#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202480.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_2202480
loop_
_publ_author_name
'Castillo, Oscar'
'Beobide, Garikoitz'
'Luque, Antonio'
'Román , Pascual'
_publ_section_title
;
 Dipotassium
 aquabis(pyrazine-2,3-dicarboxylato-κ²N,O)cuprate(II)
 hexahydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m800
_journal_page_last               m802
_journal_paper_doi               10.1107/S160053680301732X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'K2 [Cu( C6 H2 N2 O4)2 (H2 O)] , 6H2 O'
_chemical_formula_moiety         'C12 H12 Cu K2 N4 O12 , 3(H2 O)'
_chemical_formula_sum            'C12 H18 Cu K2 N4 O15'
_chemical_formula_weight         600.05
_chemical_name_systematic
;Dipotassium aquabis(pyrazine-2,3-dicarboxylato-κ²N,O)cuprate(II)
 hexahydrate
;
_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
_cell_angle_alpha                94.580(10)
_cell_angle_beta                 95.920(10)
_cell_angle_gamma                102.54(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8300(10)
_cell_length_b                   11.339(2)
_cell_length_c                   14.627(2)
_cell_measurement_reflns_used    6673
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      3.2
_cell_volume                     1093.8(3)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2002)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_detector_area_resol_mean '1024 \\times 1024 with blocks 2 \\times 2'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       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  0.091
_diffrn_reflns_av_sigmaI/netI    0.146
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11367
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlisRED; Oxford Diffraction, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      1.820(10)
_exptl_crystal_density_method    'flotation in ?'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0638P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.158
_reflns_number_gt                3580
_reflns_number_total             6673
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6247.cif
_cod_data_source_block           I
_cod_database_code               2202480
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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.72941(6) 0.76290(4) 0.00097(2) 0.03097(14) Uani d . 1 . . Cu
K1 0.71404(12) 0.91836(8) 0.57449(5) 0.0363(2) Uani d . 1 . . K
K2 0.78333(12) 0.59087(8) 0.42584(5) 0.0387(2) Uani d . 1 . . K
N11 0.7634(4) 0.8876(3) 0.10899(17) 0.0266(6) Uani d . 1 . . N
C12 0.7786(4) 0.8404(3) 0.1874(2) 0.0238(6) Uani d . 1 . . C
C13 0.7792(4) 0.9073(3) 0.2724(2) 0.0241(6) Uani d . 1 . . C
N14 0.7657(4) 1.0234(3) 0.27433(18) 0.0316(6) Uani d . 1 . . N
C15 0.7512(5) 1.0702(3) 0.1945(2) 0.0346(8) Uani d . 1 . . C
