##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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data_1
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2016-01-22
_journal_date_accepted     2016-06-03
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2016
_journal_volume     72
_journal_issue      7
_journal_page_first     585
_journal_page_last     592
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229616008974
_journal_coeditor_code     UK3124
_publ_contact_author_name     'Yasemin Yahsi'
_publ_contact_author_address
;
Balikesir University
Faculty of Art and Science
Department of Physics
Balikesir
Turkey
;
_publ_contact_author_email     yaseminyahsi@gmail.com
_publ_contact_author_fax     '+90 266 612 12 15'
_publ_contact_author_phone     '+90 266 612 10 00'
_publ_section_title
;
X-ray characterization and magnetic properties of dioxygen-bridged CuII and
MnIII Schiff base complexes
;
loop_
    _publ_author_name
    _publ_author_address
    'Yahsi, Yasemin'
;
Department of Physics
Balikesir University
Balikesir 10145
Turkey
;
_publ_section_synopsis
;
Two new dioxygen-bridged CuII and MnIII Schiff base complexes have been
synthesized and their crystal structures have been determined by X-ray
diffraction analysis. The variable-temperature (2--300 K) magnetic
susceptibilities have been investigated for both complexes.
;
_database_code_depnum_ccdc_archive     'CCDC 1430260'
_chemical_name_systematic
;\
Bis(μ-4-bromo-2-{[(3-oxidopropyl)imino]methyl}phenolato)dicopper(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H20 Br2 Cu2 N2 O4'
_chemical_formula_sum     'C20 H20 Br2 Cu2 N2 O4'
_chemical_formula_iupac     '[Cu2 (C10 H10 Br1 N1 O2)2]'
_chemical_formula_weight     639.28
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
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'
_cell_length_a     9.0043(2)
_cell_length_b     10.2212(2)
_cell_length_c     22.7814(5)
_cell_angle_alpha     90.00
_cell_angle_beta     92.0850(10)
_cell_angle_gamma     90.00
_cell_volume     2095.29(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9935
_cell_measurement_theta_min     2.40
_cell_measurement_theta_max     27.56
_cell_measurement_temperature     100(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'green'
_exptl_crystal_size_max     0.45
_exptl_crystal_size_mid     0.34
_exptl_crystal_size_min     0.21
_exptl_crystal_density_diffrn     2.027
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1256
_exptl_absorpt_coefficient_mu     5.874
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_absorpt_correction_T_min     0.120
_exptl_absorpt_correction_T_max     0.324
_exptl_special_details     ?
_diffrn_ambient_temperature     100(2)
_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     'Bruker APEXII CCD area-detector'
_diffrn_measurement_method     'phi and omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     35997
_diffrn_reflns_av_R_equivalents     0.0230
_diffrn_reflns_av_sigmaI/netI     0.0135
_diffrn_reflns_theta_min     1.79
_diffrn_reflns_theta_max     27.56
_diffrn_reflns_theta_full     27.56
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -29
_diffrn_reflns_limit_l_max     29
_diffrn_standards_number     ?
_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     4843
_reflns_number_gt     4450
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0221
_refine_ls_R_factor_gt     0.0191
_refine_ls_wR_factor_gt     0.0500
_refine_ls_wR_factor_ref     0.0515
_refine_ls_goodness_of_fit_ref     1.028
_refine_ls_restrained_S_all     1.028
_refine_ls_number_reflns     4843
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0286P)²+1.5617P] 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     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.786
_refine_diff_density_min     -0.316
_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'
    'Cu' 'Cu' 0.3201 1.2651
                         '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'
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_cell_refinement
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Br Br1 0.16334(2) 0.336543(19) 0.030007(8) 0.02506(6) Uani d . 1 1 . .
    Br Br2 0.04394(2) 0.88982(2) 0.762701(9) 0.02814(6) Uani d . 1 1 . .
    Cu Cu1 0.05380(2) 0.63650(2) 0.460192(9) 0.01638(6) Uani d . 1 1 . .
    Cu Cu2 0.12915(2) 0.52892(2) 0.341273(9) 0.01537(6) Uani d . 1 1 . .
    O O2 0.18938(14) 0.51891(13) 0.42273(5) 0.0190(3) Uani d . 1 1 . .
    O O1 0.00727(14) 0.65831(12) 0.37766(5) 0.0181(3) Uani d . 1 1 . .
    C C10 -0.1159(2) 0.7236(2) 0.35059(8) 0.0229(4) Uani d . 1 1 . .
    H H10A -0.1576 0.6695 0.3179 0.027 Uiso calc R 1 1 . .
    H H10B -0.0827 0.8078 0.3340 0.027 Uiso calc R 1 1 . .
    C C15 0.18423(19) 0.41592(17) 0.21023(8) 0.0173(3) Uani d . 1 1 . .
    C C14 0.2771(2) 0.36885(18) 0.25848(8) 0.0188(4) Uani d . 1 1 . .
    H H14 0.3516 0.3071 0.2494 0.023 Uiso calc R 1 1 . .
    O O3 0.12733(14) 0.59354(13) 0.53749(6) 0.0192(3) Uani d . 1 1 . .
    N N2 0.26911(17) 0.40224(15) 0.31282(7) 0.0176(3) Uani d . 1 1 . .
    C C3 -0.0041(2) 0.83912(18) 0.64133(9) 0.0218(4) Uani d . 1 1 . .
    H H3 -0.0679 0.9130 0.6428 0.026 Uiso calc R 1 1 . .
    C C2 0.0119(2) 0.77242(18) 0.58767(8) 0.0191(4) Uani d . 1 1 . .
    N N1 -0.07829(18) 0.77575(16) 0.48557(7) 0.0214(3) Uani d . 1 1 . .
    C C20 0.06881(19) 0.50932(17) 0.21698(8) 0.0170(3) Uani d . 1 1 . .
    C C17 0.1268(2) 0.40594(18) 0.10609(8) 0.0189(4) Uani d . 1 1 . .
    C C4 0.0713(2) 0.79846(18) 0.69122(8) 0.0203(4) Uani d . 1 1 . .
    C C18 0.0111(2) 0.49481(18) 0.11173(8) 0.0190(4) Uani d . 1 1 . .
    H H18 -0.0466 0.5218 0.0781 0.023 Uiso calc R 1 1 . .
    C C5 0.1644(2) 0.68899(18) 0.69030(8) 0.0198(4) Uani d . 1 1 . .
    H H5 0.2158 0.6608 0.7252 0.024 Uiso calc R 1 1 . .
    C C19 -0.0192(2) 0.54332(18) 0.16634(8) 0.0195(4) Uani d . 1 1 . .
    H H19 -0.1011 0.6010 0.1702 0.023 Uiso calc R 1 1 . .
    C C13 0.3784(2) 0.34272(19) 0.35488(8) 0.0228(4) Uani d . 1 1 . .
    H H13A 0.4639 0.3097 0.3331 0.027 Uiso calc R 1 1 . .
    H H13B 0.3319 0.2671 0.3742 0.027 Uiso calc R 1 1 . .
    C C16 0.2120(2) 0.36551(18) 0.15371(8) 0.0188(4) Uani d . 1 1 . .
