#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/83/2228328.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_2228328
loop_
_publ_author_name
'Fang, Wei'
_publ_section_title
;
 catena-Poly[[[aqua(pyrazino[2,3-f][1,10]phenanthroline-κ²N⁸,N⁹)zinc(II)]-μ-pentanedioato]
 monohydrate]
;
_journal_coeditor_code           HB5645
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1522
_journal_page_last               m1523
_journal_paper_doi               10.1107/S1600536810042340
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C5 H6 O4) (C14 H8 N4) (H2 O)], H2 O'
_chemical_formula_moiety         'C19 H16 N4 O5 Zn, H2 O'
_chemical_formula_sum            'C19 H18 N4 O6 Zn'
_chemical_formula_weight         463.74
_chemical_name_systematic
;
catena-Poly[[[aqua(pyrazino[2,3-f][1,10]phenanthroline-
κ²N⁸,N⁹)zinc(II)]-μ-pentanedioato] 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   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.067(5)
_cell_angle_beta                 100.859(5)
_cell_angle_gamma                101.274(5)
_cell_formula_units_Z            2
_cell_length_a                   6.397(3)
_cell_length_b                   9.384(5)
_cell_length_c                   16.409(8)
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.03
_cell_volume                     932.5(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8019
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            amaranth
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.591
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0399
_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)+(0.0464P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                2929
_reflns_number_total             3702
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5645.cif
_cod_data_source_block           I
_cod_database_code               2228328
_cod_database_fobs_code          2228328
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
Zn Zn1 0.71632(5) 0.09770(4) 0.66833(2) 0.02738(13) Uani d . 1 . .
O O5 0.4196(3) 0.1252(2) 0.59395(14) 0.0354(5) Uani d . 1 . .
H H5A 0.3260 0.0479 0.5847 0.053 Uiso calc R 1 . .
O O3 1.5203(3) 0.8764(2) 0.69454(14) 0.0384(5) Uani d . 1 . .
O O4 1.6651(3) 0.8894(2) 0.58459(13) 0.0367(5) Uani d . 1 . .
O OW1 0.9119(4) 0.1180(3) 0.44343(17) 0.0424(6) Uani d . 1 . .
N N2 0.9708(4) 0.0659(3) 0.76912(15) 0.0270(5) Uani d . 1 . .
N N1 0.6579(4) 0.2190(3) 0.77760(15) 0.0271(5) Uani d . 1 . .
N N3 0.9142(5) 0.3624(3) 1.07957(17) 0.0425(7) Uani d . 1 . .
C C4 1.1058(5) 0.1251(3) 0.92035(18) 0.0290(7) Uani d . 1 . .
N N4 1.2336(5) 0.1937(3) 1.07170(17) 0.0410(7) Uani d . 1 . .
C C14 0.9630(4) 0.1335(3) 0.84604(18) 0.0249(6) Uani d . 1 . .
C C8 0.9326(5) 0.2869(3) 1.00470(19) 0.0325(7) Uani d . 1 . .
C C13 0.7948(5) 0.2178(3) 0.85096(18) 0.0259(6) Uani d . 1 . .
C C12 0.5054(5) 0.2965(3) 0.7799(2) 0.0340(7) Uani d . 1 . .
H H12A 0.4108 0.2974 0.7295 0.041 Uiso calc R 1 . .
C C9 0.7811(5) 0.2942(3) 0.92828(19) 0.0303(7) Uani d . 1 . .
C C5 1.0920(5) 0.2042(3) 1.00158(18) 0.0327(7) Uani d . 1 . .
C C16 1.1651(5) 0.4264(3) 0.59565(19) 0.0343(7) Uani d . 1 . .
H H16A 1.0786 0.4284 0.5407 0.041 Uiso calc R 1 . .
H H16B 1.2742 0.3709 0.5865 0.041 Uiso calc R 1 . .
C C19 1.5487(5) 0.8164(3) 0.6267(2) 0.0323(7) Uani d . 1 . .
C C15 1.0173(5) 0.3451(3) 0.6441(2) 0.0352(7) Uani d . 1 . .
C C10 0.6172(5) 0.3738(3) 0.9281(2) 0.0383(8) Uani d . 1 . .
