#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/66/7106640.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_7106640
loop_
_publ_author_name
'Raymond C. F. Jones'
'James N. Iley'
'Maria Sanchis-Amat'
'Xiaohui Zhang'
'Vickie McKee'
'Simon J. Coles'
'Thomas Gelbrich'
_publ_section_title
;
 Imidazolium ylides from a conjugate addition-proton transfer route and
 their cycloaddition reactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              7965
_journal_paper_doi               10.1039/c1cc12255j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C21 H25 N3 O6'
_chemical_formula_weight         415.44
_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                100.18(3)
_cell_angle_beta                 108.98(3)
_cell_angle_gamma                90.44(3)
_cell_formula_units_Z            4
_cell_length_a                   11.331(2)
_cell_length_b                   13.023(3)
_cell_length_c                   15.005(3)
_cell_measurement_reflns_used    21725
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      1.00
_cell_volume                     2055.8(9)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'CAMERON (Watkin, Pearce 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7560
_diffrn_reflns_theta_full        20.76
_diffrn_reflns_theta_max         20.76
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.9901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         4048
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1927P)²+2.7954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2628
_refine_ls_wR_factor_ref         0.3028
_reflns_number_gt                2645
_reflns_number_total             4048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12255j.txt
_cod_data_source_block           01src383
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        2055.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106640
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
C1 C -0.4815(9) 1.2466(7) -0.7205(6) 0.037(2) Uani 1 1 d . . .
C2 C -0.6062(9) 1.2031(8) -0.7615(7) 0.052(3) Uani 1 1 d . . .
H2 H -0.6402 1.1629 -0.7274 0.062 Uiso 1 1 calc R . .
C3 C -0.6784(10) 1.2187(8) -0.8509(7) 0.055(3) Uani 1 1 d . . .
H3 H -0.7620 1.1887 -0.8780 0.066 Uiso 1 1 calc R . .
C4 C -0.6320(12) 1.2769(9) -0.9017(8) 0.067(3) Uani 1 1 d . . .
H4 H -0.6835 1.2878 -0.9629 0.081 Uiso 1 1 calc R . .
C5 C -0.5085(11) 1.3198(8) -0.8625(8) 0.064(3) Uani 1 1 d . . .
H5 H -0.4746 1.3584 -0.8977 0.077 Uiso 1 1 calc R . .
C6 C -0.4349(10) 1.3057(7) -0.7711(6) 0.044(3) Uani 1 1 d . . .
H6 H -0.3520 1.3371 -0.7435 0.053 Uiso 1 1 calc R . .
C7 C -0.4017(8) 1.2314(7) -0.6225(6) 0.037(2) Uani 1 1 d . . .
H7A H -0.4312 1.1653 -0.6101 0.045 Uiso 1 1 calc R . .
H7B H -0.3143 1.2247 -0.6215 0.045 Uiso 1 1 calc R . .
C8 C -0.5275(8) 1.3258(6) -0.5356(6) 0.031(2) Uani 1 1 d . . .
H8A H -0.5712 1.2559 -0.5483 0.038 Uiso 1 1 calc R . .
H8B H -0.5796 1.3683 -0.5801 0.038 Uiso 1 1 calc R . .
C9 C -0.4997(7) 1.3793(6) -0.4322(6) 0.032(2) Uani 1 1 d . . .
H9A H -0.4766 1.4549 -0.4224 0.038 Uiso 1 1 calc R . .
H9B H -0.5712 1.3695 -0.4095 0.038 Uiso 1 1 calc R . .
C10 C -0.3187(7) 1.3066(6) -0.4516(6) 0.027(2) Uani 1 1 d . . .
H10 H -0.2880 1.2347 -0.4557 0.032 Uiso 1 1 calc R . .
C11 C -0.2031(8) 1.3894(6) -0.4089(6) 0.028(2) Uani 1 1 d . . .
H11 H -0.1238 1.3527 -0.3927 0.034 Uiso 1 1 calc R . .
C12 C -0.2017(8) 1.4603(7) -0.4783(6) 0.029(2) Uani 1 1 d . . .
C13 C -0.1428(9) 1.4786(7) -0.6112(7) 0.040(2) Uani 1 1 d . . .
H13A H -0.2262 1.4988 -0.6455 0.060 Uiso 1 1 calc R . .
