#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/03/7220328.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_7220328
loop_
_publ_author_name
'Wan, Xiu-Yan'
'Jiang, Fei-Long'
'Chen, Lian'
'Pan, Jie'
'Zhou, Kang'
'Su, Kong-Zhao'
'Pang, Jian-Dong'
'Lyu, Guang-Xun'
'Hong, Mao-Chun'
_publ_section_title
;
 Structural variability, unusual thermochromic luminescence and
 nitrobenzene sensing properties of five Zn(ii) coordination polymers
 assembled from a terphenyl-hexacarboxylate ligand
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3829
_journal_paper_doi               10.1039/C5CE00420A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C40 H45 N2 O18 Zn4'
_chemical_formula_weight         1103.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-25 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.754(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0549(3)
_cell_length_b                   15.3986(3)
_cell_length_c                   23.0104(5)
_cell_measurement_reflns_used    10443
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.9390
_cell_measurement_theta_min      3.9290
_cell_volume                     5893.9(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24595
_diffrn_reflns_theta_full        73.35
_diffrn_reflns_theta_max         73.35
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         2.838
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         11447
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1689P)²+12.2614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2500
_refine_ls_wR_factor_ref         0.2626
_reflns_number_gt                9311
_reflns_number_total             11447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00420a2.cif
_cod_data_source_block           c:5
_cod_depositor_comments
'Adding full bibliography for 7220324--7220328.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7220328
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.98123(4) 0.22561(4) 0.57224(3) 0.0331(2) Uani 1 1 d .
Zn2 Zn 0.88540(4) 0.33108(4) 0.43250(3) 0.0324(2) Uani 1 1 d U
Zn3 Zn 0.59030(5) 1.03125(5) 0.62390(3) 0.0433(2) Uani 1 1 d .
Zn4 Zn 0.54650(5) 0.82961(5) 0.66745(3) 0.0423(2) Uani 1 1 d .
O17 O 0.51337(8) 0.70633(6) 0.70034(8) 0.120(3) Uani 1 1 d .
O12 O 0.82000(6) 1.22954(6) 0.43963(4) 0.0407(8) Uani 1 1 d R
O10 O 0.95395(6) 0.71360(6) 0.48311(4) 0.0343(7) Uani 1 1 d R
O11 O 0.91645(6) 1.15346(6) 0.50090(4) 0.0365(8) Uani 1 1 d R
O9 O 1.00814(6) 0.69934(6) 0.58020(5) 0.0374(8) Uani 1 1 d R
O6 O 0.88346(6) 0.42177(6) 0.49110(4) 0.0400(8) Uani 1 1 d R
O5 O 0.89311(6) 0.32072(6) 0.56132(4) 0.0380(8) Uani 1 1 d R
O13 O 0.55069(7) 1.11308(9) 0.37757(8) 0.0624(13) Uani 1 1 d R
O15 O 0.67065(6) 0.94862(6) 0.60799(4) 0.0382(8) Uani 1 1 d R
O7 O 0.90939(7) 0.40819(7) 0.76648(5) 0.0661(14) Uani 1 1 d R
O8 O 0.88600(8) 0.54467(7) 0.78995(4) 0.0528(10) Uani 1 1 d R
O3 O 1.06858(6) 0.12774(6) 0.59063(4) 0.0450(9) Uani 1 1 d R
O18 O 0.62848(19) 1.13584(6) 0.58835(10) 0.0549(10) Uani 1 1 d R
O2 O 1.04307(6) 0.29899(6) 0.64236(4) 0.0497(10) Uani 1 1 d R
O14 O 0.51383(7) 0.99705(9) 0.42271(8) 0.0663(15) Uani 1 1 d R
O1 O 0.91951(6) 0.15470(6) 0.62592(4) 0.0528(10) Uani 1 1 d R
O16 O 0.62308(6) 0.81415(6) 0.61746(4) 0.0570(12) Uani 1 1 d R
O4 O 0.83205(7) 0.38335(7) 0.35412(4) 0.0639(12) Uani 1 1 d RU
C28 C 0.80772(6) 1.01882(6) 0.50725(4) 0.0312(9) Uani 1 1 d R
H28 H 0.8621 1.0118 0.5279 0.037 Uiso 1 1 calc R
C17 C 0.86784(6) 0.55346(6) 0.57081(4) 0.0330(10) Uani 1 1 d R
H17 H 0.8639 0.5683 0.5302 0.040 Uiso 1 1 calc R
C29 C 0.7850(3) 1.0946(3) 0.4747(2) 0.0307(9) Uani 1 1 d .
