#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:33:24 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/62/4346216.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_4346216
loop_
_publ_author_name
'Toma, Oksana'
'Mercier, Nicolas'
'Allain, Magali'
'Kassiba, Abdel Adi'
'Bellat, Jean-Pierre'
'Weber, Guy'
'Bezverkhyy, Igor'
_publ_section_title
;
 Photo- and thermochromic and adsorption properties of porous coordination
 polymers based on bipyridinium carboxylate ligands.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8923
_journal_page_last               8930
_journal_paper_doi               10.1021/acs.inorgchem.5b00975
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C39 H39 N3 O17 Zn3'
_chemical_formula_sum            'C39 H39 N3 O17 Zn3'
_chemical_formula_weight         1017.84
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-15T09:53:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.84(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.497(1)
_cell_length_b                   33.542(3)
_cell_length_c                   12.106(1)
_cell_measurement_reflns_used    4616
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.08
_cell_measurement_theta_min      4.278
_cell_volume                     4165.5(7)
_computing_cell_refinement
'crysalispro, agilent technologies, v1.171.37.31'
_computing_data_collection
'crysalispro, agilent technologies, v1.171.37.31'
_computing_data_reduction
'crysalispro, agilent technologies, v1.171.37.31'
_computing_molecular_graphics    'diamond 3.2i (crystal impact gbr 2005)'
_computing_publication_material  'wingx publication routines (farrugia, 1999)'
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_computing_structure_solution    'shelxs-97 (sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.229
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'supernova, dual, cu at zero, atlass2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           cuk\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15727
_diffrn_reflns_theta_full        67
_diffrn_reflns_theta_max         76.08
_diffrn_reflns_theta_min         4.51
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        crysalispro, agilent technologies,
        version 1.171.37.31 (release 14-01-2014 crysalis171 .net)
        (compiled jan 14 2014,18:38:05)
        empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
The unit cell contains dimethylformamide and water molecules which were not
 modelled but the corresponding scattering contribution were take into account
 using SQUEEZE/PLATON procedure. The unit cell contains 2 voids of total volume
 of 686 A3 containing about 154 electrons which can be attributed, in agreement
 with thermal analysis to approximately 4 dimethylformamide and 4 water
 molecules. The solvent composition was included in the calculation of the
 empirical formula, formula weight, density, linear absorption coefficient and
 F(000).
;
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+21.3662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                6482
_reflns_number_total             8211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00975_si_002.cif
_cod_data_source_block           compound_(2)
_cod_original_cell_volume        4165.6(7)
_cod_database_code               4346216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
C1 C 0.9732(6) 0.1126(2) 0.6817(6) 0.0454(17) Uani 1 d .
H1 H 1.0114 0.107 0.7661 0.054 Uiso 1 calc R
C2 C 1.0481(6) 0.1086(2) 0.6195(6) 0.0454(17) Uani 1 d .
H2 H 1.1349 0.1008 0.661 0.054 Uiso 1 calc R
C3 C 0.9908(5) 0.1165(2) 0.4948(6) 0.0367(14) Uani 1 d .
C4 C 0.8636(6) 0.1276(2) 0.4364(6) 0.0461(17) Uani 1 d .
H4 H 0.8229 0.1327 0.3518 0.055 Uiso 1 calc R
C5 C 0.7957(6) 0.1314(2) 0.5060(6) 0.0409(15) Uani 1 d .
H5 H 0.709 0.1395 0.4663 0.049 Uiso 1 calc R
C6 C 1.0700(5) 0.1148(2) 0.4225(6) 0.0371(14) Uani 1 d .
C7 C 1.1666(6) 0.0863(2) 0.4473(7) 0.0458(16) Uani 1 d .
H7 H 1.1863 0.0678 0.5104 0.055 Uiso 1 calc R
C8 C 1.2325(6) 0.0861(2) 0.3760(7) 0.0472(17) Uani 1 d .
