#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/28/2232822.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_2232822
loop_
_publ_author_name
'Li, Chuan-Qiang'
'Qiu, Wen-Ge'
'He, Hong'
'Wang, Xiuguang'
_publ_section_title
;
 Poly[[μ-aqua-triaqua[μ₆-1,3,4,6-tetrakis(carboxylatomethyl)-7,8-diphenylglycoluril]dizinc]
 monohydrate]
;
_journal_coeditor_code           KP2362
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1818
_journal_page_last               m1819
_journal_paper_doi               10.1107/S1600536811049191
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn2 (C24 H18 N4 O10) (H2 O)4], H2 O'
_chemical_formula_moiety         'C24 H26 N4 O14 Zn2, H2 O'
_chemical_formula_sum            'C24 H28 N4 O15 Zn2'
_chemical_formula_weight         743.24
_chemical_name_systematic
;
Poly[[μ-aqua-triaqua[μ₆-1,3,4,6-tetrakis(carboxylatomethyl)-
7,8-diphenylglycoluril]dizinc] monohydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.091(4)
_cell_length_b                   15.245(3)
_cell_length_c                   19.007(4)
_cell_measurement_reflns_used    11423
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.864
_cell_measurement_theta_min      2.421
_cell_volume                     5242.1(19)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_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      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 70CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33644
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  0.8023
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.847
_refine_ls_extinction_coef       0.0169(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         4616
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0600
_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)+(0.0772P)²+11.5013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                4022
_reflns_number_total             4616
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2362.cif
_cod_data_source_block           I
_cod_original_cell_volume        5242.0(18)
_cod_database_code               2232822
_cod_database_fobs_code          2232822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.31740(3) 0.38833(3) 0.58277(3) 0.0244(2) Uani d . 1 1
Zn Zn2 0.72087(3) 0.09336(4) 0.98785(3) 0.0257(2) Uani d . 1 1
O O1 0.31600(17) 0.3726(2) 0.69057(16) 0.0236(7) Uani d . 1 1
