#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/40/4024049.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_4024049
loop_
_publ_author_name
'Mateo Alajarín'
'Baltasar Bonillo'
'Pilar Sánchez-Andrada'
'Ángel Vidal'
'Delia Bautista'
_publ_section_title
;
 Intramolecular Ketenimine-Ketenimine [2 + 2] and [4 + 2] Cycloadditions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5863
_journal_page_last               5866
_journal_paper_doi               10.1021/jo0704661
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C35 H25 Cl N2'
_chemical_formula_weight         509.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.383(2)
_cell_angle_beta                 107.507(2)
_cell_angle_gamma                107.461(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6859(7)
_cell_length_b                   11.3239(7)
_cell_length_c                   12.0330(8)
_cell_measurement_reflns_used    2795
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.26
_cell_volume                     1279.27(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14195
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.177
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0297P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                3797
_reflns_number_total             5190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0704661si20070306_044258.cif
_cod_data_source_block           ibf43m
_cod_database_code               4024049
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.05237(5) -0.05949(5) 0.31736(5) 0.02460(14) Uani 1 1 d . . .
N1 N 0.19357(16) 0.47649(14) 0.66882(14) 0.0163(4) Uani 1 1 d . . .
N2 N 0.38502(16) 0.47996(14) 0.60362(14) 0.0170(4) Uani 1 1 d . . .
C1 C 0.32588(19) 0.52738(17) 0.66611(17) 0.0154(4) Uani 1 1 d . . .
C2 C 0.29868(19) 0.35252(18) 0.53201(17) 0.0163(4) Uani 1 1 d . . .
C3 C 0.3575(2) 0.28532(18) 0.46960(17) 0.0185(5) Uani 1 1 d . . .
H3 H 0.4510 0.3266 0.4738 0.022 Uiso 1 1 calc R . .
C4 C 0.2827(2) 0.15993(18) 0.40182(17) 0.0194(5) Uani 1 1 d . . .
H4 H 0.3236 0.1152 0.3593 0.023 Uiso 1 1 calc R . .
C5 C 0.1473(2) 0.10091(18) 0.39718(17) 0.0186(5) Uani 1 1 d . . .
C6 C 0.0844(2) 0.16609(17) 0.45567(17) 0.0181(5) Uani 1 1 d . . .
H6 H -0.0095 0.1241 0.4501 0.022 Uiso 1 1 calc R . .
C7 C 0.15863(19) 0.29244(17) 0.52218(17) 0.0154(4) Uani 1 1 d . . .
C8 C 0.08426(19) 0.36453(17) 0.57800(17) 0.0180(5) Uani 1 1 d . . .
H8A H 0.0214 0.3906 0.5158 0.022 Uiso 1 1 calc R . .
H8B H 0.0269 0.3098 0.6153 0.022 Uiso 1 1 calc R . .
C9 C 0.20448(19) 0.59003(17) 0.74621(17) 0.0145(4) Uani 1 1 d . . .
C10 C 0.36248(19) 0.65242(17) 0.75957(17) 0.0154(4) Uani 1 1 d . . .
C11 C 0.10987(19) 0.61968(17) 0.78451(16) 0.0145(4) Uani 1 1 d . . .
C21 C 0.47128(19) 0.66164(17) 0.87969(17) 0.0155(4) Uani 1 1 d . . .
C22 C 0.4439(2) 0.66397(18) 0.98526(18) 0.0198(5) Uani 1 1 d . . .
H22 H 0.3544 0.6621 0.9853 0.024 Uiso 1 1 calc R . .
C23 C 0.5468(2) 0.66906(18) 1.09107(19) 0.0239(5) Uani 1 1 d . . .
H23 H 0.5274 0.6710 1.1633 0.029 Uiso 1 1 calc R . .
C24 C 0.6767(2) 0.67130(18) 1.09180(19) 0.0232(5) Uani 1 1 d . . .
H24 H 0.7466 0.6743 1.1642 0.028 Uiso 1 1 calc R . .
C25 C 0.7052(2) 0.66914(18) 0.98694(19) 0.0222(5) Uani 1 1 d . . .
H25 H 0.7948 0.6708 0.9874 0.027 Uiso 1 1 calc R . .
C26 C 0.6034(2) 0.66457(18) 0.88126(18) 0.0192(5) Uani 1 1 d . . .
H26 H 0.6235 0.6634 0.8095 0.023 Uiso 1 1 calc R . .
C31 C 0.39680(19) 0.77307(17) 0.71458(17) 0.0150(4) Uani 1 1 d . . .