    H H16 0.2896 0.3039 0.1489 0.023 Uiso calc R 1 1 . .
    C C7 0.10711(19) 0.66146(17) 0.58503(8) 0.0169(3) Uani d . 1 1 . .
    C C9 -0.2356(2) 0.7493(2) 0.39461(9) 0.0288(4) Uani d . 1 1 . .
    H H9A -0.3234 0.7883 0.3739 0.035 Uiso calc R 1 1 . .
    H H9B -0.2666 0.6650 0.4118 0.035 Uiso calc R 1 1 . .
    C C1 -0.0771(2) 0.81953(19) 0.53844(9) 0.0225(4) Uani d . 1 1 . .
    H H1 -0.1419 0.8906 0.5458 0.027 Uiso calc R 1 1 . .
    C C12 0.4345(2) 0.4389(2) 0.40165(8) 0.0220(4) Uani d . 1 1 . .
    H H12A 0.5262 0.4035 0.4210 0.026 Uiso calc R 1 1 . .
    H H12B 0.4605 0.5223 0.3824 0.026 Uiso calc R 1 1 . .
    C C6 0.1810(2) 0.62245(18) 0.63841(8) 0.0188(4) Uani d . 1 1 . .
    H H6 0.2439 0.5479 0.6383 0.023 Uiso calc R 1 1 . .
    C C11 0.3221(2) 0.46629(19) 0.44810(8) 0.0202(4) Uani d . 1 1 . .
    H H11A 0.2995 0.3841 0.4689 0.024 Uiso calc R 1 1 . .
    H H11B 0.3651 0.5288 0.4772 0.024 Uiso calc R 1 1 . .
    C C8 -0.1833(3) 0.8396(2) 0.44329(9) 0.0308(5) Uani d . 1 1 . .
    H H8A -0.1344 0.9166 0.4260 0.037 Uiso calc R 1 1 . .
    H H8B -0.2705 0.8711 0.4645 0.037 Uiso calc R 1 1 . .
    O O4 0.04083(14) 0.56615(13) 0.26658(6) 0.0204(3) Uani d . 1 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
    Br1 C17 . 1.9124(18) ?
    Br2 C4 . 1.9010(18) ?
    Cu1 O1 . 1.9244(13) y
    Cu1 O2 . 1.9338(12) y
    Cu1 O3 . 1.9098(13) y
    Cu1 N1 . 1.9556(16) y
    Cu2 O1 . 1.9253(12) y
    Cu2 O2 . 1.9170(13) y
    Cu2 O4 . 1.8905(13) y
    Cu2 N2 . 1.9350(15) y
    O2 C11 . 1.415(2) ?
    O1 C10 . 1.416(2) ?
    C10 C9 . 1.521(3) ?
    C10 H10A . 0.9900 ?
    C10 H10B . 0.9900 ?
    C15 C16 . 1.418(3) ?
    C15 C20 . 1.424(2) ?
    C15 C14 . 1.439(3) ?
    C14 N2 . 1.289(2) ?
    C14 H14 . 0.9500 ?
    O3 C7 . 1.305(2) ?
    N2 C13 . 1.479(2) ?
    C3 C4 . 1.367(3) ?
    C3 C2 . 1.412(3) ?
    C3 H3 . 0.9500 ?
    C2 C7 . 1.424(2) ?
    C2 C1 . 1.438(3) ?
    N1 C1 . 1.285(2) ?
    N1 C8 . 1.477(2) ?
    C20 O4 . 1.303(2) ?
    C20 C19 . 1.419(3) ?
    C17 C16 . 1.370(3) ?
    C17 C18 . 1.392(3) ?
    C4 C5 . 1.399(3) ?
    C18 C19 . 1.376(3) ?
    C18 H18 . 0.9500 ?
    C5 C6 . 1.377(3) ?
    C5 H5 . 0.9500 ?
    C19 H19 . 0.9500 ?
    C13 C12 . 1.522(3) ?
    C13 H13A . 0.9900 ?
    C13 H13B . 0.9900 ?
    C16 H16 . 0.9500 ?
    C7 C6 . 1.422(3) ?
    C9 C8 . 1.505(3) ?
    C9 H9A . 0.9900 ?
    C9 H9B . 0.9900 ?
    C1 H1 . 0.9500 ?
    C12 C11 . 1.516(2) ?
    C12 H12A . 0.9900 ?
    C12 H12B . 0.9900 ?
    C6 H6 . 0.9500 ?
    C11 H11A . 0.9900 ?
    C11 H11B . 0.9900 ?
    C8 H8A . 0.9900 ?
    C8 H8B . 0.9900 ?
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
    O1 Cu1 O2 . . 76.07(5) y
    O1 Cu1 N1 . . 95.25(6) y
    O1 Cu2 N2 . . 172.86(6) y
    O2 Cu2 O1 . . 76.44(5) y
    O2 Cu1 N1 . . 169.53(6) y
    O2 Cu2 N2 . . 97.11(6) y
    O3 Cu1 O1 . . 169.55(5) y
    O3 Cu1 O2 . . 93.48(5) y
    O3 Cu1 N1 . . 95.10(6) y
    O4 Cu2 O1 . . 91.24(5) y
    O4 Cu2 O2 . . 167.67(5) y
    O4 Cu2 N2 . . 95.22(6) y
    C11 O2 Cu2 . . 128.37(11) ?
    C11 O2 Cu1 . . 126.41(11) ?
    C10 O1 Cu1 . . 128.26(11) ?
    C10 O1 Cu2 . . 125.87(11) ?
    Cu1 O1 Cu2 . . 103.52(6) y
    Cu2 O2 Cu1 . . 103.48(6) y
    O1 C10 C9 . . 110.88(15) ?
    O1 C10 H10A . . 109.5 ?
    C9 C10 H10A . . 109.5 ?
    O1 C10 H10B . . 109.5 ?
    C9 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 108.1 ?
    C16 C15 C20 . . 119.71(16) ?
    C16 C15 C14 . . 117.08(16) ?
    C20 C15 C14 . . 123.21(17) ?
    N2 C14 C15 . . 126.44(17) ?
    N2 C14 H14 . . 116.8 ?
    C15 C14 H14 . . 116.8 ?
    C7 O3 Cu1 . . 126.08(11) ?
    C14 N2 C13 . . 117.01(15) ?
    C14 N2 Cu2 . . 123.97(13) ?
    C13 N2 Cu2 . . 118.97(12) ?
    C4 C3 C2 . . 120.64(17) ?
    C4 C3 H3 . . 119.7 ?
    C2 C3 H3 . . 119.7 ?
    C3 C2 C7 . . 120.12(17) ?
    C3 C2 C1 . . 116.24(17) ?
    C7 C2 C1 . . 123.58(17) ?
    C1 N1 C8 . . 116.17(16) ?
    C1 N1 Cu1 . . 123.12(13) ?
    C8 N1 Cu1 . . 120.69(13) ?
    O4 C20 C19 . . 118.42(16) ?
    O4 C20 C15 . . 123.88(16) ?
    C19 C20 C15 . . 117.70(16) ?
