#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/02/7060257.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_7060257
loop_
_publ_author_name
'Agarwal, Pratibha'
'Kumar, Akhilesh'
Richa,
'Verma, Indresh'
'Erande, Rohan D.'
'Kłak, Julia'
'Mota, Antonio J.'
'Arora, Himanshu'
'Rajput, Amit'
_publ_section_title
;
 The reversible inter-conversion of copper(ii) dimers bearing
 phenolate-based ligands in their monomers: theoretical and experimental
 viewpoints
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1203
_journal_page_last               1215
_journal_paper_doi               10.1039/D0NJ00484G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C25 H24 Cu N4 O, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C27 H27 Cl2 Cu N5 O9'
_chemical_formula_weight         699.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-18 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                99.5040(10)
_cell_angle_beta                 105.8640(10)
_cell_angle_gamma                105.7180(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8838(4)
_cell_length_b                   11.2775(4)
_cell_length_c                   13.4147(5)
_cell_measurement_reflns_used    9610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.72
_cell_volume                     1472.87(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23540
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         2.191
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1628 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.9206.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7296
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0545P)²+0.9499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6193
_reflns_number_total             7296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00484g2.cif
_cod_data_source_block           7jana_0m
_cod_depositor_comments
'Adding full bibliography for 7060257--7060260.cif.'
_cod_database_code               7060257
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.821
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 C23-H1
 1.850036 with sigma of 0.02
 Cu1-H1
 3.092326 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C1(H1A), C9(H9), C22(H22), C10(H10), C13(H13), C15(H15), C21(H21),
 C14(H14), C2(H2), C4(H4), C19(H19), C3(H3), C20(H20)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25690(3) 0.32560(3) 0.69712(2) 0.01377(9) Uani 1 1 d D . . . .
Cl00 Cl -0.03534(6) 0.25076(5) 0.46135(4) 0.01595(13) Uani 1 1 d . . . . .
Cl03 Cl 0.52881(6) 0.05616(6) 0.78902(5) 0.02006(14) Uani 1 1 d . . . . .
O1 O 0.41449(17) 0.32500(17) 0.86051(14) 0.0178(4) Uani 1 1 d D . . . .
H1 H 0.467(2) 0.280(2) 0.8716(16) 0.027 Uiso 1 1 d DR . . . .
O6 O -0.04372(19) 0.12598(17) 0.47584(15) 0.0223(4) Uani 1 1 d . . . . .
O7 O -0.13841(19) 0.2903(2) 0.49090(17) 0.0287(4) Uani 1 1 d . . . . .
O9 O -0.0504(2) 0.2511(2) 0.35134(15) 0.0287(4) Uani 1 1 d . . . . .
O8 O 0.09613(17) 0.34078(17) 0.52945(14) 0.0194(4) Uani 1 1 d . . . . .
N1 N 0.1069(2) 0.2107(2) 0.73116(16) 0.0147(4) Uani 1 1 d . . . . .
N3 N 0.3945(2) 0.47753(19) 0.68252(16) 0.0139(4) Uani 1 1 d . . . . .
O4 O 0.3847(2) 0.0033(2) 0.75335(19) 0.0376(5) Uani 1 1 d . . . . .
N4 N 0.2807(2) 0.18529(19) 0.60280(16) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.20899(19) 0.46467(19) 0.77692(16) 0.0135(4) Uani 1 1 d . . . . .
O2 O 0.5735(2) 0.1777(2) 0.86587(19) 0.0415(6) Uani 1 1 d . . . . .
O3 O 0.5923(3) -0.0242(2) 0.8380(2) 0.0480(7) Uani 1 1 d . . . . .
O5 O 0.5716(3) 0.0784(3) 0.7001(2) 0.0576(8) Uani 1 1 d . . . . .
C8 C 0.3530(2) 0.5780(2) 0.68768(18) 0.0151(5) Uani 1 1 d . . . . .
