#------------------------------------------------------------------------------
#$Date: 2020-11-12 07:12:31 +0200 (Thu, 12 Nov 2020) $
#$Revision: 259105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/86/2108683.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_2108683
loop_
_publ_author_name
'Zhang, Xiaoyu'
'Yang, Qinglin'
'Yun, Meng'
'Si, Changdai'
'An, Ning'
'Jia, Meimei'
'Liu, Jiacheng'
'Dong, Xiuyan'
_publ_section_title
;
 Seven new metal--organic frameworks assembled from semi-rigid
 polycarboxylate and auxiliary N-donor ligands: syntheses, structures and
 properties
;
_journal_coeditor_code           RM5037SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620012834
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Zn2 (C16 H6 O9) (C12 H14 N4 O2) (H2 O1)2]'
_chemical_formula_moiety         'C28 H20 N4 O11 Zn2'
_chemical_formula_sum            'C28 H20 N4 O11 Zn2'
_chemical_formula_weight         719.22
_chemical_name_systematic
Poly[diaqua[1,4-bis(1<it>H</it>-imidazol-1-yl)benzene][μ₄-3-(3,5-dicarboxylatophenoxy)phthalato]dizinc(II)]
_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                104.630(5)
_cell_angle_beta                 105.637(5)
_cell_angle_gamma                109.156(5)
_cell_formula_units_Z            2
_cell_length_a                   10.070(3)
_cell_length_b                   12.144(3)
_cell_length_c                   14.172(4)
_cell_measurement_reflns_used    1707
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.30
_cell_volume                     1461.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and 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    0.0900
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10904
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.7049
_exptl_absorpt_correction_T_min  0.6554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5073
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0831P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                3401
_reflns_number_total             5073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rm5037sup1.cif
_cod_data_source_block           2
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1461.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2108683
_publcif_datablock.id            {69bc3e6d-8b22-4284-afd8-ace7864e1254}
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4915(6) 0.3987(5) 0.1389(4) 0.0263(12) Uani 1 1 d . . .
C2 C 0.4181(6) 0.4271(4) 0.2163(4) 0.0246(12) Uani 1 1 d . . .
C3 C 0.3317(6) 0.4964(5) 0.2124(4) 0.0287(12) Uani 1 1 d . . .
C4 C 0.2764(7) 0.5224(6) 0.2905(5) 0.0385(14) Uani 1 1 d . . .
H4 H 0.2197 0.5693 0.2878 0.046 Uiso 1 1 calc R . .
C5 C 0.3033(7) 0.4805(6) 0.3723(5) 0.0411(15) Uani 1 1 d . . .
H5 H 0.2677 0.5014 0.4252 0.049 Uiso 1 1 calc R . .
C6 C 0.3828(7) 0.4076(5) 0.3757(5) 0.0374(14) Uani 1 1 d . . .
H6 H 0.4003 0.3777 0.4300 0.045 Uiso 1 1 calc R . .
C7 C 0.4366(6) 0.3797(5) 0.2958(4) 0.0288(12) Uani 1 1 d . . .
C8 C 0.4499(6) 0.1837(5) 0.2846(4) 0.0274(12) Uani 1 1 d . . .
C9 C 0.2994(6) 0.1196(5) 0.2666(4) 0.0312(13) Uani 1 1 d . . .
H9 H 0.2359 0.1607 0.2640 0.037 Uiso 1 1 calc R . .
C10 C 0.2423(6) -0.0065(5) 0.2524(5) 0.0321(13) Uani 1 1 d . . .
C11 C 0.3354(6) -0.0688(5) 0.2545(5) 0.0349(14) Uani 1 1 d . . .
H11 H 0.2963 -0.1536 0.2444 0.042 Uiso 1 1 calc R . .
C12 C 0.4855(6) -0.0055(5) 0.2714(5) 0.0347(13) Uani 1 1 d . . .
C13 C 0.5427(7) 0.1205(6) 0.2871(5) 0.0377(14) Uani 1 1 d . . .
