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#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/15/7121573.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_7121573
loop_
_publ_author_name
'Nikolayenko, Varvara I.'
'van Wyk, Lisa M.'
'Munro, Orde Q.'
'Barbour, Leonard J.'
_publ_section_title
;
 Supramolecular solvatochromism: mechanistic insight from crystallography,
 spectroscopy and theory.
;
_journal_issue                   51
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6975
_journal_page_last               6978
_journal_paper_doi               10.1039/c8cc02197j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C32 H36 Cl4 Cu2 N8, 0.88(C4 H10 O)'
_chemical_formula_sum            'C35.52 H44.8 Cl4 Cu2 N8 O0.88'
_chemical_formula_weight         866.81
_chemical_name_common            5_100K
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.182(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5758(4)
_cell_length_b                   13.2950(6)
_cell_length_c                   17.9793(8)
_cell_measurement_reflns_used    7749
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      28.136
_cell_measurement_theta_min      2.275
_cell_volume                     2041.54(16)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31495
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.275
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, 2016'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       Block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0598
_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)+(0.0482P)²+5.2811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3387
_reflns_number_total             5076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc02197j3.cif
_cod_data_source_block           5_100K
_cod_depositor_comments
'Adding full bibliography for 7121568--7121574.cif.'
_cod_original_formula_sum        'C35.52 H44.80 Cl4 Cu2 N8 O0.88'
_cod_database_code               7121573
_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_min   0.768
_shelx_estimated_absorpt_t_max   0.816
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.30249(6) 0.69599(4) 0.10003(3) 0.02200(15) Uani 1 1 d . . . . .
Cl2 Cl 0.17080(12) 0.62665(8) 0.19246(6) 0.0248(2) Uani 1 1 d . . . . .
Cl1 Cl 0.52411(12) 0.64151(9) 0.05378(6) 0.0289(3) Uani 1 1 d . . . . .
N3 N 0.0506(4) 1.3850(3) 0.05834(19) 0.0218(7) Uani 1 1 d . . . . .
N4 N -0.1621(4) 1.3522(2) -0.01473(18) 0.0200(7) Uani 1 1 d . . . . .
N1 N 0.3975(4) 0.8107(3) 0.15673(19) 0.0238(8) Uani 1 1 d . . . . .
N2 N 0.4359(4) 0.9456(3) 0.22650(19) 0.0241(8) Uani 1 1 d . . . . .
C6 C 0.3529(5) 1.1247(3) 0.2241(2) 0.0234(9) Uani 1 1 d . . . . .
C16 C 0.0812(5) 1.2586(4) -0.0424(2) 0.0284(10) Uani 1 1 d . . . . .
H16A H 0.071700 1.276661 -0.095433 0.043 Uiso 1 1 calc R U . . .
H16B H 0.040925 1.190339 -0.036471 0.043 Uiso 1 1 calc R U . . .
H16C H 0.191496 1.261318 -0.022776 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3282(5) 0.8792(3) 0.1974(2) 0.0254(9) Uani 1 1 d . . . . .
C9 C 0.2577(5) 1.2911(3) 0.1357(2) 0.0217(9) Uani 1 1 d . . . . .
C5 C 0.4062(5) 1.0345(3) 0.2714(2) 0.0277(10) Uani 1 1 d . . . . .
H5A H 0.503177 1.052192 0.302700 0.033 Uiso 1 1 calc R U . . .
H5B H 0.324875 1.017959 0.305160 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2135(5) 1.3847(3) 0.0908(2) 0.0258(9) Uani 1 1 d . . . . .
H12A H 0.231137 1.444247 0.123563 0.031 Uiso 1 1 calc R U . . .
H12B H 0.283299 1.390813 0.050092 0.031 Uiso 1 1 calc R U . . .
C1 C 0.5544(5) 0.8370(3) 0.1602(3) 0.0277(10) Uani 1 1 d . . . . .
H1 H 0.632470 0.802545 0.135858 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5783(5) 0.9188(3) 0.2033(3) 0.0288(10) Uani 1 1 d . . . . .
