#------------------------------------------------------------------------------
#$Date: 2021-07-16 12:40:19 +0300 (Fri, 16 Jul 2021) $
#$Revision: 267595 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/41/1564188.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_1564188
loop_
_publ_author_name
'Buasakun, Jiraporn'
'Srilaoong, Phakinee'
'Chainok, Kittipong'
'Raksakoon, Chadchalerm'
'Rattanakram, Ramida'
'Duangthongyou, Tanwawan'
_publ_section_title
;
 Novel zinc(II) coordination polymers (CPs) based on flexible aliphatic
 carboxylic acids and an N-donor ligand for fluorescence sensors
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119839
_journal_paper_doi               10.1016/j.ica.2020.119839
_journal_volume                  511
_journal_year                    2020
_chemical_formula_moiety         'C19 H18 N2 O10 Zn2, H2 O, H O'
_chemical_formula_sum            'C19 H21 N2 O12 Zn2'
_chemical_formula_weight         600.176
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_cell_angle_alpha                100.87(3)
_cell_angle_beta                 103.33(3)
_cell_angle_gamma                93.63(4)
_cell_formula_units_Z            2
_cell_length_a                   8.029(8)
_cell_length_b                   9.313(10)
_cell_length_c                   16.203(16)
_cell_measurement_reflns_used    1978
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.42
_cell_measurement_theta_min      2.62
_cell_volume                     1151(2)
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9799
_diffrn_measured_fraction_theta_max 0.9799
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_Laue_measured_fraction_full 0.9799
_diffrn_reflns_Laue_measured_fraction_max 0.9799
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14349
_diffrn_reflns_point_group_measured_fraction_full 0.9799
_diffrn_reflns_point_group_measured_fraction_max 0.9799
_diffrn_reflns_theta_full        25.1542
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.32
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_process_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             611.698
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.4808
_refine_diff_density_min         -1.4372
_refine_diff_density_rms         0.3133
_refine_ls_d_res_high            0.8360
_refine_ls_d_res_low             15.4171
_refine_ls_goodness_of_fit_ref   1.0369
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0365
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.1966
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1509P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2443
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -11
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2588
_reflns_number_total             4056
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ICA-2020-511-119839.cif
_cod_data_source_block           602012_2366_02_0m
_cod_original_cell_volume        1150(2)
_cod_database_code               1564188
loop_
_space_group_symop_id
_space_group_symop_operation_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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Zn1 Zn 0.66522(13) 0.32109(10) 0.67765(6) 0.0308(4) Uani 1.000000 .
Zn2 Zn 0.60362(12) 0.24280(10) 0.46090(6) 0.0260(3) Uani 1.000000 D
O1 O 0.7783(9) 0.4852(7) 0.6427(4) 0.0469(18) Uani 1.000000 .
O11 O 0.7631(13) 0.4061(11) -0.0297(6) 0.085(3) Uani 1.000000 .
H11a H 0.824(15) 0.470(13) 0.013(6) 0.128(4) Uiso 1.000000 G
H11b H 0.815(16) 0.391(16) -0.070(6) 0.128(4) Uiso 1.000000 G
O2 O 0.7339(8) 0.4415(6) 0.4999(4) 0.0343(15) Uani 1.000000 .
O12 O 0.4258(16) -0.6469(17) -0.1158(6) 0.126(5) Uani 1.000000 .
O3 O 0.3478(7) 0.2120(6) 0.3940(3) 0.0274(13) Uani 1.000000 D
H3 H 0.304(3) 0.193(9) 0.3398(7) 0.041(2) Uiso 1.000000 DR
O5 O 0.2131(8) 0.2590(7) 0.5894(4) 0.0430(17) Uani 1.000000 .
O7 O 0.7344(8) 0.0832(6) 0.5023(3) 0.0324(14) Uani 1.000000 .
O6 O 0.7710(9) 0.1393(6) 0.6448(4) 0.0411(16) Uani 1.000000 .
