##############################################################################
###                                                                        ###
###        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                                                              #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2007-11-22
_journal_date_accepted     2007-11-29
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      1
_journal_page_first     m150
_journal_page_last     m151
_journal_paper_category     QM
_journal_coeditor_code     HJ2002
_publ_contact_author_name     'Dr. V. S. Thampidas'
_publ_contact_author_address
;
Department of Chemistry
College of William and Mary
P.O. Box 8795
Williamsburg, VA 23187-8795
USA
;
_publ_contact_author_email     dasthampi@hotmail.com
_publ_contact_author_fax     91-470-2602362
_publ_contact_author_phone     91-471-2469902
_publ_section_title
;\
Bis{μ-2,2'-[1,1'-(ethane-1,2-diyldinitrilo)diethylidyne]diphenolato}\
bis[(benzoato-κO)manganese(III)] dihydrate
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_address
    'Thampidas, V. S'
;
Department of Chemistry
SN College
Varkala
Kerala 695 145
India
;
    'Radhakrishnan, T.'
;
Department of Chemistry
University of Kerala
Thiruvananthapuram
Kerala 695 581
India
;
    'Pike, Robert D.'
;
Department of Chemistry
College of William and Mary
P. O. Box 8795
Williamsburg, VA 23187-8795
USA
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis{μ-2,2'-[1,1'-(ethane-1,2-
diyldinitrilo)diethylidyne]diphenolato}bis[(benzoato-\kO)manganese(III)]
dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C50 H46 Mn2 N4 O8, 2(H2 O)'
_chemical_formula_sum     'C50 H50 Mn2 N4 O10'
_chemical_formula_iupac     '[Mn2 (C18 H18 N2 O2)2 (C7 H5 O2)2], 2H2 O'
_chemical_formula_weight     976.82
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     P2(1)/c
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     12.9376(4)
_cell_length_b     12.3983(4)
_cell_length_c     13.8470(4)
_cell_angle_alpha     90.00
_cell_angle_beta     103.702(2)
_cell_angle_gamma     90.00
_cell_volume     2157.91(11)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     218
_cell_measurement_theta_min     9.6
_cell_measurement_theta_max     70.3
_cell_measurement_temperature     100(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.23
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.03
_exptl_crystal_density_diffrn     1.503
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1016
_exptl_absorpt_coefficient_mu     5.326
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2004)'
_exptl_absorpt_correction_T_min     0.3739
_exptl_absorpt_correction_T_max     0.8566
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'Omega and Phi scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     21968
_diffrn_reflns_av_R_equivalents     0.0407
_diffrn_reflns_av_sigmaI/netI     0.0257
_diffrn_reflns_theta_min     4.85
_diffrn_reflns_theta_max     66.99
_diffrn_reflns_theta_full     66.99
_diffrn_measured_fraction_theta_max     0.962
_diffrn_measured_fraction_theta_full     0.962
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     3711
_reflns_number_gt     3465
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0292
_refine_ls_R_factor_gt     0.0265
_refine_ls_wR_factor_gt     0.0669
_refine_ls_wR_factor_ref     0.0683
_refine_ls_goodness_of_fit_ref     1.027
_refine_ls_restrained_S_all     1.027
_refine_ls_number_reflns     3711
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0388P)²+0.9845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_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     0.236
_refine_diff_density_min     -0.356
_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' 0.0181 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'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction     'SAINT-Plus (Bruker, 2004)'
_computing_structure_solution     'SHELXS (Sheldrick, 2004)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
             'ORTEP3 (Farrugia, 1997) and Mercury (Macrae et al.,  2006)'
_computing_publication_material     'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
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 0.509469(18) 0.482743(19) 0.625826(18) 0.00737(9) Uani d . 1 . .
    O O1 0.59764(8) 0.54044(9) 0.54335(8) 0.0097(2) Uani d . 1 . .
