#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:59:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179461 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/58/4335868.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_4335868
loop_
_publ_author_name
'Lyndsey D. Earl'
'Brian O. Patrick'
'Michael O. Wolf'
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of Bithiophene- and
 Terthiophene-Linked Manganese Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10021
_journal_page_last               10030
_journal_paper_doi               10.1021/ic401305c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C18.67 H17.33 Mn0.67 N1.33 O5.67 S1.33'
_chemical_formula_weight         430.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            12
_cell_length_a                   26.6207(10)
_cell_length_b                   25.8330(10)
_cell_length_c                   9.0398(4)
_cell_measurement_reflns_used    6759
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      57.90
_cell_measurement_theta_min      2.383
_cell_volume                     6216.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker DUO'
_diffrn_measurement_method       'area detector'
_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  0.0918
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            29666
_diffrn_reflns_theta_full        58.10
_diffrn_reflns_theta_max         58.10
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    5.148
_exptl_absorpt_correction_T_max  0.9022
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       rod
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0893P)²+12.2927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                3216
_reflns_number_total             4340
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic401305c_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4335868
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'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
C1 C 0.8943(2) 0.1550(2) 0.8683(7) 0.0282(15) Uani 1 1 d . . .
C2 C 0.8384(2) 0.1522(2) 0.8505(6) 0.0259(14) Uani 1 1 d . . .
C3 C 0.8041(2) 0.1877(2) 0.8909(6) 0.0245(14) Uani 1 1 d . . .
H3 H 0.8122 0.2174 0.9438 0.029 Uiso 1 1 calc R . .
C4 C 0.7543(2) 0.1758(2) 0.8458(6) 0.0207(13) Uani 1 1 d . . .
C5 C 0.7525(2) 0.1296(2) 0.7693(6) 0.0241(14) Uani 1 1 d . . .
C6 C 0.7077(2) 0.1013(2) 0.7212(6) 0.0211(14) Uani 1 1 d . . .
C7 C 0.6965(2) 0.0781(2) 0.5855(7) 0.0227(14) Uani 1 1 d . . .
C8 C 0.6496(2) 0.0516(2) 0.5930(7) 0.0242(14) Uani 1 1 d . . .
H8 H 0.6363 0.0331 0.5139 0.029 Uiso 1 1 calc R . .
C9 C 0.6260(2) 0.0556(2) 0.7250(7) 0.0235(14) Uani 1 1 d . . .
C10 C 0.5758(2) 0.0343(2) 0.7655(8) 0.0326(16) Uani 1 1 d . . .
C11 C 0.7106(2) 0.2098(2) 0.8704(6) 0.0242(14) Uani 1 1 d . . .
C12 C 0.7011(2) 0.2315(2) 1.0099(7) 0.0322(16) Uani 1 1 d . . .
H12 H 0.7229 0.2251 1.0882 0.039 Uiso 1 1 calc R . .
C13 C 0.6593(2) 0.2627(2) 1.0308(8) 0.0376(17) Uani 1 1 d . . .
H13 H 0.6532 0.2767 1.1238 0.045 Uiso 1 1 calc R . .
C14 C 0.6269(2) 0.2733(2) 0.9166(7) 0.0346(16) Uani 1 1 d . . .
H14 H 0.5987 0.2939 0.9326 0.042 Uiso 1 1 calc R . .
C15 C 0.6364(2) 0.2532(2) 0.7782(7) 0.0274(15) Uani 1 1 d . . .
H15 H 0.6149 0.2607 0.7000 0.033 Uiso 1 1 calc R . .
C16 C 0.6777(2) 0.2221(2) 0.7552(7) 0.0284(15) Uani 1 1 d . . .
H16 H 0.6839 0.2091 0.6611 0.034 Uiso 1 1 calc R . .
C17 C 0.7262(2) 0.0826(2) 0.4479(6) 0.0232(14) Uani 1 1 d . . .
