#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/61/7026151.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_7026151
loop_
_publ_author_name
'Oguadinma, Paul O.'
'Rodrigue-Witchel, Alexandre'
'Reber, Christian'
'Schaper, Frank'
_publ_section_title
;
 Intramolecular pi-stacking in copper(I) diketiminate phenanthroline
 complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8759
_journal_page_last               8768
_journal_paper_doi               10.1039/c0dt00240b
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C40 H39 Cu N4'
_chemical_formula_sum            'C40 H39 Cu N4'
_chemical_formula_weight         639.29
_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                104.773(1)
_cell_angle_beta                 92.322(1)
_cell_angle_gamma                94.659(1)
_cell_formula_units_Z            2
_cell_length_a                   10.6782(2)
_cell_length_b                   12.4794(2)
_cell_length_c                   12.8241(2)
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    200
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      3.57
_cell_volume                     1643.63(5)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            20597
_diffrn_reflns_theta_full        68.26
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                5088
_reflns_number_total             5875
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0dt00240b.txt
_cod_data_source_block           paul27
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (52
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (79
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (120 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026151
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
Cu1 Cu 0.27001(2) 0.26242(2) 0.76869(2) 0.04351(12) Uani 1 1 d .
N1 N 0.29008(14) 0.37478(12) 0.90768(12) 0.0431(3) Uani 1 1 d .
N2 N 0.43597(14) 0.20539(13) 0.77122(14) 0.0470(4) Uani 1 1 d .
N3 N 0.10145(12) 0.14912(11) 0.76780(11) 0.0348(3) Uani 1 1 d .
N4 N 0.18597(14) 0.25736(12) 0.62525(12) 0.0404(3) Uani 1 1 d .
C1 C 0.3821(2) 0.44343(18) 1.09480(17) 0.0636(6) Uani 1 1 d .
H1A H 0.3004 0.4336 1.1251 0.095 Uiso 1 1 calc R
H1B H 0.3997 0.5214 1.0935 0.095 Uiso 1 1 calc R
H1C H 0.4482 0.4233 1.1396 0.095 Uiso 1 1 calc R
C2 C 0.37881(19) 0.36913(16) 0.98056(15) 0.0481(5) Uani 1 1 d .
C3 C 0.47841(19) 0.30023(17) 0.95875(17) 0.0519(5) Uani 1 1 d .
H3A H 0.5314 0.3002 1.0201 0.062 Uiso 1 1 calc R
C4 C 0.51105(18) 0.23247(16) 0.86158(18) 0.0512(5) Uani 1 1 d .
C5 C 0.6414(2) 0.1904(2) 0.8615(2) 0.0782(8) Uani 1 1 d .
H5A H 0.6330 0.1089 0.8395 0.117 Uiso 1 1 calc R
H5B H 0.6828 0.2164 0.9343 0.117 Uiso 1 1 calc R
H5C H 0.6921 0.2190 0.8107 0.117 Uiso 1 1 calc R
C6 C 0.1241(2) 0.47137(17) 0.84280(17) 0.0539(5) Uani 1 1 d .
C7 C 0.0028(2) 0.42137(18) 0.81851(19) 0.0601(5) Uani 1 1 d .
H7A H -0.0332 0.3798 0.8643 0.072 Uiso 1 1 calc R
C8 C -0.0679(3) 0.4307(2) 0.7284(2) 0.0775(7) Uani 1 1 d .
H8A H -0.1508 0.3945 0.7122 0.093 Uiso 1 1 calc R
C9 C -0.0179(3) 0.4920(3) 0.6630(2) 0.0866(9) Uani 1 1 d .
H9A H -0.0661 0.4986 0.6015 0.104 Uiso 1 1 calc R
C10 C 0.1009(3) 0.5435(3) 0.6862(2) 0.0889(10) Uani 1 1 d .
H10A H 0.1352 0.5866 0.6411 0.107 Uiso 1 1 calc R
C11 C 0.1727(2) 0.5333(2) 0.7760(2) 0.0721(7) Uani 1 1 d .
H11A H 0.2557 0.5693 0.7913 0.087 Uiso 1 1 calc R
C12 C 0.2013(2) 0.45882(18) 0.93997(17) 0.0584(5) Uani 1 1 d .
