#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/37/4023797.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_4023797
loop_
_publ_author_name
'Arnaud Salaün'
'Clémence Mocquet'
'Romain Perochon'
'Aurélien Lecorgne'
'Barbara Le Grel'
'Michel Potel'
'Philippe Le Grel'
_publ_section_title
;
 Aza-β³-cyclotetrapeptides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8579
_journal_page_last               8582
_journal_paper_doi               10.1021/jo8013963
_journal_volume                  73
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H37 N9 O5'
_chemical_formula_sum            'C26 H37 N9 O5'
_chemical_formula_weight         555.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2005-06-09T09:53:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.443(2)
_cell_angle_beta                 105.690(2)
_cell_angle_gamma                109.490(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7920(2)
_cell_length_b                   11.7370(3)
_cell_length_c                   15.2440(6)
_cell_measurement_reflns_used    6240
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     1412.28(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.429601E-1
_diffrn_orient_matrix_UB_12      -0.875204E-1
_diffrn_orient_matrix_UB_13      -0.283966E-1
_diffrn_orient_matrix_UB_21      0.106048
_diffrn_orient_matrix_UB_22      -0.89068E-2
_diffrn_orient_matrix_UB_23      0.385926E-1
_diffrn_orient_matrix_UB_31      -0.541092E-1
_diffrn_orient_matrix_UB_32      -0.246606E-1
_diffrn_orient_matrix_UB_33      0.494858E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11698
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.69
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0941P)²+0.0099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                3986
_reflns_number_total             6460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8013963_si_003.cif
_cod_data_source_block           enk
_cod_database_code               4023797
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
N1 N 0.19832(19) 0.25346(13) 0.13173(10) 0.0447(4) Uani 1 1 d . . .
N2 N 0.17326(19) 0.22185(14) 0.39716(10) 0.0457(4) Uani 1 1 d . . .
N3 N 0.08132(19) 0.54549(14) 0.31467(12) 0.0451(4) Uani 1 1 d . . .
O4 O 0.46855(16) 0.38918(12) 0.28255(9) 0.0548(4) Uani 1 1 d . . .
O5 O -0.14007(17) 0.17271(12) 0.26808(10) 0.0607(4) Uani 1 1 d . . .
N6 N 0.26269(19) 0.61192(13) 0.19601(11) 0.0474(4) Uani 1 1 d . . .
N7 N 0.2089(2) 0.24034(14) 0.22525(10) 0.0454(4) Uani 1 1 d . . .
N8 N -0.03179(18) 0.48709(13) 0.36275(10) 0.0454(4) Uani 1 1 d . . .
O9 O -0.05379(18) 0.44508(13) 0.10659(10) 0.0632(4) Uani 1 1 d . . .
O10 O 0.31457(17) 0.57315(14) 0.43397(10) 0.0618(4) Uani 1 1 d . . .
C11 C 0.3457(2) 0.30990(16) 0.29370(12) 0.0442(4) Uani 1 1 d . . .
N12 N 0.2291(2) 0.48906(14) 0.16337(11) 0.0458(4) Uani 1 1 d . . .
C13 C 0.0692(2) 0.41420(16) 0.12093(12) 0.0453(4) Uani 1 1 d . . .
N14 N 0.08152(19) 0.30188(15) 0.38447(11) 0.0460(4) Uani 1 1 d . . .
C15 C 0.1916(3) 0.14023(17) 0.08281(14) 0.0522(5) Uani 1 1 d . . .
H15A H 0.1618 0.1441 0.0172 0.063 Uiso 1 1 calc R . .
H15B H 0.1029 0.0718 0.0934 0.063 Uiso 1 1 calc R . .
C16 C 0.2486(2) 0.58271(16) 0.35394(13) 0.0463(4) Uani 1 1 d . . .
C17 C -0.0670(2) 0.27123(16) 0.31922(13) 0.0460(4) Uani 1 1 d . . .
O18 O 0.9322(2) 0.97354(15) 0.22139(13) 0.0835(5) Uani 1 1 d . . .
H18 H 0.8869 1.0197 0.2348 0.125 Uiso 1 1 calc R . .
C19 C -0.1469(2) 0.36790(16) 0.31154(14) 0.0505(5) Uani 1 1 d . . .
H19A H -0.1867 0.3761 0.2471 0.061 Uiso 1 1 calc R . .
H19B H -0.2445 0.341 0.334 0.061 Uiso 1 1 calc R . .
