##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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):       #
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# 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 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2008-11-20
_journal_date_accepted     2008-12-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      1
_journal_page_first     m64
_journal_page_last     m65
_journal_paper_category     QM
_journal_coeditor_code     IM2090
_publ_contact_author_name     'Dr. Kwang Ha'
_publ_contact_author_address
; School of Applied Chemical Engineering,
  the Research Institute of Catalysis,
  Chonnam National University,
  Gwangju 500-757,
  Republic of Korea
;
_publ_contact_author_email     hakwang@chonnam.ac.kr
_publ_contact_author_fax     '82 62 530 1909'
_publ_contact_author_phone     '82 62 530 1901'
_publ_section_title
;\
Diaqua[N,N'-bis(2-pyridylmethylene)propane-1,3-diamine]\
manganese(II)
dibromide--aquabromido[N,N'-bis(2-pyridylmethylene)propane-1,3-\
diamine]manganese(II)
bromide--dibromido[N,N'-bis(2-pyridylmethylene)propane-1,3-\
diamine]manganese(II) (1/2/1)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hwang, In-Chul' .
; Department of Chemistry,
  Pohang University of Science and Technology,
  Pohang 790-784,
  Republic of Korea
;
    'Ha, Kwang' .
; School of Applied Chemical Engineering,
  the Research Institute of Catalysis,
  Chonnam National University,
  Gwangju 500-757,
  Republic of Korea
;
data_I
_chemical_name_systematic
;
Diaqua[N,N'-bis(2-pyridylmethylene)propane-1,3-\
diamine]manganese(II) dibromide--\
aquabromido[N,N'-bis(2-pyridylmethylene)propane-1,3-\
diamine]manganese(II) bromide--\
dibromido[N,N'-bis(2-pyridylmethylene)propane-1,3-\
diamine]manganese(II) (1/2/1)
;
_chemical_name_common     ?
_chemical_formula_moiety
      'C15 H20 Mn N4 O2 2+, 2(C15 H18 Br Mn N4 O +), 4(Br -), C15 H16 Br2 Mn N4'
_chemical_formula_sum     'C60 H72 Br8 Mn4 N16 O4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac
;
[Mn (C15 H16 N4) (H2 O)2] Br2, 2{[Mn Br (C15 H16 N4) (H2 O)] Br},
[Mn Br2 (C15 H16 N4)]
;
_chemical_formula_weight     1940.38
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'C2'
_symmetry_space_group_name_Hall     'C 2y'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z'
_cell_length_a     28.559(2)
_cell_length_b     9.2318(6)
_cell_length_c     13.8990(9)
_cell_angle_alpha     90.00
_cell_angle_beta     99.111(2)
_cell_angle_gamma     90.00
_cell_volume     3618.2(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     5299
_cell_measurement_theta_min     2.322
_cell_measurement_theta_max     24.721
_cell_measurement_temperature     293(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.781
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1912
_exptl_absorpt_coefficient_mu     5.155
_exptl_absorpt_correction_type     Multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.361
_exptl_absorpt_correction_T_max     0.662
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART 1000 CCD'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     14779
_diffrn_reflns_av_R_equivalents     0.0345
_diffrn_reflns_av_sigmaI/netI     0.0489
_diffrn_reflns_theta_min     1.44
_diffrn_reflns_theta_max     26.39
_diffrn_reflns_theta_full     26.39
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -32
_diffrn_reflns_limit_h_max     35
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_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 >
σ(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     6854
_reflns_number_gt     5483
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0545
_refine_ls_R_factor_gt     0.0453
_refine_ls_wR_factor_gt     0.1122
_refine_ls_wR_factor_ref     0.1156
_refine_ls_goodness_of_fit_ref     0.982
_refine_ls_restrained_S_all     0.982
_refine_ls_number_reflns     6854
_refine_ls_number_parameters     413
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0674P)²] 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     0.007
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.299
_refine_diff_density_min     -2.374
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 2901 Friedel pairs'
_refine_ls_abs_structure_Flack     0.060(10)
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'
    'Br' 'Br' -0.2901 2.4595
                         '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'
    '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'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'XP (Siemens, 1990)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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 0.23354(3) 0.67117(10) 0.21033(6) 0.0378(2) Uani d . 1 . .
    Br Br1 0.21279(2) 0.65427(9) 0.02208(4) 0.0549(2) Uani d . 1 . .
    Br Br2 0.29708(2) 0.33983(8) 0.47346(5) 0.05364(19) Uani d . 1 . .
    O O1 0.24730(16) 0.6324(5) 0.3731(3) 0.0525(12) Uani d . 1 . .
    H H1WA 0.2627 0.5465 0.3944 0.22(7) Uiso d . 1 . .
    H H1WB 0.2500 0.6545 0.4331 0.17(5) Uiso d . 1 . .