H8 H 1.2938 0.0663 0.3887 0.057 Uiso 1 calc R
C9 C 1.1183(6) 0.1422(2) 0.2673(6) 0.0435(16) Uani 1 d .
H9 H 1.1029 0.1616 0.2073 0.052 Uiso 1 calc R
C10 C 1.0475(6) 0.1427(2) 0.3323(6) 0.0447(16) Uani 1 d .
H10 H 0.9837 0.1621 0.3153 0.054 Uiso 1 calc R
C11 C 1.2836(6) 0.1146(2) 0.2165(6) 0.0408(15) Uani 1 d .
H11 H 0.649 0.1801 0.8372 0.061 Uiso 1 d R
C12 C 1.4168(6) 0.1104(3) 0.2777(7) 0.0502(19) Uani 1 d .
H12 H 1.4607 0.1073 0.3631 0.06 Uiso 1 calc R
C13 C 1.4832(6) 0.1112(3) 0.2050(7) 0.0516(19) Uani 1 d .
H13 H 1.5733 0.1082 0.2422 0.062 Uiso 1 calc R
C14 C 1.4156(6) 0.1163(2) 0.0783(7) 0.0457(16) Uani 1 d .
C15 C 1.2832(7) 0.1203(3) 0.0214(6) 0.056(2) Uani 1 d .
H15 H 1.239 0.124 -0.0638 0.067 Uiso 1 calc R
C16 C 1.2139(6) 0.1189(3) 0.0912(6) 0.0498(19) Uani 1 d .
H16 H 1.1235 0.1209 0.0536 0.06 Uiso 1 calc R
C17 C 1.4861(6) 0.1195(2) -0.0023(7) 0.0442(16) Uani 1 d .
C18 C 0.3184(6) 0.1823(2) 0.5591(7) 0.0466(17) Uani 1 d .
C19 C 0.2162(6) 0.2145(2) 0.5228(7) 0.0442(16) Uani 1 d .
C20 C 0.1457(6) 0.2192(2) 0.5903(7) 0.0465(16) Uani 1 d .
H20 H 0.1585 0.2019 0.6547 0.056 Uiso 1 calc R
C21 C 0.0566(6) 0.2500(2) 0.5600(7) 0.0455(16) Uani 1 d .
H21 H 0.0102 0.2535 0.6054 0.055 Uiso 1 calc R
C22 C 0.0355(6) 0.27574(19) 0.4635(6) 0.0363(13) Uani 1 d .
C23 C 0.1037(6) 0.2697(2) 0.3935(7) 0.0458(16) Uani 1 d .
H23 H 0.0875 0.286 0.3258 0.055 Uiso 1 calc R
C24 C 0.1945(6) 0.2397(2) 0.4255(7) 0.0491(17) Uani 1 d .
H24 H 0.2419 0.2364 0.3809 0.059 Uiso 1 calc R
C25 C -0.0602(5) 0.30906(19) 0.4318(6) 0.0349(13) Uani 1 d .
C26 C 0.5350(5) 0.07371(18) 0.6332(6) 0.0352(13) Uani 1 d .
C27 C 0.5192(5) 0.03532(18) 0.5669(6) 0.0343(13) Uani 1 d .
C28 C 0.4348(6) 0.00619(18) 0.5709(6) 0.0372(14) Uani 1 d .
H28 H 0.3913 0.0104 0.6186 0.045 Uiso 1 calc R
C29 C 0.5851(6) 0.02875(19) 0.4951(7) 0.0399(15) Uani 1 d .
H29 H 0.6419 0.0479 0.4921 0.048 Uiso 1 calc R
C30 C 0.8655(5) 0.07688(19) 0.9485(6) 0.0361(13) Uani 1 d .
C31 C 0.9370(6) 0.0371(2) 0.9770(6) 0.0375(14) Uani 1 d .
C32 C 0.9973(6) 0.0218(2) 1.0958(7) 0.0437(15) Uani 1 d .
H32 H 0.9956 0.0362 1.1607 0.052 Uiso 1 calc R
C33 C 0.9399(6) 0.0147(2) 0.8805(7) 0.0442(16) Uani 1 d .
