#------------------------------------------------------------------------------
#$Date: 2019-11-28 22:12:04 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244770 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/95/7239559.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_7239559
loop_
_publ_author_name
'Wang, Guan-Yao'
'Song, Chan'
'Kong, De-Ming'
'Ruan, Wen-Juan'
'Chang, Ze'
'Li, Yue'
_publ_section_title
;
 Two luminescent metal--organic frameworks for the sensing of
 nitroaromatic explosives and DNA strands
;
_journal_issue                   7
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              2213
_journal_paper_doi               10.1039/C3TA14199C
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety
'C24 H12 N2 O10 Zn, C3 H7 N O, 2(C2 H8 N), 3(H2 O)'
_chemical_formula_sum            'C31 H41 N5 O14 Zn'
_chemical_formula_weight         773.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                103.66(3)
_cell_angle_beta                 99.58(3)
_cell_angle_gamma                93.45(3)
_cell_formula_units_Z            2
_cell_length_a                   10.004(2)
_cell_length_b                   10.293(2)
_cell_length_c                   17.914(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1757.9(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  SCX-MINI
_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    0.0869
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18509
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Higashi,1995
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0678
_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)+(0.0560P)²+0.8377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                5636
_reflns_number_total             8044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14199c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1757.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239559
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6829(4) 0.4955(4) -0.2836(2) 0.0362(9) Uani 1 1 d .
C2 C 0.5796(3) 0.5241(3) -0.23073(19) 0.0273(7) Uani 1 1 d .
C3 C 0.4419(3) 0.4977(3) -0.2638(2) 0.0305(8) Uani 1 1 d .
H3A H 0.4152 0.4657 -0.3177 0.037 Uiso 1 1 calc R
C4 C 0.3440(3) 0.5189(3) -0.21709(19) 0.0264(7) Uani 1 1 d .
C5 C 0.1954(4) 0.4903(3) -0.2529(2) 0.0343(9) Uani 1 1 d .
C6 C 0.3837(3) 0.5688(3) -0.1369(2) 0.0294(8) Uani 1 1 d .
H6 H 0.3181 0.5820 -0.1054 0.035 Uiso 1 1 calc R
C7 C 0.5209(3) 0.5991(3) -0.10323(19) 0.0291(8) Uani 1 1 d .
C8 C 0.6186(3) 0.5764(3) -0.1509(2) 0.0301(8) Uani 1 1 d .
H8 H 0.7107 0.5966 -0.1288 0.036 Uiso 1 1 calc R
C9 C 0.4958(4) 0.7344(4) 0.0251(2) 0.0390(9) Uani 1 1 d .
C10 C 0.5477(4) 0.7658(4) 0.1112(2) 0.0332(8) Uani 1 1 d .
C11 C 0.6859(4) 0.7823(4) 0.1441(2) 0.0376(9) Uani 1 1 d .
H11 H 0.7507 0.7686 0.1121 0.045 Uiso 1 1 calc R
C12 C 0.7264(4) 0.8193(4) 0.2247(2) 0.0379(9) Uani 1 1 d .
H12 H 0.8187 0.8311 0.2466 0.046 Uiso 1 1 calc R
C13 C 0.6312(4) 0.8386(4) 0.2727(2) 0.0359(9) Uani 1 1 d .
C14 C 0.4940(4) 0.8185(4) 0.2401(2) 0.0384(9) Uani 1 1 d .
H14 H 0.4294 0.8298 0.2723 0.046 Uiso 1 1 calc R
C15 C 0.4523(4) 0.7816(4) 0.1599(2) 0.0386(9) Uani 1 1 d .
H15 H 0.3598 0.7673 0.1384 0.046 Uiso 1 1 calc R
C16 C 0.6716(4) 0.8910(4) 0.3596(2) 0.0444(10) Uani 1 1 d .
C17 C 0.8205(4) 0.8676(3) 0.4782(2) 0.0320(8) Uani 1 1 d .
C18 C 0.8539(4) 0.7667(3) 0.5155(2) 0.0321(8) Uani 1 1 d .