H15 0.743 1.151 0.195 0.042 Uiso calc R 1 . . H
C16 0.7479(5) 1.0034(3) 0.1110(2) 0.0318(7) Uani d . 1 . . C
H16 0.735 1.039 0.056 0.038 Uiso calc R 1 . . H
C17 0.7946(5) 0.7098(3) 0.1788(2) 0.0292(7) Uani d . 1 . . C
C18 0.7914(5) 0.8557(3) 0.3643(2) 0.0307(7) Uani d . 1 . . C
O171 0.7748(4) 0.6575(2) 0.09650(15) 0.0386(6) Uani d . 1 . . O
O172 0.8253(5) 0.6578(3) 0.24852(17) 0.0509(7) Uani d . 1 . . O
O181 0.6285(4) 0.8018(2) 0.38902(16) 0.0382(6) Uani d . 1 . . O
O182 0.9604(4) 0.8747(3) 0.40944(17) 0.0476(7) Uani d . 1 . . O
N21 0.7221(4) 0.6405(2) -0.10539(16) 0.0264(6) Uani d . 1 . . N
C22 0.7245(5) 0.6866(3) -0.1851(2) 0.0259(7) Uani d . 1 . . C
C23 0.7155(4) 0.6150(3) -0.26820(19) 0.0241(6) Uani d . 1 . . C
N24 0.7041(4) 0.4952(3) -0.26812(18) 0.0338(7) Uani d . 1 . . N
C25 0.7016(6) 0.4498(3) -0.1871(2) 0.0387(8) Uani d . 1 . . C
H25 0.693 0.367 -0.186 0.046 Uiso calc R 1 . . H
C26 0.7113(5) 0.5213(3) -0.1045(2) 0.0335(8) Uani d . 1 . . C
H26 0.710 0.487 -0.049 0.04 Uiso calc R 1 . . H
C27 0.7372(5) 0.8209(3) -0.1773(2) 0.0346(8) Uani d . 1 . . C
C28 0.7137(5) 0.6605(3) -0.3620(2) 0.0302(7) Uani d . 1 . . C
O271 0.7542(4) 0.8736(2) -0.09497(15) 0.0419(7) Uani d . 1 . . O
O272 0.7243(5) 0.8741(2) -0.24745(16) 0.0495(7) Uani d . 1 . . O
O281 0.8783(4) 0.7053(2) -0.38860(15) 0.0357(6) Uani d . 1 . . O
O282 0.5452(4) 0.6447(3) -0.40796(17) 0.0475(7) Uani d . 1 . . O
O1w 0.4000(4) 0.7380(3) -0.0011(2) 0.0556(9) Uani d D 1 . . O
H11w 0.335(4) 0.783(3) 0.026(2) 0.067 Uiso d D 1 . . H
H12w 0.318(4) 0.699(4) -0.047(2) 0.067 Uiso d D 1 . . H
O2w 0.2980(4) 0.8800(3) 0.54471(18) 0.0448(7) Uani d D 1 . . O
H21w 0.188(3) 0.839(4) 0.515(2) 0.054 Uiso d D 1 . . H
H22w 0.280(5) 0.877(4) 0.6010(10) 0.054 Uiso d D 1 . . H
O3w 0.2812(5) 0.8380(4) 0.3008(2) 0.0609(9) Uani d D 1 . . O
H31w 0.259(5) 0.804(4) 0.2460(10) 0.073 Uiso d D 1 . . H
H32w 0.372(5) 0.807(4) 0.328(2) 0.073 Uiso d D 1 . . H
O4w 1.1987(4) 0.6086(3) 0.4458(2) 0.0474(7) Uani d D 1 . . O
H41w 1.214(5) 0.604(4) 0.3890(10) 0.057 Uiso d D 1 . . H
H42w 1.303(4) 0.659(3) 0.473(2) 0.057 Uiso d D 1 . . H
O5w 0.7859(4) 0.3586(3) 0.3117(2) 0.0562(8) Uani d D 1 . . O
H51w 0.880(3) 0.331(4) 0.339(3) 0.067 Uiso d D 1 . . H
H52w 0.680(3) 0.329(4) 0.336(2) 0.067 Uiso d D 1 . . H
O6w 0.2406(5) 0.8764(3) 0.1177(2) 0.0537(8) Uani d D 1 . . O
H61w 0.264(5) 0.9530(10) 0.130(3) 0.064 Uiso d D 1 . . H
H62w 0.1140(10) 0.855(3) 0.100(3) 0.064 Uiso d D 1 . . H
O7w 0.8228(5) 0.4139(3) 0.1378(2) 0.0552(8) Uani d D 1 . . O
H71w 0.819(7) 0.396(3) 0.1930(10) 0.066 Uiso d D 1 . . H
H72w 0.804(7) 0.486(2) 0.139(3) 0.066 Uiso d 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'
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'
K K 0.2009 0.2494 '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