C32 C 0.48598(19) 0.89135(18) 0.79415(18) 0.0182(5) Uani 1 1 d . . .
H32 H 0.5342 0.8961 0.8761 0.022 Uiso 1 1 calc R . .
C33 C 0.5052(2) 1.00263(19) 0.75504(19) 0.0219(5) Uani 1 1 d . . .
H33 H 0.5660 1.0831 0.8103 0.026 Uiso 1 1 calc R . .
C34 C 0.4362(2) 0.99645(19) 0.63601(19) 0.0238(5) Uani 1 1 d . . .
H34 H 0.4482 1.0727 0.6095 0.029 Uiso 1 1 calc R . .
C35 C 0.3492(2) 0.87834(18) 0.55507(18) 0.0216(5) Uani 1 1 d . . .
H35 H 0.3026 0.8738 0.4729 0.026 Uiso 1 1 calc R . .
C36 C 0.3302(2) 0.76783(18) 0.59371(18) 0.0185(5) Uani 1 1 d . . .
H36 H 0.2714 0.6873 0.5377 0.022 Uiso 1 1 calc R . .
C41 C 0.13681(19) 0.74973(18) 0.85685(17) 0.0160(4) Uani 1 1 d . . .
C42 C 0.1012(2) 0.75960(19) 0.95892(17) 0.0207(5) Uani 1 1 d . . .
H42 H 0.0668 0.6847 0.9842 0.025 Uiso 1 1 calc R . .
C43 C 0.1150(2) 0.87676(19) 1.02401(19) 0.0251(5) Uani 1 1 d . . .
H43 H 0.0895 0.8818 1.0932 0.030 Uiso 1 1 calc R . .
C44 C 0.1657(2) 0.98658(19) 0.98910(19) 0.0260(5) Uani 1 1 d . . .
H44 H 0.1759 1.0673 1.0343 0.031 Uiso 1 1 calc R . .
C45 C 0.2016(2) 0.97854(19) 0.8883(2) 0.0261(5) Uani 1 1 d . . .
H45 H 0.2376 1.0541 0.8645 0.031 Uiso 1 1 calc R . .
C46 C 0.1855(2) 0.86069(18) 0.82140(19) 0.0208(5) Uani 1 1 d . . .
H46 H 0.2080 0.8558 0.7507 0.025 Uiso 1 1 calc R . .
C51 C -0.03239(19) 0.52266(17) 0.75763(16) 0.0150(4) Uani 1 1 d . . .
C52 C -0.15102(19) 0.55541(18) 0.71489(17) 0.0176(5) Uani 1 1 d . . .
H52 H -0.1396 0.6380 0.7016 0.021 Uiso 1 1 calc R . .
C53 C -0.2844(2) 0.46973(18) 0.69172(18) 0.0204(5) Uani 1 1 d . . .
H53 H -0.3642 0.4925 0.6606 0.024 Uiso 1 1 calc R . .
C54 C -0.3016(2) 0.35051(18) 0.71391(18) 0.0205(5) Uani 1 1 d . . .
H54 H -0.3933 0.2916 0.6985 0.025 Uiso 1 1 calc R . .
C55 C -0.1861(2) 0.31709(18) 0.75819(17) 0.0201(5) Uani 1 1 d . . .
H55 H -0.1982 0.2352 0.7736 0.024 Uiso 1 1 calc R . .
C56 C -0.0519(2) 0.40276(18) 0.78043(17) 0.0184(5) Uani 1 1 d . . .
H56 H 0.0274 0.3793 0.8115 0.022 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C1 N1 C9 94.62(14) . . ?
C1 N1 C8 122.49(16) . . ?
C9 N1 C8 138.43(15) . . ?
C1 N2 C2 112.44(16) . . ?
N2 C1 N1 129.63(17) . . ?
N2 C1 C10 137.59(17) . . ?
N1 C1 C10 92.77(15) . . ?
C3 C2 C7 119.04(17) . . ?
C3 C2 N2 117.80(17) . . ?
C7 C2 N2 123.16(17) . . ?
C4 C3 C2 121.38(18) . . ?
C5 C4 C3 118.71(18) . . ?
C4 C5 C6 121.34(18) . . ?
C4 C5 Cl1 119.86(15) . . ?
C6 C5 Cl1 118.80(15) . . ?
C7 C6 C5 119.99(18) . . ?
C6 C7 C2 119.47(18) . . ?
C6 C7 C8 118.98(17) . . ?
C2 C7 C8 121.50(17) . . ?
N1 C8 C7 106.58(15) . . ?
C11 C9 N1 131.29(17) . . ?
