#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569663.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_1569663
loop_
_publ_author_name
'Gaskin, Gabrielle J.'
'LaDuca, Robert L.'
_publ_section_title
;
 Poly[[[μ3-3-(2-carboxylatophenyl)propionato][μ2-N,N′-(ethane-1,2-diyl)bis(pyridine-4-carboxamide)]copper(II)]
 monohydrate], a layered coordination polymer with (4,4) topology
;
_journal_coeditor_code           BH4076
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x230679
_journal_paper_doi               10.1107/S241431462300679X
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Cu (C10 H8 O4) (C14 H14 N4 O2)], H2 O'
_chemical_formula_moiety         'C24 H22 Cu N4 O6, H2 O'
_chemical_formula_sum            'C24 H24 Cu N4 O7'
_chemical_formula_weight         544.01
_chemical_name_systematic
'Poly[[[μ₃-3-(2-carboxylatophenyl)propionato][μ₂-N,N'-(ethane-1,2-diyl)bis(pyridine-4-carboxamide)]copper(II)] monohydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                97.3000(10)
_cell_angle_beta                 94.0450(10)
_cell_angle_gamma                114.1490(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1138(8)
_cell_length_b                   9.4045(8)
_cell_length_c                   14.4758(13)
_cell_measurement_reflns_used    6936
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.41
_cell_volume                     1112.63(17)
_computing_cell_refinement
;
SAINT v8.34a (Bruker, 2013)
;
_computing_data_collection
;
COSMO v1.61 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT v8.34a (Bruker, 2013)
;
_computing_molecular_graphics
;
CrystalMaker X (Palmer, 2020)
;
_computing_publication_material
;
Olex2 1.3-ac4 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18015
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_min         1.431
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0386
_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=1/[σ²(Fo²)+(0.0352P)²+0.9143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                3323
_reflns_number_total             4077
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bh4076.cif
_cod_data_source_block           I
_cod_database_code               1569663
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.901
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.86606(4) 0.03522(4) 0.42367(2) 0.01990(12) Uani d 1 . .
O O1 0.7782(2) 0.1460(2) 0.34432(13) 0.0228(4) Uani d 1 . .
O O2 0.9787(2) 0.3862(2) 0.39173(14) 0.0293(5) Uani d 1 . .
O O3 0.6356(2) 0.7371(2) 0.38655(14) 0.0266(5) Uani d 1 . .
O O4 0.8764(2) 0.8502(2) 0.47353(12) 0.0184(4) Uani d 1 . .
O O5 0.6664(3) 0.3509(3) 0.83105(16) 0.0496(7) Uani d 1 . .
O O6 0.1264(3) -0.1854(3) 1.01159(17) 0.0508(7) Uani d 1 . .
N N1 0.7650(3) 0.0919(3) 0.53328(16) 0.0192(5) Uani d 1 . .
N N2 0.4476(3) 0.1163(3) 0.80295(17) 0.0337(7) Uani d 1 . .
H H2A 0.402136 0.029931 0.760226 0.040 Uiso calc 0.5 A 1
H H2B 0.386529 0.023682 0.768121 0.040 Uiso calc 0.5 B 2
N N4 -0.0154(3) 0.0023(3) 1.31488(15) 0.0192(5) Uani d 1 . .
C C1 0.7449(3) 0.7266(3) 0.43646(18) 0.0179(6) Uani d 1 . .
C C2 0.7338(3) 0.5698(3) 0.45840(19) 0.0209(6) Uani d 1 . .
H H2C 0.706902 0.561637 0.523154 0.025 Uiso calc 1 . .
H H2D 0.841825 0.568788 0.456932 0.025 Uiso calc 1 . .
C C3 0.6088(3) 0.4244(3) 0.39172(19) 0.0234(6) Uani d 1 . .
H H3A 0.597505 0.328278 0.417405 0.028 Uiso calc 1 . .
H H3B 0.502207 0.429417 0.388582 0.028 Uiso calc 1 . .
C C4 0.6538(3) 0.4107(3) 0.29341(19) 0.0212(6) Uani d 1 . .
