#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:13:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179236 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/56/4315665.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_4315665
loop_
_publ_author_name
'Choong-Sun Lim'
'Jennifer K. Schnobrich'
'Antek G. Wong-Foy'
'Adam J. Matzger'
_publ_contact_author_address
'Dept. of Chem., University of Michigan, 930 N. University, Ann Arbor, MI 48109'
_publ_contact_author_email       matzger@umich.edu
_publ_contact_author_fax         '(734) 647-4865'
_publ_contact_author_name        'Adam J. Matzger'
_publ_contact_author_phone       '(734) 615-6627'
_publ_section_title
;
 Metal-Dependent Phase Selection in Coordination Polymers Derived from a
 C2v-Symmetric Tricarboxylate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5271
_journal_page_last               5275
_journal_paper_doi               10.1021/ic100378p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C36 H28 Mn3 N2 O16'
_chemical_formula_sum            'C36 H28 Mn3 N2 O16'
_chemical_formula_weight         909.42
_chemical_name_common            Mn3BPTC
_chemical_name_systematic
; 
 Mn3BPTC 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            9
_cell_length_a                   32.1587(12)
_cell_length_b                   32.1587(12)
_cell_length_c                   14.8229(6)
_cell_measurement_reflns_used    11433
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      66.47
_cell_measurement_theta_min      6.76
_cell_volume                     13275.8(9)
_computing_cell_refinement       FS-Process
_computing_data_collection       'Crystal Clear 1.2'
_computing_data_reduction        'CrystalStructure 3.8'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      253(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_sigmaI/netI    0.1552
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18108
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         6.77
_exptl_absorpt_coefficient_mu    5.577
_exptl_absorpt_correction_T_max  0.327
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             4149
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.2086
_refine_ls_R_factor_gt           0.1321
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3575
_refine_ls_wR_factor_ref         0.4133
_reflns_number_gt                1938
_reflns_number_total             5128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100378p_si_002_2.cif
_cod_data_source_block           Compound-1
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4315665
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Mn1 Mn 0.91875(6) 0.12361(6) 0.19991(11) 0.0876(8) Uani 1 1 d . . .
Mn2 Mn 0.8333 0.1667 0.1667 0.0730(8) Uani 1 2 d S . .
O1 O 0.8393(2) 0.1024(2) 0.1920(4) 0.078(2) Uani 1 1 d . . .
O2 O 0.7785(2) 0.1377(2) 0.2647(4) 0.0737(18) Uani 1 1 d . . .
O3 O 0.7806(2) 0.1308(2) 0.0619(5) 0.083(2) Uani 1 1 d . . .
O4 O 0.9051(7) 0.0746(7) 0.3222(11) 0.313(9) Uani 1 1 d . . .
O5 O 0.9356(3) 0.1755(4) 0.2870(8) 0.180(5) Uani 1 1 d . . .
O6 O 0.9880(4) 0.1273(5) 0.1905(7) 0.169(4) Uani 1 1 d . . .
O7 O 0.9353(3) 0.1620(4) 0.0805(7) 0.151(4) Uani 1 1 d . . .
O9 O 0.8680(3) 0.0575(2) 0.1354(5) 0.096(2) Uani 1 1 d . . .
N1 N 1.0629(7) 0.1769(8) 0.1286(15) 0.274(12) Uani 1 1 d . . .
C1 C 0.7459(5) 0.1296(5) 0.0276(8) 0.104(4) Uani 1 1 d . . .
C2 C 0.7129(4) 0.0888(4) -0.0345(8) 0.093(3) Uani 1 1 d . . .
C3 C 0.7272(4) 0.0570(4) -0.0591(7) 0.101(4) Uani 1 1 d . . .
H4 H 0.7557 0.0604 -0.0367 0.121 Uiso 1 1 calc R . .
C4 C 0.6974(3) 0.0173(4) -0.1215(8) 0.089(3) Uani 1 1 d . . .
