#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/52/2215243.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2215243
loop_
_publ_author_name
'Yu, Ming-Ming'
'Zhang, Yu-Na'
'Wei, Liu-He'
_publ_section_title
;
 Aquabis(2,2'-bipyridine-κ²N,N')copper(II)
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           PV2015
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2380
_journal_page_last               m2380
_journal_paper_doi               10.1107/S1600536807033557
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C10 H8 N2)2 (H2 O)] (B F4)2'
_chemical_formula_moiety         'C20 H18 Cu N4 O 2+ , 2B F4 -'
_chemical_formula_sum            'C20 H18 B2 Cu F8 N4 O'
_chemical_formula_weight         567.54
_chemical_name_systematic
;
Aquabis(2,2'-bipyridine-κ²N,N')copper(II) bis(tetrafluoridoborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.507(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0961(16)
_cell_length_b                   13.571(2)
_cell_length_c                   19.338(3)
_cell_measurement_reflns_used    2544
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.30
_cell_volume                     2321.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11615
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.852472
_exptl_absorpt_correction_T_min  0.780146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.370
_refine_ls_extinction_coef       0.0078(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0615P)²+1.4025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                2549
_reflns_number_total             4090
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215243
_cod_database_fobs_code          2215243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.94520(6) 0.73629(4) 0.86050(3) 0.0429(2) Uani d . 1 . .
O O1 0.9400(4) 0.5864(3) 0.86045(18) 0.0758(11) Uani d D 1 . .
H H1A 0.8685 0.5616 0.8775 0.091 Uiso d RD 1 . .
H H1B 1.0214 0.5516 0.8665 0.091 Uiso d RD 1 . .
N N1 1.0849(4) 0.7371(2) 0.79494(19) 0.0451(9) Uani d . 1 . .
N N2 0.8180(4) 0.8221(2) 0.77547(17) 0.0419(9) Uani d . 1 . .
N N3 0.8064(4) 0.7459(2) 0.92541(18) 0.0398(8) Uani d . 1 . .
N N4 1.0677(4) 0.8328(2) 0.93734(18) 0.0432(9) Uani d . 1 . .
C C1 1.2179(5) 0.6899(4) 0.8075(3) 0.0615(14) Uani d . 1 . .
H H1 1.2488 0.6553 0.8499 0.074 Uiso calc R 1 . .
C C2 1.3106(6) 0.6902(4) 0.7609(3) 0.0652(14) Uani d . 1 . .
H H2 1.4019 0.6563 0.7714 0.078 Uiso calc R 1 . .
C C3 1.2659(6) 0.7414(4) 0.6989(3) 0.0596(13) Uani d . 1 . .
H H3 1.3271 0.7438 0.6666 0.072 Uiso calc R 1 . .
C C4 1.1294(6) 0.7893(3) 0.6849(2) 0.0532(12) Uani d . 1 . .
H H4 1.0975 0.8242 0.6427 0.064 Uiso calc R 1 . .
C C5 1.0392(5) 0.7859(3) 0.7329(2) 0.0384(10) Uani d . 1 . .
C C6 0.8878(5) 0.8317(3) 0.7217(2) 0.0389(10) Uani d . 1 . .
C C7 0.8180(6) 0.8806(3) 0.6600(2) 0.0500(12) Uani d . 1 . .
H H7 0.8680 0.8880 0.6235 0.060 Uiso calc R 1 . .
C C8 0.6743(6) 0.9182(3) 0.6525(3) 0.0589(13) Uani d . 1 . .
H H8 0.6255 0.9498 0.6108 0.071 Uiso calc R 1 . .
C C9 0.6046(6) 0.9080(3) 0.7084(3) 0.0587(13) Uani d . 1 . .
H H9 0.5079 0.9329 0.7050 0.070 Uiso calc R 1 . .
C C10 0.6803(5) 0.8605(3) 0.7689(2) 0.0500(12) Uani d . 1 . .
