##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'SHELXL-97'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2005-09-26
_journal_date_accepted     2005-10-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue     11
_journal_page_first     m2270
_journal_page_last     m2272
_journal_paper_category     EM
_journal_coeditor_code     CV6586
_publ_contact_author_name     'Dr Seik Weng Ng'
_publ_contact_author_address
;
 Department of Chemist
 University of Malaya
 50603 Kuala Lumpur
;
_publ_contact_author_email     seikweng@um.edu.my
_publ_contact_author_fax     603-7967-6778
_publ_contact_author_phone     603-7967-4193
_publ_section_title
;
catena-Poly[tetraaquamanganese(II)-μ-4,4'-bipyridine]
catena-poly[[diaquamanganate(II)-di-μ-4-carboxyphenoxyacetato] dihydrate]
;
loop_
    _publ_author_name
    _publ_author_address
    'Gao, Shan'
;
 School of Chemistry and Materials Science
 Heilongjiang University
 Harbin 150080
 People's Republic of China
;
    'Huo, Li-Hua'
;
 School of Chemistry and Materials Science
 Heilongjiang University
 Harbin 150080
 People's Republic of China
;
    'Ng, Seik Weng'
;
 Department of Chemistry
 University of Malaya
 50603 Kualal Lumpur
 Malaysia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[tetraaquamanganese(II)-μ-4,4'-bipyridine]
catena-poly[diaquamanganate(II)-di-μ-4-carboxyphenoxyacetato] dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H16 Mn N2 O4 2+, C18 H16 Mn O12 2-, 2 H2 O'
_chemical_formula_sum     'C28 H36 Mn2 N2 O18'
_chemical_formula_iupac
                      '[Mn (C10 H8 N2) (H2 O)4] [Mn (C9 H6 O5)2 (H2 O)2], 2H2 O'
_chemical_formula_weight     798.47
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.688(2)
_cell_length_b     10.163(2)
_cell_length_c     10.797(2)
_cell_angle_alpha     94.08(3)
_cell_angle_beta     101.01(3)
_cell_angle_gamma     100.46(3)
_cell_volume     809.4(3)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     6308
_cell_measurement_theta_min     3.1
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     295(2)
_exptl_crystal_description     Prism
_exptl_crystal_colour     Colorless
_exptl_crystal_size_max     0.34
_exptl_crystal_size_mid     0.26
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.638
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     412
_exptl_absorpt_coefficient_mu     0.866
_exptl_absorpt_correction_type     Multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.757
_exptl_absorpt_correction_T_max     0.860
_diffrn_ambient_temperature     295(3)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku R-AXIS RAPID'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     10
_diffrn_reflns_number     6804
_diffrn_reflns_av_R_equivalents     0.044
_diffrn_reflns_av_sigmaI/netI     0.050
_diffrn_reflns_theta_min     3.1
_diffrn_reflns_theta_max     27.5
_diffrn_reflns_theta_full     27.5
_diffrn_measured_fraction_theta_max     0.97
_diffrn_measured_fraction_theta_full     0.97
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_reflns_number_total     3581