H13 H 0.6448 0.1637 0.2995 0.045 Uiso 1 1 calc R . .
C14 C 0.5842(7) -0.0747(6) 0.2732(5) 0.0408(15) Uani 1 1 d . . .
C15 C 0.7092(6) 0.4617(5) -0.1215(5) 0.0302(13) Uani 1 1 d . . .
C16 C 1.0811(7) -0.0774(5) 0.2381(5) 0.0370(14) Uani 1 1 d . . .
C17 C 0.6929(8) 0.2076(6) 0.1082(6) 0.057(2) Uani 1 1 d . . .
H17 H 0.6275 0.2170 0.1418 0.068 Uiso 1 1 calc R . .
C18 C 0.7461(8) 0.1191(6) 0.1032(6) 0.055(2) Uani 1 1 d . . .
H18 H 0.7237 0.0562 0.1304 0.065 Uiso 1 1 calc R . .
C19 C 0.8377(6) 0.2389(5) 0.0241(5) 0.0336(14) Uani 1 1 d . . .
H19 H 0.8926 0.2730 -0.0127 0.040 Uiso 1 1 calc R . .
C20 C 1.0664(7) 0.1284(5) 0.0269(5) 0.0349(14) Uani 1 1 d . . .
H20 H 1.1110 0.2151 0.0452 0.042 Uiso 1 1 calc R . .
C21 C 0.9230(6) 0.0691(5) 0.0240(4) 0.0291(12) Uani 1 1 d . . .
C22 C 0.8565(6) -0.0574(5) -0.0020(4) 0.0340(14) Uani 1 1 d . . .
H22 H 0.7593 -0.0959 -0.0030 0.041 Uiso 1 1 calc R . .
C23 C 0.8674(8) -0.1469(6) 0.4833(5) 0.0461(17) Uani 1 1 d . . .
H23 H 0.8478 -0.0788 0.5114 0.055 Uiso 1 1 calc R . .
C24 C 0.9040(8) -0.2181(6) 0.5344(5) 0.0473(17) Uani 1 1 d . . .
H24 H 0.9149 -0.2082 0.6037 0.057 Uiso 1 1 calc R . .
C25 C 0.8972(7) -0.2863(5) 0.3751(5) 0.0380(15) Uani 1 1 d . . .
H25 H 0.9030 -0.3334 0.3147 0.046 Uiso 1 1 calc R . .
C26 C 0.9618(6) -0.4063(5) 0.4817(4) 0.0296(13) Uani 1 1 d . . .
C27 C 1.0523(7) -0.3881(6) 0.5818(5) 0.0391(15) Uani 1 1 d . . .
H27 H 1.0864 -0.3125 0.6375 0.047 Uiso 1 1 calc R . .
C28 C 1.0927(7) -0.4810(6) 0.6000(5) 0.0412(15) Uani 1 1 d . . .
H28 H 1.1563 -0.4675 0.6671 0.049 Uiso 1 1 calc R . .
N1 N 0.7477(5) 0.2812(4) 0.0574(4) 0.0341(11) Uani 1 1 d . . .
N2 N 0.8408(5) 0.1415(4) 0.0495(4) 0.0327(11) Uani 1 1 d . . .
N3 N 0.8634(5) -0.1898(4) 0.3836(4) 0.0350(12) Uani 1 1 d . . .
N4 N 0.9225(5) -0.3084(4) 0.4656(4) 0.0341(11) Uani 1 1 d . . .
O1 O 0.6303(4) 0.4719(3) 0.1672(3) 0.0322(9) Uani 1 1 d . . .
O2 O 0.4170(4) 0.3043(3) 0.0567(3) 0.0386(10) Uani 1 1 d . . .
O3 O 0.5201(4) 0.3080(3) 0.2968(3) 0.0354(10) Uani 1 1 d . . .
O4 O 0.5403(5) -0.1796(4) 0.2769(5) 0.0642(15) Uani 1 1 d . . .
O5 O 0.7171(5) -0.0153(4) 0.2749(4) 0.0481(12) Uani 1 1 d . . .
