#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/31/2203148.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_2203148
loop_
_publ_author_name
'Dilovan S. Cati'
'Helen Stoeckli-Evans'
_publ_section_title
;
 A macrocyclic binuclear copper(II) complex of the ligand
 N,N'-bis(pyridin-2-ylmethyl)pyrazine-2,3-dicarboxamide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m177
_journal_page_last               m179
_journal_paper_doi               10.1107/S1600536804000522
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 (C18 H16 N6 O2)2(S O4)2], 6H2 O'
_chemical_formula_moiety         'C36 H32 Cu2 N12 O12 S2, 6H2 O'
_chemical_formula_sum            'C36 H44 Cu2 N12 O18 S2'
_chemical_formula_weight         1124.03
_chemical_name_systematic        ?
_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                90.953(10)
_cell_angle_beta                 100.442(10)
_cell_angle_gamma                116.190(9)
_cell_formula_units_Z            1
_cell_length_a                   8.9507(8)
_cell_length_b                   10.0094(9)
_cell_length_c                   13.9732(12)
_cell_measurement_reflns_used    5864
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.28
_cell_volume                     1098.1(2)
_computing_cell_refinement       'CELL (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Stoe Image Plate Diffraction System'
_diffrn_measurement_method       'φ oscillation'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8639
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'refined from \DF (DELABS in PLATON; Spek, 2003)'
_exptl_crystal_colour            blue_green
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0288
_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=[exp{2(sinθ/λ)²}]/[σ²(Fo²)+(0.0241P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                2687
_reflns_number_total             3966
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6391.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1098.10(17)
_cod_database_code               2203148
_cod_database_fobs_code          2203148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
Cu1 0.42527(5) 0.21574(4) 0.36624(2) 0.01374(10) Uani d . 1 Cu
S1 0.14055(9) -0.02249(8) 0.21680(4) 0.01411(16) Uani d . 1 S
O1 0.5231(3) 0.3292(2) 0.65703(12) 0.0191(4) Uani d . 1 O
O2 0.4185(3) 0.5739(2) 0.70690(12) 0.0171(4) Uani d . 1 O
O11 0.2735(3) 0.1385(2) 0.23859(12) 0.0178(4) Uani d . 1 O
O12 0.1102(3) -0.0827(2) 0.31034(12) 0.0194(4) Uani d . 1 O
O13 0.2070(3) -0.1056(2) 0.16365(13) 0.0239(5) Uani d . 1 O
O14 -0.0143(3) -0.0289(2) 0.15671(13) 0.0241(5) Uani d . 1 O
N1 0.1277(3) 0.4319(3) 0.51528(15) 0.0156(5) Uani d . 1 N
N2 0.2880(3) 0.3077(2) 0.41816(14) 0.0131(5) Uani d . 1 N
N3 0.5302(3) 0.2497(3) 0.50217(14) 0.0144(5) Uani d . 1 N
N4 0.5889(3) 0.1316(3) 0.35846(15) 0.0159(5) Uani d . 1 N