C11 C 0.5794(2) 0.5944(2) 0.63096(19) 0.0172(5) Uani 1 1 d . . . . .
C7 C 0.2286(2) 0.5663(2) 0.7195(2) 0.0165(5) Uani 1 1 d . . . . .
H7A H 0.238949 0.646796 0.765707 0.020 Uiso 1 1 calc R . . . .
H7B H 0.149844 0.545691 0.656098 0.020 Uiso 1 1 calc R . . . .
C16 C 0.6974(3) 0.5980(3) 0.6046(2) 0.0192(5) Uani 1 1 d . . . . .
H16 H 0.741569 0.668245 0.584648 0.023 Uiso 1 1 calc R . . . .
C1 C 0.0807(2) 0.0859(2) 0.72480(19) 0.0166(5) Uani 1 1 d . . . . .
H1A H 0.131857 0.044252 0.697212 0.020 Uiso 1 1 calc R . . . .
C9 C 0.4173(3) 0.6902(2) 0.6639(2) 0.0185(5) Uani 1 1 d . . . . .
H9 H 0.385159 0.758635 0.668818 0.022 Uiso 1 1 calc R . . . .
N5 N 0.9131(3) 0.3170(3) 1.0577(2) 0.0382(6) Uani 1 1 d . . . . .
C23 C 0.3587(2) 0.3277(2) 0.94155(19) 0.0170(5) Uani 1 1 d D . . . .
C5 C 0.0339(2) 0.2720(2) 0.77203(18) 0.0151(5) Uani 1 1 d . . . . .
C24 C 0.2905(2) 0.1007(2) 0.55057(19) 0.0155(5) Uani 1 1 d . . . . .
C22 C 0.3604(3) 0.2421(2) 1.0046(2) 0.0202(5) Uani 1 1 d . . . . .
H22 H 0.401020 0.180457 0.994309 0.024 Uiso 1 1 calc R . . . .
C18 C 0.3000(2) 0.4217(2) 0.95686(19) 0.0164(5) Uani 1 1 d . . . . .
C6 C 0.0667(2) 0.4102(2) 0.77189(19) 0.0156(5) Uani 1 1 d . . . . .
H6A H 0.006363 0.418480 0.707214 0.019 Uiso 1 1 calc R . . . .
H6B H 0.053008 0.457011 0.833083 0.019 Uiso 1 1 calc R . . . .
C17 C 0.3048(2) 0.5177(2) 0.89076(18) 0.0161(5) Uani 1 1 d . . . . .
H17A H 0.283359 0.588385 0.925146 0.019 Uiso 1 1 calc R . . . .
H17B H 0.396383 0.550885 0.889742 0.019 Uiso 1 1 calc R . . . .
C10 C 0.5281(3) 0.6964(2) 0.6335(2) 0.0191(5) Uani 1 1 d . . . . .
H10 H 0.570033 0.768389 0.614320 0.023 Uiso 1 1 calc R . . . .
C13 C 0.5672(2) 0.3863(2) 0.6654(2) 0.0176(5) Uani 1 1 d . . . . .
H13 H 0.525481 0.316124 0.686687 0.021 Uiso 1 1 calc R . . . .
C12 C 0.5118(2) 0.4851(2) 0.65893(19) 0.0152(5) Uani 1 1 d . . . . .
C15 C 0.7472(3) 0.4993(3) 0.6083(2) 0.0208(5) Uani 1 1 d . . . . .
H15 H 0.824021 0.502059 0.589612 0.025 Uiso 1 1 calc R . . . .
C21 C 0.3003(3) 0.2496(3) 1.0839(2) 0.0247(6) Uani 1 1 d . . . . .
H21 H 0.300929 0.192603 1.126680 0.030 Uiso 1 1 calc R . . . .
C14 C 0.6826(2) 0.3933(2) 0.6403(2) 0.0196(5) Uani 1 1 d . . . . .
