#------------------------------------------------------------------------------
#$Date: 2020-06-26 00:42:06 +0300 (Fri, 26 Jun 2020) $
#$Revision: 253449 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/78/4517810.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_4517810
loop_
_publ_author_name
'Hazra, Abhijit'
'Bej, Sourav'
'Mondal, Amita'
'Murmu, Naresh Chandra'
'Banerjee, Priyabrata'
_publ_section_title
;
 Discerning Detection of Mutagenic Biopollutant TNP from Water and Soil
 Samples with Transition Metal-Containing Luminescence Metal--Organic
 Frameworks
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c01194
_journal_year                    2020
_chemical_formula_sum            'C46 H38 Cl0 Mn3 N4 O16'
_chemical_formula_weight         1067.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                99.097(7)
_cell_angle_beta                 90.829(7)
_cell_angle_gamma                104.910(7)
_cell_formula_units_Z            1
_cell_length_a                   9.532(5)
_cell_length_b                   11.506(6)
_cell_length_c                   14.533(8)
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.48
_cell_volume                     1518.3(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker smart Apex-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1382
_diffrn_reflns_av_unetI/netI     0.1753
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.469
_diffrn_reflns_theta_min         1.421
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       Block
_exptl_crystal_F_000             545
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         7774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0813P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3069
_reflns_number_total             7774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c01194_si_002.cif
_cod_data_source_block           1A
_cod_database_code               4517810
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.500000 0.000000 0.000000 0.0358(2) Uani 1 2 d S . P . .
Mn2 Mn 0.29101(7) -0.31683(5) -0.07301(5) 0.0400(2) Uani 1 1 d . . . . .
O3 O 0.3238(3) -0.1461(2) 0.03829(19) 0.0431(7) Uani 1 1 d . . . . .
O4 O 0.2695(3) -0.3268(3) 0.0828(2) 0.0520(8) Uani 1 1 d . . . . .
O1 O 0.6269(3) -0.1272(2) -0.0366(2) 0.0499(8) Uani 1 1 d . . . . .
O7 O 0.4072(3) -0.0358(3) -0.1414(2) 0.0536(8) Uani 1 1 d . . . . .
N1 N 1.0503(4) -0.3046(3) -0.0774(3) 0.0462(9) Uani 1 1 d . . . . .
O2 O 0.5151(3) -0.3273(3) -0.0689(2) 0.0548(8) Uani 1 1 d . . . . .
O6 O 0.3036(3) -0.2337(3) -0.1912(2) 0.0580(9) Uani 1 1 d . . . . .
O5 O 0.2199(4) -0.5057(3) -0.1264(3) 0.0635(10) Uani 1 1 d . . . . .
C2 C 0.7728(4) -0.2638(4) -0.0670(3) 0.0375(10) Uani 1 1 d . . . . .
O8 O 0.1707(4) 0.0011(4) -0.5418(2) 0.0856(12) Uani 1 1 d . . . . .
C6 C 0.8972(5) -0.1681(4) -0.0621(3) 0.0506(12) Uani 1 1 d . . . . .
H6 H 0.889461 -0.088265 -0.054885 0.061 Uiso 1 1 calc R U . . .
N2 N 0.2610(5) -0.6903(4) -0.1741(3) 0.0670(12) Uani 1 1 d . . . . .
C7 C 0.2900(4) -0.2137(4) 0.1019(3) 0.0437(11) Uani 1 1 d . . . . .
C4 C 0.9310(4) -0.3981(4) -0.0834(3) 0.0467(11) Uani 1 1 d . . . . .
H4 H 0.941578 -0.477064 -0.090581 0.056 Uiso 1 1 calc R U . . .
C1 C 0.6264(4) -0.2371(4) -0.0564(3) 0.0411(10) Uani 1 1 d . . . . .
C12 C 0.2966(5) -0.0965(4) -0.2942(3) 0.0461(11) Uani 1 1 d . . . . .
C5 C 1.0326(5) -0.1910(4) -0.0679(3) 0.0503(12) Uani 1 1 d . . . . .
H5 H 1.114365 -0.125505 -0.065179 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2040(5) -0.0552(5) -0.6262(3) 0.0534(12) Uani 1 1 d . . . . .
C21 C 0.2624(5) -0.1572(4) -0.8026(3) 0.0430(11) Uani 1 1 d . . . . .
C22 C 0.2475(5) -0.0390(4) -0.7867(3) 0.0474(11) Uani 1 1 d . . . . .
H22 H 0.259142 0.006445 -0.834894 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7906(4) -0.3808(4) -0.0791(3) 0.0462(11) Uani 1 1 d . . . . .
