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#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/26/4322676.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_4322676
loop_
_publ_author_name
'Lisa M. Berreau'
'Jason A. Halfen'
'Victor G. Young'
'William B. Tolman'
_publ_section_title
;
 Synthesis and Copper Coordination Chemistry of Hindered
 1,4,7-Triazacyclononane Ligands with Amide Appendages
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1091
_journal_page_last               1098
_journal_paper_doi               10.1021/ic971115f
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'Lisa Berreau/ Prof. W. Tolman'
_chemical_formula_sum            'C21 H43 Cl Cu N5 O5'
_chemical_formula_weight         544.59
_chemical_name_common            96110
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.0617(5)
_cell_length_b                   18.2953(6)
_cell_length_c                   19.7456(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_volume                     5441.1(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25090
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_obs          0.0607
_refine_ls_shift/esd_max         0.033
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0485P)²+14.4659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1403
_refine_ls_wR_factor_obs         0.1324
_reflns_number_observed          4046
_reflns_number_total             4788
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971115f_4.cif
_cod_data_source_block           96110
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+14.4659P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+14.4659P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322676
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.72692(3) 0.08162(3) 0.56226(2) 0.0373(2) Uani 1 d . .
N1 N 0.8475(2) 0.0145(2) 0.57201(15) 0.0302(7) Uani 1 d . .
N2 N 0.8193(2) 0.1698(2) 0.5450(2) 0.0358(8) Uani 1 d . .
N3 N 0.7368(2) 0.0618(2) 0.4584(2) 0.0371(8) Uani 1 d . .
N4 N 0.9144(2) -0.1265(2) 0.7017(2) 0.0338(7) Uani 1 d . .
N5 N 0.6404(2) 0.0709(2) 0.6294(2) 0.0416(8) Uani 1 d . .
O1 O 0.9820(2) -0.08274(15) 0.60644(14) 0.0394(7) Uani 1 d . .
C1 C 0.9234(3) 0.0657(2) 0.5675(2) 0.0363(9) Uani 1 d . .
H1A H 0.9489(3) 0.0635(2) 0.5213(2) 0.043(12) Uiso 1 calc R .
H1B H 0.9701(3) 0.0502(2) 0.5998(2) 0.036(11) Uiso 1 calc R .
C2 C 0.8968(3) 0.1441(2) 0.5831(2) 0.0419(10) Uani 1 d . .
H2A H 0.8839(3) 0.1481(2) 0.6321(2) 0.049(13) Uiso 1 calc R .
H2B H 0.9477(3) 0.1765(2) 0.5731(2) 0.031(10) Uiso 1 calc R .
C3 C 0.8342(3) 0.1723(2) 0.4704(2) 0.0394(10) Uani 1 d . .
H3A H 0.8919(3) 0.1490(2) 0.4600(2) 0.042(11) Uiso 1 calc R .
H3B H 0.8378(3) 0.2240(2) 0.4558(2) 0.037(11) Uiso 1 calc R .
C4 C 0.7619(3) 0.1343(2) 0.4301(2) 0.0415(10) Uani 1 d . .
H4A H 0.7087(3) 0.1660(2) 0.4290(2) 0.037(11) Uiso 1 calc R .
H4B H 0.7825(3) 0.1277(2) 0.3829(2) 0.046(12) Uiso 1 calc R .
C5 C 0.8129(3) 0.0102(2) 0.4478(2) 0.0391(9) Uani 1 d . .
H5A H 0.8655(3) 0.0383(2) 0.4330(2) 0.042(12) Uiso 1 calc R .
H5B H 0.7974(3) -0.0245(2) 0.4111(2) 0.040(11) Uiso 1 calc R .
C6 C 0.8365(3) -0.0330(2) 0.5114(2) 0.0356(9) Uani 1 d . .
H6A H 0.7892(3) -0.0692(2) 0.5205(2) 0.031(10) Uiso 1 calc R .
H6B H 0.8924(3) -0.0601(2) 0.5034(2) 0.050(12) Uiso 1 calc R .
C7 C 0.7849(3) 0.2410(2) 0.5730(2) 0.0529(12) Uani 1 d . .