H33 H 0.8993 0.0244 0.7999 0.053 Uiso 1 calc R
C34 C 0.7612(8) 0.2156(2) 1.1655(8) 0.0555(19) Uani 1 d .
H34 H 0.7872 0.2257 1.2448 0.067 Uiso 1 calc R
C38A C 0.492(2) 0.2520(8) 0.806(2) 0.085(5) Uani 0.5 d P
H38A H 0.4262 0.2315 0.7667 0.102 Uiso 0.5 calc PR
H38B H 0.4874 0.2615 0.8795 0.102 Uiso 0.5 calc PR
C38B C 0.538(2) 0.2611(8) 0.757(2) 0.085(5) Uani 0.5 d P
H38C H 0.499 0.2483 0.6762 0.102 Uiso 0.5 calc PR
H38D H 0.5795 0.2853 0.7479 0.102 Uiso 0.5 calc PR
C39B C 0.427(3) 0.2738(12) 0.785(4) 0.177(15) Uani 0.5 d P
H39A H 0.3684 0.2911 0.7212 0.266 Uiso 0.5 calc PR
H39B H 0.4618 0.2875 0.8633 0.266 Uiso 0.5 calc PR
H39C H 0.3802 0.2505 0.7899 0.266 Uiso 0.5 calc PR
C39A C 0.476(3) 0.2872(11) 0.713(4) 0.177(15) Uani 0.5 d P
H39D H 0.3922 0.2995 0.6869 0.266 Uiso 0.5 calc PR
H39E H 0.4829 0.2768 0.6426 0.266 Uiso 0.5 calc PR
H39F H 0.5432 0.3066 0.7543 0.266 Uiso 0.5 calc PR
N1 N 0.8489(4) 0.12398(16) 0.6263(4) 0.0318(10) Uani 1 d .
N2 N 1.2099(4) 0.11419(18) 0.2881(5) 0.0370(12) Uani 1 d .
O1 O 1.6068(4) 0.11776(18) 0.0486(5) 0.0534(13) Uani 1 d .
O2 O 1.4133(5) 0.1225(2) -0.1144(5) 0.0661(17) Uani 1 d .
O3 O 0.3304(4) 0.16151(15) 0.6509(5) 0.0535(13) Uani 1 d .
O4 O 0.3807(5) 0.17762(18) 0.4984(5) 0.0604(15) Uani 1 d .
O5 O -0.0868(4) 0.32093(14) 0.5157(4) 0.0406(10) Uani 1 d .
O6 O -0.1040(4) 0.32267(15) 0.3251(4) 0.0455(11) Uani 1 d .
O7 O 0.5937(4) 0.10164(12) 0.6103(4) 0.0349(9) Uani 1 d .
O8 O 0.4833(4) 0.07616(13) 0.7055(4) 0.0409(10) Uani 1 d .
O9 O 0.8263(4) 0.08962(14) 0.8420(4) 0.0462(11) Uani 1 d .
O10 O 0.8519(4) 0.09381(13) 1.0383(4) 0.0382(10) Uani 1 d .
O11 O 0.6452(3) 0.15645(12) 0.8333(4) 0.0303(8) Uani 1 d .
O12 O 0.7784(5) 0.17832(16) 1.1582(5) 0.0526(12) Uani 1 d .
O13 O 0.7146(6) 0.23987(17) 1.0806(6) 0.0677(16) Uani 1 d .
O14 O 0.6445(4) 0.18325(12) 0.5983(4) 0.0357(9) Uani 1 d .
H14B H 0.5615 0.1828 0.5558 0.053 Uiso 1 d R
H14A H 0.6829 0.2099 0.6083 0.053 Uiso 1 d R
O15 O 0.6354(6) 0.23643(16) 0.8360(6) 0.0648(15) Uani 1 d .
H15A H 0.6719 0.2476 0.9118 0.097 Uiso 1 d R
Zn1 Zn 0.74584(6) 0.13947(2) 0.73011(7) 0.02700(18) Uani 1 d .