    O O2 0.44338(8) 0.61250(8) 0.64417(8) 0.0115(2) Uani d . 1 . .
    O O3 0.63962(9) 0.50305(9) 0.75151(8) 0.0141(3) Uani d . 1 . .
    O O4 0.60249(9) 0.50899(10) 0.90102(9) 0.0171(3) Uani d . 1 . .
    O O5 0.59404(11) 0.57505(11) 0.09578(10) 0.0243(3) Uani d . 1 . .
    N N1 0.56577(10) 0.33741(10) 0.60493(9) 0.0097(3) Uani d . 1 . .
    N N2 0.39511(10) 0.40011(10) 0.66981(9) 0.0093(3) Uani d . 1 . .
    C C1 0.69961(12) 0.51025(13) 0.55995(11) 0.0095(3) Uani d . 1 . .
    C C2 0.77582(13) 0.58879(14) 0.55177(12) 0.0123(3) Uani d . 1 . .
    C C3 0.88167(13) 0.56196(15) 0.56395(12) 0.0149(4) Uani d . 1 . .
    C C4 0.91550(14) 0.45594(15) 0.58562(12) 0.0165(4) Uani d . 1 . .
    C C5 0.84191(13) 0.37768(14) 0.59350(12) 0.0146(4) Uani d . 1 . .
    C C6 0.73315(12) 0.40178(13) 0.58058(11) 0.0103(3) Uani d . 1 . .
    C C7 0.65666(12) 0.31506(13) 0.58595(11) 0.0100(3) Uani d . 1 . .
    C C8 0.68401(14) 0.19971(14) 0.56750(13) 0.0133(3) Uani d . 1 . .
    C C9 0.48612(13) 0.25258(13) 0.60535(13) 0.0134(3) Uani d . 1 . .
    C C10 0.42002(13) 0.28324(13) 0.67791(13) 0.0129(3) Uani d . 1 . .
    C C11 0.23512(14) 0.35696(14) 0.72628(14) 0.0155(4) Uani d . 1 . .
    C C12 0.30861(12) 0.43524(13) 0.69174(11) 0.0102(3) Uani d . 1 . .
    C C13 0.27896(12) 0.54987(13) 0.68234(11) 0.0109(3) Uani d . 1 . .
    C C14 0.17770(13) 0.58263(14) 0.69292(12) 0.0134(3) Uani d . 1 . .
    C C15 0.14654(13) 0.68915(14) 0.68857(12) 0.0148(3) Uani d . 1 . .
    C C16 0.21835(13) 0.76876(14) 0.67560(12) 0.0135(3) Uani d . 1 . .
    C C17 0.31734(13) 0.74033(13) 0.66321(12) 0.0119(3) Uani d . 1 . .
    C C18 0.34894(12) 0.63105(13) 0.66258(11) 0.0097(3) Uani d . 1 . .
    C C19 0.66321(13) 0.52194(12) 0.84366(12) 0.0106(3) Uani d . 1 . .
    C C20 0.77494(12) 0.56330(12) 0.88745(12) 0.0110(3) Uani d . 1 . .
    C C21 0.80612(14) 0.59426(14) 0.98683(13) 0.0164(4) Uani d . 1 . .
    C C22 0.90820(14) 0.63329(15) 1.02608(14) 0.0213(4) Uani d . 1 . .
    C C23 0.98022(14) 0.64194(15) 0.96662(14) 0.0204(4) Uani d . 1 . .
    C C24 0.95039(14) 0.60999(15) 0.86776(14) 0.0193(4) Uani d . 1 . .
    C C25 0.84822(13) 0.57172(13) 0.82813(13) 0.0146(3) Uani d . 1 . .
    H H1W 0.5942(18) 0.551(2) 0.040(2) 0.037(7) Uiso d . 1 . .
    H H2W 0.533(2) 0.551(3) 0.104(2) 0.063(9) Uiso d . 1 . .