H12A H 0.2482 0.5312 0.9769 0.070 Uiso 1 1 calc R
H12B H 0.1443 0.4369 0.9916 0.070 Uiso 1 1 calc R
C13 C 0.53686(16) 0.23382(17) 0.60702(16) 0.0494(5) Uani 1 1 d .
C14 C 0.56801(19) 0.1967(2) 0.50021(18) 0.0611(6) Uani 1 1 d .
H14A H 0.5573 0.1193 0.4655 0.073 Uiso 1 1 calc R
C15 C 0.6141(2) 0.2705(3) 0.44389(19) 0.0736(7) Uani 1 1 d .
H15A H 0.6363 0.2429 0.3716 0.088 Uiso 1 1 calc R
C16 C 0.6283(2) 0.3826(2) 0.4906(2) 0.0716(7) Uani 1 1 d .
H16A H 0.6586 0.4330 0.4508 0.086 Uiso 1 1 calc R
C17 C 0.5979(2) 0.4216(2) 0.5967(2) 0.0688(6) Uani 1 1 d .
H17A H 0.6082 0.4993 0.6304 0.083 Uiso 1 1 calc R
C18 C 0.5526(2) 0.34774(18) 0.65381(18) 0.0581(5) Uani 1 1 d .
H18A H 0.5319 0.3756 0.7265 0.070 Uiso 1 1 calc R
C19 C 0.48554(19) 0.15220(17) 0.66880(19) 0.0575(5) Uani 1 1 d .
H19A H 0.4178 0.1006 0.6230 0.069 Uiso 1 1 calc R
H19B H 0.5537 0.1074 0.6827 0.069 Uiso 1 1 calc R
C20 C 0.05800(15) 0.10012(13) 0.84267(13) 0.0360(4) Uani 1 1 d .
C21 C -0.05868(17) 0.03618(15) 0.82746(16) 0.0456(4) Uani 1 1 d .
H21A H -0.0873 0.0029 0.8821 0.055 Uiso 1 1 calc R
C22 C -0.13070(17) 0.02207(16) 0.73403(16) 0.0475(4) Uani 1 1 d .
H22A H -0.2090 -0.0225 0.7228 0.057 Uiso 1 1 calc R
C23 C -0.08976(16) 0.07304(15) 0.65464(15) 0.0431(4) Uani 1 1 d .
C24 C -0.15887(18) 0.06235(18) 0.55328(17) 0.0533(5) Uani 1 1 d .
H24A H -0.2376 0.0184 0.5378 0.064 Uiso 1 1 calc R
C25 C -0.11404(19) 0.11347(18) 0.48009(16) 0.0557(5) Uani 1 1 d .
H25A H -0.1614 0.1042 0.4136 0.067 Uiso 1 1 calc R
C26 C 0.00306(19) 0.18135(16) 0.50003(15) 0.0475(4) Uani 1 1 d .
C27 C 0.0540(2) 0.23641(18) 0.42601(16) 0.0570(5) Uani 1 1 d .
H27A H 0.0102 0.2298 0.3584 0.068 Uiso 1 1 calc R
C28 C 0.1666(2) 0.29913(19) 0.45230(17) 0.0582(5) Uani 1 1 d .
H28A H 0.2018 0.3367 0.4030 0.070 Uiso 1 1 calc R
C29 C 0.2300(2) 0.30808(17) 0.55143(16) 0.0504(5) Uani 1 1 d .
H29A H 0.3085 0.3523 0.5679 0.060 Uiso 1 1 calc R
C30 C 0.07384(17) 0.19369(14) 0.59810(14) 0.0401(4) Uani 1 1 d .
C31 C 0.02710(15) 0.13763(13) 0.67660(13) 0.0359(4) Uani 1 1 d .
C32 C 0.14090(16) 0.11568(14) 0.94311(14) 0.0368(4) Uani 1 1 d .
C33 C 0.24767(16) 0.05775(15) 0.94010(14) 0.0416(4) Uani 1 1 d .
C34 C 0.32740(17) 0.07885(17) 1.03340(15) 0.0475(4) Uani 1 1 d .
H34A H 0.3993 0.0386 1.0324 0.057 Uiso 1 1 calc R
C35 C 0.30507(17) 0.15623(17) 1.12694(15) 0.0483(5) Uani 1 1 d .
C36 C 0.19634(18) 0.20939(15) 1.12965(14) 0.0444(4) Uani 1 1 d .