Zn2 Zn 0.47635(7) 0.13019(2) 0.76194(7) 0.03058(19) Uani 1 d .
Zn3 Zn 0.75869(7) 0.14582(2) 1.01157(7) 0.0325(2) Uani 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N1 C1 C2 123.0(6) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 118.2(6) . .
C3 C2 H2 120.9 . .
C1 C2 H2 120.9 . .
C4 C3 C2 119.6(6) . .
C4 C3 C6 119.6(6) . .
C2 C3 C6 120.7(5) . .
C3 C4 C5 118.6(6) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 122.9(6) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C10 C6 C7 119.1(6) . .
C10 C6 C3 119.1(6) . .
C7 C6 C3 121.8(6) . .
C8 C7 C6 118.5(7) . .
C8 C7 H7 120.8 . .
C6 C7 H7 120.8 . .
N2 C8 C7 121.5(7) . .
N2 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
N2 C9 C10 121.4(6) . .
N2 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C9 C10 C6 120.2(6) . .
C9 C10 H10 119.9 . .
C6 C10 H10 119.9 . .
C16 C11 C12 124.1(6) . .
C16 C11 N2 117.0(5) . .
C12 C11 N2 118.9(6) . .
C11 C12 C13 116.8(6) . .
C11 C12 H12 121.6 . .
C13 C12 H12 121.6 . .
C14 C13 C12 120.4(6) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C15 C14 C13 120.9(6) . .
C15 C14 C17 117.6(6) . .
C13 C14 C17 121.5(6) . .
C14 C15 C16 120.1(6) . .
C14 C15 H15 120 . .
C16 C15 H15 120 . .
C11 C16 C15 117.8(6) . .
C11 C16 H16 121.1 . .
C15 C16 H16 121.1 . .
O2 C17 O1 126.9(6) . .
O2 C17 C14 114.6(5) . .
O1 C17 C14 118.5(6) . .
O4 C18 O3 125.9(7) . .
O4 C18 C19 119.8(7) . .
O3 C18 C19 114.3(6) . .
C24 C19 C20 120.1(6) . .
C24 C19 C18 120.4(6) . .
C20 C19 C18 119.5(7) . .
C21 C20 C19 119.1(7) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C20 C21 C22 121.1(6) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C21 C22 C23 119.2(6) . .
C21 C22 C25 120.8(6) . .
C23 C22 C25 120.0(6) . .
C24 C23 C22 119.6(7) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C23 C24 C19 120.8(7) . .
C23 C24 H24 119.6 . .
C19 C24 H24 119.6 . .
O6 C25 O5 126.4(6) . .
O6 C25 C22 116.7(6) . .
O5 C25 C22 116.9(6) . .
O7 C26 O8 124.9(6) . .
O7 C26 C27 118.3(6) . .
O8 C26 C27 116.7(5) . .
C28 C27 C29 119.4(6) . .
C28 C27 C26 120.5(6) . .
C29 C27 C26 120.1(5) . .
C29 C28 C27 120.8(6) 3_656 .
C29 C28 H28 119.6 3_656 .
C27 C28 H28 119.6 . .
C28 C29 C27 119.9(6) 3_656 .
C28 C29 H29 120.1 3_656 .
C27 C29 H29 120.1 . .
O9 C30 O10 126.8(6) . .
O9 C30 C31 116.4(6) . .
O10 C30 C31 116.8(5) . .
C32 C31 C33 118.5(6) . .
C32 C31 C30 121.9(6) . .
C33 C31 C30 119.6(6) . .
C33 C32 C31 121.0(7) 3_757 .
C33 C32 H32 119.5 3_757 .
C31 C32 H32 119.5 . .
C32 C33 C31 120.5(6) 3_757 .
C32 C33 H33 119.8 3_757 .
C31 C33 H33 119.8 . .
O13 C34 O12 127.9(8) . .
O13 C34 H34 116.1 . .