    C16 C17 C18 . . 121.57(17) ?
    C16 C17 Br1 . . 119.73(14) ?
    C18 C17 Br1 . . 118.68(14) ?
    C3 C4 C5 . . 120.71(17) ?
    C3 C4 Br2 . . 119.12(14) ?
    C5 C4 Br2 . . 120.15(14) ?
    C19 C18 C17 . . 119.51(17) ?
    C19 C18 H18 . . 120.2 ?
    C17 C18 H18 . . 120.2 ?
    C6 C5 C4 . . 119.44(17) ?
    C6 C5 H5 . . 120.3 ?
    C4 C5 H5 . . 120.3 ?
    C18 C19 C20 . . 121.57(17) ?
    C18 C19 H19 . . 119.2 ?
    C20 C19 H19 . . 119.2 ?
    N2 C13 C12 . . 112.54(15) ?
    N2 C13 H13A . . 109.1 ?
    C12 C13 H13A . . 109.1 ?
    N2 C13 H13B . . 109.1 ?
    C12 C13 H13B . . 109.1 ?
    H13A C13 H13B . . 107.8 ?
    C17 C16 C15 . . 119.82(17) ?
    C17 C16 H16 . . 120.1 ?
    C15 C16 H16 . . 120.1 ?
    O3 C7 C6 . . 119.06(16) ?
    O3 C7 C2 . . 124.14(17) ?
    C6 C7 C2 . . 116.79(16) ?
    C8 C9 C10 . . 112.41(19) ?
    C8 C9 H9A . . 109.1 ?
    C10 C9 H9A . . 109.1 ?
    C8 C9 H9B . . 109.1 ?
    C10 C9 H9B . . 109.1 ?
    H9A C9 H9B . . 107.9 ?
    N1 C1 C2 . . 126.88(17) ?
    N1 C1 H1 . . 116.6 ?
    C2 C1 H1 . . 116.6 ?
    C11 C12 C13 . . 113.27(16) ?
    C11 C12 H12A . . 108.9 ?
    C13 C12 H12A . . 108.9 ?
    C11 C12 H12B . . 108.9 ?
    C13 C12 H12B . . 108.9 ?
    H12A C12 H12B . . 107.7 ?
    C5 C6 C7 . . 122.29(17) ?
    C5 C6 H6 . . 118.9 ?
    C7 C6 H6 . . 118.9 ?
    O2 C11 C12 . . 111.11(15) ?
    O2 C11 H11A . . 109.4 ?
    C12 C11 H11A . . 109.4 ?
    O2 C11 H11B . . 109.4 ?
    C12 C11 H11B . . 109.4 ?
    H11A C11 H11B . . 108.0 ?
    N1 C8 C9 . . 112.67(17) ?
    N1 C8 H8A . . 109.1 ?
    C9 C8 H8A . . 109.1 ?
    N1 C8 H8B . . 109.1 ?
    C9 C8 H8B . . 109.1 ?
    H8A C8 H8B . . 107.8 ?
    C20 O4 Cu2 . . 127.04(12) ?
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
    C16 H16 O1 2_545 0.95 2.45 3.394(2) 172 no
    C10 H10A O4 . 0.99 2.41 2.905(2) 110 no
data_2
_audit_creation_method     'SHELXL-2014/7'
_database_code_depnum_ccdc_archive     'CCDC 1430267'
_chemical_name_systematic
;\
Bis(diaqua{4,4'-dichloro-2,2'-[(1,1-dimethylethane-1,2-diyl)\
bis(nitrilomethanylylidene)]diphenolato}manganese(III))
bis{μ-4,4'-dichloro-2,2'-[(1,1-dimethylethane-1,2-diyl)\
bis(nitrilomethanylylidene)]diphenolato}bis[aquamanganese(III)]
tetrakis(perchlorate) ethanol disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'C76 H88 Cl12 Mn4 N8 O32'
_chemical_formula_iupac
;
[Mn (C18 H16 Cl2 N2 O2) (H2 O)2]2
[Mn2 (C18 H16 Cl2 N2 O2)2 (H2 O)2] (Cl O4)4, 2C2 H6 O
;
_chemical_formula_weight     2270.70
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/n'
_space_group_name_Hall     '-P 2yn'
loop_
    _space_group_symop_operation_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'
_cell_length_a     14.126(3)
_cell_length_b     19.394(4)
_cell_length_c     17.020(3)
_cell_angle_alpha     90
_cell_angle_beta     91.66(3)
_cell_angle_gamma     90
_cell_volume     4660.9(16)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     18864
_cell_measurement_theta_min     1.20
_cell_measurement_theta_max     26.11
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'prismatic stick'
_exptl_crystal_colour     brown
_exptl_crystal_size_max     0.710
_exptl_crystal_size_mid     0.140
_exptl_crystal_size_min     0.080
_exptl_crystal_density_diffrn     1.618
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     2320
_exptl_absorpt_coefficient_mu     0.959
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_shelx_estimated_absorpt_T_min     0.549
_shelx_estimated_absorpt_T_max     0.927
_exptl_absorpt_correction_T_min     0.5509
_exptl_absorpt_correction_T_max     0.9276
_diffrn_ambient_temperature     293(2)
_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     'Bruker APEXII CCD area-detector'
_diffrn_measurement_method     'phi and omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     25449
_diffrn_reflns_av_R_equivalents     0.1113
_diffrn_reflns_theta_min     1.592
_diffrn_reflns_theta_max     25.663
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -23
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_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     8761
_reflns_number_gt     3921
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1820
_refine_ls_R_factor_gt     0.0813
_refine_ls_wR_factor_gt     0.1547
_refine_ls_wR_factor_ref     0.1877
_refine_ls_goodness_of_fit_ref     1.024
_refine_ls_restrained_S_all     1.027
_refine_ls_number_reflns     8761
_refine_ls_number_parameters     779
_refine_ls_number_restraints     718
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0642P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.322
_refine_diff_density_min     -0.329
_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'
    'Cl' 'Cl' 0.1484 0.1585
                         '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
;
APEX2 (Bruker, 2007)
;
_computing_cell_refinement
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Mn Mn1 0.60282(7) 0.04061(6) 0.51427(6) 0.0537(3) Uani d 1 . .
    Mn Mn2 0.89784(8) 0.88349(6) 0.49822(6) 0.0573(3) Uani d 1 . .
    N N1 0.6210(4) 0.1205(3) 0.5853(3) 0.0554(15) Uani d 1 . .
    N N2 0.5566(4) 0.1123(3) 0.4421(3) 0.0544(14) Uani d 1 . .
    N N3 0.9319(5) 0.8134(3) 0.5778(4) 0.0728(18) Uani d 1 . .
    N N4 0.9094(4) 0.8030(3) 0.4291(4) 0.0683(17) Uani d 1 . .
    O O1 0.6483(3) -0.0228(3) 0.5874(3) 0.0620(13) Uani d 1 . .
    O O2 0.5589(3) -0.0286(2) 0.4436(2) 0.0564(12) Uani d 1 . .
    O O3 0.7418(3) 0.0460(3) 0.4567(3) 0.0683(14) Uani d 1 . .