O271 Cu1 O171 . . 166.16(11) no
O271 Cu1 N21 . . 82.35(10) no
O171 Cu1 N21 . . 95.72(10) no
O271 Cu1 N11 . . 97.54(10) no
O171 Cu1 N11 . . 83.16(10) no
N21 Cu1 N11 . . 174.92(11) no
O271 Cu1 O1w . . 95.64(13) no
O171 Cu1 O1w . . 98.20(13) no
N21 Cu1 O1w . . 96.93(10) no
N11 Cu1 O1w . . 88.14(10) no
O272 K1 O2w 1_556 . 94.47(9) no
O272 K1 O182 1_556 2_776 99.67(9) no
O2w K1 O182 . 2_776 134.84(9) no
O272 K1 O181 1_556 . 142.90(8) no
O2w K1 O181 . . 78.45(8) no
O182 K1 O181 2_776 . 111.15(8) no
O272 K1 O281 1_556 1_556 67.11(7) no
O2w K1 O281 . 1_556 116.42(9) no
O182 K1 O281 2_776 1_556 108.59(8) no
O181 K1 O281 . 1_556 83.40(7) no
O272 K1 O2w 1_556 2_676 140.94(8) no
O2w K1 O2w . 2_676 83.70(9) no
O182 K1 O2w 2_776 2_676 58.83(8) no
O181 K1 O2w . 2_676 75.09(7) no
O281 K1 O2w 1_556 2_676 147.03(7) no
O272 K1 O282 1_556 1_556 68.73(8) no
O2w K1 O282 . 1_556 73.66(9) no
O182 K1 O282 2_776 1_556 151.15(8) no
O181 K1 O282 . 1_556 74.36(7) no
O281 K1 O282 1_556 1_556 42.76(7) no
O2w K1 O282 2_676 1_556 144.92(7) no
O272 K1 O182 1_556 . 136.70(9) no
O2w K1 O182 . . 120.34(7) no
O182 K1 O182 2_776 . 74.61(9) no
O181 K1 O182 . . 42.96(6) no
O281 K1 O182 1_556 . 74.18(7) no
O2w K1 O182 2_676 . 73.04(8) no
O282 K1 O182 1_556 . 95.49(8) no
O272 K1 O3w 1_556 2_676 70.85(8) no
O2w K1 O3w . 2_676 87.94(8) no
O182 K1 O3w 2_776 2_676 57.68(8) no
O181 K1 O3w . 2_676 143.76(8) no
O281 K1 O3w 1_556 2_676 132.30(8) no
O2w K1 O3w 2_676 2_676 70.09(8) no
O282 K1 O3w 1_556 2_676 133.63(8) no
O182 K1 O3w . 2_676 129.94(8) no
O4w K2 O172 . . 86.29(9) no
O4w K2 O281 . 1_556 81.48(7) no
O172 K2 O281 . 1_556 137.36(8) no
O4w K2 O181 . . 119.59(9) no
O172 K2 O181 . . 66.56(8) no
O281 K2 O181 1_556 . 84.54(7) no
O4w K2 O5w . . 81.54(8) no
O172 K2 O5w . . 75.43(9) no
O281 K2 O5w 1_556 . 141.36(9) no
O181 K2 O5w . . 133.84(8) no
O4w K2 O4w . 2_766 81.24(9) no
O172 K2 O4w . 2_766 145.44(8) no
O281 K2 O4w 1_556 2_766 72.33(7) no
O181 K2 O4w . 2_766 146.53(7) no
O5w K2 O4w . 2_766 70.94(8) no
O4w K2 O282 . 2_665 126.06(9) no
O172 K2 O282 . 2_665 107.62(8) no
O281 K2 O282 1_556 2_665 112.60(7) no
O181 K2 O282 . 2_665 113.62(8) no
O5w K2 O282 . 2_665 54.44(7) no
O4w K2 O282 2_766 2_665 57.63(7) no
O4w K2 O282 . 1_556 123.19(7) no
O172 K2 O282 . 1_556 138.79(9) no
O281 K2 O282 1_556 1_556 42.80(6) no
O181 K2 O282 . 1_556 73.43(8) no
O5w K2 O282 . 1_556 131.79(8) no
O4w K2 O282 2_766 1_556 73.16(8) no
O282 K2 O282 2_665 1_556 79.35(8) no
O4w K2 O182 . . 77.54(9) no
O172 K2 O182 . . 63.35(8) no
O281 K2 O182 1_556 . 74.13(7) no
O181 K2 O182 . . 42.15(7) no
O5w K2 O182 . . 134.49(8) no
O4w K2 O182 2_766 . 142.44(7) no
O282 K2 O182 2_665 . 155.49(8) no
O282 K2 O182 1_556 . 93.19(8) no
C12 N11 C16 . . 118.3(3) no
C12 N11 Cu1 . . 111.8(2) no
C16 N11 Cu1 . . 129.4(2) no
N11 C12 C13 . . 122.1(3) no