O O2 0.2850(2) 0.5068(2) 0.72587(18) 0.0309(8) Uani d . 1 1
O O3 0.25130(17) 0.2574(2) 0.83197(17) 0.0245(7) Uani d . 1 1
O O4 0.3152(2) 0.1190(2) 0.97441(18) 0.0328(9) Uani d . 1 1
O O5 0.3015(2) -0.0169(2) 0.93205(19) 0.0328(8) Uani d . 1 1
O O6 0.62798(18) 0.1136(2) 0.93178(19) 0.0286(8) Uani d . 1 1
O O7 0.59177(18) -0.0269(2) 0.9208(2) 0.0310(8) Uani d . 1 1
O O8 0.51124(19) 0.2312(2) 1.00804(16) 0.0279(8) Uani d . 1 1
O O9 0.3748(2) 0.4990(2) 1.0069(2) 0.0381(9) Uani d . 1 1
O O10 0.32546(18) 0.3666(2) 0.99074(18) 0.0268(8) Uani d . 1 1
O O11 0.3804(2) 0.2759(2) 0.58136(19) 0.0363(9) Uani d . 1 1
H H11B 0.4266 0.2785 0.5737 0.054 Uiso d R 1 1
H H11A 0.3657 0.2307 0.5593 0.054 Uiso d R 1 1
O O12 0.2201(2) 0.3113(3) 0.5791(2) 0.0416(10) Uani d . 1 1
H H12A 0.2128 0.2941 0.5371 0.062 Uiso d R 1 1
H H12B 0.2266 0.2647 0.6028 0.062 Uiso d R 1 1
O O13 0.24415(19) 0.5017(2) 0.59018(17) 0.0272(7) Uani d . 1 1
H H13A 0.1933 0.4842 0.5818 0.033 Uiso calc R 1 1
H H13B 0.2473 0.5278 0.6366 0.033 Uiso calc R 1 1
O O14 0.67873(19) 0.2110(2) 1.03965(19) 0.0342(8) Uani d . 1 1
H H14B 0.6329 0.2227 1.0421 0.041 Uiso d R 1 1
H H14A 0.6971 0.2307 1.0776 0.041 Uiso d R 1 1
N N1 0.36573(19) 0.3234(2) 0.82313(18) 0.0166(8) Uani d . 1 1
N N2 0.3603(2) 0.1803(2) 0.84462(19) 0.0185(8) Uani d . 1 1
N N3 0.4826(2) 0.1711(2) 0.89992(19) 0.0199(8) Uani d . 1 1
N N4 0.4545(2) 0.3105(2) 0.91913(18) 0.0184(8) Uani d . 1 1
C C1 0.3114(2) 0.4320(3) 0.7363(2) 0.0204(10) Uani d . 1 1
C C2 0.3388(3) 0.4123(3) 0.8108(2) 0.0209(10) Uani d . 1 1
H H2A 0.3783 0.4530 0.8218 0.025 Uiso calc R 1 1
H H2B 0.2986 0.4236 0.8434 0.025 Uiso calc R 1 1
C C3 0.3197(2) 0.2545(3) 0.8337(2) 0.0178(9) Uani d . 1 1
C C4 0.4399(2) 0.1956(3) 0.8382(2) 0.0172(9) Uani d . 1 1
C C5 0.4854(2) 0.2371(3) 0.9482(2) 0.0212(10) Uani d . 1 1
C C6 0.4411(2) 0.3008(3) 0.8433(2) 0.0159(9) Uani d . 1 1
C C7 0.3268(3) 0.0946(3) 0.8513(2) 0.0212(10) Uani d . 1 1
H H7A 0.3583 0.0521 0.8279 0.025 Uiso calc R 1 1
H H7B 0.2798 0.0952 0.8269 0.025 Uiso calc R 1 1
C C8 0.3140(2) 0.0645(3) 0.9261(2) 0.0218(10) Uani d . 1 1
C C9 0.4996(3) 0.0798(3) 0.9173(2) 0.0239(10) Uani d . 1 1
H H9A 0.4768 0.0428 0.8819 0.029 Uiso calc R 1 1
H H9B 0.4762 0.0663 0.9619 0.029 Uiso calc R 1 1
C C10 0.5807(3) 0.0544(3) 0.9226(2) 0.0223(10) Uani d . 1 1
C C11 0.4525(3) 0.3943(3) 0.9552(2) 0.0231(10) Uani d . 1 1
