#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/92/2229265.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229265
loop_
_publ_author_name
'Jiang, Zhan-Guo'
'Chen, Jing'
'Feng, Yun-Long'
_publ_section_title
;
 Poly[[bis(2,2-bipyridine)bis[μ₆-5-(carboxylatomethoxy)benzene-1,3-dicarboxylato]trimanganese(II)]
 monohydrate]
;
_journal_coeditor_code           WM2447
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m259
_journal_page_last               m260
_journal_paper_doi               10.1107/S1600536811002819
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn3 (C10 H5 O7)2 (C10 H8 N2)2], H2 O'
_chemical_formula_moiety         'C40 H26 Mn3 N4 O14, 2(H O0.50)'
_chemical_formula_sum            'C40 H28 Mn3 N4 O15'
_chemical_formula_weight         969.48
_chemical_name_systematic
;
Poly[[bis(2,2-bipyridine)bis[μ₆-5-(carboxylatomethoxy)benzene-1,3-
dicarboxylato]trimanganese(II)] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.6330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.56830(10)
_cell_length_b                   25.2280(4)
_cell_length_c                   9.76850(10)
_cell_measurement_reflns_used    8045
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.43
_cell_volume                     1919.41(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXTL (Brandenburg, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       ω
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16528
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0355
_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)+(0.0743P)²+1.9128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                3012
_reflns_number_total             3350
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2447.cif
_cod_data_source_block           I
_cod_original_cell_volume        1919.41(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229265
_cod_database_fobs_code          2229265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.23443(6) 0.121021(17) 0.11506(5) 0.02566(17) Uani d . 1 . .
Mn Mn2 0.0000 0.0000 0.0000 0.02189(18) Uani d S 1 . .
O O1W -0.6212(6) -0.12729(17) -0.9008(6) 0.0426(12) Uani d PD 0.50 . .
H H1WB -0.5137(17) -0.130(3) -0.874(7) 0.051 Uiso d PD 0.50 . .
H H1WA -0.659(7) -0.111(3) -0.984(5) 0.051 Uiso d PD 0.50 . .
O O1 0.0588(3) 0.08005(8) -0.0861(2) 0.0297(5) Uani d . 1 . .
O O2 0.2531(3) 0.12144(9) -0.1396(2) 0.0353(5) Uani d . 1 . .
O O3 0.1568(3) 0.11891(9) -0.7023(3) 0.0416(6) Uani d . 1 . .
O O4 0.0038(3) 0.04991(9) -0.8255(2) 0.0387(6) Uani d . 1 . .
O O5 -0.3626(3) 0.00513(9) -0.5459(2) 0.0337(5) Uani d . 1 . .
O O6 -0.7274(3) -0.01469(9) -0.8866(2) 0.0337(5) Uani d . 1 . .
O O7 -0.5860(3) 0.06004(9) -0.7894(3) 0.0408(6) Uani d . 1 . .
N N1 0.1153(4) 0.20221(11) 0.0619(3) 0.0344(6) Uani d . 1 . .
N N2 0.4486(3) 0.17919(10) 0.1761(3) 0.0308(6) Uani d . 1 . .
C C1 0.0167(3) 0.08164(10) -0.3438(3) 0.0207(6) Uani d . 1 . .
C C2 0.0778(4) 0.09280(10) -0.4528(3) 0.0213(6) Uani d . 1 . .
H H2 0.1769 0.1128 -0.4285 0.026 Uiso calc R 1 . .
C C3 -0.0115(4) 0.07361(10) -0.5978(3) 0.0217(6) Uani d . 1 . .
C C4 -0.1610(4) 0.04408(11) -0.6359(3) 0.0227(6) Uani d . 1 . .
H H4 -0.2187 0.0308 -0.7330 0.027 Uiso calc R 1 . .
C C5 -0.2231(3) 0.03463(11) -0.5281(3) 0.0228(6) Uani d . 1 . .
C C6 -0.1349(4) 0.05419(11) -0.3831(3) 0.0232(6) Uani d . 1 . .
H H6 -0.1786 0.0487 -0.3116 0.028 Uiso calc R 1 . .
C C7 0.1182(4) 0.09562(10) -0.1816(3) 0.0237(6) Uani d . 1 . .