N5 0.1980(3) 0.3583(3) 0.72759(14) 0.0160(5) Uani d . 1 N
H5N 0.1168 0.2706 0.6995 0.019 Uiso calc R 1 H
N6 0.3129(3) 0.3316(3) 0.99017(15) 0.0231(6) Uani d . 1 N
H6N 0.2415 0.3583 1.0104 0.028 Uiso calc R 1 H
C1 0.2510(3) 0.4012(3) 0.56459(17) 0.0122(6) Uani d . 1 C
C2 0.3326(3) 0.3389(3) 0.51674(17) 0.0116(5) Uani d . 1 C
C3 0.1689(4) 0.3399(3) 0.36865(17) 0.0152(6) Uani d . 1 C
H3 0.1381 0.3206 0.2993 0.018 Uiso calc R 1 H
C4 0.0889(4) 0.4022(3) 0.41872(18) 0.0171(6) Uani d . 1 C
H4 0.0035 0.4241 0.3822 0.020 Uiso calc R 1 H
C5 0.4748(4) 0.3044(3) 0.56645(17) 0.0124(6) Uani d . 1 C
C6 0.6617(4) 0.2017(3) 0.53427(17) 0.0143(6) Uani d . 1 C
H6A 0.6266 0.1276 0.5820 0.017 Uiso calc R 1 H
H6B 0.7699 0.2886 0.5661 0.017 Uiso calc R 1 H
C7 0.6848(4) 0.1324(3) 0.44483(17) 0.0139(6) Uani d . 1 C
C8 0.8013(4) 0.0742(3) 0.45071(19) 0.0184(6) Uani d . 1 C
H8 0.8630 0.0696 0.5125 0.022 Uiso calc R 1 H
C9 0.8255(4) 0.0234(3) 0.3651(2) 0.0224(7) Uani d . 1 C
H9 0.9065 -0.0143 0.3673 0.027 Uiso calc R 1 H
C10 0.7310(4) 0.0276(3) 0.2760(2) 0.0224(7) Uani d . 1 C
H10 0.7480 -0.0050 0.2165 0.027 Uiso calc R 1 H
C11 0.6121(4) 0.0798(3) 0.27539(18) 0.0201(6) Uani d . 1 C
H11 0.5442 0.0793 0.2145 0.024 Uiso calc R 1 H
C12 0.2989(4) 0.4509(3) 0.67396(17) 0.0117(6) Uani d . 1 C
C13 0.2178(4) 0.3978(3) 0.83183(17) 0.0196(7) Uani d . 1 C
H13A 0.1041 0.3539 0.8486 0.023 Uiso calc R 1 H
H13B 0.2675 0.5080 0.8451 0.023 Uiso calc R 1 H
C14 0.3294(4) 0.3440(3) 0.89638(18) 0.0179(6) Uani d . 1 C
C15 0.4462(4) 0.3070(3) 0.86556(19) 0.0217(7) Uani d . 1 C
H15 0.4632 0.3183 0.8004 0.026 Uiso calc R 1 H
C16 0.5387(4) 0.2532(4) 0.9305(2) 0.0282(7) Uani d . 1 C
H16 0.6183 0.2267 0.9097 0.034 Uiso calc R 1 H
C17 0.5146(5) 0.2385(4) 1.0253(2) 0.0315(8) Uani d . 1 C
H17 0.5755 0.2002 1.0699 0.038 Uiso calc R 1 H
C18 0.4011(5) 0.2801(4) 1.0540(2) 0.0305(8) Uani d . 1 C
H18 0.3848 0.2724 1.1193 0.037 Uiso calc R 1 H
O1W 0.1711(3) 0.6140(3) 0.21957(17) 0.0302(5) Uani d . 1 O
H19 0.263(6) 0.637(4) 0.261(3) 0.046(11) Uiso d . 1 H
H20 0.184(6) 0.695(6) 0.201(3) 0.077(17) Uiso d . 1 H
O2W 0.1049(4) 0.4056(4) 0.0646(2) 0.0532(8) Uani d D 1 O
H21 0.123(6) 0.479(6) 0.110(3) 0.076(15) Uiso d . 1 H
H22 0.009(4) 0.326(4) 0.067(4) 0.10(2) Uiso d D 1 H
O3W 0.8374(3) 0.1282(3) 0.04265(18) 0.0332(6) Uani d . 1 O
H23 0.827(5) 0.114(4) -0.018(3) 0.042(11) Uiso d . 1 H
H24 0.885(5) 0.082(5) 0.071(3) 0.052(13) Uiso d . 1 H
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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Cu1 O11 . 165.57(9) yes
N3 Cu1 N4 . 81.69(9) yes
O11 Cu1 N4 . 100.81(8) yes
N3 Cu1 N2 . 81.08(8) yes
O11 Cu1 N2 . 95.58(8) yes
N4 Cu1 N2 . 162.72(8) yes
N3 Cu1 O2 2_666 107.81(9) yes
O11 Cu1 O2 2_666 86.39(7) yes
N4 Cu1 O2 2_666 92.05(8) yes
N2 Cu1 O2 2_666 94.45(8) yes
O14 S1 O12 . 111.32(12) ?
O14 S1 O13 . 110.36(11) ?
O12 S1 O13 . 109.97(11) ?
O14 S1 O11 . 108.83(12) ?