    N N1 0.30105(16) 0.5427(6) 0.2189(3) 0.0385(11) Uani d . 1 . .
    N N2 0.2915(2) 0.8352(6) 0.2394(4) 0.0481(13) Uani d . 1 . .
    N N3 0.1850(2) 0.8506(7) 0.2407(4) 0.0519(14) Uani d . 1 . .
    N N4 0.16399(18) 0.5636(7) 0.2259(4) 0.0448(13) Uani d . 1 . .
    C C1 0.3072(2) 0.4038(8) 0.2018(5) 0.0508(17) Uani d . 1 . .
    H H1 0.2804 0.3481 0.1808 0.061 Uiso calc R 1 . .
    C C2 0.3508(3) 0.3360(10) 0.2131(5) 0.0605(19) Uani d . 1 . .
    H H2 0.3535 0.2376 0.2006 0.073 Uiso calc R 1 . .
    C C3 0.3906(3) 0.4207(11) 0.2441(5) 0.065(2) Uani d . 1 . .
    H H3 0.4207 0.3794 0.2530 0.078 Uiso calc R 1 . .
    C C4 0.3853(2) 0.5630(10) 0.2611(5) 0.060(2) Uani d . 1 . .
    H H4 0.4117 0.6200 0.2826 0.072 Uiso calc R 1 . .
    C C5 0.3401(2) 0.6250(8) 0.2463(4) 0.0493(17) Uani d . 1 . .
    C C6 0.3324(3) 0.7804(8) 0.2573(5) 0.054(2) Uani d . 1 . .
    H H6 0.3583 0.8401 0.2779 0.065 Uiso calc R 1 . .
    C C7 0.2857(3) 0.9905(8) 0.2476(5) 0.068(2) Uani d . 1 . .
    H H7A 0.2797 1.0323 0.1827 0.081 Uiso calc R 1 . .
    H H7B 0.3149 1.0317 0.2815 0.081 Uiso calc R 1 . .
    C C8 0.2468(3) 1.0300(9) 0.2995(6) 0.083(3) Uani d . 1 . .
    H H8A 0.2501 1.1317 0.3167 0.099 Uiso calc R 1 . .
    H H8B 0.2505 0.9755 0.3599 0.099 Uiso calc R 1 . .
    C C9 0.1979(3) 1.0063(9) 0.2477(6) 0.078(3) Uani d . 1 . .
    H H9A 0.1951 1.0466 0.1825 0.094 Uiso calc R 1 . .
    H H9B 0.1757 1.0574 0.2817 0.094 Uiso calc R 1 . .
    C C10 0.1444(3) 0.8098(10) 0.2559(5) 0.060(2) Uani d . 1 . .
    H H10 0.1231 0.8777 0.2731 0.072 Uiso calc R 1 . .
    C C11 0.1306(2) 0.6568(10) 0.2468(4) 0.0523(18) Uani d . 1 . .
    C C12 0.0858(3) 0.6059(13) 0.2581(5) 0.073(3) Uani d . 1 . .
    H H12 0.0632 0.6699 0.2745 0.087 Uiso calc R 1 . .
    C C13 0.0751(3) 0.4644(13) 0.2454(6) 0.075(3) Uani d . 1 . .
    H H13 0.0450 0.4310 0.2511 0.090 Uiso calc R 1 . .
    C C14 0.1082(3) 0.3719(12) 0.2245(6) 0.075(3) Uani d . 1 . .
    H H14 0.1016 0.2737 0.2162 0.090 Uiso calc R 1 . .
    C C15 0.1534(3) 0.4265(9) 0.2153(5) 0.059(2) Uani d . 1 . .
    H H15 0.1765 0.3625 0.2011 0.070 Uiso calc R 1 . .
    Mn Mn2 0.5000 0.51666(15) 0.0000 0.0429(3) Uani d S 1 . .
    Br Br3 0.47098(2) 0.53137(8) -0.19582(5) 0.0545(2) Uani d . 1 . .
    N N5 0.43259(17) 0.6317(6) 0.0202(4) 0.0448(13) Uani d . 1 . .
    N N6 0.4462(2) 0.3436(6) 0.0014(3) 0.0492(13) Uani d . 1 . .
    C C16 0.4249(2) 0.7700(8) 0.0343(5) 0.0545(18) Uani d . 1 . .
    H H16 0.4510 0.8315 0.0457 0.065 Uiso calc R 1 . .
    C C17 0.3804(3) 0.8294(10) 0.0331(5) 0.064(2) Uani d . 1 . .
    H H17 0.3770 0.9284 0.0423 0.077 Uiso calc R 1 . .
    C C18 0.3419(3) 0.7424(11) 0.0184(5) 0.063(2) Uani d . 1 . .
    H H18 0.3116 0.7806 0.0164 0.075 Uiso calc R 1 . .
    C C19 0.3483(2) 0.5952(10) 0.0063(5) 0.0551(19) Uani d . 1 . .