C C8 0.0547(4) 0.08148(12) -0.7170(3) 0.0269(6) Uani d . 1 . .
C C9 -0.4589(4) -0.02186(12) -0.6826(3) 0.0306(7) Uani d . 1 . .
H H9A -0.5073 -0.0537 -0.6605 0.037 Uiso calc R 1 . .
H H9B -0.3821 -0.0326 -0.7277 0.037 Uiso calc R 1 . .
C C10 -0.6025(4) 0.01101(12) -0.7951(3) 0.0264(6) Uani d . 1 . .
C C11 -0.0531(5) 0.21147(17) 0.0082(4) 0.0468(9) Uani d . 1 . .
H H11 -0.1278 0.1827 -0.0174 0.056 Uiso calc R 1 . .
C C12 -0.1217(6) 0.2624(2) -0.0112(4) 0.0587(12) Uani d . 1 . .
H H12 -0.2397 0.2678 -0.0514 0.070 Uiso calc R 1 . .
C C13 -0.0103(6) 0.30430(18) 0.0307(5) 0.0613(12) Uani d . 1 . .
H H13 -0.0521 0.3388 0.0210 0.074 Uiso calc R 1 . .
C C14 0.1621(6) 0.29541(15) 0.0868(4) 0.0514(10) Uani d . 1 . .
H H14 0.2382 0.3238 0.1155 0.062 Uiso calc R 1 . .
C C15 0.2239(4) 0.24397(13) 0.1008(3) 0.0342(7) Uani d . 1 . .
C C16 0.4077(4) 0.23094(12) 0.1557(3) 0.0318(7) Uani d . 1 . .
C C17 0.5338(5) 0.26898(13) 0.1875(4) 0.0440(9) Uani d . 1 . .
H H17 0.5040 0.3046 0.1724 0.053 Uiso calc R 1 . .
C C18 0.7043(5) 0.25413(15) 0.2416(4) 0.0479(9) Uani d . 1 . .
H H18 0.7899 0.2796 0.2644 0.057 Uiso calc R 1 . .
C C19 0.7455(5) 0.20131(15) 0.2613(4) 0.0456(9) Uani d . 1 . .
H H19 0.8589 0.1900 0.2968 0.055 Uiso calc R 1 . .
C C20 0.6131(4) 0.16548(13) 0.2268(4) 0.0381(8) Uani d . 1 . .
H H20 0.6403 0.1296 0.2397 0.046 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Mn1 O3 1_656 1_556 92.04(10) ?
O7 Mn1 O1 1_656 . 99.00(9) ?
O3 Mn1 O1 1_556 . 113.65(9) ?
O7 Mn1 N2 1_656 . 89.68(9) ?
O3 Mn1 N2 1_556 . 107.44(9) ?
O1 Mn1 N2 . . 137.52(8) ?
O7 Mn1 N1 1_656 . 161.31(10) ?
O3 Mn1 N1 1_556 . 86.93(9) ?
O1 Mn1 N1 . . 98.49(9) ?
N2 Mn1 N1 . . 72.92(10) ?
O4 Mn2 O4 1_556 3_554 180.00(12) ?
O4 Mn2 O6 1_556 3_454 87.76(9) ?
O4 Mn2 O6 3_554 3_454 92.24(9) ?
O4 Mn2 O6 1_556 1_656 92.24(9) ?
O4 Mn2 O6 3_554 1_656 87.76(9) ?
O6 Mn2 O6 3_454 1_656 180.00(11) ?
O4 Mn2 O1 1_556 3 99.16(8) ?
O4 Mn2 O1 3_554 3 80.84(8) ?
O6 Mn2 O1 3_454 3 89.06(8) ?
O6 Mn2 O1 1_656 3 90.94(8) ?
O4 Mn2 O1 1_556 . 80.84(8) ?
O4 Mn2 O1 3_554 . 99.16(8) ?
O6 Mn2 O1 3_454 . 90.94(8) ?
O6 Mn2 O1 1_656 . 89.06(8) ?
O1 Mn2 O1 3 . 180.00(5) ?
H1WB O1W H1WA . . 105.3(4) ?