C11 C9 C10 139.38(17) . . ?
N1 C9 C10 89.33(14) . . ?
C21 C10 C31 114.14(15) . . ?
C21 C10 C1 111.10(15) . . ?
C31 C10 C1 114.72(16) . . ?
C21 C10 C9 115.44(15) . . ?
C31 C10 C9 114.90(15) . . ?
C1 C10 C9 82.81(13) . . ?
C9 C11 C51 121.51(17) . . ?
C9 C11 C41 123.63(17) . . ?
C51 C11 C41 114.86(16) . . ?
C22 C21 C26 119.10(18) . . ?
C22 C21 C10 123.21(17) . . ?
C26 C21 C10 117.66(17) . . ?
C21 C22 C23 120.25(19) . . ?
C24 C23 C22 120.3(2) . . ?
C23 C24 C25 119.89(19) . . ?
C24 C25 C26 120.13(19) . . ?
C25 C26 C21 120.31(19) . . ?
C32 C31 C36 118.72(18) . . ?
C32 C31 C10 120.87(17) . . ?
C36 C31 C10 120.22(17) . . ?
C33 C32 C31 120.61(19) . . ?
C34 C33 C32 120.07(19) . . ?
C33 C34 C35 119.79(19) . . ?
C36 C35 C34 120.18(19) . . ?
C35 C36 C31 120.58(18) . . ?
C46 C41 C42 118.27(18) . . ?
C46 C41 C11 122.80(18) . . ?
C42 C41 C11 118.73(18) . . ?
C43 C42 C41 120.9(2) . . ?
C44 C43 C42 120.3(2) . . ?
C45 C44 C43 119.56(19) . . ?
C44 C45 C46 120.3(2) . . ?
C45 C46 C41 120.6(2) . . ?
C56 C51 C52 118.17(18) . . ?
C56 C51 C11 122.59(17) . . ?
C52 C51 C11 119.12(17) . . ?
C53 C52 C51 121.08(18) . . ?
C52 C53 C54 119.80(18) . . ?
C55 C54 C53 120.13(18) . . ?
C54 C55 C56 120.13(18) . . ?
C55 C56 C51 120.66(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C5 1.7464(19) . ?
N1 C1 1.370(2) . ?
N1 C9 1.425(2) . ?
N1 C8 1.451(2) . ?
N2 C1 1.275(2) . ?
N2 C2 1.427(2) . ?
C1 C10 1.537(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.406(2) . ?
C3 C4 1.382(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.386(2) . ?
C7 C8 1.516(2) . ?
C9 C11 1.336(2) . ?
C9 C10 1.570(2) . ?
C10 C21 1.524(3) . ?
C10 C31 1.526(3) . ?
C11 C51 1.490(2) . ?
C11 C41 1.493(3) . ?
C21 C22 1.385(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.383(3) . ?
C25 C26 1.385(3) . ?
C31 C32 1.389(2) . ?
C31 C36 1.397(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.390(3) . ?
C35 C36 1.377(3) . ?
C41 C46 1.389(3) . ?
C41 C42 1.390(3) . ?
C42 C43 1.380(3) . ?
C43 C44 1.379(3) . ?
C44 C45 1.377(3) . ?
C45 C46 1.387(3) . ?
C51 C56 1.391(3) . ?
C51 C52 1.398(3) . ?
C52 C53 1.379(3) . ?
C53 C54 1.383(3) . ?
C54 C55 1.376(3) . ?
C55 C56 1.389(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C43 H43 Cl1 0.95 2.86 3.794(2) 169.8 1_566
C53 H53 N2 0.95 2.51 3.412(3) 158.3 1_455
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
C2 N2 C1 N1 -3.4(3) . . . . ?
C2 N2 C1 C10 177.9(2) . . . . ?
C9 N1 C1 N2 -173.6(2) . . . . ?
C8 N1 C1 N2 -13.3(3) . . . . ?
C9 N1 C1 C10 5.49(15) . . . . ?
C8 N1 C1 C10 165.77(16) . . . . ?
C1 N2 C2 C3 -173.26(17) . . . . ?
C1 N2 C2 C7 6.5(3) . . . . ?
C7 C2 C3 C4 -2.2(3) . . . . ?
N2 C2 C3 C4 177.62(17) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C3 C4 C5 Cl1 -177.41(15) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
Cl1 C5 C6 C7 178.35(15) . . . . ?
C5 C6 C7 C2 -1.5(3) . . . . ?
C5 C6 C7 C8 175.74(17) . . . . ?
C3 C2 C7 C6 3.1(3) . . . . ?