O12 S1 O11 . 108.07(11) ?
O13 S1 O11 . 108.20(11) ?
C12 O2 Cu1 2_666 132.92(15) yes
S1 O11 Cu1 . 121.36(10) yes
C4 N1 C1 . 117.2(2) ?
C3 N2 C2 . 119.1(2) ?
C3 N2 Cu1 . 128.92(16) ?
C2 N2 Cu1 . 111.94(16) ?
C5 N3 C6 . 120.7(2) ?
C5 N3 Cu1 . 120.24(17) ?
C6 N3 Cu1 . 118.86(15) ?
C7 N4 C11 . 119.1(2) ?
C7 N4 Cu1 . 115.18(16) ?
C11 N4 Cu1 . 125.65(18) ?
C12 N5 C13 . 121.9(2) ?
C12 N5 H5N . 119.0 ?
C13 N5 H5N . 119.0 ?
C18 N6 C14 . 122.6(3) ?
C18 N6 H6N . 118.7 ?
C14 N6 H6N . 118.7 ?
N1 C1 C2 . 121.7(2) ?
N1 C1 C12 . 114.0(2) ?
C2 C1 C12 . 124.2(2) ?
N2 C2 C1 . 119.7(2) ?
N2 C2 C5 . 115.4(2) ?
C1 C2 C5 . 125.0(2) ?
N2 C3 C4 . 119.9(2) ?
N2 C3 H3 . 120.0 ?
C4 C3 H3 . 120.0 ?
N1 C4 C3 . 122.4(2) ?
N1 C4 H4 . 118.8 ?
C3 C4 H4 . 118.8 ?
O1 C5 N3 . 129.2(2) ?
O1 C5 C2 . 119.5(2) ?
N3 C5 C2 . 111.3(2) ?
N3 C6 C7 . 107.6(2) ?
N3 C6 H6A . 110.2 ?
C7 C6 H6A . 110.2 ?
N3 C6 H6B . 110.2 ?
C7 C6 H6B . 110.2 ?
H6A C6 H6B . 108.5 ?
N4 C7 C8 . 121.4(2) ?
N4 C7 C6 . 116.6(2) ?
C8 C7 C6 . 121.9(2) ?
C9 C8 C7 . 118.8(3) ?
C9 C8 H8 . 120.6 ?
C7 C8 H8 . 120.6 ?
C8 C9 C10 . 119.6(3) ?
C8 C9 H9 . 120.2 ?
C10 C9 H9 . 120.2 ?
C11 C10 C9 . 118.8(2) ?
C11 C10 H10 . 120.6 ?
C9 C10 H10 . 120.6 ?
N4 C11 C10 . 122.1(2) ?
N4 C11 H11 . 118.9 ?
C10 C11 H11 . 118.9 ?
O2 C12 N5 . 123.9(2) ?
O2 C12 C1 . 120.1(2) ?
N5 C12 C1 . 115.8(2) ?
N5 C13 C14 . 113.1(2) ?
N5 C13 H13A . 109.0 ?
C14 C13 H13A . 109.0 ?
N5 C13 H13B . 109.0 ?
C14 C13 H13B . 109.0 ?
H13A C13 H13B . 107.8 ?
N6 C14 C15 . 118.6(3) ?
N6 C14 C13 . 117.0(2) ?
C15 C14 C13 . 124.3(2) ?
C14 C15 C16 . 119.6(2) ?
C14 C15 H15 . 120.2 ?
C16 C15 H15 . 120.2 ?
C17 C16 C15 . 119.9(3) ?
C17 C16 H16 . 120.1 ?
C15 C16 H16 . 120.1 ?
C18 C17 C16 . 118.8(3) ?
C18 C17 H17 . 120.6 ?
C16 C17 H17 . 120.6 ?
N6 C18 C17 . 120.4(3) ?
N6 C18 H18 . 119.8 ?
C17 C18 H18 . 119.8 ?
H19 O1W H20 . 103(5) ?
H21 O2W H22 . 109(4) ?
H23 O3W H24 . 110(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N3 . 1.912(2) yes
Cu1 O11 . 1.9426(18) yes
Cu1 N4 . 2.002(2) yes
Cu1 N2 . 2.045(2) yes
Cu1 O2 2_666 2.3292(19) yes
S1 O14 . 1.459(2) ?
