#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/53/4025371.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_4025371
loop_
_publ_author_name
'Todd W. Hudnall'
'Eric J. Moorhead'
'Dmitry G. Gusev'
'Christopher W. Bielawski'
_publ_section_title
;
 N,N'-Diamidoketenimines via Coupling of Isocyanides to an N-Heterocyclic
 Carbene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2763
_journal_page_last               2766
_journal_paper_doi               10.1021/jo100427g
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         N,N-(Dipp)-2,4-Oxo-3,3-(Me2)-1-CN-(CH2-C6H5)
_chemical_formula_sum            'C38 H47 N3 O2'
_chemical_formula_weight         577.79
_chemical_name_common            6-KetoDipp-Benzylisocyanide
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.700(4)
_cell_length_b                   11.334(2)
_cell_length_c                   18.171(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3348.8(14)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9935
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          .311
_exptl_crystal_size_mid          .286
_exptl_crystal_size_min          .220
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0462
_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)+(0.0750P)²+1.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                4670
_reflns_number_total             5886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100427g_si_003_2.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3348.9(12)
_cod_database_code               4025371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.43441(7) 0.42709(11) 0.19110(7) 0.0235(3) Uani 1 1 d . . .
O1 O 0.31121(7) 0.45246(10) 0.08943(7) 0.0400(3) Uani 1 1 d . . .
C1 C 0.50469(9) 0.35782(13) 0.23281(9) 0.0250(3) Uani 1 1 d . . .
N2 N 0.49601(8) 0.23359(11) 0.22462(7) 0.0251(3) Uani 1 1 d . . .
O2 O 0.42629(7) 0.07135(10) 0.16194(7) 0.0394(3) Uani 1 1 d . . .
C2 C 0.57608(10) 0.40485(14) 0.27816(10) 0.0324(4) Uani 1 1 d . . .
N3 N 0.64497(9) 0.44423(12) 0.31942(8) 0.0362(3) Uani 1 1 d . . .
C3 C 0.36723(9) 0.38640(14) 0.12796(9) 0.0270(3) Uani 1 1 d . . .
C4 C 0.36308(9) 0.25555(13) 0.10837(9) 0.0259(3) Uani 1 1 d . . .
C5 C 0.43041(10) 0.17882(14) 0.16703(9) 0.0277(4) Uani 1 1 d . . .
C6 C 0.36818(11) 0.24179(15) 0.02618(10) 0.0360(4) Uani 1 1 d . . .
H6A H 0.4206 0.2697 0.0294 0.054 Uiso 1 1 calc R . .
H6B H 0.3252 0.2870 -0.0131 0.054 Uiso 1 1 calc R . .
H6C H 0.3620 0.1601 0.0110 0.054 Uiso 1 1 calc R . .
C7 C 0.27962(10) 0.21137(16) 0.10435(11) 0.0375(4) Uani 1 1 d . . .
H7A H 0.2771 0.2204 0.1559 0.056 Uiso 1 1 calc R . .
H7B H 0.2731 0.1296 0.0894 0.056 Uiso 1 1 calc R . .
H7C H 0.2364 0.2565 0.0653 0.056 Uiso 1 1 calc R . .
C8 C 0.67109(12) 0.45203(16) 0.40696(10) 0.0437(5) Uani 1 1 d . . .
H8A H 0.7224 0.4093 0.4325 0.052 Uiso 1 1 calc R . .
H8B H 0.6302 0.4134 0.4217 0.052 Uiso 1 1 calc R . .
C9 C 0.68299(10) 0.57629(15) 0.43897(9) 0.0321(4) Uani 1 1 d . . .
C10 C 0.75054(10) 0.60532(16) 0.50812(10) 0.0355(4) Uani 1 1 d . . .
H10A H 0.7914 0.5495 0.5323 0.043 Uiso 1 1 calc R . .
C11 C 0.75750(11) 0.71678(16) 0.54129(10) 0.0396(4) Uani 1 1 d . . .
H11A H 0.8025 0.7350 0.5881 0.048 Uiso 1 1 calc R . .
C12 C 0.69823(12) 0.80069(16) 0.50547(11) 0.0426(4) Uani 1 1 d . . .