H3 H 0.709862 -0.447715 -0.084363 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3400(5) -0.1246(5) -0.2018(3) 0.0468(11) Uani 1 1 d . . . . .
C17 C 0.3933(5) -0.0108(4) -0.3380(3) 0.0615(14) Uani 1 1 d . . . . .
H17 H 0.485502 0.027910 -0.310244 0.074 Uiso 1 1 calc R U . . .
C15 C 0.2129(7) -0.0370(5) -0.4589(3) 0.0668(15) Uani 1 1 d . . . . .
C23 C 0.2154(5) 0.0117(4) -0.6989(3) 0.0585(13) Uani 1 1 d . . . . .
H23 H 0.201531 0.089775 -0.688821 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2503(5) -0.2224(4) -0.7294(3) 0.0546(12) Uani 1 1 d . . . . .
H20 H 0.260783 -0.301461 -0.739732 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2226(5) -0.1707(5) -0.6408(3) 0.0617(14) Uani 1 1 d . . . . .
H19 H 0.216811 -0.214254 -0.591609 0.074 Uiso 1 1 calc R U . . .
C13 C 0.1575(6) -0.1479(5) -0.3346(4) 0.0751(16) Uani 1 1 d . . . . .
H13 H 0.091379 -0.204259 -0.306477 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3053(7) -0.5704(5) -0.1400(4) 0.0839(18) Uani 1 1 d . . . . .
H8 H 0.404000 -0.534702 -0.126002 0.101 Uiso 1 1 calc R U . . .
C16 C 0.3521(6) 0.0164(5) -0.4225(4) 0.0697(15) Uani 1 1 d . . . . .
H16 H 0.417410 0.069512 -0.453573 0.084 Uiso 1 1 calc R U . . .
C14 C 0.1156(6) -0.1147(6) -0.4184(4) 0.0838(18) Uani 1 1 d . . . . .
H14 H 0.021379 -0.146866 -0.444814 0.101 Uiso 1 1 calc R U . . .
C10 C 0.3733(8) -0.7590(7) -0.1918(5) 0.129(3) Uani 1 1 d . . . . .
H10A H 0.326790 -0.843059 -0.215889 0.193 Uiso 1 1 calc R U . . .
H10B H 0.437821 -0.724742 -0.236356 0.193 Uiso 1 1 calc R U . . .
H10C H 0.427696 -0.753654 -0.134430 0.193 Uiso 1 1 calc R U . . .
C9 C 0.1192(9) -0.7565(10) -0.1969(7) 0.211(5) Uani 1 1 d . . . . .
H9A H 0.116495 -0.840116 -0.219749 0.316 Uiso 1 1 calc R U . . .
H9B H 0.063560 -0.752204 -0.142516 0.316 Uiso 1 1 calc R U . . .
H9C H 0.078506 -0.723508 -0.244387 0.316 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O1 180.0 . 2_655 ?
O1 Mn1 O7 89.24(12) . 2_655 ?
O1 Mn1 O7 90.76(12) 2_655 2_655 ?
O1 Mn1 O7 90.76(12) . . ?
O1 Mn1 O7 89.24(12) 2_655 . ?
O7 Mn1 O7 180.00(16) 2_655 . ?
O1 Mn1 O3 89.85(11) . 2_655 ?
O1 Mn1 O3 90.15(11) 2_655 2_655 ?
O7 Mn1 O3 90.95(11) 2_655 2_655 ?
O7 Mn1 O3 89.05(11) . 2_655 ?
O1 Mn1 O3 90.15(11) . . ?
O1 Mn1 O3 89.85(11) 2_655 . ?
O7 Mn1 O3 89.05(11) 2_655 . ?
O7 Mn1 O3 90.95(11) . . ?
O3 Mn1 O3 180.0 2_655 . ?
O6 Mn2 O5 104.19(14) . . ?
O6 Mn2 O2 95.98(13) . . ?
O5 Mn2 O2 90.36(12) . . ?
O6 Mn2 O3 98.50(12) . . ?
O5 Mn2 O3 155.39(13) . . ?
O2 Mn2 O3 96.70(11) . . ?
O6 Mn2 O4 155.47(12) . . ?
O5 Mn2 O4 98.52(12) . . ?
O2 Mn2 O4 92.97(12) . . ?
O3 Mn2 O4 57.70(10) . . ?
O6 Mn2 N1 83.85(13) . 1_455 ?
O5 Mn2 N1 89.90(12) . 1_455 ?
O2 Mn2 N1 179.72(12) . 1_455 ?
O3 Mn2 N1 83.11(11) . 1_455 ?
O4 Mn2 N1 87.10(12) . 1_455 ?
O6 Mn2 C7 127.43(14) . . ?
