##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# 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.                                        #
#                                                                            #
##############################################################################
data_I
_database_code_depnum_ccdc_archive 'CCDC 993053'
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_journal_date_recd_electronic     2014-03-14
_journal_date_accepted     2014-03-21
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2014
_journal_volume     70
_journal_issue      4
_journal_page_first     m147
_journal_page_last     m148
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536814006369
_journal_coeditor_code     BR2237
_publ_contact_author_name     'Halyna I. Buvailo'
_publ_contact_author_address
;
Taras Shevchenko National University of Kyiv,
Department of Inorganic Chemistry,
Volodymyrska str. 64/13, 01601 Kyiv, Ukraine
;
_publ_contact_author_email     'galina.goncharuck@mail.ru'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Chloridobis(1,10-phenanthroline-κ²N,N')copper(II)
chlorido(1,10-phenanthroline-κ²N,N')(pyridine-2,6-\
dicarboxylato-κ³O²,N,O⁶)manganate(II) methanol
monosolvate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Buvailo, Halyna I.' ?
;
Taras Shevchenko National University of Kyiv,
Department of Inorganic Chemistry,
Volodymyrska str. 64/13, 01601 Kyiv, Ukraine
;
    'Rusanova, Julia A.' .
;
National Taras Shevchenko University of Kyiv,
Department of Chemistry,
Volodymyrska str. 64, 01033 Kyiv, Ukraine
;
    'Makhankova, Valeriya G.' .
;
Taras Shevchenko National University of Kyiv,
Department of Inorganic Chemistry,
Volodymyrska str. 64/13, 01601 Kyiv, Ukraine
;
    'Kokozay, Vladimir N.' .
;
National Taras Shevchenko University of Kyiv,
Department of Chemistry,
Volodymyrska str. 64, 01033 Kyiv, Ukraine
;
    'Zubatyuk, Roman I.' .
;
Institute for Scintillation Materials,
"Institute for Single Crystals",
National Academy of Sciences of Ukraine,
Lenina ave. 60, Kharkov 61001,
Ukraine
;
_chemical_name_systematic
;\
Chloridobis(1,10-phenanthroline-κ²N,N')copper(II)
chlorido(1,10-phenanthroline-κ²N,N')(pyridine-\
2,6-dicarboxylato-κ³O²,N,O⁶)manganate(II)
methanol monosolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H16 Cl Cu N4 +, C19 H11 Cl Mn N3 O4 -, C H4 O'
_chemical_formula_sum     'C44 H31 Cl2 Cu Mn N7 O5'
_chemical_formula_iupac
              '[Cu Cl (C12 H8 N2)2] [Mn Cl (C7 H3 N O4) Cl (C12 H8 N2)], C H4 O'
_chemical_formula_weight     927.14
_chemical_melting_point     ?
_symmetry_space_group_name_hall     '-P 1'
_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     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.3680(4)
_cell_length_b     12.5332(4)
_cell_length_c     17.2709(6)
_cell_angle_alpha     72.966(3)
_cell_angle_beta     74.709(3)
_cell_angle_gamma     89.262(3)
_cell_volume     2064.78(13)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     6590
_cell_measurement_theta_min     2.4300
_cell_measurement_theta_max     27.1560
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'clear light green'
_exptl_crystal_size_max     0.2543
_exptl_crystal_size_mid     0.1932
_exptl_crystal_size_min     0.1102
_exptl_crystal_density_diffrn     1.491
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     944
_exptl_absorpt_coefficient_mu     1.006
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details     '(Clark & Reid, 1995)'
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_exptl_absorpt_correction_T_min     0.837
_exptl_absorpt_correction_T_max     0.918
_exptl_special_details     ?
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method     'ω and π scans'
_diffrn_detector_area_resol_mean     16.1827
_diffrn_reflns_number     35601
_diffrn_reflns_av_R_equivalents     0.0395
_diffrn_reflns_theta_min     2.041
_diffrn_reflns_theta_max     28.000
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -18
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     24
_refine_special_details     ?