H7A H 0.7699(3) 0.2324(2) 0.6217(2) 0.062(15) Uiso 1 calc R .
C8 C 0.8538(4) 0.3025(3) 0.5709(3) 0.0637(15) Uani 1 d . .
H8A H 0.9059(10) 0.2884(8) 0.5975(14) 0.102(22) Uiso 1 calc R .
H8B H 0.8279(8) 0.3472(5) 0.5898(15) 0.067(15) Uiso 1 calc R .
H8C H 0.8716(16) 0.3113(12) 0.5238(3) 0.062(15) Uiso 1 calc R .
C9 C 0.6990(3) 0.2637(3) 0.5373(3) 0.0623(14) Uani 1 d . .
H9A H 0.6573(9) 0.2226(6) 0.5371(14) 0.076(17) Uiso 1 calc R .
H9B H 0.7123(5) 0.2781(16) 0.4906(6) 0.079(18) Uiso 1 calc R .
H9C H 0.6723(11) 0.3051(11) 0.5614(10) 0.066(15) Uiso 1 calc R .
C10 C 0.6536(3) 0.0334(3) 0.4247(2) 0.0522(12) Uani 1 d . .
H10A H 0.6647(3) 0.0294(3) 0.3749(2) 0.049(13) Uiso 1 calc R .
C11 C 0.5757(3) 0.0845(3) 0.4359(3) 0.069(2) Uani 1 d . .
H11A H 0.5868(11) 0.1309(8) 0.4125(16) 0.105(23) Uiso 1 calc R .
H11B H 0.5685(15) 0.0937(16) 0.4845(3) 0.081(19) Uiso 1 calc R .
H11C H 0.5215(5) 0.0621(9) 0.4180(17) 0.093(20) Uiso 1 calc R .
C12 C 0.6299(3) -0.0421(3) 0.4519(3) 0.0602(14) Uani 1 d . .
H12A H 0.6795(9) -0.0757(5) 0.4438(14) 0.074(18) Uiso 1 calc R .
H12B H 0.5768(12) -0.0603(8) 0.4287(11) 0.075(17) Uiso 1 calc R .
H12C H 0.6183(19) -0.0389(4) 0.5006(4) 0.050(13) Uiso 1 calc R .
C13 C 0.8432(2) -0.0265(2) 0.6357(2) 0.0308(8) Uani 1 d . .
H13A H 0.7862(2) -0.0534(2) 0.6371(2) 0.039(11) Uiso 1 calc R .
H13B H 0.8431(2) 0.0087(2) 0.6737(2) 0.031(10) Uiso 1 calc R .
C14 C 0.9197(2) -0.0816(2) 0.6468(2) 0.0315(8) Uani 1 d . .
C15 C 0.8339(3) -0.1262(3) 0.7436(2) 0.0496(12) Uani 1 d . .
H15A H 0.8495(4) -0.1386(17) 0.7904(4) 0.073(16) Uiso 1 calc R .
H15B H 0.7917(9) -0.1623(13) 0.7260(10) 0.084(19) Uiso 1 calc R .
H15C H 0.8068(12) -0.0775(5) 0.7424(13) 0.070(16) Uiso 1 calc R .
C16 C 0.9848(3) -0.1841(2) 0.7132(2) 0.0354(9) Uani 1 d . .
C17 C 0.9659(3) -0.2279(3) 0.7781(2) 0.0533(12) Uani 1 d . .
H17A H 0.9652(20) -0.1948(4) 0.8170(3) 0.079(18) Uiso 1 calc R .
H17B H 1.0123(11) -0.2648(11) 0.7844(8) 0.072(16) Uiso 1 calc R .
H17C H 0.9081(10) -0.2521(13) 0.7741(7) 0.059(15) Uiso 1 calc R .
C18 C 0.9859(3) -0.2378(2) 0.6542(2) 0.0458(11) Uani 1 d . .
H18A H 0.9287(7) -0.2632(10) 0.6518(8) 0.056(14) Uiso 1 calc R .
H18B H 1.0335(11) -0.2736(9) 0.6611(7) 0.066(15) Uiso 1 calc R .
H18C H 0.9963(17) -0.2112(3) 0.6119(3) 0.035(11) Uiso 1 calc R .
