#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/53/2225336.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_2225336
loop_
_publ_author_name
'Gandolfo, Chaun M.'
'LaDuca, Robert L.'
_publ_section_title
Poly[[aqua[μ-1,4-bis(3-pyridylmethyl)piperazine-κ²N:N'](μ-isophthalato-κ²O¹:O³)copper(II)]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m318
_journal_paper_doi               10.1107/S160053681000632X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C16 H20 N4) (H2 O)]'
_chemical_formula_moiety         'C24 H26 Cu N4 O5'
_chemical_formula_sum            'C24 H26 Cu N4 O5'
_chemical_formula_weight         514.03
_chemical_name_systematic
;
Poly[[aqua[μ-1,4-bis(3-pyridylmethyl)piperazine-
κ²N:N'](μ-isophthalato-
κ²O¹:O³)copper(II)]
;
_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                86.8220(10)
_cell_angle_beta                 84.2100(10)
_cell_angle_gamma                80.7710(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9122(4)
_cell_length_b                   10.0328(5)
_cell_length_c                   16.7456(9)
_cell_measurement_reflns_used    4141
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      1.22
_cell_volume                     1139.49(11)
_computing_cell_refinement       'SAINT  (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT  (Bruker, 2006)'
_computing_molecular_graphics
;
Crystal Maker (Palmer, 2007)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       ω-φ
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31818
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.8496
_exptl_absorpt_correction_T_min  0.7293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0380P)²+0.3004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                3681
_reflns_number_total             4141
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ng2734.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2225336
_cod_database_fobs_code          2225336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.06345(5) 0.16501(3) 0.247474(17) 0.03608(14) Uani d . 1 . .
O O1 -0.2554(3) 0.07048(19) 0.26910(13) 0.0497(5) Uani d . 1 . .
O O2 -0.0541(3) -0.64683(17) 0.24333(11) 0.0407(4) Uani d . 1 . .
O O3 0.1918(3) -0.53485(19) 0.26226(12) 0.0481(5) Uani d . 1 . .
O O4 0.0528(3) -0.03315(17) 0.25491(10) 0.0378(4) Uani d . 1 . .
O O5 0.3884(3) 0.2070(2) 0.22304(13) 0.0468(5) Uani d D 1 . .
H H5A 0.489(4) 0.165(3) 0.2398(18) 0.056 Uiso d D 1 . .
H H5B 0.362(5) 0.2875(19) 0.2338(19) 0.056 Uiso d D 1 . .
N N1 -0.2981(4) 0.4364(2) -0.00903(14) 0.0450(6) Uani d . 1 . .
N N2 -0.3058(4) 0.4306(2) 0.50868(14) 0.0459(6) Uani d . 1 . .
N N3 0.0735(3) 0.1569(2) 0.12699(13) 0.0369(5) Uani d . 1 . .
N N4 0.0851(3) 0.1613(2) 0.36631(13) 0.0364(5) Uani d . 1 . .
C C1 -0.1526(5) 0.3472(3) 0.55036(17) 0.0522(7) Uani d . 1 . .
H H1A -0.2147 0.2988 0.5967 0.063 Uiso calc R 1 . .
H H1B -0.0697 0.4063 0.5715 0.063 Uiso calc R 1 . .
C C2 -0.1293(5) 0.3582(3) -0.05256(17) 0.0543(8) Uani d . 1 . .
H H2A -0.0398 0.4206 -0.0763 0.065 Uiso calc R 1 . .
H H2B -0.1754 0.3150 -0.0973 0.065 Uiso calc R 1 . .
C C3 0.1232(4) 0.1509(3) -0.03844(18) 0.0516(7) Uani d . 1 . .
H H3 0.1412 0.1486 -0.0954 0.062 Uiso calc R 1 . .
C C4 -0.4673(4) 0.3578(3) 0.49701(18) 0.0492(7) Uani d . 1 . .
H H4A -0.5319 0.3322 0.5498 0.059 Uiso calc R 1 . .
H H4B -0.4150 0.2741 0.4683 0.059 Uiso calc R 1 . .
C C5 0.2344(4) 0.0554(3) 0.00767(18) 0.0505(7) Uani d . 1 . .
H H5 0.3287 -0.0133 -0.0168 0.061 Uiso calc R 1 . .