    H H19 0.3226 0.5321 -0.0024 0.066 Uiso calc R 1 . .
    C C20 0.3946(2) 0.5435(9) 0.0075(4) 0.0490(17) Uani d . 1 . .
    C C21 0.4047(3) 0.3865(9) 0.0003(5) 0.0542(19) Uani d . 1 . .
    H H21 0.3800 0.3199 -0.0051 0.065 Uiso calc R 1 . .
    C C22 0.4544(3) 0.1870(9) -0.0035(6) 0.070(2) Uani d . 1 . .
    H H22A 0.4430 0.1393 0.0506 0.084 Uiso calc R 1 . .
    H H22B 0.4369 0.1486 -0.0636 0.084 Uiso calc R 1 . .
    C C23 0.5000 0.1605(15) 0.0000 0.080 Uiso d S 1 . .
    H H23A 0.5033 0.0954 0.0555 0.096 Uiso calc PR 0.50 . .
    H H23B 0.4967 0.0954 -0.0555 0.096 Uiso calc PR 0.50 . .
    Mn Mn3 0.0000 0.20194(14) 0.5000 0.0406(3) Uani d S 1 . .
    Br Br4 0.05416(3) 0.54204(10) 0.73983(7) 0.0786(3) Uani d . 1 . .
    O O2 0.01481(15) 0.2422(5) 0.6552(3) 0.0505(11) Uani d . 1 . .
    H H2WA 0.0279 0.3279 0.6786 0.044(17) Uiso d . 1 . .
    H H2WB 0.0013 0.1642 0.6970 0.045(17) Uiso d . 1 . .
    N N7 0.07095(18) 0.3114(6) 0.4971(4) 0.0422(13) Uani d . 1 . .
    N N8 0.0515(2) 0.0231(7) 0.4885(4) 0.0524(14) Uani d . 1 . .
    C C24 0.0825(3) 0.4523(9) 0.5045(5) 0.0551(19) Uani d . 1 . .
    H H24 0.0589 0.5179 0.5141 0.066 Uiso calc R 1 . .
    C C25 0.1267(3) 0.5054(10) 0.4988(5) 0.061(2) Uani d . 1 . .
    H H25 0.1332 0.6040 0.5048 0.073 Uiso calc R 1 . .
    C C26 0.1613(3) 0.4073(13) 0.4840(5) 0.072(3) Uani d . 1 . .
    H H26 0.1916 0.4396 0.4786 0.087 Uiso calc R 1 . .
    C C27 0.1512(2) 0.2644(11) 0.4771(5) 0.060(2) Uani d . 1 . .
    H H27 0.1745 0.1974 0.4687 0.071 Uiso calc R 1 . .
    C C28 0.1051(2) 0.2195(8) 0.4830(5) 0.0470(16) Uani d . 1 . .
    C C29 0.0923(3) 0.0629(9) 0.4800(5) 0.059(2) Uani d . 1 . .
    H H29 0.1150 -0.0060 0.4715 0.071 Uiso calc R 1 . .
    C C30 0.0429(3) -0.1332(9) 0.4859(7) 0.085(3) Uani d . 1 . .
    H H30A 0.0481 -0.1700 0.4231 0.102 Uiso calc R 1 . .
    H H30B 0.0659 -0.1789 0.5353 0.102 Uiso calc R 1 . .
    C C31 0.0000 -0.1720(16) 0.5000 0.080 Uiso d S 1 . .
    H H31A 0.0083 -0.2366 0.5551 0.096 Uiso calc PR 0.50 . .
    H H31B -0.0083 -0.2366 0.4449 0.096 Uiso calc PR 0.50 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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 N2 . 2.232(6) ?
    Mn1 N3 . 2.244(6) ?
    Mn1 N1 . 2.250(5) ?
    Mn1 N4 . 2.262(5) ?
    Mn1 O1 . 2.263(4) ?
    Mn1 Br1 . 2.5944(10) ?
    O1 H1WA . 0.932 ?
    O1 H1WB . 0.850 ?
    N1 C1 . 1.321(9) ?
    N1 C5 . 1.352(8) ?
    N2 C6 . 1.263(9) ?
    N2 C7 . 1.450(9) ?
    N3 C10 . 1.268(9) ?
    N3 C9 . 1.483(10) ?
    N4 C15 . 1.303(9) ?
    N4 C11 . 1.349(9) ?
    C1 C2 . 1.382(10) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.390(11) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.347(12) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.398(10) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.462(11) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.464(11) ?
    C7 H7A . 0.9700 ?
    C7 H7B . 0.9700 ?
    C8 C9 . 1.483(11) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 C11 . 1.467(12) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.397(11) ?
    C12 C13 . 1.347(13) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.339(13) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.410(10) ?
    C14 H14 . 0.9300 ?
    C15 H15 . 0.9300 ?
    Mn2 N6 . 2.219(6) ?
