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#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/01/4310153.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_4310153
loop_
_publ_author_name
'Timothy E. Patten'
'Christina Troeltzsch'
'Marilyn M. Olmstead'
_publ_section_title
;
Copper(I) and -(II) Complexes of Neutral and
Deprotonated N-(2,6-Diisopropylphenyl)-3-[bis(2-pyridylmethyl)amino]propanamide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9197
_journal_page_last               9206
_journal_paper_doi               10.1021/ic0505697
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C54 H66 Cl2 Cu2 Li2 N8 O2, 2(C2 H3 N)'
_chemical_formula_sum            'C58 H72 Cl2 Cu2 Li2 N10 O2'
_chemical_formula_weight         1153.12
_chemical_name_common            '[Li(DIPMAP)Cu(I)Cl]2.2CH3CN'
_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                 100.160(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3087(8)
_cell_length_b                   22.191(2)
_cell_length_c                   12.8290(9)
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.2
_cell_volume                     2888.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40807
_diffrn_reflns_theta_full        31.52
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         9296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0409P)²+1.4212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                6406
_reflns_number_total             9296
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0505697si20050413_115909.cif
_cod_data_source_block           mn1188
_cod_original_cell_volume        2888.69(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4310153
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
Cu1 Cu 0.32862(2) 0.146330(10) 0.853845(17) 0.01708(6) Uani 1 1 d . . .
Cl1 Cl 0.20490(5) 0.20487(2) 0.92029(4) 0.02623(11) Uani 1 1 d . . .
Li1 Li 0.5696(3) -0.04531(13) 0.9657(2) 0.0171(6) Uani 1 1 d . . .
O1 O 0.48291(12) 0.02446(5) 0.89317(9) 0.0142(2) Uani 1 1 d . . .
N1 N 0.43000(14) 0.10034(6) 0.77543(11) 0.0133(3) Uani 1 1 d . . .
N2 N 0.63837(14) -0.08076(6) 0.82401(12) 0.0152(3) Uani 1 1 d . . .
N3 N 0.77739(15) -0.04205(7) 1.01296(12) 0.0175(3) Uani 1 1 d . . .
N4 N 0.44355(15) -0.12027(7) 0.92826(12) 0.0177(3) Uani 1 1 d . . .
C1 C 0.43724(17) 0.12736(7) 0.67434(13) 0.0140(3) Uani 1 1 d . . .
C2 C 0.53734(18) 0.16980(8) 0.66746(14) 0.0169(3) Uani 1 1 d . . .
C3 C 0.53590(19) 0.20000(8) 0.57170(15) 0.0196(4) Uani 1 1 d . . .
H3 H 0.6028 0.2287 0.5662 0.024 Uiso 1 1 calc R . .
C4 C 0.43900(19) 0.18889(8) 0.48497(14) 0.0191(4) Uani 1 1 d . . .
H4 H 0.4393 0.2099 0.4205 0.023 Uiso 1 1 calc R . .
C5 C 0.34114(18) 0.14696(8) 0.49202(14) 0.0175(3) Uani 1 1 d . . .
H5 H 0.2747 0.1395 0.4320 0.021 Uiso 1 1 calc R . .
C6 C 0.33887(17) 0.11569(8) 0.58587(14) 0.0157(3) Uani 1 1 d . . .
C7 C 0.64204(19) 0.18563(9) 0.76258(15) 0.0224(4) Uani 1 1 d . . .
H7 H 0.6394 0.1543 0.8182 0.027 Uiso 1 1 calc R . .
C8 C 0.7810(2) 0.18585(10) 0.73584(18) 0.0301(5) Uani 1 1 d . . .
H8A H 0.7994 0.1465 0.7069 0.045 Uiso 1 1 calc R . .
H8B H 0.8454 0.1939 0.8002 0.045 Uiso 1 1 calc R . .
H8C H 0.7872 0.2173 0.6833 0.045 Uiso 1 1 calc R . .
C9 C 0.6091(2) 0.24660(10) 0.80802(18) 0.0321(5) Uani 1 1 d . . .
H9A H 0.6097 0.2781 0.7545 0.048 Uiso 1 1 calc R . .
H9B H 0.6749 0.2561 0.8708 0.048 Uiso 1 1 calc R . .
H9C H 0.5216 0.2446 0.8277 0.048 Uiso 1 1 calc R . .
C10 C 0.22724(18) 0.07111(8) 0.59126(15) 0.0208(4) Uani 1 1 d . . .
H10 H 0.2509 0.0474 0.6582 0.025 Uiso 1 1 calc R . .
C11 C 0.2077(2) 0.02654(9) 0.49835(18) 0.0302(5) Uani 1 1 d . . .
H11A H 0.1799 0.0485 0.4319 0.045 Uiso 1 1 calc R . .
H11B H 0.1398 -0.0029 0.5077 0.045 Uiso 1 1 calc R . .
H11C H 0.2908 0.0056 0.4961 0.045 Uiso 1 1 calc R . .
C12 C 0.0999(2) 0.10563(10) 0.59641(18) 0.0297(4) Uani 1 1 d . . .