N11 C12 C17 . . 114.8(3) no
C13 C12 C17 . . 123.1(3) no
N14 C13 C12 . . 119.6(3) no
N14 C13 C18 . . 116.6(3) no
C12 C13 C18 . . 123.9(3) no
C15 N14 C13 . . 117.8(3) no
N14 C15 C16 . . 122.4(3) no
N14 C15 H15 . . 118.8 no
C16 C15 H15 . . 118.8 no
N11 C16 C15 . . 120.0(3) no
N11 C16 H16 . . 120.0 no
C15 C16 H16 . . 120.0 no
O172 C17 O171 . . 123.1(3) no
O172 C17 C12 . . 120.8(3) no
O171 C17 C12 . . 116.1(3) no
O182 C18 O181 . . 126.3(3) no
O182 C18 C13 . . 116.8(3) no
O181 C18 C13 . . 116.9(3) no
C17 O171 Cu1 . . 113.6(2) no
C17 O172 K2 . . 157.4(3) no
C18 O181 K1 . . 94.85(19) no
C18 O181 K2 . . 92.5(2) no
K1 O181 K2 . . 96.59(8) no
K1 O182 K1 2_776 . 105.39(9) no
K1 O182 K2 2_776 . 151.47(10) no
K1 O182 K2 . . 84.74(7) no
C22 N21 C26 . . 118.7(3) no
C22 N21 Cu1 . . 113.2(2) no
C26 N21 Cu1 . . 128.2(2) no
N21 C22 C23 . . 121.9(3) no
N21 C22 C27 . . 113.8(3) no
C23 C22 C27 . . 124.2(3) no
N24 C23 C22 . . 119.8(3) no
N24 C23 C28 . . 115.1(3) no
C22 C23 C28 . . 125.1(3) no
C25 N24 C23 . . 117.6(3) no
N24 C25 C26 . . 122.5(3) no
N24 C25 H25 . . 118.8 no
C26 C25 H25 . . 118.8 no
N21 C26 C25 . . 119.5(3) no
N21 C26 H26 . . 120.2 no
C25 C26 H26 . . 120.2 no
O272 C27 O271 . . 123.5(4) no
O272 C27 C22 . . 120.5(3) no
O271 C27 C22 . . 116.0(3) no
O282 C28 O281 . . 125.7(3) no
O282 C28 C23 . . 115.9(3) no
O281 C28 C23 . . 118.3(3) no
C27 O271 Cu1 . . 114.3(2) no
C27 O272 K1 . 1_554 160.7(2) no
K2 O281 K1 1_554 1_554 95.45(7) no
K2 O282 K1 2_665 1_554 155.15(10) no
K2 O282 K2 2_665 1_554 100.65(8) no
K1 O282 K2 1_554 1_554 86.58(7) no
Cu1 O1w H11w . . 129(2) no
Cu1 O1w H12w . . 122(2) no
H11w O1w H12w . . 105(3) no
K1 O2w K1 . 2_676 96.30(9) no
H21w O2w H22w . . 105(3) no
H31w O3w H32w . . 105(3) no
K2 O4w K2 . 2_766 98.76(9) no
H41w O4w H42w . . 105(3) no
H51w O5w H52w . . 106(3) no
H61w O6w H62w . . 105(3) no
H71w O7w H72w . . 105(4) no
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 O171 . 1.953(3) yes
Cu1 O271 . 1.953(2) yes
Cu1 N11 . 1.994(3) yes
Cu1 N21 . 1.990(2) yes
Cu1 O1w . 2.203(3) yes
K1 O181 . 2.866(3) yes
K1 O182 . 3.148(3) yes
K1 O182 2_776 2.836(3) yes
K1 O272 1_556 2.688(3) yes
K1 O281 1_556 2.941(3) yes
K1 O282 1_556 3.108(3) yes
K1 O2w . 2.762(3) yes
K1 O2w 2_676 2.994(3) yes
K1 O3w 2_676 3.179(4) yes
K2 O172 . 2.785(3) yes
K2 O181 . 2.884(3) yes
K2 O182 . 3.221(3) yes
K2 O281 1_556 2.860(2) yes
K2 O282 2_665 3.067(3) yes
K2 O282 1_556 3.153(3) yes
K2 O4w . 2.783(3) yes
K2 O4w 2_766 3.067(3) yes
K2 O5w . 3.008(4) yes
N11 C12 . 1.307(4) no
N11 C16 . 1.338(4) no
C12 C13 . 1.403(4) no
C12 C17 . 1.505(4) no
C13 N14 . 1.338(4) no
C13 C18 . 1.510(5) no
N14 C15 . 1.324(4) no
C15 C16 . 1.381(4) no
C15 H15 . 0.93 no
C16 H16 . 0.93 no
C17 O172 . 1.240(4) no
C17 O171 . 1.279(4) no
C18 O182 . 1.235(4) no
C18 O181 . 1.251(4) no
N21 C22 . 1.315(4) no
N21 C26 . 1.338(4) no
