#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:33:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179485 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/82/4338291.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_4338291
loop_
_publ_author_name
'Yang, Xiu-Li'
'Wu, Chuan-De'
_publ_section_title
;
 Metalloporphyrinic framework containing multiple pores for highly
 efficient and selective epoxidation.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4797
_journal_page_last               4799
_journal_paper_doi               10.1021/ic500531k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C208 H96 Cl4 Mn4 N16 O72 Zn16'
_chemical_formula_weight         5378.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.4589(8)
_cell_length_b                   30.4589(8)
_cell_length_c                   44.287(4)
_cell_measurement_reflns_used    33733
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      58.41
_cell_measurement_theta_min      3.99
_cell_volume                     41087(4)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      135(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            33733
_diffrn_reflns_theta_full        58.41
_diffrn_reflns_theta_max         58.41
_diffrn_reflns_theta_min         3.99
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10720
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1919
_refine_ls_R_factor_gt           0.1304
_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)+(0.0319P)²+188.2110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2537
_refine_ls_wR_factor_ref         0.2771
_reflns_number_gt                2695
_reflns_number_total             7176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500531k_si_002.cif
_cod_data_source_block           CZJ-4
_cod_depositor_comments          'Adding full bibliography for 4338291.cif.'
_cod_original_sg_symbol_H-M      I4/mcm
_cod_database_code               4338291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, 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
Zn1 Zn 0.02166(6) 0.24479(6) 0.13005(5) 0.1713(9) Uani 1 1 d .
Zn2 Zn 0.01255(7) 0.15081(6) 0.17314(5) 0.1855(9) Uani 1 1 d .
Mn1 Mn -0.23231(11) 0.26769(11) 0.0000 0.1686(17) Uani 1 4 d S
Mn2 Mn 0.0000 0.5000 0.0000 0.153(2) Uani 1 8 d S
Mn3 Mn 0.0000 0.5000 0.2500 0.179(3) Uani 1 8 d S
Cl1 Cl -0.2899(6) 0.2101(6) 0.0000 0.295(11) Uani 0.50 4 d SP
Cl2 Cl -0.1797(4) 0.3203(4) 0.0000 0.242(8) Uani 0.50 4 d SP
Cl3 Cl 0.0000 0.5000 0.1985(6) 0.278(11) Uani 0.50 4 d SP
Cl4 Cl -0.0531(5) 0.4469(5) 0.0000 0.272(9) Uani 0.50 4 d SP
O1 O -0.2060(4) 0.0664(3) 0.1160(2) 0.179(4) Uani 1 1 d .
O2 O -0.1535(4) 0.0645(4) 0.1489(3) 0.204(5) Uani 1 1 d .
O3 O -0.0313(4) 0.1671(5) 0.1440(3) 0.236(5) Uani 1 1 d .
O4 O -0.0265(4) 0.2226(3) 0.1123(2) 0.198(4) Uani 1 1 d .
O5 O 0.0328(3) 0.2982(3) 0.1106(2) 0.181(4) Uani 1 1 d .
O6 O 0.0937(4) 0.2923(4) 0.1409(3) 0.259(7) Uani 1 1 d .
O7 O 0.0052(3) 0.2669(3) 0.1673(3) 0.187(5) Uani 1 1 d .
O8 O 0.0138(5) 0.1968(5) 0.1972(2) 0.266(6) Uani 1 1 d .
O9 O 0.0003(8) 0.1053(5) 0.1994(3) 0.402(12) Uani 1 1 d .
N1 N -0.1880(4) 0.2173(4) 0.0000 0.117(4) Uani 1 2 d S
N2 N -0.2344(2) 0.2656(2) 0.0439(4) 0.136(4) Uani 1 2 d S
N3 N 0.0467(4) 0.4533(4) 0.0000 0.152(8) Uani 1 4 d S
N4 N 0.0000 0.5000 0.0327(8) 0.45(6) Uani 1 4 d S
N5 N 0.0473(5) 0.4527(5) 0.2509(4) 0.194(8) Uani 1 2 d S
C1 C -0.0485(4) 0.1932(4) 0.1206(5) 0.175(8) Uani 1 1 d D
C2 C -0.0889(4) 0.1727(4) 0.1117(3) 0.133(4) Uani 1 1 d D
C3 C -0.1110(4) 0.1375(4) 0.1233(3) 0.148(5) Uani 1 1 d .
