#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/02/7060223.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_7060223
loop_
_publ_author_name
'Verma, Abhineet'
'Hossain, S. K. Saddam'
'Sunkari, Sailaja S.'
'Reibenspies, Joseph'
'Saha, Satyen'
_publ_section_title
;
 Ligand influence versus electronic configuration of d-metal ion in
 determining the fate of NIR emission from LnIII ions: a case study with
 CuII, NiII and ZnII complexes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2696
_journal_page_last               2709
_journal_paper_doi               10.1039/D0NJ04020G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C20 H22 Cu N5 O13 Sm'
_chemical_formula_weight         754.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-08-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.230(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8697(11)
_cell_length_b                   14.6939(10)
_cell_length_c                   14.8613(14)
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      0.7463
_cell_measurement_theta_min      0.6317
_cell_volume                     2542.4(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker Micro-Source CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            130385
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.688
_diffrn_reflns_theta_min         2.232
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1147 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.7740. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.00298(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0219P)²+11.7377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6877
_reflns_number_total             7963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04020g2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7060214--7060223.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060223
_shelx_shelxl_version_number     2018/1
_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_min   0.567
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_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_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
Sm1 Sm 0.74073(2) 0.25021(2) 0.43461(2) 0.01123(5) Uani 1 1 d . . . . .
Cu1 Cu 0.44824(3) 0.27019(2) 0.46631(2) 0.00857(7) Uani 1 1 d . . . . .
O3 O 0.73732(16) 0.40953(13) 0.35779(14) 0.0136(4) Uani 1 1 d . . . . .
O1 O 0.56333(15) 0.34460(12) 0.42353(13) 0.0101(3) Uani 1 1 d . . . . .
O2 O 0.58607(15) 0.19807(13) 0.50776(13) 0.0121(3) Uani 1 1 d . . . . .
O4 O 0.79533(16) 0.16010(13) 0.58962(13) 0.0139(4) Uani 1 1 d . . . . .
O9 O 0.91573(17) 0.14734(15) 0.43030(15) 0.0190(4) Uani 1 1 d . . . . .
O7 O 0.74772(18) 0.08295(14) 0.39808(15) 0.0180(4) Uani 1 1 d . . . . .
O8 O 0.9017(2) 0.00221(17) 0.39612(18) 0.0348(6) Uani 1 1 d . . . . .
O12 O 0.92827(17) 0.33147(14) 0.49329(14) 0.0165(4) Uani 1 1 d . . . . .
O10 O 0.79169(17) 0.36468(14) 0.56601(14) 0.0162(4) Uani 1 1 d . . . . .
O11 O 0.9498(2) 0.4437(2) 0.5924(2) 0.0408(7) Uani 1 1 d . . . . .
O7A O 0.7662(7) 0.2377(9) 0.2665(6) 0.0215(11) Uani 0.524(12) 1 d D U P A 1
O5A O 0.5936(7) 0.2137(6) 0.2910(5) 0.0245(12) Uani 0.524(12) 1 d D U P A 1
O6A O 0.6274(6) 0.2068(6) 0.1516(4) 0.0368(16) Uani 0.524(12) 1 d D U P A 1
N3A N 0.6609(7) 0.2191(6) 0.2341(4) 0.0239(12) Uani 0.524(12) 1 d D U P A 1
O7B O 0.7912(8) 0.2395(10) 0.2781(7) 0.0214(12) Uani 0.476(12) 1 d D U P A 2
O5B O 0.6081(8) 0.2355(6) 0.2760(6) 0.0238(12) Uani 0.476(12) 1 d D U P A 2
O6B O 0.6663(8) 0.2505(7) 0.1474(4) 0.0382(16) Uani 0.476(12) 1 d D U P A 2
N3B N 0.6891(8) 0.2429(6) 0.2312(4) 0.0242(12) Uani 0.476(12) 1 d D U P A 2
N1 N 0.33386(18) 0.36828(15) 0.44503(15) 0.0098(4) Uani 1 1 d . . . . .