    H H3B 0.755(5) 0.0692(17) 0.417(2) 0.102 Uiso d 1 . .
    H H3A 0.772(4) 0.0089(15) 0.453(3) 0.102 Uiso d 1 . .
    O O4 0.8916(4) 0.9561(3) 0.5711(3) 0.0753(15) Uani d 1 . .
    O O5 0.8670(4) 0.9427(3) 0.4144(3) 0.0710(14) Uani d 1 . .
    Cl Cl1 0.7021(2) 0.0044(2) 0.92858(14) 0.1476(13) Uani d 1 . .
    Cl Cl2 0.5916(2) -0.01498(18) 0.10161(13) 0.1290(11) Uani d 1 . .
    Cl Cl3 0.9666(2) 0.95883(17) 0.91094(14) 0.1278(10) Uani d 1 . .
    Cl Cl4 0.8513(3) 0.89463(17) 0.07437(14) 0.1330(11) Uani d 1 . .
    C C1 0.6425(5) 0.1150(4) 0.6607(4) 0.0608(19) Uani d 1 . .
    H H1 0.6471 0.1553 0.6901 0.073 Uiso calc 1 . .
    C C2 0.6592(5) 0.0512(5) 0.7002(4) 0.064(2) Uani d 1 . .
    C C3 0.6723(5) 0.0560(5) 0.7836(5) 0.079(3) Uani d 1 . .
    H H3 0.6698 0.0987 0.8082 0.095 Uiso calc 1 . .
    C C4 0.6885(6) -0.0018(7) 0.8268(5) 0.089(3) Uani d 1 . .
    C C5 0.6947(6) -0.0660(6) 0.7912(5) 0.089(3) Uani d 1 . .
    H H5 0.7070 -0.1051 0.8214 0.107 Uiso calc 1 . .
    C C6 0.6824(5) -0.0717(5) 0.7102(4) 0.069(2) Uani d 1 . .
    H H6 0.6871 -0.1145 0.6861 0.083 Uiso calc 1 . .
    C C7 0.6633(5) -0.0137(4) 0.6655(4) 0.0578(19) Uani d 1 . .
    C C8 0.5453(5) 0.1045(4) 0.3657(5) 0.063(2) Uani d 1 . .
    H H8 0.5255 0.1421 0.3356 0.076 Uiso calc 1 . .
    C C9 0.5622(5) 0.0405(5) 0.3272(4) 0.061(2) Uani d 1 . .
    C C10 0.5680(5) 0.0420(5) 0.2442(4) 0.072(2) Uani d 1 . .
    H H10 0.5596 0.0835 0.2174 0.086 Uiso calc 1 . .
    C C11 0.5859(6) -0.0175(6) 0.2032(4) 0.078(3) Uani d 1 . .
    C C12 0.6013(6) -0.0784(6) 0.2415(5) 0.081(3) Uani d 1 . .
    H H12 0.6173 -0.1176 0.2133 0.097 Uiso calc 1 . .
    C C13 0.5932(5) -0.0822(4) 0.3235(4) 0.066(2) Uani d 1 . .
    H H13 0.6010 -0.1240 0.3496 0.080 Uiso calc 1 . .
    C C14 0.5734(5) -0.0228(4) 0.3648(4) 0.0542(18) Uani d 1 . .
    C C15 0.5358(5) 0.1777(4) 0.4807(4) 0.0605(19) Uani d 1 . .
    H H15A 0.4725 0.1764 0.5012 0.073 Uiso calc 1 . .
    H H15B 0.5387 0.2151 0.4430 0.073 Uiso calc 1 . .
    C C16 0.6089(5) 0.1897(4) 0.5482(4) 0.0573(18) Uani d 1 . .
    C C17 0.5733(6) 0.2450(4) 0.6022(5) 0.078(2) Uani d 1 . .
    H H17A 0.5529 0.2842 0.5717 0.117 Uiso calc 1 . .
    H H17B 0.6233 0.2586 0.6384 0.117 Uiso calc 1 . .
    H H17C 0.5210 0.2275 0.6310 0.117 Uiso calc 1 . .
    C C18 0.7046(6) 0.2116(4) 0.5155(5) 0.081(2) Uani d 1 . .
    H H18A 0.7306 0.1741 0.4861 0.122 Uiso calc 1 . .
    H H18B 0.7474 0.2234 0.5582 0.122 Uiso calc 1 . .
    H H18C 0.6956 0.2508 0.4817 0.122 Uiso calc 1 . .
    C C19 0.9467(6) 0.8288(5) 0.6502(6) 0.085(3) Uani d 1 . .
    H H19 0.9660 0.7923 0.6822 0.102 Uiso calc 1 . .
    C C20 0.9381(5) 0.8937(4) 0.6894(4) 0.0619(19) Uani d 1 . .
    C C21 0.9570(6) 0.8962(5) 0.7706(5) 0.078(2) Uani d 1 . .
    H H21 0.9776 0.8571 0.7979 0.093 Uiso calc 1 . .
    C C22 0.9443(6) 0.9570(6) 0.8087(5) 0.080(2) Uani d 1 . .
    C C23 0.9168(6) 1.0155(5) 0.7722(5) 0.077(2) Uani d 1 . .
    H H23 0.9090 1.0558 0.8009 0.093 Uiso calc 1 . .
    C C24 0.9004(5) 1.0152(4) 0.6922(5) 0.068(2) Uani d 1 . .
    H H24 0.8829 1.0557 0.6666 0.081 Uiso calc 1 . .
    C C25 0.9100(5) 0.9539(4) 0.6487(5) 0.066(2) Uani d 1 . .
    C C26 0.9036(6) 0.8048(4) 0.3523(5) 0.079(2) Uani d 1 . .
    H H26 0.9134 0.7637 0.3256 0.095 Uiso calc 1 . .
    C C27 0.8833(5) 0.8646(4) 0.3064(4) 0.063(2) Uani d 1 . .
    C C28 0.8799(6) 0.8537(5) 0.2259(5) 0.082(2) Uani d 1 . .
    H H28 0.8930 0.8103 0.2056 0.098 Uiso calc 1 . .
    C C29 0.8570(6) 0.9075(5) 0.1761(4) 0.079(3) Uani d 1 . .
    C C30 0.8389(6) 0.9718(5) 0.2052(5) 0.078(2) Uani d 1 . .
    H H30 0.8238 1.0076 0.1708 0.093 Uiso calc 1 . .
    C C31 0.8429(5) 0.9838(5) 0.2848(5) 0.071(2) Uani d 1 . .
    H H31 0.8311 1.0277 0.3041 0.085 Uiso calc 1 . .
    C C32 0.8650(5) 0.9291(4) 0.3374(4) 0.0573(19) Uani d 1 . .