H3A H -0.0976 0.1221 0.1389 0.178 Uiso 1 1 calc R
C4 C -0.1505(4) 0.1233(4) 0.1139(3) 0.132(4) Uani 1 1 d .
C5 C -0.1731(7) 0.0882(6) 0.1266(5) 0.199(8) Uani 1 1 d .
C6 C -0.1742(4) 0.1467(4) 0.0921(3) 0.143(4) Uani 1 1 d .
H6A H -0.2028 0.1387 0.0873 0.172 Uiso 1 1 calc R
C7 C -0.1544(5) 0.1820(4) 0.0779(3) 0.135(4) Uani 1 1 d .
C8 C -0.1136(4) 0.1965(4) 0.0897(3) 0.138(4) Uani 1 1 d .
H8A H -0.1023 0.2230 0.0827 0.166 Uiso 1 1 calc R
C9 C -0.2196(4) 0.2500(4) 0.0960(3) 0.140(4) Uani 1 1 d .
H9A H -0.2070 0.2366 0.1128 0.168 Uiso 1 1 calc R
C10 C -0.2105(5) 0.2421(4) 0.0676(3) 0.138(4) Uani 1 1 d .
C11 C -0.1757(5) 0.2088(5) 0.0516(6) 0.191(7) Uani 1 1 d .
C12 C -0.1673(5) 0.1954(5) 0.0196(4) 0.159(6) Uani 1 1 d .
C13 C -0.1375(4) 0.1642(4) 0.0152(2) 0.152(5) Uani 1 1 d .
H13A H -0.1215 0.1474 0.0289 0.183 Uiso 1 1 calc R
C14 C 0.0702(6) 0.3142(6) 0.1212(4) 0.182(6) Uani 1 1 d .
C15 C 0.0894(5) 0.3583(5) 0.1128(3) 0.172(6) Uani 1 1 d .
C16 C 0.1246(5) 0.3754(5) 0.1251(5) 0.192(10) Uani 1 2 d S
H16A H 0.1371 0.3629 0.1421 0.231 Uiso 1 2 calc SR
C17 C 0.0661(5) 0.3804(4) 0.0921(3) 0.177(6) Uani 1 1 d .
H17A H 0.0394 0.3689 0.0857 0.212 Uiso 1 1 calc R
C18 C 0.0805(4) 0.4195(4) 0.0801(4) 0.159(6) Uani 1 2 d SD
C19 C 0.0983(3) 0.4017(3) 0.0143(3) 0.119(5) Uani 1 2 d S
H19A H 0.1157 0.3843 0.0268 0.143 Uiso 1 2 calc SR
C20 C 0.0653(3) 0.4347(3) 0.0242(5) 0.130(6) Uani 1 2 d S
C21 C 0.0544(5) 0.4456(5) 0.0551(5) 0.137(5) Uani 1 2 d SDU
C22 C 0.0212(7) 0.4788(7) 0.0616(7) 0.252(18) Uani 1 2 d S
C23 C 0.0148(4) 0.4852(4) 0.0936(6) 0.189(9) Uani 1 2 d S
H23A H 0.0286 0.4714 0.1098 0.227 Uiso 1 2 calc SR
C24 C 0.0124(6) 0.2420(7) 0.1898(10) 0.35(2) Uani 1 1 d D
C25 C 0.0043(4) 0.2665(5) 0.2230(4) 0.146(5) Uani 1 1 d D
C26 C 0.0000 0.2452(7) 0.2500 0.178(9) Uani 1 2 d S
H26A H 0.0000 0.2147 0.2500 0.214 Uiso 1 2 calc SR
C27 C 0.0026(5) 0.3128(4) 0.2260(3) 0.169(5) Uani 1 1 d .
H27A H 0.0034 0.3286 0.2080 0.202 Uiso 1 1 calc R
C28 C 0.0000 0.3358(5) 0.2500 0.125(5) Uani 1 2 d S
C29 C 0.0000 0.3872(6) 0.2500 0.150(6) Uani 1 2 d S
C30 C 0.0431(5) 0.4103(4) 0.2495(4) 0.183(6) Uani 1 1 d .
C31 C 0.0823(3) 0.3875(3) 0.2520(3) 0.177(5) Uani 1 1 d .
H31A H 0.0862 0.3572 0.2533 0.212 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'
Mn Mn -0.5299 2.8052 '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'
Cl Cl 0.3639 0.7018 '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
O4 Zn1 O7 107.8(5) . .
O4 Zn1 O5 105.9(5) . .