N2 C2 C7 C6 -176.69(17) . . . . ?
C3 C2 C7 C8 -174.07(17) . . . . ?
N2 C2 C7 C8 6.2(3) . . . . ?
C1 N1 C8 C7 22.8(2) . . . . ?
C9 N1 C8 C7 172.3(2) . . . . ?
C6 C7 C8 N1 163.48(17) . . . . ?
C2 C7 C8 N1 -19.4(2) . . . . ?
C1 N1 C9 C11 174.3(2) . . . . ?
C8 N1 C9 C11 19.7(4) . . . . ?
C1 N1 C9 C10 -5.37(15) . . . . ?
C8 N1 C9 C10 -160.0(2) . . . . ?
N2 C1 C10 C21 -71.5(3) . . . . ?
N1 C1 C10 C21 109.54(16) . . . . ?
N2 C1 C10 C31 59.8(3) . . . . ?
N1 C1 C10 C31 -119.15(16) . . . . ?
N2 C1 C10 C9 174.0(2) . . . . ?
N1 C1 C10 C9 -5.01(14) . . . . ?
C11 C9 C10 C21 75.2(3) . . . . ?
N1 C9 C10 C21 -105.17(16) . . . . ?
C11 C9 C10 C31 -60.8(3) . . . . ?
N1 C9 C10 C31 118.77(16) . . . . ?
C11 C9 C10 C1 -174.8(2) . . . . ?
N1 C9 C10 C1 4.81(13) . . . . ?
N1 C9 C11 C51 6.5(3) . . . . ?
C10 C9 C11 C51 -174.0(2) . . . . ?
N1 C9 C11 C41 -173.77(18) . . . . ?
C10 C9 C11 C41 5.7(4) . . . . ?
C31 C10 C21 C22 112.1(2) . . . . ?
C1 C10 C21 C22 -116.3(2) . . . . ?
C9 C10 C21 C22 -24.3(3) . . . . ?
C31 C10 C21 C26 -69.6(2) . . . . ?
C1 C10 C21 C26 62.0(2) . . . . ?
C9 C10 C21 C26 154.05(16) . . . . ?
C26 C21 C22 C23 0.0(3) . . . . ?
C10 C21 C22 C23 178.28(17) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C21 -0.2(3) . . . . ?
C22 C21 C26 C25 0.3(3) . . . . ?
C10 C21 C26 C25 -178.12(17) . . . . ?
C21 C10 C31 C32 -22.5(2) . . . . ?
C1 C10 C31 C32 -152.29(17) . . . . ?
C9 C10 C31 C32 114.17(19) . . . . ?
C21 C10 C31 C36 162.47(17) . . . . ?
C1 C10 C31 C36 32.6(2) . . . . ?
C9 C10 C31 C36 -60.9(2) . . . . ?
C36 C31 C32 C33 1.9(3) . . . . ?
C10 C31 C32 C33 -173.22(17) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C33 C34 C35 C36 0.8(3) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C32 C31 C36 C35 -2.1(3) . . . . ?
C10 C31 C36 C35 173.08(18) . . . . ?
C9 C11 C41 C46 52.3(3) . . . . ?
C51 C11 C41 C46 -127.95(19) . . . . ?
C9 C11 C41 C42 -133.0(2) . . . . ?
C51 C11 C41 C42 46.7(2) . . . . ?
C46 C41 C42 C43 -0.6(3) . . . . ?
C11 C41 C42 C43 -175.53(17) . . . . ?
C41 C42 C43 C44 -0.5(3) . . . . ?
C42 C43 C44 C45 0.5(3) . . . . ?
C43 C44 C45 C46 0.7(3) . . . . ?
C44 C45 C46 C41 -1.8(3) . . . . ?
C42 C41 C46 C45 1.8(3) . . . . ?
C11 C41 C46 C45 176.47(17) . . . . ?
C9 C11 C51 C56 50.9(3) . . . . ?
C41 C11 C51 C56 -128.87(19) . . . . ?
C9 C11 C51 C52 -133.3(2) . . . . ?
C41 C11 C51 C52 47.0(2) . . . . ?
C56 C51 C52 C53 -2.3(3) . . . . ?
C11 C51 C52 C53 -178.36(17) . . . . ?
C51 C52 C53 C54 1.7(3) . . . . ?
C52 C53 C54 C55 -0.4(3) . . . . ?
C53 C54 C55 C56 -0.2(3) . . . . ?
C54 C55 C56 C51 -0.4(3) . . . . ?
C52 C51 C56 C55 1.7(3) . . . . ?
C11 C51 C56 C55 177.56(17) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 20576441