C18 C 0.7480(2) 0.1295(2) 0.4061(7) 0.0276(15) Uani 1 1 d . . .
H18 H 0.7461 0.1578 0.4692 0.033 Uiso 1 1 calc R . .
C19 C 0.7723(2) 0.1341(3) 0.2726(7) 0.0333(16) Uani 1 1 d . . .
H19 H 0.7869 0.1656 0.2468 0.040 Uiso 1 1 calc R . .
C20 C 0.7753(2) 0.0924(2) 0.1753(7) 0.0343(16) Uani 1 1 d . . .
H20 H 0.7913 0.0957 0.0845 0.041 Uiso 1 1 calc R . .
C21 C 0.7538(2) 0.0459(2) 0.2170(7) 0.0330(16) Uani 1 1 d . . .
H21 H 0.7555 0.0177 0.1534 0.040 Uiso 1 1 calc R . .
C22 C 0.7297(2) 0.0407(2) 0.3518(7) 0.0304(15) Uani 1 1 d . . .
H22 H 0.7158 0.0091 0.3783 0.036 Uiso 1 1 calc R . .
O1 O 0.91992(15) 0.12305(16) 0.7959(5) 0.0314(11) Uani 1 1 d . . .
O2 O 0.91046(16) 0.19007(18) 0.9516(5) 0.0428(12) Uani 1 1 d . . .
O3 O 0.56110(15) 0.04258(17) 0.8954(5) 0.0395(12) Uani 1 1 d . A .
O5 O 0.99233(17) 0.06747(19) 0.5762(5) 0.0498(13) Uani 1 1 d . . .
O6 O 1.00782(16) 0.18826(18) 0.9202(6) 0.0526(14) Uani 1 1 d . . .
O4 O 0.55316(17) 0.0081(2) 0.6736(7) 0.0637(17) Uani 1 1 d . . .
S1 S 0.81124(5) 0.10206(5) 0.75335(16) 0.0241(4) Uani 1 1 d . . .
S2 S 0.66059(5) 0.09044(5) 0.84906(16) 0.0240(4) Uani 1 1 d . . .
Mn1 Mn 1.0000 0.12560(5) 0.7500 0.0302(4) Uani 1 2 d S . .
Mn2 Mn 0.5000 0.0000 1.0000 0.0428(5) Uani 1 2 d S . .
O7 O 0.94386(19) 0.02046(19) 0.1237(6) 0.0544(14) Uani 1 1 d D . .
C23 C 0.9181(3) 0.0234(3) 0.2398(8) 0.053(2) Uani 1 1 d D . .
H23 H 0.9061 -0.0074 0.2798 0.064 Uiso 1 1 calc R . .
C24 C 0.9254(6) 0.1145(4) 0.2482(13) 0.138(6) Uani 1 1 d D . .
H24A H 0.9143 0.1425 0.3099 0.207 Uiso 1 1 calc R . .
H24B H 0.9128 0.1193 0.1497 0.207 Uiso 1 1 calc R . .
H24C H 0.9615 0.1140 0.2459 0.207 Uiso 1 1 calc R . .
C25 C 0.8773(3) 0.0669(5) 0.4380(8) 0.097(4) Uani 1 1 d D . .
H25A H 0.8735 0.1022 0.4700 0.146 Uiso 1 1 calc R . .
H25B H 0.8935 0.0472 0.5143 0.146 Uiso 1 1 calc R . .
H25C H 0.8448 0.0524 0.4180 0.146 Uiso 1 1 calc R . .
N1 N 0.9069(3) 0.0655(3) 0.3075(7) 0.061(2) Uani 1 1 d D . .