    C C33A 0.9614(12) 0.7450(6) 0.5419(9) 0.060(4) Uani d 0.488(13) A 1
    C C36A 0.9347(13) 0.6860(9) 0.5960(9) 0.084(6) Uani d 0.488(13) A 1
    H H36A 0.8755 0.6963 0.6197 0.126 Uiso calc 0.488(13) A 1
    H H36B 0.9830 0.6804 0.6363 0.126 Uiso calc 0.488(13) A 1
    H H36C 0.9286 0.6442 0.5660 0.126 Uiso calc 0.488(13) A 1
    C C35A 1.0655(14) 0.7374(18) 0.5234(15) 0.093(8) Uani d 0.488(13) A 1
    H H35A 1.1033 0.7428 0.5708 0.139 Uiso calc 0.488(13) A 1
    H H35B 1.0827 0.7720 0.4861 0.139 Uiso calc 0.488(13) A 1
    H H35C 1.0762 0.6925 0.5016 0.139 Uiso calc 0.488(13) A 1
    C C34A 0.9011(14) 0.7356(6) 0.4662(10) 0.064(5) Uani d 0.488(13) A 1
    H H34A 0.9264 0.6995 0.4335 0.077 Uiso calc 0.488(13) A 1
    H H34B 0.8359 0.7250 0.4776 0.077 Uiso calc 0.488(13) A 1
    C C33B 0.9521(14) 0.7372(8) 0.4771(11) 0.065(5) Uani d 0.512(13) A 2
    C C36B 0.9160(14) 0.6722(9) 0.4363(10) 0.100(7) Uani d 0.512(13) A 2
    H H36D 0.9236 0.6336 0.4712 0.149 Uiso calc 0.512(13) A 2
    H H36E 0.9514 0.6643 0.3898 0.149 Uiso calc 0.512(13) A 2
    H H36F 0.8502 0.6777 0.4220 0.149 Uiso calc 0.512(13) A 2
    C C35B 1.0608(14) 0.7392(15) 0.4857(12) 0.072(6) Uani d 0.512(13) A 2
    H H35D 1.0876 0.7427 0.4346 0.109 Uiso calc 0.512(13) A 2
    H H35E 1.0831 0.6979 0.5111 0.109 Uiso calc 0.512(13) A 2
    H H35F 1.0797 0.7785 0.5167 0.109 Uiso calc 0.512(13) A 2
    C C34B 0.9085(14) 0.7424(9) 0.5602(10) 0.071(5) Uani d 0.512(13) A 2
    H H34C 0.8406 0.7347 0.5583 0.085 Uiso calc 0.512(13) A 2
    H H34D 0.9384 0.7108 0.5974 0.085 Uiso calc 0.512(13) A 2
    Cl Cl6A 0.6513(16) 0.7253(10) 0.7491(12) 0.128(7) Uani d 0.43(3) B 3
    O O12A 0.7325(16) 0.7630(15) 0.7680(17) 0.131(10) Uani d 0.43(3) B 3
    O O13A 0.5802(14) 0.7682(11) 0.717(2) 0.137(9) Uani d 0.43(3) B 3
    O O14A 0.619(2) 0.6869(15) 0.8136(15) 0.132(10) Uani d 0.43(3) B 3
    O O15A 0.672(3) 0.6743(12) 0.6892(16) 0.205(12) Uani d 0.43(3) B 3
    Cl Cl6B 0.6451(12) 0.7348(8) 0.7472(10) 0.123(5) Uani d 0.57(3) B 4
    O O12B 0.5857(15) 0.7835(10) 0.7791(17) 0.161(8) Uani d 0.57(3) B 4
    O O13B 0.599(2) 0.7030(18) 0.6827(12) 0.221(11) Uani d 0.57(3) B 4
    O O14B 0.7364(14) 0.7549(14) 0.7297(17) 0.146(8) Uani d 0.57(3) B 4
    O O15B 0.652(2) 0.6748(13) 0.8005(17) 0.157(9) Uani d 0.57(3) B 4
    Cl Cl5A 0.2133(8) 0.8144(6) 0.7192(7) 0.097(3) Uani d 0.75(2) C 5
    O O8A 0.3081(9) 0.8034(11) 0.7021(11) 0.156(7) Uani d 0.75(2) C 5
    O O9A 0.2064(12) 0.8563(7) 0.7876(6) 0.143(6) Uani d 0.75(2) C 5
    O O10A 0.1693(14) 0.8528(9) 0.6537(9) 0.102(6) Uani d 0.75(2) C 5
    O O11A 0.1630(9) 0.7540(6) 0.7290(10) 0.146(6) Uani d 0.75(2) C 5
    Cl Cl5B 0.208(2) 0.8058(18) 0.7032(18) 0.093(7) Uani d 0.25(2) C 6
    O O8B 0.150(3) 0.813(3) 0.768(2) 0.148(14) Uani d 0.25(2) C 6
    O O9B 0.189(3) 0.7412(15) 0.667(3) 0.148(14) Uani d 0.25(2) C 6
    O O10B 0.304(3) 0.809(3) 0.735(3) 0.129(15) Uani d 0.25(2) C 6
    O O11B 0.192(4) 0.856(2) 0.646(2) 0.081(13) Uani d 0.25(2) C 6
    O O16A 0.6738(16) 0.7300(11) 0.5408(14) 0.167(9) Uani d 0.454(12) D 7
    H H16A 0.6857 0.7278 0.5882 0.250 Uiso calc 0.454(12) D 7
    C C38A 0.682(4) 0.6168(15) 0.485(3) 0.262(18) Uani d 0.454(12) D 7
    H H38A 0.7014 0.5857 0.5260 0.392 Uiso calc 0.454(12) D 7
    H H38B 0.7371 0.6377 0.4628 0.392 Uiso calc 0.454(12) D 7
    H H38C 0.6477 0.5919 0.4444 0.392 Uiso calc 0.454(12) D 7
    C C37A 0.621(2) 0.6706(19) 0.517(3) 0.243(17) Uani d 0.454(12) D 7
    H H37A 0.5742 0.6839 0.4769 0.292 Uiso calc 0.454(12) D 7
    H H37B 0.5884 0.6523 0.5612 0.292 Uiso calc 0.454(12) D 7
    O O16B 0.6680(9) 0.7576(8) 0.4231(9) 0.136(6) Uani d 0.546(12) D 8
    H H16B 0.6744 0.7651 0.3761 0.204 Uiso calc 0.546(12) D 8
    C C38B 0.640(3) 0.6679(13) 0.5170(17) 0.194(13) Uani d 0.546(12) D 8
    H H38D 0.6316 0.6189 0.5211 0.291 Uiso calc 0.546(12) D 8
    H H38E 0.6940 0.6818 0.5487 0.291 Uiso calc 0.546(12) D 8
    H H38F 0.5845 0.6909 0.5350 0.291 Uiso calc 0.546(12) D 8
    C C37B 0.655(3) 0.6863(10) 0.4352(16) 0.279(15) Uani d 0.546(12) D 8
    H H37C 0.7101 0.6618 0.4171 0.335 Uiso calc 0.546(12) D 8
    H H37D 0.6007 0.6710 0.4035 0.335 Uiso calc 0.546(12) D 8
    O O6 1.0535(4) 0.9097(3) 0.4871(4) 0.113(2) Uani d 1 . .
    H H6A 1.1061(16) 0.916(3) 0.5101(19) 0.169 Uiso d 1 . .