H14 H 0.718489 0.327525 0.644448 0.024 Uiso 1 1 calc R . . . .
C2 C -0.0195(3) 0.0172(3) 0.7577(2) 0.0218(5) Uani 1 1 d . . . . .
H2 H -0.036607 -0.069592 0.751478 0.026 Uiso 1 1 calc R . . . .
C4 C -0.0668(3) 0.2088(3) 0.8074(2) 0.0214(5) Uani 1 1 d . . . . .
H4 H -0.115809 0.252573 0.835836 0.026 Uiso 1 1 calc R . . . .
C19 C 0.2402(3) 0.4270(3) 1.0366(2) 0.0208(5) Uani 1 1 d . . . . .
H19 H 0.200046 0.488849 1.047565 0.025 Uiso 1 1 calc R . . . .
C25 C 0.3076(3) -0.0046(3) 0.4841(2) 0.0239(5) Uani 1 1 d . . . . .
H25A H 0.229871 -0.041970 0.420037 0.036 Uiso 1 1 calc GR . . . .
H25B H 0.317118 -0.067712 0.522973 0.036 Uiso 1 1 calc GR . . . .
H25C H 0.387288 0.025997 0.465197 0.036 Uiso 1 1 calc GR . . . .
C3 C -0.0942(3) 0.0801(3) 0.8003(2) 0.0240(6) Uani 1 1 d . . . . .
H3 H -0.161781 0.036310 0.823809 0.029 Uiso 1 1 calc R . . . .
C26 C 0.8536(3) 0.2252(3) 1.0710(2) 0.0281(6) Uani 1 1 d . . . . .
C20 C 0.2400(3) 0.3407(3) 1.0995(2) 0.0244(6) Uani 1 1 d . . . . .
H20 H 0.199402 0.344489 1.152081 0.029 Uiso 1 1 calc R . . . .
C27 C 0.7745(4) 0.1101(3) 1.0895(3) 0.0392(8) Uani 1 1 d . . . . .
H27A H 0.680354 0.090519 1.049922 0.059 Uiso 1 1 calc GR . . . .
H27B H 0.787023 0.122934 1.164652 0.059 Uiso 1 1 calc GR . . . .
H27C H 0.803748 0.040625 1.066186 0.059 Uiso 1 1 calc GR . . . .
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'
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'
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
N1 Cu1 O1 89.49(7) . . ?
N1 Cu1 N3 165.07(8) . . ?
N1 Cu1 N2 83.31(8) . . ?
N3 Cu1 O1 91.09(7) . . ?
N4 Cu1 O1 96.97(7) . . ?
N4 Cu1 N1 94.44(8) . . ?
N4 Cu1 N3 100.29(8) . . ?
N4 Cu1 N2 172.16(8) . . ?
N2 Cu1 O1 90.53(7) . . ?
N2 Cu1 N3 81.77(8) . . ?
O6 Cl00 O7 110.35(12) . . ?
O6 Cl00 O9 110.13(12) . . ?
O6 Cl00 O8 109.21(11) . . ?
O7 Cl00 O9 109.88(12) . . ?
O7 Cl00 O8 108.52(12) . . ?
O9 Cl00 O8 108.71(12) . . ?
O4 Cl03 O2 109.85(14) . . ?
O4 Cl03 O5 109.34(15) . . ?
O3 Cl03 O4 112.20(15) . . ?
O3 Cl03 O2 108.30(14) . . ?
O3 Cl03 O5 109.77(17) . . ?
O5 Cl03 O2 107.26(18) . . ?
Cu1 O1 H1 129.8(14) . . ?
C23 O1 Cu1 110.76(13) . . ?
C23 O1 H1 106.7(14) . . ?
C1 N1 Cu1 126.95(16) . . ?
C1 N1 C5 119.1(2) . . ?
C5 N1 Cu1 113.72(16) . . ?