O7 Zn1 O5 98.2(5) . .
O4 Zn1 O1 102.0(5) . 4
O7 Zn1 O1 135.2(5) . 4
O5 Zn1 O1 105.0(5) . 4
O8 Zn2 O9 102.7(7) . .
O8 Zn2 O2 106.8(6) . 4
O9 Zn2 O2 123.6(8) . 4
O8 Zn2 O3 102.5(6) . .
O9 Zn2 O3 118.4(8) . .
O2 Zn2 O3 100.8(5) 4 .
N2 Mn1 N2 174.8(7) . 18
N2 Mn1 N1 89.83(3) . .
N2 Mn1 N1 89.83(3) 18 .
N2 Mn1 N1 89.83(3) . 15_454
N2 Mn1 N1 89.83(3) 18 15_454
N1 Mn1 N1 172.7(7) . 15_454
N2 Mn1 Cl2 92.6(3) . .
N2 Mn1 Cl2 92.6(3) 18 .
N1 Mn1 Cl2 93.7(3) . .
N1 Mn1 Cl2 93.7(3) 15_454 .
N2 Mn1 Cl1 87.4(3) . .
N2 Mn1 Cl1 87.4(3) 18 .
N1 Mn1 Cl1 86.3(3) . .
N1 Mn1 Cl1 86.3(3) 15_454 .
Cl2 Mn1 Cl1 180.000(2) . .
N4 Mn2 N4 180.000(1) . 17_565
N4 Mn2 N3 90.000(1) . 17_565
N4 Mn2 N3 90.000(1) 17_565 17_565
N4 Mn2 N3 90.000(1) . .
N4 Mn2 N3 90.000(1) 17_565 .
N3 Mn2 N3 180.0(5) 17_565 .
N4 Mn2 Cl4 90.000(1) . 17_565
N4 Mn2 Cl4 90.000(1) 17_565 17_565
N3 Mn2 Cl4 90.000(1) 17_565 17_565
N3 Mn2 Cl4 90.000(2) . 17_565
N4 Mn2 Cl4 90.000(2) . .
N4 Mn2 Cl4 90.000(2) 17_565 .
N3 Mn2 Cl4 90.000(2) 17_565 .
N3 Mn2 Cl4 90.000(1) . .
Cl4 Mn2 Cl4 180.0(6) 17_565 .
N5 Mn3 N5 90.02(2) 28 .
N5 Mn3 N5 177.8(10) 28 27_455
N5 Mn3 N5 90.02(2) . 27_455
N5 Mn3 N5 90.02(2) 28 2_565
N5 Mn3 N5 177.8(10) . 2_565
N5 Mn3 N5 90.02(2) 27_455 2_565
N5 Mn3 Cl3 88.9(5) 28 .
N5 Mn3 Cl3 91.1(5) . .
N5 Mn3 Cl3 88.9(5) 27_455 .
N5 Mn3 Cl3 91.1(5) 2_565 .
N5 Mn3 Cl3 91.1(5) 28 27_455
N5 Mn3 Cl3 88.9(5) . 27_455
N5 Mn3 Cl3 91.1(5) 27_455 27_455
N5 Mn3 Cl3 88.9(5) 2_565 27_455
Cl3 Mn3 Cl3 180.000(2) . 27_455
C5 O1 Zn1 136.7(13) . 3
C5 O2 Zn2 149.8(13) . 3
C1 O3 Zn2 153.9(10) . .
C1 O4 Zn1 127.9(11) . .
C14 O5 Zn1 108.2(11) . .
C24 O7 Zn1 115.8(16) . .
C24 O8 Zn2 129.1(18) . .
C12 N1 C12 87(2) 18 .
C12 N1 Mn1 136.5(10) 18 .
C12 N1 Mn1 136.5(10) . .
C10 N2 C10 88.6(16) 32_455 .
C10 N2 Mn1 135.6(8) 32_455 .
C10 N2 Mn1 135.6(8) . .
C20 N3 C20 106(2) 18 .
C20 N3 Mn2 126.8(10) 18 .
C20 N3 Mn2 126.8(10) . .
Mn2 N4 C22 144.5(9) . .
Mn2 N4 C22 144.5(9) . 2_565
C22 N4 C22 71.0(19) . 2_565
C30 N5 C30 101(2) 31 .
C30 N5 Mn3 129.2(10) 31 .
C30 N5 Mn3 129.2(10) . .
O4 C1 O3 116.8(12) . .