H18 H 0.8424 0.6773 0.4873 0.038 Uiso 1 1 calc R
C19 C 0.9046(4) 0.8006(3) 0.5955(2) 0.0309(8) Uani 1 1 d .
C20 C 0.9376(4) 0.6937(4) 0.6392(2) 0.0362(9) Uani 1 1 d .
C21 C 0.9216(4) 0.9343(3) 0.6374(2) 0.0317(8) Uani 1 1 d .
H21 H 0.9555 0.9566 0.6909 0.038 Uiso 1 1 calc R
C22 C 0.8881(3) 1.0355(3) 0.59987(19) 0.0283(8) Uani 1 1 d .
C23 C 0.9071(3) 1.1800(3) 0.6459(2) 0.0306(8) Uani 1 1 d .
C24 C 0.8403(4) 1.0009(3) 0.5200(2) 0.0337(8) Uani 1 1 d .
H24 H 0.8212 1.0680 0.4941 0.040 Uiso 1 1 calc R
C25 C 0.6886(6) 0.9214(6) 0.8774(4) 0.0789(16) Uani 1 1 d .
H25 H 0.6504 0.9388 0.9222 0.095 Uiso 1 1 calc R
C26 C 0.6578(7) 0.8595(7) 0.7387(4) 0.100(2) Uani 1 1 d .
H26A H 0.7546 0.8560 0.7498 0.150 Uiso 1 1 calc R
H26B H 0.6381 0.9287 0.7120 0.150 Uiso 1 1 calc R
H26C H 0.6148 0.7744 0.7062 0.150 Uiso 1 1 calc R
C27 C 0.4609(5) 0.8729(6) 0.8052(4) 0.098(2) Uani 1 1 d .
H27A H 0.4264 0.7809 0.7806 0.147 Uiso 1 1 calc R
H27B H 0.4198 0.9300 0.7745 0.147 Uiso 1 1 calc R
H27C H 0.4392 0.8973 0.8566 0.147 Uiso 1 1 calc R
C28 C 0.7447(8) 0.3507(7) 0.4382(3) 0.124(3) Uani 1 1 d .
H28A H 0.7352 0.2664 0.3997 0.186 Uiso 1 1 calc R
H28B H 0.8397 0.3804 0.4574 0.186 Uiso 1 1 calc R
H28C H 0.7021 0.4163 0.4148 0.186 Uiso 1 1 calc R
C29 C 0.5381(8) 0.2778(10) 0.4836(5) 0.177(5) Uani 1 1 d .
H29A H 0.5104 0.2466 0.4279 0.266 Uiso 1 1 calc R
H29B H 0.4823 0.3458 0.5033 0.266 Uiso 1 1 calc R
H29C H 0.5279 0.2040 0.5071 0.266 Uiso 1 1 calc R
O1W O 0.8111(3) 0.5347(3) 0.01839(13) 0.0660(9) Uani 1 1 d G
H1B H 0.8272 0.4924 -0.0255 0.099 Uiso 1 1 d G
H1C H 0.8854 0.5557 0.0514 0.099 Uiso 1 1 d G
O2W O 0.9111(4) 0.4031(3) 0.88877(12) 0.0793(11) Uani 1 1 d G
H2B H 0.8829 0.4164 0.8440 0.119 Uiso 1 1 d G
H2C H 0.9302 0.3225 0.8835 0.119 Uiso 1 1 d G
O3W O 0.9612(4) 0.1446(3) 0.85597(13) 0.1011(14) Uani 1 1 d G
H3B H 0.9088 0.0867 0.8671 0.152 Uiso 1 1 d G
H3C H 0.9664 0.1201 0.8079 0.152 Uiso 1 1 d G
C30 C 0.1510(5) 0.8808(6) 0.8754(3) 0.0734(15) Uani 1 1 d .
H30A H 0.1353 0.9653 0.9074 0.110 Uiso 1 1 calc R
H30B H 0.1513 0.8890 0.8231 0.110 Uiso 1 1 calc R
H30C H 0.2375 0.8557 0.8964 0.110 Uiso 1 1 calc R
C31 C 0.0376(5) 0.7566(6) 0.9500(3) 0.0738(15) Uani 1 1 d .
