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#$Date: 2024-12-11 14:46:34 +0200 (Wed, 11 Dec 2024) $
#$Revision: 296839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/95/1549539.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1549539
loop_
_publ_author_name
'Köferstein, Roberto'
'Robl, Christian'
_publ_section_title
;
 Synthesis, Crystal Structure, Hydrogen Bonding, and Thermal Behavior of a
 Three-Dimensional CuII-benzene-1,2,4,5-tetracarboxylate Templated by
 1,9-Diaminononane
;
_journal_issue                   10
_journal_name_full
'Zeitschrift für anorganische und allgemeine Chemie'
_journal_page_first              1937
_journal_paper_doi               10.1002/zaac.201400177
_journal_volume                  640
_journal_year                    2014
_chemical_formula_sum            'C29 H40 Cu4 N2 O23'
_chemical_formula_weight         1038.790
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2018-06-13
_audit_creation_method           SHELXL
_audit_update_record             2018-06-13
_cell_angle_alpha                106.08(1)
_cell_angle_beta                 90.73(2)
_cell_angle_gamma                94.05(1)
_cell_formula_units_Z            2
_cell_length_a                   10.575(2)
_cell_length_b                   11.660(2)
_cell_length_c                   15.767(2)
_cell_volume                     1862.4(5)
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_obs          0.045
_cod_data_source_file            Cunonpym5.cif
_cod_data_source_block           cu1980
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               1549539
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Cu1 Cu 0.1378(0) 0.49601(5) 0.4997(0) 1.000 2 i 0 d Uani 0.01076(14)
Cu2 Cu -0.1388(0) 0.4748(0) -0.0018(0) 1.000 2 i 0 d Uani 0.01098(14)
Cu3 Cu -0.0132(0) 0.35601(5) 0.3143(0) 1.000 2 i 0 d Uani 0.01126(14)
Cu4 Cu 0.0074(1) 0.6425(0) 0.18503(4) 1.000 2 i 0 d Uani 0.01295(14)
N1 N 0.7146(6) 0.8398(6) 0.1199(4) 1.000 2 i 0 d Uani 0.0398(14)
N2 N 0.5985(6) 1.2460(6) -0.4809(5) 1.000 2 i 0 d Uani 0.0455(15)
C1 C 0.6242(7) 0.7629(7) 0.0499(5) 1.000 2 i 0 d Uani 0.050(2)
H1 H 0.6237(7) 0.6807(7) 0.0524(5) 1.000 2 i 0 calc Uiso 0.077(7)
H2 H 0.5394(7) 0.7885(7) 0.0618(5) 1.000 2 i 0 calc Uiso 0.077(7)
