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#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705808.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_7705808
loop_
_publ_author_name
'Gil, Yolimar'
'Fuentealba, Pablo'
'Vega, Andrés'
'Spodine, Evgenia'
'Aravena, Daniel'
_publ_section_title
;
 Control of magnetic anisotropy by macrocyclic ligand distortion in a
 family of DyIII and ErIII single molecule magnets.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17709
_journal_page_last               17718
_journal_paper_doi               10.1039/d0dt03370g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C21 H18 Er N9 S3'
_chemical_formula_sum            'C21 H18 Er N9 S3'
_chemical_formula_weight         659.88
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-18 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                99.8710(10)
_cell_angle_beta                 104.2720(10)
_cell_angle_gamma                98.3760(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0032(11)
_cell_length_b                   12.8417(17)
_cell_length_c                   12.8568(17)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.59
_cell_volume                     1236.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9677
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.586
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.675
_exptl_absorpt_correction_T_max  0.2652
_exptl_absorpt_correction_T_min  0.1459
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs Bruker'
_exptl_crystal_colour            ambar
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       stick
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.244
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0232
_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)+(0.0199P)²+0.9696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4519
_reflns_number_total             4845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03370g2.cif
_cod_data_source_block           SCD18_124_P1
_cod_depositor_comments
'Adding full bibliography for 7705804--7705809.cif.'
_cod_database_code               7705808
_shelx_shelxl_version_number     2014/7
_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   0.394
_shelx_estimated_absorpt_t_max   0.468
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
Er1 Er 0.18413(2) 0.22331(2) 0.25141(2) 0.03227(6) Uani 1 1 d . . . . .
N1 N 0.1509(4) 0.0699(2) 0.3595(2) 0.0379(6) Uani 1 1 d . . . . .
N2 N -0.0568(4) 0.0586(3) 0.1611(2) 0.0479(7) Uani 1 1 d . . . . .
N3 N -0.1201(4) 0.2542(3) 0.1465(2) 0.0474(7) Uani 1 1 d . . . . .
N4 N 0.1618(4) 0.4119(2) 0.2087(2) 0.0401(7) Uani 1 1 d . . . . .
N5 N 0.4668(4) 0.3630(2) 0.2995(3) 0.0480(7) Uani 1 1 d . . . . .
N6 N 0.4170(4) 0.2373(2) 0.4389(2) 0.0416(7) Uani 1 1 d . . . . .
C1 C 0.2645(5) 0.0737(3) 0.4564(3) 0.0428(8) Uani 1 1 d . . . . .
C2 C 0.2568(6) -0.0111(3) 0.5100(4) 0.0565(10) Uani 1 1 d . . . . .
H2 H 0.3350 -0.0055 0.5785 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1326(7) -0.1030(4) 0.4611(4) 0.0646(12) Uani 1 1 d . . . . .
H3 H 0.1251 -0.1603 0.4962 0.078 Uiso 1 1 calc R U . . .
C4 C 0.0198(6) -0.1098(3) 0.3603(4) 0.0597(11) Uani 1 1 d . . . . .
H4 H -0.0633 -0.1724 0.3248 0.072 Uiso 1 1 calc R U . . .
C5 C 0.0320(5) -0.0212(3) 0.3120(3) 0.0455(8) Uani 1 1 d . . . . .
C6 C -0.0847(5) -0.0210(3) 0.2053(3) 0.0518(9) Uani 1 1 d . . . . .
H6 H -0.1782 -0.0783 0.1701 0.062 Uiso 1 1 calc R U . . .
C7 C -0.1924(6) 0.0660(4) 0.0641(3) 0.0602(11) Uani 1 1 d . . . . .
H7A H -0.2828 0.0010 0.0391 0.072 Uiso 1 1 calc R U . . .
H7B H -0.1416 0.0764 0.0046 0.072 Uiso 1 1 calc R U . . .
C8 C -0.2680(5) 0.1627(4) 0.1016(4) 0.0630(11) Uani 1 1 d . . . . .
H8A H -0.3531 0.1768 0.0401 0.076 Uiso 1 1 calc R U . . .
H8B H -0.3260 0.1497 0.1574 0.076 Uiso 1 1 calc R U . . .