O6 O 0.6273(4) 0.4584(3) -0.0673(3) 0.0329(9) Uani 1 1 d . . .
O7 O 0.8201(4) 0.4367(4) -0.1011(3) 0.0413(10) Uani 1 1 d . . .
O8 O 0.9352(4) 0.5673(3) 0.1452(3) 0.0407(10) Uani 1 1 d D . .
H8A H 0.9380 0.6398 0.1527 0.061 Uiso 1 1 d RD . .
H8C H 0.9916 0.5542 0.1128 0.061 Uiso 1 1 d R . .
O9 O 1.0066(4) -0.0153(3) 0.2600(3) 0.0357(10) Uani 1 1 d . . .
O10 O 1.0283(5) -0.1915(4) 0.2100(5) 0.085(2) Uani 1 1 d . . .
O11 O 0.6914(4) -0.2870(4) 0.1399(3) 0.0441(11) Uani 1 1 d . . .
H11A H 0.6657 -0.2699 0.0851 0.066 Uiso 1 1 d R . .
H11C H 0.6120 -0.3291 0.1478 0.066 Uiso 1 1 d R . .
Zn1 Zn 0.72012(7) 0.43640(5) 0.06174(5) 0.0278(2) Uani 1 1 d . . .
Zn2 Zn 0.81860(7) -0.12623(6) 0.26728(5) 0.0309(2) 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
_geom_angle_publ_flag
O2 C1 O1 124.7(5) . . ?
O2 C1 C2 119.0(5) . . ?
O1 C1 C2 116.2(5) . . ?
C7 C2 C3 117.9(5) . . ?
C7 C2 C1 117.6(4) . . ?
C3 C2 C1 124.5(5) . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 C15 119.0(5) . 2_665 ?
C2 C3 C15 121.2(5) . 2_665 ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 118.4(5) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C2 C7 O3 117.1(5) . . ?
C2 C7 C6 122.2(5) . . ?
O3 C7 C6 120.6(5) . . ?
C9 C8 O3 125.8(5) . . ?
C9 C8 C13 119.3(5) . . ?
O3 C8 C13 114.9(5) . . ?
C8 C9 C10 119.8(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 C16 118.4(5) . 1_455 ?
C9 C10 C16 121.2(5) . 1_455 ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 C14 119.1(5) . . ?
C13 C12 C14 121.3(5) . . ?
C12 C13 C8 120.9(5) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
O4 C14 O5 123.3(5) . . ?
O4 C14 C12 120.7(5) . . ?
O5 C14 C12 116.0(5) . . ?
O7 C15 O6 123.4(5) . . ?
O7 C15 C3 120.1(5) . 2_665 ?
O6 C15 C3 116.5(5) . 2_665 ?
O10 C16 O9 122.6(5) . . ?
O10 C16 C10 119.1(5) . 1_655 ?
O9 C16 C10 118.2(5) . 1_655 ?
C18 C17 N1 110.6(6) . . ?
C18 C17 H17 124.7 . . ?
N1 C17 H17 124.7 . . ?
C17 C18 N2 105.3(5) . . ?
C17 C18 H18 127.4 . . ?
N2 C18 H18 127.4 . . ?
N1 C19 N2 111.7(5) . . ?
N1 C19 H19 124.1 . . ?
N2 C19 H19 124.1 . . ?
C21 C20 C22 118.9(5) . 2_755 ?
C21 C20 H20 120.6 . . ?
C22 C20 H20 120.6 2_755 . ?
C22 C21 C20 121.4(5) . . ?
C22 C21 N2 119.0(5) . . ?
C20 C21 N2 119.6(5) . . ?
C21 C22 C20 119.8(5) . 2_755 ?
C21 C22 H22 120.1 . . ?
C20 C22 H22 120.1 2_755 . ?
C24 C23 N3 109.3(5) . . ?
C24 C23 H23 125.4 . . ?
N3 C23 H23 125.4 . . ?
C23 C24 N4 107.3(6) . . ?
C23 C24 H24 126.4 . . ?