    H H6B 1.052(3) 0.9369(16) 0.4487(15) 0.169 Uiso d 1 . .
    O O7 0.7432(4) 0.8624(3) 0.5121(4) 0.0834(16) Uani d 1 . .
    H H7A 0.728(6) 0.8232(16) 0.528(5) 0.125 Uiso d 1 . .
    H H7B 0.710(6) 0.891(3) 0.536(5) 0.125 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 O1 . 1.851(5) y
    Mn1 O2 . 1.895(5) y
    Mn1 N1 . 1.977(6) y
    Mn1 N2 . 1.955(6) y
    Mn1 O3 . 2.221(5) y
    Mn1 O2 3_656 2.425(4) y
    Mn2 O4 . 1.880(5) y
    Mn2 O5 . 1.873(5) y
    Mn2 N3 . 1.969(6) y
    Mn2 N4 . 1.964(6) y
    Mn2 O6 . 2.270(6) y
    Mn2 O7 . 2.241(5) y
    N1 C1 . 1.314(8) ?
    N1 C16 . 1.491(9) ?
    N2 C8 . 1.313(8) ?
    N2 C15 . 1.462(8) ?
    N3 C19 . 1.279(10) ?
    N3 C34B . 1.445(18) ?
    N3 C33A . 1.522(9) ?
    N4 C26 . 1.307(9) ?
    N4 C34A . 1.458(9) ?
    N4 C33B . 1.624(19) ?
    O1 C7 . 1.352(8) ?
    O2 C14 . 1.367(7) ?
    O2 Mn1 3_656 2.425(4) ?
    O3 H3B . 0.840(10) ?
    O3 H3A . 0.838(10) ?
    O4 C25 . 1.338(9) ?
    O5 C32 . 1.336(8) ?
    Cl1 C4 . 1.742(9) ?
    Cl2 C11 . 1.733(8) ?
    Cl3 C22 . 1.760(8) ?
    Cl4 C29 . 1.749(8) ?
    C1 C2 . 1.424(10) ?
    C1 H1 . 0.9300 ?
    C2 C7 . 1.393(10) ?
    C2 C3 . 1.428(10) ?
    C3 C4 . 1.357(13) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.388(13) ?
    C5 C6 . 1.388(11) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.380(10) ?
    C6 H6 . 0.9300 ?
    C8 C9 . 1.427(10) ?
    C8 H8 . 0.9300 ?
    C9 C14 . 1.390(10) ?
    C9 C10 . 1.418(9) ?
    C10 C11 . 1.377(12) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.364(12) ?
    C12 C13 . 1.406(10) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.382(10) ?
    C13 H13 . 0.9300 ?
    C15 C16 . 1.541(10) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 C17 . 1.509(9) ?
    C16 C18 . 1.536(10) ?
    C17 H17A . 0.9600 ?
    C17 H17B . 0.9600 ?
    C17 H17C . 0.9600 ?
    C18 H18A . 0.9600 ?
    C18 H18B . 0.9600 ?
    C18 H18C . 0.9600 ?
    C19 C20 . 1.431(11) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.402(10) ?
    C20 C25 . 1.409(10) ?
    C21 C22 . 1.360(12) ?
    C21 H21 . 0.9300 ?
    C22 C23 . 1.345(12) ?
    C23 C24 . 1.374(10) ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.409(10) ?
    C24 H24 . 0.9300 ?
    C26 C27 . 1.423(11) ?
    C26 H26 . 0.9300 ?
    C27 C32 . 1.385(10) ?
    C27 C28 . 1.387(10) ?
    C28 C29 . 1.376(12) ?
    C28 H28 . 0.9300 ?
    C29 C30 . 1.368(12) ?
    C30 C31 . 1.374(10) ?
    C30 H30 . 0.9300 ?
    C31 C32 . 1.418(10) ?
    C31 H31 . 0.9300 ?
    C33A C35A . 1.519(10) ?
    C33A C36A . 1.523(15) ?
    C33A C34A . 1.53(3) ?
    C36A H36A . 0.9600 ?
    C36A H36B . 0.9600 ?
    C36A H36C . 0.9600 ?
    C35A H35A . 0.9600 ?
    C35A H35B . 0.9600 ?
    C35A H35C . 0.9600 ?
    C34A H34A . 0.9700 ?
    C34A H34B . 0.9700 ?
    C33B C36B . 1.520(15) ?
    C33B C35B . 1.54(3) ?
    C33B C34B . 1.56(3) ?
    C36B H36D . 0.9600 ?
    C36B H36E . 0.9600 ?
    C36B H36F . 0.9600 ?
    C35B H35D . 0.9600 ?
    C35B H35E . 0.9600 ?
    C35B H35F . 0.9600 ?
    C34B H34C . 0.9700 ?
    C34B H34D . 0.9700 ?
    Cl6A O12A . 1.390(15) ?
    Cl6A O13A . 1.401(13) ?
    Cl6A O14A . 1.413(16) ?
    Cl6A O15A . 1.456(15) ?
    Cl6B O12B . 1.385(18) ?
    Cl6B O14B . 1.387(19) ?
    Cl6B O13B . 1.403(16) ?
    Cl6B O15B . 1.477(17) ?
    Cl5A O11A . 1.384(11) ?
    Cl5A O8A . 1.395(12) ?
    Cl5A O9A . 1.425(12) ?
    Cl5A O10A . 1.463(11) ?
    Cl5B O11B . 1.40(2) ?
    Cl5B O8B . 1.40(2) ?
    Cl5B O9B . 1.42(2) ?
    Cl5B O10B . 1.46(2) ?
    O16A C37A . 1.422(10) ?
    O16A H16A . 0.8200 ?
    C38A C37A . 1.466(10) ?
    C38A H38A . 0.9600 ?
    C38A H38B . 0.9600 ?
    C38A H38C . 0.9600 ?
    C37A H37A . 0.9700 ?
    C37A H37B . 0.9700 ?
    O16B C37B . 1.412(10) ?
    O16B H16B . 0.8200 ?
    C38B C37B . 1.458(10) ?
    C38B H38D . 0.9600 ?
    C38B H38E . 0.9600 ?
    C38B H38F . 0.9600 ?
    C37B H37C . 0.9700 ?
    C37B H37D . 0.9700 ?
    O6 H6A . 0.8402(12) ?
    O6 H6B . 0.8401(11) ?
    O7 H7A . 0.837(10) ?
    O7 H7B . 0.838(10) ?
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
    O1 Mn1 O2 . . 93.3(2) y
    O1 Mn1 N1 . . 94.2(2) y
    O1 Mn1 N2 . . 176.3(2) y
    O2 Mn1 N1 . . 167.8(2) y
    O2 Mn1 N2 . . 90.4(2) y
    O2 Mn1 O3 . . 91.8(2) y
    O2 Mn1 O2 . 3_656 79.98(18) y
    N1 Mn1 O3 . . 97.6(2) y
    O3 Mn1 O2 . 3_656 170.68(17) y
    Mn1 O2 Mn1 . 3_656 100.02(18) y
    N2 Mn1 N1 . . 82.1(3) ?