C20 C 0.3571(2) 0.63987(16) 0.29396(13) 0.0503(5) Uani 1 1 d . . .
H20A H 0.4042 0.7278 0.3119 0.06 Uiso 1 1 calc R . .
H20B H 0.4506 0.6106 0.3043 0.06 Uiso 1 1 calc R . .
C21 C 0.5263(3) 0.71600(17) 0.14804(13) 0.0514(5) Uani 1 1 d . . .
N22 N 0.3142(2) 0.05825(17) 0.57995(13) 0.0669(5) Uani 1 1 d . . .
C23 C 0.0496(2) 0.28483(17) 0.08974(13) 0.0498(5) Uani 1 1 d . . .
H23A H -0.047 0.229 0.1042 0.06 Uiso 1 1 calc R . .
H23B H 0.0255 0.273 0.0233 0.06 Uiso 1 1 calc R . .
C24 C 0.3419(2) 0.28561(18) 0.39003(12) 0.0496(5) Uani 1 1 d . . .
H24A H 0.4117 0.2375 0.4114 0.06 Uiso 1 1 calc R . .
H24B H 0.3918 0.363 0.4307 0.06 Uiso 1 1 calc R . .
C25 C 0.8131(3) 0.8579(2) 0.19063(14) 0.0603(5) Uani 1 1 d . . .
C26 C 0.6459(3) 0.83113(18) 0.18536(14) 0.0560(5) Uani 1 1 d . . .
H26 H 0.6126 0.8913 0.2072 0.067 Uiso 1 1 calc R . .
C27 C 0.2329(2) 0.06974(17) 0.49513(13) 0.0514(5) Uani 1 1 d . . .
C28 C 0.3429(3) 0.69466(18) 0.13827(15) 0.0557(5) Uani 1 1 d . . .
H28A H 0.3338 0.7733 0.1515 0.067 Uiso 1 1 calc R . .
H28B H 0.2779 0.6627 0.0744 0.067 Uiso 1 1 calc R . .
C29 C 0.1814(3) 0.17943(18) 0.48748(13) 0.0558(5) Uani 1 1 d . . .
H29A H 0.0713 0.1593 0.497 0.067 Uiso 1 1 calc R . .
H29B H 0.2618 0.2452 0.5356 0.067 Uiso 1 1 calc R . .
C30 C 0.3561(3) 0.1173(2) 0.11210(15) 0.0603(5) Uani 1 1 d . . .
H30 H 0.3866 0.1143 0.1785 0.072 Uiso 1 1 calc R . .
C31 C 0.7479(3) 0.6511(2) 0.12677(17) 0.0714(7) Uani 1 1 d . . .
H31 H 0.7827 0.59 0.1082 0.086 Uiso 1 1 calc R . .
C32 C -0.1214(3) 0.56516(19) 0.38324(15) 0.0610(5) Uani 1 1 d . . .
H32A H -0.0406 0.6424 0.4167 0.092 Uiso 1 1 calc R . .
H32B H -0.192 0.5263 0.4197 0.092 Uiso 1 1 calc R . .
H32C H -0.1903 0.5779 0.3267 0.092 Uiso 1 1 calc R . .
C33 C 0.1927(3) -0.0161(2) 0.41974(16) 0.0664(6) Uani 1 1 d . . .
H33 H 0.139 -0.0043 0.3612 0.08 Uiso 1 1 calc R . .
C34 C 0.5781(3) 0.6262(2) 0.11787(16) 0.0636(6) Uani 1 1 d . . .
H34 H 0.4987 0.549 0.0915 0.076 Uiso 1 1 calc R . .
C35 C 0.8657(3) 0.7676(2) 0.16350(16) 0.0676(6) Uani 1 1 d . . .
H35 H 0.9796 0.7846 0.1697 0.081 Uiso 1 1 calc R . .
C36 C 0.4979(3) 0.2164(2) 0.09220(17) 0.0747(7) Uani 1 1 d . . .
H36A H 0.6002 0.1992 0.1123 0.112 Uiso 1 1 calc R . .
H36B H 0.514 0.2936 0.1245 0.112 Uiso 1 1 calc R . .
H36C H 0.47 0.2197 0.0272 0.112 Uiso 1 1 calc R . .
C37 C 0.3113(3) -0.1339(2) 0.5178(2) 0.0774(7) Uani 1 1 d . . .
H37 H 0.338 -0.2034 0.5279 0.093 Uiso 1 1 calc R . .