N4 C24 H24 126.4 . . ?
N3 C25 N4 111.1(5) . . ?
N3 C25 H25 124.4 . . ?
N4 C25 H25 124.4 . . ?
C28 C26 C27 120.0(5) 2_746 . ?
C28 C26 N4 120.9(5) 2_746 . ?
C27 C26 N4 119.1(5) . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C26 C28 C27 119.4(5) 2_746 . ?
C26 C28 H28 120.3 2_746 . ?
C27 C28 H28 120.3 . . ?
C19 N1 C17 105.3(5) . . ?
C19 N1 Zn1 130.0(4) . . ?
C17 N1 Zn1 123.8(4) . . ?
C19 N2 C18 107.1(4) . . ?
C19 N2 C21 127.5(5) . . ?
C18 N2 C21 125.4(5) . . ?
C25 N3 C23 106.4(5) . . ?
C25 N3 Zn2 123.6(4) . . ?
C23 N3 Zn2 130.0(4) . . ?
C25 N4 C24 106.0(5) . . ?
C25 N4 C26 124.7(5) . . ?
C24 N4 C26 129.3(5) . . ?
C1 O1 Zn1 115.1(3) . . ?
C8 O3 C7 119.2(4) . . ?
C14 O5 Zn2 108.8(4) . . ?
C15 O6 Zn1 110.6(3) . . ?
Zn1 O8 H8A 109.5 . . ?
Zn1 O8 H8C 109.5 . . ?
H8A O8 H8C 109.5 . . ?
C16 O9 Zn2 109.5(3) . . ?
Zn2 O11 H11A 109.4 . . ?
Zn2 O11 H11C 109.3 . . ?
H11A O11 H11C 109.5 . . ?
O6 Zn1 O1 113.55(16) . . ?
O6 Zn1 N1 121.23(18) . . ?
O1 Zn1 N1 107.28(17) . . ?
O6 Zn1 O8 111.78(17) . . ?
O1 Zn1 O8 99.47(16) . . ?
N1 Zn1 O8 100.68(17) . . ?
O5 Zn2 O9 99.01(16) . . ?
O5 Zn2 N3 119.1(2) . . ?
O9 Zn2 N3 112.11(18) . . ?
O5 Zn2 O11 110.99(18) . . ?
O9 Zn2 O11 114.37(17) . . ?
N3 Zn2 O11 101.94(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.235(6) . ?
C1 O1 1.268(6) . ?
C1 C2 1.510(8) . ?
C2 C7 1.387(7) . ?
C2 C3 1.395(7) . ?
C3 C4 1.381(8) . ?
C3 C15 1.506(8) 2_665 ?
C4 C5 1.377(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(8) . ?
C6 H6 0.9300 . ?
C7 O3 1.395(6) . ?
C8 C9 1.374(7) . ?
C8 O3 1.381(6) . ?
C8 C13 1.389(7) . ?
C9 C10 1.386(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(7) . ?
C10 C16 1.494(8) 1_455 ?
C11 C12 1.372(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(8) . ?
C12 C14 1.497(7) . ?
C13 H13 0.9300 . ?
C14 O4 1.223(7) . ?
C14 O5 1.285(7) . ?
C15 O7 1.231(6) . ?
C15 O6 1.268(7) . ?
C15 C3 1.506(8) 2_665 ?
C16 O10 1.219(7) . ?
C16 O9 1.268(6) . ?
C16 C10 1.494(8) 1_655 ?
C17 C18 1.345(8) . ?
C17 N1 1.355(8) . ?
C17 H17 0.9300 . ?
C18 N2 1.374(8) . ?
C18 H18 0.9300 . ?
C19 N1 1.312(7) . ?
C19 N2 1.328(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(8) . ?
C20 C22 1.380(7) 2_755 ?
C20 H20 0.9300 . ?
C21 C22 1.360(7) . ?
C21 N2 1.438(6) . ?
C22 C20 1.380(7) 2_755 ?
C22 H22 0.9300 . ?
C23 C24 1.338(8) . ?