H5 H 0.7075 -0.0030 -0.1445 0.107 Uiso 1 1 calc R . .
C5 C 0.6522(4) 0.0122(4) -0.1438(7) 0.084(3) Uani 1 1 d . . .
C6 C 0.6709(5) 0.0826(4) -0.0607(9) 0.117(4) Uani 1 1 d . . .
H6 H 0.6621 0.1044 -0.0402 0.141 Uiso 1 1 calc R . .
C7 C 0.6387(4) 0.0454(4) -0.1173(10) 0.136(6) Uani 1 1 d . . .
H7 H 0.6100 0.0431 -0.1361 0.163 Uiso 1 1 calc R . .
C8 C 0.7448(4) 0.1434(4) 0.2880(7) 0.090(3) Uani 1 1 d . . .
C9 C 0.7112(4) 0.1124(4) 0.3636(7) 0.082(3) Uani 1 1 d . . .
C10 C 0.6715(4) 0.1209(4) 0.3891(7) 0.087(3) Uani 1 1 d . . .
H1 H 0.6681 0.1448 0.3606 0.104 Uiso 1 1 calc R . .
C11 C 0.6401(4) 0.0934(3) 0.4547(6) 0.073(3) Uani 1 1 d . . .
C12 C 0.6441(3) 0.0562(3) 0.4951(6) 0.072(3) Uani 1 1 d . . .
H2 H 0.6215 0.0361 0.5371 0.087 Uiso 1 1 calc R . .
C13 C 0.6837(4) 0.0493(4) 0.4711(7) 0.079(3) Uani 1 1 d . . .
C14 C 0.7166(3) 0.0786(3) 0.4044(6) 0.076(3) Uani 1 1 d . . .
H3 H 0.7422 0.0742 0.3888 0.091 Uiso 1 1 calc R . .
C15 C 1.0205(9) 0.1597(18) 0.165(2) 0.56(5) Uani 1 1 d . . .
H14 H 1.0154 0.1855 0.1740 0.672 Uiso 1 1 calc R . .
C16 C 1.0618(11) 0.1348(10) 0.098(3) 0.41(3) Uani 1 1 d . . .
H8 H 1.0753 0.1236 0.1434 0.491 Uiso 1 1 calc R . .
H9 H 1.0803 0.1416 0.0436 0.491 Uiso 1 1 calc R . .
H10 H 1.0292 0.1104 0.0864 0.491 Uiso 1 1 calc R . .
C17 C 1.1042(6) 0.2370(10) 0.1188(12) 0.291(16) Uani 1 1 d . . .
H11 H 1.0961 0.2501 0.0680 0.349 Uiso 1 1 calc R . .
H12 H 1.1356 0.2410 0.1102 0.349 Uiso 1 1 calc R . .
H13 H 1.1039 0.2534 0.1728 0.349 Uiso 1 1 calc R . .
C18 C 0.8341(4) 0.0662(5) 0.1517(8) 0.091(3) Uani 1 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 0.0000 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'
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
O5 Mn1 O7 100.2(5) . . ?
O5 Mn1 O9 152.2(4) . . ?
O7 Mn1 O9 92.9(4) . . ?
O5 Mn1 O6 99.0(4) . . ?
O7 Mn1 O6 87.8(4) . . ?
O9 Mn1 O6 106.0(4) . . ?
O5 Mn1 O4 86.6(7) . . ?
O7 Mn1 O4 171.4(6) . . ?
O9 Mn1 O4 83.3(5) . . ?
O6 Mn1 O4 85.8(5) . . ?
O5 Mn1 O1 94.6(3) . . ?
O7 Mn1 O1 92.8(3) . . ?
O9 Mn1 O1 60.1(2) . . ?
O6 Mn1 O1 166.1(4) . . ?
O4 Mn1 O1 91.9(5) . . ?
O5 Mn1 C18 123.4(4) . . ?
