#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/99/4319958.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_4319958
loop_
_publ_author_name
'Elvira C. Riesgo'
'Yi-Zhen Hu'
'Frédéric Bouvier'
'Randolph P. Thummel'
'Donald V. Scaltrito'
'Gerald J. Meyer'
_publ_section_title
;
 Crowded Cu(I) Complexes Involving Benzo[h]quinoline: π-Stacking Effects
 and Long-Lived Excited States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3413
_journal_page_last               3422
_journal_paper_doi               10.1021/ic010297h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C40 H24 N4 Cu +, Cl O4 -'
_chemical_formula_sum            'C40 H24 Cl Cu N4 O4'
_chemical_formula_weight         723.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.120(14)
_cell_angle_beta                 88.995(14)
_cell_angle_gamma                69.676(13)
_cell_formula_units_Z            2
_cell_length_a                   11.195(3)
_cell_length_b                   12.439(3)
_cell_length_c                   13.072(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      15.
_cell_measurement_theta_min      7.5
_cell_volume                     1583.1(7)
_computing_cell_refinement       'Bruker Xscans'
_computing_data_collection       'Bruker Xscans'
_computing_data_reduction        'Bruker Xscans'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4748
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7845
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Reddish-brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Flat column'
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0637P)²+1.8051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                3262
_reflns_number_total             4012
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic010297h.cif
_cod_data_source_block           k384
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1583.2(7)
_cod_database_code               4319958
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.43745(4) 0.79063(4) 0.73962(3) 0.03713(18) Uani 1 1 d . . .
N1 N 0.5413(3) 0.8955(3) 0.7318(2) 0.0346(7) Uani 1 1 d . . .
C2 C 0.5498(4) 0.9536(3) 0.7978(3) 0.0425(9) Uani 1 1 d . . .
H2 H 0.4968 0.9519 0.8545 0.051 Uiso 1 1 calc R . .
C3 C 0.6328(4) 1.0166(4) 0.7872(4) 0.0516(11) Uani 1 1 d . . .
H3 H 0.6325 1.0602 0.8330 0.062 Uiso 1 1 calc R . .
C4 C 0.7141(4) 1.0141(4) 0.7102(4) 0.0560(12) Uani 1 1 d . . .
H4 H 0.7730 1.0540 0.7038 0.067 Uiso 1 1 calc R . .
C5 C 0.7113(4) 0.9524(3) 0.6394(3) 0.0467(10) Uani 1 1 d . . .
C6 C 0.7982(4) 0.9398(4) 0.5590(4) 0.0645(13) Uani 1 1 d . . .
H6 H 0.8623 0.9738 0.5521 0.077 Uiso 1 1 calc R . .
C7 C 0.7897(4) 0.8808(4) 0.4942(4) 0.0633(13) Uani 1 1 d . . .
H7 H 0.8504 0.8713 0.4444 0.076 Uiso 1 1 calc R . .
C8 C 0.6911(4) 0.8310(4) 0.4976(3) 0.0505(11) Uani 1 1 d . . .
C9 C 0.6766(5) 0.7726(4) 0.4294(3) 0.0603(13) Uani 1 1 d . . .
H9 H 0.7356 0.7612 0.3786 0.072 Uiso 1 1 calc R . .
C10 C 0.5770(5) 0.7306(4) 0.4345(3) 0.0529(11) Uani 1 1 d . . .
C11 C 0.5595(6) 0.6706(4) 0.3635(4) 0.0675(14) Uani 1 1 d . . .
H11 H 0.6181 0.6585 0.3125 0.081 Uiso 1 1 calc R . .
C12 C 0.4627(6) 0.6319(4) 0.3682(3) 0.0704(16) Uani 1 1 d . . .
H12 H 0.4570 0.5888 0.3234 0.085 Uiso 1 1 calc R . .
C13 C 0.3652(5) 0.6538(4) 0.4404(3) 0.0598(13) Uani 1 1 d . . .
C14 C 0.2595(6) 0.6212(5) 0.4397(4) 0.0766(16) Uani 1 1 d . . .
H14 H 0.2525 0.5808 0.3928 0.092 Uiso 1 1 calc R . .
C15 C 0.1646(6) 0.6453(5) 0.5044(5) 0.0834(17) Uani 1 1 d . . .
H15 H 0.0945 0.6206 0.5027 0.100 Uiso 1 1 calc R . .
C16 C 0.1729(5) 0.7074(5) 0.5740(4) 0.0707(14) Uani 1 1 d . . .
