#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/15/2211554.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_2211554
loop_
_publ_author_name
'Fainerman-Melnikova, Marina'
'Clegg, Jack K.'
'Codd, Rachel'
_publ_section_title
;
 Aqua[bis(2-pyridylmethyl)amine][chelidonato(1.5--)]copper(II)
 chelidonate(0.5--) monohydrate
;
_journal_coeditor_code           NG2166
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3582
_journal_page_last               m3584
_journal_paper_doi               10.1107/S1600536806050677
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu (C7 H2.5 O6) (C12 H13 N3) (H2 O)] (C7 H3.5 O6), H2 O'
_chemical_formula_moiety
'C19 H17.5 Cu1 N3 O7 0.5+, C14 H7 O12 0.5-, 2H2 O'
_chemical_formula_sum            'C26 H23 Cu N3 O14'
_chemical_formula_weight         665.03
_chemical_name_systematic
;
Aqua[bis(2-pyridylmethyl)amine][chelidonato(1.5-)]copper(II)
chelidonate(0.5-) monohydrate
;
_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                91.861(6)
_cell_angle_beta                 107.121(4)
_cell_angle_gamma                105.337(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0667(19)
_cell_length_b                   12.705(3)
_cell_length_c                   13.688(4)
_cell_measurement_reflns_used    3840
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1.71
_cell_volume                     1283.6(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997),
WinGX-32 (Farrugia, 1999),
POV-Ray 3.5 (Cason, 2002) and
WebLab ViewerPro 3.7 (Molecular Simulations, 2000)
;
_computing_publication_material  'enCIFer 1.0 (Allen et al.,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12779
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0.07
_diffrn_standards_number         72
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5981
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0463P)²+0.5834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                4603
_reflns_number_total             5981
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2166.cif
_cod_data_source_block           I
_cod_original_cell_volume        1283.7(6)
_cod_original_formula_sum        'C26 H23 Cu1 N3 O14'
_cod_database_code               2211554
_cod_database_fobs_code          2211554
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
C C1 0.5447(3) 0.2006(2) 0.50922(19) 0.0180(5) Uani d . 1 . .
H H1 0.5034 0.2522 0.4670 0.022 Uiso calc R 1 . .
C C2 0.6815(3) 0.1633(2) 0.49416(19) 0.0192(5) Uani d . 1 . .
H H2 0.7345 0.1890 0.4428 0.023 Uiso calc R 1 . .
C C3 0.7407(3) 0.0875(2) 0.55526(19) 0.0193(5) Uani d . 1 . .
H H3 0.8337 0.0595 0.5456 0.023 Uiso calc R 1 . .
C C4 0.6628(3) 0.0530(2) 0.6307(2) 0.0194(5) Uani d . 1 A .
H H4 0.7025 0.0015 0.6738 0.023 Uiso calc R 1 . .
C C5 0.5259(3) 0.0945(2) 0.64244(19) 0.0174(5) Uani d . 1 . .
C C6A 0.4343(4) 0.0628(2) 0.7226(2) 0.0197(5) Uani d P 0.67 A 1
H H6A1 0.3347 -0.0063 0.6967 0.024 Uiso calc PR 0.67 A 1
H H6A2 0.5222 0.0507 0.7859 0.024 Uiso calc PR 0.67 A 1
C C7A 0.2051(3) 0.1193(2) 0.7866(2) 0.0194(5) Uani d P 0.67 A 1
H H7A1 0.2487 0.1144 0.8614 0.023 Uiso calc PR 0.67 A 1
H H7A2 0.1229 0.0466 0.7518 0.023 Uiso calc PR 0.67 A 1
C C6B 0.4343(4) 0.0628(2) 0.7226(2) 0.0197(5) Uani d P 0.33 A 2
H H6B1 0.4026 -0.0180 0.7227 0.024 Uiso calc PR 0.33 A 2
H H6B2 0.5188 0.0970 0.7915 0.024 Uiso calc PR 0.33 A 2
C C7B 0.2051(3) 0.1193(2) 0.7866(2) 0.0194(5) Uani d P 0.33 A 2
H H7B1 0.3094 0.1442 0.8504 0.023 Uiso calc PR 0.33 A 2
H H7B2 0.1229 0.0504 0.7968 0.023 Uiso calc PR 0.33 A 2
C C8 0.1062(3) 0.2058(2) 0.76646(19) 0.0173(5) Uani d . 1 . .