    O1 Mn1 O3 . . 92.0(2) ?
    N2 Mn1 O3 . . 88.4(2) ?
    O1 Mn1 O2 . 3_656 92.81(18) ?
    N2 Mn1 O2 . 3_656 87.34(19) ?
    N1 Mn1 O2 . 3_656 90.07(19) ?
    O4 Mn2 N3 . . 94.5(3) y
    O4 Mn2 N4 . . 175.2(3) y
    O4 Mn2 O7 . . 90.2(2) y
    O5 Mn2 N3 . . 173.8(3) y
    O5 Mn2 N4 . . 93.0(2) y
    O5 Mn2 O4 . . 91.7(2) y
    O5 Mn2 O7 . . 89.2(2) y
    N3 Mn2 O6 . . 89.6(3) y
    N4 Mn2 O7 . . 90.9(2) y
    O7 Mn2 O6 . . 177.3(2) y
    N4 Mn2 N3 . . 80.8(3) ?
    N3 Mn2 O7 . . 91.2(3) ?
    O5 Mn2 O6 . . 90.2(2) ?
    O4 Mn2 O6 . . 87.2(3) ?
    N4 Mn2 O6 . . 91.8(3) ?
    C1 N1 C16 . . 120.4(6) ?
    C1 N1 Mn1 . . 123.7(5) ?
    C16 N1 Mn1 . . 115.8(4) ?
    C8 N2 C15 . . 121.6(6) ?
    C8 N2 Mn1 . . 124.7(5) ?
    C15 N2 Mn1 . . 113.7(4) ?
    C19 N3 C34B . . 116.9(9) ?
    C19 N3 C33A . . 123.5(9) ?
    C19 N3 Mn2 . . 122.0(6) ?
    C34B N3 Mn2 . . 117.8(8) ?
    C33A N3 Mn2 . . 112.9(7) ?
    C26 N4 C34A . . 116.9(9) ?
    C26 N4 C33B . . 122.4(8) ?
    C26 N4 Mn2 . . 125.1(6) ?
    C34A N4 Mn2 . . 116.3(8) ?
    C33B N4 Mn2 . . 111.1(7) ?
    C7 O1 Mn1 . . 128.0(5) ?
    C14 O2 Mn1 . . 120.6(4) ?
    C14 O2 Mn1 . 3_656 117.8(4) ?
    Mn1 O3 H3B . . 127(4) ?
    Mn1 O3 H3A . . 116(4) ?
    H3B O3 H3A . . 106.0(13) ?
    C25 O4 Mn2 . . 128.0(5) ?
    C32 O5 Mn2 . . 128.6(5) ?
    N1 C1 C2 . . 124.2(7) ?
    N1 C1 H1 . . 117.9 ?
    C2 C1 H1 . . 117.9 ?
    C7 C2 C1 . . 126.4(6) ?
    C7 C2 C3 . . 118.3(8) ?
    C1 C2 C3 . . 115.4(8) ?
    C4 C3 C2 . . 120.0(9) ?
    C4 C3 H3 . . 120.0 ?
    C2 C3 H3 . . 120.0 ?
    C3 C4 C5 . . 121.1(8) ?
    C3 C4 Cl1 . . 119.6(9) ?
    C5 C4 Cl1 . . 119.3(8) ?
    C6 C5 C4 . . 119.8(8) ?
    C6 C5 H5 . . 120.1 ?
    C4 C5 H5 . . 120.1 ?
    C7 C6 C5 . . 120.0(9) ?
    C7 C6 H6 . . 120.0 ?
    C5 C6 H6 . . 120.0 ?
    O1 C7 C6 . . 117.3(7) ?
    O1 C7 C2 . . 121.8(7) ?
    C6 C7 C2 . . 120.8(7) ?
    N2 C8 C9 . . 122.5(7) ?
    N2 C8 H8 . . 118.7 ?
    C9 C8 H8 . . 118.7 ?
    C14 C9 C10 . . 117.9(8) ?
    C14 C9 C8 . . 125.0(6) ?
    C10 C9 C8 . . 117.0(8) ?
    C11 C10 C9 . . 120.3(9) ?
    C11 C10 H10 . . 119.9 ?
    C9 C10 H10 . . 119.9 ?
    C12 C11 C10 . . 120.9(8) ?
    C12 C11 Cl2 . . 119.3(7) ?
    C10 C11 Cl2 . . 119.8(8) ?
    C11 C12 C13 . . 120.2(8) ?
    C11 C12 H12 . . 119.9 ?
    C13 C12 H12 . . 119.9 ?
    C14 C13 C12 . . 119.0(8) ?
    C14 C13 H13 . . 120.5 ?
    C12 C13 H13 . . 120.5 ?
    O2 C14 C13 . . 117.9(7) ?
    O2 C14 C9 . . 120.4(6) ?
    C13 C14 C9 . . 121.5(7) ?
    N2 C15 C16 . . 109.1(6) ?
    N2 C15 H15A . . 109.9 ?
    C16 C15 H15A . . 109.9 ?
    N2 C15 H15B . . 109.9 ?
    C16 C15 H15B . . 109.9 ?
    H15A C15 H15B . . 108.3 ?
    N1 C16 C17 . . 114.8(6) ?
    N1 C16 C18 . . 108.1(6) ?
    C17 C16 C18 . . 109.7(7) ?
    N1 C16 C15 . . 104.2(6) ?
    C17 C16 C15 . . 109.5(6) ?
    C18 C16 C15 . . 110.4(6) ?
    C16 C17 H17A . . 109.5 ?
    C16 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    C16 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    C16 C18 H18A . . 109.5 ?
    C16 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C16 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    N3 C19 C20 . . 129.9(8) ?
    N3 C19 H19 . . 115.0 ?
    C20 C19 H19 . . 115.0 ?
    C21 C20 C25 . . 120.0(8) ?
    C21 C20 C19 . . 118.3(8) ?
    C25 C20 C19 . . 121.7(7) ?
    C22 C21 C20 . . 118.4(8) ?
    C22 C21 H21 . . 120.8 ?
    C20 C21 H21 . . 120.8 ?
    C23 C22 C21 . . 123.5(8) ?
    C23 C22 Cl3 . . 118.7(8) ?
    C21 C22 Cl3 . . 117.8(8) ?
    C22 C23 C24 . . 119.4(8) ?
    C22 C23 H23 . . 120.3 ?
    C24 C23 H23 . . 120.3 ?
    C23 C24 C25 . . 120.6(8) ?
    C23 C24 H24 . . 119.7 ?
    C25 C24 H24 . . 119.7 ?
    O4 C25 C20 . . 123.7(7) ?
    O4 C25 C24 . . 118.3(7) ?
    C20 C25 C24 . . 118.0(8) ?
    N4 C26 C27 . . 125.2(7) ?
    N4 C26 H26 . . 117.4 ?
    C27 C26 H26 . . 117.4 ?
    C32 C27 C28 . . 120.8(8) ?
    C32 C27 C26 . . 124.3(7) ?
    C28 C27 C26 . . 114.8(8) ?
    C29 C28 C27 . . 119.6(8) ?