    H H2 0.7503(14) 0.6633(16) 0.5367(13) 0.014(5) Uiso d . 1 . .
    H H3 0.9297(16) 0.6167(16) 0.5540(14) 0.018(5) Uiso d . 1 . .
    H H4 0.9887(17) 0.4374(17) 0.5946(15) 0.024(5) Uiso d . 1 . .
    H H5 0.8668(14) 0.3032(16) 0.6101(13) 0.016(5) Uiso d . 1 . .
    H H8A 0.6937(16) 0.1564(17) 0.6265(16) 0.026(5) Uiso d . 1 . .
    H H8B 0.6257(15) 0.1675(16) 0.5194(15) 0.017(5) Uiso d . 1 . .
    H H8C 0.7486(16) 0.1934(16) 0.5453(14) 0.020(5) Uiso d . 1 . .
    H H9A 0.5200(15) 0.1837(17) 0.6237(13) 0.018(5) Uiso d . 1 . .
    H H9B 0.4416(14) 0.2485(15) 0.5379(13) 0.011(4) Uiso d . 1 . .
    H H10A 0.4591(15) 0.2663(16) 0.7458(15) 0.020(5) Uiso d . 1 . .
    H H10B 0.3541(15) 0.2407(16) 0.6621(13) 0.016(5) Uiso d . 1 . .
    H H11A 0.1945(16) 0.3951(17) 0.7646(16) 0.026(5) Uiso d . 1 . .
    H H11B 0.1857(17) 0.3241(18) 0.6685(16) 0.029(6) Uiso d . 1 . .
    H H11C 0.2752(16) 0.3009(17) 0.7682(15) 0.023(5) Uiso d . 1 . .
    H H14 0.1268(17) 0.5287(17) 0.7030(15) 0.022(5) Uiso d . 1 . .
    H H15 0.0770(15) 0.7067(15) 0.6954(13) 0.012(4) Uiso d . 1 . .
    H H16 0.1971(15) 0.8440(17) 0.6749(14) 0.018(5) Uiso d . 1 . .
    H H17 0.3653(15) 0.7921(16) 0.6531(14) 0.016(5) Uiso d . 1 . .
    H H21 0.7569(15) 0.5871(15) 1.0269(14) 0.016(5) Uiso d . 1 . .
    H H22 0.9271(16) 0.6530(17) 1.0948(16) 0.028(6) Uiso d . 1 . .
    H H23 1.0513(18) 0.6677(18) 0.9934(16) 0.032(6) Uiso d . 1 . .
    H H24 1.0010(16) 0.6136(16) 0.8257(15) 0.024(5) Uiso d . 1 . .
    H H25 0.8267(14) 0.5498(15) 0.7629(15) 0.014(5) Uiso d . 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 . 1.8673(11) ?
    Mn1 O1 . 1.9324(11) ?
    Mn1 N1 . 1.9903(13) ?
    Mn1 N2 . 2.0091(13) ?
    Mn1 O3 . 2.1306(11) ?
    Mn1 O1 3_666 2.4399(11) ?
    O1 C1 . 1.3377(19) ?
    O1 Mn1 3_666 2.4398(11) ?
    O2 C18 . 1.3259(19) ?
    O3 C19 . 1.262(2) ?
    O4 C19 . 1.253(2) ?
    O5 H1W . 0.83(3) ?
    O5 H2W . 0.88(3) ?
    N1 C7 . 1.294(2) ?
    N1 C9 . 1.473(2) ?
    N2 C12 . 1.302(2) ?
    N2 C10 . 1.483(2) ?
    C1 C2 . 1.409(2) ?
    C1 C6 . 1.421(2) ?
    C2 C3 . 1.380(2) ?
    C2 H2 . 0.987(19) ?
    C3 C4 . 1.395(3) ?
    C3 H3 . 0.95(2) ?
    C4 C5 . 1.382(3) ?
    C4 H4 . 0.95(2) ?
    C5 C6 . 1.408(2) ?