C C5 0.5820(4) 0.4578(3) 0.2218(2) 0.0283(7) Uani d 1 . .
H H5 0.501563 0.494530 0.234762 0.034 Uiso calc 1 . .
C C6 0.6262(4) 0.4517(4) 0.1325(2) 0.0329(8) Uani d 1 . .
H H6 0.574460 0.482262 0.084503 0.039 Uiso calc 1 . .
C C7 0.7452(4) 0.4016(4) 0.1125(2) 0.0345(8) Uani d 1 . .
H H7 0.777813 0.400657 0.051600 0.041 Uiso calc 1 . .
C C8 0.8165(4) 0.3526(3) 0.1821(2) 0.0284(7) Uani d 1 . .
H H8 0.897859 0.317403 0.168642 0.034 Uiso calc 1 . .
C C9 0.7700(3) 0.3546(3) 0.27152(19) 0.0214(6) Uani d 1 . .
C C10 0.8508(3) 0.2954(3) 0.34283(19) 0.0213(6) Uani d 1 . .
C C11 0.8071(4) 0.2444(3) 0.5709(2) 0.0241(6) Uani d 1 . .
H H11 0.879640 0.325033 0.541595 0.029 Uiso calc 1 . .
C C12 0.7493(4) 0.2880(3) 0.6497(2) 0.0258(7) Uani d 1 . .
H H12 0.782433 0.396716 0.674135 0.031 Uiso calc 1 . .
C C13 0.6430(3) 0.1733(3) 0.69311(19) 0.0229(6) Uani d 1 . .
C C14 0.5999(3) 0.0165(4) 0.6550(2) 0.0257(7) Uani d 1 . .
H H14 0.528086 -0.066012 0.683360 0.031 Uiso calc 1 . .
C C15 0.6620(3) -0.0186(3) 0.5757(2) 0.0246(7) Uani d 1 . .
H H15 0.629962 -0.126675 0.549909 0.030 Uiso calc 1 . .
C C16 0.5861(4) 0.2215(4) 0.7822(2) 0.0294(7) Uani d 1 . .
C C17A 0.3515(11) 0.1133(11) 0.8843(7) 0.023(2) Uani d 0.5 C 1
H H17A 0.354723 0.219492 0.903713 0.028 Uiso calc 0.5 C 1
H H17B 0.236819 0.037467 0.864359 0.028 Uiso calc 0.5 C 1
C C18A 0.4206(8) 0.0660(8) 0.9653(4) 0.0310(15) Uani d 0.5 C 1
H H18A 0.408005 -0.043997 0.947555 0.037 Uiso calc 0.5 C 1
H H18B 0.537985 0.135696 0.981143 0.037 Uiso calc 0.5 C 1
N N3A 0.3389(7) 0.0770(6) 1.0475(4) 0.0291(12) Uani d 0.5 C 1
H H3AA 0.384594 0.160658 1.092118 0.035 Uiso calc 0.5 C 1
C C17B 0.4120(11) 0.1782(10) 0.8929(7) 0.022(2) Uani d 0.5 C 2
H H17C 0.372090 0.260031 0.885677 0.026 Uiso calc 0.5 C 2
H H17D 0.508849 0.223066 0.941254 0.026 Uiso calc 0.5 C 2
C C18B 0.2807(8) 0.0313(7) 0.9173(4) 0.0205(13) Uani d 0.5 C 2
H H18C 0.183417 -0.006668 0.869700 0.025 Uiso calc 0.5 C 2
H H18D 0.319387 -0.053069 0.915379 0.025 Uiso calc 0.5 C 2
N N3B 0.2361(7) 0.0618(6) 1.0108(3) 0.0214(11) Uani d 0.5 C 2
H H3BA 0.249314 0.157652 1.034990 0.026 Uiso calc 0.5 C 2
C C19 0.1776(5) -0.0527(4) 1.0571(2) 0.0455(10) Uani d 1 . .
C C20 0.1198(4) -0.0256(4) 1.1499(2) 0.0271(7) Uani d 1 . .