H36A H 0.1787 0.2609 1.1946 0.053 Uiso 1 1 calc R
C37 C 0.11159(16) 0.18944(14) 1.03939(14) 0.0399(4) Uani 1 1 d .
C38 C 0.27807(19) -0.02527(17) 0.83860(17) 0.0533(5) Uani 1 1 d .
H38A H 0.2016 -0.0729 0.8063 0.080 Uiso 1 1 calc R
H38B H 0.3416 -0.0713 0.8564 0.080 Uiso 1 1 calc R
H38C H 0.3108 0.0144 0.7872 0.080 Uiso 1 1 calc R
C39 C 0.4002(2) 0.1835(2) 1.22352(18) 0.0655(6) Uani 1 1 d .
H39A H 0.4309 0.1146 1.2333 0.098 Uiso 1 1 calc R
H39B H 0.3600 0.2208 1.2886 0.098 Uiso 1 1 calc R
H39C H 0.4711 0.2327 1.2110 0.098 Uiso 1 1 calc R
C40 C -0.0089(2) 0.24563(17) 1.04855(17) 0.0557(5) Uani 1 1 d .
H40A H -0.0297 0.2648 0.9808 0.084 Uiso 1 1 calc R
H40B H 0.0020 0.3135 1.1080 0.084 Uiso 1 1 calc R
H40C H -0.0773 0.1950 1.0628 0.084 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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_publ_flag
N1 CU1 N2 98.46(7) y
N1 CU1 N4 133.43(6) y
N2 CU1 N4 118.09(7) y
N1 CU1 N3 108.76(6) y
N2 CU1 N3 118.71(6) y
N4 CU1 N3 79.28(5) y
C2 N1 C12 117.51(17) y
C2 N1 CU1 119.74(13) y
C12 N1 CU1 122.38(13) y
C4 N2 C19 119.86(17) y
C4 N2 CU1 120.71(14) y
C19 N2 CU1 118.30(13) y
C20 N3 C31 117.84(14) y
C20 N3 CU1 131.74(11) y
C31 N3 CU1 110.15(10) y
C29 N4 C30 116.54(16) y
C29 N4 CU1 126.79(13) y
C30 N4 CU1 116.65(11) y
C2 C1 H1A 109.5 ?
C2 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C2 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
N1 C2 C3 124.15(18) y
N1 C2 C1 120.31(19) y
C3 C2 C1 115.48(18) y
C4 C3 C2 130.14(18) y
C4 C3 H3A 114.9 ?
C2 C3 H3A 114.9 ?
N2 C4 C3 123.46(18) y
N2 C4 C5 120.1(2) y
C3 C4 C5 116.38(19) y
C4 C5 H5A 109.5 ?
C4 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
C4 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
C7 C6 C11 118.0(2) y
C7 C6 C12 120.9(2) y
C11 C6 C12 121.2(2) y
C6 C7 C8 121.3(2) y
C6 C7 H7A 119.4 ?
C8 C7 H7A 119.4 ?
C9 C8 C7 119.8(3) y
C9 C8 H8A 120.1 ?
C7 C8 H8A 120.1 ?
C10 C9 C8 120.0(3) y
C10 C9 H9A 120 ?
C8 C9 H9A 120 ?
C9 C10 C11 120.3(3) y
C9 C10 H10A 119.8 ?
C11 C10 H10A 119.8 ?
C6 C11 C10 120.6(3) y
C6 C11 H11A 119.7 ?
C10 C11 H11A 119.7 ?
N1 C12 C6 111.02(16) y
N1 C12 H12A 109.4 ?
C6 C12 H12A 109.4 ?
N1 C12 H12B 109.4 ?
C6 C12 H12B 109.4 ?
H12A C12 H12B 108 ?
C18 C13 C14 117.3(2) y
C18 C13 C19 121.68(18) y
C14 C13 C19 120.97(19) y
C15 C14 C13 121.1(2) y
C15 C14 H14A 119.4 ?
C13 C14 H14A 119.4 ?
C16 C15 C14 121.0(2) y
C16 C15 H15A 119.5 ?
C14 C15 H15A 119.5 ?
C15 C16 C17 119.0(2) y
C15 C16 H16A 120.5 ?
C17 C16 H16A 120.5 ?
C16 C17 C18 120.2(2) y
C16 C17 H17A 119.9 ?
