#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:04:53 +0100 (lun 21 de mar de 2016) $
#$Revision: 178767 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/21/4102144.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_4102144
loop_
_publ_author_name
'Guohai Xu'
'Xiaoguang Zhang'
'Peng Guo'
'Chengling Pan'
'Hongjie Zhang'
'Cheng Wang'
_publ_section_title
;
 MnII-based MIL-53 Analogues: Synthesis Using Neutral Bridging μ2-Ligands
 and Application in Liquid-Phase Adsorption and Separation of C6-C8
 Aromatics
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3656
_journal_page_last               3657
_journal_paper_doi               10.1021/ja910818a
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C40 H32 Mn2 N2 O10'
_chemical_formula_sum            'C20 H16 Mn N O5'
_chemical_formula_weight         405.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 130.8300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.0453(16)
_cell_length_b                   16.9279(15)
_cell_length_c                   14.3358(13)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      1.9
_cell_volume                     3497.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0954
_diffrn_reflns_av_sigmaI/netI    0.1127
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10706
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0747
_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)+(0.1240P)²+8.8837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.2268
_reflns_number_gt                1944
_reflns_number_total             3396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910818a_si_002_09.cif
_cod_data_source_block           4tol
_cod_database_code               4102144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.0849(5) 0.1549(4) 0.4986(6) 0.0244(14) Uani 1 1 d . . .
C2 C 0.1468(5) 0.2252(4) 0.5630(6) 0.0245(14) Uani 1 1 d . . .
C3 C 0.1627(5) 0.2742(4) 0.5019(6) 0.0332(17) Uani 1 1 d . . .
H3 H 0.1311 0.2658 0.4188 0.040 Uiso 1 1 calc R . .
C4 C 0.2248(5) 0.3353(4) 0.5624(6) 0.0349(17) Uani 1 1 d . . .
H4 H 0.2357 0.3672 0.5202 0.042 Uiso 1 1 calc R . .
C5 C 0.2718(4) 0.3503(4) 0.6865(5) 0.0238(14) Uani 1 1 d . . .
C6 C 0.2539(6) 0.3021(5) 0.7452(7) 0.049(2) Uani 1 1 d . . .
H6 H 0.2836 0.3117 0.8275 0.059 Uiso 1 1 calc R . .
C8 C 0.3444(4) 0.4144(4) 0.7543(6) 0.0225(14) Uani 1 1 d . . .
C7 C 0.1930(6) 0.2399(5) 0.6855(7) 0.053(3) Uani 1 1 d . . .
H7 H 0.1830 0.2075 0.7282 0.064 Uiso 1 1 calc R . .
C9 C 0.1855(5) -0.0776(5) 0.4666(8) 0.045(2) Uani 1 1 d . . .
H9 H 0.2057 -0.0256 0.4784 0.055 Uiso 1 1 calc R . .
C10 C 0.2448(6) -0.1394(5) 0.4973(8) 0.050(2) Uani 1 1 d . . .
H10 H 0.3045 -0.1280 0.5286 0.060 Uiso 1 1 calc R . .
C11 C 0.2185(5) -0.2172(4) 0.4831(6) 0.0269(15) Uani 1 1 d . . .
C12 C 0.1292(6) -0.2284(5) 0.4352(9) 0.054(2) Uani 1 1 d . . .
H12 H 0.1069 -0.2797 0.4223 0.064 Uiso 1 1 calc R . .
C13 C 0.0714(6) -0.1662(5) 0.4056(8) 0.049(2) Uani 1 1 d . . .
H13 H 0.0116 -0.1762 0.3748 0.059 Uiso 1 1 calc R . .
C14 C 0.0015(9) -0.4148(11) 0.3722(10) 0.151(8) Uani 1 1 d G . .
H14 H -0.0354 -0.4142 0.2870 0.182 Uiso 1 1 calc R . .
C15 C 0.0711(10) -0.4711(8) 0.4421(12) 0.164(9) Uani 1 1 d G . .
H15 H 0.0808 -0.5082 0.4036 0.197 Uiso 1 1 calc R . .
C16 C 0.1264(8) -0.4719(7) 0.5696(12) 0.147(7) Uani 1 1 d G . .