C C6 -0.4586(4) 0.3589(3) 0.01158(18) 0.0486(7) Uani d . 1 . .
H H6A -0.4119 0.2774 0.0446 0.058 Uiso calc R 1 . .
H H6B -0.5022 0.3290 -0.0381 0.058 Uiso calc R 1 . .
C C7 -0.0140(4) 0.2497(3) -0.00209(17) 0.0447(7) Uani d . 1 . .
C C8 -0.3847(4) 0.5539(3) 0.55103(17) 0.0471(7) Uani d . 1 . .
H H8A -0.2761 0.6037 0.5592 0.056 Uiso calc R 1 . .
H H8B -0.4486 0.5304 0.6044 0.056 Uiso calc R 1 . .
C C9 -0.3711(4) 0.5567(3) -0.05738(17) 0.0490(7) Uani d . 1 . .
H H9A -0.4137 0.5290 -0.1078 0.059 Uiso calc R 1 . .
H H9B -0.2640 0.6109 -0.0716 0.059 Uiso calc R 1 . .
C C10 0.1134(5) 0.1464(3) 0.53032(18) 0.0484(7) Uani d . 1 . .
H H10 0.1234 0.1402 0.5866 0.058 Uiso calc R 1 . .
C C11 -0.0233(4) 0.2453(3) 0.49772(16) 0.0429(6) Uani d . 1 . .
C C12 -0.3987(4) -0.1727(3) 0.24824(15) 0.0399(6) Uani d . 1 . .
H H12 -0.4912 -0.0917 0.2477 0.048 Uiso calc R 1 . .
C C13 0.2053(4) 0.0623(3) 0.09015(17) 0.0444(6) Uani d . 1 . .
H H13 0.2822 -0.0029 0.1221 0.053 Uiso calc R 1 . .
C C14 -0.1298(4) -0.4115(3) 0.25201(14) 0.0351(6) Uani d . 1 . .
C C15 -0.3263(4) -0.4149(3) 0.24274(17) 0.0422(6) Uani d . 1 . .
H H15 -0.3696 -0.4990 0.2377 0.051 Uiso calc R 1 . .
C C16 0.2351(4) 0.0567(3) 0.48069(18) 0.0478(7) Uani d . 1 . .
H H16 0.3297 -0.0113 0.5024 0.057 Uiso calc R 1 . .
C C17 -0.4595(4) -0.2960(3) 0.24079(17) 0.0438(6) Uani d . 1 . .
H H17 -0.5936 -0.2992 0.2343 0.053 Uiso calc R 1 . .
C C18 -0.0310(4) 0.2481(3) 0.41507(16) 0.0395(6) Uani d . 1 . .
H H18 -0.1241 0.3154 0.3918 0.047 Uiso calc R 1 . .
C C19 -0.1320(4) -0.0336(3) 0.26089(15) 0.0378(6) Uani d . 1 . .
C C20 -0.2003(4) -0.1679(2) 0.25656(14) 0.0339(5) Uani d . 1 . .
C C21 0.2174(4) 0.0674(3) 0.39949(17) 0.0431(6) Uani d . 1 . .
H H21 0.3021 0.0059 0.3655 0.052 Uiso calc R 1 . .
C C22 -0.0351(4) 0.2482(3) 0.08150(16) 0.0387(6) Uani d . 1 . .
H H22 -0.1307 0.3146 0.1075 0.046 Uiso calc R 1 . .
C C23 -0.0687(4) -0.2874(3) 0.25844(15) 0.0354(6) Uani d . 1 . .
H H23 0.0658 -0.2846 0.2642 0.042 Uiso calc R 1 . .
C C24 0.0186(4) -0.5397(3) 0.25266(14) 0.0372(6) Uani 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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cu1 O4 1_565 . 153.48(8) ?
O2 Cu1 N4 1_565 . 93.47(8) ?
O4 Cu1 N4 . . 89.57(8) ?
O2 Cu1 N3 1_565 . 91.23(8) ?
O4 Cu1 N3 . . 88.28(8) ?
N4 Cu1 N3 . . 173.41(8) ?
O2 Cu1 O5 1_565 . 95.11(8) ?
O4 Cu1 O5 . . 111.24(7) ?