C2 C 0.6569(8) 0.7676(7) -0.0405(5) 1.000 2 i 0 d Uani 0.051(2)
H3 H 0.5997(8) 0.7100(7) -0.0824(5) 1.000 2 i 0 calc Uiso 0.077(7)
H4 H 0.7421(8) 0.7424(7) -0.0516(5) 1.000 2 i 0 calc Uiso 0.077(7)
C3 C 0.6511(7) 0.8876(6) -0.0580(5) 1.000 2 i 0 d Uani 0.045(2)
H5 H 0.7232(7) 0.9403(6) -0.0287(5) 1.000 2 i 0 calc Uiso 0.077(7)
H6 H 0.5745(7) 0.9230(6) -0.0337(5) 1.000 2 i 0 calc Uiso 0.077(7)
C4 C 0.6519(8) 0.8759(7) -0.1576(5) 1.000 2 i 0 d Uani 0.055(2)
H7 H 0.7287(8) 0.8401(7) -0.1812(5) 1.000 2 i 0 calc Uiso 0.077(7)
H8 H 0.5804(8) 0.8219(7) -0.1864(5) 1.000 2 i 0 calc Uiso 0.077(7)
C5 C 0.6457(9) 0.9891(8) -0.1798(6) 1.000 2 i 0 d Uani 0.065(2)
H9 H 0.7203(9) 1.0409(8) -0.1541(6) 1.000 2 i 0 calc Uiso 0.077(7)
H10 H 0.5722(9) 1.0275(8) -0.1524(6) 1.000 2 i 0 calc Uiso 0.077(7)
C6 C 0.6373(9) 0.9789(8) -0.2796(6) 1.000 2 i 0 d Uani 0.063(2)
H11 H 0.7079(9) 0.9368(8) -0.3083(6) 1.000 2 i 0 calc Uiso 0.077(7)
H12 H 0.5595(9) 0.9323(8) -0.3051(6) 1.000 2 i 0 calc Uiso 0.077(7)
C7 C 0.6397(9) 1.0983(8) -0.2967(6) 1.000 2 i 0 d Uani 0.062(2)
H13 H 0.7217(9) 1.1403(8) -0.2763(6) 1.000 2 i 0 calc Uiso 0.077(7)
H14 H 0.5762(9) 1.1433(8) -0.2609(6) 1.000 2 i 0 calc Uiso 0.077(7)
C8 C 0.6168(8) 1.1001(7) -0.3913(5) 1.000 2 i 0 d Uani 0.051(2)
H15 H 0.6778(8) 1.0540(7) -0.4291(5) 1.000 2 i 0 calc Uiso 0.077(7)
H16 H 0.5323(8) 1.0649(7) -0.4120(5) 1.000 2 i 0 calc Uiso 0.077(7)
C9 C 0.6305(8) 1.2262(7) -0.3944(6) 1.000 2 i 0 d Uani 0.058(2)
H17 H 0.7175(8) 1.2574(7) -0.3778(6) 1.000 2 i 0 calc Uiso 0.077(7)
H18 H 0.5767(8) 1.2724(7) -0.3504(6) 1.000 2 i 0 calc Uiso 0.077(7)
O1 O -0.7302(3) 0.5194(3) 0.0850(2) 1.000 2 i 0 d Uani 0.0194(8)
O2 O -0.8160(3) 0.6024(3) 0.2159(2) 1.000 2 i 0 d Uani 0.0186(8)
O3 O -0.7355(3) 0.5142(3) 0.4163(2) 1.000 2 i 0 d Uani 0.0178(8)
O4 O -0.8268(3) 0.3860(3) 0.2928(2) 1.000 2 i 0 d Uani 0.0197(8)
O5 O -0.1896(3) 0.3927(3) 0.2812(2) 1.000 2 i 0 d Uani 0.0211(8)
O6 O -0.2758(3) 0.4661(4) 0.4129(2) 1.000 2 i 0 d Uani 0.0261(9)
O7 O -0.2680(3) 0.4769(4) 0.0854(2) 1.000 2 i 0 d Uani 0.0218(8)
O8 O -0.1817(3) 0.6033(3) 0.2111(2) 1.000 2 i 0 d Uani 0.0227(9)
C10 C -0.6178(5) 0.5161(4) 0.2117(3) 1.000 2 i 0 d Uani 0.0135(10)
C11 C -0.6211(5) 0.4780(4) 0.2882(3) 1.000 2 i 0 d Uani 0.0138(10)
C12 C -0.5077(5) 0.4562(4) 0.3253(3) 1.000 2 i 0 d Uani 0.0147(10)