C22 C23 . 1.396(4) no
C22 C27 . 1.500(5) no
C23 N24 . 1.344(4) no
C23 C28 . 1.504(5) no
N24 C25 . 1.329(4) no
C25 C26 . 1.388(4) no
C25 H25 . 0.93 no
C26 H26 . 0.93 no
C27 O272 . 1.236(5) no
C27 O271 . 1.283(4) no
C28 O282 . 1.241(4) no
C28 O281 . 1.244(4) no
O1w H11w . 0.85(3) no
O1w H12w . 0.85(3) no
O2w H21w . 0.85(3) no
O2w H22w . 0.850(10) no
O3w H31w . 0.850(10) no
O3w H32w . 0.86(4) no
O4w H41w . 0.850(10) no
O4w H42w . 0.85(3) no
O5w H51w . 0.85(3) no
O5w H52w . 0.85(3) no
O6w H61w . 0.850(10) no
O6w H62w . 0.850(10) no
O7w H71w . 0.850(10) no
O7w H72w . 0.85(3) no
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
O1w H11w O6w 1_555 0.85(3) 1.89(3) 2.714(4) 163(3) yes
O1w H12w O7w 2_665 0.85(3) 1.81(4) 2.639(4) 165(4) yes
O2w H21w O182 1_455 0.85(3) 2.20(3) 2.866(4) 136(4) yes
O2w H22w N14 2_676 0.850(10) 2.15(2) 2.894(4) 146(4) yes
O3w H31w O6w 1_555 0.850(10) 2.11(3) 2.743(4) 132(4) yes
O3w H32w O181 1_555 0.86(4) 1.90(3) 2.708(4) 158(4) yes
O4w H41w N24 2_765 0.850(10) 2.20(3) 2.964(4) 149(4) yes
O4w H42w O282 1_656 0.85(3) 2.32(3) 2.956(4) 132(3) yes
O5w H51w O281 2_765 0.85(3) 1.87(3) 2.715(4) 168(4) yes
O5w H52w O282 2_665 0.85(3) 2.02(3) 2.779(4) 149(4) yes
O6w H61w O271 2_675 0.850(10) 2.10(2) 2.873(4) 152(4) yes
O6w H61w O272 2_675 0.850(10) 2.48(3) 3.228(4) 147(3) yes
O6w H62w N11 1_455 0.850(10) 2.520(10) 3.279(5) 149(3) yes
O7w H71w O5w 1_555 0.850(10) 1.85(2) 2.692(4) 175(5) yes
O7w H72w O171 1_555 0.85(3) 2.13(3) 2.953(4) 161(4) yes
O7w H72w O172 1_555 0.85(3) 2.39(3) 3.087(5) 139(4) yes
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
C16 N11 C12 C13 0.0(5) no
Cu1 N11 C12 C13 -172.2(2) no
C16 N11 C12 C17 179.8(3) no
Cu1 N11 C12 C17 7.6(3) no
N11 C12 C13 N14 -0.6(5) no
C17 C12 C13 N14 179.6(3) no
N11 C12 C13 C18 178.4(3) no
C17 C12 C13 C18 -1.3(5) no
C12 C13 N14 C15 0.3(5) no
C18 C13 N14 C15 -178.8(3) no
C13 N14 C15 C16 0.6(5) no
C12 N11 C16 C15 0.9(5) no
Cu1 N11 C16 C15 171.5(2) no
N14 C15 C16 N11 -1.2(5) no
N11 C12 C17 O172 174.4(3) no
C13 C12 C17 O172 -5.8(5) no
N11 C12 C17 O171 -5.5(4) no
C13 C12 C17 O171 174.3(3) no
N14 C13 C18 O182 -84.0(4) no
C12 C13 C18 O182 96.9(4) no
N14 C13 C18 O181 93.3(4) no
C12 C13 C18 O181 -85.8(4) no
C26 N21 C22 C23 0.2(5) no
Cu1 N21 C22 C23 -178.5(2) no
C26 N21 C22 C27 -179.9(3) no
Cu1 N21 C22 C27 1.4(4) no
N21 C22 C23 N24 -0.1(5) no
C27 C22 C23 N24 -179.9(3) no
N21 C22 C23 C28 178.8(3) no
C27 C22 C23 C28 -1.0(5) no
C22 C23 N24 C25 0.1(5) no
C28 C23 N24 C25 -178.9(3) no
C23 N24 C25 C26 -0.4(5) no
C22 N21 C26 C25 -0.4(5) no
Cu1 N21 C26 C25 178.1(2) no
N24 C25 C26 N21 0.5(6) no
N21 C22 C27 O272 -174.2(3) no
C23 C22 C27 O272 5.7(5) no
N21 C22 C27 O271 3.4(4) no
C23 C22 C27 O271 -176.8(3) no
N24 C23 C28 O282 80.7(4) no
C22 C23 C28 O282 -98.3(4) no
N24 C23 C28 O281 -96.3(4) no
C22 C23 C28 O281 84.8(4) no