O7 Mn1 C18 93.2(4) . . ?
O9 Mn1 C18 30.6(3) . . ?
O6 Mn1 C18 136.6(5) . . ?
O4 Mn1 C18 87.4(5) . . ?
O1 Mn1 C18 29.5(3) . . ?
O2 Mn2 O2 179.998(1) . 13_655 ?
O2 Mn2 O3 90.0(3) . . ?
O2 Mn2 O3 90.0(3) 13_655 . ?
O2 Mn2 O3 90.0(3) . 13_655 ?
O2 Mn2 O3 90.0(3) 13_655 13_655 ?
O3 Mn2 O3 180.000(1) . 13_655 ?
O2 Mn2 O1 94.9(2) . 13_655 ?
O2 Mn2 O1 85.1(2) 13_655 13_655 ?
O3 Mn2 O1 88.0(3) . 13_655 ?
O3 Mn2 O1 92.0(3) 13_655 13_655 ?
O2 Mn2 O1 85.1(2) . . ?
O2 Mn2 O1 94.9(2) 13_655 . ?
O3 Mn2 O1 92.0(3) . . ?
O3 Mn2 O1 88.0(3) 13_655 . ?
O1 Mn2 O1 180.0 13_655 . ?
C18 O1 Mn2 139.7(7) . . ?
C18 O1 Mn1 85.0(7) . . ?
Mn2 O1 Mn1 109.6(3) . . ?
C8 O2 Mn2 136.8(7) . . ?
C1 O3 Mn2 141.7(8) . . ?
C1 O5 Mn1 136.2(8) 13_655 . ?
C15 O6 Mn1 122(2) . . ?
C8 O7 Mn1 133.4(8) 13_655 . ?
C18 O9 Mn1 90.5(8) . . ?
C16 N1 C15 102(3) . . ?
C16 N1 C17 133(3) . . ?
C15 N1 C17 125(4) . . ?
O3 C1 O5 124.4(11) . 13_655 ?
O3 C1 C2 121.1(12) . . ?
O5 C1 C2 114.1(11) 13_655 . ?
C6 C2 C3 120.7(12) . . ?
C6 C2 C1 121.9(11) . . ?
C3 C2 C1 117.4(12) . . ?
C2 C3 C4 120.0(11) . . ?
C2 C3 H4 120.0 . . ?
C4 C3 H4 120.0 . . ?
C5 C4 C3 115.5(10) . . ?
C5 C4 H5 122.2 . . ?
C3 C4 H5 122.2 . . ?
C4 C5 C7 122.7(11) . . ?
C4 C5 C13 117.4(10) . 5_544 ?
C7 C5 C13 119.9(9) . 5_544 ?
C2 C6 C7 124.7(12) . . ?
C2 C6 H6 117.7 . . ?
C7 C6 H6 117.7 . . ?
C6 C7 C5 116.1(11) . . ?
C6 C7 H7 122.0 . . ?
C5 C7 H7 122.0 . . ?
O2 C8 O7 128.0(9) . 13_655 ?
O2 C8 C9 119.7(11) . . ?
O7 C8 C9 112.2(11) 13_655 . ?
C14 C9 C10 120.8(10) . . ?
C14 C9 C8 121.7(11) . . ?
C10 C9 C8 117.5(10) . . ?
C11 C10 C9 119.4(11) . . ?
C11 C10 H1 120.3 . . ?
C9 C10 H1 120.3 . . ?
C10 C11 C12 120.3(11) . . ?
C10 C11 C18 121.7(11) . 5_545 ?
C12 C11 C18 118.0(10) . 5_545 ?
C13 C12 C11 119.4(9) . . ?
C13 C12 H2 120.3 . . ?
C11 C12 H2 120.3 . . ?
C12 C13 C14 119.8(9) . . ?
C12 C13 C5 120.7(10) . 9_655 ?
C14 C13 C5 119.2(10) . 9_655 ?