_reflns_number_total     9973
_reflns_number_gt     6764
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0790
_refine_ls_R_factor_gt     0.0489
_refine_ls_wR_factor_gt     0.1277
_refine_ls_wR_factor_ref     0.1398
_refine_ls_goodness_of_fit_ref     1.047
_refine_ls_restrained_S_all     1.047
_refine_ls_number_reflns     9973
_refine_ls_number_parameters     543
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0706P)²+0.2578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.441
_refine_diff_density_min     -0.512
_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'
    'Cu' 'Cu' 0.3201 1.2651
                         '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
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'OLEX2 (Dolomanov et al., 2009)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'publCIF (Westrip, 2010)'
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 0.20341(4) 0.29043(3) 0.50838(3) 0.03953(12) Uani d 1 . .
    Cu Cu1 0.72013(3) 0.78783(3) 0.01669(2) 0.04942(12) Uani d 1 . .
    Cl Cl1 0.61596(9) 0.88250(8) -0.08120(6) 0.0714(3) Uani d 1 . .
    Cl Cl2 0.00242(8) 0.27997(7) 0.62072(5) 0.0585(2) Uani d 1 . .
    O O1 0.2901(2) 0.15048(16) 0.59210(13) 0.0523(5) Uani d 1 . .
    O O2 0.3165(3) -0.03177(19) 0.62979(16) 0.0783(8) Uani d 1 . .
    O O3 0.1150(2) 0.33570(17) 0.39765(12) 0.0512(5) Uani d 1 . .
    O O4 0.0585(3) 0.2738(2) 0.30277(17) 0.0837(8) Uani d 1 . .
    O O5 0.4459(4) 0.0292(4) 0.7352(3) 0.1196(12) Uani d 1 . .
    H H5A 0.3971 0.0297 0.7047 0.179 Uiso calc 1 . .
    N N1 0.9021(2) 0.8129(2) -0.06475(14) 0.0462(6) Uani d 1 . .
    N N2 0.8308(2) 0.8280(2) 0.09067(14) 0.0448(5) Uani d 1 . .
    N N3 0.5495(2) 0.7495(2) 0.10901(16) 0.0520(6) Uani d 1 . .
    N N4 0.6926(3) 0.6098(2) 0.03421(18) 0.0630(7) Uani d 1 . .
    N N7 0.1860(2) 0.14053(18) 0.47194(14) 0.0408(5) Uani d 1 . .
    N N5 0.4197(2) 0.32798(18) 0.42308(15) 0.0430(5) Uani d 1 . .
    N N6 0.2590(2) 0.47013(18) 0.48676(14) 0.0423(5) Uani d 1 . .
    C C1 1.0019(3) 0.8371(2) -0.03370(17) 0.0403(6) Uani d 1 . .
    C C2 0.9630(3) 0.8457(2) 0.05011(16) 0.0397(6) Uani d 1 . .
    C C3 0.7928(3) 0.8376(3) 0.16789(18) 0.0533(7) Uani d 1 . .
    H H3 0.7021 0.8262 0.1963 0.064 Uiso calc 1 . .
    C C4 0.8819(4) 0.8638(3) 0.2084(2) 0.0649(9) Uani d 1 . .
    H H4 0.8511 0.8698 0.2625 0.078 Uiso calc 1 . .
    C C5 1.0152(4) 0.8804(3) 0.1673(2) 0.0593(8) Uani d 1 . .
    H H5 1.0763 0.8966 0.1940 0.071 Uiso calc 1 . .
    C C6 1.0604(3) 0.8733(2) 0.08529(18) 0.0459(7) Uani d 1 . .
    C C7 1.1967(3) 0.8916(3) 0.0360(2) 0.0555(8) Uani d 1 . .
    H H7 1.2619 0.9103 0.0588 0.067 Uiso calc 1 . .
    C C8 1.2337(3) 0.8827(3) -0.0427(2) 0.0526(7) Uani d 1 . .
    H H8 1.3236 0.8944 -0.0729 0.063 Uiso calc 1 . .
    C C9 1.1356(3) 0.8554(2) -0.08018(18) 0.0449(6) Uani d 1 . .
    C C10 1.1656(3) 0.8471(3) -0.1617(2) 0.0585(8) Uani d 1 . .
    H H10 1.2540 0.8575 -0.1947 0.070 Uiso calc 1 . .
    C C11 1.0657(3) 0.8237(3) -0.1927(2) 0.0636(9) Uani d 1 . .
    H H11 1.0852 0.8195 -0.2474 0.076 Uiso calc 1 . .
    C C12 0.9348(3) 0.8060(3) -0.1429(2) 0.0590(8) Uani d 1 . .
