#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:44:23 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/83/7238353.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_7238353
loop_
_publ_author_name
'Cheng, Ai-Ling'
'Ma, Yu'
'Sun, Qian'
'Gao, En-Qing'
_publ_section_title
;
 Layered and pillar-layered metal--organic frameworks based on pinwheel
 trinuclear zinc-carboxylate clusters
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2721
_journal_paper_doi               10.1039/c0ce00792g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C60 H48 N2 O15 Zn3'
_chemical_formula_weight         1233.11
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.1001(6)
_cell_length_b                   16.1001(6)
_cell_length_c                   40.628(3)
_cell_measurement_reflns_used    4749
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.53
_cell_volume                     9120.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0915
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            42174
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.7898
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5962
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0537
_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)+(0.0753P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                2311
_reflns_number_total             5962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00792g.txt
_cod_data_source_block           sq
_cod_original_cell_volume        9120.3(8)
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               7238353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.5000 0.0336(3) Uani 1 6 d S . .
Zn2 Zn 0.0000 0.0000 0.41315(2) 0.0438(3) Uani 1 3 d S . .
Zn3 Zn 0.3333 0.6667 0.35584(2) 0.0364(2) Uani 1 3 d S . .
Zn4 Zn 0.3333 0.6667 0.44259(2) 0.0439(3) Uani 1 3 d S . .
Zn5 Zn 0.3333 0.6667 0.76927(2) 0.0439(3) Uani 1 3 d S . .
O1 O 0.1224(2) 0.0626(2) 0.47063(7) 0.0481(8) Uani 1 1 d . . .
O2 O 0.1161(2) -0.0054(2) 0.42258(7) 0.0526(9) Uani 1 1 d . . .
O3 O 0.2167(2) 0.6711(2) 0.43367(7) 0.0526(9) Uani 1 1 d . . .
O4 O 0.2115(2) 0.6040(2) 0.38531(7) 0.0507(8) Uani 1 1 d . . .
O5 O -0.5446(2) 0.7289(2) 0.32690(8) 0.0537(9) Uani 1 1 d . . .
O6 O -0.5475(2) 0.6666(3) 0.27778(8) 0.0641(11) Uani 1 1 d . . .
C1 C 0.1523(3) 0.0253(3) 0.45081(11) 0.0401(12) Uani 1 1 d . . .
C2 C 0.2362(4) 0.0172(3) 0.45952(11) 0.0432(12) Uani 1 1 d . . .
C3 C 0.2565(4) -0.0452(4) 0.44314(12) 0.0588(15) Uani 1 1 d . . .
H3A H 0.2170 -0.0815 0.4259 0.071 Uiso 1 1 calc R . .
C4 C 0.2940(4) 0.0671(4) 0.48536(13) 0.0740(19) Uani 1 1 d . . .
H4A H 0.2795 0.1072 0.4975 0.089 Uiso 1 1 calc R . .
C5 C 0.3339(4) -0.0556(4) 0.45147(13) 0.0718(17) Uani 1 1 d . . .
H5A H 0.3461 -0.0979 0.4397 0.086 Uiso 1 1 calc R . .
C6 C 0.3717(4) 0.0601(5) 0.49388(14) 0.088(2) Uani 1 1 d . . .
H6A H 0.4110 0.0982 0.5109 0.106 Uiso 1 1 calc R . .
C7 C 0.3944(4) -0.0030(4) 0.47769(14) 0.0693(17) Uani 1 1 d . . .
C8 C 0.4736(4) -0.0162(5) 0.48713(13) 0.0783(19) Uani 1 1 d . . .
H8A H 0.4880 -0.0523 0.4728 0.094 Uiso 1 1 calc R . .
C9 C 0.1809(4) 0.6407(3) 0.40539(12) 0.0467(13) Uani 1 1 d . . .
C10 C 0.0973(3) 0.6499(4) 0.39612(12) 0.0463(13) Uani 1 1 d . . .
C11 C 0.0700(4) 0.7036(4) 0.41497(13) 0.0702(17) Uani 1 1 d . . .
H11A H 0.1040 0.7332 0.4340 0.084 Uiso 1 1 calc R . .
C12 C 0.0463(4) 0.6068(5) 0.36827(15) 0.090(2) Uani 1 1 d . . .
H12A H 0.0636 0.5698 0.3555 0.108 Uiso 1 1 calc R . .
C13 C -0.0090(5) 0.7143(5) 0.40579(16) 0.093(2) Uani 1 1 d . . .