C9 C14 C13 120.2(10) . . ?
C9 C14 H3 119.9 . . ?
C13 C14 H3 119.9 . . ?
O6 C15 N1 146(5) . . ?
O6 C15 H14 106.8 . . ?
N1 C15 H14 106.8 . . ?
N1 C16 H8 109.5 . . ?
N1 C16 H9 109.5 . . ?
H8 C16 H9 109.5 . . ?
N1 C16 H10 109.5 . . ?
H8 C16 H10 109.5 . . ?
H9 C16 H10 109.5 . . ?
N1 C17 H11 109.5 . . ?
N1 C17 H12 109.5 . . ?
H11 C17 H12 109.5 . . ?
N1 C17 H13 109.5 . . ?
H11 C17 H13 109.5 . . ?
H12 C17 H13 109.5 . . ?
O1 C18 O9 124.4(12) . . ?
O1 C18 C11 123.2(11) . 9_654 ?
O9 C18 C11 112.3(12) . 9_654 ?
O1 C18 Mn1 65.5(7) . . ?
O9 C18 Mn1 58.9(6) . . ?
C11 C18 Mn1 170.9(9) 9_654 . ?
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 O5 1.960(9) . ?
Mn1 O7 2.070(8) . ?
Mn1 O9 2.151(7) . ?
Mn1 O6 2.174(9) . ?
Mn1 O4 2.296(14) . ?
Mn1 O1 2.294(7) . ?
Mn1 C18 2.511(13) . ?
Mn2 O2 2.109(6) . ?
Mn2 O2 2.109(6) 13_655 ?
Mn2 O3 2.159(7) . ?
Mn2 O3 2.159(7) 13_655 ?
Mn2 O1 2.202(7) 13_655 ?
Mn2 O1 2.202(7) . ?
O1 C18 1.243(13) . ?
O2 C8 1.236(12) . ?
O3 C1 1.211(12) . ?
O5 C1 1.249(13) 13_655 ?
O6 C15 1.11(3) . ?
O7 C8 1.286(12) 13_655 ?
O9 C18 1.276(12) . ?
N1 C16 1.41(3) . ?
N1 C15 1.31(3) . ?
N1 C17 1.72(3) . ?
C1 O5 1.249(13) 13_655 ?
C1 C2 1.517(15) . ?
C2 C6 1.322(14) . ?
C2 C3 1.362(14) . ?
C3 C4 1.477(14) . ?
C3 H4 0.9300 . ?
C4 C5 1.417(12) . ?
C4 H5 0.9300 . ?
C5 C7 1.397(13) . ?
C5 C13 1.513(14) 5_544 ?
C6 C7 1.402(14) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O7 1.286(12) 13_655 ?
C8 C9 1.529(13) . ?
C9 C14 1.331(12) . ?
C9 C10 1.479(14) . ?
C10 C11 1.364(12) . ?
C10 H1 0.9300 . ?
C11 C12 1.401(13) . ?
C11 C18 1.486(15) 5_545 ?
C12 C13 1.442(12) . ?
C12 H2 0.9300 . ?
C13 C14 1.409(13) . ?
C13 C5 1.513(14) 9_655 ?
C14 H3 0.9300 . ?
C15 H14 0.9300 . ?
C16 H8 0.9600 . ?
C16 H9 0.9600 . ?
C16 H10 0.9600 . ?
C17 H11 0.9600 . ?
C17 H12 0.9600 . ?
C17 H13 0.9600 . ?
C18 C11 1.486(15) 9_654 ?
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
O2 Mn2 O1 C18 117.0(11) . . . . ?
O2 Mn2 O1 C18 -63.0(11) 13_655 . . . ?
O3 Mn2 O1 C18 27.1(11) . . . . ?
O3 Mn2 O1 C18 -152.9(11) 13_655 . . . ?
O1 Mn2 O1 C18 146(22) 13_655 . . . ?