C23 N3 1.361(8) . ?
C23 H23 0.9300 . ?
C24 N4 1.370(8) . ?
C24 H24 0.9300 . ?
C25 N3 1.309(7) . ?
C25 N4 1.351(7) . ?
C25 H25 0.9300 . ?
C26 C28 1.371(8) 2_746 ?
C26 C27 1.381(8) . ?
C26 N4 1.420(6) . ?
C27 C28 1.377(8) . ?
C27 H27 0.9300 . ?
C28 C26 1.371(8) 2_746 ?
C28 H28 0.9300 . ?
N1 Zn1 1.982(4) . ?
N3 Zn2 1.997(5) . ?
O1 Zn1 1.974(4) . ?
O5 Zn2 1.939(4) . ?
O6 Zn1 1.944(4) . ?
O8 Zn1 2.006(4) . ?
O8 H8A 0.8500 . ?
O8 H8C 0.8500 . ?
O9 Zn2 1.978(4) . ?
O11 Zn2 2.011(4) . ?
O11 H11A 0.8500 . ?
O11 H11C 0.8500 . ?
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
_geom_torsion_publ_flag
O2 C1 C2 C7 91.6(6) . . . . ?
O1 C1 C2 C7 -84.7(6) . . . . ?
O2 C1 C2 C3 -87.6(6) . . . . ?
O1 C1 C2 C3 96.1(6) . . . . ?
C7 C2 C3 C4 4.2(8) . . . . ?
C1 C2 C3 C4 -176.6(5) . . . . ?
C7 C2 C3 C15 -172.8(5) . . . 2_665 ?
C1 C2 C3 C15 6.4(8) . . . 2_665 ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C15 C3 C4 C5 176.4(5) 2_665 . . . ?
C3 C4 C5 C6 -2.0(9) . . . . ?
C4 C5 C6 C7 1.0(9) . . . . ?
C3 C2 C7 O3 178.4(4) . . . . ?
C1 C2 C7 O3 -0.8(7) . . . . ?
C3 C2 C7 C6 -5.4(8) . . . . ?
C1 C2 C7 C6 175.4(5) . . . . ?
C5 C6 C7 C2 2.8(8) . . . . ?
C5 C6 C7 O3 178.9(5) . . . . ?
O3 C8 C9 C10 177.9(5) . . . . ?
C13 C8 C9 C10 0.7(8) . . . . ?
C8 C9 C10 C11 -1.0(9) . . . . ?
C8 C9 C10 C16 176.9(5) . . . 1_455 ?
C9 C10 C11 C12 0.4(9) . . . . ?
C16 C10 C11 C12 -177.6(6) 1_455 . . . ?
C10 C11 C12 C13 0.5(9) . . . . ?
C10 C11 C12 C14 -179.9(5) . . . . ?
C11 C12 C13 C8 -0.8(9) . . . . ?
C14 C12 C13 C8 179.6(5) . . . . ?
C9 C8 C13 C12 0.2(8) . . . . ?
O3 C8 C13 C12 -177.3(5) . . . . ?
C11 C12 C14 O4 -11.9(9) . . . . ?
C13 C12 C14 O4 167.7(6) . . . . ?
C11 C12 C14 O5 170.8(6) . . . . ?
C13 C12 C14 O5 -9.6(9) . . . . ?
N1 C17 C18 N2 1.6(9) . . . . ?
C22 C20 C21 C22 0.5(10) 2_755 . . . ?
C22 C20 C21 N2 -179.9(5) 2_755 . . . ?
C20 C21 C22 C20 -0.5(10) . . . 2_755 ?
N2 C21 C22 C20 179.9(5) . . . 2_755 ?
N3 C23 C24 N4 -0.4(8) . . . . ?
C28 C26 C27 C28 2.0(10) 2_746 . . . ?
N4 C26 C27 C28 -179.9(5) . . . . ?
C26 C27 C28 C26 -2.0(10) . . . 2_746 ?
N2 C19 N1 C17 1.0(7) . . . . ?
N2 C19 N1 Zn1 170.1(4) . . . . ?