N4 Cu1 O5 . . 90.05(8) ?
N3 Cu1 O5 . . 84.93(8) ?
C24 O2 Cu1 . 1_545 130.85(17) ?
C19 O4 Cu1 . . 101.25(15) ?
Cu1 O5 H5A . . 129(2) ?
Cu1 O5 H5B . . 95(2) ?
H5A O5 H5B . . 116(3) ?
C2 N1 C6 . . 112.3(2) ?
C2 N1 C9 . . 110.0(2) ?
C6 N1 C9 . . 108.5(2) ?
C1 N2 C8 . . 111.6(2) ?
C1 N2 C4 . . 112.1(2) ?
C8 N2 C4 . . 109.2(2) ?
C13 N3 C22 . . 118.3(2) ?
C13 N3 Cu1 . . 118.38(18) ?
C22 N3 Cu1 . . 123.13(18) ?
C18 N4 C21 . . 117.8(2) ?
C18 N4 Cu1 . . 122.48(18) ?
C21 N4 Cu1 . . 119.72(18) ?
N2 C1 C11 . . 113.3(2) ?
N2 C1 H1A . . 108.9 ?
C11 C1 H1A . . 108.9 ?
N2 C1 H1B . . 108.9 ?
C11 C1 H1B . . 108.9 ?
H1A C1 H1B . . 107.7 ?
N1 C2 C7 . . 114.5(2) ?
N1 C2 H2A . . 108.6 ?
C7 C2 H2A . . 108.6 ?
N1 C2 H2B . . 108.6 ?
C7 C2 H2B . . 108.6 ?
H2A C2 H2B . . 107.6 ?
C7 C3 C5 . . 120.2(3) ?
C7 C3 H3 . . 119.9 ?
C5 C3 H3 . . 119.9 ?
N2 C4 C8 . 2_466 109.8(2) ?
N2 C4 H4A . . 109.7 ?
C8 C4 H4A 2_466 . 109.7 ?
N2 C4 H4B . . 109.7 ?
C8 C4 H4B 2_466 . 109.7 ?
H4A C4 H4B . . 108.2 ?
C13 C5 C3 . . 118.4(3) ?
C13 C5 H5 . . 120.8 ?
C3 C5 H5 . . 120.8 ?
N1 C6 C9 . 2_465 110.4(2) ?
N1 C6 H6A . . 109.6 ?
C9 C6 H6A 2_465 . 109.6 ?
N1 C6 H6B . . 109.6 ?
C9 C6 H6B 2_465 . 109.6 ?
H6A C6 H6B . . 108.1 ?
C3 C7 C22 . . 117.6(3) ?
C3 C7 C2 . . 120.2(3) ?
C22 C7 C2 . . 122.2(3) ?
N2 C8 C4 . 2_466 110.0(2) ?
N2 C8 H8A . . 109.7 ?
C4 C8 H8A 2_466 . 109.7 ?
N2 C8 H8B . . 109.7 ?
C4 C8 H8B 2_466 . 109.7 ?
H8A C8 H8B . . 108.2 ?
N1 C9 C6 . 2_465 110.4(2) ?
N1 C9 H9A . . 109.6 ?
C6 C9 H9A 2_465 . 109.6 ?
N1 C9 H9B . . 109.6 ?
C6 C9 H9B 2_465 . 109.6 ?
H9A C9 H9B . . 108.1 ?
C16 C10 C11 . . 119.7(3) ?
C16 C10 H10 . . 120.1 ?
C11 C10 H10 . . 120.1 ?
C10 C11 C18 . . 117.2(3) ?
C10 C11 C1 . . 120.6(3) ?
C18 C11 C1 . . 122.1(2) ?
C17 C12 C20 . . 119.7(2) ?
C17 C12 H12 . . 120.1 ?
C20 C12 H12 . . 120.1 ?
N3 C13 C5 . . 122.7(3) ?
N3 C13 H13 . . 118.7 ?
C5 C13 H13 . . 118.7 ?
C15 C14 C23 . . 119.1(2) ?
C15 C14 C24 . . 121.1(2) ?
C23 C14 C24 . . 119.8(2) ?
C17 C15 C14 . . 120.2(3) ?
C17 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C21 C16 C10 . . 119.0(3) ?
C21 C16 H16 . . 120.5 ?