O4 C1 C2 137.0(18) . .
O3 C1 C2 106.0(15) . .
C3 C2 C8 113.2(12) . .
C3 C2 C1 131.2(15) . .
C8 C2 C1 114.9(14) . .
C4 C3 C2 125.3(14) . .
C4 C3 H3A 117.4 . .
C2 C3 H3A 117.4 . .
C3 C4 C5 124.5(16) . .
C3 C4 C6 120.7(12) . .
C5 C4 C6 114.5(16) . .
O1 C5 O2 109.4(18) . .
O1 C5 C4 129(2) . .
O2 C5 C4 119(2) . .
C7 C6 C4 118.9(13) . .
C7 C6 H6A 120.5 . .
C4 C6 H6A 120.5 . .
C6 C7 C8 117.2(13) . .
C6 C7 C11 124.3(13) . .
C8 C7 C11 118.4(12) . .
C7 C8 C2 123.8(12) . .
C7 C8 H8A 118.1 . .
C2 C8 H8A 118.1 . .
C10 C9 C9 106.2(8) . 32_455
C10 C9 H9A 126.9 . .
C9 C9 H9A 126.9 32_455 .
C9 C10 N2 119.5(15) . .
C9 C10 C11 132.0(14) . .
N2 C10 C11 108.5(12) . .
C12 C11 C7 119.5(15) . .
C12 C11 C10 133.9(14) . .
C7 C11 C10 105.7(18) . .
N1 C12 C13 128.0(17) . .
N1 C12 C11 115.0(16) . .
C13 C12 C11 116.9(13) . .
N1 C12 C12 46.5(10) . 18
C13 C12 C12 81.5(9) . 18
C11 C12 C12 161.2(9) . 18
N1 C12 C13 86.9(12) . 18
C13 C12 C13 41.1(9) . 18
C11 C12 C13 157.7(11) . 18
C12 C12 C13 40.4(4) 18 18
C12 C13 C13 98.5(9) . 18
C12 C13 C12 58.1(11) . 18
C13 C13 C12 40.4(4) 18 18
C12 C13 H13A 130.8 . .
C13 C13 H13A 130.8 18 .
C12 C13 H13A 171.2 18 .
O6 C14 O5 121.1(17) . .
O6 C14 C15 114.0(18) . .
O5 C14 C15 124.8(18) . .
C16 C15 C17 121.2(14) . .
C16 C15 C14 124.5(15) . .
C17 C15 C14 114.2(15) . .
C15 C16 C15 118.6(19) . 31
C15 C16 H16A 120.7 . .
C15 C16 H16A 120.7 31 .
C15 C17 C18 122.1(14) . .
C15 C17 H17A 119.0 . .
C18 C17 H17A 119.0 . .
C17 C18 C17 113.5(18) 31 .
C17 C18 C21 123.2(9) 31 .
C17 C18 C21 123.2(9) . .
C19 C19 C20 107.2(10) 18 .
C19 C19 H19A 126.4 18 .
C20 C19 H19A 126.4 . .
N3 C20 C21 124.2(13) . .
N3 C20 C19 109.6(18) . .
C21 C20 C19 126.1(16) . .
C20 C21 C22 120(2) . .
C20 C21 C18 115.5(16) . .
C22 C21 C18 124(2) . .
C23 C22 C21 112(3) . .
C23 C22 N4 134(2) . .
C21 C22 N4 114.2(15) . .
C23 C22 C22 79.1(16) . 2_565
C21 C22 C22 168.7(18) . 2_565
N4 C22 C22 54.5(9) . 2_565
C23 C23 C22 100.9(16) 2_565 .
C23 C23 H23A 129.5 2_565 .
C22 C23 H23A 129.5 . .
O7 C24 O8 140(3) . .
O7 C24 C25 113.5(15) . .
O8 C24 C25 104(3) . .
C26 C25 C27 112.9(17) . .
C26 C25 C24 124.9(19) . .
C27 C25 C24 122.2(16) . .
C25 C26 C25 123(2) . 5
C25 C26 H26A 118.4 . .
C25 C26 H26A 118.4 5 .
C28 C27 C25 128.7(15) . .
C28 C27 H27A 115.7 . .
C25 C27 H27A 115.7 . .
C27 C28 C27 113.5(17) 5 .
C27 C28 C29 123.2(8) 5 .
C27 C28 C29 123.2(8) . .
C30 C29 C30 123.5(16) . 5
C30 C29 C28 118.2(8) . .