O8C O 0.4671(4) 0.2168(4) 1.3426(15) 0.082(4) Uani 0.547(8) 1 d PDU A 3
C29 C 0.4421(6) 0.1759(7) 1.348(2) 0.120(8) Uani 0.547(8) 1 d PDU A 3
H29 H 0.4491 0.1535 1.4257 0.144 Uiso 0.547(8) 1 calc PR A 3
C30 C 0.3840(6) 0.1108(6) 1.2897(15) 0.049(4) Uani 0.547(8) 1 d PDU A 3
H30A H 0.3993 0.0974 1.3778 0.074 Uiso 0.547(8) 1 calc PR A 3
H30B H 0.3895 0.0872 1.2093 0.074 Uiso 0.547(8) 1 calc PR A 3
H30C H 0.3486 0.1150 1.3055 0.074 Uiso 0.547(8) 1 calc PR A 3
C31 C 0.3904(6) 0.1852(6) 1.1219(16) 0.055(4) Uani 0.547(8) 1 d PDU A 3
H31A H 0.4156 0.2093 1.0896 0.083 Uiso 0.547(8) 1 calc PR A 3
H31B H 0.3595 0.2033 1.1396 0.083 Uiso 0.547(8) 1 calc PR A 3
H31C H 0.3853 0.1594 1.0469 0.083 Uiso 0.547(8) 1 calc PR A 3
N2C N 0.4064(5) 0.1611(5) 1.2536(16) 0.069(4) Uani 0.547(8) 1 d PDU A 3
O8B O 0.4754(6) 0.0720(6) 1.1105(18) 0.039(4) Uani 0.547(8) 1 d PU A 3
O8 O 0.4724(9) 0.0789(9) 1.065(2) 0.069(8) Uani 0.453(8) 1 d PDU A 1
C26 C 0.4445(6) 0.0962(7) 1.161(2) 0.084(7) Uani 0.453(8) 1 d PDU A 1
H26 H 0.4468 0.0788 1.2506 0.101 Uiso 0.453(8) 1 calc PR A 1
C27 C 0.3809(11) 0.1404(13) 1.294(3) 0.129(14) Uani 0.453(8) 1 d PDU A 1
H27A H 0.3600 0.1704 1.2815 0.193 Uiso 0.453(8) 1 calc PR A 1
H27B H 0.4018 0.1449 1.3794 0.193 Uiso 0.453(8) 1 calc PR A 1
H27C H 0.3601 0.1103 1.3070 0.193 Uiso 0.453(8) 1 calc PR A 1
C28 C 0.4096(11) 0.1689(9) 1.044(3) 0.123(11) Uani 0.453(8) 1 d PDU A 1
H28A H 0.3844 0.1944 1.0655 0.184 Uiso 0.453(8) 1 calc PR A 1
H28B H 0.4007 0.1508 0.9550 0.184 Uiso 0.453(8) 1 calc PR A 1
H28C H 0.4415 0.1856 1.0309 0.184 Uiso 0.453(8) 1 calc PR A 1
N2 N 0.4127(4) 0.1336(4) 1.1617(13) 0.028(3) Uani 0.453(8) 1 d PDU A 1
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
N N 0.0311 0.0180 '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 C1 O1 127.0(6) . .
O2 C1 C2 116.1(6) . .
O1 C1 C2 116.8(5) . .
C3 C2 C1 127.8(6) . .
C3 C2 S1 111.4(4) . .
C1 C2 S1 120.5(5) . .
C2 C3 C4 114.2(5) . .
C2 C3 H3 122.9 . .
C4 C3 H3 122.9 . .
C5 C4 C3 111.3(5) . .
C5 C4 C11 124.3(5) . .
C3 C4 C11 124.3(5) . .
C4 C5 C6 127.5(5) . .
C4 C5 S1 111.5(4) . .
C6 C5 S1 120.5(4) . .
C7 C6 C5 130.5(5) . .
C7 C6 S2 111.2(4) . .
C5 C6 S2 118.2(4) . .
C6 C7 C8 110.6(5) . .
C6 C7 C17 126.2(5) . .
C8 C7 C17 123.1(5) . .
C9 C8 C7 114.3(5) . .
C9 C8 H8 122.9 . .