H13A H -0.0267 0.7506 0.4187 0.112 Uiso 1 1 calc R . .
C14 C -0.0294(5) 0.6168(6) 0.35884(16) 0.112(3) Uani 1 1 d . . .
H14A H -0.0623 0.5874 0.3396 0.134 Uiso 1 1 calc R . .
C15 C -0.0590(4) 0.6712(5) 0.37786(16) 0.083(2) Uani 1 1 d . . .
C16 C -0.1403(5) 0.6839(5) 0.36908(16) 0.103(3) Uani 1 1 d . . .
H16A H -0.1613 0.7112 0.3848 0.124 Uiso 1 1 calc R . .
C17 C -0.1846(5) 0.6605(6) 0.34150(18) 0.133(3) Uani 1 1 d . . .
H17A H -0.1638 0.6332 0.3257 0.159 Uiso 1 1 calc R . .
C18 C -0.2665(5) 0.6735(6) 0.33292(15) 0.102(3) Uani 1 1 d . . .
C19 C -0.3076(6) 0.6469(7) 0.30193(17) 0.158(4) Uani 1 1 d . . .
H19A H -0.2802 0.6250 0.2865 0.190 Uiso 1 1 calc R . .
C20 C -0.3041(5) 0.7134(6) 0.35346(16) 0.124(3) Uani 1 1 d . . .
H20A H -0.2752 0.7367 0.3738 0.149 Uiso 1 1 calc R . .
C21 C -0.3887(5) 0.6518(7) 0.29319(15) 0.129(3) Uani 1 1 d . . .
H21A H -0.4177 0.6293 0.2728 0.154 Uiso 1 1 calc R . .
C22 C -0.3841(5) 0.7202(5) 0.34506(14) 0.103(3) Uani 1 1 d . . .
H22A H -0.4096 0.7452 0.3600 0.124 Uiso 1 1 calc R . .
C23 C -0.4250(4) 0.6901(4) 0.31491(12) 0.0630(16) Uani 1 1 d . . .
C24 C -0.5117(4) 0.6969(4) 0.30610(12) 0.0476(13) Uani 1 1 d . . .
N1 N 0.0070(13) 0.0113(13) 0.36314(16) 0.089(6) Uani 0.33 1 d PG . .
C25 C -0.0051(16) -0.0695(12) 0.3465(3) 0.080(8) Uani 0.33 1 d PG . .
H25A H -0.0250 -0.1265 0.3579 0.096 Uiso 0.33 1 calc PR . .
C26 C 0.012(2) -0.0651(13) 0.3129(3) 0.19(3) Uani 0.33 1 d PGD . .
H26A H 0.0043 -0.1192 0.3018 0.226 Uiso 0.33 1 calc PR . .
C27 C 0.042(2) 0.0200(15) 0.2959(2) 0.13(2) Uani 0.33 1 d PGD . .
C28 C 0.0542(16) 0.1008(12) 0.3125(3) 0.169(18) Uani 0.33 1 d PGDU . .
H28A H 0.0741 0.1578 0.3011 0.203 Uiso 0.33 1 calc PR . .
C29 C 0.0367(13) 0.0965(11) 0.3461(3) 0.054(5) Uani 0.33 1 d PG . .
H29A H 0.0448 0.1505 0.3572 0.065 Uiso 0.33 1 calc PR . .
C30 C 0.0670(16) 0.0233(18) 0.2596(2) 0.164(13) Uani 0.33 1 d PDU . .
H30A H 0.1361 0.0598 0.2569 0.197 Uiso 0.33 1 calc PR . .
H30B H 0.0447 -0.0413 0.2517 0.197 Uiso 0.33 1 calc PR . .
C36 C 0.284(2) 0.663(3) 0.5968(3) 0.34(4) Uani 0.33 1 d PD A -1
H36A H 0.2763 0.7167 0.6039 0.405 Uiso 0.33 1 calc PR A -1
H36B H 0.2274 0.6045 0.6036 0.405 Uiso 0.33 1 calc PR A -1
C37 C 0.3714(16) 0.670(3) 0.6135(3) 0.104(13) Uani 0.33 1 d PD A -1
H37A H 0.4281 0.7303 0.6079 0.125 Uiso 0.33 1 calc PR A -1
H37B H 0.3808 0.6180 0.6063 0.125 Uiso 0.33 1 calc PR A -1
N2 N 0.3333 0.6667 0.49285(13) 0.081(3) Uani 1 3 d SG A .
C31 C 0.2828(13) 0.5800(3) 0.5095(2) 0.065(8) Uani 0.33 1 d PG . .