H19 H -0.5099(5) 0.4321(4) 0.3767(3) 1.000 2 i 0 calc Uiso 0.006(6)
C13 C -0.3913(4) 0.4698(4) 0.2872(3) 1.000 2 i 0 d Uani 0.0129(10)
C14 C -0.3882(5) 0.5082(4) 0.2106(3) 1.000 2 i 0 d Uani 0.014(1)
C15 C -0.5013(5) 0.5285(4) 0.1735(3) 1.000 2 i 0 d Uani 0.0152(10)
H20 H -0.4993(5) 0.5512(4) 0.1214(3) 1.000 2 i 0 calc Uiso 0.006(6)
C16 C -0.7331(4) 0.5476(4) 0.1677(3) 1.000 2 i 0 d Uani 0.0124(10)
C17 C -0.7413(5) 0.4578(4) 0.3348(3) 1.000 2 i 0 d Uani 0.0131(10)
C18 C -0.2741(4) 0.4414(4) 0.3299(3) 1.000 2 i 0 d Uani 0.0128(10)
C19 C -0.2663(5) 0.5314(4) 0.1670(3) 1.000 2 i 0 d Uani 0.0135(10)
O9 O -0.0285(3) 0.2109(3) 0.2174(2) 1.000 2 i 0 d Uani 0.0185(8)
O10 O 0.0396(4) 0.3152(3) 0.1260(3) 1.000 2 i 0 d Uani 0.0281(10)
O11 O -0.1355(3) 0.2691(3) -0.0310(2) 1.000 2 i 0 d Uani 0.0200(8)
O12 O 0.0495(4) 0.2511(3) -0.0968(2) 1.000 2 i 0 d Uani 0.0236(9)
C20 C -0.0047(5) 0.1058(4) 0.0674(3) 1.000 2 i 0 d Uani 0.0121(10)
C21 C -0.0142(5) 0.1088(4) -0.0211(3) 1.000 2 i 0 d Uani 0.0156(10)
C22 C 0.0090(5) -0.0015(4) 0.0873(3) 1.000 2 i 0 d Uani 0.0137(10)
H21 H 0.0149(5) -0.0018(4) 0.1462(3) 1.000 2 i 0 calc Uiso 0.006(6)
C23 C 0.0025(5) 0.2210(4) 0.1406(3) 1.000 2 i 0 d Uani 0.0151(11)
C24 C -0.0350(5) 0.2196(4) -0.0488(3) 1.000 2 i 0 d Uani 0.0165(11)
O13 O 0.1280(3) 0.2926(3) 0.4763(2) 1.000 2 i 0 d Uani 0.0192(8)
O14 O -0.0586(4) 0.2442(3) 0.4042(3) 1.000 2 i 0 d Uani 0.0250(9)
O15 O 0.0023(4) -0.2137(3) 0.2807(2) 1.000 2 i 0 d Uani 0.0211(8)
O16 O 0.0530(5) -0.3077(3) 0.3798(3) 1.000 2 i 0 d Uani 0.0331(11)
C25 C 0.0117(5) 0.1111(4) 0.4803(3) 1.000 2 i 0 d Uani 0.0145(10)
C26 C 0.0078(4) -0.1064(4) 0.4321(3) 1.000 2 i 0 d Uani 0.0114(10)
C27 C 0.0178(5) 0.0040(4) 0.4146(3) 1.000 2 i 0 d Uani 0.0153(10)
H22 H 0.0289(5) 0.0065(4) 0.3567(3) 1.000 2 i 0 calc Uiso 0.006(6)
C28 C 0.0294(5) 0.2260(4) 0.4538(3) 1.000 2 i 0 d Uani 0.0137(10)
C29 C 0.0222(5) -0.2188(4) 0.3607(3) 1.000 2 i 0 d Uani 0.0156(11)
OW1 O 0.7180(5) 0.0929(5) 0.1824(4) 1.000 2 i 0 d Uani 0.0500(13)
OW2 O 0.6587(6) 0.2165(5) 0.0626(5) 1.000 2 i 0 d Uani 0.059(2)
OW3 O -0.2805(5) 0.1052(5) 0.3671(4) 1.000 2 i 0 d Uani 0.0478(13)
OW4 O 0.6564(6) 0.7845(8) 0.4626(6) 1.000 2 i 0 d Uani 0.090(2)
OW5 O 0.7207(7) 0.8485(6) 0.3044(4) 1.000 2 i 0 d Uani 0.064(2)