H16 H 0.1076 0.7261 0.6181 0.085 Uiso 1 1 calc R . .
C17 C 0.2766(4) 0.7401(4) 0.5763(3) 0.0515(10) Uani 1 1 d . . .
H17 H 0.2815 0.7818 0.6227 0.062 Uiso 1 1 calc R . .
C18 C 0.3765(4) 0.7139(3) 0.5121(3) 0.0461(10) Uani 1 1 d . . .
C19 C 0.4874(4) 0.7485(3) 0.5121(3) 0.0415(9) Uani 1 1 d . . .
N20 N 0.5042(3) 0.7996(2) 0.5838(2) 0.0351(7) Uani 1 1 d . . .
C21 C 0.6019(3) 0.8410(3) 0.5754(3) 0.0386(9) Uani 1 1 d . . .
C22 C 0.6183(3) 0.8980(3) 0.6504(3) 0.0354(9) Uani 1 1 d . . .
N23 N 0.2653(3) 0.8363(2) 0.7936(2) 0.0309(7) Uani 1 1 d . . .
C24 C 0.1819(4) 0.9462(3) 0.7858(3) 0.0380(9) Uani 1 1 d . . .
H24 H 0.2063 1.0152 0.7563 0.046 Uiso 1 1 calc R . .
C25 C 0.0605(4) 0.9639(4) 0.8191(3) 0.0437(9) Uani 1 1 d . . .
H25 H 0.0052 1.0431 0.8134 0.052 Uiso 1 1 calc R . .
C26 C 0.0220(3) 0.8662(3) 0.8600(3) 0.0412(9) Uani 1 1 d . . .
H26 H -0.0609 0.8775 0.8808 0.049 Uiso 1 1 calc R . .
C27 C 0.1075(3) 0.7474(3) 0.8710(3) 0.0337(8) Uani 1 1 d . . .
C28 C 0.0742(4) 0.6405(4) 0.9130(3) 0.0398(9) Uani 1 1 d . . .
H28 H -0.0093 0.6484 0.9309 0.048 Uiso 1 1 calc R . .
C29 C 0.1617(3) 0.5278(3) 0.9274(3) 0.0390(9) Uani 1 1 d . . .
H29 H 0.1374 0.4585 0.9531 0.047 Uiso 1 1 calc R . .
C30 C 0.2908(3) 0.5122(3) 0.9041(3) 0.0307(8) Uani 1 1 d . . .
C31 C 0.3854(3) 0.3969(3) 0.9255(3) 0.0336(8) Uani 1 1 d . . .
H31 H 0.3647 0.3256 0.9550 0.040 Uiso 1 1 calc R . .
C32 C 0.5096(3) 0.3855(3) 0.9039(3) 0.0296(8) Uani 1 1 d . . .
C33 C 0.6082(3) 0.2663(3) 0.9255(3) 0.0354(8) Uani 1 1 d . . .
H33 H 0.5887 0.1946 0.9573 0.042 Uiso 1 1 calc R . .
C34 C 0.7268(4) 0.2560(3) 0.9009(3) 0.0390(9) Uani 1 1 d . . .
H34 H 0.7887 0.1771 0.9142 0.047 Uiso 1 1 calc R . .
C35 C 0.7623(3) 0.3620(3) 0.8547(3) 0.0342(8) Uani 1 1 d . . .
C36 C 0.8871(3) 0.3502(3) 0.8296(3) 0.0403(9) Uani 1 1 d . . .
H36 H 0.9479 0.2711 0.8416 0.048 Uiso 1 1 calc R . .
C37 C 0.9229(4) 0.4497(4) 0.7885(3) 0.0446(10) Uani 1 1 d . . .
H37 H 1.0065 0.4398 0.7697 0.054 Uiso 1 1 calc R . .
C38 C 0.8342(4) 0.5671(4) 0.7742(3) 0.0432(9) Uani 1 1 d . . .
H38 H 0.8589 0.6361 0.7475 0.052 Uiso 1 1 calc R . .
C39 C 0.7110(3) 0.5819(3) 0.7990(3) 0.0340(8) Uani 1 1 d . . .
H39 H 0.6532 0.6610 0.7909 0.041 Uiso 1 1 calc R . .
C40 C 0.6695(3) 0.4816(3) 0.8363(3) 0.0295(8) Uani 1 1 d . . .
C41 C 0.5389(3) 0.4945(3) 0.8581(2) 0.0275(8) Uani 1 1 d . . .