C7 C8 H8 122.9 . .
C8 C9 C10 127.1(6) . .
C8 C9 S2 111.8(4) . .
C10 C9 S2 121.1(5) . .
O4 C10 O3 125.1(6) . .
O4 C10 C9 118.5(6) . .
O3 C10 C9 116.4(6) . .
C16 C11 C12 117.8(6) . .
C16 C11 C4 121.1(5) . .
C12 C11 C4 121.0(5) . .
C13 C12 C11 119.9(6) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C14 C13 C12 121.3(6) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C15 119.4(6) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C14 C15 C16 120.3(6) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C11 121.3(6) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
C22 C17 C18 118.6(5) . .
C22 C17 C7 120.0(5) . .
C18 C17 C7 121.2(5) . .
C19 C18 C17 120.6(6) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 120.9(6) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C21 C20 C19 118.4(6) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C20 C21 C22 121.1(6) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C21 C22 C17 120.4(6) . .
C21 C22 H22 119.8 . .
C17 C22 H22 119.8 . .
C1 O1 Mn1 127.7(4) . .
C10 O3 Mn2 123.4(4) . .
C10 O4 Mn2 151.8(5) . 4_656
C5 S1 C2 91.6(3) . .
C9 S2 C6 92.1(3) . .
O1 Mn1 O1 176.5(2) . 4_756
O1 Mn1 O5 91.42(16) . .
O1 Mn1 O5 86.18(16) 4_756 .
O1 Mn1 O5 86.18(16) . 4_756
O1 Mn1 O5 91.42(16) 4_756 4_756
O5 Mn1 O5 93.1(3) . 4_756
O1 Mn1 O6 88.97(16) . .
O1 Mn1 O6 93.55(16) 4_756 .
O5 Mn1 O6 177.3(2) . .
O5 Mn1 O6 89.7(2) 4_756 .
O1 Mn1 O6 93.55(16) . 4_756
O1 Mn1 O6 88.97(16) 4_756 4_756
O5 Mn1 O6 89.67(19) . 4_756
O5 Mn1 O6 177.3(2) 4_756 4_756
O6 Mn1 O6 87.6(3) . 4_756
O4 Mn2 O4 180.00(18) 8_556 4_656
O4 Mn2 O8 83.4(6) 8_556 5_657
O4 Mn2 O8 96.6(6) 4_656 5_657
O4 Mn2 O8 96.6(6) 8_556 .
O4 Mn2 O8 83.4(6) 4_656 .
O8 Mn2 O8 180.000(2) 5_657 .
O4 Mn2 O3 82.72(18) 8_556 .
O4 Mn2 O3 97.28(18) 4_656 .
O8 Mn2 O3 95.7(6) 5_657 .
O8 Mn2 O3 84.3(6) . .
O4 Mn2 O3 97.28(18) 8_556 5_657
O4 Mn2 O3 82.72(18) 4_656 5_657
O8 Mn2 O3 84.3(6) 5_657 5_657
O8 Mn2 O3 95.7(6) . 5_657
O3 Mn2 O3 180.0(2) . 5_657
O4 Mn2 O8B 93.0(4) 8_556 5_657
O4 Mn2 O8B 87.0(4) 4_656 5_657
O8 Mn2 O8B 11.6(8) 5_657 5_657
O8 Mn2 O8B 168.4(8) . 5_657
O3 Mn2 O8B 90.4(4) . 5_657
O3 Mn2 O8B 89.6(4) 5_657 5_657
O4 Mn2 O8B 87.0(4) 8_556 .
O4 Mn2 O8B 93.0(4) 4_656 .
O8 Mn2 O8B 168.4(8) 5_657 .
O8 Mn2 O8B 11.6(8) . .
O3 Mn2 O8B 89.6(4) . .
O3 Mn2 O8B 90.4(4) 5_657 .
O8B Mn2 O8B 180.0(7) 5_657 .
O7 C23 N1 125.2(8) . .