C32 C 0.6496(3) 1.0402(4) 0.4469(2) 0.0355(10) Uani 1 1 d .
C25 C 0.7687(3) 0.7474(4) 0.6036(2) 0.0360(10) Uani 1 1 d .
H25 H 0.7408 0.7185 0.6295 0.043 Uiso 1 1 calc R
C11 C 0.8835(3) 0.4688(3) 0.5892(2) 0.0340(10) Uani 1 1 d .
N3 N 1.10020(14) -0.00488(15) 0.63102(10) 0.0628(16) Uani 1 1 d .
C23 C 0.74168(14) 0.82818(15) 0.58072(10) 0.0323(10) Uani 1 1 d R
C20 C 0.95218(14) 0.71835(15) 0.53622(10) 0.0333(10) Uani 1 1 d R
C10 C 0.88730(14) 0.39763(15) 0.54381(10) 0.0371(11) Uani 1 1 d R
C34 C 0.67262(14) 0.96523(15) 0.47936(10) 0.0324(10) Uani 1 1 d R
H34 H 0.6339 0.9214 0.4808 0.039 Uiso 1 1 calc R
C30 C 0.8464(3) 1.1638(3) 0.4722(2) 0.0348(10) Uani 1 1 d .
C15 C 0.86550(13) 0.59574(15) 0.67089(10) 0.0364(11) Uani 1 1 d .
H15 H 0.8586 0.6388 0.6989 0.044 Uiso 1 1 calc R
C26 C 0.78065(13) 0.87092(15) 0.54107(10) 0.0328(10) Uani 1 1 d R
C27 C 0.75255(13) 0.95342(15) 0.51011(10) 0.0327(10) Uani 1 1 d R
C13 C 0.88340(13) 0.51018(15) 0.68943(10) 0.0371(11) Uani 1 1 d R
C21 C 0.84764(13) 0.83134(15) 0.52708(10) 0.0337(10) Uani 1 1 d R
H21 H 0.8746 0.8595 0.5003 0.040 Uiso 1 1 calc R
C19 C 0.8763(3) 0.7509(3) 0.5516(2) 0.0321(10) Uani 1 1 d .
C31 C 0.70511(17) 1.10491(19) 0.44399(13) 0.0348(10) Uani 1 1 d .
H31 H 0.6890 1.1560 0.4213 0.042 Uiso 1 1 calc R
C18 C 0.83624(17) 0.70722(19) 0.58962(13) 0.0315(10) Uani 1 1 d R
C12 C 0.89215(17) 0.44707(19) 0.64874(13) 0.0367(11) Uani 1 1 d R
H12 H 0.9041 0.3889 0.6615 0.044 Uiso 1 1 calc R
C16 C 0.8578(3) 0.6174(3) 0.6114(2) 0.0342(10) Uani 1 1 d .
C33 C 0.5642(3) 1.0514(4) 0.4136(2) 0.0399(11) Uani 1 1 d .
C24 C 0.6725(3) 0.8663(4) 0.6033(2) 0.0390(11) Uani 1 1 d .
C14 C 0.8949(3) 0.4854(3) 0.75395(18) 0.0412(12) Uani 1 1 d .
C7 C 1.0500(3) 0.0512(3) 0.60038(18) 0.0510(14) Uani 1 1 d R
H7 H 0.9963 0.0329 0.5846 0.061 Uiso 1 1 calc R
N2 N 1.1320(4) 0.3265(5) 0.7280(3) 0.078(2) Uani 1 1 d .
N4 N 0.6134(5) 1.2468(4) 0.5256(3) 0.0712(17) Uani 1 1 d .
N1 N 0.8349(5) 0.1400(6) 0.6873(3) 0.084(2) Uani 1 1 d .
C4 C 1.0916(5) 0.2747(5) 0.6858(3) 0.0634(18) Uani 1 1 d .
H4 H 1.1016 0.2141 0.6900 0.076 Uiso 1 1 calc R
C35 C 0.5875(4) 1.1774(4) 0.5487(3) 0.072(2) Uani 1 1 d .
H35 H 0.5337 1.1590 0.5334 0.086 Uiso 1 1 calc R
C1 C 0.8781(4) 0.1853(4) 0.6571(3) 0.0651(19) Uani 1 1 d R
H1 H 0.8765 0.2468 0.6601 0.078 Uiso 1 1 calc R
C3 C 0.7865(8) 0.1858(12) 0.7253(6) 0.137(6) Uani 1 1 d .