C C21 0.1590(4) 0.1213(4) 1.2039(2) 0.0307(7) Uani d 1 . .
H H21 0.232813 0.214883 1.185214 0.037 Uiso calc 1 . .
C C22 0.0903(4) 0.1301(3) 1.28488(19) 0.0238(7) Uani d 1 . .
H H22 0.118846 0.231415 1.321265 0.029 Uiso calc 1 . .
C C23 -0.0487(4) -0.1394(3) 1.2646(2) 0.0239(6) Uani d 1 . .
H H23 -0.119759 -0.231360 1.286046 0.029 Uiso calc 1 . .
C C24 0.0158(4) -0.1577(4) 1.1828(2) 0.0270(7) Uani d 1 . .
H H24 -0.011059 -0.260576 1.149137 0.032 Uiso calc 1 . .
O O1W 0.7821(3) 0.6433(3) 0.94803(19) 0.0512(7) Uani d 1 . .
H H1WA 0.755433 0.552414 0.912263 0.077 Uiso d 1 . .
H H1WB 0.886751 0.680825 0.962743 0.077 Uiso 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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -2.00 0.0720
1.00 1.00 2.00 0.0300
2.00 0.00 -1.00 0.0820
-2.00 0.00 1.00 0.0550
2.00 0.00 1.00 0.0610
-2.00 0.00 -1.00 0.0720
-2.00 1.00 2.00 0.0550
2.00 -1.00 -1.00 0.0810
-2.00 1.00 1.00 0.0580
1.00 0.00 2.00 0.0320
-2.00 1.00 0.00 0.0590
2.00 -1.00 1.00 0.0620
2.00 -1.00 2.00 0.0510
1.00 -1.00 -2.00 0.0640
-1.00 1.00 1.00 0.0550
-1.00 1.00 -1.00 0.0520
1.00 -1.00 1.00 0.0480
0.00 0.00 1.00 0.0340
0.00 0.00 -1.00 0.0740
1.00 -2.00 2.00 0.0500
0.00 1.00 -2.00 0.0380
0.00 1.00 -1.00 0.0320
0.00 -2.00 1.00 0.0580
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
O1 Cu1 O4 . 1_545 156.66(8) y
O1 Cu1 O4 . 2_766 126.81(7) y
O1 Cu1 N1 . . 91.16(8) y
O1 Cu1 N4 . 1_654 86.83(8) y
O4 Cu1 O4 1_545 2_766 76.33(8) y
O4 Cu1 N1 1_545 . 92.95(8) y
O4 Cu1 N4 1_545 1_654 91.12(8) y
N1 Cu1 O4 . 2_766 87.84(8) y
N1 Cu1 N4 . 1_654 173.98(9) y
N4 Cu1 O4 1_654 2_766 88.83(8) y
C10 O1 Cu1 . . 123.27(18) ?
Cu1 O4 Cu1 1_565 2_766 103.67(7) ?
C1 O4 Cu1 . 2_766 149.19(17) ?
C1 O4 Cu1 . 1_565 107.15(16) ?
C11 N1 Cu1 . . 121.00(18) ?
C15 N1 Cu1 . . 121.71(19) ?
C15 N1 C11 . . 117.2(2) ?
C16 N2 H2A . . 113.1 ?
C16 N2 H2B . . 125.2 ?
C16 N2 C17A . . 133.7(4) ?
C16 N2 C17B . . 109.7(4) ?
C17A N2 H2A . . 113.1 ?
C17B N2 H2B . . 125.2 ?
C22 N4 Cu1 . 1_456 118.58(18) ?
C23 N4 Cu1 . 1_456 123.67(19) ?
C23 N4 C22 . . 117.4(2) ?
O3 C1 O4 . . 121.8(3) ?
O3 C1 C2 . . 122.2(3) ?
O4 C1 C2 . . 116.0(2) ?
C1 C2 H2C . . 108.5 ?
C1 C2 H2D . . 108.5 ?
C1 C2 C3 . . 114.9(2) ?
H2C C2 H2D . . 107.5 ?
C3 C2 H2C . . 108.5 ?