C9 C -0.1421(5) 0.3452(4) 0.1273(3) 0.0550(10) Uani 1 1 d . . . . .
H9 H -0.2533 0.3549 0.0922 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0070(5) 0.4345(3) 0.1603(3) 0.0469(9) Uani 1 1 d . . . . .
C11 C -0.0074(7) 0.5350(4) 0.1358(4) 0.0645(13) Uani 1 1 d . . . . .
H11 H -0.1168 0.5491 0.1035 0.077 Uiso 1 1 calc R U . . .
C12 C 0.1411(8) 0.6127(4) 0.1597(4) 0.0707(14) Uani 1 1 d . . . . .
H12 H 0.1334 0.6804 0.1446 0.085 Uiso 1 1 calc R U . . .
C13 C 0.3002(7) 0.5900(3) 0.2057(4) 0.0628(12) Uani 1 1 d . . . . .
H13 H 0.4029 0.6411 0.2211 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3058(5) 0.4881(3) 0.2295(3) 0.0464(9) Uani 1 1 d . . . . .
C15 C 0.4708(5) 0.4589(3) 0.2828(3) 0.0512(9) Uani 1 1 d . . . . .
H15 H 0.5761 0.5088 0.3041 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6234(5) 0.3412(3) 0.3719(4) 0.0557(10) Uani 1 1 d . . . . .
H16A H 0.7211 0.4016 0.3895 0.067 Uiso 1 1 calc R U . . .
H16B H 0.6569 0.2772 0.3376 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5712(5) 0.3245(3) 0.4743(4) 0.0554(10) Uani 1 1 d . . . . .
H17A H 0.6666 0.3052 0.5256 0.067 Uiso 1 1 calc R U . . .
H17B H 0.5435 0.3899 0.5103 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4063(5) 0.1685(3) 0.4978(3) 0.0463(9) Uani 1 1 d . . . . .
H18 H 0.4873 0.1781 0.5661 0.056 Uiso 1 1 calc R U . . .
N7 N 0.2021(5) 0.2212(3) 0.0689(3) 0.0549(8) Uani 1 1 d . . . . .
N8 N 0.3721(4) 0.0994(3) 0.2213(3) 0.0486(8) Uani 1 1 d . . . . .
N9 N 0.0799(4) 0.3069(3) 0.3932(3) 0.0478(7) Uani 1 1 d . . . . .
C50 C 0.2704(5) 0.2641(3) 0.0149(3) 0.0463(9) Uani 1 1 d . . . . .
C51 C 0.4027(5) 0.0144(3) 0.2141(3) 0.0409(8) Uani 1 1 d . . . . .
C52 C 0.0738(4) 0.3435(3) 0.4803(3) 0.0378(7) Uani 1 1 d . . . . .
S1 S 0.3682(2) 0.32468(13) -0.05991(14) 0.0904(5) Uani 1 1 d . . . . .
S2 S 0.4467(2) -0.10604(10) 0.20289(11) 0.0763(4) Uani 1 1 d . . . . .
S3 S 0.05966(15) 0.39089(9) 0.60289(8) 0.0590(3) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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
N9 Er1 N7 144.62(11) . . ?
N9 Er1 N8 139.78(11) . . ?
N7 Er1 N8 75.24(11) . . ?
N9 Er1 N2 101.96(11) . . ?
N7 Er1 N2 84.19(11) . . ?
N8 Er1 N2 83.17(11) . . ?
N9 Er1 N5 95.13(11) . . ?
N7 Er1 N5 82.33(12) . . ?
N8 Er1 N5 83.23(11) . . ?
N2 Er1 N5 162.89(10) . . ?
N9 Er1 N4 76.85(10) . . ?
N7 Er1 N4 70.82(10) . . ?
N8 Er1 N4 133.67(10) . . ?
N2 Er1 N4 122.67(10) . . ?
N5 Er1 N4 62.04(10) . . ?
N9 Er1 N3 77.03(10) . . ?
N7 Er1 N3 75.22(11) . . ?
N8 Er1 N3 136.36(11) . . ?
N2 Er1 N3 62.53(11) . . ?
N5 Er1 N3 123.31(10) . . ?
N4 Er1 N3 61.51(10) . . ?
N9 Er1 N1 78.68(10) . . ?