H H10 0.6339 0.8549 0.8067 0.060 Uiso calc R 1 . .
C C11 0.6722(5) 0.7006(3) 0.9144(2) 0.0514(12) Uani d . 1 . .
H H11 0.6407 0.6623 0.8738 0.062 Uiso calc R 1 . .
C C12 0.5795(5) 0.7083(4) 0.9609(3) 0.0583(13) Uani d . 1 . .
H H12 0.4875 0.6753 0.9520 0.070 Uiso calc R 1 . .
C C13 0.6240(6) 0.7651(3) 1.0202(3) 0.0568(13) Uani d . 1 . .
H H13 0.5616 0.7725 1.0517 0.068 Uiso calc R 1 . .
C C14 0.7635(5) 0.8118(3) 1.0329(2) 0.0510(12) Uani d . 1 . .
H H14 0.7967 0.8499 1.0735 0.061 Uiso calc R 1 . .
C C15 0.8525(5) 0.8009(3) 0.9845(2) 0.0384(10) Uani d . 1 . .
C C16 1.0044(5) 0.8465(3) 0.9928(2) 0.0401(10) Uani d . 1 . .
C C17 1.0767(6) 0.8993(3) 1.0525(2) 0.0536(12) Uani d . 1 . .
H H17 1.0308 0.9078 1.0903 0.064 Uiso calc R 1 . .
C C18 1.2169(6) 0.9387(4) 1.0551(3) 0.0678(15) Uani d . 1 . .
H H18 1.2679 0.9736 1.0949 0.081 Uiso calc R 1 . .
C C19 1.2808(6) 0.9257(4) 0.9976(3) 0.0685(15) Uani d . 1 . .
H H19 1.3755 0.9520 0.9983 0.082 Uiso calc R 1 . .
C C20 1.2037(5) 0.8736(3) 0.9395(3) 0.0550(12) Uani d . 1 . .
H H20 1.2465 0.8665 0.9005 0.066 Uiso calc R 1 . .
B B1 0.6694(6) 0.5485(4) 0.6935(3) 0.0659(17) Uani d D 1 . .
F F1 0.8178(9) 0.5433(9) 0.6902(8) 0.104(4) Uani d PDU 0.595(11) A 1
F F2 0.5891(10) 0.4695(7) 0.6616(5) 0.122(4) Uani d PDU 0.595(11) A 1
F F3 0.5912(11) 0.6298(8) 0.6588(6) 0.148(4) Uani d PDU 0.595(11) A 1
F F4 0.6459(12) 0.5574(8) 0.7600(4) 0.084(3) Uani d PDU 0.595(11) A 1
F F1' 0.8079(12) 0.5843(11) 0.6883(9) 0.077(4) Uani d PDU 0.405(11) A 2
F F2' 0.6878(18) 0.4499(7) 0.7132(8) 0.131(5) Uani d PDU 0.405(11) A 2
F F3' 0.5836(10) 0.5514(11) 0.6293(4) 0.095(4) Uani d PDU 0.405(11) A 2
F F4' 0.633(2) 0.5993(11) 0.7463(8) 0.101(5) Uani d PDU 0.405(11) A 2
B B2 0.2352(6) 0.5935(4) 0.0273(2) 0.0459(13) Uani d D 1 . .
F F5 0.0851(3) 0.6057(2) 0.02780(15) 0.0775(9) Uani d D 1 . .
F F6 0.3119(4) 0.6801(2) 0.04648(19) 0.0944(11) Uani d D 1 . .
F F7 0.2497(4) 0.5678(3) -0.03890(15) 0.0938(11) Uani d D 1 . .
F F8 0.2977(4) 0.5252(3) 0.07647(19) 0.1033(12) Uani d D 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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_publ_flag
N3 Cu1 N1 175.88(14) ?
N3 Cu1 O1 92.77(14) ?
N1 Cu1 O1 91.35(14) ?