OH1 O 0.0033(3) 0.5063(3) 0.0827(2) 1.000 2 i 0 d Uani 0.0094(7)
OH2 O -0.0032(3) 0.4936(3) 0.4164(2) 1.000 2 i 0 d Uani 0.0095(7)
HN11 H 0.6988(79) 0.8278(72) 0.1729(25) 1.000 2 i 0 d Uiso 0.062(10)
HN12 H 0.7214(80) 0.9193(16) 0.1271(54) 1.000 2 i 0 d Uiso 0.062(10)
HN13 H 0.7918(34) 0.8119(68) 0.1098(54) 1.000 2 i 0 d Uiso 0.062(10)
HN21 H 0.6375(70) 1.3201(31) -0.4711(54) 1.000 2 i 0 d Uiso 0.062(10)
HN22 H 0.6434(67) 1.1926(56) -0.5186(43) 1.000 2 i 0 d Uiso 0.062(10)
HN23 H 0.5137(15) 1.2415(72) -0.4893(55) 1.000 2 i 0 d Uiso 0.062(10)
HW11 H 0.6887(98) 0.1364(79) 0.1574(65) 1.000 2 i 0 d Uiso 0.095(13)
HW12 H 0.7810(57) 0.1355(78) 0.2002(67) 1.000 2 i 0 d Uiso 0.095(13)
HW21 H 0.6716(103) 0.2877(15) 0.0739(71) 1.000 2 i 0 d Uiso 0.095(13)
HW22 H 0.6968(93) 0.2023(95) 0.0179(40) 1.000 2 i 0 d Uiso 0.095(13)
HW31 H -0.2173(56) 0.1482(76) 0.3828(68) 1.000 2 i 0 d Uiso 0.095(13)
HW32 H -0.3053(98) 0.1104(95) 0.3202(34) 1.000 2 i 0 d Uiso 0.095(13)
HW41 H 0.6339(78) 0.7307(68) 0.4835(72) 1.000 2 i 0 d Uiso 0.095(13)
HW42 H 0.7310(18) 0.7764(84) 0.4653(70) 1.000 2 i 0 d Uiso 0.095(13)
HW51 H 0.7154(107) 0.9188(21) 0.3248(67) 1.000 2 i 0 d Uiso 0.095(13)
HW52 H 0.7187(108) 0.7782(21) 0.2991(72) 1.000 2 i 0 d Uiso 0.095(13)
H61 H -0.0101(46) 0.4765(40) 0.1290(21) 1.000 2 i 0 d Uiso 0.005(8)
H71 H 0.0131(46) 0.5322(38) 0.3750(23) 1.000 2 i 0 d Uiso 0.005(8)
loop_
_atom_type_symbol
Cu
N
C
H
O
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Cu1 O6 1_655 . 2_566 86.1(2) no
O3 Cu1 OH2 1_655 . 2_566 169.70(14) no
O6 Cu1 OH2 2_566 . 2_566 95.77(14) no
O3 Cu1 OH2 1_655 . . 92.82(14) no
O6 Cu1 OH2 2_566 . . 168.1(2) no
OH2 Cu1 OH2 2_566 . . 83.29(14) no
O3 Cu1 O13 1_655 . . 100.01(14) no
O6 Cu1 O13 2_566 . . 96.5(2) no
OH2 Cu1 O13 2_566 . . 89.86(13) no
OH2 Cu1 O13 . . . 95.31(13) no
O3 Cu1 Cu1 1_655 . 2_566 133.40(11) no
O6 Cu1 Cu1 2_566 . 2_566 136.55(11) no
OH2 Cu1 Cu1 2_566 . 2_566 41.98(9) no
OH2 Cu1 Cu1 . . 2_566 41.31(9) no
O13 Cu1 Cu1 . . 2_566 93.48(10) no
O1 Cu2 OH1 2_465 . . 166.98(15) no
O1 Cu2 O7 2_465 . . 88.70(15) no
OH1 Cu2 O7 . . . 95.08(14) no
O1 Cu2 OH1 2_465 . 2_565 92.66(14) no
OH1 Cu2 OH1 . . 2_565 82.14(14) no
O7 Cu2 OH1 . . 2_565 172.98(15) no
O1 Cu2 O11 2_465 . . 99.24(15) no
OH1 Cu2 O11 . . . 93.17(13) no
O7 Cu2 O11 . . . 90.80(15) no