    C5 H5 . 0.99(2) ?
    C6 C7 . 1.475(2) ?
    C7 C8 . 1.509(2) ?
    C8 H8A . 0.96(2) ?
    C8 H8B . 0.97(2) ?
    C8 H8C . 0.96(2) ?
    C9 C10 . 1.514(2) ?
    C9 H9A . 0.97(2) ?
    C9 H9B . 0.976(18) ?
    C10 H10A . 0.98(2) ?
    C10 H10B . 0.982(19) ?
    C11 C12 . 1.513(2) ?
    C11 H11A . 0.96(2) ?
    C11 H11B . 0.99(2) ?
    C11 H11C . 0.97(2) ?
    C12 C13 . 1.470(2) ?
    C13 C14 . 1.412(2) ?
    C13 C18 . 1.423(2) ?
    C14 C15 . 1.378(2) ?
    C14 H14 . 0.97(2) ?
    C15 C16 . 1.396(2) ?
    C15 H15 . 0.951(18) ?
    C16 C17 . 1.378(2) ?
    C16 H16 . 0.97(2) ?
    C17 C18 . 1.416(2) ?
    C17 H17 . 0.93(2) ?
    C19 C20 . 1.518(2) ?
    C20 C21 . 1.393(2) ?
    C20 C25 . 1.398(2) ?
    C21 C22 . 1.391(2) ?
    C21 H21 . 0.94(2) ?
    C22 C23 . 1.386(3) ?
    C22 H22 . 0.96(2) ?
    C23 C24 . 1.389(3) ?
    C23 H23 . 0.96(2) ?
    C24 C25 . 1.389(2) ?
    C24 H24 . 0.97(2) ?
    C25 H25 . 0.92(2) ?
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
    O2 Mn1 O1 . . 96.60(5) ?
    O2 Mn1 N1 . . 174.25(5) ?
    O1 Mn1 N1 . . 87.80(5) ?
    O2 Mn1 N2 . . 90.25(5) ?
    O1 Mn1 N2 . . 161.46(5) ?
    N1 Mn1 N2 . . 84.46(5) ?
    O2 Mn1 O3 . . 94.93(5) ?
    O1 Mn1 O3 . . 88.63(5) ?
    N1 Mn1 O3 . . 88.86(5) ?
    N2 Mn1 O3 . . 107.99(5) ?
    O2 Mn1 O1 . 3_666 93.32(4) ?
    O1 Mn1 O1 . 3_666 75.92(4) ?
    N1 Mn1 O1 . 3_666 84.14(4) ?
    N2 Mn1 O1 . 3_666 86.53(4) ?
    O3 Mn1 O1 . 3_666 163.22(4) ?
    C1 O1 Mn1 . . 119.41(9) ?
    C1 O1 Mn1 . 3_666 116.41(9) ?
    Mn1 O1 Mn1 . 3_666 104.08(4) ?
    C18 O2 Mn1 . . 130.40(10) ?
    C19 O3 Mn1 . . 143.43(11) ?
    H1W O5 H2W . . 101(2) ?
    C7 N1 C9 . . 121.19(14) ?
    C7 N1 Mn1 . . 127.22(11) ?
    C9 N1 Mn1 . . 111.42(10) ?
    C12 N2 C10 . . 119.51(13) ?
    C12 N2 Mn1 . . 129.45(11) ?
    C10 N2 Mn1 . . 111.03(10) ?
    O1 C1 C2 . . 118.23(14) ?
    O1 C1 C6 . . 122.75(14) ?
    C2 C1 C6 . . 118.94(15) ?
    C3 C2 C1 . . 121.10(16) ?
    C3 C2 H2 . . 121.6(11) ?
    C1 C2 H2 . . 117.3(11) ?
    C2 C3 C4 . . 120.32(16) ?
    C2 C3 H3 . . 118.2(12) ?
    C4 C3 H3 . . 121.4(12) ?