H31A H 0.2628 0.5225 0.4984 0.078 Uiso 0.33 1 calc PR . .
C32 C 0.2620(13) 0.5791(10) 0.5427(2) 0.086(8) Uani 0.33 1 d PGDU A .
H32A H 0.2281 0.5211 0.5539 0.104 Uiso 0.33 1 calc PR . .
C33 C 0.2918(15) 0.6649(14) 0.55935(16) 0.119(15) Uani 0.33 1 d PGD . .
C34 C 0.342(2) 0.7516(11) 0.5427(3) 0.36(5) Uani 0.33 1 d PGDU A .
H34A H 0.3623 0.8090 0.5538 0.432 Uiso 0.33 1 calc PR . .
C35 C 0.3632(18) 0.7525(4) 0.5095(3) 0.128(13) Uani 0.33 1 d PG . .
H35A H 0.3970 0.8105 0.4983 0.154 Uiso 0.33 1 calc PR A .
N3 N 0.3333 0.6667 0.71890(13) 0.071(2) Uani 1 3 d SG A .
C38 C 0.353(2) 0.7469(8) 0.7002(3) 0.157(16) Uani 0.33 1 d PG . .
H38A H 0.3594 0.8014 0.7104 0.189 Uiso 0.33 1 calc PR . .
C39 C 0.364(3) 0.7457(13) 0.6663(3) 0.135(13) Uani 0.33 1 d PGDU A .
H39A H 0.3774 0.7994 0.6538 0.162 Uiso 0.33 1 calc PR . .
C40 C 0.3549(19) 0.6642(14) 0.65107(15) 0.121(14) Uani 0.33 1 d PGDU . .
C41 C 0.3349(18) 0.5840(11) 0.6697(2) 0.129(15) Uani 0.33 1 d PG A .
H41A H 0.3288 0.5295 0.6595 0.154 Uiso 0.33 1 calc PR . .
C42 C 0.3242(16) 0.5852(6) 0.7036(2) 0.056(5) Uani 0.33 1 d PGU . .
H42B H 0.3108 0.5315 0.7161 0.067 Uiso 0.33 1 calc PR A .
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
O1 Zn1 O1 180.00(18) 3 9_556
O1 Zn1 O1 89.55(12) 3 8_556
O1 Zn1 O1 90.45(12) 9_556 8_556
O1 Zn1 O1 90.45(12) 3 .
O1 Zn1 O1 89.55(12) 9_556 .
O1 Zn1 O1 89.55(12) 8_556 .
O1 Zn1 O1 89.55(12) 3 7_556
O1 Zn1 O1 90.45(12) 9_556 7_556
O1 Zn1 O1 90.45(12) 8_556 7_556
O1 Zn1 O1 180.00(13) . 7_556
O1 Zn1 O1 90.45(12) 3 2
O1 Zn1 O1 89.55(12) 9_556 2
O1 Zn1 O1 180.00(13) 8_556 2
O1 Zn1 O1 90.45(12) . 2
O1 Zn1 O1 89.55(12) 7_556 2
O2 Zn2 O2 116.24(6) 3 .
O2 Zn2 O2 116.24(6) 3 2
O2 Zn2 O2 116.24(6) . 2
O2 Zn2 N1 97.7(5) 3 2
O2 Zn2 N1 105.4(5) . 2
O2 Zn2 N1 100.8(5) 2 2
O2 Zn2 N1 100.8(5) 3 3
O2 Zn2 N1 97.7(5) . 3
O2 Zn2 N1 105.4(5) 2 3
N1 Zn2 N1 7.7(9) 2 3
O2 Zn2 N1 105.4(6) 3 .
O2 Zn2 N1 100.8(5) . .
O2 Zn2 N1 97.7(5) 2 .
N1 Zn2 N1 7.7(9) 2 .
N1 Zn2 N1 7.7(9) 3 .
O5 Zn3 O5 90.87(13) 2_675 3_455
O5 Zn3 O5 90.87(13) 2_675 1_655
O5 Zn3 O5 90.87(13) 3_455 1_655
O5 Zn3 O4 89.32(13) 2_675 3_565
O5 Zn3 O4 179.41(14) 3_455 3_565
O5 Zn3 O4 89.67(13) 1_655 3_565
O5 Zn3 O4 89.67(13) 2_675 .
O5 Zn3 O4 89.32(13) 3_455 .
O5 Zn3 O4 179.41(14) 1_655 .
O4 Zn3 O4 90.13(12) 3_565 .