N42 N 0.4467(2) 0.6085(2) 0.8351(2) 0.0260(6) Uani 1 1 d . . .
C43 C 0.3269(3) 0.6156(3) 0.8592(2) 0.0275(8) Uani 1 1 d . . .
C44 C 0.2303(3) 0.7371(3) 0.8402(3) 0.0290(8) Uani 1 1 d . . .
Cl Cl 0.24623(8) 0.15173(8) 0.91646(8) 0.0414(3) Uani 1 1 d . . .
O1 O 0.1927(3) 0.2321(2) 0.9742(2) 0.0510(7) Uani 1 1 d . . .
O2 O 0.1901(3) 0.2080(3) 0.8044(2) 0.0637(8) Uani 1 1 d . . .
O3 O 0.2195(4) 0.0428(3) 0.9672(3) 0.0914(13) Uani 1 1 d . . .
O4 O 0.3802(3) 0.1237(4) 0.9226(4) 0.1017(15) 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'
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
_geom_angle_publ_flag
N23 Cu N1 118.07(11) . . ?
N23 Cu N42 82.28(10) . . ?
N1 Cu N42 137.46(11) . . ?
N23 Cu N20 135.42(11) . . ?
N1 Cu N20 81.80(11) . . ?
N42 Cu N20 110.53(10) . . ?
C2 N1 C22 118.1(3) . . ?
C2 N1 Cu 129.4(3) . . ?
C22 N1 Cu 112.4(2) . . ?
N1 C2 C3 123.3(4) . . ?
C4 C3 C2 118.9(4) . . ?
C3 C4 C5 120.4(4) . . ?
C4 C5 C22 117.3(4) . . ?
C4 C5 C6 124.2(4) . . ?
C22 C5 C6 118.5(4) . . ?
C7 C6 C5 121.1(4) . . ?
C6 C7 C8 122.2(4) . . ?
C9 C8 C21 116.8(4) . . ?
C9 C8 C7 124.0(4) . . ?
C21 C8 C7 119.2(4) . . ?
C8 C9 C10 120.9(4) . . ?
C9 C10 C19 119.2(4) . . ?
C9 C10 C11 121.9(4) . . ?
C19 C10 C11 119.0(5) . . ?
C12 C11 C10 121.4(5) . . ?
C11 C12 C13 122.0(4) . . ?
C14 C13 C18 118.8(5) . . ?
C14 C13 C12 122.0(5) . . ?
C18 C13 C12 119.2(5) . . ?
C15 C14 C13 122.6(5) . . ?
C14 C15 C16 119.4(5) . . ?
C17 C16 C15 119.1(5) . . ?
C16 C17 C18 122.4(4) . . ?
C17 C18 C13 117.7(4) . . ?
C17 C18 C19 123.7(3) . . ?
C13 C18 C19 118.5(4) . . ?
N20 C19 C10 120.6(4) . . ?
N20 C19 C18 119.8(3) . . ?
C10 C19 C18 119.7(4) . . ?
C21 N20 C19 118.5(3) . . ?
C21 N20 Cu 107.2(2) . . ?
C19 N20 Cu 132.3(3) . . ?
N20 C21 C8 123.8(4) . . ?
N20 C21 C22 118.6(3) . . ?
C8 C21 C22 117.6(4) . . ?
N1 C22 C5 121.8(3) . . ?
N1 C22 C21 117.2(3) . . ?
C5 C22 C21 121.0(3) . . ?
C24 N23 C44 117.6(3) . . ?
C24 N23 Cu 130.2(2) . . ?
C44 N23 Cu 112.1(2) . . ?
N23 C24 C25 123.2(3) . . ?
C26 C25 C24 119.5(3) . . ?
C25 C26 C27 119.5(3) . . ?
C44 C27 C26 117.1(3) . . ?
C44 C27 C28 120.1(3) . . ?
C26 C27 C28 122.8(3) . . ?
C29 C28 C27 120.5(3) . . ?
C28 C29 C30 121.1(3) . . ?
C31 C30 C43 117.1(3) . . ?
C31 C30 C29 122.6(3) . . ?
C43 C30 C29 120.3(3) . . ?
C32 C31 C30 120.9(3) . . ?
C31 C32 C41 118.8(3) . . ?
C31 C32 C33 121.2(3) . . ?
C41 C32 C33 119.9(3) . . ?
C34 C33 C32 121.0(3) . . ?