N7 Er1 N1 132.28(10) . . ?
N8 Er1 N1 68.72(9) . . ?
N2 Er1 N1 61.82(10) . . ?
N5 Er1 N1 121.84(10) . . ?
N4 Er1 N1 155.50(8) . . ?
N3 Er1 N1 111.54(9) . . ?
N9 Er1 N6 71.79(10) . . ?
N7 Er1 N6 133.76(11) . . ?
N8 Er1 N6 72.06(10) . . ?
N2 Er1 N6 122.48(10) . . ?
N5 Er1 N6 62.30(10) . . ?
N4 Er1 N6 111.58(9) . . ?
N3 Er1 N6 148.78(9) . . ?
N1 Er1 N6 60.91(9) . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Er1 121.6(2) . . ?
C5 N1 Er1 120.0(2) . . ?
C6 N2 C7 117.8(3) . . ?
C6 N2 Er1 123.7(3) . . ?
C7 N2 Er1 117.2(2) . . ?
C9 N3 C8 118.5(4) . . ?
C9 N3 Er1 121.8(3) . . ?
C8 N3 Er1 119.5(3) . . ?
C14 N4 C10 117.7(3) . . ?
C14 N4 Er1 120.9(2) . . ?
C10 N4 Er1 121.2(2) . . ?
C15 N5 C16 117.9(3) . . ?
C15 N5 Er1 123.1(3) . . ?
C16 N5 Er1 117.4(2) . . ?
C18 N6 C17 118.3(3) . . ?
C18 N6 Er1 122.8(2) . . ?
C17 N6 Er1 118.8(2) . . ?
N1 C1 C2 122.1(4) . . ?
N1 C1 C18 115.9(3) . . ?
C2 C1 C18 121.8(4) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 C6 115.1(3) . . ?
C4 C5 C6 122.2(4) . . ?
N2 C6 C5 119.1(3) . . ?
N2 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N2 C7 C8 105.1(3) . . ?
N2 C7 H7A 110.7 . . ?
C8 C7 H7A 110.7 . . ?
N2 C7 H7B 110.7 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
N3 C8 C7 106.7(3) . . ?
N3 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
N3 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
N3 C9 C10 119.7(4) . . ?
N3 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N4 C10 C11 122.1(4) . . ?
N4 C10 C9 115.6(3) . . ?
C11 C10 C9 122.2(4) . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 118.5(5) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
N4 C14 C13 122.9(4) . . ?
N4 C14 C15 115.3(3) . . ?
C13 C14 C15 121.8(4) . . ?
N5 C15 C14 118.5(3) . . ?
N5 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
N5 C16 C17 105.0(3) . . ?
N5 C16 H16A 110.8 . . ?
C17 C16 H16A 110.8 . . ?
N5 C16 H16B 110.8 . . ?
C17 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?
N6 C17 C16 106.8(3) . . ?
N6 C17 H17A 110.4 . . ?
C16 C17 H17A 110.4 . . ?
N6 C17 H17B 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
N6 C18 C1 118.7(3) . . ?
N6 C18 H18 120.6 . . ?
C1 C18 H18 120.6 . . ?
C50 N7 Er1 145.2(3) . . ?
C51 N8 Er1 150.9(3) . . ?
C52 N9 Er1 160.4(3) . . ?
N7 C50 S1 179.4(4) . . ?
N8 C51 S2 179.4(3) . . ?
N9 C52 S3 177.8(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
Er1 N9 2.348(3) . y
Er1 N7 2.381(3) . y
Er1 N8 2.391(3) . y
Er1 N2 2.531(3) . y
Er1 N5 2.543(3) . y
Er1 N4 2.595(3) . y
Er1 N3 2.598(3) . y
Er1 N1 2.618(3) . y
Er1 N6 2.619(3) . y
N1 C1 1.338(5) . ?
N1 C5 1.338(4) . ?
N2 C6 1.269(5) . ?
N2 C7 1.465(5) . ?
N3 C9 1.262(5) . ?
N3 C8 1.463(5) . ?
N4 C14 1.336(5) . ?
N4 C10 1.339(5) . ?
N5 C15 1.284(5) . ?
N5 C16 1.460(5) . ?