O2 Mn2 O1 Mn1 -137.0(3) . . . . ?
O2 Mn2 O1 Mn1 43.0(3) 13_655 . . . ?
O3 Mn2 O1 Mn1 133.1(3) . . . . ?
O3 Mn2 O1 Mn1 -46.9(3) 13_655 . . . ?
O1 Mn2 O1 Mn1 -108(20) 13_655 . . . ?
O5 Mn1 O1 C18 -168.1(7) . . . . ?
O7 Mn1 O1 C18 91.4(6) . . . . ?
O9 Mn1 O1 C18 -0.3(6) . . . . ?
O6 Mn1 O1 C18 -1.0(16) . . . . ?
O4 Mn1 O1 C18 -81.4(8) . . . . ?
O5 Mn1 O1 Mn2 50.5(5) . . . . ?
O7 Mn1 O1 Mn2 -49.9(4) . . . . ?
O9 Mn1 O1 Mn2 -141.6(4) . . . . ?
O6 Mn1 O1 Mn2 -142.4(13) . . . . ?
O4 Mn1 O1 Mn2 137.3(6) . . . . ?
C18 Mn1 O1 Mn2 -141.4(7) . . . . ?
O2 Mn2 O2 C8 35(21) 13_655 . . . ?
O3 Mn2 O2 C8 -70.0(10) . . . . ?
O3 Mn2 O2 C8 110.0(10) 13_655 . . . ?
O1 Mn2 O2 C8 18.0(10) 13_655 . . . ?
O1 Mn2 O2 C8 -162.0(10) . . . . ?
O2 Mn2 O3 C1 63.0(14) . . . . ?
O2 Mn2 O3 C1 -116.9(14) 13_655 . . . ?
O3 Mn2 O3 C1 -166(15) 13_655 . . . ?
O1 Mn2 O3 C1 -31.9(14) 13_655 . . . ?
O1 Mn2 O3 C1 148.1(14) . . . . ?
O7 Mn1 O5 C1 64.4(17) . . . 13_655 ?
O9 Mn1 O5 C1 -52(2) . . . 13_655 ?
O6 Mn1 O5 C1 153.8(16) . . . 13_655 ?
O4 Mn1 O5 C1 -121.0(17) . . . 13_655 ?
O1 Mn1 O5 C1 -29.3(17) . . . 13_655 ?
C18 Mn1 O5 C1 -36.3(19) . . . 13_655 ?
O5 Mn1 O6 C15 -62(3) . . . . ?
O7 Mn1 O6 C15 38(3) . . . . ?
O9 Mn1 O6 C15 130(3) . . . . ?
O4 Mn1 O6 C15 -148(3) . . . . ?
O1 Mn1 O6 C15 131(3) . . . . ?
C18 Mn1 O6 C15 130(3) . . . . ?
O5 Mn1 O7 C8 -55.5(13) . . . 13_655 ?
O9 Mn1 O7 C8 99.8(12) . . . 13_655 ?
O6 Mn1 O7 C8 -154.2(13) . . . 13_655 ?
O4 Mn1 O7 C8 163(3) . . . 13_655 ?
O1 Mn1 O7 C8 39.6(12) . . . 13_655 ?
C18 Mn1 O7 C8 69.2(13) . . . 13_655 ?
O5 Mn1 O9 C18 27.0(11) . . . . ?
O7 Mn1 O9 C18 -91.4(6) . . . . ?
O6 Mn1 O9 C18 -179.9(6) . . . . ?
O4 Mn1 O9 C18 96.4(7) . . . . ?
O1 Mn1 O9 C18 0.3(6) . . . . ?
Mn2 O3 C1 O5 6(2) . . . 13_655 ?
Mn2 O3 C1 C2 -166.2(7) . . . . ?
O3 C1 C2 C6 168.8(12) . . . . ?
O5 C1 C2 C6 -4(2) 13_655 . . . ?