O5 Mn2 C7 126.34(14) . . ?
O2 Mn2 C7 97.09(13) . . ?
O3 Mn2 C7 29.42(11) . . ?
O4 Mn2 C7 28.35(11) . . ?
N1 Mn2 C7 82.84(13) 1_455 . ?
C7 O3 Mn1 141.7(3) . . ?
C7 O3 Mn2 90.1(2) . . ?
Mn1 O3 Mn2 109.15(12) . . ?
C7 O4 Mn2 90.9(3) . . ?
C1 O1 Mn1 146.2(3) . . ?
C11 O7 Mn1 139.6(3) . . ?
C4 N1 C5 117.9(4) . . ?
C4 N1 Mn2 126.4(3) . 1_655 ?
C5 N1 Mn2 115.6(3) . 1_655 ?
C1 O2 Mn2 125.7(3) . . ?
C11 O6 Mn2 132.5(3) . . ?
C8 O5 Mn2 122.2(4) . . ?
C3 C2 C6 117.4(4) . . ?
C3 C2 C1 123.0(4) . . ?
C6 C2 C1 119.6(4) . . ?
C18 O8 C15 118.0(4) . . ?
C5 C6 C2 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C2 C6 H6 119.9 . . ?
C8 N2 C9 125.7(7) . . ?
C8 N2 C10 118.3(5) . . ?
C9 N2 C10 116.0(7) . . ?
O4 C7 O3 120.9(4) . . ?
O4 C7 C21 119.5(4) . 1_556 ?
O3 C7 C21 119.4(4) . 1_556 ?
O4 C7 Mn2 60.7(2) . . ?
O3 C7 Mn2 60.4(2) . . ?
C21 C7 Mn2 170.1(3) 1_556 . ?
N1 C4 C3 122.3(4) . . ?
N1 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
O1 C1 O2 126.2(4) . . ?
O1 C1 C2 116.4(4) . . ?
O2 C1 C2 117.3(4) . . ?
C13 C12 C17 118.5(4) . . ?
C13 C12 C11 120.8(4) . . ?
C17 C12 C11 120.6(4) . . ?
N1 C5 C6 122.5(4) . . ?
N1 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C19 C18 O8 123.5(4) . . ?
C19 C18 C23 120.6(4) . . ?
O8 C18 C23 115.9(4) . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 C7 120.4(4) . 1_554 ?
C22 C21 C7 120.1(4) . 1_554 ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
O6 C11 O7 125.7(4) . . ?
O6 C11 C12 117.1(4) . . ?
O7 C11 C12 117.2(4) . . ?
C16 C17 C12 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C14 C15 C16 123.5(5) . . ?
C14 C15 O8 119.6(6) . . ?
C16 C15 O8 116.7(5) . . ?
C22 C23 C18 119.5(4) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
O5 C8 N2 122.5(6) . . ?
O5 C8 H8 118.7 . . ?
N2 C8 H8 118.7 . . ?
C15 C16 C17 118.4(5) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C15 C14 C13 119.0(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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
Mn1 O1 2.138(3) . ?
Mn1 O1 2.138(3) 2_655 ?
Mn1 O7 2.161(3) 2_655 ?
Mn1 O7 2.161(3) . ?
Mn1 O3 2.197(3) 2_655 ?
Mn1 O3 2.197(3) . ?
Mn2 O6 2.084(3) . ?
Mn2 O5 2.116(3) . ?
Mn2 O2 2.171(3) . ?
Mn2 O3 2.288(3) . ?
Mn2 O4 2.295(3) . ?
Mn2 N1 2.335(4) 1_455 ?
Mn2 C7 2.631(5) . ?
O3 C7 1.293(5) . ?
O4 C7 1.250(5) . ?
O1 C1 1.251(5) . ?
O7 C11 1.260(5) . ?
N1 C4 1.340(5) . ?
N1 C5 1.347(5) . ?
O2 C1 1.266(5) . ?
O6 C11 1.249(5) . ?
O5 C8 1.234(6) . ?
C2 C3 1.384(5) . ?
C2 C6 1.387(5) . ?
C2 C1 1.510(5) . ?
O8 C18 1.375(5) . ?
O8 C15 1.431(6) . ?
C6 C5 1.383(6) . ?
C6 H6 0.9300 . ?
N2 C8 1.344(6) . ?
N2 C9 1.377(8) . ?
N2 C10 1.489(7) . ?
C7 C21 1.494(6) 1_556 ?
C4 C3 1.403(5) . ?
C4 H4 0.9300 . ?
C12 C13 1.385(6) . ?
C12 C17 1.405(6) . ?
C12 C11 1.506(6) . ?
C5 H5 0.9300 . ?