N2 N 0.34903(19) 0.16562(15) 0.48953(16) 0.0119(4) Uani 1 1 d . . . . .
N4 N 0.8578(2) 0.07573(16) 0.40810(17) 0.0173(5) Uani 1 1 d . . . . .
N5 N 0.8927(2) 0.38164(17) 0.55215(17) 0.0181(5) Uani 1 1 d . . . . .
C19 C 0.8267(2) 0.4416(2) 0.3113(2) 0.0227(6) Uani 1 1 d . . . . .
H1A H 0.862903 0.495964 0.342398 0.034 Uiso 1 1 calc R U . . .
H1B H 0.792841 0.456516 0.247464 0.034 Uiso 1 1 calc R U . . .
H1C H 0.884617 0.393804 0.312553 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6459(2) 0.46833(17) 0.35722(17) 0.0100(4) Uani 1 1 d . . . . .
C1 C 0.5531(2) 0.42944(16) 0.39184(16) 0.0087(4) Uani 1 1 d . . . . .
C6 C 0.4551(2) 0.48371(16) 0.39054(16) 0.0088(4) Uani 1 1 d . . . . .
C5 C 0.4530(2) 0.57501(17) 0.35971(17) 0.0118(4) Uani 1 1 d . . . . .
H5 H 0.387079 0.611542 0.360289 0.014 Uiso 1 1 calc R U . . .
C4 C 0.5458(2) 0.61146(18) 0.32879(19) 0.0142(5) Uani 1 1 d . . . . .
H6 H 0.544106 0.673004 0.308983 0.017 Uiso 1 1 calc R U . . .
C3 C 0.6427(2) 0.55715(18) 0.32677(18) 0.0129(5) Uani 1 1 d . . . . .
H7 H 0.706104 0.581611 0.304420 0.015 Uiso 1 1 calc R U . . .
C7 C 0.3530(2) 0.44949(17) 0.41854(17) 0.0104(4) Uani 1 1 d . . . . .
H8 H 0.292440 0.492067 0.417264 0.013 Uiso 1 1 calc R U . . .
C8 C 0.2169(2) 0.35221(18) 0.46301(19) 0.0136(5) Uani 1 1 d . . . . .
H9A H 0.181416 0.411026 0.474395 0.016 Uiso 1 1 calc R U . . .
H9B H 0.221687 0.313938 0.518455 0.016 Uiso 1 1 calc R U . . .
C9 C 0.1425(2) 0.3048(2) 0.3810(2) 0.0171(5) Uani 1 1 d . . . . .
H10A H 0.135128 0.344868 0.326634 0.021 Uiso 1 1 calc R U . . .
H10B H 0.064579 0.295370 0.393990 0.021 Uiso 1 1 calc R U . . .
C10 C 0.1912(2) 0.2130(2) 0.35882(19) 0.0182(5) Uani 1 1 d . . . . .
H11A H 0.132821 0.180596 0.313382 0.022 Uiso 1 1 calc R U . . .
H11B H 0.259184 0.223439 0.330784 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2255(2) 0.15368(19) 0.4436(2) 0.0163(5) Uani 1 1 d . . . . .
H12A H 0.175918 0.168670 0.487896 0.020 Uiso 1 1 calc R U . . .
H12B H 0.212080 0.089074 0.425775 0.020 Uiso 1 1 calc R U . . .
C12 C 0.3876(2) 0.09949(18) 0.54446(19) 0.0135(5) Uani 1 1 d . . . . .
H13 H 0.332596 0.055480 0.554234 0.016 Uiso 1 1 calc R U . . .
C13 C 0.5044(2) 0.08429(18) 0.59292(18) 0.0128(5) Uani 1 1 d . . . . .
C18 C 0.5978(2) 0.13258(17) 0.57109(17) 0.0109(4) Uani 1 1 d . . . . .