C C9 -0.0017(3) 0.2245(2) 0.8231(2) 0.0212(6) Uani d . 1 A .
H H9 -0.0153 0.1830 0.8782 0.025 Uiso calc R 1 . .
C C10 -0.0895(3) 0.3044(2) 0.7986(2) 0.0219(6) Uani d . 1 . .
H H10 -0.1651 0.3178 0.8363 0.026 Uiso calc R 1 A .
C C11 -0.0670(4) 0.3651(2) 0.7187(2) 0.0228(6) Uani d . 1 A .
H H11 -0.1249 0.4212 0.7015 0.027 Uiso calc R 1 . .
C C12 0.0420(3) 0.3418(2) 0.6647(2) 0.0194(5) Uani d . 1 . .
H H12 0.0579 0.3825 0.6095 0.023 Uiso calc R 1 A .
C C13 0.0782(3) 0.2005(2) 0.40688(18) 0.0147(5) Uani d . 1 . .
C C14 0.0552(3) 0.2439(2) 0.30295(18) 0.0141(5) Uani d . 1 . .
C C15 0.1732(3) 0.3345(2) 0.28901(19) 0.0168(5) Uani d . 1 . .
H H15 0.2702 0.3762 0.3465 0.020 Uiso calc R 1 . .
C C16 0.1546(3) 0.3690(2) 0.18846(19) 0.0173(5) Uani d . 1 . .
C C17 0.0037(3) 0.2998(2) 0.10768(19) 0.0164(5) Uani d . 1 . .
H H17 -0.0160 0.3164 0.0387 0.020 Uiso calc R 1 . .
C C18 -0.1104(3) 0.2116(2) 0.12833(18) 0.0142(5) Uani d . 1 . .
C C19 -0.2764(3) 0.1393(2) 0.04377(19) 0.0169(5) Uani d . 1 . .
C C20 0.2173(3) 0.1075(2) 0.11024(19) 0.0170(5) Uani d . 1 . .
C C21 0.3849(3) 0.2060(2) 0.13646(19) 0.0160(5) Uani d . 1 . .
C C22 0.4921(3) 0.2418(2) 0.2337(2) 0.0191(5) Uani d . 1 . .
H H22 0.4654 0.2024 0.2876 0.023 Uiso calc R 1 . .
C C23 0.6465(4) 0.3380(2) 0.2589(2) 0.0212(6) Uani d . 1 . .
C C24 0.6688(3) 0.3899(2) 0.1681(2) 0.0201(5) Uani d . 1 . .
H H24 0.7646 0.4553 0.1764 0.024 Uiso calc R 1 . .
C C25 0.5578(3) 0.3475(2) 0.07400(19) 0.0170(5) Uani d . 1 . .
C C26 0.5784(3) 0.3919(2) -0.02366(19) 0.0181(5) Uani d . 1 . .
N N1 0.4674(3) 0.16671(17) 0.58140(15) 0.0160(4) Uani d . 1 A .
N N2B 0.2679(10) 0.0985(6) 0.7025(5) 0.0179(13) Uani d PD 0.33 A 2
H H2N 0.191(9) 0.042(5) 0.657(5) 0.027 Uiso d PD 0.33 B 2
N N2A 0.3626(5) 0.1516(3) 0.7454(3) 0.0153(6) Uani d PD 0.67 A 1
H H1N 0.446(4) 0.196(3) 0.799(2) 0.023 Uiso d PD 0.67 C 1
N N3 0.1260(3) 0.26364(17) 0.68764(16) 0.0159(4) Uani d . 1 A .
O O1 0.1889(2) 0.27185(14) 0.48126(13) 0.0186(4) Uani d . 1 A .
O O2 -0.0026(2) 0.10494(15) 0.41092(14) 0.0229(4) Uani d . 1 . .
O O3 -0.0888(2) 0.18184(13) 0.22473(12) 0.0139(3) Uani d . 1 . .
O O4 0.2647(2) 0.45352(15) 0.17445(14) 0.0245(4) Uani d . 1 . .
