#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/96/2019602.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_2019602
loop_
_publ_author_name
'Cai, Hua'
'Xiao, Yan-Ling'
'Guo, Ying'
'Li, Jian-Gang'
_publ_section_title
;
 Controllable assembly of a three-dimensional metal--organic
 supramolecular framework displaying hydrogen-bonding and π--π stacking
 interactions
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              722
_journal_page_last               725
_journal_paper_doi               10.1107/S2053229614014247
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Zn2 (C10 H8 N3 O2)2 (C8 H4 O4) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C28 H22 N6 O9 Zn2, 2H2 O'
_chemical_formula_sum            'C28 H26 N6 O11 Zn2'
_chemical_formula_weight         753.29
_chemical_name_systematic
'Poly[[aqua(μ₂-phthalato-κ²O¹:O²){μ₃-2-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]acetato-κ⁴N²,N³:O:O'}{μ₂-2-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]acetato-κ³N²,N³:O}dizinc(II)] dihydrate]'
_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                93.5450(10)
_cell_angle_beta                 106.9040(10)
_cell_angle_gamma                106.2830(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1541(9)
_cell_length_b                   11.6710(9)
_cell_length_c                   12.2073(10)
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.26
_cell_volume                     1441.6(2)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 2005)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and TOPOS (Blatov, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7932
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.7224
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0367
_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)+(0.0316P)²+1.1689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                4285
_reflns_number_total             5588
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wq3067sup1.cf
_cod_data_source_block           I
_cod_database_code               2019602
_cod_database_fobs_code          2019602
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_symmetry_multiplicity
Zn Zn1 0.68849(4) 1.24620(3) 1.04076(3) 0.02612(11) Uani d . 1 1
Zn Zn2 0.74757(4) 1.01217(3) 0.78177(3) 0.02846(11) Uani d . 1 1
O O1 0.6764(2) 1.08982(18) 0.94965(18) 0.0298(5) Uani d . 1 1
O O2 0.6941(2) 0.91106(19) 0.90539(19) 0.0332(5) Uani d . 1 1
O O3 0.3447(3) 0.6212(2) 0.7597(2) 0.0432(6) Uani d . 1 1
O O4 0.3664(2) 0.81022(19) 0.82676(19) 0.0338(5) Uani d . 1 1
O O5 0.7978(2) 0.9000(2) 0.68999(19) 0.0339(5) Uani d . 1 1
O O6 0.9827(3) 1.0414(2) 0.6973(2) 0.0519(7) Uani d . 1 1