O4 O 0.4682(8) 0.2670(7) 0.5566(4) 0.0348(15) Uani 1.000000 .
C1 C 0.7947(11) 0.5194(9) 0.5739(6) 0.029(2) Uani 1.000000 .
C3 C 0.2155(11) 0.2148(9) 0.4399(5) 0.0268(19) Uani 1.000000 D
C2 C 0.8996(11) 0.6659(8) 0.5820(5) 0.030(2) Uani 1.000000 .
H2a H 0.9703(11) 0.6976(8) 0.6409(5) 0.036(2) Uiso 1.000000 R
H2b H 0.9757(11) 0.6528(8) 0.5433(5) 0.036(2) Uiso 1.000000 R
C5 C 0.8975(11) -0.0637(9) 0.5864(5) 0.030(2) Uani 1.000000 .
H5a H 0.9615(11) -0.0490(9) 0.6465(5) 0.036(2) Uiso 1.000000 R
H5b H 0.9799(11) -0.0644(9) 0.5511(5) 0.036(2) Uiso 1.000000 R
C4 C 0.3038(13) 0.2485(9) 0.5360(5) 0.032(2) Uani 1.000000 .
C6 C 0.7905(11) 0.0630(9) 0.5755(6) 0.0282(19) Uani 1.000000 .
N1 N 0.6616(9) 0.1963(8) 0.3399(4) 0.0285(17) Uani 1.000000 .
C8 C 0.6727(13) 0.3013(10) 0.2953(6) 0.039(2) Uani 1.000000 .
H8 H 0.6627(13) 0.3976(10) 0.3206(6) 0.046(3) Uiso 1.000000 R
C9 C 0.6985(14) 0.2722(10) 0.2131(6) 0.043(2) Uani 1.000000 .
H9 H 0.7052(14) 0.3483(10) 0.1838(6) 0.051(3) Uiso 1.000000 R
C10 C 0.7148(11) 0.1296(11) 0.1736(6) 0.038(2) Uani 1.000000 .
C11 C 0.7026(14) 0.0197(11) 0.2229(6) 0.045(3) Uani 1.000000 .
H11 H 0.7119(14) -0.0780(11) 0.2000(6) 0.053(3) Uiso 1.000000 R
C12 C 0.6775(12) 0.0589(10) 0.3034(6) 0.038(2) Uani 1.000000 .
H12 H 0.6710(12) -0.0139(10) 0.3351(6) 0.045(3) Uiso 1.000000 R
C13 C 0.7359(13) 0.0964(11) 0.0857(6) 0.044(2) Uani 1.000000 .
H13 H 0.7334(13) 0.1738(11) 0.0567(6) 0.053(3) Uiso 1.000000 R
C14 C 0.7585(14) -0.0348(12) 0.0427(6) 0.045(3) Uani 1.000000 .
H14 H 0.7685(14) -0.1103(12) 0.0732(6) 0.054(3) Uiso 1.000000 R
C15 C 0.7691(12) -0.0723(10) -0.0483(6) 0.038(2) Uani 1.000000 .
C16 C 0.7665(15) 0.0323(11) -0.0987(6) 0.048(3) Uani 1.000000 .
H16 H 0.7655(15) 0.1311(11) -0.0748(6) 0.058(3) Uiso 1.000000 R
C17 C 0.7656(14) -0.0121(11) -0.1852(6) 0.046(3) Uani 1.000000 .
H17 H 0.7635(14) 0.0588(11) -0.2188(6) 0.055(3) Uiso 1.000000 R
N2 N 0.7675(11) -0.1512(9) -0.2221(5) 0.045(2) Uani 1.000000 .
C18 C 0.7767(15) -0.2511(11) -0.1743(6) 0.054(3) Uani 1.000000 .
H18 H 0.7823(15) -0.3485(11) -0.1994(6) 0.065(4) Uiso 1.000000 R
C19 C 0.7783(15) -0.2141(12) -0.0869(6) 0.054(3) Uani 1.000000 .