C7 O1 Mn1 . . 100.06(17) ?
C7 O1 Mn2 . . 137.20(18) ?
Mn1 O1 Mn2 . . 105.02(8) ?
C8 O3 Mn1 . 1_554 111.51(19) ?
C8 O4 Mn2 . 1_554 161.5(2) ?
C5 O5 C9 . . 121.3(2) ?
C10 O6 Mn2 . 1_454 134.2(2) ?
C10 O7 Mn1 . 1_454 131.3(2) ?
C11 N1 C15 . . 118.6(3) ?
C11 N1 Mn1 . . 124.2(3) ?
C15 N1 Mn1 . . 116.8(2) ?
C20 N2 C16 . . 118.6(3) ?
C20 N2 Mn1 . . 123.7(2) ?
C16 N2 Mn1 . . 117.7(2) ?
C6 C1 C2 . . 119.9(2) ?
C6 C1 C7 . . 118.5(2) ?
C2 C1 C7 . . 121.5(2) ?
C3 C2 C1 . . 119.1(2) ?
C3 C2 H2 . . 120.5 ?
C1 C2 H2 . . 120.5 ?
C2 C3 C4 . . 121.0(2) ?
C2 C3 C8 . . 121.3(2) ?
C4 C3 C8 . . 117.7(2) ?
C5 C4 C3 . . 119.4(2) ?
C5 C4 H4 . . 120.3 ?
C3 C4 H4 . . 120.3 ?
O5 C5 C4 . . 126.5(2) ?
O5 C5 C6 . . 113.7(2) ?
C4 C5 C6 . . 119.7(3) ?
C1 C6 C5 . . 120.8(3) ?
C1 C6 H6 . . 119.6 ?
C5 C6 H6 . . 119.6 ?
O2 C7 O1 . . 120.9(2) ?
O2 C7 C1 . . 121.6(2) ?
O1 C7 C1 . . 117.5(2) ?
O4 C8 O3 . . 123.8(3) ?
O4 C8 C3 . . 117.5(3) ?
O3 C8 C3 . . 118.7(3) ?
O5 C9 C10 . . 113.6(2) ?
O5 C9 H9A . . 108.9 ?
C10 C9 H9A . . 108.9 ?
O5 C9 H9B . . 108.9 ?
C10 C9 H9B . . 108.9 ?
H9A C9 H9B . . 107.7 ?
O7 C10 O6 . . 126.5(3) ?
O7 C10 C9 . . 118.0(3) ?
O6 C10 C9 . . 115.5(3) ?
N1 C11 C12 . . 122.7(4) ?
N1 C11 H11 . . 118.6 ?
C12 C11 H11 . . 118.6 ?
C13 C12 C11 . . 118.1(4) ?
C13 C12 H12 . . 121.0 ?
C11 C12 H12 . . 121.0 ?
C14 C13 C12 . . 119.8(4) ?
C14 C13 H13 . . 120.1 ?
C12 C13 H13 . . 120.1 ?
C13 C14 C15 . . 119.9(4) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
N1 C15 C14 . . 120.8(3) ?
N1 C15 C16 . . 115.8(3) ?
C14 C15 C16 . . 123.4(3) ?
N2 C16 C17 . . 120.7(3) ?
N2 C16 C15 . . 116.3(3) ?
C17 C16 C15 . . 123.0(3) ?
C16 C17 C18 . . 120.1(3) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C19 C18 C17 . . 119.1(3) ?
C19 C18 H18 . . 120.5 ?
C17 C18 H18 . . 120.5 ?
C18 C19 C20 . . 117.8(4) ?
C18 C19 H19 . . 121.1 ?
C20 C19 H19 . . 121.1 ?
N2 C20 C19 . . 123.8(3) ?
N2 C20 H20 . . 118.1 ?
C19 C20 H20 . . 118.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O7 1_656 2.100(2) y
Mn1 O3 1_556 2.148(2) y
Mn1 O1 . 2.175(2) y
Mn1 N2 . 2.228(3) y
Mn1 N1 . 2.251(3) y
Mn2 O4 1_556 2.108(2) ?
Mn2 O4 3_554 2.108(2) y
Mn2 O6 3_454 2.159(2) y
Mn2 O6 1_656 2.159(2) ?