OH1 Cu2 O11 2_565 . . 95.78(13) no
O1 Cu2 Cu2 2_465 . 2_565 132.22(11) no
OH1 Cu2 Cu2 . . 2_565 41.47(9) no
O7 Cu2 Cu2 . . 2_565 136.20(11) no
OH1 Cu2 Cu2 2_565 . 2_565 40.67(9) no
O11 Cu2 Cu2 . . 2_565 95.95(9) no
OH2 Cu3 O9 . . . 175.71(14) no
OH2 Cu3 O4 . . 1_655 90.70(14) no
O9 Cu3 O4 . . 1_655 91.87(15) no
OH2 Cu3 O5 . . . 90.90(14) no
O9 Cu3 O5 . . . 89.17(15) no
O4 Cu3 O5 1_655 . . 142.3(2) no
OH2 Cu3 O14 . . . 87.83(14) no
O9 Cu3 O14 . . . 87.95(15) no
O4 Cu3 O14 1_655 . . 116.4(2) no
O5 Cu3 O14 . . . 101.3(2) no
OH2 Cu3 H71 . . . 26.4(5) no
O9 Cu3 H71 . . . 157.8(5) no
O4 Cu3 H71 1_655 . . 79.7(13) no
O5 Cu3 H71 . . . 85.3(14) no
O14 Cu3 H71 . . . 114.2(5) no
OH1 Cu4 O15 . . 1_565 174.49(15) no
OH1 Cu4 O2 . . 1_655 88.11(14) no
O15 Cu4 O2 1_565 . 1_655 96.4(2) no
OH1 Cu4 O8 . . . 92.01(14) no
O15 Cu4 O8 1_565 . . 86.7(2) no
O2 Cu4 O8 1_655 . . 138.8(2) no
OH1 Cu4 O12 . . 2_565 87.75(14) no
O15 Cu4 O12 1_565 . 2_565 86.94(15) no
O2 Cu4 O12 1_655 . 2_565 129.56(15) no
O8 Cu4 O12 . . 2_565 91.6(2) no
OH1 Cu4 H61 . . . 27.3(4) no
O15 Cu4 H61 1_565 . . 156.6(5) no
O2 Cu4 H61 1_655 . . 81.8(15) no
O8 Cu4 H61 . . . 79.8(14) no
O12 Cu4 H61 2_565 . . 112.3(8) no
C1 N1 HN11 . . . 111.1(54) no
C1 N1 HN12 . . . 118.5(54) no
HN11 N1 HN12 . . . 107.7(72) no
C1 N1 HN13 . . . 107.8(53) no
HN11 N1 HN13 . . . 101.4(72) no
HN12 N1 HN13 . . . 108.9(73) no
C9 N2 HN21 . . . 98.0(53) no
C9 N2 HN22 . . . 102.6(55) no
HN21 N2 HN22 . . . 109.7(74) no
C9 N2 HN23 . . . 110.0(55) no
HN21 N2 HN23 . . . 115.0(74) no
HN22 N2 HN23 . . . 118.8(75) no
C2 C1 N1 . . . 113.1(6) no
C2 C1 H1 . . . 109.0(4) no
N1 C1 H1 . . . 109.0(4) no
C2 C1 H2 . . . 109.0(4) no
N1 C1 H2 . . . 109.0(4) no
H1 C1 H2 . . . 107.80 no
C1 C2 C3 . . . 115.8(6) no
C1 C2 H3 . . . 108.3(4) no
C3 C2 H3 . . . 108.3(4) no
C1 C2 H4 . . . 108.3(4) no
C3 C2 H4 . . . 108.3(4) no
H3 C2 H4 . . . 107.40 no
C2 C3 C4 . . . 111.3(6) no
C2 C3 H5 . . . 109.4(4) no
C4 C3 H5 . . . 109.4(4) no
C2 C3 H6 . . . 109.4(4) no
C4 C3 H6 . . . 109.4(4) no
H5 C3 H6 . . . 108.00 no
C5 C4 C3 . . . 114.3(7) no
C5 C4 H7 . . . 108.7(5) no
C3 C4 H7 . . . 108.7(4) no
C5 C4 H8 . . . 108.7(5) no
C3 C4 H8 . . . 108.7(4) no
H7 C4 H8 . . . 107.60 no
C4 C5 C6 . . . 115.4(8) no
C4 C5 H9 . . . 108.4(5) no
C6 C5 H9 . . . 108.4(5) no