C38 C 0.3507(3) -0.0440(2) 0.5892(2) 0.0792(7) Uani 1 1 d . . .
H38 H 0.4062 -0.0543 0.6479 0.095 Uiso 1 1 calc R . .
C39 C 0.2323(3) -0.1188(2) 0.4319(2) 0.0758(7) Uani 1 1 d . . .
H39 H 0.2054 -0.1776 0.3817 0.091 Uiso 1 1 calc R . .
C40 C 0.3267(4) -0.0071(2) 0.0616(2) 0.0945(9) Uani 1 1 d . . .
H40A H 0.4297 -0.0238 0.079 0.142 Uiso 1 1 calc R . .
H40B H 0.292 -0.0064 -0.0037 0.142 Uiso 1 1 calc R . .
H40C H 0.2399 -0.0694 0.0777 0.142 Uiso 1 1 calc R . .
H3 H 0.041(2) 0.5453(18) 0.2596(15) 0.050(6) Uiso 1 1 d . . .
H14 H 0.123(3) 0.376(2) 0.4185(16) 0.077(7) Uiso 1 1 d . . .
H12 H 0.307(3) 0.4599(19) 0.1733(15) 0.062(7) Uiso 1 1 d . . .
H7 H 0.128(3) 0.182(2) 0.2390(16) 0.071(7) Uiso 1 1 d . . .
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -9 10 0.061
0 9 -10 0.135
6 9 -10 0.195
-3 -1 1 0.254
0 7 -1 0.023
0 -1 0 0.038
1 -5 6 0.126
3 -10 -1 0.135
4 3 -1 0.202
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
N7 N1 C23 108.94(14) . . ?
N7 N1 C15 109.79(14) . . ?
C23 N1 C15 111.96(14) . . ?
N14 N2 C24 108.97(14) . . ?
N14 N2 C29 109.65(14) . . ?
C24 N2 C29 111.38(15) . . ?
C16 N3 N8 121.03(16) . . ?
C16 N3 H3 121.3(14) . . ?
N8 N3 H3 116.9(14) . . ?
N12 N6 C20 109.87(14) . . ?
N12 N6 C28 111.03(15) . . ?
C20 N6 C28 114.54(14) . . ?
C11 N7 N1 120.87(16) . . ?
C11 N7 H7 118.7(15) . . ?
N1 N7 H7 120.2(15) . . ?
N3 N8 C19 110.23(14) . . ?
N3 N8 C32 110.70(14) . . ?
C19 N8 C32 112.52(15) . . ?
O4 C11 N7 124.43(17) . . ?
O4 C11 C24 120.00(16) . . ?
N7 C11 C24 115.57(17) . . ?
C13 N12 N6 119.87(16) . . ?
C13 N12 H12 118.8(15) . . ?
N6 N12 H12 121.2(15) . . ?
O9 C13 N12 124.39(18) . . ?
O9 C13 C23 120.76(16) . . ?
N12 C13 C23 114.85(16) . . ?
C17 N14 N2 120.96(16) . . ?
C17 N14 H14 117.9(15) . . ?
N2 N14 H14 121.1(15) . . ?
N1 C15 C30 113.61(16) . . ?
N1 C15 H15A 108.8 . . ?
C30 C15 H15A 108.8 . . ?
N1 C15 H15B 108.8 . . ?
C30 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
O10 C16 N3 123.48(18) . . ?
O10 C16 C20 120.43(17) . . ?
N3 C16 C20 116.09(17) . . ?
O5 C17 N14 124.99(17) . . ?
O5 C17 C19 120.06(16) . . ?
N14 C17 C19 114.95(16) . . ?
C25 O18 H18 109.5 . . ?
N8 C19 C17 113.46(15) . . ?
N8 C19 H19A 108.9 . . ?
C17 C19 H19A 108.9 . . ?
N8 C19 H19B 108.9 . . ?
C17 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N6 C20 C16 112.70(14) . . ?
N6 C20 H20A 109.1 . . ?
C16 C20 H20A 109.1 . . ?
N6 C20 H20B 109.1 . . ?
C16 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C26 C21 C34 119.0(2) . . ?
C26 C21 C28 118.50(18) . . ?
C34 C21 C28 122.47(19) . . ?
C27 N22 C38 116.5(2) . . ?
N1 C23 C13 114.07(14) . . ?
N1 C23 H23A 108.7 . . ?
C13 C23 H23A 108.7 . . ?