    Mn2 N6 2_655 2.219(6) ?
    Mn2 N5 . 2.255(5) ?
    Mn2 N5 2_655 2.255(5) ?
    Mn2 Br3 2_655 2.7200(7) ?
    Mn2 Br3 . 2.7200(7) ?
    N5 C16 . 1.315(9) ?
    N5 C20 . 1.345(8) ?
    N6 C21 . 1.247(9) ?
    N6 C22 . 1.468(10) ?
    C16 C17 . 1.382(10) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.352(11) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.385(11) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.403(9) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.484(11) ?
    C21 H21 . 0.9300 ?
    C22 C23 . 1.319(8) ?
    C22 H22A . 0.9700 ?
    C22 H22B . 0.9700 ?
    C23 C22 2_655 1.319(8) ?
    C23 H23A . 0.9700 ?
    C23 H23B . 0.9700 ?
    Mn3 O2 . 2.164(4) ?
    Mn3 O2 2_556 2.164(4) ?
    Mn3 N8 2_556 2.234(6) ?
    Mn3 N8 . 2.234(6) ?
    Mn3 N7 . 2.270(5) ?
    Mn3 N7 2_556 2.270(5) ?
    O2 H2WA . 0.913 ?
    O2 H2WB . 1.037 ?
    N7 C28 . 1.330(8) ?
    N7 C24 . 1.341(9) ?
    N8 C29 . 1.244(9) ?
    N8 C30 . 1.463(10) ?
    C24 C25 . 1.370(10) ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.378(12) ?
    C25 H25 . 0.9300 ?
    C26 C27 . 1.350(11) ?
    C26 H26 . 0.9300 ?
    C27 C28 . 1.394(10) ?
    C27 H27 . 0.9300 ?
    C28 C29 . 1.491(11) ?
    C29 H29 . 0.9300 ?
    C30 C31 . 1.319(9) ?
    C30 H30A . 0.9700 ?
    C30 H30B . 0.9700 ?
    C31 C30 2_556 1.319(9) ?
    C31 H31A . 0.9700 ?
    C31 H31B . 0.9700 ?
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
    N2 Mn1 N3 . . 85.9(2) ?
    N2 Mn1 N1 . . 75.1(2) ?
    N3 Mn1 N1 . . 158.3(2) ?
    N2 Mn1 N4 . . 156.6(2) ?
    N3 Mn1 N4 . . 74.2(2) ?
    N1 Mn1 N4 . . 121.4(2) ?
    N2 Mn1 O1 . . 85.40(18) ?
    N3 Mn1 O1 . . 86.76(19) ?
    N1 Mn1 O1 . . 81.49(17) ?
    N4 Mn1 O1 . . 81.42(17) ?
    N2 Mn1 Br1 . . 105.54(13) ?
    N3 Mn1 Br1 . . 100.65(13) ?
    N1 Mn1 Br1 . . 94.51(12) ?
    N4 Mn1 Br1 . . 90.37(13) ?
    O1 Mn1 Br1 . . 167.08(13) ?
    Mn1 O1 H1WA . . 116.8 ?
    Mn1 O1 H1WB . . 156.5 ?
    H1WA O1 H1WB . . 85.9 ?
    C1 N1 C5 . . 118.0(6) ?
    C1 N1 Mn1 . . 129.7(4) ?
    C5 N1 Mn1 . . 112.3(5) ?
    C6 N2 C7 . . 119.6(6) ?
    C6 N2 Mn1 . . 113.6(5) ?
    C7 N2 Mn1 . . 126.5(5) ?
    C10 N3 C9 . . 120.1(7) ?
    C10 N3 Mn1 . . 114.9(5) ?
    C9 N3 Mn1 . . 125.0(5) ?
    C15 N4 C11 . . 119.0(7) ?
    C15 N4 Mn1 . . 127.3(5) ?
    C11 N4 Mn1 . . 113.7(5) ?
    N1 C1 C2 . . 124.2(7) ?
    N1 C1 H1 . . 117.9 ?
    C2 C1 H1 . . 117.9 ?
    C1 C2 C3 . . 117.3(8) ?
    C1 C2 H2 . . 121.4 ?
    C3 C2 H2 . . 121.4 ?
    C4 C3 C2 . . 119.6(7) ?
    C4 C3 H3 . . 120.2 ?
    C2 C3 H3 . . 120.2 ?
    C3 C4 C5 . . 120.1(8) ?
    C3 C4 H4 . . 120.0 ?
    C5 C4 H4 . . 120.0 ?
    N1 C5 C4 . . 120.8(7) ?
    N1 C5 C6 . . 116.8(6) ?
    C4 C5 C6 . . 122.4(7) ?
    N2 C6 C5 . . 121.4(6) ?
    N2 C6 H6 . . 119.3 ?
    C5 C6 H6 . . 119.3 ?
    N2 C7 C8 . . 112.9(6) ?