C33 C34 C35 121.7(3) . . ?
C36 C35 C40 119.4(3) . . ?
C36 C35 C34 121.2(3) . . ?
C40 C35 C34 119.4(3) . . ?
C37 C36 C35 121.8(3) . . ?
C36 C37 C38 119.4(3) . . ?
C39 C38 C37 120.2(3) . . ?
C38 C39 C40 121.6(3) . . ?
C39 C40 C35 117.4(3) . . ?
C39 C40 C41 123.2(3) . . ?
C35 C40 C41 119.4(3) . . ?
N42 C41 C32 121.0(3) . . ?
N42 C41 C40 120.5(3) . . ?
C32 C41 C40 118.5(3) . . ?
C43 N42 C41 118.3(3) . . ?
C43 N42 Cu 107.6(2) . . ?
C41 N42 Cu 133.1(2) . . ?
N42 C43 C30 123.8(3) . . ?
N42 C43 C44 118.2(3) . . ?
C30 C43 C44 118.0(3) . . ?
N23 C44 C27 122.9(3) . . ?
N23 C44 C43 117.3(3) . . ?
C27 C44 C43 119.8(3) . . ?
O3 Cl O4 110.4(3) . . ?
O3 Cl O2 108.4(2) . . ?
O4 Cl O2 110.4(2) . . ?
O3 Cl O1 108.4(2) . . ?
O4 Cl O1 108.47(18) . . ?
O2 Cl O1 110.74(17) . . ?
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
Cu N23 2.003(3) . ?
Cu N1 2.005(3) . ?
Cu N42 2.127(3) . ?
Cu N20 2.136(3) . ?
N1 C2 1.331(5) . ?
N1 C22 1.356(5) . ?
C2 C3 1.386(6) . ?
C3 C4 1.346(6) . ?
C4 C5 1.404(6) . ?
C5 C22 1.406(5) . ?
C5 C6 1.433(6) . ?
C6 C7 1.326(7) . ?
C7 C8 1.435(7) . ?
C8 C9 1.378(6) . ?
C8 C21 1.419(5) . ?
C9 C10 1.377(7) . ?
C10 C19 1.434(6) . ?
C10 C11 1.435(6) . ?
C11 C12 1.323(7) . ?
C12 C13 1.448(7) . ?
C13 C14 1.379(7) . ?
C13 C18 1.422(6) . ?
C14 C15 1.364(8) . ?
C15 C16 1.410(7) . ?
C16 C17 1.361(6) . ?
C17 C18 1.404(6) . ?
C18 C19 1.448(6) . ?
C19 N20 1.353(5) . ?
N20 C21 1.350(5) . ?
C21 C22 1.446(5) . ?
N23 C24 1.330(4) . ?
N23 C44 1.356(4) . ?
C24 C25 1.388(5) . ?
C25 C26 1.357(5) . ?
C26 C27 1.411(5) . ?
C27 C44 1.401(5) . ?
C27 C28 1.423(5) . ?
C28 C29 1.351(5) . ?
C29 C30 1.432(5) . ?
C30 C31 1.388(5) . ?
C30 C43 1.406(5) . ?
C31 C32 1.382(5) . ?
C32 C41 1.425(5) . ?
C32 C33 1.439(5) . ?
C33 C34 1.334(5) . ?
C34 C35 1.432(5) . ?
C35 C36 1.399(5) . ?
C35 C40 1.425(5) . ?
C36 C37 1.358(5) . ?
C37 C38 1.400(5) . ?
C38 C39 1.376(5) . ?
C39 C40 1.403(5) . ?
C40 C41 1.449(5) . ?
C41 N42 1.363(4) . ?
N42 C43 1.353(4) . ?
C43 C44 1.457(5) . ?
Cl O3 1.414(3) . ?
Cl O4 1.413(3) . ?
Cl O2 1.423(3) . ?
Cl O1 1.426(3) . ?
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
N23 Cu N1 C2 34.6(3) . . . . ?
N42 Cu N1 C2 -76.2(3) . . . . ?
N20 Cu N1 C2 172.3(3) . . . . ?
N23 Cu N1 C22 -150.0(2) . . . . ?
N42 Cu N1 C22 99.1(2) . . . . ?
N20 Cu N1 C22 -12.4(2) . . . . ?
C22 N1 C2 C3 0.2(5) . . . . ?
Cu N1 C2 C3 175.3(3) . . . . ?
N1 C2 C3 C4 -3.5(6) . . . . ?