_reflns_number_gt     2567
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.082
_refine_ls_R_factor_gt     0.052
_refine_ls_wR_factor_gt     0.119
_refine_ls_wR_factor_ref     0.136
_refine_ls_goodness_of_fit_ref     1.05
_refine_ls_restrained_S_all     1.05
_refine_ls_number_reflns     3581
_refine_ls_number_parameters     261
_refine_ls_number_restraints     8
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0602P)²+0.8256P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.49
_refine_diff_density_min     -0.67
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement     RAPID-AUTO
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEPII (Johnson, 1976)'
_computing_publication_material     SHELXL97
loop_
    _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
    _atom_site_type_symbol
    Mn1 0.5000 0.5000 0.5000 0.0280(2) Uani d S 1 . . Mn
    Mn2 0.0000 0.5000 1.0000 0.0285(2) Uani d S 1 . . Mn
    O1 -0.0672(3) 0.6088(2) 0.8310(2) 0.0350(6) Uani d . 1 . . O
    O2 0.0333(3) 0.6016(3) 0.6519(2) 0.0410(6) Uani d . 1 . . O
    O3 0.4536(3) 1.1873(2) 0.8933(2) 0.0406(6) Uani d . 1 . . O
    O4 0.6383(3) 1.4624(2) 1.1312(2) 0.0368(6) Uani d . 1 . . O
    O5 0.7252(3) 1.3919(2) 0.9574(2) 0.0341(6) Uani d . 1 . . O
    O1w 0.2471(3) 0.5801(3) 0.4818(3) 0.0351(6) Uani d D 1 . . O
    O2w 0.4249(3) 0.4573(3) 0.2964(3) 0.0419(7) Uani d D 1 . . O
    O3w -0.0676(4) 0.6567(3) 1.1214(3) 0.0386(6) Uani d D 1 . . O
    O4w 0.2645(4) 0.7645(3) 0.2788(3) 0.0482(7) Uani d D 1 . . O
    N1 0.3337(4) 0.2953(3) 0.5123(3) 0.0335(7) Uani d . 1 . . N
    C1 0.2211(6) 0.2843(4) 0.5917(4) 0.0470(10)
                                              Uani d . 1 . . C
    C2 0.0897(6) 0.1716(4) 0.5893(4) 0.0460(10)
                                              Uani d . 1 . . C
    C3 0.0704(4) 0.0615(3) 0.5025(3) 0.0310(10)
                                              Uani d . 1 . . C
    C4 0.1906(5) 0.0706(4) 0.4220(4) 0.0480(10)
                                              Uani d . 1 . . C
    C5 0.3166(5) 0.1880(4) 0.4301(4) 0.0460(10)
                                              Uani d . 1 . . C
    C6 0.0305(4) 0.6601(3) 0.7577(3) 0.0290(10)
                                              Uani d . 1 . . C
    C7 0.1435(4) 0.7992(3) 0.7976(3) 0.0290(10)
                                              Uani d . 1 . . C
    C8 0.1346(5) 0.8729(3) 0.9076(3) 0.0340(10)
                                              Uani d . 1 . . C
    C9 0.2351(5) 1.0034(4) 0.9445(4) 0.0350(10)
                                              Uani d . 1 . . C
    C10 0.3492(4) 1.0607(3) 0.8686(3) 0.0330(10)
                                               Uani d . 1 . . C
    C11 0.3616(5) 0.9874(4) 0.7586(4) 0.0380(10)
                                               Uani d . 1 . . C
    C12 0.2582(5) 0.8581(4) 0.7223(4) 0.0360(10)
                                               Uani d . 1 . . C
    C13 0.4641(4) 1.2628(3) 1.0114(3) 0.0330(10)
                                               Uani d . 1 . . C