C18 C17 H17A 119.9 ?
C17 C18 C13 121.4(2) y
C17 C18 H18A 119.3 ?
C13 C18 H18A 119.3 ?
N2 C19 C13 113.78(16) y
N2 C19 H19A 108.8 ?
C13 C19 H19A 108.8 ?
N2 C19 H19B 108.8 ?
C13 C19 H19B 108.8 ?
H19A C19 H19B 107.7 ?
N3 C20 C21 121.98(16) y
N3 C20 C32 116.72(14) y
C21 C20 C32 121.30(15) y
C22 C21 C20 119.69(17) y
C22 C21 H21A 120.2 ?
C20 C21 H21A 120.2 ?
C21 C22 C23 120.14(17) y
C21 C22 H22A 119.9 ?
C23 C22 H22A 119.9 ?
C22 C23 C31 116.87(16) y
C22 C23 C24 124.10(17) y
C31 C23 C24 119.03(17) y
C25 C24 C23 121.17(18) y
C25 C24 H24A 119.4 ?
C23 C24 H24A 119.4 ?
C24 C25 C26 121.55(18) y
C24 C25 H25A 119.2 ?
C26 C25 H25A 119.2 ?
C30 C26 C27 117.25(18) y
C30 C26 C25 119.07(18) y
C27 C26 C25 123.67(18) y
C28 C27 C26 119.34(18) y
C28 C27 H27A 120.3 ?
C26 C27 H27A 120.3 ?
C27 C28 C29 119.86(19) y
C27 C28 H28A 120.1 ?
C29 C28 H28A 120.1 ?
N4 C29 C28 123.39(19) y
N4 C29 H29A 118.3 ?
C28 C29 H29A 118.3 ?
N4 C30 C26 123.59(17) y
N4 C30 C31 116.70(15) y
C26 C30 C31 119.70(16) y
N3 C31 C23 123.41(16) y
N3 C31 C30 117.12(14) y
C23 C31 C30 119.46(16) y
C33 C32 C37 120.53(16) y
C33 C32 C20 119.74(15) y
C37 C32 C20 119.72(15) y
C34 C33 C32 118.50(17) y
C34 C33 C38 120.15(17) y
C32 C33 C38 121.35(16) y
C35 C34 C33 122.06(18) y
C35 C34 H34A 119 ?
C33 C34 H34A 119 ?
C34 C35 C36 118.52(17) y
C34 C35 C39 120.18(19) y
C36 C35 C39 121.28(19) y
C35 C36 C37 121.76(18) y
C35 C36 H36A 119.1 ?
C37 C36 H36A 119.1 ?
C36 C37 C32 118.42(16) y
C36 C37 C40 119.48(17) y
C32 C37 C40 122.09(16) y
C33 C38 H38A 109.5 ?
C33 C38 H38B 109.5 ?
H38A C38 H38B 109.5 ?
C33 C38 H38C 109.5 ?
H38A C38 H38C 109.5 ?
H38B C38 H38C 109.5 ?
C35 C39 H39A 109.5 ?
C35 C39 H39B 109.5 ?
H39A C39 H39B 109.5 ?
C35 C39 H39C 109.5 ?
H39A C39 H39C 109.5 ?
H39B C39 H39C 109.5 ?
C37 C40 H40A 109.5 ?
C37 C40 H40B 109.5 ?
H40A C40 H40B 109.5 ?
C37 C40 H40C 109.5 ?
H40A C40 H40C 109.5 ?
H40B C40 H40C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 1.9583(15) y
Cu1 N2 1.9647(15) y
Cu1 N4 1.9976(15) y
Cu1 N3 2.1944(13) y
N1 C2 1.322(2) y
N1 C12 1.464(3) y
N2 C4 1.334(2) y
N2 C19 1.454(3) y
N3 C20 1.342(2) y
N3 C31 1.356(2) y
N4 C29 1.346(2) y
N4 C30 1.363(2) y
C1 C2 1.518(3) y
C1 H1a 0.98 ?
C1 H1b 0.98 ?
C1 H1c 0.98 ?
C2 C3 1.414(3) y
C3 C4 1.391(3) y
C3 H3a 0.95 ?
C4 C5 1.527(3) y
C5 H5a 0.98 ?
C5 H5b 0.98 ?
C5 H5c 0.98 ?