C2 C3 C4 C5 2.2(6) . . . . ?
C3 C4 C5 C22 2.1(5) . . . . ?
C3 C4 C5 C6 -176.7(4) . . . . ?
C4 C5 C6 C7 -179.6(4) . . . . ?
C22 C5 C6 C7 1.6(6) . . . . ?
C5 C6 C7 C8 2.5(7) . . . . ?
C6 C7 C8 C9 177.9(4) . . . . ?
C6 C7 C8 C21 -2.3(6) . . . . ?
C21 C8 C9 C10 2.4(6) . . . . ?
C7 C8 C9 C10 -177.7(4) . . . . ?
C8 C9 C10 C19 0.1(6) . . . . ?
C8 C9 C10 C11 179.4(4) . . . . ?
C9 C10 C11 C12 -179.2(4) . . . . ?
C19 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 C13 3.6(7) . . . . ?
C11 C12 C13 C14 175.3(5) . . . . ?
C11 C12 C13 C18 -2.9(6) . . . . ?
C18 C13 C14 C15 0.6(7) . . . . ?
C12 C13 C14 C15 -177.6(4) . . . . ?
C13 C14 C15 C16 0.9(8) . . . . ?
C14 C15 C16 C17 -1.1(8) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C16 C17 C18 C13 1.7(6) . . . . ?
C16 C17 C18 C19 179.4(4) . . . . ?
C14 C13 C18 C17 -1.8(6) . . . . ?
C12 C13 C18 C17 176.4(4) . . . . ?
C14 C13 C18 C19 -179.7(4) . . . . ?
C12 C13 C18 C19 -1.5(5) . . . . ?
C9 C10 C19 N20 -3.7(5) . . . . ?
C11 C10 C19 N20 176.9(3) . . . . ?
C9 C10 C19 C18 175.0(3) . . . . ?
C11 C10 C19 C18 -4.4(5) . . . . ?
C17 C18 C19 N20 5.9(5) . . . . ?
C13 C18 C19 N20 -176.4(3) . . . . ?
C17 C18 C19 C10 -172.8(3) . . . . ?
C13 C18 C19 C10 5.0(5) . . . . ?
C10 C19 N20 C21 4.5(5) . . . . ?
C18 C19 N20 C21 -174.2(3) . . . . ?
C10 C19 N20 Cu -157.0(3) . . . . ?
C18 C19 N20 Cu 24.3(5) . . . . ?
N23 Cu N20 C21 137.1(2) . . . . ?
N1 Cu N20 C21 15.0(2) . . . . ?
N42 Cu N20 C21 -122.8(2) . . . . ?
N23 Cu N20 C19 -59.9(4) . . . . ?
N1 Cu N20 C19 178.0(3) . . . . ?
N42 Cu N20 C19 40.2(3) . . . . ?
C19 N20 C21 C8 -1.9(5) . . . . ?
Cu N20 C21 C8 163.9(3) . . . . ?
C19 N20 C21 C22 178.7(3) . . . . ?
Cu N20 C21 C22 -15.5(3) . . . . ?
C9 C8 C21 N20 -1.6(5) . . . . ?
C7 C8 C21 N20 178.6(3) . . . . ?
C9 C8 C21 C22 177.8(3) . . . . ?
C7 C8 C21 C22 -2.0(5) . . . . ?
C2 N1 C22 C5 4.4(5) . . . . ?
Cu N1 C22 C5 -171.5(3) . . . . ?
C2 N1 C22 C21 -176.3(3) . . . . ?
Cu N1 C22 C21 7.8(4) . . . . ?
C4 C5 C22 N1 -5.5(5) . . . . ?
C6 C5 C22 N1 173.3(3) . . . . ?
C4 C5 C22 C21 175.2(3) . . . . ?
C6 C5 C22 C21 -6.0(5) . . . . ?
N20 C21 C22 N1 6.2(5) . . . . ?
C8 C21 C22 N1 -173.2(3) . . . . ?
N20 C21 C22 C5 -174.4(3) . . . . ?
C8 C21 C22 C5 6.1(5) . . . . ?
N1 Cu N23 C24 30.4(3) . . . . ?
N42 Cu N23 C24 170.8(3) . . . . ?
N20 Cu N23 C24 -77.7(3) . . . . ?
N1 Cu N23 C44 -153.1(2) . . . . ?
N42 Cu N23 C44 -12.7(2) . . . . ?