C18 C19 1.369(6) . ?
C18 C23 1.393(6) . ?
C21 C20 1.385(6) . ?
C21 C22 1.387(6) . ?
C22 C23 1.389(6) . ?
C22 H22 0.9300 . ?
C3 H3 0.9300 . ?
C17 C16 1.390(6) . ?
C17 H17 0.9300 . ?
C15 C14 1.327(7) . ?
C15 C16 1.369(7) . ?
C23 H23 0.9300 . ?
C20 C19 1.390(6) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C13 C14 1.415(7) . ?
C13 H13 0.9300 . ?
C8 H8 0.9300 . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
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
C3 C2 C6 C5 -0.9(7) . . . . ?
C1 C2 C6 C5 177.4(4) . . . . ?
Mn2 O4 C7 O3 -5.9(4) . . . . ?
Mn2 O4 C7 C21 168.6(3) . . . 1_556 ?
Mn1 O3 C7 O4 -116.2(4) . . . . ?
Mn2 O3 C7 O4 5.9(4) . . . . ?
Mn1 O3 C7 C21 69.2(6) . . . 1_556 ?
Mn2 O3 C7 C21 -168.6(3) . . . 1_556 ?
Mn1 O3 C7 Mn2 -122.1(4) . . . . ?
C5 N1 C4 C3 -0.6(7) . . . . ?
Mn2 N1 C4 C3 175.5(3) 1_655 . . . ?
Mn1 O1 C1 O2 6.7(9) . . . . ?
Mn1 O1 C1 C2 -174.0(3) . . . . ?
Mn2 O2 C1 O1 6.3(6) . . . . ?
Mn2 O2 C1 C2 -173.1(3) . . . . ?
C3 C2 C1 O1 173.1(4) . . . . ?
C6 C2 C1 O1 -5.1(6) . . . . ?
C3 C2 C1 O2 -7.5(6) . . . . ?
C6 C2 C1 O2 174.3(4) . . . . ?
C4 N1 C5 C6 1.5(7) . . . . ?
Mn2 N1 C5 C6 -175.1(4) 1_655 . . . ?
C2 C6 C5 N1 -0.7(7) . . . . ?
C15 O8 C18 C19 25.8(8) . . . . ?
C15 O8 C18 C23 -155.6(5) . . . . ?
C20 C21 C22 C23 -2.4(7) . . . . ?
C7 C21 C22 C23 177.1(4) 1_554 . . . ?
C6 C2 C3 C4 1.7(6) . . . . ?
C1 C2 C3 C4 -176.5(4) . . . . ?
N1 C4 C3 C2 -1.0(7) . . . . ?
Mn2 O6 C11 O7 15.0(7) . . . . ?
Mn2 O6 C11 C12 -163.4(3) . . . . ?
Mn1 O7 C11 O6 0.8(8) . . . . ?
Mn1 O7 C11 C12 179.2(3) . . . . ?
C13 C12 C11 O6 45.3(6) . . . . ?
C17 C12 C11 O6 -139.4(4) . . . . ?
C13 C12 C11 O7 -133.3(5) . . . . ?
C17 C12 C11 O7 42.1(6) . . . . ?
C13 C12 C17 C16 -3.4(7) . . . . ?
C11 C12 C17 C16 -178.9(4) . . . . ?
C18 O8 C15 C14 -99.3(6) . . . . ?
C18 O8 C15 C16 84.6(6) . . . . ?
C21 C22 C23 C18 2.6(7) . . . . ?
C19 C18 C23 C22 -0.7(7) . . . . ?
O8 C18 C23 C22 -179.5(4) . . . . ?
C22 C21 C20 C19 0.4(7) . . . . ?
C7 C21 C20 C19 -179.1(4) 1_554 . . . ?
O8 C18 C19 C20 177.4(4) . . . . ?
C23 C18 C19 C20 -1.3(8) . . . . ?
C21 C20 C19 C18 1.4(7) . . . . ?
C17 C12 C13 C14 0.6(8) . . . . ?
C11 C12 C13 C14 176.0(5) . . . . ?
Mn2 O5 C8 N2 -179.8(4) . . . . ?
C9 N2 C8 O5 -0.9(10) . . . . ?
C10 N2 C8 O5 177.4(6) . . . . ?
C14 C15 C16 C17 -1.0(9) . . . . ?
O8 C15 C16 C17 174.9(4) . . . . ?
C12 C17 C16 C15 3.7(8) . . . . ?
C16 C15 C14 C13 -1.9(9) . . . . ?
O8 C15 C14 C13 -177.6(5) . . . . ?
C12 C13 C14 C15 2.1(9) . . . . ?
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 0.037 0.500 0.500 478 151 ' '