    C5 C4 C3 . . 119.44(16) ?
    C5 C4 H4 . . 120.1(13) ?
    C3 C4 H4 . . 120.5(13) ?
    C4 C5 C6 . . 121.85(16) ?
    C4 C5 H5 . . 118.8(11) ?
    C6 C5 H5 . . 119.3(11) ?
    C5 C6 C1 . . 118.34(15) ?
    C5 C6 C7 . . 120.08(15) ?
    C1 C6 C7 . . 121.56(14) ?
    N1 C7 C6 . . 120.45(14) ?
    N1 C7 C8 . . 119.86(14) ?
    C6 C7 C8 . . 119.68(14) ?
    C7 C8 H8A . . 112.0(12) ?
    C7 C8 H8B . . 109.4(11) ?
    H8A C8 H8B . . 106.2(16) ?
    C7 C8 H8C . . 112.9(12) ?
    H8A C8 H8C . . 106.1(17) ?
    H8B C8 H8C . . 110.0(16) ?
    N1 C9 C10 . . 109.20(13) ?
    N1 C9 H9A . . 111.0(11) ?
    C10 C9 H9A . . 109.9(11) ?
    N1 C9 H9B . . 106.7(11) ?
    C10 C9 H9B . . 110.5(10) ?
    H9A C9 H9B . . 109.5(15) ?
    N2 C10 C9 . . 109.99(13) ?
    N2 C10 H10A . . 109.6(12) ?
    C9 C10 H10A . . 109.8(11) ?
    N2 C10 H10B . . 110.3(11) ?
    C9 C10 H10B . . 108.3(11) ?
    H10A C10 H10B . . 108.8(15) ?
    C12 C11 H11A . . 109.1(13) ?
    C12 C11 H11B . . 110.1(13) ?
    H11A C11 H11B . . 108.5(17) ?
    C12 C11 H11C . . 111.2(12) ?
    H11A C11 H11C . . 107.9(17) ?
    H11B C11 H11C . . 109.9(17) ?
    N2 C12 C13 . . 121.56(14) ?
    N2 C12 C11 . . 119.88(15) ?
    C13 C12 C11 . . 118.55(14) ?
    C14 C13 C18 . . 117.69(15) ?
    C14 C13 C12 . . 119.87(14) ?
    C18 C13 C12 . . 122.44(14) ?
    C15 C14 C13 . . 122.70(16) ?
    C15 C14 H14 . . 117.7(12) ?
    C13 C14 H14 . . 119.6(12) ?
    C14 C15 C16 . . 119.12(16) ?
    C14 C15 H15 . . 119.2(11) ?
    C16 C15 H15 . . 121.7(11) ?
    C17 C16 C15 . . 120.11(16) ?
    C17 C16 H16 . . 120.9(12) ?
    C15 C16 H16 . . 119.0(12) ?
    C16 C17 C18 . . 121.60(15) ?
    C16 C17 H17 . . 121.2(12) ?
    C18 C17 H17 . . 117.2(12) ?
    O2 C18 C17 . . 116.60(14) ?
    O2 C18 C13 . . 124.85(14) ?
    C17 C18 C13 . . 118.55(14) ?
    O4 C19 O3 . . 125.43(15) ?
    O4 C19 C20 . . 118.09(14) ?
    O3 C19 C20 . . 116.48(14) ?
    C21 C20 C25 . . 118.81(15) ?
    C21 C20 C19 . . 120.87(15) ?
    C25 C20 C19 . . 120.32(14) ?
    C22 C21 C20 . . 120.53(16) ?
    C22 C21 H21 . . 120.9(12) ?
    C20 C21 H21 . . 118.5(12) ?
    C23 C22 C21 . . 120.30(17) ?
    C23 C22 H22 . . 121.5(13) ?
    C21 C22 H22 . . 118.2(13) ?
    C22 C23 C24 . . 119.63(16) ?
    C22 C23 H23 . . 120.9(13) ?