Mn2 O1 3 2.322(2) ?
Mn2 O1 . 2.322(2) y
O1W H1WB . 0.849(2) ?
O1W H1WA . 0.849(2) ?
O1 C7 . 1.296(3) ?
O2 C7 . 1.238(4) ?
O3 C8 . 1.254(4) ?
O3 Mn1 1_554 2.148(2) ?
O4 C8 . 1.250(4) ?
O4 Mn2 1_554 2.108(2) ?
O5 C5 . 1.356(3) ?
O5 C9 . 1.417(4) ?
O6 C10 . 1.252(4) ?
O6 Mn2 1_454 2.159(2) ?
O7 C10 . 1.244(4) ?
O7 Mn1 1_454 2.100(2) ?
N1 C11 . 1.334(5) ?
N1 C15 . 1.351(4) ?
N2 C20 . 1.330(4) ?
N2 C16 . 1.345(4) ?
C1 C6 . 1.378(4) ?
C1 C2 . 1.396(4) ?
C1 C7 . 1.498(4) ?
C2 C3 . 1.386(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.392(4) ?
C3 C8 . 1.506(4) ?
C4 C5 . 1.384(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.389(4) ?
C6 H6 . 0.9300 ?
C9 C10 . 1.511(4) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C11 C12 . 1.394(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.366(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.363(6) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.387(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.474(5) ?
C16 C17 . 1.380(5) ?
C17 C18 . 1.382(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.371(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.378(5) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1WB O2 3_554 0.849(2) 2.190(19) 3.015(5) 164(6)
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O7 Mn1 O1 C7 1_656 . . . -94.71(18) ?
O3 Mn1 O1 C7 1_556 . . . 169.05(17) ?
N2 Mn1 O1 C7 . . . . 4.8(2) ?
N1 Mn1 O1 C7 . . . . 78.69(18) ?
O7 Mn1 O1 Mn2 1_656 . . . 50.28(10) ?
O3 Mn1 O1 Mn2 1_556 . . . -45.96(12) ?
N2 Mn1 O1 Mn2 . . . . 149.75(11) ?
N1 Mn1 O1 Mn2 . . . . -136.32(9) ?
O4 Mn2 O1 C7 1_556 . . . 162.4(3) ?
O4 Mn2 O1 C7 3_554 . . . -17.6(3) ?
O6 Mn2 O1 C7 3_454 . . . -110.0(3) ?
O6 Mn2 O1 C7 1_656 . . . 70.0(3) ?
O4 Mn2 O1 Mn1 1_556 . . . 38.66(9) ?
O4 Mn2 O1 Mn1 3_554 . . . -141.34(9) ?
O6 Mn2 O1 Mn1 3_454 . . . 126.24(9) ?
O6 Mn2 O1 Mn1 1_656 . . . -53.76(9) ?
O7 Mn1 N1 C11 1_656 . . . -156.2(3) ?
O3 Mn1 N1 C11 1_556 . . . -68.9(3) ?
O1 Mn1 N1 C11 . . . . 44.5(3) ?
N2 Mn1 N1 C11 . . . . -178.2(3) ?
O7 Mn1 N1 C15 1_656 . . . 17.3(4) ?
O3 Mn1 N1 C15 1_556 . . . 104.6(2) ?
O1 Mn1 N1 C15 . . . . -141.9(2) ?
N2 Mn1 N1 C15 . . . . -4.7(2) ?
O7 Mn1 N2 C20 1_656 . . . 9.9(3) ?
O3 Mn1 N2 C20 1_556 . . . 102.0(3) ?
O1 Mn1 N2 C20 . . . . -93.1(3) ?
N1 Mn1 N2 C20 . . . . -177.0(3) ?
O7 Mn1 N2 C16 1_656 . . . -172.2(2) ?
O3 Mn1 N2 C16 1_556 . . . -80.2(2) ?
O1 Mn1 N2 C16 . . . . 84.7(2) ?
N1 Mn1 N2 C16 . . . . 0.9(2) ?
C6 C1 C2 C3 . . . . -3.2(4) ?
C7 C1 C2 C3 . . . . 172.6(2) ?