H H11C 0.4686 0.4393 0.9225 0.028 Uiso calc R 1 1
H H11D 0.4883 0.3926 0.9932 0.028 Uiso calc R 1 1
C C12 0.3774(3) 0.4225(3) 0.9862(2) 0.0224(10) Uani d . 1 1
C C13 0.4999(2) 0.3428(3) 0.7982(2) 0.0191(9) Uani d . 1 1
C C14 0.5696(3) 0.3608(3) 0.8253(3) 0.0265(10) Uani d . 1 1
H H14 0.5774 0.3570 0.8735 0.032 Uiso calc R 1 1
C C15 0.6269(3) 0.3841(3) 0.7820(3) 0.0331(12) Uani d . 1 1
H H15 0.6731 0.3968 0.8008 0.040 Uiso calc R 1 1
C C16 0.6152(3) 0.3886(3) 0.7088(3) 0.0353(13) Uani d . 1 1
H H16 0.6545 0.4012 0.6789 0.042 Uiso calc R 1 1
C C17 0.5468(3) 0.3745(3) 0.6818(3) 0.0328(12) Uani d . 1 1
H H17 0.5389 0.3803 0.6337 0.039 Uiso calc R 1 1
C C18 0.4879(3) 0.3512(3) 0.7261(2) 0.0251(10) Uani d . 1 1
H H18 0.4411 0.3413 0.7074 0.030 Uiso calc R 1 1
C C19 0.4733(3) 0.1581(3) 0.7713(2) 0.0203(9) Uani d . 1 1
C C20 0.5502(3) 0.1551(3) 0.7646(3) 0.0277(11) Uani d . 1 1
H H20 0.5799 0.1687 0.8031 0.033 Uiso calc R 1 1
C C21 0.5826(3) 0.1320(3) 0.7011(3) 0.0330(12) Uani d . 1 1
H H21 0.6338 0.1330 0.6963 0.040 Uiso calc R 1 1
C C22 0.5384(3) 0.1072(3) 0.6447(3) 0.0354(13) Uani d . 1 1
H H22 0.5599 0.0916 0.6020 0.042 Uiso calc R 1 1
C C23 0.4627(3) 0.1059(3) 0.6521(3) 0.0366(13) Uani d . 1 1
H H23 0.4333 0.0866 0.6151 0.044 Uiso calc R 1 1
C C24 0.4298(3) 0.1333(3) 0.7148(2) 0.0257(10) Uani d . 1 1
H H24 0.3785 0.1349 0.7185 0.031 Uiso calc R 1 1
O O15 0.7371(3) 0.1916(3) 0.8159(3) 0.0617(13) Uani d D 1 1
H H15A 0.713(4) 0.150(4) 0.799(4) 0.093 Uiso d D 1 1
H H15B 0.757(4) 0.224(4) 0.786(3) 0.093 Uiso d 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
O11 Zn1 O1 . . 85.56(13)
O11 Zn1 O4 . 7_565 87.28(14)
O1 Zn1 O4 . 7_565 170.01(13)
O11 Zn1 O7 . 3_656 94.52(14)
O1 Zn1 O7 . 3_656 96.54(14)
O4 Zn1 O7 7_565 3_656 90.95(15)
O11 Zn1 O12 . . 89.89(16)
O1 Zn1 O12 . . 87.59(14)
O4 Zn1 O12 7_565 . 85.44(15)
O7 Zn1 O12 3_656 . 174.17(15)
O11 Zn1 O13 . . 175.16(13)
O1 Zn1 O13 . . 91.19(12)
O4 Zn1 O13 7_565 . 95.49(13)
O7 Zn1 O13 3_656 . 89.42(13)
O12 Zn1 O13 . . 86.37(15)
O5 Zn2 O6 5_657 . 109.28(15)
O5 Zn2 O10 5_657 4_557 102.44(15)
O6 Zn2 O10 . 4_557 146.94(14)
O5 Zn2 O13 5_657 3_646 102.22(14)
O6 Zn2 O13 . 3_646 88.84(14)
O10 Zn2 O13 4_557 3_646 93.43(13)
O5 Zn2 O14 5_657 . 93.81(14)
O6 Zn2 O14 . . 79.72(13)
O10 Zn2 O14 4_557 . 89.30(13)
O13 Zn2 O14 3_646 . 162.73(13)
C1 O1 Zn1 . . 127.1(3)
C8 O4 Zn1 . 7_566 134.7(3)