C19 C 1.0750(3) -0.1468(2) 0.7230(3) 0.0479(11) Uani 1 d . .
H19A H 1.0729(6) -0.1158(12) 0.7635(8) 0.056(14) Uiso 1 calc R .
H19B H 1.0884(9) -0.1166(12) 0.6833(6) 0.053(13) Uiso 1 calc R .
H19C H 1.1212(4) -0.1840(2) 0.7285(14) 0.057(14) Uiso 1 calc R .
C20 C 0.5942(3) 0.0645(2) 0.6742(2) 0.0455(11) Uani 1 d . .
C21 C 0.5343(4) 0.0574(3) 0.7322(3) 0.075(2) Uani 1 d . .
H21C H 0.5608(14) 0.0811(22) 0.7718(7) 0.131(31) Uiso 1 calc R .
H21B H 0.5244(25) 0.0056(3) 0.7420(15) 0.153(32) Uiso 1 calc R .
H21A H 0.4774(11) 0.0809(22) 0.7216(9) 0.110(25) Uiso 1 calc R .
Cl1 Cl 0.76901(8) 0.14649(7) 0.79488(7) 0.0579(3) Uani 0.39 d PDU 1
O2 O 0.7631(12) 0.1876(7) 0.7384(5) 0.158(10) Uani 0.39 d PDU 1
O3 O 0.8255(11) 0.1774(9) 0.8410(7) 0.205(11) Uani 0.39 d PDU 1
O4 O 0.6900(7) 0.1413(9) 0.8284(9) 0.164(9) Uani 0.39 d PDU 1
O5 O 0.7976(12) 0.0776(5) 0.7820(7) 0.151(9) Uani 0.39 d PDU 1
Cl1' Cl 0.76901(8) 0.14649(7) 0.79488(7) 0.0579(3) Uani 0.61 d PDU 2
O2' O 0.7354(8) 0.1898(5) 0.7436(4) 0.123(5) Uani 0.61 d PDU 2
O3' O 0.7687(7) 0.1822(4) 0.8532(3) 0.106(3) Uani 0.61 d PDU 2
O4' O 0.7222(9) 0.0832(5) 0.7962(5) 0.170(7) Uani 0.61 d PDU 2
O5' O 0.8535(4) 0.1298(7) 0.7743(5) 0.147(5) Uani 0.61 d PDU 2
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
N5 Cu1 N3 136.72(15) . . ?
N5 Cu1 N2 129.79(14) . . ?
N3 Cu1 N2 85.91(13) . . ?
N5 Cu1 N1 117.05(13) . . ?
N3 Cu1 N1 86.00(12) . . ?
N2 Cu1 N1 84.22(12) . . ?
C13 N1 C1 114.2(3) . . ?
C13 N1 C6 112.7(3) . . ?
C1 N1 C6 114.0(3) . . ?
C13 N1 Cu1 108.9(2) . . ?
C1 N1 Cu1 106.2(2) . . ?
C6 N1 Cu1 99.4(2) . . ?
C2 N2 C3 113.4(3) . . ?
C2 N2 C7 111.3(3) . . ?
C3 N2 C7 112.9(3) . . ?
C2 N2 Cu1 101.0(2) . . ?
C3 N2 Cu1 106.0(2) . . ?
C7 N2 Cu1 111.5(3) . . ?
C4 N3 C5 108.4(3) . . ?
C4 N3 C10 110.6(3) . . ?
C5 N3 C10 110.9(3) . . ?
C4 N3 Cu1 103.4(3) . . ?
C5 N3 Cu1 107.5(2) . . ?
C10 N3 Cu1 115.6(3) . . ?
C14 N4 C15 119.8(3) . . ?
C14 N4 C16 119.9(3) . . ?
C15 N4 C16 119.8(3) . . ?
C20 N5 Cu1 173.7(4) . . ?
N1 C1 C2 112.4(3) . . ?
N2 C2 C1 114.2(3) . . ?
N2 C3 C4 113.3(3) . . ?
N3 C4 C3 113.2(3) . . ?
N3 C5 C6 113.0(3) . . ?
N1 C6 C5 112.7(3) . . ?
N2 C7 C9 110.9(4) . . ?
N2 C7 C8 113.1(4) . . ?