C10 C16 H16 . . 120.5 ?
C12 C17 C15 . . 120.6(3) ?
C12 C17 H17 . . 119.7 ?
C15 C17 H17 . . 119.7 ?
N4 C18 C11 . . 123.7(2) ?
N4 C18 H18 . . 118.2 ?
C11 C18 H18 . . 118.2 ?
O1 C19 O4 . . 123.2(3) ?
O1 C19 C20 . . 119.6(2) ?
O4 C19 C20 . . 117.2(2) ?
C23 C20 C12 . . 119.1(2) ?
C23 C20 C19 . . 121.0(2) ?
C12 C20 C19 . . 119.9(2) ?
N4 C21 C16 . . 122.5(3) ?
N4 C21 H21 . . 118.7 ?
C16 C21 H21 . . 118.7 ?
N3 C22 C7 . . 122.9(3) ?
N3 C22 H22 . . 118.6 ?
C7 C22 H22 . . 118.6 ?
C20 C23 C14 . . 121.3(3) ?
C20 C23 H23 . . 119.4 ?
C14 C23 H23 . . 119.4 ?
O3 C24 O2 . . 125.9(2) ?
O3 C24 C14 . . 120.1(2) ?
O2 C24 C14 . . 114.0(2) ?
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 O2 1_565 1.9322(18) ?
Cu1 O4 . 1.9978(18) ?
Cu1 N4 . 2.009(2) ?
Cu1 N3 . 2.017(2) ?
Cu1 O5 . 2.343(2) ?
O1 C19 . 1.242(3) ?
O2 C24 . 1.280(3) ?
O3 C24 . 1.233(3) ?
O4 C19 . 1.272(3) ?
O5 H5A . 0.820(18) ?
O5 H5B . 0.825(17) ?
N1 C2 . 1.451(4) ?
N1 C6 . 1.458(4) ?
N1 C9 . 1.465(3) ?
N2 C1 . 1.452(4) ?
N2 C8 . 1.461(4) ?
N2 C4 . 1.462(4) ?
N3 C13 . 1.337(4) ?
N3 C22 . 1.341(3) ?
N4 C18 . 1.338(3) ?
N4 C21 . 1.342(3) ?
C1 C11 . 1.506(4) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C7 . 1.513(4) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C7 . 1.379(4) ?
C3 C5 . 1.381(4) ?
C3 H3 . 0.9500 ?
C4 C8 2_466 1.508(4) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C13 . 1.380(4) ?
C5 H5 . 0.9500 ?
C6 C9 2_465 1.503(4) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C22 . 1.392(4) ?
C8 C4 2_466 1.508(4) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C6 2_465 1.503(4) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C16 . 1.380(4) ?
C10 C11 . 1.385(4) ?
C10 H10 . 0.9500 ?
C11 C18 . 1.389(4) ?
C12 C17 . 1.384(4) ?
C12 C20 . 1.401(4) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 C15 . 1.389(4) ?
C14 C23 . 1.390(4) ?
C14 C24 . 1.511(4) ?
C15 C17 . 1.386(4) ?
C15 H15 . 0.9500 ?
C16 C21 . 1.374(4) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.505(4) ?
C20 C23 . 1.385(4) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
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
O5 H5A O1 1_655 0.820(18) 1.962(18) 2.778(3) 174(3)
O5 H5B O3 1_565 0.825(17) 2.02(2) 2.805(3) 158(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Cu1 O4 C19 1_565 . . . -1.3(3) ?
N4 Cu1 O4 C19 . . . . 95.58(16) ?
N3 Cu1 O4 C19 . . . . -90.64(16) ?
O5 Cu1 O4 C19 . . . . -174.53(15) ?
O2 Cu1 N3 C13 1_565 . . . 156.3(2) ?
O4 Cu1 N3 C13 . . . . -50.2(2) ?
O5 Cu1 N3 C13 . . . . 61.3(2) ?
O2 Cu1 N3 C22 1_565 . . . -18.4(2) ?
O4 Cu1 N3 C22 . . . . 135.1(2) ?
O5 Cu1 N3 C22 . . . . -113.4(2) ?
O2 Cu1 N4 C18 1_565 . . . 24.1(2) ?