    N2 C7 H7A . . 109.0 ?
    C8 C7 H7A . . 109.0 ?
    N2 C7 H7B . . 109.0 ?
    C8 C7 H7B . . 109.0 ?
    H7A C7 H7B . . 107.8 ?
    C7 C8 C9 . . 116.9(7) ?
    C7 C8 H8A . . 108.1 ?
    C9 C8 H8A . . 108.1 ?
    C7 C8 H8B . . 108.1 ?
    C9 C8 H8B . . 108.1 ?
    H8A C8 H8B . . 107.3 ?
    C8 C9 N3 . . 112.3(7) ?
    C8 C9 H9A . . 109.1 ?
    N3 C9 H9A . . 109.1 ?
    C8 C9 H9B . . 109.1 ?
    N3 C9 H9B . . 109.1 ?
    H9A C9 H9B . . 107.9 ?
    N3 C10 C11 . . 120.7(7) ?
    N3 C10 H10 . . 119.6 ?
    C11 C10 H10 . . 119.6 ?
    N4 C11 C12 . . 120.1(9) ?
    N4 C11 C10 . . 116.4(6) ?
    C12 C11 C10 . . 123.5(8) ?
    C13 C12 C11 . . 120.2(9) ?
    C13 C12 H12 . . 119.9 ?
    C11 C12 H12 . . 119.9 ?
    C14 C13 C12 . . 119.6(8) ?
    C14 C13 H13 . . 120.2 ?
    C12 C13 H13 . . 120.2 ?
    C13 C14 C15 . . 118.7(9) ?
    C13 C14 H14 . . 120.7 ?
    C15 C14 H14 . . 120.7 ?
    N4 C15 C14 . . 122.4(8) ?
    N4 C15 H15 . . 118.8 ?
    C14 C15 H15 . . 118.8 ?
    N6 Mn2 N6 . 2_655 87.9(3) ?
    N6 Mn2 N5 . . 74.5(2) ?
    N6 Mn2 N5 2_655 . 161.2(2) ?
    N6 Mn2 N5 . 2_655 161.2(2) ?
    N6 Mn2 N5 2_655 2_655 74.5(2) ?
    N5 Mn2 N5 . 2_655 123.8(3) ?
    N6 Mn2 Br3 . 2_655 97.41(13) ?
    N6 Mn2 Br3 2_655 2_655 86.73(13) ?
    N5 Mn2 Br3 . 2_655 89.01(13) ?
    N5 Mn2 Br3 2_655 2_655 88.29(13) ?
    N6 Mn2 Br3 . . 86.73(13) ?
    N6 Mn2 Br3 2_655 . 97.41(13) ?
    N5 Mn2 Br3 . . 88.29(13) ?
    N5 Mn2 Br3 2_655 . 89.01(13) ?
    Br3 Mn2 Br3 2_655 . 174.28(7) ?
    C16 N5 C20 . . 117.2(6) ?
    C16 N5 Mn2 . . 129.9(5) ?
    C20 N5 Mn2 . . 112.6(5) ?
    C21 N6 C22 . . 118.1(6) ?
    C21 N6 Mn2 . . 115.4(5) ?
    C22 N6 Mn2 . . 126.4(5) ?
    N5 C16 C17 . . 123.9(7) ?
    N5 C16 H16 . . 118.0 ?
    C17 C16 H16 . . 118.0 ?
    C18 C17 C16 . . 119.4(8) ?
    C18 C17 H17 . . 120.3 ?
    C16 C17 H17 . . 120.3 ?
    C17 C18 C19 . . 118.7(8) ?
    C17 C18 H18 . . 120.7 ?
    C19 C18 H18 . . 120.7 ?
    C18 C19 C20 . . 118.4(7) ?
    C18 C19 H19 . . 120.8 ?
    C20 C19 H19 . . 120.8 ?
    N5 C20 C19 . . 122.3(7) ?
    N5 C20 C21 . . 116.1(6) ?
    C19 C20 C21 . . 121.6(7) ?
    N6 C21 C20 . . 120.2(6) ?
    N6 C21 H21 . . 119.9 ?
    C20 C21 H21 . . 119.9 ?
    C23 C22 N6 . . 110.2(9) ?
    C23 C22 H22A . . 109.6 ?
    N6 C22 H22A . . 109.6 ?
    C23 C22 H22B . . 109.6 ?
    N6 C22 H22B . . 109.6 ?
    H22A C22 H22B . . 108.1 ?
    C22 C23 C22 2_655 . 158.6(14) ?
    C22 C23 H23A 2_655 . 96.6 ?
    C22 C23 H23A . . 96.6 ?
    C22 C23 H23B 2_655 . 96.6 ?
    C22 C23 H23B . . 96.6 ?
    H23A C23 H23B . . 103.5 ?
    O2 Mn3 O2 . 2_556 160.2(3) ?