C9 C7 C8 111.1(4) . . ?
N3 C10 C11 111.5(4) . . ?
N3 C10 C12 110.5(4) . . ?
C11 C10 C12 109.1(4) . . ?
N1 C13 C14 115.0(3) . . ?
O1 C14 N4 123.4(3) . . ?
O1 C14 C13 119.1(3) . . ?
N4 C14 C13 117.5(3) . . ?
N4 C16 C18 110.0(3) . . ?
N4 C16 C19 109.2(3) . . ?
C18 C16 C19 111.9(4) . . ?
N4 C16 C17 111.0(3) . . ?
C18 C16 C17 107.6(3) . . ?
C19 C16 C17 106.9(4) . . ?
N5 C20 C21 179.1(5) . . ?
O2 Cl1 O5 112.6(6) . . ?
O2 Cl1 O4 112.5(7) . . ?
O5 Cl1 O4 107.7(7) . . ?
O2 Cl1 O3 111.2(7) . . ?
O5 Cl1 O3 108.2(7) . . ?
O4 Cl1 O3 104.3(7) . . ?
O3' Cl1' O4' 113.8(5) . . ?
O3' Cl1' O5' 111.8(5) . . ?
O4' Cl1' O5' 107.3(6) . . ?
O3' Cl1' O2' 110.7(5) . . ?
O4' Cl1' O2' 108.3(5) . . ?
O5' Cl1' O2' 104.5(5) . . ?
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
Cu1 N5 1.869(3) . ?
Cu1 N3 2.089(3) . ?
Cu1 N2 2.158(3) . ?
Cu1 N1 2.201(3) . ?
N1 C13 1.465(5) . ?
N1 C1 1.482(5) . ?
N1 C6 1.487(5) . ?
N2 C2 1.467(5) . ?
N2 C3 1.491(5) . ?
N2 C7 1.506(5) . ?
N3 C4 1.488(5) . ?
N3 C5 1.499(5) . ?
N3 C10 1.511(5) . ?
N4 C14 1.361(5) . ?
N4 C15 1.467(5) . ?
N4 C16 1.513(5) . ?
N5 C20 1.133(5) . ?
O1 C14 1.231(5) . ?
C1 C2 1.520(5) . ?
C3 C4 1.518(6) . ?
C5 C6 1.527(5) . ?
C7 C9 1.532(7) . ?
C7 C8 1.532(7) . ?
C10 C11 1.517(7) . ?
C10 C12 1.525(7) . ?
C13 C14 1.548(5) . ?
C16 C18 1.523(6) . ?
C16 C19 1.532(6) . ?
C16 C17 1.538(6) . ?
C20 C21 1.463(6) . ?
Cl1 O2 1.349(5) . ?
Cl1 O5 1.356(5) . ?
Cl1 O4 1.365(5) . ?
Cl1 O3 1.368(6) . ?
Cl1' O3' 1.324(5) . ?
Cl1' O4' 1.357(5) . ?
Cl1' O5' 1.370(5) . ?
Cl1' O2' 1.382(5) . ?
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
N5 Cu1 N1 C13 -4.1(3) . . . . ?
N3 Cu1 N1 C13 -145.7(2) . . . . ?
N2 Cu1 N1 C13 128.0(2) . . . . ?
N5 Cu1 N1 C1 -127.5(2) . . . . ?
N3 Cu1 N1 C1 90.9(2) . . . . ?
N2 Cu1 N1 C1 4.6(2) . . . . ?
N5 Cu1 N1 C6 114.0(2) . . . . ?
N3 Cu1 N1 C6 -27.6(2) . . . . ?
N2 Cu1 N1 C6 -113.9(2) . . . . ?
N5 Cu1 N2 C2 92.6(3) . . . . ?
N3 Cu1 N2 C2 -114.4(2) . . . . ?
N1 Cu1 N2 C2 -28.1(2) . . . . ?
N5 Cu1 N2 C3 -148.9(2) . . . . ?
N3 Cu1 N2 C3 4.0(2) . . . . ?
N1 Cu1 N2 C3 90.4(2) . . . . ?
N5 Cu1 N2 C7 -25.7(3) . . . . ?
