.388(3) . . yes
C20 C25 1.401(3) . . yes
C21 C22 1.393(3) . . yes
C22 C23 1.382(3) . . yes
C23 C24 1.374(3) . . yes
C24 C25 1.380(3) . . yes
C1 H1 0.950 . . no
C3 H2 0.950 . . no
C3 H3 0.950 . . no
C4 H4 0.950 . . no
C4 H5 0.949 . . no
C5 H6 0.950 . . no
C5 H7 0.949 . . no
C6 H8 0.949 . . no
C6 H9 0.950 . . no
C9 H10 0.949 . . no
C9 H11 0.951 . . no
C9 H12 0.948 . . no
C10 H13 0.949 . . no
C10 H14 0.949 . . no
C10 H15 0.951 . . no
C11 H16 0.950 . . no
C11 H17 0.950 . . no
C11 H18 0.948 . . no
C14 H19 0.949 . . no
C15 H20 0.950 . . no
C16 H21 0.951 . . no
C17 H22 0.951 . . no
C21 H23 0.948 . . no
C22 H24 0.950 . . no
C23 H25 0.950 . . no
C24 H26 0.950 . . no
C25 H27 0.949 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 C17 3.297(3) . 4_555 ?
O1 C16 3.443(3) . 4_555 ?
O1 C14 3.530(3) . 3_766 ?
O2 C5 3.281(3) . 4_554 ?
O2 C4 3.509(3) . 4_554 ?
O2 C15 3.597(3) . 2_745 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
SI1 C8 N1 C12 -113.9(2) 1_555 1_555 1_555 1_555 yes
SI1 C8 N1 C19 67.7(2) 1_555 1_555 1_555 1_555 yes
SI1 C8 C7 C2 -179.9(1) 1_555 1_555 1_555 1_555 yes
SI1 C8 C7 C6 2.6(3) 1_555 1_555 1_555 1_555 yes
O1 C12 N1 C8 1.6(3) 1_555 1_555 1_555 1_555 yes
O1 C12 N1 C19 -179.9(2) 1_555 1_555 1_555 1_555 yes
O1 C12 C13 C14 0.8(4) 1_555 1_555 1_555 1_555 yes
O1 C12 C13 C18 179.7(2) 1_555 1_555 1_555 1_555 yes
O2 C19 N1 C8 -0.7(3) 1_555 1_555 1_555 1_555 yes
O2 C19 N1 C12 -179.3(2) 1_555 1_555 1_555 1_555 yes
O2 C19 C18 C13 179.6(2) 1_555 1_555 1_555 1_555 yes
O2 C19 C18 C17 -0.9(4) 1_555 1_555 1_555 1_555 yes
N1 C8 SI1 C9 -122.7(1) 1_555 1_555 1_555 1_555 yes
N1 C8 SI1 C10 114.2(2) 1_555 1_555 1_555 1_555 yes
N1 C8 SI1 C11 -4.1(2) 1_555 1_555 1_555 1_555 yes
N1 C8 C7 C2 3.3(3) 1_555 1_555 1_555 1_555 yes
N1 C8 C7 C6 -174.2(2) 1_555 1_555 1_555 1_555 yes
N1 C12 C13 C14 -178.4(2) 1_555 1_555 1_555 1_555 yes
N1 C12 C13 C18 0.5(2) 1_555 1_555 1_555 1_555 yes
N1 C19 C18 C13 -0.1(2) 1_555 1_555 1_555 1_555 yes
N1 C19 C18 C17 179.3(2) 1_555 1_555 1_555 1_555 yes
C1 C2 C3 C4 126.4(2) 1_555 1_555 1_555 1_555 yes
C1 C2 C7 C6 -122.3(2) 1_555 1_555 1_555 1_555 yes
C1 C2 C7 C8 60.0(3) 1_555 1_555 1_555 1_555 yes
C1 C20 C21 C22 177.7(2) 1_555 1_555 1_555 1_555 yes
C1 C20 C25 C24 -178.6(2) 1_555 1_555 1_555 1_555 yes
C2 C1 C20 C21 44.2(3) 1_555 1_555 1_555 1_555 yes
C2 C1 C20 C25 -138.9(2) 1_555 1_555 1_555 1_555 yes
C2 C3 C4 C5 49.0(3) 1_555 1_555 1_555 1_555 yes
C2 C7 C6 C5 -56.3(2) 1_555 1_555 1_555 1_555 yes
C3 C2 C1 C20 3.3(3) 1_555 1_555 1_555 1_555 yes
C3 C2 C7 C6 52.5(2) 1_555 1_555 1_555 1_555 yes
C3 C2 C7 C8 -125.3(2) 1_555 1_555 1_555 1_555 yes
C3 C4 C5 C6 -54.4(2) 1_555 1_555 1_555 1_555 yes
C4 C3 C2 C7 -47.9(2) 1_555 1_555 1_555 1_555 yes
C4 C5 C6 C7 57.3(2) 1_555 1_555 1_555 1_555 yes
C5 C6 C7 C8 121.5(2) 1_555 1_555 1_555 1_555 yes
C7 C2 C1 C20 177.3(2) 1_555 1_555 1_555 1_555 yes
C7 C8 SI1 C9 60.5(2) 1_555 1_555 1_555 1_555 yes
C7 C8 SI1 C10 -62.6(2) 1_555 1_555 1_555 1_555 yes
C7 C8 SI1 C11 179.1(2) 1_555 1_555 1_555 1_555 yes
C7 C8 N1 C12 63.2(3) 1_555 1_555 1_555 1_555 yes
C7 C8 N1 C19 -115.2(2) 1_555 1_555 1_555 1_555 yes
C8 N1 C12 C13 -179.2(2) 1_555 1_555 1_555 1_555 yes
C8 N1 C19 C18 179.1(2) 1_555 1_555 1_555 1_555 yes
C12 N1 C19 C18 0.4(2) 1_555 1_555 1_555 1_555 yes
C12 C13 C14 C15 177.8(2) 1_555 1_555 1_555 1_555 yes
C12 C13 C18 C17 -179.8(2) 1_555 1_555 1_555 1_555 yes
C12 C13 C18 C19 -0.2(2) 1_555 1_555 1_555 1_555 yes
C13 C12 N1 C19 -0.6(2) 1_555 1_555 1_555 1_555 yes
C13 C14 C15 C16 1.7(3) 1_555 1_555 1_555 1_555 yes
C13 C18 C17 C16 1.7(3) 1_555 1_555 1_555 1_555 yes
C14 C13 C18 C17 -0.7(3) 1_555 1_555 1_555 1_555 yes
C14 C13 C18 C19 178.8(2) 1_555 1_555 1_555 1_555 yes
C14 C15 C16 C17 -0.7(4) 1_555 1_555 1_555 1_555 yes
C15 C14 C13 C18 -1.0(3) 1_555 1_555 1_555 1_555 yes
C15 C16 C17 C18 -1.0(3) 1_555 1_555 1_555 1_555 yes
C16 C17 C18 C19 -177.7(2) 1_555 1_555 1_555 1_555 yes
C20 C21 C22 C23 0.2(3) 1_555 1_555 1_555 1_555 yes
C20 C25 C24 C23 1.3(3) 1_555 1_555 1_555 1_555 yes
C21 C20 C25 C24 -1.5(3) 1_555 1_555 1_555 1_555 yes
C21 C22 C23 C24 -0.4(3) 1_555 1_555 1_555 1_555 yes
C22 C21 C20 C25 0.7(3) 1_555 1_555 1_555 1_555 yes
C22 C23 C24 C25 -0.4(3) 1_555 1_555 1_555 1_555 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21195008