H12A H 0.7030 0.8755 0.5280 0.051 Uiso 1 1 calc R . .
C13 C 0.63158(12) 0.77336(16) 0.43591(11) 0.0438(5) Uani 1 1 d . . .
H13A H 0.5918 0.8303 0.4111 0.053 Uiso 1 1 calc R . .
C14 C 0.62385(11) 0.66203(15) 0.40314(10) 0.0374(4) Uani 1 1 d . . .
H14A H 0.5785 0.6442 0.3565 0.045 Uiso 1 1 calc R . .
C15 C 0.43593(9) 0.54987(13) 0.21427(9) 0.0263(3) Uani 1 1 d . . .
C16 C 0.40286(10) 0.57734(15) 0.27040(9) 0.0325(4) Uani 1 1 d . . .
C17 C 0.40131(11) 0.69623(16) 0.28930(11) 0.0432(5) Uani 1 1 d . . .
H17A H 0.3790 0.7184 0.3258 0.052 Uiso 1 1 calc R . .
C18 C 0.43225(12) 0.78142(16) 0.25482(12) 0.0483(5) Uani 1 1 d . . .
H18A H 0.4302 0.8603 0.2681 0.058 Uiso 1 1 calc R . .
C19 C 0.46626(11) 0.75125(15) 0.20080(11) 0.0430(5) Uani 1 1 d . . .
H19A H 0.4880 0.8098 0.1790 0.052 Uiso 1 1 calc R . .
C20 C 0.46835(10) 0.63382(14) 0.17854(10) 0.0326(4) Uani 1 1 d . . .
C21 C 0.36860(11) 0.48260(17) 0.30768(10) 0.0393(4) Uani 1 1 d . . .
H21A H 0.3884 0.4064 0.2970 0.047 Uiso 1 1 calc R . .
C22 C 0.39910(13) 0.4954(2) 0.39858(11) 0.0574(6) Uani 1 1 d . . .
H22A H 0.4581 0.4972 0.4217 0.086 Uiso 1 1 calc R . .
H22B H 0.3801 0.4297 0.4200 0.086 Uiso 1 1 calc R . .
H22C H 0.3782 0.5674 0.4112 0.086 Uiso 1 1 calc R . .
C23 C 0.27464(12) 0.4794(2) 0.26875(12) 0.0539(5) Uani 1 1 d . . .
H23A H 0.2569 0.4713 0.2118 0.081 Uiso 1 1 calc R . .
H23B H 0.2530 0.5513 0.2806 0.081 Uiso 1 1 calc R . .
H23C H 0.2550 0.4136 0.2894 0.081 Uiso 1 1 calc R . .
C24 C 0.50261(11) 0.60036(16) 0.11738(11) 0.0403(4) Uani 1 1 d . . .
H24A H 0.5035 0.5140 0.1152 0.048 Uiso 1 1 calc R . .
C25 C 0.59070(13) 0.6432(3) 0.14147(13) 0.0682(7) Uani 1 1 d . . .
H25A H 0.6240 0.6144 0.1940 0.102 Uiso 1 1 calc R . .
H25B H 0.5916 0.7279 0.1417 0.102 Uiso 1 1 calc R . .
H25C H 0.6121 0.6143 0.1038 0.102 Uiso 1 1 calc R . .
C26 C 0.44726(12) 0.64414(19) 0.03388(11) 0.0492(5) Uani 1 1 d . . .
H26A H 0.3923 0.6158 0.0204 0.074 Uiso 1 1 calc R . .
H26B H 0.4676 0.6153 -0.0045 0.074 Uiso 1 1 calc R . .
H26C H 0.4471 0.7288 0.0333 0.074 Uiso 1 1 calc R . .
C27 C 0.56562(9) 0.16465(13) 0.27686(9) 0.0272(4) Uani 1 1 d . . .
C28 C 0.62374(10) 0.12727(14) 0.24750(10) 0.0306(4) Uani 1 1 d . . .
C29 C 0.69065(10) 0.06291(15) 0.29955(10) 0.0372(4) Uani 1 1 d . . .
H29A H 0.7296 0.0344 0.2816 0.045 Uiso 1 1 calc R . .