H19 H 0.7858(15) -0.2868(12) -0.0543(6) 0.065(4) Uiso 1.000000 R
O10 O 0.4665(10) 0.3437(10) 0.7297(4) 0.070(2) Uani 1.000000 .
H10a H 0.474(7) 0.297(10) 0.770(4) 0.105(4) Uiso 1.000000 GR
H10b H 0.377(2) 0.301(10) 0.692(2) 0.105(4) Uiso 1.000000 GR
O9 O 1.0971(13) 0.3935(12) 0.8803(6) 0.104(4) Uani 1.000000 .
O8 O 0.8290(10) 0.3660(7) 0.7991(4) 0.0468(17) Uani 1.000000 .
C7 C 0.9920(17) 0.3657(13) 0.8105(7) 0.061(3) Uani 1.000000 .
H7 H 1.0338(17) 0.3423(13) 0.7613(7) 0.073(4) Uiso 1.000000 R
H12a H 0.454(9) -0.536(7) -0.116(5) 0.000(18) Uiso 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6 Zn1 O1 109.6(3) . .
O4 Zn1 O1 92.7(2) . .
O4 Zn1 O6 91.0(2) . .
O10 Zn1 O1 122.2(3) . .
O10 Zn1 O6 128.1(3) . .
O10 Zn1 O4 83.6(3) . .
O8 Zn1 O1 92.8(3) . .
O8 Zn1 O6 91.1(3) . .
O8 Zn1 O4 173.2(3) . .
O8 Zn1 O10 90.0(3) . .
O3 Zn2 O2 121.4(2) . .
O7 Zn2 O2 114.2(3) . .
O7 Zn2 O3 124.2(2) . .
O4 Zn2 O2 95.7(2) . .
O4 Zn2 O3 75.3(2) . .
O4 Zn2 O7 94.9(2) . .
N1 Zn2 O2 96.1(3) . .
N1 Zn2 O3 86.8(2) . .
N1 Zn2 O7 92.8(2) . .
N1 Zn2 O4 161.9(3) . .
C1 O1 Zn1 137.6(6) . .
H11b O11 H11a 109.5 . .
C1 O2 Zn2 131.5(5) . .
H3 O3 Zn2 129.2(16) . .
C3 O3 Zn2 120.3(5) . .
C3 O3 H3 110.4(16) . .
C6 O7 Zn2 130.9(5) . .
C6 O6 Zn1 136.1(6) . .
Zn2 O4 Zn1 104.7(3) . .
C4 O4 Zn1 135.0(5) . .
C4 O4 Zn2 120.3(5) . .
O2 C1 O1 124.7(8) . .
C2 C1 O1 116.9(8) . .
C2 C1 O2 118.4(7) . .
C2 C3 O3 109.8(6) 2_666 .
C5 C3 O3 110.2(6) 2_656 .
C5 C3 C2 108.7(7) 2_656 2_666
C4 C3 O3 107.2(7) . .
C4 C3 C2 110.3(6) . 2_666
C4 C3 C5 110.6(7) . 2_656
C3 C2 C1 112.0(7) 2_666 .
H2a C2 C1 109.2(5) . .
H2a C2 C3 109.2(4) . 2_666
H2b C2 C1 109.2(4) . .
H2b C2 C3 109.2(4) . 2_666
H2b C2 H2a 107.910317465(15) . .
H5a C5 C3 109.2(4) . 2_656
H5b C5 C3 109.2(4) . 2_656
H5b C5 H5a 107.9 . .
C6 C5 C3 112.1(7) . 2_656
C6 C5 H5a 109.2(5) . .
C6 C5 H5b 109.2(4) . .
O4 C4 O5 124.3(8) . .
C3 C4 O5 118.8(8) . .
C3 C4 O4 116.9(7) . .
O6 C6 O7 126.4(8) . .