H H10A 0.6016 0.4249 0.9786 0.046 Uiso calc R 1 . .
C C2 1.2673(5) -0.0301(4) 0.8352(2) 0.0376(8) Uani d . 1 . .
H H2A 1.3682 -0.0879 0.8294 0.045 Uiso calc R 1 . .
C C17 1.2817(6) 0.5833(3) 0.6374(2) 0.0400(8) Uani d . 1 . .
H H17A 1.3581 0.5832 0.6944 0.048 Uiso calc R 1 . .
H H17B 1.1738 0.6422 0.6414 0.048 Uiso calc R 1 . .
C C3 1.2606(5) 0.0399(3) 0.9126(2) 0.0350(7) Uani d . 1 . .
H H3B 1.3586 0.0314 0.9604 0.042 Uiso calc R 1 . .
C C11 0.4807(5) 0.3765(4) 0.8541(2) 0.0408(8) Uani d . 1 . .
H H11A 0.3733 0.4306 0.8532 0.049 Uiso calc R 1 . .
C C18 1.4442(5) 0.6551(3) 0.5904(2) 0.0391(8) Uani d . 1 . .
H H18A 1.5587 0.6008 0.5907 0.047 Uiso calc R 1 . .
H H18B 1.3701 0.6468 0.5321 0.047 Uiso calc R 1 . .
C C1 1.1200(5) -0.0139(3) 0.7642(2) 0.0331(7) Uani d . 1 . .
H H1A 1.1268 -0.0610 0.7113 0.040 Uiso calc R 1 . .
C C7 1.0537(6) 0.3505(4) 1.1468(2) 0.0487(9) Uani d . 1 . .
H H7A 1.0475 0.3999 1.1992 0.058 Uiso calc R 1 . .
C C6 1.2114(6) 0.2665(4) 1.1429(2) 0.0490(10) Uani d . 1 . .
H H6A 1.3045 0.2621 1.1929 0.059 Uiso calc R 1 . .
O O2 0.8998(3) 0.2189(2) 0.60661(13) 0.0366(5) Uani d . 1 . .
O O1 1.0269(5) 0.3952(3) 0.71797(17) 0.0684(9) Uani d . 1 . .
H HWBA 0.923(6) 0.152(4) 0.492(2) 0.044(12) Uiso d . 1 . .
H H5B 0.432(6) 0.129(4) 0.534(2) 0.068(12) Uiso d . 1 . .
H HWA1 1.048(6) 0.128(4) 0.446(2) 0.047(11) 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'
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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 N1 . . 114.24(9) ?
O2 Zn1 O5 . . 92.64(9) ?
N1 Zn1 O5 . . 90.76(9) ?
O2 Zn1 O4 . 1_445 96.87(9) ?
N1 Zn1 O4 . 1_445 148.89(9) ?
O5 Zn1 O4 . 1_445 87.08(8) ?
O2 Zn1 N2 . . 100.06(10) ?
N1 Zn1 N2 . . 77.41(9) ?
O5 Zn1 N2 . . 165.34(9) ?
O4 Zn1 N2 1_445 . 98.53(9) ?
O2 Zn1 O3 . 1_445 154.65(8) ?
N1 Zn1 O3 . 1_445 91.04(9) ?
O5 Zn1 O3 . 1_445 88.79(9) ?
O4 Zn1 O3 1_445 1_445 57.90(8) ?
N2 Zn1 O3 . 1_445 82.87(9) ?
Zn1 O5 H5A . . 109.5 ?
Zn1 O5 H5B . . 111(2) ?
H5A O5 H5B . . 98.4 ?
C19 O3 Zn1 . 1_665 86.64(18) ?
C19 O4 Zn1 . 1_665 94.44(19) ?
HWBA OW1 HWA1 . . 96(3) ?
C1 N2 C14 . . 117.9(3) ?
C1 N2 Zn1 . . 129.1(2) ?
C14 N2 Zn1 . . 112.93(18) ?
C12 N1 C13 . . 118.3(3) ?
C12 N1 Zn1 . . 126.4(2) ?
C13 N1 Zn1 . . 115.27(18) ?
C7 N3 C8 . . 115.4(3) ?
C14 C4 C3 . . 117.3(3) ?
C14 C4 C5 . . 120.3(3) ?