C30 C 0.69993(11) 0.04101(16) 0.37716(11) 0.0401(4) Uani 1 1 d . . .
H30A H 0.7454 -0.0011 0.4112 0.048 Uiso 1 1 calc R . .
C31 C 0.64225(11) 0.08108(15) 0.40516(10) 0.0366(4) Uani 1 1 d . . .
H31A H 0.6501 0.0666 0.4581 0.044 Uiso 1 1 calc R . .
C32 C 0.57283(10) 0.14256(13) 0.35556(9) 0.0295(4) Uani 1 1 d . . .
C33 C 0.61738(11) 0.15533(16) 0.16348(10) 0.0365(4) Uani 1 1 d . . .
H33A H 0.5683 0.2042 0.1374 0.044 Uiso 1 1 calc R . .
C34 C 0.60640(15) 0.04331(19) 0.11364(12) 0.0571(6) Uani 1 1 d . . .
H34A H 0.5594 0.0005 0.1131 0.086 Uiso 1 1 calc R . .
H34B H 0.6546 -0.0051 0.1367 0.086 Uiso 1 1 calc R . .
H34C H 0.5983 0.0641 0.0598 0.086 Uiso 1 1 calc R . .
C35 C 0.69189(12) 0.22688(19) 0.16616(12) 0.0495(5) Uani 1 1 d . . .
H35A H 0.6972 0.2966 0.1978 0.074 Uiso 1 1 calc R . .
H35B H 0.6844 0.2490 0.1127 0.074 Uiso 1 1 calc R . .
H35C H 0.7407 0.1799 0.1896 0.074 Uiso 1 1 calc R . .
C36 C 0.50684(11) 0.18056(15) 0.38421(10) 0.0341(4) Uani 1 1 d . . .
H36A H 0.4831 0.2542 0.3565 0.041 Uiso 1 1 calc R . .
C37 C 0.43790(13) 0.09007(19) 0.36114(13) 0.0532(5) Uani 1 1 d . . .
H37A H 0.4178 0.0749 0.3046 0.080 Uiso 1 1 calc R . .
H37B H 0.3940 0.1200 0.3742 0.080 Uiso 1 1 calc R . .
H37C H 0.4584 0.0181 0.3900 0.080 Uiso 1 1 calc R . .
C38 C 0.53894(13) 0.20490(19) 0.47379(11) 0.0473(5) Uani 1 1 d . . .
H38A H 0.5825 0.2620 0.4882 0.071 Uiso 1 1 calc R . .
H38B H 0.5595 0.1331 0.5028 0.071 Uiso 1 1 calc R . .
H38C H 0.4951 0.2350 0.4869 0.071 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'
O O 0.0106 0.0060 '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
C3 N1 C1 123.59(13) . . ?
C3 N1 C15 118.54(12) . . ?
C1 N1 C15 117.79(12) . . ?
C2 C1 N1 122.31(14) . . ?
C2 C1 N2 120.30(14) . . ?
N1 C1 N2 117.39(13) . . ?
C5 N2 C1 123.74(13) . . ?
C5 N2 C27 120.07(12) . . ?
C1 N2 C27 115.93(12) . . ?
N3 C2 C1 176.66(17) . . ?
C2 N3 C8 119.36(16) . . ?
O1 C3 N1 121.05(14) . . ?
O1 C3 C4 120.78(14) . . ?
N1 C3 C4 118.15(13) . . ?
C5 C4 C3 116.24(13) . . ?
C5 C4 C7 108.67(13) . . ?
C3 C4 C7 106.63(13) . . ?
C5 C4 C6 106.99(13) . . ?
C3 C4 C6 108.07(12) . . ?
C7 C4 C6 110.20(14) . . ?
O2 C5 N2 121.20(14) . . ?
O2 C5 C4 120.72(14) . . ?
N2 C5 C4 118.07(13) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 114.16(14) . . ?
N3 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N3 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C14 C9 C10 118.59(16) . . ?
C14 C9 C8 120.60(15) . . ?
C10 C9 C8 120.66(15) . . ?