C17 C 0.7098(2) 0.10980(17) 0.61733(17) 0.0117(5) Uani 1 1 d . . . . .
C16 C 0.7284(2) 0.04224(19) 0.68376(18) 0.0154(5) Uani 1 1 d . . . . .
H17 H 0.804137 0.029015 0.715429 0.018 Uiso 1 1 calc R U . . .
C15 C 0.6342(3) -0.00668(19) 0.70400(19) 0.0178(5) Uani 1 1 d . . . . .
H18 H 0.646513 -0.053678 0.748741 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5244(3) 0.01363(19) 0.65894(19) 0.0165(5) Uani 1 1 d . . . . .
H19 H 0.461384 -0.020115 0.672284 0.020 Uiso 1 1 calc R U . . .
C20 C 0.9099(3) 0.1520(2) 0.6441(2) 0.0261(7) Uani 1 1 d . . . . .
H20A H 0.936527 0.089023 0.641842 0.039 Uiso 1 1 calc R U . . .
H20B H 0.908864 0.168576 0.707820 0.039 Uiso 1 1 calc R U . . .
H20C H 0.961916 0.192743 0.619648 0.039 Uiso 1 1 calc R U . . .
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'
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'
Sm Sm -0.1638 3.4418 '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
O2 Sm1 O1 60.32(6) . . ?
O2 Sm1 O7B 136.8(3) . . ?
O1 Sm1 O7B 108.8(2) . . ?
O2 Sm1 O7 81.29(7) . . ?
O1 Sm1 O7 126.10(6) . . ?
O7B Sm1 O7 73.5(4) . . ?
O2 Sm1 O12 133.27(6) . . ?
O1 Sm1 O12 115.76(6) . . ?
O7B Sm1 O12 89.8(3) . . ?
O7 Sm1 O12 118.11(7) . . ?
O2 Sm1 O5A 81.58(18) . . ?
O1 Sm1 O5A 68.23(17) . . ?
O7 Sm1 O5A 70.07(19) . . ?
O12 Sm1 O5A 143.68(19) . . ?
O2 Sm1 O10 87.30(6) . . ?
O1 Sm1 O10 75.90(6) . . ?
O7B Sm1 O10 133.1(3) . . ?
O7 Sm1 O10 142.38(7) . . ?
O12 Sm1 O10 50.55(6) . . ?
O5A Sm1 O10 143.35(18) . . ?
O2 Sm1 O5B 90.1(2) . . ?
O1 Sm1 O5B 68.24(19) . . ?
O7B Sm1 O5B 50.39(17) . . ?
O7 Sm1 O5B 76.2(2) . . ?
O12 Sm1 O5B 134.1(2) . . ?
O10 Sm1 O5B 139.89(19) . . ?
O2 Sm1 O9 120.53(7) . . ?
O1 Sm1 O9 174.49(6) . . ?
O7B Sm1 O9 66.6(2) . . ?
O7 Sm1 O9 50.45(7) . . ?
O12 Sm1 O9 68.04(7) . . ?
O5A Sm1 O9 106.31(17) . . ?
O10 Sm1 O9 109.41(6) . . ?
O5B Sm1 O9 106.25(19) . . ?
O2 Sm1 O7A 130.6(2) . . ?
O1 Sm1 O7A 103.4(2) . . ?
O7 Sm1 O7A 73.0(3) . . ?
O12 Sm1 O7A 96.1(2) . . ?
O5A Sm1 O7A 50.36(17) . . ?
O10 Sm1 O7A 136.9(3) . . ?
O9 Sm1 O7A 71.8(2) . . ?
O2 Sm1 O3 122.07(6) . . ?
O1 Sm1 O3 62.02(6) . . ?
O7B Sm1 O3 68.7(3) . . ?
O7 Sm1 O3 141.35(7) . . ?
O12 Sm1 O3 70.34(6) . . ?