N3 Cu1 N4 79.72(14) yes
N1 Cu1 N4 97.76(14) ?
O1 Cu1 N4 129.30(13) ?
N3 Cu1 N2 98.15(14) ?
N1 Cu1 N2 79.47(14) yes
O1 Cu1 N2 122.65(14) ?
N4 Cu1 N2 108.05(13) ?
Cu1 O1 H1A 114.1 ?
Cu1 O1 H1B 121.9 ?
H1A O1 H1B 115.8 ?
C1 N1 C5 118.3(4) ?
C1 N1 Cu1 124.3(3) ?
C5 N1 Cu1 117.3(3) ?
C10 N2 C6 119.3(4) ?
C10 N2 Cu1 128.2(3) ?
C6 N2 Cu1 112.4(3) ?
C11 N3 C15 118.8(4) ?
C11 N3 Cu1 124.1(3) ?
C15 N3 Cu1 117.1(3) ?
C16 N4 C20 118.7(4) ?
C16 N4 Cu1 113.4(3) ?
C20 N4 Cu1 127.7(3) ?
N1 C1 C2 123.1(5) ?
N1 C1 H1 118.4 ?
C2 C1 H1 118.4 ?
C3 C2 C1 118.5(5) ?
C3 C2 H2 120.7 ?
C1 C2 H2 120.7 ?
C2 C3 C4 119.0(4) ?
C2 C3 H3 120.5 ?
C4 C3 H3 120.5 ?
C3 C4 C5 120.5(4) ?
C3 C4 H4 119.8 ?
C5 C4 H4 119.8 ?
N1 C5 C4 120.5(4) ?
N1 C5 C6 114.9(4) ?
C4 C5 C6 124.6(4) ?
N2 C6 C7 120.6(4) ?
N2 C6 C5 115.9(4) ?
C7 C6 C5 123.5(4) ?
C8 C7 C6 120.0(4) ?
C8 C7 H7 120.0 ?
C6 C7 H7 120.0 ?
C7 C8 C9 118.6(4) ?
C7 C8 H8 120.7 ?
C9 C8 H8 120.7 ?
C10 C9 C8 118.9(5) ?
C10 C9 H9 120.6 ?
C8 C9 H9 120.6 ?
N2 C10 C9 122.6(4) ?
N2 C10 H10 118.7 ?
C9 C10 H10 118.7 ?
N3 C11 C12 122.5(4) ?
N3 C11 H11 118.7 ?
C12 C11 H11 118.7 ?
C13 C12 C11 119.2(4) ?
C13 C12 H12 120.4 ?
C11 C12 H12 120.4 ?
C12 C13 C14 119.1(4) ?
C12 C13 H13 120.4 ?
C14 C13 H13 120.4 ?
C15 C14 C13 119.2(4) ?
C15 C14 H14 120.4 ?
C13 C14 H14 120.4 ?
N3 C15 C14 121.2(4) ?
N3 C15 C16 114.8(4) ?
C14 C15 C16 124.0(4) ?
N4 C16 C17 121.9(4) ?
N4 C16 C15 114.6(4) ?
C17 C16 C15 123.5(4) ?
C18 C17 C16 119.1(5) ?
C18 C17 H17 120.4 ?
C16 C17 H17 120.4 ?
C17 C18 C19 118.9(5) ?
C17 C18 H18 120.5 ?
C19 C18 H18 120.5 ?
C20 C19 C18 119.6(5) ?
C20 C19 H19 120.2 ?
C18 C19 H19 120.2 ?
N4 C20 C19 121.8(5) ?
N4 C20 H20 119.1 ?
C19 C20 H20 119.1 ?
F3' B1 F4' 120.7(10) ?
F3' B1 F4 135.1(8) ?
F3' B1 F2 57.0(6) ?
F4' B1 F2 123.2(9) ?
F4 B1 F2 108.2(7) ?