C8 N3 Cu1 111.10(16) . . ?
C8 N3 C12 119.0(2) . . ?
C12 N3 Cu1 129.61(16) . . ?
C24 N4 Cu1 176.6(2) . . ?
C7 N2 Cu1 104.68(14) . . ?
C7 N2 C17 108.50(19) . . ?
C6 N2 Cu1 107.79(14) . . ?
C6 N2 C7 112.84(18) . . ?
C6 N2 C17 111.94(18) . . ?
C17 N2 Cu1 110.86(14) . . ?
N3 C8 C7 116.4(2) . . ?
N3 C8 C9 123.5(2) . . ?
C9 C8 C7 120.0(2) . . ?
C16 C11 C12 118.8(2) . . ?
C10 C11 C16 122.7(2) . . ?
C10 C11 C12 118.5(2) . . ?
N2 C7 C8 109.57(19) . . ?
N2 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.7(2) . . ?
C15 C16 H16 119.7 . . ?
N1 C1 H1A 118.8 . . ?
N1 C1 C2 122.3(2) . . ?
C2 C1 H1A 118.8 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 H9 120.8 . . ?
O1 C23 C22 122.3(2) . . ?
O1 C23 C18 116.4(2) . . ?
C22 C23 C18 121.3(2) . . ?
N1 C5 C6 115.3(2) . . ?
N1 C5 C4 121.3(2) . . ?
C4 C5 C6 123.3(2) . . ?
N4 C24 C25 178.0(3) . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C21 119.0(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C18 C17 120.5(2) . . ?
C23 C18 C19 118.6(2) . . ?
C19 C18 C17 120.9(2) . . ?
N2 C6 C5 110.34(18) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C17 C18 113.9(2) . . ?
N2 C17 H17A 108.8 . . ?
N2 C17 H17B 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.1(2) . . ?
N3 C12 C11 120.1(2) . . ?
N3 C12 C13 120.3(2) . . ?
C13 C12 C11 119.6(2) . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(2) . . ?
C3 C2 H2 120.7 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
N5 C26 C27 177.9(3) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Cu1 O1 2.3879(17) . ?
Cu1 N1 2.002(2) . ?
Cu1 N3 2.024(2) . ?
Cu1 N4 1.978(2) . ?
Cu1 N2 2.0177(19) . ?
Cl00 O6 1.4341(19) . ?
Cl00 O7 1.4389(18) . ?
Cl00 O9 1.4403(19) . ?
Cl00 O8 1.4508(18) . ?
Cl03 O4 1.426(2) . ?
Cl03 O2 1.441(2) . ?
Cl03 O3 1.421(2) . ?
Cl03 O5 1.429(2) . ?
O1 H1 0.861(9) . ?
O1 C23 1.382(3) . ?
N1 C1 1.341(3) . ?
N1 C5 1.350(3) . ?
N3 C8 1.327(3) . ?
N3 C12 1.382(3) . ?
N4 C24 1.135(3) . ?
N2 C7 1.483(3) . ?
N2 C6 1.481(3) . ?
N2 C17 1.506(3) . ?
C8 C7 1.507(3) . ?
C8 C9 1.402(3) . ?
C11 C16 1.415(3) . ?
C11 C10 1.407(4) . ?
C11 C12 1.420(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C15 1.366(4) . ?
C1 H1A 0.9300 . ?
C1 C2 1.380(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(3) . ?
N5 C26 1.133(4) . ?
C23 C22 1.386(4) . ?
C23 C18 1.393(3) . ?
C5 C6 1.503(3) . ?
C5 C4 1.381(3) . ?
C24 C25 1.450(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.395(4) . ?
C18 C17 1.508(3) . ?
C18 C19 1.397(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.407(3) . ?
C13 C14 1.373(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.410(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.378(4) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.387(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C3 H3 0.9300 . ?
C26 C27 1.451(5) . ?
C20 H20 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350057