N1 C23 H23B 108.7 . . ?
C13 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
N2 C24 C11 114.37(15) . . ?
N2 C24 H24A 108.7 . . ?
C11 C24 H24A 108.7 . . ?
N2 C24 H24B 108.7 . . ?
C11 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
O18 C25 C26 122.2(2) . . ?
O18 C25 C35 117.8(2) . . ?
C26 C25 C35 120.0(2) . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
N22 C27 C33 122.29(19) . . ?
N22 C27 C29 115.65(18) . . ?
C33 C27 C29 122.01(18) . . ?
N6 C28 C21 117.50(15) . . ?
N6 C28 H28A 107.9 . . ?
C21 C28 H28A 107.9 . . ?
N6 C28 H28B 107.9 . . ?
C21 C28 H28B 107.9 . . ?
H28A C28 H28B 107.2 . . ?
N2 C29 C27 112.50(15) . . ?
N2 C29 H29A 109.1 . . ?
C27 C29 H29A 109.1 . . ?
N2 C29 H29B 109.1 . . ?
C27 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C36 C30 C15 111.89(18) . . ?
C36 C30 C40 110.9(2) . . ?
C15 C30 C40 107.86(19) . . ?
C36 C30 H30 108.7 . . ?
C15 C30 H30 108.7 . . ?
C40 C30 H30 108.7 . . ?
C34 C31 C35 119.8(2) . . ?
C34 C31 H31 120.1 . . ?
C35 C31 H31 120.1 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C39 C33 C27 119.5(2) . . ?
C39 C33 H33 120.3 . . ?
C27 C33 H33 120.3 . . ?
C21 C34 C31 120.3(2) . . ?
C21 C34 H34 119.9 . . ?
C31 C34 H34 119.9 . . ?
C25 C35 C31 119.7(2) . . ?
C25 C35 H35 120.1 . . ?
C31 C35 H35 120.1 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 118.3(2) . . ?
C39 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
N22 C38 C37 124.1(2) . . ?
N22 C38 H38 117.9 . . ?
C37 C38 H38 117.9 . . ?
C37 C39 C33 119.3(2) . . ?
C37 C39 H39 120.4 . . ?
C33 C39 H39 120.4 . . ?
C30 C40 H40A 109.5 . . ?
C30 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C30 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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
N1 N7 1.422(2) . ?
N1 C23 1.464(2) . ?
N1 C15 1.471(2) . ?
N2 N14 1.417(2) . ?
N2 C24 1.458(2) . ?
N2 C29 1.476(2) . ?
N3 C16 1.336(2) . ?
N3 N8 1.406(2) . ?
N3 H3 0.82(2) . ?
O4 C11 1.226(2) . ?
O5 C17 1.231(2) . ?
N6 N12 1.410(2) . ?
N6 C20 1.460(2) . ?
N6 C28 1.472(2) . ?
N7 C11 1.340(2) . ?
N7 H7 0.89(2) . ?
N8 C19 1.458(2) . ?
N8 C32 1.466(2) . ?
O9 C13 1.221(2) . ?
O10 C16 1.229(2) . ?
C11 C24 1.515(3) . ?
N12 C13 1.342(2) . ?
N12 H12 0.85(2) . ?
C13 C23 1.510(2) . ?
N14 C17 1.333(2) . ?
N14 H14 0.90(2) . ?
C15 C30 1.511(3) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 C20 1.514(3) . ?
C17 C19 1.515(2) . ?
O18 C25 1.375(3) . ?
O18 H18 0.82 . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C26 1.385(3) . ?
C21 C34 1.386(3) . ?
C21 C28 1.511(3) . ?
N22 C27 1.334(3) . ?
N22 C38 1.345(3) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.376(3) . ?
C25 C35 1.378(3) . ?
C26 H26 0.93 . ?
C27 C33 1.380(3) . ?
C27 C29 1.500(3) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 C36 1.506(3) . ?
C30 C40 1.529(3) . ?
C30 H30 0.98 . ?
C31 C34 1.389(3) . ?
C31 C35 1.390(3) . ?
C31 H31 0.93 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 C39 1.369(3) . ?
C33 H33 0.93 . ?
C34 H34 0.93 . ?
C35 H35 0.93 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 C39 1.356(4) . ?
C37 C38 1.369(4) . ?
C37 H37 0.93 . ?
C38 H38 0.93 . ?
C39 H39 0.93 . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
loop_
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1 ChemSpider 30658782