    C14 0.6207(4) 1.3827(3) 1.0338(3) 0.0280(10)
                                               Uani d . 1 . . C
    H1w1 0.213(6) 0.599(5) 0.550(3) 0.06(2) Uiso d D 1 . . H
    H1w2 0.163(4) 0.523(3) 0.433(3) 0.050(10)
                                            Uiso d D 1 . . H
    H2w1 0.314(2) 0.445(5) 0.259(4) 0.07(2) Uiso d D 1 . . H
    H2w2 0.493(6) 0.456(5) 0.243(4) 0.08(2) Uiso d D 1 . . H
    H3w1 -0.155(5) 0.612(5) 1.148(5) 0.09(2) Uiso d D 1 . . H
    H3w2 0.021(4) 0.682(5) 1.184(3) 0.07(2) Uiso d D 1 . . H
    H4w1 0.306(8) 0.742(6) 0.214(4) 0.10(2) Uiso d D 1 . . H
    H4w2 0.284(9) 0.718(6) 0.340(5) 0.12(3) Uiso d D 1 . . H
    H1 0.2314 0.3566 0.6523 0.056 Uiso calc R 1 . . H
    H2 0.0136 0.1699 0.6468 0.055 Uiso calc R 1 . . H
    H4 0.1867 -0.0016 0.3630 0.057 Uiso calc R 1 . . H
    H5 0.3951 0.1922 0.3741 0.055 Uiso calc R 1 . . H
    H8 0.0592 0.8345 0.9588 0.041 Uiso calc R 1 . . H
    H9 0.2260 1.0513 1.0189 0.043 Uiso calc R 1 . . H
    H11 0.4395 1.0247 0.7086 0.045 Uiso calc R 1 . . H
    H12 0.2657 0.8106 0.6473 0.043 Uiso calc R 1 . . H
    H13a 0.4814 1.2062 1.0795 0.040 Uiso calc R 1 . . H
    H13b 0.3519 1.2939 1.0110 0.040 Uiso calc R 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Mn1 0.0233(3) 0.0270(4) 0.0320(4) -0.0052(3) 0.0100(3) 0.0053(3)
    Mn2 0.0234(3) 0.0297(4) 0.0313(4) -0.0020(3) 0.0100(3) 0.0037(3)
    O1 0.0280(10)
                0.0380(10)
                         0.0360(10)
                                  -0.0060(10)
                                            0.0100(10)
                                                     0.0090(10)
    O2 0.0380(10)
                0.045(2) 0.034(2) -0.0100(10)
                                            0.0130(10)
                                                     -0.0020(10)
    O3 0.0440(10)
                0.0330(10)
                         0.041(2) -0.0130(10)
                                            0.0160(10)
                                                     0.0000(10)
    O4 0.0310(10)
                0.0390(10)
                         0.0370(10)
                                  -0.0060(10)
                                            0.0140(10)
                                                     -0.0020(10)
    O5 0.0260(10)
                0.0380(10)
                         0.0360(10)
                                  -0.0050(10)
                                            0.0130(10)
                                                     0.0030(10)
    O1w 0.0280(10)
                 0.0350(10)
                          0.041(2) -0.0040(10)
                                             0.0130(10)
                                                      -0.0020(10)
    O2w 0.0270(10)
                 0.065(2) 0.0300(10)
                                   -0.0030(10)
                                             0.0110(10)
                                                      0.0030(10)
    O3w 0.0350(10)
                 0.041(2) 0.040(2) 0.0040(10)