C3 C2 H2D . . 108.5 ?
C2 C3 H3A . . 109.0 ?
C2 C3 H3B . . 109.0 ?
H3A C3 H3B . . 107.8 ?
C4 C3 C2 . . 113.0(2) ?
C4 C3 H3A . . 109.0 ?
C4 C3 H3B . . 109.0 ?
C5 C4 C3 . . 120.3(3) ?
C5 C4 C9 . . 118.0(3) ?
C9 C4 C3 . . 121.7(2) ?
C4 C5 H5 . . 119.5 ?
C6 C5 C4 . . 121.1(3) ?
C6 C5 H5 . . 119.5 ?
C5 C6 H6 . . 119.8 ?
C7 C6 C5 . . 120.5(3) ?
C7 C6 H6 . . 119.8 ?
C6 C7 H7 . . 120.3 ?
C6 C7 C8 . . 119.4(3) ?
C8 C7 H7 . . 120.3 ?
C7 C8 H8 . . 119.7 ?
C7 C8 C9 . . 120.6(3) ?
C9 C8 H8 . . 119.7 ?
C4 C9 C10 . . 122.3(2) ?
C8 C9 C4 . . 120.5(3) ?
C8 C9 C10 . . 117.2(3) ?
O1 C10 C9 . . 114.9(2) ?
O2 C10 O1 . . 124.7(3) ?
O2 C10 C9 . . 120.3(2) ?
N1 C11 H11 . . 118.6 ?
N1 C11 C12 . . 122.8(3) ?
C12 C11 H11 . . 118.6 ?
C11 C12 H12 . . 120.1 ?
C11 C12 C13 . . 119.8(3) ?
C13 C12 H12 . . 120.1 ?
C12 C13 C14 . . 117.7(3) ?
C12 C13 C16 . . 119.6(3) ?
C14 C13 C16 . . 122.6(3) ?
C13 C14 H14 . . 120.3 ?
C15 C14 C13 . . 119.5(3) ?
C15 C14 H14 . . 120.3 ?
N1 C15 C14 . . 123.1(3) ?
N1 C15 H15 . . 118.4 ?
C14 C15 H15 . . 118.4 ?
O5 C16 N2 . . 123.6(3) ?
O5 C16 C13 . . 120.2(3) ?
N2 C16 C13 . . 116.3(3) ?
N2 C17A H17A . . 109.6 ?
N2 C17A H17B . . 109.6 ?
H17A C17A H17B . . 108.1 ?
C18A C17A N2 . . 110.2(7) ?
C18A C17A H17A . . 109.6 ?
C18A C17A H17B . . 109.6 ?
C17A C18A H18A . . 109.5 ?
C17A C18A H18B . . 109.5 ?
H18A C18A H18B . . 108.0 ?
N3A C18A C17A . . 110.9(6) ?
N3A C18A H18A . . 109.5 ?
N3A C18A H18B . . 109.5 ?
C18A N3A H3AA . . 119.5 ?
C18A N3A C19 . . 121.1(5) ?
C19 N3A H3AA . . 119.5 ?
N2 C17B H17C . . 111.4 ?
N2 C17B H17D . . 111.4 ?
N2 C17B C18B . . 102.1(5) ?
H17C C17B H17D . . 109.2 ?
C18B C17B H17C . . 111.4 ?
C18B C17B H17D . . 111.4 ?
C17B C18B H18C . . 109.2 ?
C17B C18B H18D . . 109.2 ?
H18C C18B H18D . . 107.9 ?
N3B C18B C17B . . 111.9(6) ?
N3B C18B H18C . . 109.2 ?
N3B C18B H18D . . 109.2 ?
C18B N3B H3BA . . 120.3 ?
C19 N3B C18B . . 119.5(4) ?
C19 N3B H3BA . . 120.3 ?
O6 C19 N3A . . 122.6(3) ?
O6 C19 N3B . . 116.0(4) ?
O6 C19 C20 . . 120.3(3) ?
N3B C19 C20 . . 119.9(3) ?
C20 C19 N3A . . 113.0(3) ?