O O5 -0.2984(3) 0.16665(17) -0.04284(14) 0.0287(5) Uani d . 1 . .
O O6 -0.3756(2) 0.05972(14) 0.07324(13) 0.0185(4) Uani d . 1 . .
H H1B -0.4590 0.0239 0.0214 0.028 Uiso d PR 0.50 . .
O O7 0.1743(2) 0.06776(16) 0.18228(14) 0.0245(4) Uani d . 1 . .
O O8 0.1361(2) 0.07781(15) 0.01409(14) 0.0219(4) Uani d . 1 . .
H H1A 0.0489 0.0218 0.0059 0.033 Uiso d PR 0.50 . .
O O9 0.4130(2) 0.25632(14) 0.05442(13) 0.0170(4) Uani d . 1 . .
O O10 0.7512(3) 0.37295(17) 0.34723(14) 0.0309(5) Uani d . 1 . .
O O11 0.4783(3) 0.35085(16) -0.10817(14) 0.0290(5) Uani d . 1 . .
O O12 0.7209(3) 0.47828(17) -0.00313(15) 0.0336(5) Uani d . 1 . .
H H2A 0.7322 0.4988 -0.0590 0.050 Uiso d R 1 . .
O O1W 0.4821(3) 0.39883(15) 0.65146(14) 0.0261(4) Uani d . 1 A .
H H1W 0.5456 0.4142 0.6126 0.039 Uiso d R 1 . .
H H2W 0.5397 0.4293 0.7109 0.039 Uiso d R 1 . .
O O2W 0.3029(4) 0.52869(19) 0.48139(18) 0.0478(6) Uani d . 1 . .
H H3W 0.2809 0.5667 0.5253 0.072 Uiso d R 1 . .
H H4W 0.2981 0.4664 0.5020 0.072 Uiso d R 1 . .
Cu Cu1 0.28929(4) 0.22608(3) 0.61927(2) 0.01636(10) 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
_geom_angle_publ_flag
N1 C1 C2 122.4(2) ?
N1 C1 H1 118.8 ?
C2 C1 H1 118.8 ?
C1 C2 C3 118.8(2) ?
C1 C2 H2 120.6 ?
C3 C2 H2 120.6 ?
C2 C3 C4 119.2(2) ?
C2 C3 H3 120.4 ?
C4 C3 H3 120.4 ?
C3 C4 C5 119.2(2) ?
C3 C4 H4 120.4 ?
C5 C4 H4 120.4 ?
N1 C5 C4 121.1(2) ?
N1 C5 C6A 115.9(2) ?
C4 C5 C6A 123.1(2) ?
N2A C6A C5 108.4(2) ?
N2A C6A H6A1 110.0 ?
C5 C6A H6A1 110.0 ?
N2A C6A H6A2 110.0 ?
C5 C6A H6A2 110.0 ?
H6A1 C6A H6A2 108.4 ?
N2A C7A C8 107.9(2) ?
N2A C7A H7A1 110.1 ?
C8 C7A H7A1 110.1 ?
N2A C7A H7A2 110.1 ?
C8 C7A H7A2 110.1 ?
H7A1 C7A H7A2 108.5 ?
N3 C8 C9 121.1(2) ?
N3 C8 C7A 116.0(2) ?
C9 C8 C7A 122.9(2) ?
C10 C9 C8 119.1(2) ?
C10 C9 H9 120.5 ?
C8 C9 H9 120.5 ?
C9 C10 C11 119.9(2) ?
C9 C10 H10 120.1 ?
C11 C10 H10 120.1 ?
C12 C11 C10 118.1(2) ?
C12 C11 H11 120.9 ?
C10 C11 H11 120.9 ?
N3 C12 C11 122.2(2) ?
N3 C12 H12 118.9 ?
C11 C12 H12 118.9 ?
O2 C13 O1 127.9(2) ?
O2 C13 C14 119.4(2) ?
O1 C13 C14 112.6(2) ?
C15 C14 O3 122.7(2) ?
C15 C14 C13 122.3(2) ?
O3 C14 C13 115.0(2) ?
C14 C15 C16 120.9(2) ?