O O7 1.0288(2) 0.8665(2) 0.86991(19) 0.0392(6) Uani d . 1 1
O O8 1.1118(2) 0.71330(19) 0.87391(19) 0.0342(5) Uani d . 1 1
O O9 0.9370(2) 1.0910(2) 0.9059(2) 0.0395(6) Uani d . 1 1
H H9A 0.9362 1.1010 0.9752 0.059 Uiso d R 1 1
H H9B 0.9991 1.0674 0.8956 0.059 Uiso d R 1 1
O O10 0.6428(3) 0.6587(3) 0.6064(3) 0.0738(9) Uani d . 1 1
H H10A 0.6555 0.6220 0.5505 0.111 Uiso d R 1 1
H H10B 0.6907 0.7319 0.6305 0.111 Uiso d R 1 1
O O11 0.5969(3) 0.5153(3) 0.4052(3) 0.0807(10) Uani d . 1 1
H H11A 0.5246 0.4637 0.4023 0.121 Uiso d R 1 1
H H11B 0.6482 0.4894 0.3781 0.121 Uiso d R 1 1
N N1 0.2799(2) 0.5869(2) 1.0166(2) 0.0270(6) Uani d . 1 1
N N2 0.5080(2) 0.7579(2) 1.0667(2) 0.0274(6) Uani d . 1 1
N N3 0.6339(3) 0.8308(2) 1.1024(2) 0.0291(6) Uani d . 1 1
N N4 0.7504(3) 1.1819(2) 0.7324(2) 0.0312(6) Uani d . 1 1
N N5 0.5418(3) 0.9839(2) 0.6784(2) 0.0308(6) Uani d . 1 1
N N6 0.4229(3) 0.8981(3) 0.6396(2) 0.0339(6) Uani d . 1 1
C C1 0.1604(3) 0.5040(3) 0.9920(3) 0.0331(8) Uani d . 1 1
H H1 0.0867 0.5231 0.9496 0.040 Uiso calc R 1 1
C C2 0.1424(3) 0.3926(3) 1.0265(3) 0.0372(8) Uani d . 1 1
H H2 0.0579 0.3384 1.0088 0.045 Uiso calc R 1 1
C C3 0.2507(3) 0.3618(3) 1.0878(3) 0.0372(8) Uani d . 1 1
H H3 0.2408 0.2866 1.1119 0.045 Uiso calc R 1 1
C C4 0.3749(3) 0.4458(3) 1.1128(3) 0.0342(8) Uani d . 1 1
H H4 0.4499 0.4271 1.1529 0.041 Uiso calc R 1 1
C C5 0.3861(3) 0.5575(3) 1.0776(3) 0.0264(7) Uani d . 1 1
C C6 0.5121(3) 0.6531(3) 1.1034(3) 0.0276(7) Uani d . 1 1
C C7 0.6419(3) 0.6599(3) 1.1640(3) 0.0372(8) Uani d . 1 1
H H7 0.6714 0.5995 1.1979 0.045 Uiso calc R 1 1
C C8 0.7159(3) 0.7747(3) 1.1623(3) 0.0362(8) Uani d . 1 1
H H8 0.8067 0.8080 1.1965 0.043 Uiso calc R 1 1
C C9 0.6627(3) 0.9570(3) 1.0887(3) 0.0312(7) Uani d . 1 1
H H9A' 0.7439 1.0026 1.1492 0.037 Uiso calc R 1 1
H H9B' 0.5928 0.9853 1.1005 0.037 Uiso calc R 1 1
C C10 0.6770(3) 0.9854(3) 0.9726(3) 0.0262(7) Uani d . 1 1
C C11 0.8588(4) 1.2765(3) 0.7555(3) 0.0402(9) Uani d . 1 1
H H11 0.9403 1.2658 0.7895 0.048 Uiso calc R 1 1
C C12 0.8552(4) 1.3895(3) 0.7310(3) 0.0479(10) Uani d . 1 1
H H12 0.9328 1.4536 0.7478 0.058 Uiso calc R 1 1
C C13 0.7349(4) 1.4055(3) 0.6816(3) 0.0495(10) Uani d . 1 1
H H13 0.7298 1.4812 0.6655 0.059 Uiso calc R 1 1
C C14 0.6224(4) 1.3090(3) 0.6560(3) 0.0456(10) Uani d . 1 1
H H14 0.5402 1.3185 0.6224 0.055 Uiso calc R 1 1
C C15 0.6324(3) 1.1966(3) 0.6809(3) 0.0333(8) Uani d . 1 1
C C16 0.5187(3) 1.0876(3) 0.6528(3) 0.0334(8) Uani d . 1 1
C C17 0.3853(4) 1.0674(4) 0.5991(4) 0.0527(11) Uani d . 1 1
H H17 0.3440 1.1243 0.5733 0.063 Uiso calc R 1 1
C C18 0.3275(4) 0.9467(4) 0.5922(4) 0.0519(11) Uani d . 1 1
H H18 0.2379 0.9051 0.5603 0.062 Uiso calc R 1 1