C1 C2 C3 C4 . . . . 0.7(4) ?
C1 C2 C3 C8 . . . . -176.0(2) ?
C2 C3 C4 C5 . . . . 1.3(4) ?
C8 C3 C4 C5 . . . . 178.1(2) ?
C9 O5 C5 C4 . . . . 2.6(4) ?
C9 O5 C5 C6 . . . . -174.3(2) ?
C3 C4 C5 O5 . . . . -177.4(3) ?
C3 C4 C5 C6 . . . . -0.7(4) ?
C2 C1 C6 C5 . . . . 3.8(4) ?
C7 C1 C6 C5 . . . . -172.1(2) ?
O5 C5 C6 C1 . . . . 175.2(2) ?
C4 C5 C6 C1 . . . . -1.9(4) ?
Mn1 O1 C7 O2 . . . . 7.3(3) ?
Mn2 O1 C7 O2 . . . . -118.1(3) ?
Mn1 O1 C7 C1 . . . . -172.1(2) ?
Mn2 O1 C7 C1 . . . . 62.5(4) ?
C6 C1 C7 O2 . . . . -178.1(3) ?
C2 C1 C7 O2 . . . . 6.0(4) ?
C6 C1 C7 O1 . . . . 1.3(4) ?
C2 C1 C7 O1 . . . . -174.6(2) ?
Mn2 O4 C8 O3 1_554 . . . 36.8(8) ?
Mn2 O4 C8 C3 1_554 . . . -143.2(6) ?
Mn1 O3 C8 O4 1_554 . . . -0.7(4) ?
Mn1 O3 C8 C3 1_554 . . . 179.27(19) ?
C2 C3 C8 O4 . . . . 157.0(3) ?
C4 C3 C8 O4 . . . . -19.8(4) ?
C2 C3 C8 O3 . . . . -23.0(4) ?
C4 C3 C8 O3 . . . . 160.2(3) ?
C5 O5 C9 C10 . . . . -89.4(3) ?
Mn1 O7 C10 O6 1_454 . . . 15.9(5) ?
Mn1 O7 C10 C9 1_454 . . . -164.6(2) ?
Mn2 O6 C10 O7 1_454 . . . -32.8(5) ?
Mn2 O6 C10 C9 1_454 . . . 147.6(2) ?
O5 C9 C10 O7 . . . . 27.3(4) ?
O5 C9 C10 O6 . . . . -153.1(3) ?
C15 N1 C11 C12 . . . . 0.8(5) ?
Mn1 N1 C11 C12 . . . . 174.2(3) ?
N1 C11 C12 C13 . . . . -1.7(6) ?
C11 C12 C13 C14 . . . . 1.2(6) ?
C12 C13 C14 C15 . . . . 0.1(6) ?
C11 N1 C15 C14 . . . . 0.6(4) ?
Mn1 N1 C15 C14 . . . . -173.3(2) ?
C11 N1 C15 C16 . . . . -178.5(3) ?
Mn1 N1 C15 C16 . . . . 7.6(3) ?
C13 C14 C15 N1 . . . . -1.1(5) ?
C13 C14 C15 C16 . . . . 178.0(3) ?
C20 N2 C16 C17 . . . . -0.4(4) ?
Mn1 N2 C16 C17 . . . . -178.3(2) ?
C20 N2 C16 C15 . . . . -179.4(3) ?
Mn1 N2 C16 C15 . . . . 2.7(3) ?
N1 C15 C16 N2 . . . . -6.8(4) ?
C14 C15 C16 N2 . . . . 174.1(3) ?
N1 C15 C16 C17 . . . . 174.2(3) ?
C14 C15 C16 C17 . . . . -4.9(5) ?
N2 C16 C17 C18 . . . . -0.3(5) ?
C15 C16 C17 C18 . . . . 178.6(3) ?
C16 C17 C18 C19 . . . . 0.8(5) ?
C17 C18 C19 C20 . . . . -0.5(5) ?
C16 N2 C20 C19 . . . . 0.6(5) ?
Mn1 N2 C20 C19 . . . . 178.4(3) ?
C18 C19 C20 N2 . . . . -0.2(6) ?