O3 C1 C2 C3 -7.9(19) . . . . ?
O5 C1 C2 C3 178.8(12) 13_655 . . . ?
C6 C2 C3 C4 4.8(18) . . . . ?
C1 C2 C3 C4 -178.4(10) . . . . ?
C2 C3 C4 C5 -6.7(15) . . . . ?
C3 C4 C5 C7 6.9(16) . . . . ?
C3 C4 C5 C13 -170.8(9) . . . 5_544 ?
C3 C2 C6 C7 -3(2) . . . . ?
C1 C2 C6 C7 -179.4(13) . . . . ?
C2 C6 C7 C5 3(2) . . . . ?
C4 C5 C7 C6 -4.9(19) . . . . ?
C13 C5 C7 C6 172.8(11) 5_544 . . . ?
Mn2 O2 C8 O7 2(2) . . . 13_655 ?
Mn2 O2 C8 C9 177.8(6) . . . . ?
O2 C8 C9 C14 -1.4(16) . . . . ?
O7 C8 C9 C14 175.1(11) 13_655 . . . ?
O2 C8 C9 C10 179.6(9) . . . . ?
O7 C8 C9 C10 -3.9(14) 13_655 . . . ?
C14 C9 C10 C11 -0.5(15) . . . . ?
C8 C9 C10 C11 178.5(9) . . . . ?
C9 C10 C11 C12 -2.6(13) . . . . ?
C9 C10 C11 C18 178.2(9) . . . 5_545 ?
C10 C11 C12 C13 4.2(13) . . . . ?
C18 C11 C12 C13 -176.5(8) 5_545 . . . ?
C11 C12 C13 C14 -2.9(13) . . . . ?
C11 C12 C13 C5 171.0(8) . . . 9_655 ?
C10 C9 C14 C13 1.7(15) . . . . ?
C8 C9 C14 C13 -177.2(9) . . . . ?
C12 C13 C14 C9 -0.1(14) . . . . ?
C5 C13 C14 C9 -174.1(9) 9_655 . . . ?
Mn1 O6 C15 N1 -157(5) . . . . ?
C16 N1 C15 O6 14(7) . . . . ?
C17 N1 C15 O6 -169(5) . . . . ?
Mn2 O1 C18 O9 115.1(11) . . . . ?
Mn1 O1 C18 O9 0.5(10) . . . . ?
Mn2 O1 C18 C11 -68.5(14) . . . 9_654 ?
Mn1 O1 C18 C11 176.9(9) . . . 9_654 ?
Mn2 O1 C18 Mn1 114.7(9) . . . . ?
Mn1 O9 C18 O1 -0.5(11) . . . . ?
Mn1 O9 C18 C11 -177.2(7) . . . 9_654 ?
O5 Mn1 C18 O1 14.2(8) . . . . ?
O7 Mn1 C18 O1 -90.2(6) . . . . ?
O9 Mn1 C18 O1 179.5(10) . . . . ?
O6 Mn1 C18 O1 179.6(6) . . . . ?
O4 Mn1 C18 O1 98.5(7) . . . . ?
O5 Mn1 C18 O9 -165.3(7) . . . . ?
O7 Mn1 C18 O9 90.3(6) . . . . ?
O6 Mn1 C18 O9 0.1(9) . . . . ?
O4 Mn1 C18 O9 -81.1(7) . . . . ?
O1 Mn1 C18 O9 -179.5(10) . . . . ?
O5 Mn1 C18 C11 -149(5) . . . 9_654 ?
O7 Mn1 C18 C11 107(5) . . . 9_654 ?
O9 Mn1 C18 C11 16(4) . . . 9_654 ?
O6 Mn1 C18 C11 16(5) . . . 9_654 ?
O4 Mn1 C18 C11 -65(5) . . . 9_654 ?
O1 Mn1 C18 C11 -163(5) . . . 9_654 ?
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 -0.011 -0.012 -0.002 5790 959 ' '