C C19 0.4091(4) 0.7724(3) 0.6505(3) 0.0391(8) Uani d . 1 1
H H19A 0.4921 0.7587 0.6548 0.047 Uiso calc R 1 1
H H19B 0.3429 0.7225 0.5808 0.047 Uiso calc R 1 1
C C20 0.3706(3) 0.7307(3) 0.7546(3) 0.0305(7) Uani d . 1 1
C C21 0.9536(3) 0.8387(3) 0.6254(3) 0.0273(7) Uani d . 1 1
C C22 0.9278(3) 0.8234(3) 0.5055(3) 0.0367(8) Uani d . 1 1
H H22 0.8877 0.8730 0.4617 0.044 Uiso calc R 1 1
C C23 0.9609(4) 0.7359(3) 0.4514(3) 0.0441(9) Uani d . 1 1
H H23 0.9433 0.7267 0.3715 0.053 Uiso calc R 1 1
C C24 1.0204(4) 0.6616(3) 0.5155(3) 0.0434(9) Uani d . 1 1
H H24 1.0418 0.6017 0.4788 0.052 Uiso calc R 1 1
C C25 1.0477(3) 0.6767(3) 0.6339(3) 0.0332(8) Uani d . 1 1
H H25 1.0889 0.6271 0.6766 0.040 Uiso calc R 1 1
C C26 1.0152(3) 0.7647(3) 0.6911(3) 0.0267(7) Uani d . 1 1
C C27 0.9123(3) 0.9366(3) 0.6772(3) 0.0281(7) Uani d . 1 1
C C28 1.0533(3) 0.7832(3) 0.8212(3) 0.0288(7) Uani d . 1 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
O4 Zn1 O1 2_677 . 102.25(9) yes
O4 Zn1 O8 2_677 2_777 95.14(9) yes
O1 Zn1 O8 . 2_777 93.45(9) yes
O4 Zn1 N1 2_677 2_677 131.84(9) yes
O1 Zn1 N1 . 2_677 125.11(9) yes
O8 Zn1 N1 2_777 2_677 90.61(9) yes
O4 Zn1 N2 2_677 2_677 95.46(10) yes
O1 Zn1 N2 . 2_677 92.51(9) yes
O8 Zn1 N2 2_777 2_677 166.47(9) yes
N1 Zn1 N2 2_677 2_677 76.04(9) yes
O5 Zn2 O2 . . 102.80(9) yes
O5 Zn2 N4 . . 118.97(10) yes
O2 Zn2 N4 . . 138.14(9) yes
O5 Zn2 O9 . . 96.30(9) yes
O2 Zn2 O9 . . 88.00(9) yes
N4 Zn2 O9 . . 90.03(10) yes
O5 Zn2 N5 . . 102.00(10) yes
O2 Zn2 N5 . . 92.93(9) yes
N4 Zn2 N5 . . 76.64(10) yes
O9 Zn2 N5 . . 160.97(9) yes
C10 O1 Zn1 . . 135.4(2) ?
C10 O2 Zn2 . . 103.61(18) ?
C20 O4 Zn1 . 2_677 116.6(2) ?
C27 O5 Zn2 . . 118.0(2) ?
C28 O8 Zn1 . 2_777 126.9(2) ?
Zn2 O9 H9A . . 113.8 ?
Zn2 O9 H9B . . 116.7 ?
H9A O9 H9B . . 116.6 ?
H10A O10 H10B . . 116.6 ?
H11A O11 H11B . . 116.6 ?
C1 N1 C5 . . 117.8(3) ?
C1 N1 Zn1 . 2_677 124.0(2) ?
C5 N1 Zn1 . 2_677 118.1(2) ?
C6 N2 N3 . . 105.8(2) ?
C6 N2 Zn1 . 2_677 113.7(2) ?
N3 N2 Zn1 . 2_677 140.23(19) ?
C8 N3 N2 . . 111.1(3) ?
C8 N3 C9 . . 128.4(3) ?
N2 N3 C9 . . 119.9(2) ?
C11 N4 C15 . . 118.6(3) ?
C11 N4 Zn2 . . 124.6(2) ?
C15 N4 Zn2 . . 116.6(2) ?
C16 N5 N6 . . 105.5(3) ?
C16 N5 Zn2 . . 112.5(2) ?
N6 N5 Zn2 . . 141.5(2) ?
C18 N6 N5 . . 110.7(3) ?
C18 N6 C19 . . 127.9(3) ?
N5 N6 C19 . . 121.4(3) ?
N1 C1 C2 . . 123.1(3) ?
N1 C1 H1 . . 118.5 ?
C2 C1 H1 . . 118.5 ?
C1 C2 C3 . . 119.3(3) ?
C1 C2 H2 . . 120.3 ?
C3 C2 H2 . . 120.3 ?
C2 C3 C4 . . 118.4(3) ?
C2 C3 H3 . . 120.8 ?
C4 C3 H3 . . 120.8 ?
C5 C4 C3 . . 119.4(3) ?
C5 C4 H4 . . 120.3 ?
C3 C4 H4 . . 120.3 ?
N1 C5 C4 . . 122.0(3) ?
N1 C5 C6 . . 114.6(3) ?
C4 C5 C6 . . 123.4(3) ?
N2 C6 C7 . . 110.4(3) ?
N2 C6 C5 . . 117.0(3) ?
C7 C6 C5 . . 132.6(3) ?