C8 O5 Zn2 . 5_657 133.5(3)
C10 O6 Zn2 . . 122.1(3)
C10 O7 Zn1 . 3_646 137.4(3)
C12 O10 Zn2 . 4_457 120.0(3)
Zn1 O11 H11B . . 120.6
Zn1 O11 H11A . . 120.6
H11B O11 H11A . . 105.1
Zn1 O12 H12A . . 109.4
Zn1 O12 H12B . . 109.4
H12A O12 H12B . . 105.1
Zn2 O13 Zn1 3_656 . 107.08(14)
Zn2 O13 H13A 3_656 . 110.3
Zn1 O13 H13A . . 110.3
Zn2 O13 H13B 3_656 . 110.3
Zn1 O13 H13B . . 110.3
H13A O13 H13B . . 108.6
Zn2 O14 H14B . . 122.5
Zn2 O14 H14A . . 122.4
H14B O14 H14A . . 105.2
C3 N1 C6 . . 110.6(3)
C3 N1 C2 . . 122.5(4)
C6 N1 C2 . . 125.1(3)
C3 N2 C7 . . 122.4(4)
C3 N2 C4 . . 112.6(3)
C7 N2 C4 . . 124.3(3)
C5 N3 C4 . . 111.9(3)
C5 N3 C9 . . 122.9(4)
C4 N3 C9 . . 122.5(4)
C5 N4 C11 . . 122.7(4)
C5 N4 C6 . . 112.5(3)
C11 N4 C6 . . 123.2(3)
O2 C1 O1 . . 124.9(4)
O2 C1 C2 . . 116.7(4)
O1 C1 C2 . . 118.4(4)
N1 C2 C1 . . 116.1(4)
N1 C2 H2A . . 108.3
C1 C2 H2A . . 108.3
N1 C2 H2B . . 108.3
C1 C2 H2B . . 108.3
H2A C2 H2B . . 107.4
O3 C3 N1 . . 125.6(4)
O3 C3 N2 . . 124.9(4)
N1 C3 N2 . . 109.5(4)
N3 C4 N2 . . 114.5(3)
N3 C4 C19 . . 111.6(3)
N2 C4 C19 . . 113.6(3)
N3 C4 C6 . . 101.5(3)
N2 C4 C6 . . 99.7(3)
C19 C4 C6 . . 114.9(3)
O8 C5 N3 . . 125.5(4)
O8 C5 N4 . . 126.0(4)
N3 C5 N4 . . 108.5(4)
N1 C6 N4 . . 112.9(3)
N1 C6 C13 . . 114.2(3)
N4 C6 C13 . . 113.5(3)
N1 C6 C4 . . 102.0(3)
N4 C6 C4 . . 99.3(3)
C13 C6 C4 . . 113.5(3)
N2 C7 C8 . . 114.9(4)
N2 C7 H7A . . 108.5
C8 C7 H7A . . 108.5
N2 C7 H7B . . 108.5
C8 C7 H7B . . 108.5
H7A C7 H7B . . 107.5
O4 C8 O5 . . 126.5(4)
O4 C8 C7 . . 119.3(4)
O5 C8 C7 . . 114.1(4)
N3 C9 C10 . . 117.4(4)
N3 C9 H9A . . 107.9
C10 C9 H9A . . 107.9
N3 C9 H9B . . 107.9
C10 C9 H9B . . 107.9
H9A C9 H9B . . 107.2
O7 C10 O6 . . 127.2(4)
O7 C10 C9 . . 113.8(4)
O6 C10 C9 . . 118.9(4)
N4 C11 C12 . . 116.6(4)
N4 C11 H11C . . 108.1
C12 C11 H11C . . 108.1
N4 C11 H11D . . 108.1
C12 C11 H11D . . 108.1
H11C C11 H11D . . 107.3
O9 C12 O10 . . 125.8(5)
O9 C12 C11 . . 114.8(4)
O10 C12 C11 . . 119.3(4)
C14 C13 C18 . . 119.1(4)
C14 C13 C6 . . 120.9(4)
C18 C13 C6 . . 119.2(4)
C15 C14 C13 . . 121.0(5)
C15 C14 H14 . . 119.5
C13 C14 H14 . . 119.5
C14 C15 C16 . . 119.4(5)
C14 C15 H15 . . 120.3
C16 C15 H15 . . 120.3
C17 C16 C15 . . 120.2(5)
C17 C16 H16 . . 119.9
C15 C16 H16 . . 119.9
C16 C17 C18 . . 120.3(5)
C16 C17 H17 . . 119.8
C18 C17 H17 . . 119.8
C13 C18 C17 . . 119.7(5)
C13 C18 H18 . . 120.1
C17 C18 H18 . . 120.1
C24 C19 C20 . . 119.1(4)
C24 C19 C4 . . 121.8(4)