C6 C7 1.379(3) y
C6 C11 1.382(3) y
C6 C12 1.515(3) y
C7 C8 1.390(3) y
C7 H7a 0.95 ?
C8 C9 1.367(4) y
C8 H8a 0.95 ?
C9 C10 1.360(4) y
C9 H9a 0.95 ?
C10 C11 1.395(4) y
C10 H10a 0.95 ?
C11 H11a 0.95 ?
C12 H12a 0.99 ?
C12 H12b 0.99 ?
C13 C18 1.388(3) y
C13 C14 1.393(3) y
C13 C19 1.524(3) y
C14 C15 1.380(4) y
C14 H14a 0.95 ?
C15 C16 1.368(4) y
C15 H15a 0.95 ?
C16 C17 1.385(3) y
C16 H16a 0.95 ?
C17 C18 1.387(3) y
C17 H17a 0.95 ?
C18 H18a 0.95 ?
C19 H19a 0.99 ?
C19 H19b 0.99 ?
C20 C21 1.402(2) y
C20 C32 1.494(2) y
C21 C22 1.362(3) y
C21 H21a 0.95 ?
C22 C23 1.398(3) y
C22 H22a 0.95 ?
C23 C31 1.407(2) y
C23 C24 1.439(2) y
C24 C25 1.345(3) y
C24 H24a 0.95 ?
C25 C26 1.428(3) y
C25 H25a 0.95 ?
C26 C30 1.408(2) y
C26 C27 1.408(3) y
C27 C28 1.361(3) y
C27 H27a 0.95 ?
C28 C29 1.390(3) y
C28 H28a 0.95 ?
C29 H29a 0.95 ?
C30 C31 1.447(2) y
C32 C33 1.395(2) y
C32 C37 1.403(2) y
C33 C34 1.395(2) y
C33 C38 1.508(3) y
C34 C35 1.378(3) y
C34 H34a 0.95 ?
C35 C36 1.381(3) y
C35 C39 1.520(2) y
C36 C37 1.397(2) y
C36 H36a 0.95 ?
C37 C40 1.509(3) y
C38 H38a 0.98 ?
C38 H38b 0.98 ?
C38 H38c 0.98 ?
C39 H39a 0.98 ?
C39 H39b 0.98 ?
C39 H39c 0.98 ?
C40 H40a 0.98 ?
C40 H40b 0.98 ?
C40 H40c 0.98 ?
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_publ_flag
N2 CU1 N1 C2 -18.50(14) y
N4 CU1 N1 C2 -161.28(12) y
N3 CU1 N1 C2 105.79(13) y
N2 CU1 N1 C12 168.60(15) y
N4 CU1 N1 C12 25.82(18) y
N3 CU1 N1 C12 -67.11(16) y
N1 CU1 N2 C4 11.91(15) y
N4 CU1 N2 C4 162.04(13) y
N3 CU1 N2 C4 -104.98(14) y
N1 CU1 N2 C19 -155.91(13) y
N4 CU1 N2 C19 -5.78(16) y
N3 CU1 N2 C19 87.20(14) y
N1 CU1 N3 C20 -43.77(15) y
N2 CU1 N3 C20 67.52(16) y
N4 CU1 N3 C20 -176.20(15) y
N1 CU1 N3 C31 130.01(11) y
N2 CU1 N3 C31 -118.69(11) y
N4 CU1 N3 C31 -2.41(11) y
N1 CU1 N4 C29 76.94(17) y
N2 CU1 N4 C29 -60.35(17) y
N3 CU1 N4 C29 -177.30(16) y
N1 CU1 N4 C30 -104.83(13) y
N2 CU1 N4 C30 117.88(12) y
N3 CU1 N4 C30 0.93(12) y
C12 N1 C2 C3 -173.59(18) y
CU1 N1 C2 C3 13.2(2) y
C12 N1 C2 C1 3.4(3) y
CU1 N1 C2 C1 -169.88(13) y
N1 C2 C3 C4 4.8(3) y
C1 C2 C3 C4 -172.25(19) y
C19 N2 C4 C3 168.37(18) y
CU1 N2 C4 C3 0.7(3) y
C19 N2 C4 C5 -10.5(3) y
CU1 N2 C4 C5 -178.13(15) y
C2 C3 C4 N2 -12.9(3) y
C2 C3 C4 C5 166.0(2) y
C11 C6 C7 C8 1.4(3) y
C12 C6 C7 C8 -178.8(2) y