C3 C4 C5 . . 122.4(3) ?
C6 N4 C5 . . 115.4(3) ?
N2 C14 C4 . . 123.1(3) ?
N2 C14 C13 . . 117.5(2) ?
C4 C14 C13 . . 119.4(3) ?
N3 C8 C5 . . 121.1(3) ?
N3 C8 C9 . . 118.0(3) ?
C5 C8 C9 . . 120.8(3) ?
N1 C13 C9 . . 122.5(3) ?
N1 C13 C14 . . 116.9(2) ?
C9 C13 C14 . . 120.6(3) ?
N1 C12 C11 . . 123.0(3) ?
N1 C12 H12A . . 118.5 ?
C11 C12 H12A . . 118.5 ?
C13 C9 C10 . . 117.5(3) ?
C13 C9 C8 . . 119.4(3) ?
C10 C9 C8 . . 123.1(3) ?
N4 C5 C8 . . 122.2(3) ?
N4 C5 C4 . . 118.4(3) ?
C8 C5 C4 . . 119.4(3) ?
C15 C16 C17 . . 115.5(3) ?
C15 C16 H16A . . 108.4 ?
C17 C16 H16A . . 108.4 ?
C15 C16 H16B . . 108.4 ?
C17 C16 H16B . . 108.4 ?
H16A C16 H16B . . 107.5 ?
O3 C19 O4 . . 120.8(3) ?
O3 C19 C18 . . 121.2(3) ?
O4 C19 C18 . . 118.0(3) ?
O3 C19 Zn1 . 1_665 64.86(16) ?
O4 C19 Zn1 . 1_665 56.11(15) ?
C18 C19 Zn1 . 1_665 172.5(2) ?
O1 C15 O2 . . 122.9(3) ?
O1 C15 C16 . . 120.1(3) ?
O2 C15 C16 . . 116.8(3) ?
C11 C10 C9 . . 120.1(3) ?
C11 C10 H10A . . 120.0 ?
C9 C10 H10A . . 120.0 ?
C3 C2 C1 . . 119.0(3) ?
C3 C2 H2A . . 120.5 ?
C1 C2 H2A . . 120.5 ?
C16 C17 C18 . . 113.3(3) ?
C16 C17 H17A . . 108.9 ?
C18 C17 H17A . . 108.9 ?
C16 C17 H17B . . 108.9 ?
C18 C17 H17B . . 108.9 ?
H17A C17 H17B . . 107.7 ?
C2 C3 C4 . . 119.8(3) ?
C2 C3 H3B . . 120.1 ?
C4 C3 H3B . . 120.1 ?
C10 C11 C12 . . 118.6(3) ?
C10 C11 H11A . . 120.7 ?
C12 C11 H11A . . 120.7 ?
C19 C18 C17 . . 114.4(3) ?
C19 C18 H18A . . 108.7 ?
C17 C18 H18A . . 108.7 ?
C19 C18 H18B . . 108.7 ?
C17 C18 H18B . . 108.7 ?
H18A C18 H18B . . 107.6 ?
N2 C1 C2 . . 122.9(3) ?
N2 C1 H1A . . 118.6 ?
C2 C1 H1A . . 118.6 ?
N3 C7 C6 . . 122.9(3) ?
N3 C7 H7A . . 118.6 ?
C6 C7 H7A . . 118.6 ?
N4 C6 C7 . . 122.9(3) ?
N4 C6 H6A . . 118.5 ?
C7 C6 H6A . . 118.5 ?
C15 O2 Zn1 . . 119.5(2) ?
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
Zn1 O2 . 1.987(2) y
Zn1 N1 . 2.120(3) y
Zn1 O5 . 2.137(2) y
Zn1 O4 1_445 2.154(2) y
Zn1 N2 . 2.188(2) y
Zn1 O3 1_445 2.347(2) y
Zn1 C19 1_445 2.588(3) ?
O5 H5A . 0.8200 ?
O5 H5B . 1.00(4) ?
O3 C19 . 1.237(4) ?
O3 Zn1 1_665 2.347(2) ?
O4 C19 . 1.276(4) ?
O4 Zn1 1_665 2.154(2) ?
OW1 HWBA . 0.79(4) ?