C20 C19 C4 . . 118.9(4)
C21 C20 C19 . . 120.5(5)
C21 C20 H20 . . 119.8
C19 C20 H20 . . 119.8
C20 C21 C22 . . 119.8(5)
C20 C21 H21 . . 120.1
C22 C21 H21 . . 120.1
C23 C22 C21 . . 119.8(5)
C23 C22 H22 . . 120.1
C21 C22 H22 . . 120.1
C22 C23 C24 . . 120.5(5)
C22 C23 H23 . . 119.7
C24 C23 H23 . . 119.7
C19 C24 C23 . . 120.1(5)
C19 C24 H24 . . 120.0
C23 C24 H24 . . 120.0
H15A O15 H15B . . 114(4)
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 O11 . 2.059(3) yes
Zn1 O1 . 2.063(3) yes
Zn1 O4 7_565 2.063(4) yes
Zn1 O7 3_656 2.091(3) yes
Zn1 O12 . 2.116(4) yes
Zn1 O13 . 2.183(3) yes
Zn2 O5 5_657 1.960(3) yes
Zn2 O6 . 2.014(3) yes
Zn2 O10 4_557 2.030(3) yes
Zn2 O13 3_646 2.133(3) yes
Zn2 O14 . 2.183(4) yes
O1 C1 . 1.259(6) ?
O2 C1 . 1.252(5) ?
O3 C3 . 1.238(5) ?
O4 C8 . 1.238(6) ?
O4 Zn1 7_566 2.063(4) ?
O5 C8 . 1.266(6) ?
O5 Zn2 5_657 1.960(3) ?
O6 C10 . 1.256(6) ?
O7 C10 . 1.256(6) ?
O7 Zn1 3_646 2.091(3) ?
O8 C5 . 1.233(5) ?
O9 C12 . 1.230(6) ?
O10 C12 . 1.272(6) ?
O10 Zn2 4_457 2.030(3) ?
O11 H11B . 0.8500 ?
O11 H11A . 0.8499 ?
O12 H12A . 0.8500 ?
O12 H12B . 0.8501 ?
O13 Zn2 3_656 2.133(3) ?
O13 H13A . 0.9700 ?
O13 H13B . 0.9700 ?
O14 H14B . 0.8500 ?
O14 H14A . 0.8500 ?
N1 C3 . 1.357(5) ?
N1 C6 . 1.458(5) ?
N1 C2 . 1.459(5) ?
N2 C3 . 1.365(6) ?
N2 C7 . 1.444(5) ?
N2 C4 . 1.463(5) ?
N3 C5 . 1.363(6) ?
N3 C4 . 1.454(5) ?
N3 C9 . 1.463(5) ?
N4 C5 . 1.367(6) ?
N4 C11 . 1.452(5) ?
N4 C6 . 1.469(5) ?
C1 C2 . 1.529(6) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C4 C19 . 1.519(6) ?
C4 C6 . 1.607(6) ?
C6 C13 . 1.507(6) ?
C7 C8 . 1.513(6) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C9 C10 . 1.521(7) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C11 C12 . 1.543(7) ?
C11 H11C . 0.9700 ?
C11 H11D . 0.9700 ?
C13 C14 . 1.389(6) ?
C13 C18 . 1.394(6) ?
C14 C15 . 1.371(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.408(8) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.357(8) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.404(7) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C24 . 1.384(6) ?
C19 C20 . 1.399(7) ?
C20 C21 . 1.388(7) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.390(8) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.377(8) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.395(7) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
O15 H15A . 0.83(3) ?
O15 H15B . 0.84(3) ?