C6 C7 C8 C9 -1.2(4) y
C7 C8 C9 C10 0.1(4) y
C8 C9 C10 C11 0.6(4) y
C7 C6 C11 C10 -0.6(3) y
C12 C6 C11 C10 179.5(2) y
C9 C10 C11 C6 -0.3(4) y
C2 N1 C12 C6 168.04(16) y
CU1 N1 C12 C6 -18.9(2) y
C7 C6 C12 N1 100.5(2) y
C11 C6 C12 N1 -79.6(2) y
C18 C13 C14 C15 0.8(3) y
C19 C13 C14 C15 179.78(19) y
C13 C14 C15 C16 -1.3(3) y
C14 C15 C16 C17 1.2(4) y
C15 C16 C17 C18 -0.7(4) y
C16 C17 C18 C13 0.2(3) y
C14 C13 C18 C17 -0.2(3) y
C19 C13 C18 C17 -179.2(2) y
C4 N2 C19 C13 -91.4(2) y
CU1 N2 C19 C13 76.50(19) y
C18 C13 C19 N2 9.9(3) y
C14 C13 C19 N2 -169.06(17) y
C31 N3 C20 C21 1.7(2) y
CU1 N3 C20 C21 175.14(12) y
C31 N3 C20 C32 -179.02(14) y
CU1 N3 C20 C32 -5.6(2) y
N3 C20 C21 C22 0.4(3) y
C32 C20 C21 C22 -178.77(17) y
C20 C21 C22 C23 -1.4(3) y
C21 C22 C23 C31 0.1(3) y
C21 C22 C23 C24 179.57(18) y
C22 C23 C24 C25 -179.9(2) y
C31 C23 C24 C25 -0.5(3) y
C23 C24 C25 C26 -0.7(3) y
C24 C25 C26 C30 0.9(3) y
C24 C25 C26 C27 179.9(2) y
C30 C26 C27 C28 -0.8(3) y
C25 C26 C27 C28 -179.84(19) y
C26 C27 C28 C29 0.1(3) y
C30 N4 C29 C28 0.7(3) y
CU1 N4 C29 C28 178.97(15) y
C27 C28 C29 N4 -0.1(3) y
C29 N4 C30 C26 -1.5(3) y
CU1 N4 C30 C26 -179.91(13) y
C29 N4 C30 C31 179.08(15) y
CU1 N4 C30 C31 0.7(2) y
C27 C26 C30 N4 1.5(3) y
C25 C26 C30 N4 -179.35(17) y
C27 C26 C30 C31 -179.07(16) y
C25 C26 C30 C31 0.0(3) y
C20 N3 C31 C23 -3.1(2) y
CU1 N3 C31 C23 -177.84(13) y
C20 N3 C31 C30 178.26(14) y
CU1 N3 C31 C30 3.50(18) y
C22 C23 C31 N3 2.2(3) y
C24 C23 C31 N3 -177.29(16) y
C22 C23 C31 C30 -179.22(16) y
C24 C23 C31 C30 1.3(3) y
N4 C30 C31 N3 -3.0(2) y
C26 C30 C31 N3 177.58(15) y
N4 C30 C31 C23 178.31(15) y
C26 C30 C31 C23 -1.1(2) y
N3 C20 C32 C33 -74.6(2) y
C21 C20 C32 C33 104.7(2) y
N3 C20 C32 C37 104.67(18) y
C21 C20 C32 C37 -76.1(2) y
C37 C32 C33 C34 -3.0(2) y
C20 C32 C33 C34 176.24(15) y
C37 C32 C33 C38 177.56(17) y
C20 C32 C33 C38 -3.2(2) y
C32 C33 C34 C35 -1.3(3) y
C38 C33 C34 C35 178.17(17) y
C33 C34 C35 C36 3.9(3) y
C33 C34 C35 C39 -174.81(17) y
C34 C35 C36 C37 -2.2(3) y
C39 C35 C36 C37 176.44(17) y
C35 C36 C37 C32 -1.9(3) y
C35 C36 C37 C40 177.01(17) y
C33 C32 C37 C36 4.5(2) y
C20 C32 C37 C36 -174.70(15) y
C33 C32 C37 C40 -174.35(17) y
C20 C32 C37 C40 6.4(2) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139161993