H31A H 0.1241 0.7328 0.9720 0.111 Uiso 1 1 calc R
H31B H -0.0321 0.6853 0.9453 0.111 Uiso 1 1 calc R
H31C H 0.0171 0.8376 0.9835 0.111 Uiso 1 1 calc R
N1 N 0.7686(3) 0.8305(3) 0.39606(16) 0.0367(8) Uani 1 1 d .
H1A H 0.8017 0.7650 0.3679 0.044 Uiso 1 1 calc R
N2 N 0.5636(3) 0.6495(3) -0.02151(16) 0.0358(7) Uani 1 1 d .
H2A H 0.6377 0.6245 0.0001 0.043 Uiso 1 1 calc R
N3 N 0.6067(4) 0.8885(4) 0.8109(3) 0.0637(11) Uani 1 1 d .
N4 N 0.6801(5) 0.3340(5) 0.5024(2) 0.0834(15) Uani 1 1 d .
H4A H 0.6861 0.4150 0.5363 0.100 Uiso 1 1 calc R
H4B H 0.7286 0.2810 0.5274 0.100 Uiso 1 1 calc R
N5 N 0.0431(4) 0.7779(4) 0.8741(2) 0.0559(10) Uani 1 1 d .
H5A H -0.0376 0.8021 0.8543 0.067 Uiso 1 1 calc R
H5B H 0.0563 0.7000 0.8421 0.067 Uiso 1 1 calc R
O1 O 0.8064(2) 0.4956(3) -0.25109(15) 0.0393(6) Uani 1 1 d .
O2 O 0.6430(3) 0.4759(4) -0.35463(16) 0.0700(10) Uani 1 1 d .
O3 O 0.1612(3) 0.4341(3) -0.32489(16) 0.0437(7) Uani 1 1 d .
O4 O 0.1077(2) 0.5222(3) -0.21137(17) 0.0462(7) Uani 1 1 d .
O5 O 0.3947(3) 0.7837(3) -0.00041(16) 0.0639(9) Uani 1 1 d .
O6 O 0.6159(4) 0.9841(4) 0.39305(17) 0.0839(13) Uani 1 1 d .
O7 O 0.9125(3) 0.5712(2) 0.60148(15) 0.0389(6) Uani 1 1 d .
O8 O 0.9865(4) 0.7296(3) 0.70941(17) 0.0731(11) Uani 1 1 d .
O9 O 0.9426(3) 1.2081(3) 0.71797(15) 0.0518(8) Uani 1 1 d .
O10 O 0.8871(2) 1.2703(2) 0.60817(14) 0.0333(6) Uani 1 1 d .
O11 O 0.8156(4) 0.9316(4) 0.8863(3) 0.0993(14) Uani 1 1 d .
Zn1 Zn 0.94399(4) 0.45780(4) -0.32053(2) 0.02639(13) Uani 1 1 d .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 124.5(3) . .
O2 C1 C2 118.2(3) . .
O1 C1 C2 117.2(3) . .
C8 C2 C3 119.5(3) . .
C8 C2 C1 121.8(3) . .
C3 C2 C1 118.7(3) . .
C4 C3 C2 120.4(3) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C3 C4 C6 119.8(3) . .
C3 C4 C5 120.4(3) . .
C6 C4 C5 119.8(3) . .
O4 C5 O3 121.2(3) . .
O4 C5 C4 119.9(3) . .
O3 C5 C4 118.9(3) . .
O4 C5 Zn1 61.91(18) . 1_455
O3 C5 Zn1 59.48(18) . 1_455
C4 C5 Zn1 174.9(3) . 1_455
C4 C6 C7 120.4(3) . .
C4 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C6 C7 C8 119.3(3) . .
C6 C7 N2 121.3(3) . .
C8 C7 N2 119.4(3) . .
C2 C8 C7 120.5(3) . .
C2 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
O5 C9 N2 123.0(3) . .
O5 C9 C10 119.8(3) . .
N2 C9 C10 117.2(3) . .
C15 C10 C11 119.4(3) . .
C15 C10 C9 117.6(3) . .
C11 C10 C9 123.0(3) . .
C12 C11 C10 119.6(4) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C13 C12 C11 120.7(3) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 119.6(3) . .