H3A H 0.8187 0.2326 0.7477 0.206 Uiso 1 1 calc R
H3B H 0.7714 0.1443 0.7533 0.206 Uiso 1 1 calc R
H3C H 0.7378 0.2103 0.6999 0.206 Uiso 1 1 calc R
C9 C 1.1826(6) 0.0178(7) 0.6567(4) 0.091(3) Uani 1 1 d .
H9A H 1.1929 0.0774 0.6454 0.137 Uiso 1 1 calc R
H9B H 1.2185 -0.0221 0.6419 0.137 Uiso 1 1 calc R
H9C H 1.1925 0.0134 0.7002 0.137 Uiso 1 1 calc R
C5 C 1.1185(6) 0.4199(6) 0.7272(5) 0.084(3) Uani 1 1 d .
H5A H 1.0830 0.4365 0.6893 0.126 Uiso 1 1 calc R
H5B H 1.1701 0.4502 0.7317 0.126 Uiso 1 1 calc R
H5C H 1.0935 0.4359 0.7602 0.126 Uiso 1 1 calc R
C8 C 1.0700(8) -0.0918(5) 0.6428(4) 0.092(3) Uani 1 1 d .
H8A H 1.0543 -0.0913 0.6813 0.138 Uiso 1 1 calc R
H8B H 1.1124 -0.1350 0.6438 0.138 Uiso 1 1 calc R
H8C H 1.0233 -0.1066 0.6112 0.138 Uiso 1 1 calc R
C36 C 0.6954(7) 1.2764(7) 0.5441(5) 0.094(3) Uani 1 1 d .
H36A H 0.7288 1.2295 0.5654 0.141 Uiso 1 1 calc R
H36B H 0.6976 1.3266 0.5705 0.141 Uiso 1 1 calc R
H36C H 0.7156 1.2931 0.5090 0.141 Uiso 1 1 calc R
C2 C 0.8397(9) 0.0441(8) 0.6887(6) 0.127(5) Uani 1 1 d .
H2A H 0.8929 0.0258 0.6836 0.190 Uiso 1 1 calc R
H2B H 0.7982 0.0200 0.6563 0.190 Uiso 1 1 calc R
H2C H 0.8314 0.0229 0.7270 0.190 Uiso 1 1 calc R
C37 C 0.5614(8) 1.2944(8) 0.4763(6) 0.113(4) Uani 1 1 d .
H37A H 0.5284 1.2530 0.4490 0.170 Uiso 1 1 calc R
H37B H 0.5948 1.3279 0.4548 0.170 Uiso 1 1 calc R
H37C H 0.5263 1.3339 0.4923 0.170 Uiso 1 1 calc R
C6 C 1.1900(11) 0.2934(11) 0.7778(7) 0.173(9) Uani 1 1 d .
H6A H 1.1913 0.2298 0.7755 0.259 Uiso 1 1 calc R
H6B H 1.1752 0.3108 0.8149 0.259 Uiso 1 1 calc R
H6C H 1.2432 0.3167 0.7770 0.259 Uiso 1 1 calc R
C39 C 0.7199(13) 0.4287(14) 0.3057(10) 0.183(8) Uiso 1 1 d .
H39A H 0.7338 0.4906 0.3070 0.275 Uiso 1 1 calc R
H39B H 0.6644 0.4209 0.2833 0.275 Uiso 1 1 calc R
H39C H 0.7564 0.3965 0.2861 0.275 Uiso 1 1 calc R
C38 C 0.7299(7) 0.3870(9) 0.3835(6) 0.103(3) Uiso 1 1 d U
H38A H 0.7038 0.3307 0.3883 0.123 Uiso 1 1 calc R
H38B H 0.7266 0.4302 0.4148 0.123 Uiso 1 1 calc R
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
O2 Zn1 O5 86.5 . .
O2 Zn1 O10 89.0 . 3_766
O5 Zn1 O10 94.4 . 3_766
O2 Zn1 O11 178.66(6) . 1_545
O5 Zn1 O11 92.1 . 1_545
O10 Zn1 O11 91.1 3_766 1_545
O2 Zn1 O3 91.0 . .
O5 Zn1 O3 175.09(6) . .
O10 Zn1 O3 89.8 3_766 .