H16 H 0.1729 -0.5096 0.6163 0.176 Uiso 1 1 calc R . .
C17 C 0.1120(12) -0.4165(9) 0.6272(11) 0.129(6) Uani 1 1 d G . .
C18 C 0.0424(14) -0.3602(8) 0.557(2) 0.189(11) Uani 1 1 d G . .
H18 H 0.0328 -0.3232 0.5958 0.227 Uiso 1 1 calc R . .
C19 C -0.0128(9) -0.3594(8) 0.430(2) 0.253(19) Uani 1 1 d G . .
H19 H -0.0594 -0.3217 0.3831 0.304 Uiso 1 1 calc R . .
C20 C 0.1620(14) -0.4099(18) 0.7572(14) 0.256(17) Uani 1 1 d . . .
H20A H 0.1386 -0.3657 0.7717 0.384 Uiso 1 1 calc R . .
H20B H 0.2267 -0.4022 0.8008 0.384 Uiso 1 1 calc R . .
H20C H 0.1538 -0.4574 0.7858 0.384 Uiso 1 1 calc R . .
N1 N 0.0994(4) -0.0929(3) 0.4200(5) 0.0236(12) Uani 1 1 d . . .
O1 O 0.0434(3) 0.1467(3) 0.3851(4) 0.0308(11) Uani 1 1 d . . .
O2 O 0.0783(3) 0.1080(3) 0.5610(4) 0.0275(11) Uani 1 1 d . . .
O3 O 0.0408(3) -0.0336(3) 0.3867(4) 0.0279(11) Uani 1 1 d . . .
O4 O 0.3673(3) 0.4465(2) 0.6986(4) 0.0258(10) Uani 1 1 d . . .
O5 O 0.3767(3) 0.4313(3) 0.8610(4) 0.0256(10) Uani 1 1 d . . .
Mn1 Mn 0.0000 0.06145(7) 0.2500 0.0165(4) Uani 1 2 d S . .
Mn2 Mn 0.0000 0.0000 0.5000 0.0166(4) Uani 1 2 d S . .
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'
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
O2 C1 O1 124.8(6) . . ?
O2 C1 C2 117.9(5) . . ?
O1 C1 C2 117.3(6) . . ?
C3 C2 C7 118.6(6) . . ?
C3 C2 C1 120.0(6) . . ?
C7 C2 C1 121.3(6) . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.9(6) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 117.8(6) . . ?
C6 C5 C8 121.6(6) . . ?
C4 C5 C8 120.4(6) . . ?
C5 C6 C7 121.5(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
O5 C8 O4 125.4(6) . . ?
O5 C8 C5 117.6(5) . . ?
O4 C8 C5 117.0(5) . . ?
C6 C7 C2 120.5(7) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
N1 C9 C10 119.6(7) . . ?
N1 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 122.4(7) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C11 C10 114.8(6) . . ?
C12 C11 C11 122.7(8) . 7_546 ?
C10 C11 C11 122.5(8) . 7_546 ?
C11 C12 C13 122.1(7) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
N1 C13 C12 121.0(7) . . ?
N1 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 H14 120.0 . . ?
C19 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C20 127.0(18) . . ?
C18 C17 C20 113.0(18) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 N1 C9 120.2(6) . . ?
C13 N1 O3 119.7(6) . . ?
C9 N1 O3 120.1(6) . . ?
C1 O1 Mn1 142.8(4) . . ?
C1 O2 Mn2 127.7(4) . . ?
N1 O3 Mn1 125.6(3) . . ?
N1 O3 Mn2 121.7(3) . . ?
Mn1 O3 Mn2 110.97(17) . . ?
C8 O4 Mn1 125.5(4) . 7_556 ?
C8 O5 Mn2 128.1(4) . 4_556 ?
O1 Mn1 O1 93.4(2) . 2 ?
O1 Mn1 O4 91.39(17) . 8_455 ?
O1 Mn1 O4 93.57(17) 2 8_455 ?
O1 Mn1 O4 93.57(17) . 7_556 ?
O1 Mn1 O4 91.39(17) 2 7_556 ?