O12 C34 H34 116.1 . .
C39A C38A O15 100(2) . .
C39A C38A H38A 111.7 . .
O15 C38A H38A 111.7 . .
C39A C38A H38B 111.7 . .
O15 C38A H38B 111.7 . .
H38A C38A H38B 109.5 . .
O15 C38B C39B 120(2) . .
O15 C38B H38C 107.2 . .
C39B C38B H38C 107.2 . .
O15 C38B H38D 107.2 . .
C39B C38B H38D 107.2 . .
H38C C38B H38D 106.8 . .
C38B C39B H39A 109.5 . .
C38B C39B H39B 109.5 . .
H39A C39B H39B 109.5 . .
C38B C39B H39C 109.5 . .
H39A C39B H39C 109.5 . .
H39B C39B H39C 109.5 . .
C38A C39A H39D 109.5 . .
C38A C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C38A C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
C5 N1 C1 117.8(5) . .
C5 N1 Zn1 119.7(4) . .
C1 N1 Zn1 121.7(4) . .
C9 N2 C8 119.1(5) . .
C9 N2 C11 119.8(6) . .
C8 N2 C11 121.1(6) . .
C17 O1 Zn3 133.8(5) . 1_654
C17 O2 Zn2 123.5(4) . 1_654
C18 O3 Zn2 129.0(4) . .
C25 O5 Zn3 132.2(4) . 4_465
C25 O6 Zn1 131.4(4) . 4_465
C26 O7 Zn1 131.0(4) . .
C26 O8 Zn2 114.2(4) . .
C30 O9 Zn1 143.2(5) . .
C30 O10 Zn3 120.4(4) . .
Zn2 O11 Zn3 115.84(19) . .
Zn2 O11 Zn1 108.46(19) . .
Zn3 O11 Zn1 108.97(17) . .
Zn2 O11 H11 119.8 . .
Zn3 O11 H11 97 . .
Zn1 O11 H11 105.8 . .
C34 O12 Zn3 129.4(5) . .
Zn1 O14 H14B 122 . .
Zn1 O14 H14A 118.8 . .
H14B O14 H14A 114.1 . .
C38B O15 C38A 38.6(11) . .
C38B O15 H15A 108.7 . .
C38A O15 H15A 93.2 . .
O6 Zn1 O9 96.8(2) 4_666 .
O6 Zn1 O14 91.79(19) 4_666 .
O9 Zn1 O14 171.12(19) . .
O6 Zn1 O7 172.34(18) 4_666 .
O9 Zn1 O7 87.21(19) . .
O14 Zn1 O7 83.98(17) . .
O6 Zn1 O11 92.80(17) 4_666 .
O9 Zn1 O11 91.88(17) . .
O14 Zn1 O11 89.81(16) . .
O7 Zn1 O11 93.58(16) . .
O6 Zn1 N1 86.00(19) 4_666 .
O9 Zn1 N1 89.17(19) . .
O14 Zn1 N1 89.31(18) . .
O7 Zn1 N1 87.56(18) . .
O11 Zn1 N1 178.48(18) . .
O3 Zn2 O11 116.4(2) . .
O3 Zn2 O8 115.1(2) . .
O11 Zn2 O8 112.71(17) . .
O3 Zn2 O2 95.7(3) . 1_456
O11 Zn2 O2 111.2(2) . 1_456
O8 Zn2 O2 103.5(3) . 1_456
O11 Zn3 O10 111.99(18) . .
O11 Zn3 O12 128.33(19) . .
O10 Zn3 O12 119.6(2) . .
O11 Zn3 O5 93.72(17) . 4_666
O10 Zn3 O5 94.29(18) . 4_666
O12 Zn3 O5 86.2(2) . 4_666
O11 Zn3 O1 96.06(17) . 1_456
O10 Zn3 O1 90.59(19) . 1_456
O12 Zn3 O1 80.5(2) . 1_456
O5 Zn3 O1 166.5(2) 4_666 1_456
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.332(7) .