F3' B1 F1 109.6(9) ?
F4' B1 F1 119.1(11) ?
F4 B1 F1 115.1(9) ?
F2 B1 F1 111.7(7) ?
F3' B1 F1' 105.9(9) ?
F4' B1 F1' 105.6(12) ?
F4 B1 F1' 112.8(9) ?
F2 B1 F1' 130.5(9) ?
F3' B1 F2' 107.4(9) ?
F4' B1 F2' 108.7(9) ?
F4 B1 F2' 82.0(7) ?
F2 B1 F2' 52.0(6) ?
F1 B1 F2' 84.6(7) ?
F1' B1 F2' 107.9(9) ?
F3' B1 F3 52.7(6) ?
F4' B1 F3 76.6(8) ?
F4 B1 F3 102.0(7) ?
F2 B1 F3 104.2(7) ?
F1 B1 F3 114.6(8) ?
F1' B1 F3 93.4(8) ?
F2' B1 F3 155.1(9) ?
F8 B2 F7 111.5(4) ?
F8 B2 F6 107.0(4) ?
F7 B2 F6 108.6(4) ?
F8 B2 F5 109.4(4) ?
F7 B2 F5 110.5(4) ?
F6 B2 F5 109.7(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N3 1.982(3) yes
Cu1 N1 1.993(3) yes
Cu1 O1 2.035(4) yes
Cu1 N4 2.095(4) yes
Cu1 N2 2.124(3) yes
O1 H1A 0.8635 ?
O1 H1B 0.8629 ?
N1 C1 1.340(6) ?
N1 C5 1.347(5) ?
N2 C10 1.335(5) ?
N2 C6 1.345(5) ?
N3 C11 1.339(5) ?
N3 C15 1.347(5) ?
N4 C16 1.344(5) ?
N4 C20 1.347(5) ?
C1 C2 1.371(6) ?
C1 H1 0.9300 ?
C2 C3 1.362(7) ?
C2 H2 0.9300 ?
C3 C4 1.372(7) ?
C3 H3 0.9300 ?
C4 C5 1.376(6) ?
C4 H4 0.9300 ?
C5 C6 1.480(6) ?
C6 C7 1.383(6) ?
C7 C8 1.379(6) ?
C7 H7 0.9300 ?
C8 C9 1.381(7) ?
C8 H8 0.9300 ?
C9 C10 1.372(6) ?
C9 H9 0.9300 ?
C10 H10 0.9300 ?
C11 C12 1.372(6) ?
C11 H11 0.9300 ?
C12 C13 1.362(7) ?
C12 H12 0.9300 ?
C13 C14 1.389(6) ?
C13 H13 0.9300 ?
C14 C15 1.381(6) ?
C14 H14 0.9300 ?
C15 C16 1.488(6) ?
C16 C17 1.387(6) ?
C17 C18 1.373(7) ?
C17 H17 0.9300 ?
C18 C19 1.380(7) ?
C18 H18 0.9300 ?
C19 C20 1.374(7) ?
C19 H19 0.9300 ?
C20 H20 0.9300 ?
B1 F3' 1.304(7) ?
B1 F4' 1.339(9) ?
B1 F4 1.359(8) ?
B1 F2 1.361(7) ?
B1 F1 1.368(8) ?
B1 F1' 1.375(9) ?
B1 F2' 1.391(8) ?
B1 F3 1.397(7) ?
B2 F8 1.355(5) ?
B2 F7 1.363(5) ?
B2 F6 1.373(5) ?