C14 C15 H15 119.6 ?
C16 C15 H15 119.6 ?
O4 C16 C17 123.9(2) ?
O4 C16 C15 121.4(2) ?
C17 C16 C15 114.7(2) ?
C18 C17 C16 120.8(2) ?
C18 C17 H17 119.6 ?
C16 C17 H17 119.6 ?
C17 C18 O3 122.8(2) ?
C17 C18 C19 121.5(2) ?
O3 C18 C19 115.6(2) ?
O5 C19 O6 128.3(2) ?
O5 C19 C18 116.0(2) ?
O6 C19 C18 115.6(2) ?
O7 C20 O8 127.8(2) ?
O7 C20 C21 117.0(2) ?
O8 C20 C21 115.2(2) ?
C22 C21 O9 123.2(2) ?
C22 C21 C20 122.2(2) ?
O9 C21 C20 114.7(2) ?
C21 C22 C23 122.1(2) ?
C21 C22 H22 118.9 ?
C23 C22 H22 118.9 ?
O10 C23 C22 124.4(2) ?
O10 C23 C24 123.1(2) ?
C22 C23 C24 112.5(2) ?
C25 C24 C23 121.4(2) ?
C25 C24 H24 119.3 ?
C23 C24 H24 119.3 ?
C24 C25 O9 123.7(2) ?
C24 C25 C26 124.6(2) ?
O9 C25 C26 111.6(2) ?
O11 C26 O12 125.9(2) ?
O11 C26 C25 123.5(2) ?
O12 C26 C25 110.6(2) ?
C1 N1 C5 119.4(2) ?
C1 N1 Cu1 125.64(17) ?
C5 N1 Cu1 114.59(17) ?
Cu1 N2B H2N 104(6) ?
C6A N2A C7A 115.9(3) ?
C6A N2A Cu1 110.1(2) ?
C7A N2A Cu1 108.2(2) ?
C6A N2A H1N 108(3) ?
C7A N2A H1N 101(3) ?
Cu1 N2A H1N 114(3) ?
C12 N3 C8 119.6(2) ?
C12 N3 Cu1 125.86(18) ?
C8 N3 Cu1 114.50(17) ?
C13 O1 Cu1 120.33(16) ?
C14 O3 C18 118.11(19) ?
C19 O6 H1B 108.1 ?
C20 O8 H1A 109.5 ?
C21 O9 C25 117.09(19) ?
C26 O12 H2A 108.3 ?
Cu1 O1W H1W 115.8 ?
Cu1 O1W H2W 122.2 ?
H1W O1W H2W 110.6 ?
H3W O2W H4W 106.8 ?
N3 Cu1 N1 165.10(8) y
N3 Cu1 O1 99.04(8) y
N1 Cu1 O1 95.33(8) y
N3 Cu1 N2A 82.88(11) y
N1 Cu1 N2A 82.27(11) y
O1 Cu1 N2A 169.27(11) y
N3 Cu1 N2B 82.77(19) y
N1 Cu1 N2B 83.36(19) y
O1 Cu1 N2B 143.4(2) y
N3 Cu1 O1W 94.53(8) y
N1 Cu1 O1W 90.95(8) y
O1 Cu1 O1W 83.52(7) y
N2A Cu1 O1W 106.92(11) y
N2B Cu1 O1W 133.0(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 1.341(3) ?
C1 C2 1.375(4) ?
C1 H1 0.9500 ?
C2 C3 1.383(4) ?
C2 H2 0.9500 ?
C3 C4 1.385(4) ?
C3 H3 0.9500 ?
C4 C5 1.390(4) ?
C4 H4 0.9500 ?
C5 N1 1.345(3) ?
C5 C6A 1.504(3) ?
C6A N2A 1.461(4) ?
C6A H6A1 0.9900 ?
C6A H6A2 0.9900 ?
C7A N2A 1.504(4) ?
C7A C8 1.508(4) ?
C7A H7A1 0.9900 ?
C7A H7A2 0.9900 ?
C8 N3 1.350(3) ?
C8 C9 1.383(4) ?
C9 C10 1.381(4) ?
C9 H9 0.9500 ?
C10 C11 1.386(4) ?
C10 H10 0.9500 ?