N20 Cu N23 C44 98.8(2) . . . . ?
C44 N23 C24 C25 -2.4(5) . . . . ?
Cu N23 C24 C25 173.9(3) . . . . ?
N23 C24 C25 C26 -1.3(6) . . . . ?
C24 C25 C26 C27 1.9(5) . . . . ?
C25 C26 C27 C44 1.1(5) . . . . ?
C25 C26 C27 C28 -179.9(3) . . . . ?
C44 C27 C28 C29 2.4(5) . . . . ?
C26 C27 C28 C29 -176.5(3) . . . . ?
C27 C28 C29 C30 1.9(5) . . . . ?
C28 C29 C30 C31 175.2(3) . . . . ?
C28 C29 C30 C43 -3.9(5) . . . . ?
C43 C30 C31 C32 0.4(5) . . . . ?
C29 C30 C31 C32 -178.7(3) . . . . ?
C30 C31 C32 C41 -0.6(5) . . . . ?
C30 C31 C32 C33 -179.8(3) . . . . ?
C31 C32 C33 C34 177.6(3) . . . . ?
C41 C32 C33 C34 -1.5(5) . . . . ?
C32 C33 C34 C35 1.5(5) . . . . ?
C33 C34 C35 C36 179.8(3) . . . . ?
C33 C34 C35 C40 1.2(5) . . . . ?
C40 C35 C36 C37 0.3(5) . . . . ?
C34 C35 C36 C37 -178.3(3) . . . . ?
C35 C36 C37 C38 2.3(6) . . . . ?
C36 C37 C38 C39 -1.6(6) . . . . ?
C37 C38 C39 C40 -1.7(5) . . . . ?
C38 C39 C40 C35 4.2(5) . . . . ?
C38 C39 C40 C41 -176.9(3) . . . . ?
C36 C35 C40 C39 -3.5(5) . . . . ?
C34 C35 C40 C39 175.2(3) . . . . ?
C36 C35 C40 C41 177.5(3) . . . . ?
C34 C35 C40 C41 -3.8(5) . . . . ?
C31 C32 C41 N42 -0.3(4) . . . . ?
C33 C32 C41 N42 178.8(3) . . . . ?
C31 C32 C41 C40 179.7(3) . . . . ?
C33 C32 C41 C40 -1.2(4) . . . . ?
C39 C40 C41 N42 4.9(5) . . . . ?
C35 C40 C41 N42 -176.2(3) . . . . ?
C39 C40 C41 C32 -175.1(3) . . . . ?
C35 C40 C41 C32 3.8(4) . . . . ?
C32 C41 N42 C43 1.4(4) . . . . ?
C40 C41 N42 C43 -178.6(3) . . . . ?
C32 C41 N42 Cu -165.4(2) . . . . ?
C40 C41 N42 Cu 14.6(4) . . . . ?
N23 Cu N42 C43 14.09(19) . . . . ?
N1 Cu N42 C43 137.8(2) . . . . ?
N20 Cu N42 C43 -121.7(2) . . . . ?
N23 Cu N42 C41 -178.1(3) . . . . ?
N1 Cu N42 C41 -54.4(3) . . . . ?
N20 Cu N42 C41 46.1(3) . . . . ?
C41 N42 C43 C30 -1.7(4) . . . . ?
Cu N42 C43 C30 168.3(2) . . . . ?
C41 N42 C43 C44 176.7(3) . . . . ?
Cu N42 C43 C44 -13.4(3) . . . . ?
C31 C30 C43 N42 0.7(5) . . . . ?
C29 C30 C43 N42 179.9(3) . . . . ?
C31 C30 C43 C44 -177.6(3) . . . . ?
C29 C30 C43 C44 1.5(4) . . . . ?
C24 N23 C44 C27 5.6(5) . . . . ?
Cu N23 C44 C27 -171.4(2) . . . . ?
C24 N23 C44 C43 -173.7(3) . . . . ?
Cu N23 C44 C43 9.4(3) . . . . ?
C26 C27 C44 N23 -5.0(5) . . . . ?
C28 C27 C44 N23 176.0(3) . . . . ?
C26 C27 C44 C43 174.3(3) . . . . ?
C28 C27 C44 C43 -4.7(5) . . . . ?
N42 C43 C44 N23 3.6(4) . . . . ?
C30 C43 C44 N23 -178.0(3) . . . . ?
N42 C43 C44 C27 -175.7(3) . . . . ?
C30 C43 C44 C27 2.7(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139133741