O5 Zn3 O4 179.41(13) 2_675 2_665
O5 Zn3 O4 89.67(13) 3_455 2_665
O5 Zn3 O4 89.32(13) 1_655 2_665
O4 Zn3 O4 90.13(12) 3_565 2_665
O4 Zn3 O4 90.13(12) . 2_665
O3 Zn4 O3 116.62(6) . 3_565
O3 Zn4 O3 116.62(6) . 2_665
O3 Zn4 O3 116.62(6) 3_565 2_665
O3 Zn4 N2 100.72(9) . .
O3 Zn4 N2 100.72(9) 3_565 .
O3 Zn4 N2 100.72(9) 2_665 .
O3 Zn4 N2 100.72(9) . 3_565
O3 Zn4 N2 100.72(9) 3_565 3_565
O3 Zn4 N2 100.72(9) 2_665 3_565
N2 Zn4 N2 0.0 . 3_565
O3 Zn4 N2 100.72(9) . 2_665
O3 Zn4 N2 100.72(9) 3_565 2_665
O3 Zn4 N2 100.72(9) 2_665 2_665
N2 Zn4 N2 0.0 . 2_665
N2 Zn4 N2 0.0 3_565 2_665
O6 Zn5 O6 116.92(6) 11_456 12_676
O6 Zn5 O6 116.92(6) 11_456 10_656
O6 Zn5 O6 116.92(6) 12_676 10_656
O6 Zn5 N3 100.22(10) 11_456 .
O6 Zn5 N3 100.22(10) 12_676 .
O6 Zn5 N3 100.22(10) 10_656 .
C1 O1 Zn1 130.0(3) . .
C1 O2 Zn2 115.1(3) . .
C9 O3 Zn4 114.5(3) . .
C9 O4 Zn3 130.5(3) . .
C24 O5 Zn3 133.4(3) . 1_455
C24 O6 Zn5 114.7(3) . 10_565
O1 C1 O2 124.3(5) . .
O1 C1 C2 119.1(4) . .
O2 C1 C2 116.6(4) . .
C4 C2 C3 117.5(5) . .
C4 C2 C1 121.4(4) . .
C3 C2 C1 121.1(4) . .
C2 C3 C5 122.0(5) . .
C6 C4 C2 122.2(5) . .
C3 C5 C7 120.5(5) . .
C4 C6 C7 121.7(5) . .
C6 C7 C5 116.0(5) . .
C6 C7 C8 123.4(5) . .
C5 C7 C8 120.6(5) . .
C8 C8 C7 127.7(7) 7_656 .
O4 C9 O3 124.5(5) . .
O4 C9 C10 118.6(5) . .
O3 C9 C10 117.0(5) . .
C12 C10 C11 118.6(5) . .
C12 C10 C9 120.5(5) . .
C11 C10 C9 120.9(5) . .
C10 C11 C13 121.1(5) . .
C14 C12 C10 121.3(5) . .
C15 C13 C11 119.7(6) . .
C12 C14 C15 121.1(6) . .
C13 C15 C14 118.2(6) . .
C13 C15 C16 118.2(6) . .
C14 C15 C16 123.5(6) . .
C17 C16 C15 125.3(7) . .
C16 C17 C18 124.8(7) . .
C20 C18 C19 116.5(6) . .
C20 C18 C17 124.0(6) . .
C19 C18 C17 119.4(6) . .
C18 C19 C21 121.9(6) . .
C18 C20 C22 122.2(6) . .
C23 C21 C19 119.1(6) . .
C23 C22 C20 119.7(6) . .
C22 C23 C21 120.2(6) . .
C22 C23 C24 119.5(5) . .
C21 C23 C24 120.3(5) . .
O5 C24 O6 124.9(5) . .
O5 C24 C23 118.4(5) . .
O6 C24 C23 116.7(5) . .
C25 N1 C29 120.0 . .
C25 N1 Zn2 115.2(8) . .
C29 N1 Zn2 124.1(8) . .
N1 C25 C26 120.0 . .
C27 C26 C25 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 C30 118.1(10) . .
C28 C27 C30 121.8(10) . .
C27 C28 C29 120.0 . .
C28 C29 N1 120.0 . .
C30 C30 C27 110.8(15) 4 .
C37 C36 C33 112.4(19) . .
C36 C37 C40 108.3(14) . .
C31 N2 C35 120.0 . .
C31 N2 Zn4 119.1(4) . .
C35 N2 Zn4 119.0(5) . .
C32 C31 N2 120.0 . .