O7 C23 H23 117.4 . .
N1 C23 H23 117.4 . .
N1 C24 H24A 109.5 . .
N1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N1 C25 H25A 109.5 . .
N1 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N1 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 N1 C25 123.2(8) . .
C23 N1 C24 118.7(7) . .
C25 N1 C24 118.1(8) . .
O8C C29 N2C 126.8(18) . .
O8C C29 H29 116.6 . .
N2C C29 H29 116.6 . .
N2C C30 H30A 109.5 . .
N2C C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N2C C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N2C C31 H31A 109.5 . .
N2C C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N2C C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 N2C C31 128.8(14) . .
C29 N2C C30 113.7(13) . .
C31 N2C C30 117.2(11) . .
C26 O8 Mn2 135.7(18) . .
O8 C26 N2 133(2) . .
O8 C26 H26 113.6 . .
N2 C26 H26 113.6 . .
N2 C27 H27A 109.5 . .
N2 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N2 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N2 C28 H28A 109.5 . .
N2 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N2 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 N2 C28 121.5(16) . .
C26 N2 C27 118.2(16) . .
C28 N2 C27 120.2(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.253(7) .
C1 O1 1.255(7) .
C1 C2 1.499(8) .
C2 C3 1.344(8) .
C2 S1 1.724(6) .
C3 C4 1.421(8) .
C3 H3 0.9300 .
C4 C5 1.381(8) .
C4 C11 1.475(8) .
C5 C6 1.463(8) .
C5 S1 1.724(6) .
C6 C7 1.398(8) .
C6 S2 1.729(6) .
C7 C8 1.426(8) .
C7 C17 1.478(8) .
C8 C9 1.352(8) .
C8 H8 0.9300 .
C9 C10 1.493(8) .
C9 S2 1.707(6) .
C10 O4 1.228(8) .
C10 O3 1.256(8) .
C11 C16 1.396(8) .
C11 C12 1.403(8) .
C12 C13 1.386(9) .
C12 H12 0.9300 .
C13 C14 1.374(9) .
C13 H13 0.9300 .
C14 C15 1.378(8) .
C14 H14 0.9300 .
C15 C16 1.378(8) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C22 1.390(8) .
C17 C18 1.395(8) .
C18 C19 1.374(8) .
C18 H18 0.9300 .
C19 C20 1.394(9) .
C19 H19 0.9300 .
C20 C21 1.381(9) .
C20 H20 0.9300 .
C21 C22 1.383(8) .
C21 H21 0.9300 .
C22 H22 0.9300 .
O1 Mn1 2.173(4) .
O3 Mn2 2.179(4) .
O5 Mn1 2.183(5) .
O6 Mn1 2.243(5) .
O4 Mn2 2.124(5) 4_656
Mn1 O1 2.173(4) 4_756
Mn1 O5 2.183(5) 4_756
Mn1 O6 2.243(5) 4_756
Mn2 O4 2.124(5) 8_556
Mn2 O4 2.124(5) 4_656
Mn2 O8 2.25(2) 5_657
Mn2 O8 2.25(2) .
Mn2 O3 2.179(4) 5_657
Mn2 O8B 2.211(13) 5_657
Mn2 O8B 2.211(13) .
O7 C23 1.257(8) .
C23 N1 1.283(9) .
C23 H23 0.9300 .
C24 N1 1.461(11) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 N1 1.419(9) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
O8C C29 1.249(15) .
C29 N2C 1.333(15) .
C29 H29 0.9300 .
C30 N2C 1.464(14) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 N2C 1.410(13) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
O8 C26 1.223(17) .
C26 N2 1.285(15) .
C26 H26 0.9300 .
C27 N2 1.474(16) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 N2 1.403(15) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
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 0.295 0.250 89 24 ' '
2 0.500 0.795 0.250 89 24 ' '
3 0.000 0.705 0.750 89 24 ' '
4 0.500 0.204 0.750 89 24 ' '