H13B H -0.1077 1.4391 -0.6574 0.060 Uiso 1 1 calc R . .
H13C H -0.0881 1.5416 -0.5761 0.060 Uiso 1 1 calc R . .
C14 C -0.2196(8) 1.4494(7) -0.3167(6) 0.030(2) Uani 1 1 d . . .
H14 H -0.2667 1.5119 -0.3333 0.036 Uiso 1 1 calc R . .
C15 C -0.0959(9) 1.4891(6) -0.2386(6) 0.030(2) Uani 1 1 d . . .
C16 C -0.0024(12) 1.5852(11) -0.0843(9) 0.092(4) Uani 1 1 d U . .
H16A H 0.0600 1.5331 -0.0725 0.137 Uiso 1 1 calc R . .
H16B H -0.0223 1.6100 -0.0256 0.137 Uiso 1 1 calc R . .
H16C H 0.0310 1.6443 -0.1032 0.137 Uiso 1 1 calc R . .
C17 C -0.3061(7) 1.3759(6) -0.2909(6) 0.025(2) Uani 1 1 d . . .
C18 C -0.3728(8) 1.4229(7) -0.2220(6) 0.034(2) Uani 1 1 d . . .
H18A H -0.3443 1.4975 -0.1961 0.041 Uiso 1 1 calc R . .
H18B H -0.4644 1.4177 -0.2553 0.041 Uiso 1 1 calc R . .
C19 C -0.3412(8) 1.3617(7) -0.1426(6) 0.032(2) Uani 1 1 d . . .
C20 C -0.2336(8) 1.2921(7) -0.2426(6) 0.029(2) Uani 1 1 d . . .
C21 C -0.2048(9) 1.2149(7) -0.0974(7) 0.044(3) Uani 1 1 d . . .
H21A H -0.2160 1.2366 -0.0349 0.066 Uiso 1 1 calc R . .
H21B H -0.1154 1.2121 -0.0885 0.066 Uiso 1 1 calc R . .
H21C H -0.2474 1.1456 -0.1277 0.066 Uiso 1 1 calc R . .
C27 C 0.0147(8) 1.1529(7) 0.2691(6) 0.035(2) Uani 1 1 d . . .
C28 C -0.1060(9) 1.1846(8) 0.2287(7) 0.051(3) Uani 1 1 d . . .
H28 H -0.1345 1.2433 0.2613 0.061 Uiso 1 1 calc R . .
C29 C -0.1834(10) 1.1296(9) 0.1411(7) 0.059(3) Uani 1 1 d . . .
H29 H -0.2666 1.1493 0.1157 0.071 Uiso 1 1 calc R . .
C30 C -0.1441(10) 1.0497(9) 0.0914(7) 0.052(3) Uani 1 1 d . . .
H30 H -0.1981 1.0136 0.0309 0.062 Uiso 1 1 calc R . .
C31 C -0.0246(11) 1.0204(8) 0.1292(7) 0.054(3) Uani 1 1 d . . .
H31 H 0.0058 0.9649 0.0943 0.064 Uiso 1 1 calc R . .
C32 C 0.0514(9) 1.0726(8) 0.2186(7) 0.045(3) Uani 1 1 d . . .
H32 H 0.1330 1.0501 0.2449 0.053 Uiso 1 1 calc R . .
C33 C 0.0994(8) 1.2117(7) 0.3656(6) 0.036(2) Uani 1 1 d . . .
H33A H 0.1864 1.2157 0.3651 0.044 Uiso 1 1 calc R . .
H33B H 0.0735 1.2840 0.3765 0.044 Uiso 1 1 calc R . .
C34 C -0.0293(8) 1.1583(7) 0.4550(6) 0.030(2) Uani 1 1 d . . .
H34A H -0.0835 1.0977 0.4112 0.036 Uiso 1 1 calc R . .
H34B H -0.0703 1.2234 0.4416 0.036 Uiso 1 1 calc R . .
C35 C -0.0030(7) 1.1495(6) 0.5569(6) 0.027(2) Uani 1 1 d . . .
H35A H -0.0742 1.1702 0.5792 0.033 Uiso 1 1 calc R . .
H35B H 0.0170 1.0778 0.5672 0.033 Uiso 1 1 calc R . .