                                            0.0130(10)
                                                     0.0000(10)
    O4w 0.045(2) 0.049(2) 0.050(2) 0.0050(10)
                                            0.014(2) 0.004(2)
    N1 0.0300(10)
                0.032(2) 0.038(2) -0.0030(10)
                                            0.0130(10)
                                                     0.0070(10)
    C1 0.056(2) 0.034(2) 0.048(2) -0.014(2) 0.029(2) -0.007(2)
    C2 0.053(2) 0.032(2) 0.053(3) -0.012(2) 0.032(2) -0.005(2)
    C3 0.029(2) 0.027(2) 0.034(2) -0.0030(10)
                                            0.0090(10)
                                                     0.0060(10)
    C4 0.051(2) 0.030(2) 0.062(3) -0.011(2) 0.033(2) -0.007(2)
    C5 0.041(2) 0.036(2) 0.062(3) -0.005(2) 0.034(2) -0.002(2)
    C6 0.0200(10)
                0.034(2) 0.031(2) 0.0020(10)
                                           0.0030(10)
                                                    0.008(2)
    C7 0.024(2) 0.029(2) 0.031(2) 0.0020(10)
                                           0.0040(10)
                                                    0.0080(10)
    C8 0.030(2) 0.033(2) 0.039(2) -0.001(2) 0.014(2) 0.007(2)
    C9 0.032(2) 0.034(2) 0.041(2) -0.001(2) 0.014(2) 0.004(2)
    C10 0.029(2) 0.026(2) 0.039(2) -0.0040(10)
                                             0.007(2) 0.0050(10)
    C11 0.038(2) 0.038(2) 0.037(2) -0.003(2) 0.015(2) 0.008(2)
    C12 0.035(2) 0.037(2) 0.035(2) 0.000(2) 0.010(2) 0.005(2)
    C13 0.029(2) 0.030(2) 0.040(2) -0.0030(10)
                                             0.013(2) 0.007(2)
    C14 0.022(2) 0.029(2) 0.034(2) 0.0030(10)
                                            0.0050(10)
                                                     0.0090(10)
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 O1w . 2.221(3) yes
    Mn1 O1w 2_666 2.221(3) no
    Mn1 O2w . 2.155(3) yes
    Mn1 O2w 2_666 2.155(3) no
    Mn1 N1 . 2.262(3) yes
    Mn1 N1 2_666 2.262(3) no
    Mn2 O1 . 2.226(2) yes
    Mn2 O1 2_567 2.226(2) no
    Mn2 O5 1_445 2.144(2) yes
    Mn2 O5 2_677 2.144(2) no
    Mn2 O3w . 2.188(3) yes
    Mn2 O3w 2_567 2.188(3) no
    O1 C6 . 1.268(4) no
    O2 C6 . 1.255(4) no
    O3 C10 . 1.365(4) no
    O3 C13 . 1.421(4) no
    O4 C14 . 1.251(4) no
    O5 C14 . 1.254(4) no
    N1 C5 . 1.326(5) no
    N1 C1 . 1.326(5) no
    C1 C2 . 1.378(5) no
    C2 C3 . 1.374(5) no
    C3 C4 . 1.380(5) no
    C3 C3 2_556 1.488(6) no
    C4 C5 . 1.379(5) no
    C6 C7 . 1.504(5) no
    C7 C8 . 1.378(5) no
    C7 C12 . 1.396(5) no
    C8 C9 . 1.397(5) no
    C9 C10 . 1.393(5) no
    C10 C11 . 1.384(5) no
    C11 C12 . 1.393(5) no
    C13 C14 . 1.519(4) no
    O1w H1w1 . 0.85(3) no
    O1w H1w2 . 0.85(3) no
    O2w H2w1 . 0.85(5) no
    O2w H2w2 . 0.84(5) no
    O3w H3w1 . 0.84(5) no
    O3w H3w2 . 0.84(5) no
    O4w H4w1 . 0.85(5) no
    O4w H4w2 . 0.85(5) no
    C1 H1 . 0.93 no
    C2 H2 . 0.93 no
    C4 H4 . 0.93 no
    C5 H5 . 0.93 no
    C8 H8 . 0.93 no
    C9 H9 . 0.93 no