C11 C12 1.384(4) ?
C11 H11 0.9500 ?
C12 N3 1.339(3) ?
C12 H12 0.9500 ?
C13 O2 1.229(3) ?
C13 O1 1.277(3) ?
C13 C14 1.520(3) ?
C14 C15 1.345(3) ?
C14 O3 1.359(3) ?
C15 C16 1.436(3) ?
C15 H15 0.9500 ?
C16 O4 1.260(3) ?
C16 C17 1.434(3) ?
C17 C18 1.345(3) ?
C17 H17 0.9500 ?
C18 O3 1.359(3) ?
C18 C19 1.531(3) ?
C19 O5 1.222(3) ?
C19 O6 1.271(3) ?
C20 O7 1.220(3) ?
C20 O8 1.278(3) ?
C20 C21 1.521(3) ?
C21 C22 1.342(4) ?
C21 O9 1.357(3) ?
C22 C23 1.442(4) ?
C22 H22 0.9500 ?
C23 O10 1.240(3) ?
C23 C24 1.460(4) ?
C24 C25 1.332(4) ?
C24 H24 0.9500 ?
C25 O9 1.363(3) ?
C25 C26 1.504(3) ?
C26 O11 1.204(3) ?
C26 O12 1.314(3) ?
N1 Cu1 1.972(2) y
N2B Cu1 2.010(7) y
N2B H2N 0.890(10) ?
N2A Cu1 2.007(3) y
N2A H1N 0.886(10) ?
N3 Cu1 1.967(2) y
O1 Cu1 1.9956(18) y
O6 H1B 0.8365 ?
O8 H1A 0.8354 ?
O12 H2A 0.8388 ?
O1W Cu1 2.2713(19) y
O1W H1W 0.8354 ?
O1W H2W 0.8306 ?
O2W H3W 0.8455 ?
O2W H4W 0.8443 ?
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
N2A H1N O11 1_556 0.886(10) 2.22(3) 2.935(4) 137(4)
N2A H1N O5 1_656 0.886(10) 2.63(3) 3.307(4) 134(3)
O8 H1A O8 2 0.84 1.63 2.457(3) 173.2
O8 H1A O7 2 0.84 2.68 3.191(3) 121.2
O12 H2A O4 2_665 0.84 1.71 2.550(3) 173.6
O1W H1W O2W 2_666 0.84 2.05 2.878(3) 172.8
O1W H2W O4 2_666 0.83 2.08 2.861(3) 157.2
O2W H3W O10 2_666 0.85 2.00 2.821(3) 164.7
O2W H4W O1 . 0.84 2.37 3.147(3) 153.2
O2W H4W O1W . 0.84 2.47 3.124(3) 134.4
N2B H2N O2 2_556 0.890(10) 2.05(3) 2.920(8) 164(8)
O6 H1B O6 2_455 0.84 1.65 2.485(3) 173.1
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
N1 C1 C2 C3 0.5(4)
C1 C2 C3 C4 -1.1(4)
C2 C3 C4 C5 0.6(4)
C3 C4 C5 N1 0.5(4)
C3 C4 C5 C6A -179.4(2)
N1 C5 C6A N2A -25.0(3)
C4 C5 C6A N2A 155.0(3)
N2A C7A C8 N3 24.6(3)
N2A C7A C8 C9 -156.6(3)
N3 C8 C9 C10 -0.4(4)
C7A C8 C9 C10 -179.1(2)
C8 C9 C10 C11 -0.7(4)
C9 C10 C11 C12 1.0(4)
C10 C11 C12 N3 -0.4(4)
O2 C13 C14 C15 -161.3(2)
O1 C13 C14 C15 16.8(3)
O2 C13 C14 O3 16.1(3)
O1 C13 C14 O3 -165.86(19)
O3 C14 C15 C16 -1.5(4)
C13 C14 C15 C16 175.6(2)
C14 C15 C16 O4 -179.8(2)
C14 C15 C16 C17 -0.1(4)