C5 C6 O7 118.4(7) . .
C5 C6 O6 115.2(7) . .
C8 N1 Zn2 120.9(6) . .
C12 N1 Zn2 120.5(6) . .
C12 N1 C8 118.5(7) . .
H8 C8 N1 118.9(5) . .
C9 C8 N1 122.2(8) . .
C9 C8 H8 118.9(5) . .
H9 C9 C8 119.8(5) . .
C10 C9 C8 120.4(8) . .
C10 C9 H9 119.8(5) . .
C11 C10 C9 116.1(8) . .
C13 C10 C9 120.9(9) . .
C13 C10 C11 122.9(9) . .
H11 C11 C10 120.4(5) . .
C12 C11 C10 119.3(9) . .
C12 C11 H11 120.4(6) . .
C11 C12 N1 123.5(8) . .
H12 C12 N1 118.2(5) . .
H12 C12 C11 118.2(6) . .
H13 C13 C10 117.0(6) . .
C14 C13 C10 125.9(10) . .
C14 C13 H13 117.0(6) . .
H14 C14 C13 116.7(6) . .
C15 C14 C13 126.5(9) . .
C15 C14 H14 116.7(6) . .
C16 C15 C14 122.1(9) . .
C19 C15 C14 120.7(9) . .
C19 C15 C16 117.2(9) . .
H16 C16 C15 120.5(6) . .
C17 C16 C15 119.1(9) . .
C17 C16 H16 120.5(6) . .
H17 C17 C16 118.6(6) . .
N2 C17 C16 122.7(9) . .
N2 C17 H17 118.6(5) . .
C18 N2 C17 118.9(9) . .
H18 C18 N2 119.3(6) . .
C19 C18 N2 121.3(10) . .
C19 C18 H18 119.3(6) . .
C18 C19 C15 120.7(9) . .
H19 C19 C15 119.7(6) . .
H19 C19 C18 119.7(6) . .
H10a O10 Zn1 110.7 . .
H10b O10 Zn1 108.1 . .
H10b O10 H10a 104.5 . .
C7 O8 Zn1 121.9(7) . .
O8 C7 O9 125.6(11) . .
H7 C7 O9 117.2(8) . .
H7 C7 O8 117.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.967(6) .
Zn1 O6 1.980(6) .
Zn1 O4 2.167(6) .
Zn1 O10 1.975(7) .
Zn1 O8 2.050(7) .
Zn2 O2 1.982(6) .
Zn2 O3 2.063(6) .
Zn2 O7 2.002(5) .
Zn2 O4 2.077(6) .
Zn2 N1 2.092(7) .
O1 C1 1.248(10) .
O11 H11a 0.8500 .
O11 H11b 0.8506 .
O2 C1 1.249(10) .
O12 H12a 1.04(6) .
O3 H3 0.848(9) .
O3 C3 1.428(9) .
O5 C4 1.247(10) .
O7 C6 1.221(10) .
O6 C6 1.259(10) .
O4 C4 1.277(11) .
C1 C2 1.524(12) .
C3 C2 1.530(11) 2_666
C3 C5 1.556(12) 2_656
C3 C4 1.519(12) .
C2 H2a 0.9700 .
C2 H2b 0.9700 .
C5 H5a 0.9700 .
C5 H5b 0.9700 .
C5 C6 1.516(11) .
N1 C8 1.331(11) .
N1 C12 1.331(11) .
C8 H8 0.9300 .
C8 C9 1.373(12) .
C9 H9 0.9300 .
C9 C10 1.390(12) .
C10 C11 1.425(13) .
C10 C13 1.450(12) .
C11 H11 0.9300 .
C11 C12 1.351(12) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C13 C14 1.333(13) .
C14 H14 0.9300 .
C14 C15 1.474(13) .
C15 C16 1.382(13) .
C15 C19 1.365(13) .
C16 H16 0.9300 .
C16 C17 1.382(13) .