H2 H 0.675406 0.951964 0.215521 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4587(5) 1.1737(3) 0.1821(2) 0.0268(10) Uani 1 1 d . . . . .
H7 H 0.563881 1.150889 0.183589 0.032 Uiso 1 1 calc R U . . .
C13 C -0.0680(5) 1.4438(3) 0.0829(2) 0.0266(10) Uani 1 1 d . . . . .
H13 H -0.059146 1.490035 0.123326 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4110(5) 1.2557(3) 0.1382(2) 0.0277(10) Uani 1 1 d . . . . .
H8 H 0.483775 1.288159 0.109415 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1533(5) 1.2413(3) 0.1775(3) 0.0287(10) Uani 1 1 d . . . . .
H10 H 0.047914 1.263737 0.176024 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1604(6) 0.8857(4) 0.2093(4) 0.0513(16) Uani 1 1 d . . . . .
H4A H 0.113343 0.943248 0.181641 0.077 Uiso 1 1 calc R U . . .
H4B H 0.149052 0.894307 0.262711 0.077 Uiso 1 1 calc R U . . .
H4C H 0.107295 0.823734 0.191588 0.077 Uiso 1 1 calc R U . . .
C11 C 0.2011(6) 1.1586(4) 0.2215(3) 0.0306(10) Uani 1 1 d . . . . .
H11 H 0.128241 1.125556 0.249968 0.037 Uiso 1 1 calc R U . . .
C14 C -0.1992(5) 1.4222(3) 0.0379(2) 0.0245(9) Uani 1 1 d . . . . .
H14 H -0.299913 1.450475 0.041814 0.029 Uiso 1 1 calc R U . . .
C15 C -0.0111(5) 1.3308(3) -0.0004(2) 0.0233(9) Uani 1 1 d . . . . .
O1A O -0.021(4) 1.009(3) -0.003(2) 0.037(4) Uani 0.440(5) 1 d . . P A -1
C1A C -0.285(3) 1.046(4) 0.017(2) 0.090(11) Uani 0.440(5) 1 d . . P A -1
H1A1 H -0.283530 1.094385 -0.024381 0.135 Uiso 0.440(5) 1 calc R U P A -1
H1A2 H -0.348235 1.073608 0.054941 0.135 Uiso 0.440(5) 1 calc R U P A -1
H1A3 H -0.329633 0.982546 -0.001794 0.135 Uiso 0.440(5) 1 calc R U P A -1
C2A C -0.117(2) 1.0289(11) 0.0516(8) 0.053(4) Uani 0.440(5) 1 d . . P A -1
H2A1 H -0.079592 1.089321 0.080013 0.064 Uiso 0.440(5) 1 calc R U P A -1
H2A2 H -0.115330 0.971434 0.086613 0.064 Uiso 0.440(5) 1 calc R U P A -1
C3A C 0.140(2) 0.9834(13) 0.0211(10) 0.063(5) Uani 0.440(5) 1 d . . P A -1
H3A1 H 0.190903 1.041933 0.047106 0.076 Uiso 0.440(5) 1 calc R U P A -1
H3A2 H 0.139773 0.927564 0.057616 0.076 Uiso 0.440(5) 1 calc R U P A -1
C4A C 0.229(3) 0.954(3) -0.038(2) 0.087(11) Uani 0.440(5) 1 d . . P A -1
H4A1 H 0.225246 1.007417 -0.075562 0.131 Uiso 0.440(5) 1 calc R U P A -1
H4A2 H 0.185774 0.891945 -0.060526 0.131 Uiso 0.440(5) 1 calc R U P A -1
H4A3 H 0.337910 0.942738 -0.018068 0.131 Uiso 0.440(5) 1 calc R U P A -1
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'
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
N1 Cu1 N4 148.26(14) . 3_575
N1 Cu1 Cl1 96.68(11) . .
N4 Cu1 Cl1 94.84(10) 3_575 .
N1 Cu1 Cl2 98.29(11) . .