O4 C16 C17 C18 -178.9(2)
C15 C16 C17 C18 1.4(4)
C16 C17 C18 O3 -1.1(4)
C16 C17 C18 C19 177.6(2)
C17 C18 C19 O5 0.0(4)
O3 C18 C19 O5 178.8(2)
C17 C18 C19 O6 -178.7(2)
O3 C18 C19 O6 0.1(3)
O7 C20 C21 C22 6.4(4)
O8 C20 C21 C22 -174.9(2)
O7 C20 C21 O9 -171.5(2)
O8 C20 C21 O9 7.2(3)
O9 C21 C22 C23 0.5(4)
C20 C21 C22 C23 -177.2(2)
C21 C22 C23 O10 -178.6(3)
C21 C22 C23 C24 0.4(4)
O10 C23 C24 C25 177.3(3)
C22 C23 C24 C25 -1.8(4)
C23 C24 C25 O9 2.3(4)
C23 C24 C25 C26 -176.1(2)
C24 C25 C26 O11 178.5(3)
O9 C25 C26 O11 -0.1(4)
C24 C25 C26 O12 -0.1(4)
O9 C25 C26 O12 -178.7(2)
C2 C1 N1 C5 0.7(4)
C2 C1 N1 Cu1 173.14(19)
C4 C5 N1 C1 -1.2(4)
C6A C5 N1 C1 178.8(2)
C4 C5 N1 Cu1 -174.43(19)
C6A C5 N1 Cu1 5.5(3)
C5 C6A N2A C7A 155.1(2)
C5 C6A N2A Cu1 31.9(3)
C8 C7A N2A C6A -158.3(2)
C8 C7A N2A Cu1 -34.1(3)
C11 C12 N3 C8 -0.6(4)
C11 C12 N3 Cu1 -178.12(19)
C9 C8 N3 C12 1.0(4)
C7A C8 N3 C12 179.8(2)
C9 C8 N3 Cu1 178.77(19)
C7A C8 N3 Cu1 -2.4(3)
O2 C13 O1 Cu1 13.0(3)
C14 C13 O1 Cu1 -164.90(14)
C15 C14 O3 C18 1.8(3)
C13 C14 O3 C18 -175.54(19)
C17 C18 O3 C14 -0.5(3)
C19 C18 O3 C14 -179.26(19)
C22 C21 O9 C25 -0.2(3)
C20 C21 O9 C25 177.7(2)
C24 C25 O9 C21 -1.3(4)
C26 C25 O9 C21 177.3(2)
C12 N3 Cu1 N1 167.8(3)
C8 N3 Cu1 N1 -9.8(4)
C12 N3 Cu1 O1 -27.5(2)
C8 N3 Cu1 O1 154.88(17)
C12 N3 Cu1 N2A 163.1(2)
C8 N3 Cu1 N2A -14.46(19)
C12 N3 Cu1 N2B -170.6(3)
C8 N3 Cu1 N2B 11.8(3)
C12 N3 Cu1 O1W 56.6(2)
C8 N3 Cu1 O1W -120.98(17)
C1 N1 Cu1 N3 -167.1(3)
C5 N1 Cu1 N3 5.7(4)
C1 N1 Cu1 O1 28.2(2)
C5 N1 Cu1 O1 -159.05(17)
C1 N1 Cu1 N2A -162.4(2)
C5 N1 Cu1 N2A 10.42(19)
C1 N1 Cu1 N2B 171.4(3)
C5 N1 Cu1 N2B -15.8(3)
C1 N1 Cu1 O1W -55.4(2)
C5 N1 Cu1 O1W 117.37(18)
C13 O1 Cu1 N3 -98.52(18)
C13 O1 Cu1 N1 77.55(18)
C13 O1 Cu1 N2A 1.0(6)
C13 O1 Cu1 N2B -8.5(4)
C13 O1 Cu1 O1W 167.90(18)
C6A N2A Cu1 N3 154.7(2)
C7A N2A Cu1 N3 27.2(2)
C6A N2A Cu1 N1 -24.0(2)
C7A N2A Cu1 N1 -151.6(2)
C6A N2A Cu1 O1 53.7(7)
C7A N2A Cu1 O1 -73.9(6)
C6A N2A Cu1 N2B 66.7(5)
C7A N2A Cu1 N2B -60.9(5)
C6A N2A Cu1 O1W -112.7(2)
C7A N2A Cu1 O1W 119.7(2)