C11 C10 C9 120.46(16) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C12 C11 C10 120.36(16) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 119.63(17) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 120.25(17) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C9 120.70(16) . . ?
C13 C14 H14A 119.6 . . ?
C9 C14 H14A 119.6 . . ?
C20 C15 C16 123.72(15) . . ?
C20 C15 N1 118.85(14) . . ?
C16 C15 N1 117.42(14) . . ?
C17 C16 C15 116.75(16) . . ?
C17 C16 C21 121.59(16) . . ?
C15 C16 C21 121.64(15) . . ?
C18 C17 C16 121.06(18) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 120.85(17) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C18 C19 C20 120.70(17) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 C15 116.89(16) . . ?
C19 C20 C24 121.13(16) . . ?
C15 C20 C24 121.96(15) . . ?
C16 C21 C22 112.46(16) . . ?
C16 C21 C23 111.32(16) . . ?
C22 C21 C23 110.94(15) . . ?
C16 C21 H21A 107.3 . . ?
C22 C21 H21A 107.3 . . ?
C23 C21 H21A 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 111.83(17) . . ?
C20 C24 C26 111.28(15) . . ?
C25 C24 C26 111.35(15) . . ?
C20 C24 H24A 107.4 . . ?
C25 C24 H24A 107.4 . . ?
C26 C24 H24A 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 123.28(14) . . ?
C28 C27 N2 118.42(13) . . ?
C32 C27 N2 118.25(14) . . ?
C29 C28 C27 117.09(15) . . ?
C29 C28 C33 119.79(15) . . ?
C27 C28 C33 123.11(14) . . ?
C30 C29 C28 120.99(16) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C29 C30 C31 120.70(16) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C30 C31 C32 121.14(16) . . ?
C30 C31 H31A 119.4 . . ?
C32 C31 H31A 119.4 . . ?
C31 C32 C27 116.76(15) . . ?
C31 C32 C36 121.53(14) . . ?
C27 C32 C36 121.69(14) . . ?
C28 C33 C34 111.31(15) . . ?
C28 C33 C35 110.96(15) . . ?
C34 C33 C35 111.42(16) . . ?
C28 C33 H33A 107.6 . . ?
C34 C33 H33A 107.6 . . ?
C35 C33 H33A 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C37 110.90(14) . . ?
C32 C36 C38 113.94(15) . . ?
C37 C36 C38 109.68(15) . . ?
C32 C36 H36A 107.3 . . ?
C37 C36 H36A 107.3 . . ?
C38 C36 H36A 107.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 C3 1.366(2) . ?
N1 C1 1.412(2) . ?
N1 C15 1.4511(19) . ?
O1 C3 1.2187(19) . ?
C1 C2 1.318(2) . ?
C1 N2 1.4179(19) . ?
N2 C5 1.367(2) . ?
N2 C27 1.451(2) . ?
O2 C5 1.2216(19) . ?
C2 N3 1.235(2) . ?
N3 C8 1.473(2) . ?
C3 C4 1.520(2) . ?
C4 C5 1.520(2) . ?
C4 C7 1.534(2) . ?
C4 C6 1.539(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.507(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.388(2) . ?
C9 C10 1.389(2) . ?
C10 C11 1.384(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.375(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.381(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.379(3) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C20 1.397(2) . ?
C15 C16 1.397(2) . ?
C16 C17 1.394(2) . ?
C16 C21 1.518(3) . ?
C17 C18 1.377(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.382(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.396(2) . ?
C19 H19A 0.9300 . ?
C20 C24 1.510(3) . ?
C21 C22 1.528(3) . ?
C21 C23 1.529(3) . ?
C21 H21A 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.523(3) . ?
C24 C26 1.528(3) . ?
C24 H24A 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.399(2) . ?
C27 C32 1.407(2) . ?
C28 C29 1.394(2) . ?
C28 C33 1.520(2) . ?
C29 C30 1.376(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.385(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.390(2) . ?
C31 H31A 0.9300 . ?
C32 C36 1.517(2) . ?
C33 C34 1.527(3) . ?
C33 C35 1.532(3) . ?
C33 H33A 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.521(3) . ?
C36 C38 1.522(2) . ?
C36 H36A 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659182