    O2 Mn3 N8 . 2_556 94.74(19) ?
    O2 Mn3 N8 2_556 2_556 99.85(19) ?
    O2 Mn3 N8 . . 99.85(19) ?
    O2 Mn3 N8 2_556 . 94.74(19) ?
    N8 Mn3 N8 2_556 . 84.7(3) ?
    O2 Mn3 N7 . . 84.67(17) ?
    O2 Mn3 N7 2_556 . 86.56(17) ?
    N8 Mn3 N7 2_556 . 158.4(2) ?
    N8 Mn3 N7 . . 74.2(2) ?
    O2 Mn3 N7 . 2_556 86.56(17) ?
    O2 Mn3 N7 2_556 2_556 84.67(17) ?
    N8 Mn3 N7 2_556 2_556 74.2(2) ?
    N8 Mn3 N7 . 2_556 158.4(2) ?
    N7 Mn3 N7 . 2_556 127.1(3) ?
    Mn3 O2 H2WA . . 120.5 ?
    Mn3 O2 H2WB . . 114.1 ?
    H2WA O2 H2WB . . 124.8 ?
    C28 N7 C24 . . 116.9(6) ?
    C28 N7 Mn3 . . 113.3(5) ?
    C24 N7 Mn3 . . 129.7(5) ?
    C29 N8 C30 . . 116.5(7) ?
    C29 N8 Mn3 . . 115.2(5) ?
    C30 N8 Mn3 . . 128.3(5) ?
    N7 C24 C25 . . 124.0(8) ?
    N7 C24 H24 . . 118.0 ?
    C25 C24 H24 . . 118.0 ?
    C24 C25 C26 . . 117.5(8) ?
    C24 C25 H25 . . 121.2 ?
    C26 C25 H25 . . 121.2 ?
    C27 C26 C25 . . 120.1(8) ?
    C27 C26 H26 . . 119.9 ?
    C25 C26 H26 . . 119.9 ?
    C26 C27 C28 . . 118.6(8) ?
    C26 C27 H27 . . 120.7 ?
    C28 C27 H27 . . 120.7 ?
    N7 C28 C27 . . 122.7(7) ?
    N7 C28 C29 . . 116.1(6) ?
    C27 C28 C29 . . 121.1(7) ?
    N8 C29 C28 . . 120.9(7) ?
    N8 C29 H29 . . 119.6 ?
    C28 C29 H29 . . 119.6 ?
    C31 C30 N8 . . 114.9(9) ?
    C31 C30 H30A . . 108.6 ?
    N8 C30 H30A . . 108.6 ?
    C31 C30 H30B . . 108.6 ?
    N8 C30 H30B . . 108.6 ?
    H30A C30 H30B . . 107.5 ?
    C30 C31 C30 . 2_556 148.5(14) ?
    C30 C31 H31A . . 99.6 ?
    C30 C31 H31A 2_556 . 99.6 ?
    C30 C31 H31B . . 99.6 ?
    C30 C31 H31B 2_556 . 99.6 ?
    H31A C31 H31B . . 104.1 ?
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
    N2 Mn1 N1 C1 . . . . -174.0(6) ?
    N3 Mn1 N1 C1 . . . . 156.5(6) ?
    N4 Mn1 N1 C1 . . . . 24.1(6) ?
    O1 Mn1 N1 C1 . . . . 98.6(5) ?
    Br1 Mn1 N1 C1 . . . . -69.1(5) ?
    N2 Mn1 N1 C5 . . . . 6.4(4) ?
    N3 Mn1 N1 C5 . . . . -23.2(7) ?
    N4 Mn1 N1 C5 . . . . -155.5(4) ?
    O1 Mn1 N1 C5 . . . . -81.1(4) ?
    Br1 Mn1 N1 C5 . . . . 111.3(4) ?
    N3 Mn1 N2 C6 . . . . 162.0(5) ?
    N1 Mn1 N2 C6 . . . . -7.5(4) ?
    N4 Mn1 N2 C6 . . . . 130.7(6) ?
    O1 Mn1 N2 C6 . . . . 74.9(5) ?
    Br1 Mn1 N2 C6 . . . . -98.1(4) ?
    N3 Mn1 N2 C7 . . . . -12.3(5) ?
    N1 Mn1 N2 C7 . . . . 178.3(6) ?
    N4 Mn1 N2 C7 . . . . -43.5(8) ?
    O1 Mn1 N2 C7 . . . . -99.3(5) ?
    Br1 Mn1 N2 C7 . . . . 87.7(5) ?
    N2 Mn1 N3 C10 . . . . -164.7(5) ?
    N1 Mn1 N3 C10 . . . . -136.1(6) ?
    N4 Mn1 N3 C10 . . . . 2.9(5) ?
    O1 Mn1 N3 C10 . . . . -79.1(5) ?
    Br1 Mn1 N3 C10 . . . . 90.3(5) ?