C12 C13 C16 122.0(3) . .
C14 C13 C16 118.3(4) . .
C15 C14 C13 120.3(4) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C10 120.4(4) . .
C14 C15 H15 119.8 . .
C10 C15 H15 119.8 . .
O6 C16 N1 124.0(4) . .
O6 C16 C13 119.2(4) . .
N1 C16 C13 116.7(3) . .
C24 C17 C18 120.3(3) . .
C24 C17 N1 121.2(3) . .
C18 C17 N1 118.5(3) . .
C17 C18 C19 119.5(3) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C21 C19 C18 120.0(3) . .
C21 C19 C20 118.7(3) . .
C18 C19 C20 121.3(3) . .
O8 C20 O7 123.1(3) . .
O8 C20 C19 118.5(3) . .
O7 C20 C19 118.3(3) . .
C19 C21 C22 120.5(3) . .
C19 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C24 C22 C21 119.0(3) . .
C24 C22 C23 120.9(3) . .
C21 C22 C23 120.0(3) . .
O9 C23 O10 122.3(3) . .
O9 C23 C22 119.9(3) . .
O10 C23 C22 117.9(3) . .
C22 C24 C17 120.6(3) . .
C22 C24 H24 119.7 . .
C17 C24 H24 119.7 . .
O11 C25 N3 124.9(6) . .
O11 C25 H25 117.6 . .
N3 C25 H25 117.6 . .
N3 C26 H26A 109.5 . .
N3 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N3 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N3 C27 H27A 109.5 . .
N3 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N3 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N4 C28 H28A 109.5 . .
N4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N4 C29 H29A 109.5 . .
N4 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N4 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
H1B O1W H1C 109.5 . .
H2B O2W H2C 109.5 . .
H3B O3W H3C 109.5 . .
N5 C30 H30A 109.5 . .
N5 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N5 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N5 C31 H31A 109.5 . .
N5 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N5 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C16 N1 C17 124.5(3) . .
C16 N1 H1A 117.8 . .
C17 N1 H1A 117.8 . .
C9 N2 C7 124.5(3) . .
C9 N2 H2A 117.7 . .
C7 N2 H2A 117.7 . .
C25 N3 C26 121.0(5) . .
C25 N3 C27 121.8(5) . .
C26 N3 C27 117.1(5) . .
C28 N4 C29 117.4(6) . .
C28 N4 H4A 107.9 . .
C29 N4 H4A 107.9 . .
C28 N4 H4B 107.9 . .
C29 N4 H4B 107.9 . .
H4A N4 H4B 107.2 . .
C31 N5 C30 113.2(4) . .
C31 N5 H5A 108.9 . .
C30 N5 H5A 108.9 . .
C31 N5 H5B 108.9 . .
C30 N5 H5B 108.9 . .
H5A N5 H5B 107.8 . .
C1 O1 Zn1 117.6(2) . .
C5 O3 Zn1 91.1(2) . 1_455
C5 O4 Zn1 88.9(2) . 1_455
C20 O7 Zn1 107.7(2) . 1_556
C23 O10 Zn1 111.2(2) . 1_566
O1 Zn1 O7 107.52(11) . 1_554
O1 Zn1 O10 107.06(11) . 1_544
O7 Zn1 O10 100.78(10) 1_554 1_544
O1 Zn1 O3 145.39(10) . 1_655
O7 Zn1 O3 97.38(11) 1_554 1_655
O10 Zn1 O3 90.97(10) 1_544 1_655
O1 Zn1 O4 87.62(10) . 1_655
O7 Zn1 O4 121.80(10) 1_554 1_655
O10 Zn1 O4 128.52(10) 1_544 1_655
O3 Zn1 O4 58.52(10) 1_655 1_655
O1 Zn1 C5 116.70(12) . 1_655
O7 Zn1 C5 110.77(12) 1_554 1_655
O10 Zn1 C5 112.71(11) 1_544 1_655
O3 Zn1 C5 29.41(11) 1_655 1_655
O4 Zn1 C5 29.17(11) 1_655 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.233(4) .
C1 O1 1.275(4) .