N6 C18 1.264(4) . ?
N6 C17 1.459(5) . ?
C1 C2 1.387(5) . ?
C1 C18 1.460(5) . ?
C2 C3 1.368(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.458(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.516(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.451(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(5) . ?
C11 C12 1.368(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.463(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.515(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9300 . ?
N7 C50 1.147(5) . ?
N8 C51 1.147(4) . ?
N9 C52 1.154(4) . ?
C50 S1 1.610(4) . ?
C51 S2 1.626(4) . ?
C52 S3 1.626(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 S2 0.93 2.91 3.775(5) 155.2 2_656
C8 H8A S2 0.97 2.97 3.723(5) 135.3 2
C11 H11 S1 0.93 2.77 3.642(4) 155.8 2_565
C15 H15 S3 0.93 2.87 3.768(4) 162.3 2_666
C16 H16A S3 0.97 2.94 3.879(4) 162.9 2_666
C17 H17A S3 0.97 3.03 3.755(4) 132.8 1_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -3.0(5) . . . . ?
Er1 N1 C1 C2 -174.6(3) . . . . ?
C5 N1 C1 C18 171.9(3) . . . . ?
Er1 N1 C1 C18 0.3(4) . . . . ?
N1 C1 C2 C3 2.0(6) . . . . ?
C18 C1 C2 C3 -172.6(4) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C1 N1 C5 C4 1.6(5) . . . . ?
Er1 N1 C5 C4 173.3(3) . . . . ?
C1 N1 C5 C6 -178.5(3) . . . . ?
Er1 N1 C5 C6 -6.8(4) . . . . ?
C3 C4 C5 N1 0.8(6) . . . . ?
C3 C4 C5 C6 -179.1(4) . . . . ?
C7 N2 C6 C5 -169.6(3) . . . . ?
Er1 N2 C6 C5 -2.8(5) . . . . ?
N1 C5 C6 N2 6.3(5) . . . . ?
C4 C5 C6 N2 -173.7(4) . . . . ?
C6 N2 C7 C8 111.5(4) . . . . ?
Er1 N2 C7 C8 -56.1(4) . . . . ?
C9 N3 C8 C7 141.0(4) . . . . ?
Er1 N3 C8 C7 -35.0(4) . . . . ?
N2 C7 C8 N3 55.5(4) . . . . ?
C8 N3 C9 C10 -173.2(3) . . . . ?
Er1 N3 C9 C10 2.6(5) . . . . ?
C14 N4 C10 C11 -2.6(5) . . . . ?
Er1 N4 C10 C11 -179.3(3) . . . . ?
C14 N4 C10 C9 172.7(3) . . . . ?
Er1 N4 C10 C9 -4.1(4) . . . . ?
N3 C9 C10 N4 1.0(5) . . . . ?
N3 C9 C10 C11 176.2(4) . . . . ?
N4 C10 C11 C12 1.3(6) . . . . ?
C9 C10 C11 C12 -173.7(4) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C11 C12 C13 C14 -1.5(6) . . . . ?
C10 N4 C14 C13 1.9(5) . . . . ?
Er1 N4 C14 C13 178.6(3) . . . . ?
C10 N4 C14 C15 179.8(3) . . . . ?
Er1 N4 C14 C15 -3.5(4) . . . . ?
C12 C13 C14 N4 0.1(6) . . . . ?
C12 C13 C14 C15 -177.6(4) . . . . ?
C16 N5 C15 C14 -167.7(4) . . . . ?
Er1 N5 C15 C14 -2.6(5) . . . . ?
N4 C14 C15 N5 3.9(5) . . . . ?
C13 C14 C15 N5 -178.2(4) . . . . ?
C15 N5 C16 C17 110.0(4) . . . . ?
Er1 N5 C16 C17 -56.0(4) . . . . ?
C18 N6 C17 C16 139.9(3) . . . . ?
Er1 N6 C17 C16 -36.6(4) . . . . ?
N5 C16 C17 N6 56.7(4) . . . . ?
C17 N6 C18 C1 -172.3(3) . . . . ?
Er1 N6 C18 C1 4.0(4) . . . . ?
N1 C1 C18 N6 -2.8(5) . . . . ?
C2 C1 C18 N6 172.1(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168343668