C8 C7 C6 . . 105.0(3) ?
C8 C7 H7 . . 127.5 ?
C6 C7 H7 . . 127.5 ?
N3 C8 C7 . . 107.8(3) ?
N3 C8 H8 . . 126.1 ?
C7 C8 H8 . . 126.1 ?
N3 C9 C10 . . 115.7(3) ?
N3 C9 H9A' . . 108.4 ?
C10 C9 H9A' . . 108.4 ?
N3 C9 H9B' . . 108.4 ?
C10 C9 H9B' . . 108.4 ?
H9A' C9 H9B' . . 107.4 ?
O2 C10 O1 . . 121.8(3) ?
O2 C10 C9 . . 121.3(3) ?
O1 C10 C9 . . 116.8(3) ?
N4 C11 C12 . . 122.8(4) ?
N4 C11 H11 . . 118.6 ?
C12 C11 H11 . . 118.6 ?
C13 C12 C11 . . 118.6(4) ?
C13 C12 H12 . . 120.7 ?
C11 C12 H12 . . 120.7 ?
C14 C13 C12 . . 119.4(3) ?
C14 C13 H13 . . 120.3 ?
C12 C13 H13 . . 120.3 ?
C13 C14 C15 . . 119.3(4) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
N4 C15 C14 . . 121.2(3) ?
N4 C15 C16 . . 115.5(3) ?
C14 C15 C16 . . 123.3(3) ?
N5 C16 C17 . . 110.5(3) ?
N5 C16 C15 . . 117.5(3) ?
C17 C16 C15 . . 131.9(3) ?
C18 C17 C16 . . 105.3(3) ?
C18 C17 H17 . . 127.3 ?
C16 C17 H17 . . 127.3 ?
N6 C18 C17 . . 107.9(3) ?
N6 C18 H18 . . 126.0 ?
C17 C18 H18 . . 126.0 ?
N6 C19 C20 . . 115.4(3) ?
N6 C19 H19A . . 108.4 ?
C20 C19 H19A . . 108.4 ?
N6 C19 H19B . . 108.4 ?
C20 C19 H19B . . 108.4 ?
H19A C19 H19B . . 107.5 ?
O3 C20 O4 . . 126.0(3) ?
O3 C20 C19 . . 116.8(3) ?
O4 C20 C19 . . 117.2(3) ?
C22 C21 C26 . . 119.5(3) ?
C22 C21 C27 . . 117.0(3) ?
C26 C21 C27 . . 123.5(3) ?
C23 C22 C21 . . 120.8(3) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C22 C23 C24 . . 120.1(3) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C25 C24 C23 . . 119.8(3) ?
C25 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
C24 C25 C26 . . 121.4(3) ?
C24 C25 H25 . . 119.3 ?
C26 C25 H25 . . 119.3 ?
C25 C26 C21 . . 118.5(3) ?
C25 C26 C28 . . 120.0(3) ?
C21 C26 C28 . . 121.5(3) ?
O6 C27 O5 . . 125.3(3) ?
O6 C27 C21 . . 119.9(3) ?
O5 C27 C21 . . 114.7(3) ?
O7 C28 O8 . . 124.6(3) ?
O7 C28 C26 . . 118.4(3) ?
O8 C28 C26 . . 117.0(3) ?
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 O4 2_677 1.976(2) yes
Zn1 O1 . 2.027(2) yes
Zn1 O8 2_777 2.067(2) yes
Zn1 N1 2_677 2.083(2) yes
Zn1 N2 2_677 2.188(3) yes
Zn2 O5 . 1.970(2) yes
Zn2 O2 . 2.091(2) yes
Zn2 N4 . 2.100(3) yes
Zn2 O9 . 2.117(2) yes
Zn2 N5 . 2.193(3) yes
O1 C10 . 1.269(3) ?
O2 C10 . 1.248(4) ?
O3 C20 . 1.239(4) ?
O4 C20 . 1.260(4) ?
O4 Zn1 2_677 1.976(2) ?
O5 C27 . 1.286(4) ?
O6 C27 . 1.219(4) ?
O7 C28 . 1.243(4) ?
O8 C28 . 1.275(3) ?
O8 Zn1 2_777 2.067(2) ?
O9 H9A . 0.8500 ?
O9 H9B . 0.8499 ?