OW1 HWA1 . 0.85(4) ?
N2 C1 . 1.330(4) ?
N2 C14 . 1.345(4) ?
N1 C12 . 1.329(4) ?
N1 C13 . 1.351(4) ?
N3 C7 . 1.314(4) ?
N3 C8 . 1.367(4) ?
C4 C14 . 1.401(4) ?
C4 C3 . 1.401(4) ?
C4 C5 . 1.459(4) ?
N4 C6 . 1.314(4) ?
N4 C5 . 1.352(4) ?
C14 C13 . 1.463(4) ?
C8 C5 . 1.401(4) ?
C8 C9 . 1.452(4) ?
C13 C9 . 1.394(4) ?
C12 C11 . 1.390(4) ?
C12 H12A . 0.9300 ?
C9 C10 . 1.401(4) ?
C16 C15 . 1.510(4) ?
C16 C17 . 1.513(4) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C19 C18 . 1.514(4) ?
C19 Zn1 1_665 2.588(3) ?
C15 O1 . 1.223(4) ?
C15 O2 . 1.272(4) ?
C10 C11 . 1.363(4) ?
C10 H10A . 0.9300 ?
C2 C3 . 1.358(4) ?
C2 C1 . 1.400(4) ?
C2 H2A . 0.9300 ?
C17 C18 . 1.518(4) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C3 H3B . 0.9300 ?
C11 H11A . 0.9300 ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C1 H1A . 0.9300 ?
C7 C6 . 1.401(5) ?
C7 H7A . 0.9300 ?
C6 H6A . 0.9300 ?
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
O5 H5A OW1 2_656 0.82 1.89 2.702(3) 173
O5 H5B O4 2_766 1.00(4) 1.91(4) 2.856(3) 157(3)
OW1 HWA1 O4 2_866 0.85(4) 2.03(4) 2.840(4) 161(3)
OW1 HWBA O2 . 0.79(4) 1.95(4) 2.733(4) 170(4)
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
O2 Zn1 N2 C1 . . . . -69.5(3) ?
N1 Zn1 N2 C1 . . . . 177.7(3) ?
O5 Zn1 N2 C1 . . . . 140.8(3) ?
O4 Zn1 N2 C1 1_445 . . . 29.1(3) ?
O3 Zn1 N2 C1 1_445 . . . 85.0(3) ?
C19 Zn1 N2 C1 1_445 . . . 57.9(3) ?
O2 Zn1 N2 C14 . . . . 113.54(19) ?
N1 Zn1 N2 C14 . . . . 0.73(18) ?
O5 Zn1 N2 C14 . . . . -36.1(4) ?
O4 Zn1 N2 C14 1_445 . . . -147.87(19) ?
O3 Zn1 N2 C14 1_445 . . . -91.94(19) ?
C19 Zn1 N2 C14 1_445 . . . -119.0(2) ?
O2 Zn1 N1 C12 . . . . 82.8(3) ?
O5 Zn1 N1 C12 . . . . -10.4(2) ?
O4 Zn1 N1 C12 1_445 . . . -96.0(3) ?
N2 Zn1 N1 C12 . . . . 178.3(3) ?
O3 Zn1 N1 C12 1_445 . . . -99.2(2) ?
C19 Zn1 N1 C12 1_445 . . . -96.7(3) ?
O2 Zn1 N1 C13 . . . . -95.7(2) ?
O5 Zn1 N1 C13 . . . . 171.1(2) ?
O4 Zn1 N1 C13 1_445 . . . 85.5(3) ?
N2 Zn1 N1 C13 . . . . -0.17(19) ?
O3 Zn1 N1 C13 1_445 . . . 82.3(2) ?
C19 Zn1 N1 C13 1_445 . . . 84.8(2) ?
C1 N2 C14 C4 . . . . 0.8(4) ?
Zn1 N2 C14 C4 . . . . 178.2(2) ?
C1 N2 C14 C13 . . . . -178.5(2) ?
Zn1 N2 C14 C13 . . . . -1.2(3) ?
C3 C4 C14 N2 . . . . -0.9(4) ?
C5 C4 C14 N2 . . . . 178.4(3) ?
C3 C4 C14 C13 . . . . 178.4(3) ?
C5 C4 C14 C13 . . . . -2.2(4) ?