O5A Sm1 O3 82.6(2) . . ?
O10 Sm1 O3 74.01(7) . . ?
O5B Sm1 O3 73.7(2) . . ?
O9 Sm1 O3 117.40(6) . . ?
O7A Sm1 O3 68.5(3) . . ?
O2 Sm1 O4 61.83(6) . . ?
O1 Sm1 O4 113.47(6) . . ?
O7B Sm1 O4 135.8(3) . . ?
O7 Sm1 O4 71.62(7) . . ?
O12 Sm1 O4 83.41(6) . . ?
O5A Sm1 O4 130.0(2) . . ?
O10 Sm1 O4 71.39(7) . . ?
O5B Sm1 O4 139.7(2) . . ?
O9 Sm1 O4 70.37(6) . . ?
O7A Sm1 O4 139.3(3) . . ?
O3 Sm1 O4 144.95(6) . . ?
O2 Cu1 O1 79.02(8) . . ?
O2 Cu1 N1 164.43(9) . . ?
O1 Cu1 N1 92.42(8) . . ?
O2 Cu1 N2 90.80(8) . . ?
O1 Cu1 N2 163.19(8) . . ?
N1 Cu1 N2 100.33(9) . . ?
C2 O3 C19 116.0(2) . . ?
C2 O3 Sm1 120.59(14) . . ?
C19 O3 Sm1 123.36(16) . . ?
C1 O1 Cu1 128.28(16) . . ?
C1 O1 Sm1 124.13(15) . . ?
Cu1 O1 Sm1 107.57(7) . . ?
C18 O2 Cu1 125.57(16) . . ?
C18 O2 Sm1 123.95(15) . . ?
Cu1 O2 Sm1 110.37(8) . . ?
C17 O4 C20 117.0(2) . . ?
C17 O4 Sm1 117.45(15) . . ?
C20 O4 Sm1 125.28(17) . . ?
N4 O9 Sm1 95.40(15) . . ?
N4 O7 Sm1 97.48(15) . . ?
N5 O12 Sm1 97.06(15) . . ?
N5 O10 Sm1 95.44(15) . . ?
N3A O7A Sm1 95.1(6) . . ?
N3A O5A Sm1 97.3(5) . . ?
O6A N3A O5A 122.1(6) . . ?
O6A N3A O7A 120.7(7) . . ?
O5A N3A O7A 117.2(6) . . ?
O6A N3A Sm1 179.5(6) . . ?
O5A N3A Sm1 57.6(4) . . ?
O7A N3A Sm1 59.6(5) . . ?
N3B O7B Sm1 97.5(6) . . ?
N3B O5B Sm1 94.7(5) . . ?
O6B N3B O7B 123.8(8) . . ?
O6B N3B O5B 119.8(7) . . ?
O7B N3B O5B 116.4(7) . . ?
O6B N3B Sm1 172.6(6) . . ?
O7B N3B Sm1 57.3(6) . . ?
O5B N3B Sm1 59.9(4) . . ?
C7 N1 C8 115.4(2) . . ?
C7 N1 Cu1 124.82(18) . . ?
C8 N1 Cu1 119.78(16) . . ?
C12 N2 C11 113.2(2) . . ?
C12 N2 Cu1 122.42(18) . . ?
C11 N2 Cu1 124.38(17) . . ?
O8 N4 O9 123.0(3) . . ?
O8 N4 O7 120.3(3) . . ?
O9 N4 O7 116.7(2) . . ?
O8 N4 Sm1 177.4(2) . . ?
O9 N4 Sm1 59.58(13) . . ?
O7 N4 Sm1 57.08(12) . . ?
O11 N5 O12 122.8(3) . . ?
O11 N5 O10 121.0(3) . . ?
O12 N5 O10 116.3(2) . . ?
O11 N5 Sm1 171.9(2) . . ?
O12 N5 Sm1 57.67(13) . . ?