O11 Zn1 O3 90.3 1_545 .
O2 Zn1 O1 93.5 . .
O5 Zn1 O1 89.7 . .
O10 Zn1 O1 175.3 3_766 .
O11 Zn1 O1 86.5 1_545 .
O3 Zn1 O1 86.2 . .
O6 Zn2 O12 114.82(6) . 1_545
O6 Zn2 O9 115.7 . 3_766
O12 Zn2 O9 112.8 1_545 3_766
O6 Zn2 O4 105.19(6) . .
O12 Zn2 O4 104.12(6) 1_545 .
O9 Zn2 O4 102.34(5) 3_766 .
O14 Zn3 O8 123.68(6) 3_676 2_656
O14 Zn3 O15 110.36(9) 3_676 .
O8 Zn3 O15 105.22(8) 2_656 .
O14 Zn3 O18 107.65(9) 3_676 .
O8 Zn3 O18 108.74(7) 2_656 .
O15 Zn3 O18 98.25(7) . .
O16 Zn4 O7 110.07(8) . 2_656
O16 Zn4 O13 110.12(9) . 3_676
O7 Zn4 O13 105.5 2_656 3_676
O16 Zn4 O17 111.24(6) . .
O7 Zn4 O17 110.83(6) 2_656 .
O13 Zn4 O17 108.91(5) 3_676 .
C30 O12 Zn2 123.3(2) . 1_565
C20 O10 Zn1 135.44(13) . 3_766
C30 O11 Zn1 129.1(2) . 1_565
C20 O9 Zn2 119.84(13) . 3_766
C10 O6 Zn2 116.83(12) . .
C10 O5 Zn1 135.50(12) . .
C33 O13 Zn4 134.7(3) . 3_676
C24 O15 Zn3 133.9(2) . .
C14 O7 Zn4 143.0(2) . 2_646
C14 O8 Zn3 124.29(19) . 2_646
C7 O3 Zn1 121.0(2) . .
C35 O18 Zn3 123.8(3) . .
C4 O2 Zn1 128.1(4) . .
C33 O14 Zn3 130.2(2) . 3_676
C1 O1 Zn1 125.6(3) . .
C24 O16 Zn4 130.8(3) . .
C38 O4 Zn2 87.9(4) . .
C27 C28 C29 121.4(2) . .
C11 C17 C16 120.4(3) . .
C28 C29 C31 119.3(4) . .
C28 C29 C30 120.0(4) . .
C31 C29 C30 120.7(4) . .
C34 C32 C31 120.6(4) . .
C34 C32 C33 120.0(4) . .
C31 C32 C33 119.3(4) . .
C23 C25 C18 121.8(4) . .
C17 C11 C12 120.2(4) . .
C17 C11 C10 120.3(4) . .
C12 C11 C10 119.5(4) . .
C7 N3 C9 121.6(5) . .
C7 N3 C8 118.9(5) . .
C9 N3 C8 119.4(6) . .
C25 C23 C26 120.0(3) . .
C25 C23 C24 115.9(3) . .
C26 C23 C24 124.0(3) . .
O10 C20 O9 127.0(2) . .
O10 C20 C19 117.7(3) . .
O9 C20 C19 115.3(3) . .
O5 C10 O6 125.2(2) . .
O5 C10 C11 118.2(3) . .
O6 C10 C11 116.6(3) . .
C32 C34 C27 120.6(3) . .
O11 C30 O12 125.9(4) . .
O11 C30 C29 119.0(4) . .
O12 C30 C29 115.1(4) . .
C16 C15 C13 119.6(2) . .
C21 C26 C23 118.32(13) . .
C21 C26 C27 117.3 . .
C23 C26 C27 124.33(13) . .
C28 C27 C34 118.37(18) . .
C28 C27 C26 119.54(10) . .
C34 C27 C26 121.90(13) . .
C12 C13 C15 120.38(15) . .
C12 C13 C14 118.8(3) . .
C15 C13 C14 120.85(19) . .
C26 C21 C19 121.6(2) . .
C18 C19 C21 120.2(4) . .
C18 C19 C20 123.6(4) . .
C21 C19 C20 116.2(3) . .
C32 C31 C29 119.6(3) . .
C19 C18 C25 118.1(4) . .
C19 C18 C16 122.6(3) . .
C25 C18 C16 119.0(3) . .
C13 C12 C11 119.8(3) . .
C15 C16 C17 119.5(4) . .