C31 C32 C33 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 C36 118.9(11) . .
C34 C33 C36 120.2(11) . .
C35 C34 C33 120.0 . .
C34 C35 N2 120.0 . .
C38 N3 C42 120.0 . .
C38 N3 Zn5 123.0(4) . .
C42 N3 Zn5 116.5(4) . .
N3 C38 C39 120.0 . .
C40 C39 C38 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 C37 123.3(16) . .
C39 C40 C37 116.7(16) . .
C42 C41 C40 120.0 . .
C41 C42 N3 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.083(3) 3
Zn1 O1 2.083(3) 9_556
Zn1 O1 2.083(3) 8_556
Zn1 O1 2.083(3) .
Zn1 O1 2.083(3) 7_556
Zn1 O1 2.083(3) 2
Zn2 O2 1.951(3) 3
Zn2 O2 1.951(3) .
Zn2 O2 1.951(3) 2
Zn2 N1 2.038(7) 2
Zn2 N1 2.038(7) 3
Zn2 N1 2.038(7) .
Zn3 O5 2.068(3) 2_675
Zn3 O5 2.068(3) 3_455
Zn3 O5 2.068(3) 1_655
Zn3 O4 2.079(3) 3_565
Zn3 O4 2.079(3) .
Zn3 O4 2.079(3) 2_665
Zn4 O3 1.948(3) .
Zn4 O3 1.948(3) 3_565
Zn4 O3 1.948(3) 2_665
Zn4 N2 2.042(5) .
Zn4 N2 2.042(5) 3_565
Zn4 N2 2.042(5) 2_665
Zn5 O6 1.951(3) 11_456
Zn5 O6 1.951(3) 12_676
Zn5 O6 1.951(3) 10_656
Zn5 N3 2.046(6) .
O1 C1 1.236(5) .
O2 C1 1.269(5) .
O3 C9 1.269(5) .
O4 C9 1.244(5) .
O5 C24 1.238(5) .
O5 Zn3 2.068(3) 1_455
O6 C24 1.270(5) .
O6 Zn5 1.951(3) 10_565
C1 C2 1.465(6) .
C2 C4 1.366(6) .
C2 C3 1.374(6) .
C3 C5 1.380(7) .
C4 C6 1.355(6) .
C5 C7 1.406(7) .
C6 C7 1.404(7) .
C7 C8 1.446(6) .
C8 C8 1.282(9) 7_656
C9 C10 1.475(6) .
C10 C12 1.367(6) .
C10 C11 1.381(6) .
C11 C13 1.416(7) .
C12 C14 1.362(7) .
C13 C15 1.363(7) .
C14 C15 1.418(7) .
C15 C16 1.466(7) .
C16 C17 1.280(8) .
C17 C18 1.477(8) .
C18 C20 1.364(7) .
C18 C19 1.387(8) .
C19 C21 1.392(8) .
C20 C22 1.389(7) .
C21 C23 1.365(7) .
C22 C23 1.360(6) .
C23 C24 1.497(7) .
N1 C25 1.3900 .
N1 C29 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C27 C30 1.520(11) .
C28 C29 1.3900 .
C30 C30 1.449(19) 4
C36 C37 1.516(19) .
C36 C33 1.525(11) .
C37 C40 1.543(13) .
N2 C31 1.3900 .
N2 C35 1.3901 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
N3 C38 1.3900 .
N3 C42 1.3900 .
C38 C39 1.3900 .
C39 C40 1.3900 .
C40 C41 1.3900 .
C41 C42 1.3900 .
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 0.000 0.673 0.250 184 46 ' '
2 0.000 0.327 0.750 184 47 ' '
3 0.099 0.461 0.091 24 2 ' '
4 0.099 0.638 0.591 24 2 ' '
5 0.327 0.327 0.250 184 47 ' '
6 0.327 1.000 0.750 184 46 ' '
7 0.362 0.901 0.091 24 2 ' '
8 0.362 0.461 0.591 24 2 ' '
9 0.461 0.099 0.409 24 3 ' '
10 0.461 0.362 0.909 24 3 ' '
11 0.539 0.638 0.091 24 2 ' '
12 0.673 1.000 0.250 184 46 ' '
13 0.539 0.901 0.591 24 2 ' '
14 0.673 0.673 0.750 184 47 ' '
15 0.638 0.539 0.409 24 3 ' '
16 0.638 0.099 0.909 24 3 ' '
17 0.901 0.362 0.409 24 3 ' '
18 0.901 0.539 0.909 24 3 ' '