C4 C5 H10 . . . 108.4(5) no
C6 C5 H10 . . . 108.4(5) no
H9 C5 H10 . . . 107.50 no
C7 C6 C5 . . . 112.1(8) no
C7 C6 H11 . . . 109.2(5) no
C5 C6 H11 . . . 109.2(5) no
C7 C6 H12 . . . 109.2(5) no
C5 C6 H12 . . . 109.2(5) no
H11 C6 H12 . . . 107.90 no
C6 C7 C8 . . . 117.1(7) no
C6 C7 H13 . . . 108.0(5) no
C8 C7 H13 . . . 108.0(5) no
C6 C7 H14 . . . 108.0(5) no
C8 C7 H14 . . . 108.0(5) no
H13 C7 H14 . . . 107.30 no
C9 C8 C7 . . . 108.3(7) no
C9 C8 H15 . . . 110.0(5) no
C7 C8 H15 . . . 110.0(5) no
C9 C8 H16 . . . 110.0(4) no
C7 C8 H16 . . . 110.0(5) no
H15 C8 H16 . . . 108.40 no
C8 C9 N2 . . . 115.6(6) no
C8 C9 H17 . . . 108.4(4) no
N2 C9 H17 . . . 108.4(4) no
C8 C9 H18 . . . 108.4(5) no
N2 C9 H18 . . . 108.4(4) no
H17 C9 H18 . . . 107.40 no
C16 O1 Cu2 . . 2_465 128.5(3) no
C16 O2 Cu4 . . 1_455 130.9(3) no
C17 O3 Cu1 . . 1_455 124.5(3) no
C17 O4 Cu3 . . 1_455 133.1(3) no
C18 O5 Cu3 . . . 129.4(3) no
C18 O6 Cu1 . . 2_566 130.4(3) no
C19 O7 Cu2 . . . 130.2(3) no
C19 O8 Cu4 . . . 131.9(3) no
C15 C10 C11 . . . 118.8(5) no
C15 C10 C16 . . . 117.1(4) no
C11 C10 C16 . . . 124.1(4) no
C10 C11 C12 . . . 119.2(4) no
C10 C11 C17 . . . 124.1(4) no
C12 C11 C17 . . . 116.7(4) no
C13 C12 C11 . . . 121.8(5) no
C13 C12 H19 . . . 119.1(3) no
C11 C12 H19 . . . 119.1(3) no
C12 C13 C14 . . . 118.9(4) no
C12 C13 C18 . . . 118.4(4) no
C14 C13 C18 . . . 122.7(4) no
C15 C14 C13 . . . 119.1(4) no
C15 C14 C19 . . . 118.0(4) no
C13 C14 C19 . . . 122.9(4) no
C14 C15 C10 . . . 122.2(5) no
C14 C15 H20 . . . 118.9(3) no
C10 C15 H20 . . . 118.9(3) no
O1 C16 O2 . . . 127.7(5) no
O1 C16 C10 . . . 113.8(4) no
O2 C16 C10 . . . 118.4(4) no
O4 C17 O3 . . . 128.5(5) no
O4 C17 C11 . . . 118.6(4) no
O3 C17 C11 . . . 112.7(4) no
O5 C18 O6 . . . 127.2(5) no
O5 C18 C13 . . . 118.2(4) no
O6 C18 C13 . . . 114.5(4) no
O8 C19 O7 . . . 127.9(5) no
O8 C19 C14 . . . 119.1(4) no
O7 C19 C14 . . . 112.9(4) no
C23 O9 Cu3 . . . 116.7(3) no
C24 O11 Cu2 . . . 120.9(3) no
C24 O12 Cu4 . . 2_565 117.9(3) no
C22 C20 C21 . . . 120.4(4) no
C22 C20 C23 . . . 119.6(4) no
C21 C20 C23 . . . 119.7(4) no
C22 C21 C20 2 . . 118.1(5) no
C22 C21 C24 2 . . 117.8(4) no
C20 C21 C24 . . . 124.1(4) no
C20 C22 C21 . . 2 121.5(5) no
C20 C22 H21 . . . 119.3(3) no
C21 C22 H21 2 . . 119.3(3) no
O10 C23 O9 . . . 124.3(5) no