    N2 Mn1 N3 C9 . . . . 12.7(6) ?
    N1 Mn1 N3 C9 . . . . 41.3(9) ?
    N4 Mn1 N3 C9 . . . . -179.7(6) ?
    O1 Mn1 N3 C9 . . . . 98.3(6) ?
    Br1 Mn1 N3 C9 . . . . -92.3(5) ?
    N2 Mn1 N4 C15 . . . . -150.2(6) ?
    N3 Mn1 N4 C15 . . . . 177.3(6) ?
    N1 Mn1 N4 C15 . . . . -19.2(7) ?
    O1 Mn1 N4 C15 . . . . -93.7(6) ?
    Br1 Mn1 N4 C15 . . . . 76.3(6) ?
    N2 Mn1 N4 C11 . . . . 31.2(8) ?
    N3 Mn1 N4 C11 . . . . -1.4(4) ?
    N1 Mn1 N4 C11 . . . . 162.1(4) ?
    O1 Mn1 N4 C11 . . . . 87.7(4) ?
    Br1 Mn1 N4 C11 . . . . -102.4(4) ?
    C5 N1 C1 C2 . . . . 2.2(9) ?
    Mn1 N1 C1 C2 . . . . -177.5(5) ?
    N1 C1 C2 C3 . . . . -0.3(10) ?
    C1 C2 C3 C4 . . . . -0.3(10) ?
    C2 C3 C4 C5 . . . . -0.9(11) ?
    C1 N1 C5 C4 . . . . -3.3(8) ?
    Mn1 N1 C5 C4 . . . . 176.4(5) ?
    C1 N1 C5 C6 . . . . 175.4(6) ?
    Mn1 N1 C5 C6 . . . . -4.9(7) ?
    C3 C4 C5 N1 . . . . 2.8(10) ?
    C3 C4 C5 C6 . . . . -175.8(6) ?
    C7 N2 C6 C5 . . . . -177.6(6) ?
    Mn1 N2 C6 C5 . . . . 7.7(8) ?
    N1 C5 C6 N2 . . . . -1.9(9) ?
    C4 C5 C6 N2 . . . . 176.8(6) ?
    C6 N2 C7 C8 . . . . -134.6(7) ?
    Mn1 N2 C7 C8 . . . . 39.4(9) ?
    N2 C7 C8 C9 . . . . -72.3(10) ?
    C7 C8 C9 N3 . . . . 72.7(10) ?
    C10 N3 C9 C8 . . . . 137.2(8) ?
    Mn1 N3 C9 C8 . . . . -40.1(9) ?
    C9 N3 C10 C11 . . . . 178.3(6) ?
    Mn1 N3 C10 C11 . . . . -4.1(8) ?
    C15 N4 C11 C12 . . . . 1.0(9) ?
    Mn1 N4 C11 C12 . . . . 179.7(5) ?
    C15 N4 C11 C10 . . . . -178.8(6) ?
    Mn1 N4 C11 C10 . . . . -0.1(7) ?
    N3 C10 C11 N4 . . . . 2.9(9) ?
    N3 C10 C11 C12 . . . . -176.9(6) ?
    N4 C11 C12 C13 . . . . -2.0(11) ?
    C10 C11 C12 C13 . . . . 177.8(7) ?
    C11 C12 C13 C14 . . . . 1.9(13) ?
    C12 C13 C14 C15 . . . . -0.7(12) ?
    C11 N4 C15 C14 . . . . 0.2(11) ?
    Mn1 N4 C15 C14 . . . . -178.4(5) ?
    C13 C14 C15 N4 . . . . -0.3(12) ?
    N6 Mn2 N5 C16 . . . . 176.3(6) ?
    N6 Mn2 N5 C16 2_655 . . . 155.2(6) ?
    N5 Mn2 N5 C16 2_655 . . . -8.9(6) ?
    Br3 Mn2 N5 C16 2_655 . . . 78.4(6) ?
    Br3 Mn2 N5 C16 . . . . -96.6(6) ?
    N6 Mn2 N5 C20 . . . . -9.6(4) ?
    N6 Mn2 N5 C20 2_655 . . . -30.7(8) ?
    N5 Mn2 N5 C20 2_655 . . . 165.1(5) ?
    Br3 Mn2 N5 C20 2_655 . . . -107.6(4) ?
    Br3 Mn2 N5 C20 . . . . 77.4(4) ?
    N6 Mn2 N6 C21 2_655 . . . -178.5(6) ?
    N5 Mn2 N6 C21 . . . . 8.2(5) ?
    N5 Mn2 N6 C21 2_655 . . . -158.2(6) ?
    Br3 Mn2 N6 C21 2_655 . . . 95.1(5) ?
    Br3 Mn2 N6 C21 . . . . -80.9(5) ?
    N6 Mn2 N6 C22 2_655 . . . -3.1(4) ?