C21 C20 C19 . . 125.3(3) ?
C24 C20 C19 . . 117.3(3) ?
C24 C20 C21 . . 117.4(3) ?
C20 C21 H21 . . 120.3 ?
C22 C21 C20 . . 119.5(3) ?
C22 C21 H21 . . 120.3 ?
N4 C22 C21 . . 123.1(3) ?
N4 C22 H22 . . 118.4 ?
C21 C22 H22 . . 118.4 ?
N4 C23 H23 . . 118.6 ?
N4 C23 C24 . . 122.8(3) ?
C24 C23 H23 . . 118.6 ?
C20 C24 H24 . . 120.1 ?
C23 C24 C20 . . 119.8(3) ?
C23 C24 H24 . . 120.1 ?
H1WA O1W H1WB . . 104.5 ?
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 O1 . 1.9754(18) y
Cu1 O4 2_766 2.4322(19) y
Cu1 O4 1_545 2.0007(18) y
Cu1 N1 . 2.010(2) y
Cu1 N4 1_654 2.033(2) y
O1 C10 . 1.289(3) ?
O2 C10 . 1.227(3) ?
O3 C1 . 1.234(3) ?
O4 C1 . 1.298(3) ?
O5 C16 . 1.223(4) ?
O6 C19 . 1.217(4) ?
N1 C11 . 1.350(3) ?
N1 C15 . 1.336(3) ?
N2 H2A . 0.8800 ?
N2 H2B . 0.8800 ?
N2 C16 . 1.331(4) ?
N2 C17A . 1.512(10) ?
N2 C17B . 1.470(10) ?
N4 C22 . 1.343(4) ?
N4 C23 . 1.338(4) ?
C1 C2 . 1.512(4) ?
C2 H2C . 0.9900 ?
C2 H2D . 0.9900 ?
C2 C3 . 1.528(4) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.513(4) ?
C4 C5 . 1.399(4) ?
C4 C9 . 1.400(4) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.382(4) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.382(4) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.386(4) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.390(4) ?
C9 C10 . 1.515(4) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.375(4) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.378(4) ?
C13 C14 . 1.386(4) ?
C13 C16 . 1.508(4) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.377(4) ?
C15 H15 . 0.9500 ?
C17A H17A . 0.9900 ?
C17A H17B . 0.9900 ?
C17A C18A . 1.493(11) ?
C18A H18A . 0.9900 ?
C18A H18B . 0.9900 ?
C18A N3A . 1.462(7) ?
N3A H3AA . 0.8800 ?
N3A C19 . 1.507(7) ?
C17B H17C . 0.9900 ?
C17B H17D . 0.9900 ?
C17B C18B . 1.515(8) ?
C18B H18C . 0.9900 ?
C18B H18D . 0.9900 ?
C18B N3B . 1.467(7) ?
N3B H3BA . 0.8800 ?
N3B C19 . 1.288(6) ?
C19 C20 . 1.506(4) ?
C20 C21 . 1.389(4) ?
C20 C24 . 1.386(4) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.376(4) ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
C23 C24 . 1.381(4) ?
C24 H24 . 0.9500 ?
O1W H1WA . 0.8703 ?
O1W H1WB . 0.8701 ?
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
N2 H2B O1 2_656 0.88 2.12 2.959(3) 159.7 yes
N3B H3BA O1W 2_667 0.88 1.99 2.836(5) 159.6 yes
O1W H1WA O5 . 0.87 1.92 2.781(3) 171.9 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu1 O1 C10 O2 . . . . -2.2(4) ?
Cu1 O1 C10 C9 . . . . 175.31(17) ?
Cu1 O4 C1 O3 1_565 . . . -5.1(3) ?
Cu1 O4 C1 O3 2_766 . . . 175.11(19) ?
Cu1 O4 C1 C2 1_565 . . . 175.05(17) ?
Cu1 O4 C1 C2 2_766 . . . -4.7(4) ?
Cu1 N1 C11 C12 . . . . -175.4(2) ?
Cu1 N1 C15 C14 . . . . 175.1(2) ?