O10 C23 C20 . . . 120.2(5) no
O9 C23 C20 . . . 115.5(4) no
O11 C24 O12 . . . 123.6(5) no
O11 C24 C21 . . . 119.8(5) no
O12 C24 C21 . . . 116.3(5) no
C28 O13 Cu1 . . . 123.8(3) no
C28 O14 Cu3 . . . 119.1(3) no
C29 O15 Cu4 . . 1_545 118.9(3) no
C27 C25 C26 . . 2_556 118.4(4) no
C27 C25 C28 . . . 117.7(4) no
C26 C25 C28 2_556 . . 123.9(4) no
C27 C26 C25 . . 2_556 119.2(4) no
C27 C26 C29 . . . 120.8(4) no
C25 C26 C29 2_556 . . 120.0(4) no
C26 C27 C25 . . . 122.5(5) no
C26 C27 H22 . . . 118.8(3) no
C25 C27 H22 . . . 118.8(3) no
O13 C28 O14 . . . 124.1(4) no
O13 C28 C25 . . . 120.2(4) no
O14 C28 C25 . . . 115.7(4) no
O16 C29 O15 . . . 124.2(5) no
O16 C29 C26 . . . 119.6(5) no
O15 C29 C26 . . . 116.2(4) no
HW11 OW1 HW12 . . . 95.2(100) no
HW21 OW2 HW22 . . . 95.3(98) no
HW31 OW3 HW32 . . . 109.8(100) no
HW41 OW4 HW42 . . . 96.2(16) no
HW51 OW5 HW52 . . . 162.(10) no
Cu4 OH1 Cu2 . . . 119.6(2) no
Cu4 OH1 Cu2 . . 2_565 111.3(2) no
Cu2 OH1 Cu2 . . 2_565 97.86(14) no
Cu4 OH1 H61 . . . 74.0(31) no
Cu2 OH1 H61 . . . 114.2(32) no
Cu2 OH1 H61 2_565 . . 139.9(32) no
Cu3 OH2 Cu1 . . 2_566 117.3(2) no
Cu3 OH2 Cu1 . . . 113.6(2) no
Cu1 OH2 Cu1 2_566 . . 96.71(14) no
Cu3 OH2 H71 . . . 81.9(31) no
Cu1 OH2 H71 2_566 . . 131.8(31) no
Cu1 OH2 H71 . . . 116.3(32) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O3 . 1_655 1.931(3) no
Cu1 O6 . 2_566 1.934(4) no
Cu1 OH2 . 2_566 1.943(3) no
Cu1 OH2 . . 1.968(3) no
Cu1 O13 . . 2.291(4) no
Cu1 Cu1 . 2_566 2.9227(12) no
Cu2 O1 . 2_465 1.914(3) no
Cu2 OH1 . . 1.940(3) no
Cu2 O7 . . 1.946(4) no
Cu2 OH1 . 2_565 1.971(3) no
Cu2 O11 . . 2.317(4) no
Cu2 Cu2 . 2_565 2.9489(13) no
Cu3 OH2 . . 1.928(3) no
Cu3 O9 . . 1.935(3) no
Cu3 O4 . 1_655 2.027(4) no
Cu3 O5 . . 2.037(4) no
Cu3 O14 . . 2.211(4) no
Cu3 H71 . . 2.01(5) no
Cu4 OH1 . . 1.923(3) no
Cu4 O15 . 1_565 1.925(3) no
Cu4 O2 . 1_655 2.042(3) no
Cu4 O8 . . 2.090(4) no
Cu4 O12 . 2_565 2.209(4) no
Cu4 H61 . . 1.89(5) no
N1 C1 . . 1.497(10) no
N1 HN11 . . 0.899(10) no
N1 HN12 . . 0.90(1) no
N1 HN13 . . 0.90(1) no
N2 C9 . . 1.484(11) no
N2 HN21 . . 0.903(10) no
N2 HN22 . . 0.90(1) no
N2 HN23 . . 0.90(1) no
C1 C2 . . 1.485(11) no
C1 H1 . . 0.9700 no
C1 H2 . . 0.9700 no
C2 C3 . . 1.505(10) no
C2 H3 . . 0.9700 no
C2 H4 . . 0.9700 no
C3 C4 . . 1.539(11) no
C3 H5 . . 0.9700 no