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
O15 H15B O1 6_657 0.84(3) 2.54(6) 3.108(6) 126(6)
O15 H15B O3 6_657 0.84(3) 2.29(6) 2.995(6) 141(6)
O15 H15A O2 3_646 0.83(3) 2.23(6) 2.954(6) 145(8)
O14 H14A O3 4_557 0.85 1.99 2.812(5) 163.8
O14 H14B O8 . 0.85 2.30 3.104(5) 158.6
O13 H13B O2 . 0.97 1.86 2.684(5) 141.5
O13 H13A O9 2_564 0.97 1.90 2.671(5) 134.4
O12 H12B O15 6_557 0.85 1.91 2.723(6) 158.2
O12 H12A O14 6_557 0.85 2.03 2.827(5) 156.2
O11 H11A O10 7_565 0.85 2.10 2.945(5) 170.3
O11 H11B O8 7_565 0.85 1.98 2.749(5) 149.9
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_site_symmetry_4
_geom_torsion
O11 Zn1 O1 C1 . . 150.5(4)
O4 Zn1 O1 C1 7_565 . -165.2(7)
O7 Zn1 O1 C1 3_656 . 56.4(4)
O12 Zn1 O1 C1 . . -119.4(4)
O13 Zn1 O1 C1 . . -33.1(4)
O5 Zn2 O6 C10 5_657 . -37.3(4)
O10 Zn2 O6 C10 4_557 . 159.8(3)
O13 Zn2 O6 C10 3_646 . 65.2(4)
O14 Zn2 O6 C10 . . -127.8(4)
O11 Zn1 O13 Zn2 . 3_656 -169.0(16)
O1 Zn1 O13 Zn2 . 3_656 143.10(15)
O4 Zn1 O13 Zn2 7_565 3_656 -44.33(17)
O7 Zn1 O13 Zn2 3_656 3_656 46.57(16)
O12 Zn1 O13 Zn2 . 3_656 -129.39(16)
Zn1 O1 C1 O2 . . 22.7(6)
Zn1 O1 C1 C2 . . -158.1(3)
C3 N1 C2 C1 . . -78.8(5)
C6 N1 C2 C1 . . 117.6(4)
O2 C1 C2 N1 . . 176.9(4)
O1 C1 C2 N1 . . -2.4(6)
C6 N1 C3 O3 . . 168.1(4)
C2 N1 C3 O3 . . 2.4(6)
C6 N1 C3 N2 . . -13.5(5)
C2 N1 C3 N2 . . -179.3(4)
C7 N2 C3 O3 . . 3.9(6)
C4 N2 C3 O3 . . 175.3(4)
C7 N2 C3 N1 . . -174.4(4)
C4 N2 C3 N1 . . -3.0(5)
C5 N3 C4 N2 . . -86.1(4)
C9 N3 C4 N2 . . 75.9(5)
C5 N3 C4 C19 . . 143.1(4)
C9 N3 C4 C19 . . -54.9(5)
C5 N3 C4 C6 . . 20.2(4)
C9 N3 C4 C6 . . -177.8(4)
C3 N2 C4 N3 . . 123.4(4)
C7 N2 C4 N3 . . -65.4(5)
C3 N2 C4 C19 . . -106.8(4)
C7 N2 C4 C19 . . 64.5(5)
C3 N2 C4 C6 . . 15.9(4)
C7 N2 C4 C6 . . -172.8(4)
C4 N3 C5 O8 . . 172.1(4)
C9 N3 C5 O8 . . 10.2(7)
C4 N3 C5 N4 . . -7.7(5)
C9 N3 C5 N4 . . -169.6(4)
C11 N4 C5 O8 . . 3.9(7)
C6 N4 C5 O8 . . 169.8(4)
C11 N4 C5 N3 . . -176.3(4)
C6 N4 C5 N3 . . -10.4(5)