    C24 C23 H23 . . 119.5(13) ?
    C25 C24 C23 . . 120.20(16) ?
    C25 C24 H24 . . 119.3(12) ?
    C23 C24 H24 . . 120.5(12) ?
    C24 C25 C20 . . 120.51(16) ?
    C24 C25 H25 . . 121.7(12) ?
    C20 C25 H25 . . 117.7(12) ?
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
    O2 Mn1 O1 C1 . . . . 136.33(11) ?
    N1 Mn1 O1 C1 . . . . -47.38(11) ?
    N2 Mn1 O1 C1 . . . . -112.66(17) ?
    O3 Mn1 O1 C1 . . . . 41.53(11) ?
    O1 Mn1 O1 C1 3_666 . . . -131.89(12) ?
    O2 Mn1 O1 Mn1 . . . 3_666 -91.78(5) ?
    N1 Mn1 O1 Mn1 . . . 3_666 84.51(5) ?
    N2 Mn1 O1 Mn1 . . . 3_666 19.23(17) ?
    O3 Mn1 O1 Mn1 . . . 3_666 173.42(5) ?
    O1 Mn1 O1 Mn1 3_666 . . 3_666 0.0 ?
    O1 Mn1 O2 C18 . . . . 153.11(13) ?
    N2 Mn1 O2 C18 . . . . -9.62(13) ?
    O3 Mn1 O2 C18 . . . . -117.70(13) ?
    O1 Mn1 O2 C18 3_666 . . . 76.92(13) ?
    O2 Mn1 O3 C19 . . . . 52.96(17) ?
    O1 Mn1 O3 C19 . . . . 149.46(17) ?
    N1 Mn1 O3 C19 . . . . -122.71(17) ?
    N2 Mn1 O3 C19 . . . . -38.91(18) ?
    O1 Mn1 O3 C19 3_666 . . . 172.10(15) ?
    O1 Mn1 N1 C7 . . . . 26.94(13) ?
    N2 Mn1 N1 C7 . . . . -169.93(14) ?
    O3 Mn1 N1 C7 . . . . -61.73(13) ?
    O1 Mn1 N1 C7 3_666 . . . 103.00(13) ?
    O1 Mn1 N1 C9 . . . . -148.35(11) ?
    N2 Mn1 N1 C9 . . . . 14.78(10) ?
    O3 Mn1 N1 C9 . . . . 122.98(11) ?
    O1 Mn1 N1 C9 3_666 . . . -72.29(10) ?
    O2 Mn1 N2 C12 . . . . 4.96(14) ?
    O1 Mn1 N2 C12 . . . . -107.01(19) ?
    N1 Mn1 N2 C12 . . . . -172.79(14) ?
    O3 Mn1 N2 C12 . . . . 100.22(13) ?
    O1 Mn1 N2 C12 3_666 . . . -88.34(13) ?
    O2 Mn1 N2 C10 . . . . -174.04(10) ?
    O1 Mn1 N2 C10 . . . . 73.98(19) ?
    N1 Mn1 N2 C10 . . . . 8.21(10) ?
    O3 Mn1 N2 C10 . . . . -78.78(10) ?
    O1 Mn1 N2 C10 3_666 . . . 92.65(10) ?
    Mn1 O1 C1 C2 . . . . -140.61(12) ?
    Mn1 O1 C1 C2 3_666 . . . 93.12(14) ?
    Mn1 O1 C1 C6 . . . . 42.54(18) ?
    Mn1 O1 C1 C6 3_666 . . . -83.74(15) ?
    O1 C1 C2 C3 . . . . -177.31(14) ?
    C6 C1 C2 C3 . . . . -0.3(2) ?
    C1 C2 C3 C4 . . . . -0.6(2) ?
    C2 C3 C4 C5 . . . . 0.8(2) ?
    C3 C4 C5 C6 . . . . -0.2(2) ?