C3 H6 . . 0.9700 no
C4 C5 . . 1.461(11) no
C4 H7 . . 0.9700 no
C4 H8 . . 0.9700 no
C5 C6 . . 1.546(12) no
C5 H9 . . 0.9700 no
C5 H10 . . 0.9700 no
C6 C7 . . 1.488(12) no
C6 H11 . . 0.9700 no
C6 H12 . . 0.9700 no
C7 C8 . . 1.515(11) no
C7 H13 . . 0.9700 no
C7 H14 . . 0.9700 no
C8 C9 . . 1.482(11) no
C8 H15 . . 0.9700 no
C8 H16 . . 0.9700 no
C9 H17 . . 0.9700 no
C9 H18 . . 0.9700 no
O1 C16 . . 1.255(6) no
O1 Cu2 . 2_465 1.914(3) no
O2 C16 . . 1.257(6) no
O2 Cu4 . 1_455 2.042(3) no
O3 C17 . . 1.270(6) no
O3 Cu1 . 1_455 1.931(3) no
O4 C17 . . 1.236(6) no
O4 Cu3 . 1_455 2.027(4) no
O5 C18 . . 1.248(6) no
O6 C18 . . 1.261(6) no
O6 Cu1 . 2_566 1.934(4) no
O7 C19 . . 1.267(6) no
O8 C19 . . 1.242(6) no
C10 C15 . . 1.394(7) no
C10 C11 . . 1.397(7) no
C10 C16 . . 1.512(7) no
C11 C12 . . 1.397(7) no
C11 C17 . . 1.512(7) no
C12 C13 . . 1.395(7) no
C12 H19 . . 0.9300 no
C13 C14 . . 1.400(7) no
C13 C18 . . 1.503(7) no
C14 C15 . . 1.389(7) no
C14 C19 . . 1.511(7) no
C15 H20 . . 0.9300 no
O9 C23 . . 1.294(6) no
O10 C23 . . 1.222(6) no
O11 C24 . . 1.243(6) no
O12 C24 . . 1.277(6) no
O12 Cu4 . 2_565 2.209(4) no
C20 C22 . . 1.389(7) no
C20 C21 . . 1.408(7) no
C20 C23 . . 1.505(6) no
C21 C22 . 2 1.395(7) no
C21 C24 . . 1.502(7) no
C22 C21 . 2 1.395(7) no
C22 H21 . . 0.9300 no
O13 C28 . . 1.241(6) no
O14 C28 . . 1.275(6) no
O15 C29 . . 1.293(6) no
O15 Cu4 . 1_545 1.925(3) no
O16 C29 . . 1.221(6) no
C25 C27 . . 1.390(7) no
C25 C26 . 2_556 1.415(7) no
C25 C28 . . 1.510(7) no
C26 C27 . . 1.387(7) no
C26 C25 . 2_556 1.415(7) no
C26 C29 . . 1.492(7) no
C27 H22 . . 0.9300 no
OW1 HW11 . . 0.799(10) no
OW1 HW12 . . 0.80(1) no
OW2 HW21 . . 0.801(10) no
OW2 HW22 . . 0.799(10) no
OW3 HW31 . . 0.800(11) no
OW3 HW32 . . 0.80(1) no
OW4 HW41 . . 0.807(10) no
OW4 HW42 . . 0.802(10) no
OW5 HW51 . . 0.80(1) no
OW5 HW52 . . 0.799(10) no
OH1 Cu2 . 2_565 1.971(3) no
OH1 H61 . . 0.90(1) no
OH2 Cu1 . 2_566 1.943(3) no
OH2 H71 . . 0.902(10) no
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-12-11T12:09:16+02:00
;
 Corrected the '_atom_site_attached_hydrogens' data item values by setting
 them all to '0' after consulting the original publication. Prior to this
 change the 'OH1' and 'OH2' atom sites were incorrectly marked as having 1 and
 2 attached hydrogen atoms respectively.
;