N4 Cu1 Cl2 97.32(10) 3_575 .
Cl1 Cu1 Cl2 128.68(5) . .
C15 N3 C13 107.7(3) . .
C15 N3 C12 127.1(4) . .
C13 N3 C12 125.2(3) . .
C15 N4 C14 107.0(3) . .
C15 N4 Cu1 126.7(3) . 3_575
C14 N4 Cu1 126.1(3) . 3_575
C3 N1 C1 106.3(4) . .
C3 N1 Cu1 128.7(3) . .
C1 N1 Cu1 125.0(3) . .
C3 N2 C2 108.0(4) . .
C3 N2 C5 126.5(4) . .
C2 N2 C5 125.4(4) . .
C11 C6 C7 119.3(4) . .
C11 C6 C5 121.0(4) . .
C7 C6 C5 119.7(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C3 N2 109.6(4) . .
N1 C3 C4 127.2(4) . .
N2 C3 C4 123.1(4) . .
C10 C9 C8 118.3(4) . .
C10 C9 C12 122.6(4) . .
C8 C9 C12 119.0(4) . .
N2 C5 C6 112.8(3) . .
N2 C5 H5A 109.0 . .
C6 C5 H5A 109.0 . .
N2 C5 H5B 109.0 . .
C6 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N3 C12 C9 113.5(4) . .
N3 C12 H12A 108.9 . .
C9 C12 H12A 108.9 . .
N3 C12 H12B 108.9 . .
C9 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C2 C1 N1 109.2(4) . .
C2 C1 H1 125.4 . .
N1 C1 H1 125.4 . .
C1 C2 N2 107.0(4) . .
C1 C2 H2 126.5 . .
N2 C2 H2 126.5 . .
C8 C7 C6 120.2(4) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C14 C13 N3 106.5(4) . .
C14 C13 H13 126.7 . .
N3 C13 H13 126.7 . .
C7 C8 C9 120.9(4) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C9 C10 C11 120.9(4) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C11 C10 120.4(4) . .
C6 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C13 C14 N4 108.7(4) . .
C13 C14 H14 125.7 . .
N4 C14 H14 125.7 . .
N4 C15 N3 110.1(4) . .
N4 C15 C16 126.3(4) . .
N3 C15 C16 123.6(4) . .
C2A O1A C3A 117(3) . .
C2A C1A H1A1 109.5 . .
C2A C1A H1A2 109.5 . .
H1A1 C1A H1A2 109.5 . .
C2A C1A H1A3 109.5 . .
H1A1 C1A H1A3 109.5 . .
H1A2 C1A H1A3 109.5 . .
O1A C2A C1A 110(2) . .
O1A C2A H2A1 109.6 . .
C1A C2A H2A1 109.6 . .
O1A C2A H2A2 109.6 . .
C1A C2A H2A2 109.6 . .
H2A1 C2A H2A2 108.2 . .
C4A C3A O1A 114(2) . .
C4A C3A H3A1 108.8 . .
O1A C3A H3A1 108.8 . .
C4A C3A H3A2 108.8 . .
O1A C3A H3A2 108.8 . .
H3A1 C3A H3A2 107.7 . .
C3A C4A H4A1 109.5 . .
C3A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C3A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.969(4) .
Cu1 N4 1.970(3) 3_575
Cu1 Cl1 2.2615(11) .
Cu1 Cl2 2.2860(11) .
N3 C15 1.347(5) .
N3 C13 1.386(5) .
N3 C12 1.465(5) .
N4 C15 1.328(5) .
N4 C14 1.385(5) .
N1 C3 1.340(5) .
N1 C1 1.386(5) .
N2 C3 1.349(5) .
N2 C2 1.373(6) .
N2 C5 1.466(5) .
C6 C11 1.374(6) .
C6 C7 1.394(6) .
C6 C5 1.517(6) .
C16 C15 1.491(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C3 C4 1.477(6) .
C9 C10 1.388(6) .
C9 C8 1.393(6) .
C9 C12 1.513(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C1 C2 1.341(6) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C7 C8 1.385(6) .