H12A H 0.1127 0.1310 0.6599 0.045 Uiso 1 1 calc R . .
H12B H 0.0284 0.0769 0.5994 0.045 Uiso 1 1 calc R . .
H12C H 0.0772 0.1310 0.5333 0.045 Uiso 1 1 calc R . .
C13 C 0.48691(16) 0.04808(7) 0.80377(13) 0.0130(3) Uani 1 1 d . . .
C14 C 0.56077(19) 0.01566(8) 0.72731(14) 0.0180(3) Uani 1 1 d . . .
H14A H 0.6541 0.0286 0.7426 0.022 Uiso 1 1 calc R . .
H14B H 0.5238 0.0289 0.6544 0.022 Uiso 1 1 calc R . .
C15 C 0.55660(18) -0.05336(8) 0.73059(13) 0.0170(3) Uani 1 1 d . . .
H15A H 0.4641 -0.0662 0.7281 0.020 Uiso 1 1 calc R . .
H15B H 0.5856 -0.0692 0.6663 0.020 Uiso 1 1 calc R . .
C16 C 0.78002(17) -0.07051(8) 0.83073(14) 0.0185(3) Uani 1 1 d . . .
H16A H 0.7941 -0.0329 0.7926 0.022 Uiso 1 1 calc R . .
H16B H 0.8187 -0.1042 0.7961 0.022 Uiso 1 1 calc R . .
C17 C 0.84868(17) -0.06555(8) 0.94504(14) 0.0173(3) Uani 1 1 d . . .
C18 C 0.98040(18) -0.08201(9) 0.97529(16) 0.0217(4) Uani 1 1 d . . .
H18 H 1.0282 -0.0988 0.9254 0.026 Uiso 1 1 calc R . .
C19 C 1.04009(19) -0.07337(9) 1.07947(16) 0.0253(4) Uani 1 1 d . . .
H19 H 1.1296 -0.0845 1.1024 0.030 Uiso 1 1 calc R . .
C20 C 0.96784(19) -0.04832(9) 1.15008(16) 0.0244(4) Uani 1 1 d . . .
H20 H 1.0070 -0.0416 1.2219 0.029 Uiso 1 1 calc R . .
C21 C 0.83770(18) -0.03341(9) 1.11369(15) 0.0205(4) Uani 1 1 d . . .
H21 H 0.7883 -0.0162 1.1622 0.025 Uiso 1 1 calc R . .
C22 C 0.61280(18) -0.14604(8) 0.82774(14) 0.0177(3) Uani 1 1 d . . .
H22A H 0.6841 -0.1653 0.8787 0.021 Uiso 1 1 calc R . .
H22B H 0.6138 -0.1637 0.7570 0.021 Uiso 1 1 calc R . .
C23 C 0.48202(18) -0.15941(8) 0.86016(14) 0.0171(3) Uani 1 1 d . . .
C24 C 0.4085(2) -0.21061(8) 0.82482(15) 0.0226(4) Uani 1 1 d . . .
H24 H 0.4376 -0.2374 0.7760 0.027 Uiso 1 1 calc R . .
C25 C 0.2925(2) -0.22171(9) 0.86203(17) 0.0258(4) Uani 1 1 d . . .
H25 H 0.2417 -0.2566 0.8400 0.031 Uiso 1 1 calc R . .
C26 C 0.25179(19) -0.18108(8) 0.93199(16) 0.0231(4) Uani 1 1 d . . .
H26 H 0.1726 -0.1875 0.9587 0.028 Uiso 1 1 calc R . .
C27 C 0.32957(18) -0.13094(8) 0.96187(15) 0.0196(4) Uani 1 1 d . . .
H27 H 0.3008 -0.1027 1.0085 0.024 Uiso 1 1 calc R . .
N5 N -0.0805(3) 0.08337(12) 0.29521(19) 0.0551(6) Uani 1 1 d . . .
C28 C -0.1419(3) 0.10829(11) 0.34689(18) 0.0367(5) Uani 1 1 d . . .
C29 C -0.2200(2) 0.13985(11) 0.4143(2) 0.0384(5) Uani 1 1 d . . .
H29A H -0.3099 0.1237 0.4020 0.058 Uiso 1 1 d . . .
H29B H -0.2226 0.1830 0.3973 0.058 Uiso 1 1 d . . .
H29C H -0.1800 0.1341 0.4888 0.058 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 0.0000 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
N1 Cu1 Cl1 171.35(5) . . ?
N1 Cu1 Li1 82.35(7) . 3_657 ?
Cl1 Cu1 Li1 106.20(5) . 3_657 ?
O1 Li1 O1 94.18(13) . 3_657 ?
O1 Li1 N4 107.82(15) . . ?
O1 Li1 N4 97.56(13) 3_657 . ?
O1 Li1 N3 117.78(15) . . ?
O1 Li1 N3 98.73(14) 3_657 . ?
N4 Li1 N3 129.87(16) . . ?
O1 Li1 N2 94.43(13) . . ?
O1 Li1 N2 171.34(17) 3_657 . ?
N4 Li1 N2 78.84(12) . . ?
N3 Li1 N2 78.06(11) . . ?
O1 Li1 Li1 48.51(10) . 3_657 ?