C15 C16 C18 121.1(4) . .
C17 C16 C18 119.3(4) . .
O13 C33 O14 126.1(4) . .
O13 C33 C32 116.3(4) . .
O14 C33 C32 117.6(4) . .
O16 C24 O15 125.6(4) . .
O16 C24 C23 117.4(4) . .
O15 C24 C23 116.9(4) . .
O7 C14 O8 126.1(3) . .
O7 C14 C13 116.8(3) . .
O8 C14 C13 117.1(3) . .
O3 C7 N3 123.8(4) . .
C4 N2 C6 121.7(10) . .
C4 N2 C5 122.1(8) . .
C6 N2 C5 116.2(9) . .
C35 N4 C36 121.8(8) . .
C35 N4 C37 121.2(8) . .
C36 N4 C37 116.8(9) . .
C1 N1 C2 120.3(9) . .
C1 N1 C3 120.1(10) . .
C2 N1 C3 119.4(9) . .
O2 C4 N2 124.7(8) . .
O18 C35 N4 123.3(6) . .
O1 C1 N1 125.1(6) . .
C39 C38 O4 65.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.0593(12) .
Zn1 O5 2.0737(12) .
Zn1 O10 2.0839(11) 3_766
Zn1 O11 2.0856(12) 1_545
Zn1 O3 2.0956(11) .
Zn1 O1 2.0975(11) .
Zn2 O6 1.9465(12) .
Zn2 O12 1.9485(11) 1_545
Zn2 O9 1.9585(12) 3_766
Zn2 O4 2.0011(11) .
Zn3 O14 1.911(2) 3_676
Zn3 O8 1.945(2) 2_656
Zn3 O15 1.9628(13) .
Zn3 O18 1.9803(12) .
Zn4 O16 1.9363(13) .
Zn4 O7 1.959(2) 2_656
Zn4 O13 1.9599(17) 3_676
Zn4 O17 2.1643(12) .
O12 C30 1.280(5) .
O12 Zn2 1.9485(11) 1_565
O10 C20 1.231(3) .
O10 Zn1 2.0839(11) 3_766
O11 C30 1.241(5) .
O11 Zn1 2.0856(12) 1_565
O9 C20 1.263(2) .
O9 Zn2 1.9585(12) 3_766
O6 C10 1.256(2) .
O5 C10 1.248(2) .
O13 C33 1.248(6) .
O13 Zn4 1.9599(13) 3_676
O15 C24 1.273(6) .
O7 C14 1.236(4) .
O7 Zn4 1.9586(12) 2_646
O8 C14 1.264(5) .
O8 Zn3 1.9448(12) 2_646
O3 C7 1.254(4) .
O18 C35 1.203(7) .
O2 C4 1.208(8) .
O14 C33 1.249(6) .
O14 Zn3 1.9113(12) 3_676
O1 C1 1.208(6) .
O16 C24 1.258(6) .
O4 C38 2.005(12) .
C28 C27 1.390(2) .
C28 C29 1.396(5) .
C17 C11 1.378(5) .
C17 C16 1.393(5) .
C29 C31 1.398(6) .
C29 C30 1.503(7) .
C32 C34 1.384(6) .
C32 C31 1.387(6) .
C32 C33 1.499(7) .
C25 C23 1.390(6) .
C25 C18 1.405(6) .
C11 C12 1.386(6) .
C11 C10 1.525(5) .
N3 C7 1.308(5) .
N3 C9 1.442(10) .
N3 C8 1.481(9) .
C23 C26 1.405(3) .
C23 C24 1.509(6) .
C20 C19 1.501(5) .
C34 C27 1.402(3) .
C15 C16 1.387(5) .
C15 C13 1.3977 .
C26 C21 1.3938 .
C26 C27 1.4833 .
C13 C12 1.380(4) .
C13 C14 1.503(5) .
C21 C19 1.403(5) .
C19 C18 1.396(6) .
C18 C16 1.489(6) .
N2 C4 1.326(10) .
N2 C6 1.433(14) .
N2 C5 1.455(12) .
N4 C35 1.314(9) .
N4 C36 1.443(13) .
N4 C37 1.471(13) .
N1 C1 1.318(9) .
N1 C2 1.479(15) .
N1 C3 1.505(15) .
C39 C38 1.88(2) .
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
1 0.000 0.000 0.000 942.5 180.3
2 0.500 0.500 0.500 942.4 181.0