C7 H7 0.9500 .
C13 C14 1.356(6) .
C13 H13 0.9500 .
C8 H8 0.9500 .
C10 C11 1.394(7) .
C10 H10 0.9500 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C11 H11 0.9500 .
C14 H14 0.9500 .
O1A C2A 1.36(4) .
O1A C3A 1.45(2) .
C1A C2A 1.53(3) .
C1A H1A1 0.9800 .
C1A H1A2 0.9800 .
C1A H1A3 0.9800 .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C3A C4A 1.42(4) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
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
C16 H16A Cl2 0.98 2.89 3.637(5) 133.5 3_575
C16 H16B O1A 0.98 2.55 3.51(4) 169.4 .
C16 H16C Cl1 0.98 2.86 3.659(5) 139.4 3_675
C5 H5A Cl2 0.99 2.96 3.829(5) 147.1 2_655
C5 H5A Cl1 0.99 2.87 3.453(4) 118.5 2_655
C12 H12A Cl2 0.99 2.79 3.734(5) 159.0 1_565
C12 H12B Cl1 0.99 2.64 3.605(4) 165.8 3_675
C1 H1 Cl1 0.95 2.72 3.224(5) 114.1 .
C13 H13 Cl2 0.95 2.88 3.641(5) 138.0 1_565
C4 H4C Cl2 0.98 2.68 3.459(6) 137.1 .
C14 H14 Cl1 0.95 2.97 3.786(4) 144.5 1_465
C14 H14 Cl1 0.95 2.75 3.220(4) 111.5 3_575
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
C1 N1 C3 N2 -0.8(5) .
Cu1 N1 C3 N2 -179.4(3) .
C1 N1 C3 C4 178.2(5) .
Cu1 N1 C3 C4 -0.4(7) .
C2 N2 C3 N1 0.3(5) .
C5 N2 C3 N1 177.0(4) .
C2 N2 C3 C4 -178.8(5) .
C5 N2 C3 C4 -2.1(7) .
C3 N2 C5 C6 -82.9(5) .
C2 N2 C5 C6 93.2(5) .
C11 C6 C5 N2 109.0(5) .
C7 C6 C5 N2 -70.5(5) .
C15 N3 C12 C9 -74.0(5) .
C13 N3 C12 C9 107.0(4) .
C10 C9 C12 N3 -34.5(6) .
C8 C9 C12 N3 148.5(4) .
C3 N1 C1 C2 1.1(5) .
Cu1 N1 C1 C2 179.7(3) .
N1 C1 C2 N2 -0.9(5) .
C3 N2 C2 C1 0.4(5) .
C5 N2 C2 C1 -176.4(4) .
C11 C6 C7 C8 -0.1(6) .
C5 C6 C7 C8 179.4(4) .
C15 N3 C13 C14 0.4(5) .
C12 N3 C13 C14 179.5(4) .
C6 C7 C8 C9 0.6(7) .
C10 C9 C8 C7 -0.9(6) .
C12 C9 C8 C7 176.2(4) .
C8 C9 C10 C11 0.8(6) .
C12 C9 C10 C11 -176.2(4) .
C7 C6 C11 C10 -0.1(7) .
C5 C6 C11 C10 -179.6(4) .
C9 C10 C11 C6 -0.3(7) .
N3 C13 C14 N4 -1.0(5) .
C15 N4 C14 C13 1.1(5) .
Cu1 N4 C14 C13 -173.6(3) 3_575
C14 N4 C15 N3 -0.9(5) .
Cu1 N4 C15 N3 173.8(3) 3_575
C14 N4 C15 C16 179.7(4) .
Cu1 N4 C15 C16 -5.6(6) 3_575
C13 N3 C15 N4 0.3(5) .
C12 N3 C15 N4 -178.8(4) .
C13 N3 C15 C16 179.8(4) .
C12 N3 C15 C16 0.7(7) .
C3A O1A C2A C1A -175(3) .
C2A O1A C3A C4A 174(3) .
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1 PubChem 139188619