C3 N1 C6 N4 . . -83.2(4)
C2 N1 C6 N4 . . 82.1(5)
C3 N1 C6 C13 . . 145.3(4)
C2 N1 C6 C13 . . -49.4(5)
C3 N1 C6 C4 . . 22.4(4)
C2 N1 C6 C4 . . -172.3(4)
C5 N4 C6 N1 . . 128.8(4)
C11 N4 C6 N1 . . -65.4(5)
C5 N4 C6 C13 . . -99.3(4)
C11 N4 C6 C13 . . 66.5(5)
C5 N4 C6 C4 . . 21.5(4)
C11 N4 C6 C4 . . -172.7(4)
N3 C4 C6 N1 . . -139.5(3)
N2 C4 C6 N1 . . -21.9(4)
C19 C4 C6 N1 . . 100.0(4)
N3 C4 C6 N4 . . -23.5(4)
N2 C4 C6 N4 . . 94.1(3)
C19 C4 C6 N4 . . -144.1(4)
N3 C4 C6 C13 . . 97.2(4)
N2 C4 C6 C13 . . -145.1(3)
C19 C4 C6 C13 . . -23.3(5)
C3 N2 C7 C8 . . -96.5(5)
C4 N2 C7 C8 . . 93.1(5)
Zn1 O4 C8 O5 7_566 . 12.9(8)
Zn1 O4 C8 C7 7_566 . -168.7(3)
Zn2 O5 C8 O4 5_657 . 0.0(8)
Zn2 O5 C8 C7 5_657 . -178.5(3)
N2 C7 C8 O4 . . 17.2(6)
N2 C7 C8 O5 . . -164.2(4)
C5 N3 C9 C10 . . -79.0(6)
C4 N3 C9 C10 . . 120.9(4)
Zn1 O7 C10 O6 3_646 . -9.9(8)
Zn1 O7 C10 C9 3_646 . 174.1(3)
Zn2 O6 C10 O7 . . -28.8(6)
Zn2 O6 C10 C9 . . 147.1(3)
N3 C9 C10 O7 . . -163.9(4)
N3 C9 C10 O6 . . 19.7(6)
C5 N4 C11 C12 . . -104.8(5)
C6 N4 C11 C12 . . 90.9(5)
Zn2 O10 C12 O9 4_457 . 15.3(6)
Zn2 O10 C12 C11 4_457 . -167.5(3)
N4 C11 C12 O9 . . -169.6(4)
N4 C11 C12 O10 . . 12.9(6)
N1 C6 C13 C14 . . 151.7(4)
N4 C6 C13 C14 . . 20.4(6)
C4 C6 C13 C14 . . -92.0(5)
N1 C6 C13 C18 . . -38.2(5)
N4 C6 C13 C18 . . -169.5(4)
C4 C6 C13 C18 . . 78.1(5)
C18 C13 C14 C15 . . -1.9(7)
C6 C13 C14 C15 . . 168.2(4)
C13 C14 C15 C16 . . -0.9(7)
C14 C15 C16 C17 . . 3.5(8)
C15 C16 C17 C18 . . -3.1(7)
C14 C13 C18 C17 . . 2.3(7)
C6 C13 C18 C17 . . -168.0(4)
C16 C17 C18 C13 . . 0.3(7)
N3 C4 C19 C24 . . 147.2(4)
N2 C4 C19 C24 . . 16.0(6)
C6 C4 C19 C24 . . -97.9(5)
N3 C4 C19 C20 . . -37.9(5)
N2 C4 C19 C20 . . -169.1(4)
C6 C4 C19 C20 . . 77.0(5)
C24 C19 C20 C21 . . 3.4(7)
C4 C19 C20 C21 . . -171.7(4)
C19 C20 C21 C22 . . -3.3(8)
C20 C21 C22 C23 . . 0.1(8)
C21 C22 C23 C24 . . 3.2(8)
C20 C19 C24 C23 . . -0.1(7)
C4 C19 C24 C23 . . 174.7(4)
C22 C23 C24 C19 . . -3.1(8)