    C29 C28 H28 . . 120.2 ?
    C27 C28 H28 . . 120.2 ?
    C30 C29 C28 . . 120.7(7) ?
    C30 C29 Cl4 . . 119.0(7) ?
    C28 C29 Cl4 . . 120.3(8) ?
    C29 C30 C31 . . 120.6(8) ?
    C29 C30 H30 . . 119.7 ?
    C31 C30 H30 . . 119.7 ?
    C30 C31 C32 . . 119.9(8) ?
    C30 C31 H31 . . 120.1 ?
    C32 C31 H31 . . 120.1 ?
    O5 C32 C27 . . 123.6(7) ?
    O5 C32 C31 . . 118.0(7) ?
    C27 C32 C31 . . 118.4(7) ?
    C35A C33A N3 . . 116.5(16) ?
    C35A C33A C36A . . 108.1(16) ?
    N3 C33A C36A . . 109.7(12) ?
    C35A C33A C34A . . 109.3(15) ?
    N3 C33A C34A . . 106.8(11) ?
    C36A C33A C34A . . 106.1(12) ?
    C33A C36A H36A . . 109.5 ?
    C33A C36A H36B . . 109.5 ?
    H36A C36A H36B . . 109.5 ?
    C33A C36A H36C . . 109.5 ?
    H36A C36A H36C . . 109.5 ?
    H36B C36A H36C . . 109.5 ?
    C33A C35A H35A . . 109.5 ?
    C33A C35A H35B . . 109.5 ?
    H35A C35A H35B . . 109.5 ?
    C33A C35A H35C . . 109.5 ?
    H35A C35A H35C . . 109.5 ?
    H35B C35A H35C . . 109.5 ?
    N4 C34A C33A . . 102.0(12) ?
    N4 C34A H34A . . 111.4 ?
    C33A C34A H34A . . 111.4 ?
    N4 C34A H34B . . 111.4 ?
    C33A C34A H34B . . 111.4 ?
    H34A C34A H34B . . 109.2 ?
    C36B C33B C35B . . 112.7(17) ?
    C36B C33B C34B . . 109.4(14) ?
    C35B C33B C34B . . 109.4(16) ?
    C36B C33B N4 . . 107.8(14) ?
    C35B C33B N4 . . 112.5(14) ?
    C34B C33B N4 . . 104.7(14) ?
    C33B C36B H36D . . 109.5 ?
    C33B C36B H36E . . 109.5 ?
    H36D C36B H36E . . 109.5 ?
    C33B C36B H36F . . 109.5 ?
    H36D C36B H36F . . 109.5 ?
    H36E C36B H36F . . 109.5 ?
    C33B C35B H35D . . 109.5 ?
    C33B C35B H35E . . 109.5 ?
    H35D C35B H35E . . 109.5 ?
    C33B C35B H35F . . 109.5 ?
    H35D C35B H35F . . 109.5 ?
    H35E C35B H35F . . 109.5 ?
    N3 C34B C33B . . 98.9(12) ?
    N3 C34B H34C . . 112.0 ?
    C33B C34B H34C . . 112.0 ?
    N3 C34B H34D . . 112.0 ?
    C33B C34B H34D . . 112.0 ?
    H34C C34B H34D . . 109.7 ?
    O12A Cl6A O13A . . 110.8(14) ?
    O12A Cl6A O14A . . 112.2(14) ?
    O13A Cl6A O14A . . 112.0(16) ?
    O12A Cl6A O15A . . 109.9(15) ?
    O13A Cl6A O15A . . 106.6(13) ?
    O14A Cl6A O15A . . 105.1(13) ?
    O12B Cl6B O14B . . 118.0(14) ?
    O12B Cl6B O13B . . 109.4(17) ?
    O14B Cl6B O13B . . 111.7(19) ?
    O12B Cl6B O15B . . 109.0(18) ?
    O14B Cl6B O15B . . 108.0(16) ?
    O13B Cl6B O15B . . 99.0(16) ?
    O11A Cl5A O8A . . 113.2(11) ?
    O11A Cl5A O9A . . 109.7(10) ?
    O8A Cl5A O9A . . 110.3(10) ?
    O11A Cl5A O10A . . 108.4(10) ?
    O8A Cl5A O10A . . 108.0(10) ?
    O9A Cl5A O10A . . 107.1(10) ?
    O11B Cl5B O8B . . 113(3) ?
    O11B Cl5B O9B . . 107(2) ?
    O8B Cl5B O9B . . 110(2) ?
    O11B Cl5B O10B . . 111(3) ?
    O8B Cl5B O10B . . 105(3) ?
    O9B Cl5B O10B . . 111(3) ?
    C37A O16A H16A . . 109.5 ?
    C37A C38A H38A . . 109.5 ?
    C37A C38A H38B . . 109.5 ?
    H38A C38A H38B . . 109.5 ?
    C37A C38A H38C . . 109.5 ?
    H38A C38A H38C . . 109.5 ?
    H38B C38A H38C . . 109.5 ?
    O16A C37A C38A . . 112.2(11) ?
    O16A C37A H37A . . 109.2 ?
    C38A C37A H37A . . 109.2 ?
    O16A C37A H37B . . 109.2 ?
    C38A C37A H37B . . 109.2 ?
    H37A C37A H37B . . 107.9 ?
    C37B O16B H16B . . 109.5 ?
    C37B C38B H38D . . 109.5 ?
    C37B C38B H38E . . 109.5 ?
    H38D C38B H38E . . 109.5 ?
    C37B C38B H38F . . 109.5 ?
    H38D C38B H38F . . 109.5 ?
    H38E C38B H38F . . 109.5 ?
    O16B C37B C38B . . 113.7(11) ?
    O16B C37B H37C . . 108.8 ?
    C38B C37B H37C . . 108.8 ?
    O16B C37B H37D . . 108.8 ?
    C38B C37B H37D . . 108.8 ?
    H37C C37B H37D . . 107.7 ?
    Mn2 O6 H6A . . 147(3) ?
    Mn2 O6 H6B . . 101(3) ?
    H6A O6 H6B . . 105.77(18) ?
    Mn2 O7 H7A . . 118(6) ?
    Mn2 O7 H7B . . 120(6) ?
    H7A O7 H7B . . 106.5(18) ?
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
    O3 H3A O5 1_545 0.84(4) 1.98(5) 2.781(8) 158(5) no
    O3 H3B O10A 3_666 0.84(4) 2.23(5) 3.016(18) 157(4) no
    O6 H6B O4 3_776 0.84(3) 2.25(3) 2.899(8) 134(3) no
    O6 H6A O3 3_766 0.84(3) 2.33(3) 3.139(7) 164(4) no
    O7 H7B O1 1_565 0.84(8) 2.09(7) 2.915(8) 168(7) no
    O7 H7A O16B . 0.84(5) 2.33(8) 2.731(16) 110(7) no
    C24 H24 O15B 2_656 0.93 2.43 3.19(3) 139 no
    C28 H28 O8A 4_675 0.93 2.51 3.23(2) 135 no
    C31 H31 O10A 3_676 0.93 2.43 3.34(2) 169 no