O4 Mn1 O4 172.8(2) 8_455 7_556 ?
O1 Mn1 O3 177.15(18) . 2 ?
O1 Mn1 O3 89.10(17) 2 2 ?
O4 Mn1 O3 89.86(16) 8_455 2 ?
O4 Mn1 O3 84.95(16) 7_556 2 ?
O1 Mn1 O3 89.10(17) . . ?
O1 Mn1 O3 177.15(18) 2 . ?
O4 Mn1 O3 84.95(16) 8_455 . ?
O4 Mn1 O3 89.86(16) 7_556 . ?
O3 Mn1 O3 88.5(2) 2 . ?
O2 Mn2 O2 180.0(3) 5_556 . ?
O2 Mn2 O5 87.97(17) 5_556 4_546 ?
O2 Mn2 O5 92.03(17) . 4_546 ?
O2 Mn2 O5 92.03(17) 5_556 8_455 ?
O2 Mn2 O5 87.97(17) . 8_455 ?
O5 Mn2 O5 180.000(1) 4_546 8_455 ?
O2 Mn2 O3 88.15(17) 5_556 . ?
O2 Mn2 O3 91.85(17) . . ?
O5 Mn2 O3 81.54(15) 4_546 . ?
O5 Mn2 O3 98.46(15) 8_455 . ?
O2 Mn2 O3 91.85(17) 5_556 5_556 ?
O2 Mn2 O3 88.15(17) . 5_556 ?
O5 Mn2 O3 98.46(15) 4_546 5_556 ?
O5 Mn2 O3 81.54(15) 8_455 5_556 ?
O3 Mn2 O3 180.00(10) . 5_556 ?
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
C1 O2 1.262(7) . ?
C1 O1 1.269(7) . ?
C1 C2 1.494(9) . ?
C2 C3 1.377(9) . ?
C2 C7 1.378(9) . ?
C3 C4 1.370(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(9) . ?
C5 C8 1.508(9) . ?
C6 C7 1.374(10) . ?
C6 H6 0.9300 . ?
C8 O5 1.254(7) . ?
C8 O4 1.256(7) . ?
C7 H7 0.9300 . ?
C9 N1 1.330(9) . ?
C9 C10 1.384(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(10) . ?
C11 C11 1.464(13) 7_546 ?
C12 C13 1.374(10) . ?
C12 H12 0.9300 . ?
C13 N1 1.313(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C20 1.441(18) . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N1 O3 1.336(6) . ?
O1 Mn1 2.103(4) . ?
O2 Mn2 2.150(4) . ?
O3 Mn1 2.245(4) . ?
O3 Mn2 2.284(4) . ?
O4 Mn1 2.125(4) 7_556 ?
O5 Mn2 2.171(4) 4_556 ?
Mn1 O1 2.103(4) 2 ?
Mn1 O4 2.125(4) 8_455 ?
Mn1 O4 2.125(4) 7_556 ?
Mn1 O3 2.245(4) 2 ?
Mn2 O2 2.150(4) 5_556 ?
Mn2 O5 2.171(4) 4_546 ?
Mn2 O5 2.171(4) 8_455 ?
Mn2 O3 2.284(4) 5_556 ?
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 C1 C2 C3 174.2(6) . . . . ?
O1 C1 C2 C3 -5.3(10) . . . . ?
O2 C1 C2 C7 -2.0(11) . . . . ?
O1 C1 C2 C7 178.5(7) . . . . ?
C7 C2 C3 C4 1.4(11) . . . . ?
C1 C2 C3 C4 -174.9(7) . . . . ?
C2 C3 C4 C5 -1.3(11) . . . . ?
C3 C4 C5 C6 0.0(11) . . . . ?
C3 C4 C5 C8 176.1(6) . . . . ?
C4 C5 C6 C7 1.2(13) . . . . ?
C8 C5 C6 C7 -174.8(8) . . . . ?
C6 C5 C8 O5 -12.0(10) . . . . ?
C4 C5 C8 O5 172.0(6) . . . . ?
C6 C5 C8 O4 168.1(7) . . . . ?
C4 C5 C8 O4 -7.9(9) . . . . ?