C1 C2 1.382(9) .
C1 H1 0.93 .
C2 C3 1.374(9) .
C2 H2 0.93 .
C3 C4 1.358(9) .
C3 C6 1.523(8) .
C4 C5 1.389(9) .
C4 H4 0.93 .
C5 N1 1.324(8) .
C5 H5 0.93 .
C6 C10 1.370(9) .
C6 C7 1.392(9) .
C7 C8 1.381(9) .
C7 H7 0.93 .
C8 N2 1.355(9) .
C8 H8 0.93 .
C9 N2 1.348(8) .
C9 C10 1.363(9) .
C9 H9 0.93 .
C10 H10 0.93 .
C11 C16 1.366(9) .
C11 C12 1.374(9) .
C11 N2 1.460(7) .
C12 C13 1.402(9) .
C12 H12 0.93 .
C13 C14 1.382(9) .
C13 H13 0.93 .
C14 C15 1.364(9) .
C14 C17 1.528(9) .
C15 C16 1.400(9) .
C15 H15 0.93 .
C16 H16 0.93 .
C17 O2 1.236(9) .
C17 O1 1.239(7) .
C18 O4 1.246(9) .
C18 O3 1.265(9) .
C18 C19 1.509(9) .
C19 C24 1.378(10) .
C19 C20 1.395(10) .
C20 C21 1.383(9) .
C20 H20 0.93 .
C21 C22 1.383(9) .
C21 H21 0.93 .
C22 C23 1.405(9) .
C22 C25 1.492(8) .
C23 C24 1.374(9) .
C23 H23 0.93 .
C24 H24 0.93 .
C25 O6 1.242(8) .
C25 O5 1.251(7) .
C26 O7 1.257(7) .
C26 O8 1.264(8) .
C26 C27 1.484(9) .
C27 C28 1.393(8) .
C27 C29 1.405(9) .
C28 C29 1.378(9) 3_656
C28 H28 0.93 .
C29 C28 1.378(9) 3_656
C29 H29 0.93 .
C30 O9 1.235(7) .
C30 O10 1.297(8) .
C30 C31 1.522(9) .
C31 C32 1.383(9) .
C31 C33 1.404(10) .
C32 C33 1.382(9) 3_757
C32 H32 0.93 .
C33 C32 1.382(9) 3_757
C33 H33 0.93 .
C34 O13 1.228(10) .
C34 O12 1.276(9) .
C34 H34 0.93 .
C38A C39A 1.58(4) .
C38A O15 1.61(3) .
C38A H38A 0.97 .
C38A H38B 0.97 .
C38B O15 1.37(2) .
C38B C39B 1.53(4) .
C38B H38C 0.97 .
C38B H38D 0.97 .
C39B H39A 0.96 .
C39B H39B 0.96 .
C39B H39C 0.96 .
C39A H39D 0.96 .
C39A H39E 0.96 .
C39A H39F 0.96 .
N1 Zn1 2.144(5) .
O1 Zn3 2.201(5) 1_654
O2 Zn2 1.952(5) 1_654
O3 Zn2 1.921(5) .
O5 Zn3 2.078(4) 4_465
O6 Zn1 2.030(4) 4_465
O7 Zn1 2.117(4) .
O8 Zn2 1.951(4) .
O9 Zn1 2.087(4) .
O10 Zn3 1.996(4) .
O11 Zn2 1.943(4) .
O11 Zn3 1.987(4) .
O11 Zn1 2.128(4) .
O11 H11 0.7952 .
O12 Zn3 2.007(5) .
O14 Zn1 2.093(4) .
O14 H14B 0.8565 .
O14 H14A 0.9809 .
O15 H15A 0.8999 .
Zn1 O6 2.030(4) 4_666
Zn2 O2 1.952(5) 1_456
Zn3 O5 2.078(4) 4_666
Zn3 O1 2.201(5) 1_456
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 -0.172 0.000 0.328 343 77 ' '
2 -0.053 0.500 -0.053 343 77 ' '