B2 F5 1.378(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A F8 3_666 0.864 2.257 3.113(4) 171.1
O1 H1B F7 1_656 0.863 2.436 3.038(4) 127.3
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
O1 Cu1 N1 C1 -55.2(4)
N4 Cu1 N1 C1 74.8(4)
N2 Cu1 N1 C1 -178.2(4)
O1 Cu1 N1 C5 122.5(3)
N4 Cu1 N1 C5 -107.5(3)
N2 Cu1 N1 C5 -0.5(3)
N3 Cu1 N2 C10 -5.5(4)
N1 Cu1 N2 C10 177.9(4)
O1 Cu1 N2 C10 93.1(4)
N4 Cu1 N2 C10 -87.3(4)
N3 Cu1 N2 C6 178.3(3)
N1 Cu1 N2 C6 1.8(3)
O1 Cu1 N2 C6 -83.0(3)
N4 Cu1 N2 C6 96.6(3)
O1 Cu1 N3 C11 -52.2(4)
N4 Cu1 N3 C11 178.4(4)
N2 Cu1 N3 C11 71.4(4)
O1 Cu1 N3 C15 127.0(3)
N4 Cu1 N3 C15 -2.5(3)
N2 Cu1 N3 C15 -109.5(3)
N3 Cu1 N4 C16 5.4(3)
N1 Cu1 N4 C16 -177.9(3)
O1 Cu1 N4 C16 -79.8(3)
N2 Cu1 N4 C16 100.7(3)
N3 Cu1 N4 C20 179.4(4)
N1 Cu1 N4 C20 -3.9(4)
O1 Cu1 N4 C20 94.3(4)
N2 Cu1 N4 C20 -85.3(4)
C5 N1 C1 C2 1.1(7)
Cu1 N1 C1 C2 178.8(4)
N1 C1 C2 C3 0.3(8)
C1 C2 C3 C4 -1.0(8)
C2 C3 C4 C5 0.2(7)
C1 N1 C5 C4 -1.9(6)
Cu1 N1 C5 C4 -179.7(3)
C1 N1 C5 C6 177.0(4)
Cu1 N1 C5 C6 -0.8(5)
C3 C4 C5 N1 1.2(7)
C3 C4 C5 C6 -177.5(4)
C10 N2 C6 C7 -0.2(6)
Cu1 N2 C6 C7 176.4(3)
C10 N2 C6 C5 -179.2(4)
Cu1 N2 C6 C5 -2.7(4)
N1 C5 C6 N2 2.4(5)
C4 C5 C6 N2 -178.8(4)
N1 C5 C6 C7 -176.6(4)
C4 C5 C6 C7 2.2(7)
N2 C6 C7 C8 -1.3(6)
C5 C6 C7 C8 177.6(4)
C6 C7 C8 C9 1.5(7)
C7 C8 C9 C10 -0.3(7)
C6 N2 C10 C9 1.5(6)
Cu1 N2 C10 C9 -174.4(3)
C8 C9 C10 N2 -1.3(7)
C15 N3 C11 C12 0.4(7)
Cu1 N3 C11 C12 179.5(3)
N3 C11 C12 C13 0.7(7)
C11 C12 C13 C14 -1.5(7)
C12 C13 C14 C15 1.2(7)
C11 N3 C15 C14 -0.7(6)
Cu1 N3 C15 C14 -179.9(3)
C11 N3 C15 C16 178.7(4)
Cu1 N3 C15 C16 -0.5(4)
C13 C14 C15 N3 -0.1(6)
C13 C14 C15 C16 -179.4(4)
C20 N4 C16 C17 -1.6(6)
Cu1 N4 C16 C17 173.0(3)
C20 N4 C16 C15 178.3(4)
Cu1 N4 C16 C15 -7.1(4)
N3 C15 C16 N4 5.2(5)
C14 C15 C16 N4 -175.4(4)
N3 C15 C16 C17 -174.8(4)
C14 C15 C16 C17 4.5(6)
N4 C16 C17 C18 0.1(6)
C15 C16 C17 C18 -179.9(4)
C16 C17 C18 C19 0.9(7)
C17 C18 C19 C20 -0.2(8)
C16 N4 C20 C19 2.3(6)
Cu1 N4 C20 C19 -171.4(3)
C18 C19 C20 N4 -1.4(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309298