    N5 Mn2 N6 C22 . . . . -176.5(6) ?
    N5 Mn2 N6 C22 2_655 . . . 17.2(9) ?
    Br3 Mn2 N6 C22 2_655 . . . -89.6(5) ?
    Br3 Mn2 N6 C22 . . . . 94.4(5) ?
    C20 N5 C16 C17 . . . . -2.5(10) ?
    Mn2 N5 C16 C17 . . . . 171.3(5) ?
    N5 C16 C17 C18 . . . . 1.2(11) ?
    C16 C17 C18 C19 . . . . 0.9(11) ?
    C17 C18 C19 C20 . . . . -1.5(11) ?
    C16 N5 C20 C19 . . . . 1.8(9) ?
    Mn2 N5 C20 C19 . . . . -173.0(5) ?
    C16 N5 C20 C21 . . . . -174.9(6) ?
    Mn2 N5 C20 C21 . . . . 10.2(7) ?
    C18 C19 C20 N5 . . . . 0.2(10) ?
    C18 C19 C20 C21 . . . . 176.7(6) ?
    C22 N6 C21 C20 . . . . 178.5(6) ?
    Mn2 N6 C21 C20 . . . . -5.7(8) ?
    N5 C20 C21 N6 . . . . -3.4(9) ?
    C19 C20 C21 N6 . . . . 179.9(6) ?
    C21 N6 C22 C23 . . . . -179.0(5) ?
    Mn2 N6 C22 C23 . . . . 5.8(8) ?
    N6 C22 C23 C22 . . . 2_655 -3.2(5) ?
    O2 Mn3 N7 C28 . . . . 106.6(4) ?
    O2 Mn3 N7 C28 2_556 . . . -91.2(4) ?
    N8 Mn3 N7 C28 2_556 . . . 17.2(8) ?
    N8 Mn3 N7 C28 . . . . 4.8(4) ?
    N7 Mn3 N7 C28 2_556 . . . -171.8(5) ?
    O2 Mn3 N7 C24 . . . . -75.6(6) ?
    O2 Mn3 N7 C24 2_556 . . . 86.7(6) ?
    N8 Mn3 N7 C24 2_556 . . . -165.0(6) ?
    N8 Mn3 N7 C24 . . . . -177.4(6) ?
    N7 Mn3 N7 C24 2_556 . . . 6.0(5) ?
    O2 Mn3 N8 C29 . . . . -85.7(5) ?
    O2 Mn3 N8 C29 2_556 . . . 80.9(5) ?
    N8 Mn3 N8 C29 2_556 . . . -179.6(6) ?
    N7 Mn3 N8 C29 . . . . -4.2(5) ?
    N7 Mn3 N8 C29 2_556 . . . 168.4(5) ?
    O2 Mn3 N8 C30 . . . . 97.0(7) ?
    O2 Mn3 N8 C30 2_556 . . . -96.4(7) ?
    N8 Mn3 N8 C30 2_556 . . . 3.1(6) ?
    N7 Mn3 N8 C30 . . . . 178.5(7) ?
    N7 Mn3 N8 C30 2_556 . . . -8.9(10) ?
    C28 N7 C24 C25 . . . . -0.3(10) ?
    Mn3 N7 C24 C25 . . . . -178.0(5) ?
    N7 C24 C25 C26 . . . . 0.4(11) ?
    C24 C25 C26 C27 . . . . -1.1(11) ?
    C25 C26 C27 C28 . . . . 1.6(12) ?
    C24 N7 C28 C27 . . . . 0.8(9) ?
    Mn3 N7 C28 C27 . . . . 178.9(5) ?
    C24 N7 C28 C29 . . . . 177.0(6) ?
    Mn3 N7 C28 C29 . . . . -4.8(7) ?
    C26 C27 C28 N7 . . . . -1.4(11) ?
    C26 C27 C28 C29 . . . . -177.5(7) ?
    C30 N8 C29 C28 . . . . -179.2(7) ?
    Mn3 N8 C29 C28 . . . . 3.2(9) ?
    N7 C28 C29 N8 . . . . 1.2(10) ?
    C27 C28 C29 N8 . . . . 177.6(6) ?
    C29 N8 C30 C31 . . . . 176.8(7) ?
    Mn3 N8 C30 C31 . . . . -6.0(11) ?
    N8 C30 C31 C30 . . . 2_556 3.2(6) ?
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
    O1 H1WA Br2 . 0.932 2.34 3.261(5) 170.1
    O1 H1WB Br2 4_556 0.850 2.64 3.268(5) 131.6
    O2 H2WA Br4 . 0.913 2.23 3.145(5) 175.2
    O2 H2WB Br3 3_446 1.037 2.21 3.234(4) 169.5
    C4 H4 O2 4_556 0.93 2.42 3.344(9) 173.3
    C29 H29 Br2 4_546 0.93 2.88 3.742(7) 154.3