O10 N5 Sm1 59.13(13) . . ?
C3 C2 O3 124.3(2) . . ?
C3 C2 C1 121.7(2) . . ?
O3 C2 C1 114.1(2) . . ?
O1 C1 C6 123.7(2) . . ?
O1 C1 C2 118.7(2) . . ?
C6 C1 C2 117.6(2) . . ?
C1 C6 C5 120.3(2) . . ?
C1 C6 C7 122.4(2) . . ?
C5 C6 C7 117.3(2) . . ?
C4 C5 C6 120.6(2) . . ?
C5 C4 C3 119.8(2) . . ?
C2 C3 C4 120.0(2) . . ?
N1 C7 C6 128.0(2) . . ?
N1 C8 C9 110.2(2) . . ?
C8 C9 C10 113.0(2) . . ?
C11 C10 C9 112.3(2) . . ?
N2 C11 C10 113.0(2) . . ?
N2 C12 C13 128.0(2) . . ?
C18 C13 C14 119.8(2) . . ?
C18 C13 C12 121.9(2) . . ?
C14 C13 C12 118.2(2) . . ?
O2 C18 C13 123.2(2) . . ?
O2 C18 C17 118.2(2) . . ?
C13 C18 C17 118.5(2) . . ?
O4 C17 C16 124.8(2) . . ?
O4 C17 C18 113.9(2) . . ?
C16 C17 C18 121.3(2) . . ?
C17 C16 C15 119.6(3) . . ?
C14 C15 C16 120.0(2) . . ?
C15 C14 C13 120.7(3) . . ?
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
Sm1 O2 2.4323(18) . ?
Sm1 O1 2.5001(18) . ?
Sm1 O7B 2.518(12) . ?
Sm1 O7 2.522(2) . ?
Sm1 O12 2.527(2) . ?
Sm1 O5A 2.538(9) . ?
Sm1 O10 2.559(2) . ?
Sm1 O5B 2.576(9) . ?
Sm1 O9 2.580(2) . ?
Sm1 O7A 2.580(10) . ?
Sm1 O3 2.6015(19) . ?
Sm1 O4 2.6264(19) . ?
Cu1 O2 1.9459(18) . ?
Cu1 O1 1.9504(18) . ?
Cu1 N1 1.963(2) . ?
Cu1 N2 2.006(2) . ?
O3 C2 1.386(3) . ?
O3 C19 1.453(3) . ?
O1 C1 1.330(3) . ?
O2 C18 1.334(3) . ?
O4 C17 1.382(3) . ?
O4 C20 1.446(3) . ?
O9 N4 1.265(3) . ?
O7 N4 1.290(3) . ?
O8 N4 1.228(3) . ?
O12 N5 1.277(3) . ?
O10 N5 1.280(3) . ?
O11 N5 1.221(3) . ?
O7A N3A 1.279(6) . ?
O5A N3A 1.273(6) . ?
O6A N3A 1.227(5) . ?
O7B N3B 1.276(6) . ?
O5B N3B 1.277(6) . ?
O6B N3B 1.226(5) . ?
N1 C7 1.290(3) . ?
N1 C8 1.483(3) . ?
N2 C12 1.294(3) . ?
N2 C11 1.502(3) . ?
C2 C3 1.380(3) . ?
C2 C1 1.423(3) . ?
C1 C6 1.407(3) . ?
C6 C5 1.416(3) . ?
C6 C7 1.447(3) . ?
C5 C4 1.382(4) . ?
C4 C3 1.405(4) . ?
C8 C9 1.527(4) . ?
C9 C10 1.528(4) . ?
C10 C11 1.521(4) . ?
C12 C13 1.450(4) . ?
C13 C18 1.406(4) . ?
C13 C14 1.416(4) . ?
C18 C17 1.413(4) . ?
C17 C16 1.387(4) . ?
C16 C15 1.410(4) . ?
C15 C14 1.377(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139082008