C1 C2 1.511(5) .
C2 C8 1.383(5) .
C2 C3 1.390(5) .
C3 C4 1.386(5) .
C3 H3A 0.9300 .
C4 C6 1.387(5) .
C4 C5 1.500(5) .
C5 O4 1.252(4) .
C5 O3 1.262(4) .
C5 Zn1 2.568(3) 1_455
C6 C7 1.389(5) .
C6 H6 0.9300 .
C7 C8 1.397(5) .
C7 N2 1.415(4) .
C8 H8 0.9300 .
C9 O5 1.227(4) .
C9 N2 1.355(5) .
C9 C10 1.495(5) .
C10 C15 1.387(5) .
C10 C11 1.393(5) .
C11 C12 1.386(5) .
C11 H11 0.9300 .
C12 C13 1.379(5) .
C12 H12 0.9300 .
C13 C14 1.382(5) .
C13 C16 1.499(5) .
C14 C15 1.380(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O6 1.221(5) .
C16 N1 1.346(5) .
C17 C24 1.384(5) .
C17 C18 1.390(5) .
C17 N1 1.427(4) .
C18 C19 1.390(5) .
C18 H18 0.9300 .
C19 C21 1.388(5) .
C19 C20 1.515(5) .
C20 O8 1.230(4) .
C20 O7 1.270(4) .
C21 C22 1.395(5) .
C21 H21 0.9300 .
C22 C24 1.384(5) .
C22 C23 1.505(5) .
C23 O9 1.239(4) .
C23 O10 1.279(4) .
C24 H24 0.9300 .
C25 O11 1.249(6) .
C25 N3 1.288(7) .
C25 H25 0.9300 .
C26 N3 1.442(7) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N3 1.442(6) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 N4 1.449(7) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 N4 1.454(8) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
O1W H1B 0.8501 .
O1W H1C 0.8499 .
O2W H2B 0.8501 .
O2W H2C 0.8500 .
O3W H3B 0.8500 .
O3W H3C 0.8500 .
C30 N5 1.459(6) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 N5 1.437(6) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
N1 H1A 0.8600 .
N2 H2A 0.8600 .
N4 H4A 0.9000 .
N4 H4B 0.9000 .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
O1 Zn1 2.000(2) .
O3 Zn1 2.213(3) 1_455
O4 Zn1 2.266(3) 1_455
O7 Zn1 2.020(2) 1_556
O10 Zn1 2.035(2) 1_566
Zn1 O7 2.020(3) 1_554
Zn1 O10 2.035(2) 1_544
Zn1 O3 2.213(3) 1_655
Zn1 O4 2.266(3) 1_655
Zn1 C5 2.568(3) 1_655
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
N5 H5B O4 0.90 1.99 2.884(5) 169.4 1_556
N5 H5A O11 0.90 2.10 2.858(6) 141.0 1_455
N4 H4B O10 0.90 1.99 2.784(5) 146.7 1_545
N4 H4A O7 0.90 2.62 3.227(6) 125.4 .
N4 H4A O2 0.90 2.03 2.728(5) 133.2 1_556
N2 H2A O1W 0.86 2.03 2.864(4) 163.2 .
N1 H1A O3 0.86 2.09 2.902(4) 157.0 2_665
O3W H3C O9 0.85 2.01 2.683(3) 134.9 1_545
O3W H3B O11 0.85 1.93 2.769(6) 168.8 1_545
O2W H2C O3W 0.85 1.84 2.682 171.2 .
O2W H2B O1 0.85 2.11 2.942(3) 166.2 1_556
O1W H1C O2W 0.85 2.10 2.939(6) 167.4 2_766
O1W H1B O2W 0.85 1.94 2.771 165.4 1_554
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_4
O2 C1 C2 C8 -165.2(4) .
O1 C1 C2 C8 13.7(5) .
O2 C1 C2 C3 14.3(5) .
O1 C1 C2 C3 -166.8(3) .
C8 C2 C3 C4 -2.4(5) .
C1 C2 C3 C4 178.1(3) .
C2 C3 C4 C6 1.1(5) .
C2 C3 C4 C5 -179.9(3) .