O10 H10A . 0.8501 ?
O10 H10B . 0.8502 ?
O11 H11A . 0.8503 ?
O11 H11B . 0.8505 ?
N1 C1 . 1.346(4) ?
N1 C5 . 1.350(4) ?
N1 Zn1 2_677 2.083(2) ?
N2 C6 . 1.336(4) ?
N2 N3 . 1.347(4) ?
N2 Zn1 2_677 2.188(3) ?
N3 C8 . 1.343(4) ?
N3 C9 . 1.449(4) ?
N4 C11 . 1.332(4) ?
N4 C15 . 1.347(4) ?
N5 C16 . 1.343(4) ?
N5 N6 . 1.348(4) ?
N6 C18 . 1.346(4) ?
N6 C19 . 1.450(4) ?
C1 C2 . 1.370(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.378(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.390(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.381(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.463(4) ?
C6 C7 . 1.398(4) ?
C7 C8 . 1.367(5) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 C10 . 1.518(4) ?
C9 H9A' . 0.9700 ?
C9 H9B' . 0.9700 ?
C11 C12 . 1.379(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.372(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.370(6) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.392(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.461(5) ?
C16 C17 . 1.384(5) ?
C17 C18 . 1.361(5) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.520(4) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C21 C22 . 1.397(4) ?
C21 C26 . 1.400(4) ?
C21 C27 . 1.515(4) ?
C22 C23 . 1.373(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.382(5) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.376(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.394(4) ?
C25 H25 . 0.9300 ?
C26 C28 . 1.504(4) ?
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
O10 H10A O11 . 0.85 1.93 2.715(4) 153.4
O10 H10B O5 . 0.85 1.95 2.802(4) 178.1
O11 H11A O10 2_666 0.85 1.98 2.828(4) 178.8
O11 H11B O3 2_666 0.85 2.09 2.821(4) 143.9
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_site_symmetry_1
_geom_torsion
O4 Zn1 O1 C10 2_677 -21.5(3)
O8 Zn1 O1 C10 2_777 74.5(3)
N1 Zn1 O1 C10 2_677 167.7(3)
N2 Zn1 O1 C10 2_677 -117.6(3)
O5 Zn2 O2 C10 . 172.44(19)
N4 Zn2 O2 C10 . -11.4(3)
O9 Zn2 O2 C10 . 76.4(2)
N5 Zn2 O2 C10 . -84.5(2)
O2 Zn2 O5 C27 . -126.1(2)
N4 Zn2 O5 C27 . 56.8(2)
O9 Zn2 O5 C27 . -36.8(2)
N5 Zn2 O5 C27 . 138.0(2)
C6 N2 N3 C8 . -1.2(4)
Zn1 N2 N3 C8 2_677 -174.2(3)
C6 N2 N3 C9 . -172.5(3)
Zn1 N2 N3 C9 2_677 14.5(5)
O5 Zn2 N4 C11 . -79.1(3)
O2 Zn2 N4 C11 . 105.1(3)
O9 Zn2 N4 C11 . 18.1(3)
N5 Zn2 N4 C11 . -175.6(3)
O5 Zn2 N4 C15 . 105.6(2)
O2 Zn2 N4 C15 . -70.1(3)
O9 Zn2 N4 C15 . -157.2(2)
N5 Zn2 N4 C15 . 9.1(2)
O5 Zn2 N5 C16 . -126.7(2)