N3 Cu1 N2 C7 127.3(3) . . . . ?
N1 Cu1 N2 C7 -146.4(3) . . . . ?
N5 Cu1 N3 C4 123.5(3) . . . . ?
N2 Cu1 N3 C4 -25.8(2) . . . . ?
N1 Cu1 N3 C4 -110.3(2) . . . . ?
N5 Cu1 N3 C5 -122.0(3) . . . . ?
N2 Cu1 N3 C5 88.7(3) . . . . ?
N1 Cu1 N3 C5 4.2(2) . . . . ?
N5 Cu1 N3 C10 2.4(4) . . . . ?
N2 Cu1 N3 C10 -146.9(3) . . . . ?
N1 Cu1 N3 C10 128.6(3) . . . . ?
N3 Cu1 N5 C20 158.5(31) . . . . ?
N2 Cu1 N5 C20 -62.9(32) . . . . ?
N1 Cu1 N5 C20 43.2(32) . . . . ?
C13 N1 C1 C2 -99.6(4) . . . . ?
C6 N1 C1 C2 128.8(4) . . . . ?
Cu1 N1 C1 C2 20.4(4) . . . . ?
C3 N2 C2 C1 -63.5(4) . . . . ?
C7 N2 C2 C1 168.0(3) . . . . ?
Cu1 N2 C2 C1 49.5(4) . . . . ?
N1 C1 C2 N2 -50.6(5) . . . . ?
C2 N2 C3 C4 129.5(4) . . . . ?
C7 N2 C3 C4 -102.8(4) . . . . ?
Cu1 N2 C3 C4 19.5(4) . . . . ?
C5 N3 C4 C3 -69.1(4) . . . . ?
C10 N3 C4 C3 169.1(4) . . . . ?
Cu1 N3 C4 C3 44.8(4) . . . . ?
N2 C3 C4 N3 -45.4(5) . . . . ?
C4 N3 C5 C6 132.3(4) . . . . ?
C10 N3 C5 C6 -106.1(4) . . . . ?
Cu1 N3 C5 C6 21.1(4) . . . . ?
C13 N1 C6 C5 162.5(3) . . . . ?
C1 N1 C6 C5 -65.2(4) . . . . ?
Cu1 N1 C6 C5 47.3(3) . . . . ?
N3 C5 C6 N1 -50.1(5) . . . . ?
C2 N2 C7 C9 -174.6(4) . . . . ?
C3 N2 C7 C9 56.6(5) . . . . ?
Cu1 N2 C7 C9 -62.7(4) . . . . ?
C2 N2 C7 C8 59.9(5) . . . . ?
C3 N2 C7 C8 -68.9(5) . . . . ?
Cu1 N2 C7 C8 171.8(3) . . . . ?
C4 N3 C10 C11 -60.6(5) . . . . ?
C5 N3 C10 C11 179.1(4) . . . . ?
Cu1 N3 C10 C11 56.5(4) . . . . ?
C4 N3 C10 C12 177.9(4) . . . . ?
C5 N3 C10 C12 57.6(5) . . . . ?
Cu1 N3 C10 C12 -65.0(5) . . . . ?
C1 N1 C13 C14 -66.7(4) . . . . ?
C6 N1 C13 C14 65.5(4) . . . . ?
Cu1 N1 C13 C14 174.8(2) . . . . ?
C15 N4 C14 O1 -174.4(4) . . . . ?
C16 N4 C14 O1 -3.5(6) . . . . ?
C15 N4 C14 C13 6.0(5) . . . . ?
C16 N4 C14 C13 176.9(3) . . . . ?
N1 C13 C14 O1 6.9(5) . . . . ?
N1 C13 C14 N4 -173.5(3) . . . . ?
C14 N4 C16 C18 -61.3(4) . . . . ?
C15 N4 C16 C18 109.5(4) . . . . ?
C14 N4 C16 C19 62.0(5) . . . . ?
C15 N4 C16 C19 -127.2(4) . . . . ?
C14 N4 C16 C17 179.7(4) . . . . ?
C15 N4 C16 C17 -9.5(5) . . . . ?
Cu1 N5 C20 C21 97.4(337) . . . . ?
loop_
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1 PubChem 168337493