    C4 C5 C6 C1 . . . . -0.7(2) ?
    C4 C5 C6 C7 . . . . 177.73(15) ?
    O1 C1 C6 C5 . . . . 177.78(14) ?
    C2 C1 C6 C5 . . . . 0.9(2) ?
    O1 C1 C6 C7 . . . . -0.6(2) ?
    C2 C1 C6 C7 . . . . -177.45(14) ?
    C9 N1 C7 C6 . . . . 176.72(14) ?
    Mn1 N1 C7 C6 . . . . 1.8(2) ?
    C9 N1 C7 C8 . . . . -2.3(2) ?
    Mn1 N1 C7 C8 . . . . -177.14(11) ?
    C5 C6 C7 N1 . . . . 158.58(15) ?
    C1 C6 C7 N1 . . . . -23.0(2) ?
    C5 C6 C7 C8 . . . . -22.4(2) ?
    C1 C6 C7 C8 . . . . 155.94(15) ?
    C7 N1 C9 C10 . . . . 150.24(14) ?
    Mn1 N1 C9 C10 . . . . -34.14(15) ?
    C12 N2 C10 C9 . . . . 152.00(14) ?
    Mn1 N2 C10 C9 . . . . -28.88(15) ?
    N1 C9 C10 N2 . . . . 40.92(17) ?
    C10 N2 C12 C13 . . . . -178.33(13) ?
    Mn1 N2 C12 C13 . . . . 2.7(2) ?
    C10 N2 C12 C11 . . . . 0.7(2) ?
    Mn1 N2 C12 C11 . . . . -178.26(11) ?
    N2 C12 C13 C14 . . . . 170.91(15) ?
    C11 C12 C13 C14 . . . . -8.1(2) ?
    N2 C12 C13 C18 . . . . -9.0(2) ?
    C11 C12 C13 C18 . . . . 171.94(15) ?
    C18 C13 C14 C15 . . . . -2.5(2) ?
    C12 C13 C14 C15 . . . . 177.56(15) ?
    C13 C14 C15 C16 . . . . -1.6(2) ?
    C14 C15 C16 C17 . . . . 2.7(2) ?
    C15 C16 C17 C18 . . . . 0.4(2) ?
    Mn1 O2 C18 C17 . . . . -174.08(10) ?
    Mn1 O2 C18 C13 . . . . 6.5(2) ?
    C16 C17 C18 O2 . . . . 176.07(14) ?
    C16 C17 C18 C13 . . . . -4.5(2) ?
    C14 C13 C18 O2 . . . . -175.22(14) ?
    C12 C13 C18 O2 . . . . 4.7(2) ?
    C14 C13 C18 C17 . . . . 5.4(2) ?
    C12 C13 C18 C17 . . . . -174.64(14) ?
    Mn1 O3 C19 O4 . . . . 20.1(3) ?
    Mn1 O3 C19 C20 . . . . -160.12(12) ?
    O4 C19 C20 C21 . . . . -5.1(2) ?
    O3 C19 C20 C21 . . . . 175.11(15) ?
    O4 C19 C20 C25 . . . . 175.36(15) ?
    O3 C19 C20 C25 . . . . -4.4(2) ?
    C25 C20 C21 C22 . . . . 0.3(3) ?
    C19 C20 C21 C22 . . . . -179.22(15) ?
    C20 C21 C22 C23 . . . . 0.1(3) ?
    C21 C22 C23 C24 . . . . -0.9(3) ?
    C22 C23 C24 C25 . . . . 1.4(3) ?
    C23 C24 C25 C20 . . . . -1.0(3) ?
    C21 C20 C25 C24 . . . . 0.2(2) ?
    C19 C20 C25 C24 . . . . 179.70(15) ?
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
    O5 H1W O4 1_554 0.83(3) 2.02(3) 2.8452(19) 173(2)
    O5 H2W O4 3_666 0.88(3) 1.89(3) 2.7579(18) 171(3)