C36 C 0.1797(7) 1.2124(6) 0.5384(6) 0.027(2) Uani 1 1 d . . .
H36 H 0.2101 1.2828 0.5333 0.033 Uiso 1 1 calc R . .
C37 C 0.2961(7) 1.1486(6) 0.5849(6) 0.024(2) Uani 1 1 d . . .
H37 H 0.3755 1.1932 0.6021 0.029 Uiso 1 1 calc R . .
C38 C 0.3006(8) 1.0497(7) 0.5181(6) 0.025(2) Uani 1 1 d . . .
C39 C 0.3554(9) 0.9738(7) 0.3846(6) 0.039(2) Uani 1 1 d . . .
H39A H 0.4072 0.9245 0.4199 0.058 Uiso 1 1 calc R . .
H39B H 0.3931 0.9938 0.3394 0.058 Uiso 1 1 calc R . .
H39C H 0.2713 0.9407 0.3493 0.058 Uiso 1 1 calc R . .
C40 C 0.2778(7) 1.1260(6) 0.6758(5) 0.026(2) Uani 1 1 d . . .
H40 H 0.2315 1.0558 0.6592 0.032 Uiso 1 1 calc R . .
C41 C 0.3980(9) 1.1229(6) 0.7574(6) 0.028(2) Uani 1 1 d . . .
C42 C 0.4854(9) 1.1072(10) 0.9202(7) 0.065(3) Uani 1 1 d . . .
H42A H 0.5327 1.0487 0.9031 0.097 Uiso 1 1 calc R . .
H42B H 0.4580 1.0953 0.9734 0.097 Uiso 1 1 calc R . .
H42C H 0.5388 1.1723 0.9398 0.097 Uiso 1 1 calc R . .
C43 C 0.1884(8) 1.2095(6) 0.6990(6) 0.025(2) Uani 1 1 d . . .
C44 C 0.1190(8) 1.1892(7) 0.7647(6) 0.036(2) Uani 1 1 d . . .
H44A H 0.0277 1.1820 0.7301 0.043 Uiso 1 1 calc R . .
H44B H 0.1441 1.1237 0.7885 0.043 Uiso 1 1 calc R . .
C45 C 0.1511(8) 1.2799(7) 0.8466(6) 0.034(2) Uani 1 1 d . . .
C46 C 0.2640(8) 1.3142(7) 0.7520(6) 0.032(2) Uani 1 1 d . . .
C47 C 0.2926(9) 1.4464(7) 0.8995(6) 0.046(3) Uani 1 1 d . . .
H47A H 0.3837 1.4487 0.9160 0.068 Uiso 1 1 calc R . .
H47B H 0.2708 1.4517 0.9582 0.068 Uiso 1 1 calc R . .
H47C H 0.2603 1.5050 0.8679 0.068 Uiso 1 1 calc R . .
N1 N -0.4039(6) 1.3174(5) -0.5454(5) 0.0279(18) Uani 1 1 d . . .
N2 N -0.3901(6) 1.3208(5) -0.3842(5) 0.0299(18) Uani 1 1 d . . .
N3 N -0.2581(6) 1.2902(5) -0.1587(5) 0.0309(18) Uani 1 1 d . . .
N4 N 0.0948(6) 1.1601(5) 0.4450(5) 0.0289(18) Uani 1 1 d . . .
N5 N 0.1072(6) 1.2248(5) 0.6048(5) 0.0277(18) Uani 1 1 d . . .
N6 N 0.2371(7) 1.3478(5) 0.8348(5) 0.0307(18) Uani 1 1 d . . .
O1 O -0.2323(5) 1.5478(5) -0.4728(4) 0.0359(16) Uani 1 1 d . . .
O2 O -0.1525(5) 1.4138(4) -0.5438(4) 0.0329(15) Uani 1 1 d . . .
O3 O 0.0051(6) 1.4792(5) -0.2446(4) 0.0454(18) Uani 1 1 d . . .
O4 O -0.1147(6) 1.5382(6) -0.1602(5) 0.074(3) Uani 1 1 d . . .
O5 O -0.3785(6) 1.3711(5) -0.0747(5) 0.0492(18) Uani 1 1 d . . .