C7 N3 C8 C5 . . . . -0.4(5) ?
C7 N3 C8 C9 . . . . 179.2(3) ?
C12 N1 C13 C9 . . . . 0.2(4) ?
Zn1 N1 C13 C9 . . . . 178.8(2) ?
C12 N1 C13 C14 . . . . -179.0(2) ?
Zn1 N1 C13 C14 . . . . -0.4(3) ?
N2 C14 C13 N1 . . . . 1.1(4) ?
C4 C14 C13 N1 . . . . -178.3(3) ?
N2 C14 C13 C9 . . . . -178.1(3) ?
C4 C14 C13 C9 . . . . 2.5(4) ?
C13 N1 C12 C11 . . . . 0.1(4) ?
Zn1 N1 C12 C11 . . . . -178.3(2) ?
N1 C13 C9 C10 . . . . 0.2(4) ?
C14 C13 C9 C10 . . . . 179.4(3) ?
N1 C13 C9 C8 . . . . 179.5(3) ?
C14 C13 C9 C8 . . . . -1.3(4) ?
N3 C8 C9 C13 . . . . -179.6(3) ?
C5 C8 C9 C13 . . . . 0.0(4) ?
N3 C8 C9 C10 . . . . -0.4(5) ?
C5 C8 C9 C10 . . . . 179.2(3) ?
C6 N4 C5 C8 . . . . 0.0(5) ?
C6 N4 C5 C4 . . . . -179.4(3) ?
N3 C8 C5 N4 . . . . 0.5(5) ?
C9 C8 C5 N4 . . . . -179.1(3) ?
N3 C8 C5 C4 . . . . 179.9(3) ?
C9 C8 C5 C4 . . . . 0.2(4) ?
C14 C4 C5 N4 . . . . -179.7(3) ?
C3 C4 C5 N4 . . . . -0.4(5) ?
C14 C4 C5 C8 . . . . 0.9(4) ?
C3 C4 C5 C8 . . . . -179.8(3) ?
Zn1 O3 C19 O4 1_665 . . . 4.3(3) ?
Zn1 O3 C19 C18 1_665 . . . -174.8(3) ?
Zn1 O4 C19 O3 1_665 . . . -4.7(3) ?
Zn1 O4 C19 C18 1_665 . . . 174.5(2) ?
C17 C16 C15 O1 . . . . -13.0(5) ?
C17 C16 C15 O2 . . . . 172.8(3) ?
C13 C9 C10 C11 . . . . -1.0(5) ?
C8 C9 C10 C11 . . . . 179.8(3) ?
C15 C16 C17 C18 . . . . 174.5(3) ?
C1 C2 C3 C4 . . . . 0.8(5) ?
C14 C4 C3 C2 . . . . 0.0(5) ?
C5 C4 C3 C2 . . . . -179.3(3) ?
C9 C10 C11 C12 . . . . 1.3(5) ?
N1 C12 C11 C10 . . . . -0.8(5) ?
O3 C19 C18 C17 . . . . 8.1(4) ?
O4 C19 C18 C17 . . . . -171.1(3) ?
Zn1 C19 C18 C17 1_665 . . . -133.6(16) ?
C16 C17 C18 C19 . . . . 175.0(3) ?
C14 N2 C1 C2 . . . . 0.1(4) ?
Zn1 N2 C1 C2 . . . . -176.8(2) ?
C3 C2 C1 N2 . . . . -0.9(5) ?
C8 N3 C7 C6 . . . . 0.0(5) ?
C5 N4 C6 C7 . . . . -0.4(5) ?
N3 C7 C6 N4 . . . . 0.5(6) ?
O1 C15 O2 Zn1 . . . . 1.6(5) ?
C16 C15 O2 Zn1 . . . . 175.6(2) ?
N1 Zn1 O2 C15 . . . . 18.7(3) ?
O5 Zn1 O2 C15 . . . . 110.7(2) ?
O4 Zn1 O2 C15 1_445 . . . -161.9(2) ?
N2 Zn1 O2 C15 . . . . -61.9(2) ?
O3 Zn1 O2 C15 1_445 . . . -156.5(2) ?
C19 Zn1 O2 C15 1_445 . . . -161.8(2) ?