O2 Zn2 N5 C16 . 129.6(2)
N4 Zn2 N5 C16 . -9.4(2)
O9 Zn2 N5 C16 . 37.2(4)
O5 Zn2 N5 N6 . 62.8(3)
O2 Zn2 N5 N6 . -41.0(3)
N4 Zn2 N5 N6 . -180.0(4)
O9 Zn2 N5 N6 . -133.4(3)
C16 N5 N6 C18 . -0.8(4)
Zn2 N5 N6 C18 . 170.2(3)
C16 N5 N6 C19 . 178.9(3)
Zn2 N5 N6 C19 . -10.1(5)
C5 N1 C1 C2 . 0.4(5)
Zn1 N1 C1 C2 2_677 177.1(3)
N1 C1 C2 C3 . -1.0(5)
C1 C2 C3 C4 . 0.3(5)
C2 C3 C4 C5 . 1.1(5)
C1 N1 C5 C4 . 1.0(5)
Zn1 N1 C5 C4 2_677 -175.9(2)
C1 N1 C5 C6 . -178.6(3)
Zn1 N1 C5 C6 2_677 4.5(4)
C3 C4 C5 N1 . -1.8(5)
C3 C4 C5 C6 . 177.8(3)
N3 N2 C6 C7 . 0.5(4)
Zn1 N2 C6 C7 2_677 175.6(2)
N3 N2 C6 C5 . 178.8(3)
Zn1 N2 C6 C5 2_677 -6.1(4)
N1 C5 C6 N2 . 1.4(4)
C4 C5 C6 N2 . -178.2(3)
N1 C5 C6 C7 . 179.2(3)
C4 C5 C6 C7 . -0.4(6)
N2 C6 C7 C8 . 0.3(4)
C5 C6 C7 C8 . -177.7(3)
N2 N3 C8 C7 . 1.4(4)
C9 N3 C8 C7 . 171.8(3)
C6 C7 C8 N3 . -1.0(4)
C8 N3 C9 C10 . 103.8(4)
N2 N3 C9 C10 . -86.5(4)
Zn2 O2 C10 O1 . 8.9(3)
Zn2 O2 C10 C9 . -168.0(2)
Zn1 O1 C10 O2 . -165.5(2)
Zn1 O1 C10 C9 . 11.5(4)
N3 C9 C10 O2 . -16.3(4)
N3 C9 C10 O1 . 166.6(3)
C15 N4 C11 C12 . 1.4(5)
Zn2 N4 C11 C12 . -173.8(3)
N4 C11 C12 C13 . 0.4(6)
C11 C12 C13 C14 . -1.1(6)
C12 C13 C14 C15 . 0.1(6)
C11 N4 C15 C14 . -2.5(5)
Zn2 N4 C15 C14 . 173.1(3)
C11 N4 C15 C16 . 176.9(3)
Zn2 N4 C15 C16 . -7.6(4)
C13 C14 C15 N4 . 1.8(5)
C13 C14 C15 C16 . -177.5(3)
N6 N5 C16 C17 . 0.7(4)
Zn2 N5 C16 C17 . -173.2(3)
N6 N5 C16 C15 . -177.4(3)
Zn2 N5 C16 C15 . 8.7(4)
N4 C15 C16 N5 . -1.2(5)
C14 C15 C16 N5 . 178.2(3)
N4 C15 C16 C17 . -178.8(4)
C14 C15 C16 C17 . 0.6(6)
N5 C16 C17 C18 . -0.4(5)
C15 C16 C17 C18 . 177.4(4)
N5 N6 C18 C17 . 0.5(5)
C19 N6 C18 C17 . -179.1(3)
C16 C17 C18 N6 . -0.1(5)
C18 N6 C19 C20 . -83.4(5)
N5 N6 C19 C20 . 96.9(4)
Zn1 O4 C20 O3 2_677 -0.7(4)
Zn1 O4 C20 C19 2_677 178.4(2)
N6 C19 C20 O3 . 172.7(3)
N6 C19 C20 O4 . -6.4(5)
C26 C21 C22 C23 . 0.6(5)
C27 C21 C22 C23 . -179.3(3)
C21 C22 C23 C24 . 0.1(6)
C22 C23 C24 C25 . -0.8(6)
C23 C24 C25 C26 . 0.9(6)
C24 C25 C26 C21 . -0.2(5)
C24 C25 C26 C28 . -176.6(3)
C22 C21 C26 C25 . -0.6(5)
C27 C21 C26 C25 . 179.4(3)
C22 C21 C26 C28 . 175.8(3)
C27 C21 C26 C28 . -4.2(5)
Zn2 O5 C27 O6 . -15.0(4)
Zn2 O5 C27 C21 . 169.14(19)
C22 C21 C27 O6 . -81.8(4)
C26 C21 C27 O6 . 98.2(4)
C22 C21 C27 O5 . 94.3(4)
C26 C21 C27 O5 . -85.7(4)
Zn1 O8 C28 O7 2_777 -76.6(4)
Zn1 O8 C28 C26 2_777 101.6(3)
C25 C26 C28 O7 . 176.3(3)
C21 C26 C28 O7 . 0.0(5)
C25 C26 C28 O8 . -2.0(4)
C21 C26 C28 O8 . -178.3(3)