    C11 H11 . 0.93 no
    C12 H12 . 0.93 no
    C13 H13a . 0.97 no
    C13 H13b . 0.97 no
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
    O1w Mn1 O1w . 2_666 180 no
    O1w Mn1 O2w . . 85.00(10)
                            yes
    O1w Mn1 O2w . 2_666 95.00(10)
                                yes
    O1w Mn1 N1 . . 87.90(10)
                           yes
    O1w Mn1 N1 . 2_666 92.10(10)
                               yes
    O1w Mn1 O2w 2_666 . 95.00(10)
                                no
    O1w Mn1 O2w 2_666 2_666 85.00(10)
                                    no
    O1w Mn1 N1 2_666 . 92.10(10)
                               no
    O1w Mn1 N1 2_666 2_666 87.90(10)
                                   no
    O2w Mn1 O2w . 2_666 180 no
    O2w Mn1 N1 . . 87.80(10)
                           yes
    O2w Mn1 N1 . 2_666 92.20(10)
                               yes
    O2w Mn1 N1 2_666 . 92.20(10)
                               no
    O2w Mn1 N1 2_666 2_666 87.80(10)
                                   no
    N1 Mn1 N1 . 2_666 180 no
    O1 Mn2 O1 . 2_567 180 no
    O1 Mn2 O5 . 1_445 88.20(10)
                              yes
    O1 Mn2 O5 . 2_677 91.79(9) yes
    O1 Mn2 O3w . . 90.70(10)
                           yes
    O1 Mn2 O3w . 2_567 89.30(10)
                               yes
    O1 Mn2 O5 2_567 2_677 88.20(10)
                                  no
    O1 Mn2 O5 2_567 1_445 91.80(10)
                                  no
    O1 Mn2 O3w 2_567 . 89.30(10)
                               no
    O1 Mn2 O3w 2_567 2_567 90.70(10)
                                   no
    O5 Mn2 O5 1_445 2_677 180 no
    O5 Mn2 O3w 1_445 . 91.40(10)
                               yes
    O5 Mn2 O3w 1_445 2_567 88.60(10)
                                   yes
    O5 Mn2 O3w 2_677 . 88.60(10)
                               no
    O5 Mn2 O3w 2_677 2_567 91.40(10)
                                   no
    O3w Mn2 O3w . 2_567 180 no
    C6 O1 Mn2 . . 130.8(2) no
    C10 O3 C13 . . 118.7(3) no
    C14 O5 Mn2 . 1_665 125.1(2) no
    C5 N1 C1 . . 115.8(3) no
    C5 N1 Mn1 . . 124.1(2) no
    C1 N1 Mn1 . . 119.1(3) no
    N1 C1 C2 . . 123.6(4) no
    C3 C2 C1 . . 120.4(3) no
    C2 C3 C4 . . 116.3(3) no
    C2 C3 C3 . 2_556 121.6(4) no
    C4 C3 C3 . 2_556 122.0(4) no
    C5 C4 C3 . . 119.3(4) no
    N1 C5 C4 . . 124.5(3) no
    O2 C6 O1 . . 122.9(3) no
    O2 C6 C7 . . 118.7(3) no
    O1 C6 C7 . . 118.4(3) no
    C8 C7 C12 . . 118.2(3) no
    C8 C7 C6 . . 121.3(3) no
    C12 C7 C6 . . 120.5(3) no
    C7 C8 C9 . . 122.1(3) no
    C10 C9 C8 . . 119.1(3) no
    O3 C10 C11 . . 115.5(3) no
    O3 C10 C9 . . 124.9(3) no
    C11 C10 C9 . . 119.5(3) no
    C10 C11 C12 . . 120.6(3) no
    C11 C12 C7 . . 120.6(4) no
    O3 C13 C14 . . 109.9(3) no
    O4 C14 O5 . . 125.2(3) no
    O4 C14 C13 . . 116.4(3) no
    O5 C14 C13 . . 118.4(3) no
    Mn1 O1w H1w1 . . 117(3) no
    Mn1 O1w H1w2 . . 108(3) no
    H1w1 O1w H1w2 . . 109(4) no
    Mn1 O2w H2w1 . . 120(3) no
    Mn1 O2w H2w2 . . 129(4) no