C3 C4 C5 O4 -172.8(3) .
C6 C4 C5 O4 6.1(5) .
C3 C4 C5 O3 7.1(5) .
C6 C4 C5 O3 -173.9(3) .
C3 C4 C5 Zn1 -63(3) 1_455
C6 C4 C5 Zn1 116(3) 1_455
C3 C4 C6 C7 0.7(5) .
C5 C4 C6 C7 -178.3(3) .
C4 C6 C7 C8 -1.2(5) .
C4 C6 C7 N2 -179.7(3) .
C3 C2 C8 C7 1.9(5) .
C1 C2 C8 C7 -178.6(3) .
C6 C7 C8 C2 -0.1(5) .
N2 C7 C8 C2 178.4(3) .
O5 C9 C10 C15 35.3(6) .
N2 C9 C10 C15 -143.7(4) .
O5 C9 C10 C11 -143.3(4) .
N2 C9 C10 C11 37.6(5) .
C15 C10 C11 C12 -2.5(5) .
C9 C10 C11 C12 176.1(3) .
C10 C11 C12 C13 0.6(6) .
C11 C12 C13 C14 1.3(6) .
C11 C12 C13 C16 -174.1(3) .
C12 C13 C14 C15 -1.2(6) .
C16 C13 C14 C15 174.3(3) .
C13 C14 C15 C10 -0.7(6) .
C11 C10 C15 C14 2.5(6) .
C9 C10 C15 C14 -176.2(3) .
C12 C13 C16 O6 130.8(5) .
C14 C13 C16 O6 -44.7(6) .
C12 C13 C16 N1 -49.3(5) .
C14 C13 C16 N1 135.2(4) .
C24 C17 C18 C19 1.4(6) .
N1 C17 C18 C19 180.0(3) .
C17 C18 C19 C21 -0.1(5) .
C17 C18 C19 C20 177.8(3) .
C21 C19 C20 O8 -4.5(6) .
C18 C19 C20 O8 177.6(4) .
C21 C19 C20 O7 175.0(3) .
C18 C19 C20 O7 -2.9(5) .
C18 C19 C21 C22 0.0(5) .
C20 C19 C21 C22 -177.9(3) .
C19 C21 C22 C24 -1.2(5) .
C19 C21 C22 C23 -180.0(3) .
C24 C22 C23 O9 175.8(3) .
C21 C22 C23 O9 -5.5(5) .
C24 C22 C23 O10 -5.0(5) .
C21 C22 C23 O10 173.7(3) .
C21 C22 C24 C17 2.6(5) .
C23 C22 C24 C17 -178.7(3) .
C18 C17 C24 C22 -2.7(6) .
N1 C17 C24 C22 178.8(3) .
O6 C16 N1 C17 -0.7(7) .
C13 C16 N1 C17 179.5(3) .
C24 C17 N1 C16 -37.9(6) .
C18 C17 N1 C16 143.5(4) .
O5 C9 N2 C7 -5.4(6) .
C10 C9 N2 C7 173.6(3) .
C6 C7 N2 C9 -35.6(5) .
C8 C7 N2 C9 145.8(4) .
O11 C25 N3 C26 0.2(9) .
O11 C25 N3 C27 177.2(5) .
O2 C1 O1 Zn1 -1.2(5) .
C2 C1 O1 Zn1 180.0(2) .
O4 C5 O3 Zn1 5.5(4) 1_455
C4 C5 O3 Zn1 -174.4(3) 1_455
O3 C5 O4 Zn1 -5.4(3) 1_455
C4 C5 O4 Zn1 174.5(3) 1_455
O8 C20 O7 Zn1 7.1(5) 1_556
C19 C20 O7 Zn1 -172.4(3) 1_556
O9 C23 O10 Zn1 7.2(4) 1_566
C22 C23 O10 Zn1 -172.0(2) 1_566
C1 O1 Zn1 O7 46.8(3) 1_554
C1 O1 Zn1 O10 -60.8(3) 1_544
C1 O1 Zn1 O3 -179.2(2) 1_655
C1 O1 Zn1 O4 169.5(3) 1_655
C1 O1 Zn1 C5 171.9(3) 1_655