O6 O -0.1636(5) 1.2348(5) -0.2715(4) 0.0365(16) Uani 1 1 d . . .
O7 O 0.2644(5) 0.9628(4) 0.5224(4) 0.0320(15) Uani 1 1 d . . .
O8 O 0.3475(5) 1.0657(4) 0.4513(4) 0.0321(15) Uani 1 1 d . . .
O9 O 0.5006(6) 1.1300(5) 0.7526(4) 0.0413(17) Uani 1 1 d . . .
O10 O 0.3770(6) 1.1148(6) 0.8379(4) 0.0515(19) Uani 1 1 d . . .
O11 O 0.1114(6) 1.2964(5) 0.9131(5) 0.0504(19) Uani 1 1 d . . .
O12 O 0.3364(6) 1.3608(4) 0.7251(4) 0.0365(16) Uani 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 0.0000 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
C6 C1 C2 118.8(9) . . ?
C6 C1 C7 120.4(8) . . ?
C2 C1 C7 120.8(8) . . ?
C3 C2 C1 120.0(9) . . ?
C2 C3 C4 121.3(10) . . ?
C3 C4 C5 119.4(10) . . ?
C4 C5 C6 119.7(11) . . ?
C1 C6 C5 120.7(9) . . ?
N1 C7 C1 113.2(7) . . ?
N1 C8 C9 103.5(6) . . ?
N2 C9 C8 99.9(6) . . ?
N1 C10 N2 107.5(6) . . ?
N1 C10 C11 114.7(6) . . ?
N2 C10 C11 107.1(6) . . ?
C12 C11 C14 112.2(7) . . ?
C12 C11 C10 111.5(7) . . ?
C14 C11 C10 103.8(6) . . ?
O1 C12 O2 124.0(8) . . ?
O1 C12 C11 125.3(8) . . ?
O2 C12 C11 110.6(7) . . ?
C15 C14 C11 113.0(7) . . ?
C15 C14 C17 116.3(7) . . ?
C11 C14 C17 105.2(7) . . ?
O3 C15 O4 122.8(9) . . ?
O3 C15 C14 126.4(8) . . ?
O4 C15 C14 110.8(8) . . ?
N2 C17 C20 105.5(6) . . ?
N2 C17 C18 114.1(7) . . ?
C20 C17 C18 103.2(6) . . ?
N2 C17 C14 104.1(6) . . ?
C20 C17 C14 111.1(6) . . ?
C18 C17 C14 118.3(7) . . ?
C19 C18 C17 106.8(7) . . ?
O5 C19 N3 124.0(8) . . ?
O5 C19 C18 128.3(9) . . ?
N3 C19 C18 107.7(8) . . ?
O6 C20 N3 124.3(8) . . ?
O6 C20 C17 126.6(8) . . ?
N3 C20 C17 109.1(7) . . ?
C32 C27 C28 117.7(9) . . ?
C32 C27 C33 122.4(9) . . ?
C28 C27 C33 119.9(9) . . ?
C29 C28 C27 119.5(10) . . ?
C30 C29 C28 121.6(10) . . ?
C29 C30 C31 119.0(10) . . ?
C30 C31 C32 119.5(10) . . ?
C27 C32 C31 122.6(10) . . ?
N4 C33 C27 111.7(7) . . ?
N4 C34 C35 103.5(6) . . ?
N5 C35 C34 100.9(6) . . ?
N4 C36 N5 106.8(6) . . ?
N4 C36 C37 115.0(6) . . ?
N5 C36 C37 105.9(6) . . ?
C38 C37 C40 111.4(7) . . ?
C38 C37 C36 111.6(6) . . ?
C40 C37 C36 104.9(6) . . ?
O7 C38 O8 122.2(7) . . ?
O7 C38 C37 124.9(8) . . ?
O8 C38 C37 112.8(7) . . ?
C41 C40 C37 114.5(7) . . ?
C41 C40 C43 114.8(6) . . ?
C37 C40 C43 104.5(6) . . ?
O9 C41 O10 122.8(8) . . ?
O9 C41 C40 125.2(8) . . ?
O10 C41 C40 112.0(8) . . ?
N5 C43 C44 113.9(7) . . ?
N5 C43 C46 107.7(6) . . ?
C44 C43 C46 102.8(7) . . ?