    H2w1 O2w H2w2 . . 111(5) no
    Mn2 O3w H3w1 . . 101(4) no
    Mn2 O3w H3w2 . . 108(3) no
    H3w1 O3w H3w2 . . 108(5) no
    H4w1 O4w H4w2 . . 115(6) no
    N1 C1 H1 . . 118.2 no
    C2 C1 H1 . . 118.2 no
    C3 C2 H2 . . 119.8 no
    C1 C2 H2 . . 119.8 no
    C5 C4 H4 . . 120.3 no
    C3 C4 H4 . . 120.3 no
    N1 C5 H5 . . 117.7 no
    C4 C5 H5 . . 117.7 no
    C7 C8 H8 . . 119.0 no
    C9 C8 H8 . . 119.0 no
    C10 C9 H9 . . 120.5 no
    C8 C9 H9 . . 120.5 no
    C10 C11 H11 . . 119.7 no
    C12 C11 H11 . . 119.7 no
    C11 C12 H12 . . 119.7 no
    C7 C12 H12 . . 119.7 no
    O3 C13 H13a . . 109.7 no
    C14 C13 H13a . . 109.7 no
    O3 C13 H13b . . 109.7 no
    C14 C13 H13b . . 109.7 no
    H13a C13 H13b . . 108.2 no
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
    O5 Mn2 O1 C6 2_677 . . . 28.9(3) no
    O5 Mn2 O1 C6 1_445 . . . -151.1(3) no
    O3w Mn2 O1 C6 2_567 . . . -62.4(3) no
    O3w Mn2 O1 C6 . . . . 117.6(3) no
    O2w Mn1 N1 C5 2_666 . . . -146.1(3) no
    O2w Mn1 N1 C5 . . . . 33.9(3) no
    O1w Mn1 N1 C5 2_666 . . . -61.0(3) no
    O1w Mn1 N1 C5 . . . . 119.0(3) no
    O2w Mn1 N1 C1 2_666 . . . 46.1(3) no
    O2w Mn1 N1 C1 . . . . -133.9(3) no
    O1w Mn1 N1 C1 2_666 . . . 131.2(3) no
    O1w Mn1 N1 C1 . . . . -48.8(3) no
    C5 N1 C1 C2 . . . . -1.8(7) no
    Mn1 N1 C1 C2 . . . . 167.0(4) no
    N1 C1 C2 C3 . . . . 0.7(7) no
    C1 C2 C3 C4 . . . . 1.2(6) no
    C1 C2 C3 C3 . . . 2_556 -179.9(5) no
    C2 C3 C4 C5 . . . . -2.0(6) no
    C3 C3 C4 C5 2_556 . . . 179.2(4) no
    C1 N1 C5 C4 . . . . 1.0(6) no
    Mn1 N1 C5 C4 . . . . -167.2(4) no
    C3 C4 C5 N1 . . . . 0.9(7) no
    Mn2 O1 C6 O2 . . . . 98.7(4) no
    Mn2 O1 C6 C7 . . . . -83.3(4) no
    O2 C6 C7 C8 . . . . 174.5(3) no
    O1 C6 C7 C8 . . . . -3.5(5) no
    O2 C6 C7 C12 . . . . -4.2(5) no
    O1 C6 C7 C12 . . . . 177.7(3) no
    C12 C7 C8 C9 . . . . 0.4(5) no
    C6 C7 C8 C9 . . . . -178.4(3) no
    C7 C8 C9 C10 . . . . -0.5(5) no
    C13 O3 C10 C11 . . . . -172.9(3) no
    C13 O3 C10 C9 . . . . 7.2(5) no
    C8 C9 C10 O3 . . . . 179.6(3) no
    C8 C9 C10 C11 . . . . -0.4(5) no
    O3 C10 C11 C12 . . . . -178.6(3) no
    C9 C10 C11 C12 . . . . 1.3(6) no
    C10 C11 C12 C7 . . . . -1.5(6) no
    C8 C7 C12 C11 . . . . 0.6(5) no
    C6 C7 C12 C11 . . . . 179.4(3) no
    C10 O3 C13 C14 . . . . 165.6(3) no
    Mn2 O5 C14 O4 1_665 . . . 21.5(5) no
    Mn2 O5 C14 C13 1_665 . . . -155.6(2) no
    O3 C13 C14 O4 . . . . 175.8(3) no
    O3 C13 C14 O5 . . . . -6.8(4) no
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
    _geom_hbond_publ_flag
    O1w H1w1 O2 . 0.85(3) 1.93(4) 2.711(4) 153(5) yes
    O1w H1w2 O2 2_566 0.85(3) 1.82(4) 2.670(4) 172(4) yes
    O2w H2w1 O1 2_566 0.85(5) 1.92(4) 2.767(4) 172(5) yes
    O2w H2w2 O4 1_544 0.85(5) 1.79(5) 2.641(4) 177(6) yes
    O3w H3w1 O4 1_445 0.85(5) 1.96(4) 2.743(4) 152(5) yes
    O3w H3w2 O4w 1_556 0.85(5) 1.96(4) 2.770(4) 159(5) yes
    O4w H4w1 O5 2_676 0.85(5) 2.17(5) 2.929(4) 149(6) yes
    O4w H4w2 O1w . 0.85(5) 2.17(5) 2.991(4) 163(7) yes