S1 O12 . 1.4680(18) ?
S1 O13 . 1.4747(18) ?
S1 O11 . 1.505(2) ?
O1 C5 . 1.244(3) ?
O2 C12 . 1.230(3) ?
O2 Cu1 2_666 2.3292(19) ?
N1 C4 . 1.325(3) ?
N1 C1 . 1.348(3) ?
N2 C3 . 1.328(3) ?
N2 C2 . 1.353(3) ?
N3 C5 . 1.318(3) ?
N3 C6 . 1.460(3) ?
N4 C7 . 1.346(3) ?
N4 C11 . 1.350(3) ?
N5 C12 . 1.329(3) ?
N5 C13 . 1.461(3) ?
N5 H5N . 0.8800 ?
N6 C18 . 1.342(4) ?
N6 C14 . 1.347(3) ?
N6 H6N . 0.8800 ?
C1 C2 . 1.391(3) ?
C1 C12 . 1.522(3) ?
C2 C5 . 1.515(3) ?
C3 C4 . 1.398(4) ?
C3 H3 . 0.9500 ?
C4 H4 . 0.9500 ?
C6 C7 . 1.509(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.393(4) ?
C8 C9 . 1.381(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.385(4) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.376(4) ?
C10 H10 . 0.9500 ?
C11 H11 . 0.9500 ?
C13 C14 . 1.505(4) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.384(4) ?
C15 C16 . 1.391(4) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.380(4) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.372(5) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
O1W H19 . 0.85(4) ?
O1W H20 . 0.82(5) ?
O2W H21 . 0.90(5) ?
O2W H22 . 0.88(2) ?
O3W H23 . 0.84(4) ?
O3W H24 . 0.82(4) ?
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
_geom_hbond_publ_flag
N5 H5N O12 2_556 0.88 2.05 2.864(3) 153 yes
N6 H6N O2W 1_556 0.88 1.77 2.644(5) 173 yes
O1W H19 O1 2_666 0.85(5) 1.93(5) 2.770(4) 172(5) yes
O1W H20 O13 1_565 0.82(5) 2.00(5) 2.821(3) 176(5) yes
O2W H21 O1W . 0.90(5) 1.88(5) 2.772(4) 171(4) yes
O2W H22 O3W 1_455 0.88(4) 1.87(4) 2.715(5) 160(5) yes
O3W H23 O13 2_655 0.84(4) 2.00(4) 2.829(3) 171(4) yes
O3W H24 O14 1_655 0.82(5) 2.00(5) 2.817(4) 172(4) yes
C8 H8 O12 2_656 0.95 2.44 3.280(3) 147 ?
C9 H9 O12 1_655 0.95 2.46 3.358(5) 158 ?
C10 H10 O14 1_655 0.95 2.52 3.283(4) 137 ?
C15 H15 O1 . 0.95 2.16 3.103(3) 172 ?
C18 H18 O11 1_556 0.95 2.25 3.119(4) 152 ?
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
O14 S1 O11 Cu1 . 140.82(12) ?
O12 S1 O11 Cu1 . 19.80(15) ?
O13 S1 O11 Cu1 . -99.24(13) ?
N3 Cu1 O11 S1 . -22.2(4) ?
N4 Cu1 O11 S1 . 76.48(14) ?
N2 Cu1 O11 S1 . -98.00(13) ?
O2 Cu1 O11 S1 2_666 167.88(13) ?
N3 Cu1 N2 C3 . 176.7(3) ?
O11 Cu1 N2 C3 . -17.4(3) ?
N4 Cu1 N2 C3 . -178.9(3) ?
O2 Cu1 N2 C3 2_666 69.4(2) ?
N3 Cu1 N2 C2 . -2.32(19) ?
O11 Cu1 N2 C2 . 163.53(18) ?
N4 Cu1 N2 C2 . 2.1(4) ?
O2 Cu1 N2 C2 2_666 -109.68(18) ?
O11 Cu1 N3 C5 . -74.7(4) ?
N4 Cu1 N3 C5 . -175.9(2) ?
N2 Cu1 N3 C5 . 2.8(2) ?