C18 C17 N1 C19 -1.7(8) . . . . ?
C18 C17 N1 Zn1 -171.6(5) . . . . ?
N1 C19 N2 C18 -0.1(7) . . . . ?
N1 C19 N2 C21 178.2(5) . . . . ?
C17 C18 N2 C19 -0.9(8) . . . . ?
C17 C18 N2 C21 -179.3(5) . . . . ?
C22 C21 N2 C19 -141.7(6) . . . . ?
C20 C21 N2 C19 38.7(8) . . . . ?
C22 C21 N2 C18 36.3(9) . . . . ?
C20 C21 N2 C18 -143.4(7) . . . . ?
N4 C25 N3 C23 0.3(7) . . . . ?
N4 C25 N3 Zn2 179.8(4) . . . . ?
C24 C23 N3 C25 0.1(7) . . . . ?
C24 C23 N3 Zn2 -179.4(4) . . . . ?
N3 C25 N4 C24 -0.5(7) . . . . ?
N3 C25 N4 C26 -179.9(5) . . . . ?
C23 C24 N4 C25 0.6(7) . . . . ?
C23 C24 N4 C26 179.9(5) . . . . ?
C28 C26 N4 C25 -32.7(9) 2_746 . . . ?
C27 C26 N4 C25 149.2(6) . . . . ?
C28 C26 N4 C24 148.1(7) 2_746 . . . ?
C27 C26 N4 C24 -30.0(9) . . . . ?
O2 C1 O1 Zn1 6.4(7) . . . . ?
C2 C1 O1 Zn1 -177.5(3) . . . . ?
C9 C8 O3 C7 2.9(8) . . . . ?
C13 C8 O3 C7 -179.8(5) . . . . ?
C2 C7 O3 C8 -118.2(5) . . . . ?
C6 C7 O3 C8 65.5(7) . . . . ?
O4 C14 O5 Zn2 6.6(8) . . . . ?
C12 C14 O5 Zn2 -176.2(4) . . . . ?
O7 C15 O6 Zn1 9.3(6) . . . . ?
C3 C15 O6 Zn1 -168.3(4) 2_665 . . . ?
O10 C16 O9 Zn2 10.7(8) . . . . ?
C10 C16 O9 Zn2 -166.5(4) 1_655 . . . ?
C15 O6 Zn1 O1 165.7(3) . . . . ?
C15 O6 Zn1 N1 -64.3(4) . . . . ?
C15 O6 Zn1 O8 54.1(4) . . . . ?
C1 O1 Zn1 O6 64.0(4) . . . . ?
C1 O1 Zn1 N1 -72.7(4) . . . . ?
C1 O1 Zn1 O8 -177.1(3) . . . . ?
C19 N1 Zn1 O6 68.4(6) . . . . ?
C17 N1 Zn1 O6 -124.4(5) . . . . ?
C19 N1 Zn1 O1 -158.9(5) . . . . ?
C17 N1 Zn1 O1 8.3(6) . . . . ?
C19 N1 Zn1 O8 -55.4(6) . . . . ?
C17 N1 Zn1 O8 111.8(5) . . . . ?
C14 O5 Zn2 O9 175.8(4) . . . . ?
C14 O5 Zn2 N3 -62.6(5) . . . . ?
C14 O5 Zn2 O11 55.2(5) . . . . ?
C16 O9 Zn2 O5 -170.0(4) . . . . ?
C16 O9 Zn2 N3 63.4(4) . . . . ?
C16 O9 Zn2 O11 -52.0(4) . . . . ?
C25 N3 Zn2 O5 163.1(4) . . . . ?
C23 N3 Zn2 O5 -17.4(6) . . . . ?
C25 N3 Zn2 O9 -82.1(5) . . . . ?
C23 N3 Zn2 O9 97.4(6) . . . . ?
C25 N3 Zn2 O11 40.7(5) . . . . ?
C23 N3 Zn2 O11 -139.9(5) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.500 136 37 ' '

_cod_database_fobs_code 2108683