O1 Li1 Li1 45.67(10) 3_657 3_657 ?
N4 Li1 Li1 108.56(18) . 3_657 ?
N3 Li1 Li1 116.64(19) . 3_657 ?
N2 Li1 Li1 142.9(2) . 3_657 ?
O1 Li1 Cu1 162.18(14) . 3_657 ?
O1 Li1 Cu1 68.09(9) 3_657 3_657 ?
N4 Li1 Cu1 74.22(9) . 3_657 ?
N3 Li1 Cu1 68.80(9) . 3_657 ?
N2 Li1 Cu1 103.28(11) . 3_657 ?
Li1 Li1 Cu1 113.74(15) 3_657 3_657 ?
C13 O1 Li1 132.63(14) . . ?
C13 O1 Li1 140.16(14) . 3_657 ?
Li1 O1 Li1 85.82(13) . 3_657 ?
C13 N1 C1 121.42(14) . . ?
C13 N1 Cu1 126.33(12) . . ?
C1 N1 Cu1 112.22(10) . . ?
C16 N2 C15 113.95(14) . . ?
C16 N2 C22 109.43(14) . . ?
C15 N2 C22 110.65(14) . . ?
C16 N2 Li1 110.93(13) . . ?
C15 N2 Li1 107.61(13) . . ?
C22 N2 Li1 103.78(13) . . ?
C17 N3 C21 117.80(16) . . ?
C17 N3 Li1 116.26(15) . . ?
C21 N3 Li1 123.47(15) . . ?
C23 N4 C27 118.13(16) . . ?
C23 N4 Li1 114.66(14) . . ?
C27 N4 Li1 127.16(15) . . ?
C6 C1 C2 120.25(15) . . ?
C6 C1 N1 120.30(15) . . ?
C2 C1 N1 119.20(15) . . ?
C3 C2 C1 118.72(17) . . ?
C3 C2 C7 119.39(16) . . ?
C1 C2 C7 121.82(15) . . ?
C4 C3 C2 121.14(17) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.91(16) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.91(17) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.07(16) . . ?
C5 C6 C10 119.28(16) . . ?
C1 C6 C10 121.62(15) . . ?
C2 C7 C8 112.38(16) . . ?
C2 C7 C9 109.57(16) . . ?
C8 C7 C9 111.14(17) . . ?
C2 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 109.65(16) . . ?
C6 C10 C11 112.27(16) . . ?
C12 C10 C11 111.08(17) . . ?
C6 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 N1 121.86(15) . . ?
O1 C13 C14 119.11(14) . . ?
N1 C13 C14 119.03(15) . . ?
C13 C14 C15 115.75(14) . . ?
C13 C14 H14A 108.3 . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C15 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N2 C15 C14 114.89(15) . . ?
N2 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
N2 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N2 C16 C17 111.02(14) . . ?
N2 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N3 C17 C18 122.68(17) . . ?
N3 C17 C16 116.17(15) . . ?
C18 C17 C16 121.08(16) . . ?
C19 C18 C17 118.59(18) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 119.24(18) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 118.50(18) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
N3 C21 C20 123.19(18) . . ?
N3 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
N2 C22 C23 112.07(14) . . ?
N2 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
N2 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N4 C23 C24 122.20(17) . . ?
N4 C23 C22 115.70(15) . . ?
C24 C23 C22 122.05(16) . . ?
C25 C24 C23 119.00(18) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 119.03(18) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 118.29(18) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
N4 C27 C26 123.34(18) . . ?
N4 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
N5 C28 C29 179.3(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.4 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.4 . . ?
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
Cu1 N1 1.8753(14) . ?
Cu1 Cl1 2.1034(5) . ?
Cu1 Li1 3.260(3) 3_657 ?
Li1 O1 1.941(3) . ?
Li1 O1 2.033(3) 3_657 ?
Li1 N4 2.114(3) . ?
Li1 N3 2.122(3) . ?
Li1 N2 2.209(3) . ?
Li1 Li1 2.706(6) 3_657 ?
Li1 Cu1 3.260(3) 3_657 ?
O1 C13 1.2684(19) . ?
O1 Li1 2.033(3) 3_657 ?
N1 C13 1.321(2) . ?
N1 C1 1.443(2) . ?
N2 C16 1.465(2) . ?
N2 C15 1.470(2) . ?
N2 C22 1.475(2) . ?
N3 C17 1.341(2) . ?
N3 C21 1.345(2) . ?
N4 C23 1.341(2) . ?
N4 C27 1.342(2) . ?
C1 C6 1.406(2) . ?
C1 C2 1.411(2) . ?
C2 C3 1.397(2) . ?
C2 C7 1.521(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C10 1.528(2) . ?
C7 C8 1.531(3) . ?
C7 C9 1.535(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.531(3) . ?
C10 C11 1.535(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.524(2) . ?
C14 C15 1.533(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.516(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.393(2) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.509(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.396(3) . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
N5 C28 1.138(3) . ?
C28 C29 1.460(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9805 . ?
C29 H29C 0.9798 . ?
loop_
_cod_related_entry_id
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1 PubChem 139129951