C5 C6 C7 C2 -1.2(15) . . . . ?
C3 C2 C7 C6 -0.2(13) . . . . ?
C1 C2 C7 C6 176.1(8) . . . . ?
N1 C9 C10 C11 -0.9(13) . . . . ?
C9 C10 C11 C12 0.6(12) . . . . ?
C9 C10 C11 C11 -179.2(8) . . . 7_546 ?
C10 C11 C12 C13 -0.8(12) . . . . ?
C11 C11 C12 C13 179.0(9) 7_546 . . . ?
C11 C12 C13 N1 1.3(14) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C20 179.2(16) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C20 C17 C18 C19 -179.3(14) . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C12 C13 N1 C9 -1.6(13) . . . . ?
C12 C13 N1 O3 177.8(7) . . . . ?
C10 C9 N1 C13 1.4(12) . . . . ?
C10 C9 N1 O3 -178.0(7) . . . . ?
O2 C1 O1 Mn1 -37.0(12) . . . . ?
C2 C1 O1 Mn1 142.5(6) . . . . ?
O1 C1 O2 Mn2 1.6(10) . . . . ?
C2 C1 O2 Mn2 -177.8(4) . . . . ?
C13 N1 O3 Mn1 -122.4(6) . . . . ?
C9 N1 O3 Mn1 57.0(7) . . . . ?
C13 N1 O3 Mn2 73.9(7) . . . . ?
C9 N1 O3 Mn2 -106.8(6) . . . . ?
O5 C8 O4 Mn1 66.1(8) . . . 7_556 ?
C5 C8 O4 Mn1 -114.0(5) . . . 7_556 ?
O4 C8 O5 Mn2 -14.5(9) . . . 4_556 ?
C5 C8 O5 Mn2 165.6(4) . . . 4_556 ?
C1 O1 Mn1 O1 -173.0(8) . . . 2 ?
C1 O1 Mn1 O4 93.3(7) . . . 8_455 ?
C1 O1 Mn1 O4 -81.4(7) . . . 7_556 ?
C1 O1 Mn1 O3 -23(4) . . . 2 ?
C1 O1 Mn1 O3 8.4(7) . . . . ?
N1 O3 Mn1 O1 -124.6(5) . . . . ?
Mn2 O3 Mn1 O1 40.6(2) . . . . ?
N1 O3 Mn1 O1 85(3) . . . 2 ?
Mn2 O3 Mn1 O1 -110(3) . . . 2 ?
N1 O3 Mn1 O4 143.9(5) . . . 8_455 ?
Mn2 O3 Mn1 O4 -50.9(2) . . . 8_455 ?
N1 O3 Mn1 O4 -31.1(5) . . . 7_556 ?
Mn2 O3 Mn1 O4 134.2(2) . . . 7_556 ?
N1 O3 Mn1 O3 53.9(4) . . . 2 ?
Mn2 O3 Mn1 O3 -140.9(3) . . . 2 ?
C1 O2 Mn2 O2 -75(100) . . . 5_556 ?
C1 O2 Mn2 O5 121.8(6) . . . 4_546 ?
C1 O2 Mn2 O5 -58.2(6) . . . 8_455 ?
C1 O2 Mn2 O3 40.2(6) . . . . ?
C1 O2 Mn2 O3 -139.8(6) . . . 5_556 ?
N1 O3 Mn2 O2 -70.7(4) . . . 5_556 ?
Mn1 O3 Mn2 O2 123.4(2) . . . 5_556 ?
N1 O3 Mn2 O2 109.3(4) . . . . ?
Mn1 O3 Mn2 O2 -56.6(2) . . . . ?
N1 O3 Mn2 O5 17.5(4) . . . 4_546 ?
Mn1 O3 Mn2 O5 -148.4(2) . . . 4_546 ?
N1 O3 Mn2 O5 -162.5(4) . . . 8_455 ?
Mn1 O3 Mn2 O5 31.6(2) . . . 8_455 ?
N1 O3 Mn2 O3 100(100) . . . 5_556 ?
Mn1 O3 Mn2 O3 -66(100) . . . 5_556 ?