C17 H17 0.9300 .
C17 N2 1.323(13) .
N2 C18 1.314(12) .
C18 H18 0.9300 .
C18 C19 1.389(13) .
C19 H19 0.9300 .
O10 H10a 0.8501 .
O10 H10b 0.8499 .
O9 C7 1.216(14) .
O8 C7 1.280(13) .
C7 H7 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11a O9 0.8500 1.89(4) 2.716(13) 163(13) 2_766
O3 H3 N2 0.848(9) 1.817(13) 2.662(10) 174(2) 2_655
O10 H10a O12 0.8501 1.95(5) 2.584(12) 130(6) 1_566
O10 H10b O5 0.8499 1.82(3) 2.630(10) 159(9) .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Zn1 O1 C1 O2 -1.4(10) . . . .
Zn1 O1 C1 C2 179.8(8) . . . .
Zn1 O6 C6 O7 -3.9(9) . . . .
Zn1 O6 C6 C5 174.9(8) . . . .
Zn1 O4 C4 O5 -0.4(8) . . . .
Zn1 O4 C4 C3 178.2(7) . . . .
Zn1 O8 C7 O9 178.8(10) . . . .
Zn2 O2 C1 O1 -2.6(8) . . . .
Zn2 O2 C1 C2 176.2(7) . . . .
Zn2 O3 C3 C2 122.1(6) . . . 2_666
Zn2 O3 C3 C5 -118.3(6) . . . 2_656
Zn2 O3 C3 C4 2.2(5) . . . .
Zn2 O7 C6 O6 3.4(8) . . . .
Zn2 O7 C6 C5 -175.4(7) . . . .
Zn2 O4 C4 O5 179.0(6) . . . .
Zn2 O4 C4 C3 -2.4(6) . . . .
Zn2 N1 C8 C9 -175.3(7) . . . .
Zn2 N1 C12 C11 175.1(8) . . . .
O1 C1 C2 C3 -102.5(8) . . . 2_666
O2 C1 C2 C3 78.6(8) . . . 2_666
O3 C3 C2 C1 -48.9(7) . . 2_666 2_666
O3 C3 C5 C6 53.8(7) . . 2_656 2_656
O3 C3 C4 O5 178.8(6) . . . .
O3 C3 C4 O4 0.1(7) . . . .
O5 C4 C3 C2 59.3(9) . . . 2_666
O5 C4 C3 C5 -61.0(9) . . . 2_656
O7 C6 C5 C3 -76.2(8) . . . 2_656
O6 C6 C5 C3 104.8(8) . . . 2_656
O4 C4 C3 C2 -119.4(8) . . . 2_666
O4 C4 C3 C5 120.3(8) . . . 2_656
C1 C2 C3 C5 169.5(7) . . 2_666 1_565
C1 C2 C3 C4 -69.0(7) . . 2_666 2_666
N1 C8 C9 C10 -0.3(11) . . . .
N1 C12 C11 C10 0.6(11) . . . .
C8 C9 C10 C11 0.2(12) . . . .
C8 C9 C10 C13 177.8(10) . . . .
C9 C10 C11 C12 -0.3(10) . . . .
C9 C10 C13 C14 177.6(10) . . . .
C10 C13 C14 C15 175.9(10) . . . .
C13 C14 C15 C16 4.0(13) . . . .
C13 C14 C15 C19 -174.6(12) . . . .
C14 C15 C16 C17 -175.8(11) . . . .
C14 C15 C19 C18 175.7(11) . . . .
C15 C16 C17 N2 -0.2(13) . . . .
C15 C19 C18 N2 0.4(14) . . . .
C16 C17 N2 C18 -2.5(14) . . . .
C17 N2 C18 C19 2.3(12) . . . .
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Zn2 H3 1 2.6833 0.0200 0.0022
O3 H3 1 0.8500 0.0100 0.0023
C3 H3 1 1.8945 0.0200 -0.0038