O2 Cu1 N3 C5 2_666 94.7(2) ?
O11 Cu1 N3 C6 . 99.8(4) ?
N4 Cu1 N3 C6 . -1.3(2) ?
N2 Cu1 N3 C6 . 177.4(2) ?
O2 Cu1 N3 C6 2_666 -90.8(2) ?
N3 Cu1 N4 C7 . 2.1(2) ?
O11 Cu1 N4 C7 . -163.48(19) ?
N2 Cu1 N4 C7 . -2.3(4) ?
O2 Cu1 N4 C7 2_666 109.8(2) ?
N3 Cu1 N4 C11 . -176.1(2) ?
O11 Cu1 N4 C11 . 18.4(2) ?
N2 Cu1 N4 C11 . 179.5(3) ?
O2 Cu1 N4 C11 2_666 -68.4(2) ?
C4 N1 C1 C2 . -1.0(4) ?
C4 N1 C1 C12 . 174.9(2) ?
C3 N2 C2 C1 . 1.3(4) ?
Cu1 N2 C2 C1 . -179.5(2) ?
C3 N2 C2 C5 . -177.5(2) ?
Cu1 N2 C2 C5 . 1.7(3) ?
N1 C1 C2 N2 . -0.1(4) ?
C12 C1 C2 N2 . -175.6(3) ?
N1 C1 C2 C5 . 178.6(3) ?
C12 C1 C2 C5 . 3.1(4) ?
C2 N2 C3 C4 . -1.4(4) ?
Cu1 N2 C3 C4 . 179.6(2) ?
C1 N1 C4 C3 . 0.9(4) ?
N2 C3 C4 N1 . 0.3(4) ?
C6 N3 C5 O1 . 3.1(4) ?
Cu1 N3 C5 O1 . 177.5(2) ?
C6 N3 C5 C2 . -177.0(2) yes
Cu1 N3 C5 C2 . -2.6(3) ?
N2 C2 C5 O1 . -179.7(2) ?
C1 C2 C5 O1 . 1.6(4) ?
N2 C2 C5 N3 . 0.4(3) ?
C1 C2 C5 N3 . -178.3(3) ?
C5 N3 C6 C7 . 174.9(2) yes
Cu1 N3 C6 C7 . 0.4(3) ?
C11 N4 C7 C8 . -3.2(4) ?
Cu1 N4 C7 C8 . 178.5(2) ?
C11 N4 C7 C6 . 175.8(2) ?
Cu1 N4 C7 C6 . -2.5(3) ?
N3 C6 C7 N4 . 1.4(3) ?
N3 C6 C7 C8 . -179.6(3) ?
N4 C7 C8 C9 . 4.0(4) ?
C6 C7 C8 C9 . -174.9(3) ?
C7 C8 C9 C10 . -1.7(4) ?
C8 C9 C10 C11 . -1.4(5) ?
C7 N4 C11 C10 . -0.1(4) ?
Cu1 N4 C11 C10 . 178.1(2) ?
C9 C10 C11 N4 . 2.3(5) ?
Cu1 O2 C12 N5 2_666 -162.33(18) ?
Cu1 O2 C12 C1 2_666 13.2(3) ?
C13 N5 C12 O2 . 2.0(4) ?
C13 N5 C12 C1 . -173.8(2) yes
N1 C1 C12 O2 . -93.9(3) ?
C2 C1 C12 O2 . 81.8(3) ?
N1 C1 C12 N5 . 82.0(3) ?
C2 C1 C12 N5 . -102.3(3) ?
C12 N5 C13 C14 . -93.1(3) yes
C18 N6 C14 C15 . -2.3(4) ?
C18 N6 C14 C13 . 177.7(3) ?
N5 C13 C14 N6 . -159.4(3) ?
N5 C13 C14 C15 . 20.6(4) ?
N6 C14 C15 C16 . 2.3(4) ?
C13 C14 C15 C16 . -177.7(3) ?
C14 C15 C16 C17 . -0.6(5) ?
C15 C16 C17 C18 . -1.1(5) ?
C14 N6 C18 C17 . 0.5(5) ?
C16 C17 C18 N6 . 1.2(5) ?