C30 C29 C28 118.2(8) 5 .
N5 C30 C31 114.2(14) . .
N5 C30 C29 123.9(14) . .
C31 C30 C29 121.4(11) . .
N5 C30 C30 39.4(10) . 31
C31 C30 C30 75.3(7) . 31
C29 C30 C30 163.2(8) . 31
C31 C31 C30 104.7(7) 31 .
C31 C31 H31A 127.6 31 .
C30 C31 H31A 127.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.797(10) .
Zn1 O7 1.852(13) .
Zn1 O5 1.871(10) .
Zn1 O1 1.909(10) 4
Zn2 O8 1.762(12) .
Zn2 O9 1.849(11) .
Zn2 O2 1.913(12) 4
Zn2 O3 1.920(13) .
Mn1 N2 1.948(17) .
Mn1 N2 1.948(17) 18
Mn1 N1 2.044(13) .
Mn1 N1 2.044(13) 15_454
Mn1 Cl2 2.267(17) .
Mn1 Cl1 2.48(3) .
Mn2 N4 1.45(3) .
Mn2 N4 1.45(3) 17_565
Mn2 N3 2.011(18) 17_565
Mn2 N3 2.011(18) .
Mn2 Cl4 2.29(2) 17_565
Mn2 Cl4 2.29(2) .
Mn3 N5 2.04(2) 28
Mn3 N5 2.04(2) .
Mn3 N5 2.04(2) 27_455
Mn3 N5 2.04(2) 2_565
Mn3 Cl3 2.28(3) .
Mn3 Cl3 2.28(3) 27_455
O1 C5 1.29(2) .
O1 Zn1 1.909(10) 3
O2 C5 1.36(2) .
O2 Zn2 1.913(12) 3
O3 C1 1.409(18) .
O4 C1 1.175(17) .
O5 C14 1.326(19) .
O6 C14 1.309(19) .
O7 C24 1.27(4) .
O8 C24 1.42(3) .
N1 C12 1.264(14) 18
N1 C12 1.264(14) .
N2 C10 1.463(14) 32_455
N2 C10 1.463(14) .
N3 C20 1.339(17) 18
N3 C20 1.339(17) .
N4 C22 1.57(4) .
N4 C22 1.57(4) 2_565
N5 C30 1.298(15) 31
N5 C30 1.298(15) .
C1 C2 1.436(16) .
C2 C3 1.368(14) .
C2 C8 1.428(15) .
C3 C4 1.344(15) .
C3 H3A 0.9300 .
C4 C5 1.39(2) .
C4 C6 1.402(14) .
C6 C7 1.384(14) .
C6 H6A 0.9300 .
C7 C8 1.418(14) .
C7 C11 1.564(19) .
C8 H8A 0.9300 .
C9 C10 1.311(14) .
C9 C9 1.31(2) 32_455
C9 H9A 0.9300 .
C10 C11 1.63(2) .
C11 C12 1.49(2) .
C12 C13 1.330(17) .
C12 C12 1.74(3) 18
C12 C13 2.028(19) 18
C13 C13 1.35(2) 18
C13 C12 2.028(19) 18
C13 H13A 0.9300 .
C14 C15 1.512(19) .
C15 C16 1.310(16) .
C15 C17 1.337(16) .
C16 C15 1.310(16) 31
C16 H16A 0.9300 .
C17 C18 1.378(12) .
C17 H17A 0.9300 .
C18 C17 1.378(12) 31
C18 C21 1.58(2) .
C19 C19 1.27(2) 18
C19 C20 1.487(18) .
C19 H19A 0.9300 .
C20 C21 1.45(2) .
C21 C22 1.46(3) .
C22 C23 1.45(3) .
C22 C22 1.83(6) 2_565
C23 C23 1.28(3) 2_565
C23 H23A 0.9300 .
C24 C25 1.67(3) .
C25 C26 1.365(13) .
C25 C27 1.418(17) .
C26 C25 1.365(13) 5
C26 H26A 0.9300 .
C27 C28 1.274(12) .
C27 H27A 0.9300 .
C28 C27 1.274(12) 5
C28 C29 1.57(2) .
C29 C30 1.489(14) .
C29 C30 1.489(14) 5
C30 C31 1.388(15) .
C30 C30 2.01(3) 31
C31 C31 1.302(18) 31
C31 H31A 0.9300 .
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 -0.010 -0.014 -0.004 25678 5743 ' '