Cu1 N4 C22 C21 1_456 . . . -170.4(2) ?
Cu1 N4 C23 C24 1_456 . . . 170.2(2) ?
O3 C1 C2 C3 . . . . 18.7(4) ?
O4 C1 C2 C3 . . . . -161.5(2) ?
O6 C19 C20 C21 . . . . -174.4(4) ?
O6 C19 C20 C24 . . . . 3.9(5) ?
N1 C11 C12 C13 . . . . -0.4(5) ?
N2 C17A C18A N3A . . . . 174.7(5) ?
N2 C17B C18B N3B . . . . 174.4(5) ?
N4 C23 C24 C20 . . . . 0.0(5) ?
C1 C2 C3 C4 . . . . 67.9(3) ?
C2 C3 C4 C5 . . . . -100.4(3) ?
C2 C3 C4 C9 . . . . 78.2(3) ?
C3 C4 C5 C6 . . . . 177.5(3) ?
C3 C4 C9 C8 . . . . -175.9(3) ?
C3 C4 C9 C10 . . . . 3.6(4) ?
C4 C5 C6 C7 . . . . -1.3(5) ?
C4 C9 C10 O1 . . . . 90.8(3) ?
C4 C9 C10 O2 . . . . -91.5(3) ?
C5 C4 C9 C8 . . . . 2.6(4) ?
C5 C4 C9 C10 . . . . -177.8(3) ?
C5 C6 C7 C8 . . . . 2.0(5) ?
C6 C7 C8 C9 . . . . -0.4(5) ?
C7 C8 C9 C4 . . . . -1.9(4) ?
C7 C8 C9 C10 . . . . 178.5(3) ?
C8 C9 C10 O1 . . . . -89.6(3) ?
C8 C9 C10 O2 . . . . 88.1(3) ?
C9 C4 C5 C6 . . . . -1.0(4) ?
C11 N1 C15 C14 . . . . -0.7(4) ?
C11 C12 C13 C14 . . . . 0.6(4) ?
C11 C12 C13 C16 . . . . 177.1(3) ?
C12 C13 C14 C15 . . . . -0.8(4) ?
C12 C13 C16 O5 . . . . -22.3(4) ?
C12 C13 C16 N2 . . . . 158.0(3) ?
C13 C14 C15 N1 . . . . 0.9(5) ?
C14 C13 C16 O5 . . . . 154.0(3) ?
C14 C13 C16 N2 . . . . -25.7(4) ?
C15 N1 C11 C12 . . . . 0.4(4) ?
C16 N2 C17A C18A . . . . -81.7(8) ?
C16 N2 C17B C18B . . . . -165.6(5) ?
C16 C13 C14 C15 . . . . -177.2(3) ?
C17A N2 C16 O5 . . . . -1.9(7) ?
C17A N2 C16 C13 . . . . 177.9(6) ?
C17A C18A N3A C19 . . . . 81.0(7) ?
C18A N3A C19 O6 . . . . 18.2(8) ?
C18A N3A C19 C20 . . . . 175.4(5) ?
N3A C19 C20 C21 . . . . 27.8(5) ?
N3A C19 C20 C24 . . . . -153.9(4) ?
C17B N2 C16 O5 . . . . -1.8(6) ?
C17B N2 C16 C13 . . . . 178.0(5) ?
C17B C18B N3B C19 . . . . -153.6(7) ?
C18B N3B C19 O6 . . . . -17.3(8) ?
C18B N3B C19 C20 . . . . -175.4(4) ?
N3B C19 C20 C21 . . . . -17.2(6) ?
N3B C19 C20 C24 . . . . 161.1(4) ?
C19 C20 C21 C22 . . . . 176.2(3) ?
C19 C20 C24 C23 . . . . -176.1(3) ?
C20 C21 C22 N4 . . . . -0.3(5) ?
C21 C20 C24 C23 . . . . 2.3(5) ?
C22 N4 C23 C24 . . . . -2.5(4) ?
C23 N4 C22 C21 . . . . 2.7(4) ?
C24 C20 C21 C22 . . . . -2.2(5) ?