N5 C43 C40 104.3(6) . . ?
C44 C43 C40 117.9(7) . . ?
C46 C43 C40 110.0(7) . . ?
C45 C44 C43 107.4(7) . . ?
O11 C45 N6 123.1(9) . . ?
O11 C45 C44 128.6(9) . . ?
N6 C45 C44 108.2(8) . . ?
O12 C46 N6 124.8(8) . . ?
O12 C46 C43 126.0(8) . . ?
N6 C46 C43 109.2(8) . . ?
C10 N1 C8 106.2(6) . . ?
C10 N1 C7 113.1(6) . . ?
C8 N1 C7 112.4(6) . . ?
C17 N2 C10 107.8(6) . . ?
C17 N2 C9 115.5(6) . . ?
C10 N2 C9 103.8(6) . . ?
C19 N3 C20 113.1(7) . . ?
C19 N3 C21 124.8(7) . . ?
C20 N3 C21 122.1(7) . . ?
C36 N4 C34 105.4(6) . . ?
C36 N4 C33 112.9(7) . . ?
C34 N4 C33 112.6(6) . . ?
C43 N5 C36 108.7(6) . . ?
C43 N5 C35 116.2(6) . . ?
C36 N5 C35 104.7(6) . . ?
C46 N6 C45 112.3(8) . . ?
C46 N6 C47 122.0(8) . . ?
C45 N6 C47 125.6(7) . . ?
C12 O2 C13 114.1(6) . . ?
C15 O4 C16 114.6(8) . . ?
C38 O8 C39 115.9(6) . . ?
C41 O10 C42 116.8(7) . . ?
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
C1 C6 1.382(13) . ?
C1 C2 1.412(13) . ?
C1 C7 1.503(12) . ?
C2 C3 1.377(13) . ?
C3 C4 1.375(15) . ?
C4 C5 1.398(15) . ?
C5 C6 1.399(13) . ?
C7 N1 1.467(10) . ?
C8 N1 1.458(10) . ?
C8 C9 1.513(11) . ?
C9 N2 1.506(10) . ?
C10 N1 1.456(10) . ?
C10 N2 1.476(10) . ?
C10 C11 1.573(11) . ?
C11 C12 1.513(12) . ?
C11 C14 1.531(11) . ?
C12 O1 1.190(9) . ?
C12 O2 1.339(10) . ?
C13 O2 1.457(10) . ?
C14 C15 1.521(12) . ?
C14 C17 1.546(11) . ?
C15 O3 1.183(9) . ?
C15 O4 1.317(10) . ?
C16 O4 1.445(14) . ?
C17 N2 1.466(10) . ?
C17 C20 1.517(12) . ?
C17 C18 1.519(11) . ?
C18 C19 1.497(12) . ?
C19 O5 1.212(10) . ?
C19 N3 1.376(11) . ?
C20 O6 1.222(10) . ?
C20 N3 1.379(11) . ?
C21 N3 1.462(11) . ?
C27 C32 1.332(12) . ?
C27 C28 1.402(13) . ?
C27 C33 1.515(12) . ?
C28 C29 1.385(14) . ?
C29 C30 1.337(14) . ?
C30 C31 1.373(14) . ?
C31 C32 1.385(13) . ?
C33 N4 1.482(10) . ?
C34 N4 1.462(10) . ?
C34 C35 1.485(11) . ?
C35 N5 1.478(10) . ?
C36 N4 1.459(10) . ?
C36 N5 1.474(10) . ?
C36 C37 1.595(11) . ?
C37 C38 1.498(11) . ?
C37 C40 1.522(11) . ?
C38 O7 1.221(9) . ?
C38 O8 1.323(10) . ?
C39 O8 1.440(10) . ?
C40 C41 1.513(12) . ?
C40 C43 1.562(11) . ?
C41 O9 1.192(9) . ?
C41 O10 1.327(10) . ?
C42 O10 1.450(11) . ?
C43 N5 1.464(10) . ?
C43 C44 1.502(11) . ?
C43 C46 1.543(12) . ?
C44 C45 1.492(12) . ?
C45 O11 1.209(10) . ?
C45 N6 1.385(12) . ?
C46 O12 1.224(10) . ?
C46 N6 1.372(11) . ?
C47 N6 1.462(11) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181989