O4 Cu1 N4 C18 . . . . -129.5(2) ?
O5 Cu1 N4 C18 . . . . 119.3(2) ?
O2 Cu1 N4 C21 1_565 . . . -157.3(2) ?
O4 Cu1 N4 C21 . . . . 49.1(2) ?
O5 Cu1 N4 C21 . . . . -62.1(2) ?
C8 N2 C1 C11 . . . . -161.2(3) ?
C4 N2 C1 C11 . . . . 75.9(3) ?
C6 N1 C2 C7 . . . . -72.1(3) ?
C9 N1 C2 C7 . . . . 166.9(3) ?
C1 N2 C4 C8 . . . 2_466 -176.4(2) ?
C8 N2 C4 C8 . . . 2_466 59.3(3) ?
C7 C3 C5 C13 . . . . -0.4(5) ?
C2 N1 C6 C9 . . . 2_465 179.3(2) ?
C9 N1 C6 C9 . . . 2_465 -58.8(3) ?
C5 C3 C7 C22 . . . . -0.3(4) ?
C5 C3 C7 C2 . . . . 177.2(3) ?
N1 C2 C7 C3 . . . . 166.5(3) ?
N1 C2 C7 C22 . . . . -16.1(4) ?
C1 N2 C8 C4 . . . 2_466 176.0(2) ?
C4 N2 C8 C4 . . . 2_466 -59.4(3) ?
C2 N1 C9 C6 . . . 2_465 -177.9(3) ?
C6 N1 C9 C6 . . . 2_465 58.8(3) ?
C16 C10 C11 C18 . . . . 0.4(4) ?
C16 C10 C11 C1 . . . . -177.8(3) ?
N2 C1 C11 C10 . . . . -171.6(3) ?
N2 C1 C11 C18 . . . . 10.3(4) ?
C22 N3 C13 C5 . . . . 0.3(4) ?
Cu1 N3 C13 C5 . . . . -174.6(2) ?
C3 C5 C13 N3 . . . . 0.4(4) ?
C23 C14 C15 C17 . . . . -0.7(4) ?
C24 C14 C15 C17 . . . . -178.8(2) ?
C11 C10 C16 C21 . . . . -0.2(4) ?
C20 C12 C17 C15 . . . . 1.0(4) ?
C14 C15 C17 C12 . . . . -0.2(4) ?
C21 N4 C18 C11 . . . . -0.6(4) ?
Cu1 N4 C18 C11 . . . . 178.0(2) ?
C10 C11 C18 N4 . . . . 0.0(4) ?
C1 C11 C18 N4 . . . . 178.2(3) ?
Cu1 O4 C19 O1 . . . . -7.3(3) ?
Cu1 O4 C19 C20 . . . . 171.84(18) ?
C17 C12 C20 C23 . . . . -1.0(4) ?
C17 C12 C20 C19 . . . . 177.2(2) ?
O1 C19 C20 C23 . . . . -171.1(2) ?
O4 C19 C20 C23 . . . . 9.6(4) ?
O1 C19 C20 C12 . . . . 10.7(4) ?
O4 C19 C20 C12 . . . . -168.6(2) ?
C18 N4 C21 C16 . . . . 0.8(4) ?
Cu1 N4 C21 C16 . . . . -177.8(2) ?
C10 C16 C21 N4 . . . . -0.5(4) ?
C13 N3 C22 C7 . . . . -1.1(4) ?
Cu1 N3 C22 C7 . . . . 173.6(2) ?
C3 C7 C22 N3 . . . . 1.1(4) ?
C2 C7 C22 N3 . . . . -176.4(3) ?
C12 C20 C23 C14 . . . . 0.2(4) ?
C19 C20 C23 C14 . . . . -178.0(2) ?
C15 C14 C23 C20 . . . . 0.6(4) ?
C24 C14 C23 C20 . . . . 178.8(2) ?
Cu1 O2 C24 O3 1_545 . . . 4.6(4) ?
Cu1 O2 C24 C14 1_545 . . . -174.75(15) ?
C15 C14 C24 O3 . . . . -178.8(2) ?
C23 C14 C24 O3 . . . . 3.1(4) ?
C15 C14 C24 O2 . . . . 0.6(4) ?
C23 C14 C24 O2 . . . . -177.5(2) ?