    H H12 0.8675 0.7888 -0.1647 0.071 Uiso calc 1 . .
    C C13 0.5034(3) 0.6408(3) 0.1362(2) 0.0540(8) Uani d 1 . .
    C C14 0.5776(3) 0.5656(3) 0.0954(2) 0.0566(8) Uani d 1 . .
    C C15 0.7615(5) 0.5422(3) -0.0057(3) 0.0823(12) Uani d 1 . .
    H H15 0.8415 0.5705 -0.0466 0.099 Uiso calc 1 . .
    C C16 0.7186(6) 0.4310(4) 0.0114(3) 0.1014(15) Uani d 1 . .
    H H16 0.7683 0.3868 -0.0188 0.122 Uiso calc 1 . .
    C C17 0.6042(5) 0.3875(4) 0.0722(3) 0.0942(14) Uani d 1 . .
    H H17 0.5753 0.3131 0.0839 0.113 Uiso calc 1 . .
    C C18 0.5297(4) 0.4535(3) 0.1174(3) 0.0728(10) Uani d 1 . .
    C C19 0.4089(4) 0.4157(4) 0.1834(3) 0.0880(14) Uani d 1 . .
    H H19 0.3766 0.3414 0.1992 0.106 Uiso calc 1 . .
    C C20 0.3403(4) 0.4854(4) 0.2233(3) 0.0819(13) Uani d 1 . .
    H H20 0.2625 0.4576 0.2665 0.098 Uiso calc 1 . .
    C C21 0.3841(3) 0.6008(3) 0.2010(2) 0.0624(9) Uani d 1 . .
    C C22 0.3149(3) 0.6773(4) 0.2377(2) 0.0698(10) Uani d 1 . .
    H H22 0.2365 0.6541 0.2811 0.084 Uiso calc 1 . .
    C C23 0.3627(3) 0.7868(4) 0.2095(2) 0.0712(10) Uani d 1 . .
    H H23 0.3172 0.8387 0.2336 0.085 Uiso calc 1 . .
    C C24 0.4799(3) 0.8202(3) 0.1446(2) 0.0607(8) Uani d 1 . .
    H H24 0.5107 0.8952 0.1253 0.073 Uiso calc 1 . .
    C C25 0.2817(3) 0.0541(2) 0.58579(18) 0.0488(7) Uani d 1 . .
    C C26 0.2221(3) 0.0444(2) 0.51651(18) 0.0453(6) Uani d 1 . .
    C C27 0.1351(3) 0.1451(2) 0.40829(18) 0.0471(7) Uani d 1 . .
    C C28 0.0989(3) 0.2606(3) 0.36521(19) 0.0500(7) Uani d 1 . .
    C C29 0.1164(3) 0.0505(3) 0.3861(2) 0.0616(9) Uani d 1 . .
    H H29 0.0815 0.0544 0.3410 0.074 Uiso calc 1 . .
    C C30 0.1507(4) -0.0504(3) 0.4324(2) 0.0682(10) Uani d 1 . .
    H H30 0.1369 -0.1156 0.4195 0.082 Uiso calc 1 . .
    C C31 0.2059(4) -0.0542(3) 0.4980(2) 0.0605(8) Uani d 1 . .
    H H31 0.2314 -0.1212 0.5288 0.073 Uiso calc 1 . .
    C C32 0.4672(3) 0.4359(2) 0.39983(16) 0.0391(6) Uani d 1 . .
    C C33 0.3820(3) 0.5109(2) 0.43562(16) 0.0374(6) Uani d 1 . .
    C C34 0.1806(3) 0.5398(3) 0.5192(2) 0.0559(8) Uani d 1 . .
    H H34 0.0954 0.5130 0.5541 0.067 Uiso calc 1 . .
    C C35 0.2213(3) 0.6513(3) 0.5028(2) 0.0601(9) Uani d 1 . .
    H H35 0.1634 0.6976 0.5265 0.072 Uiso calc 1 . .
    C C36 0.3439(3) 0.6924(2) 0.4529(2) 0.0535(8) Uani d 1 . .
    H H36 0.3719 0.7666 0.4428 0.064 Uiso calc 1 . .
    C C37 0.4295(3) 0.6222(2) 0.41604(19) 0.0440(6) Uani d 1 . .
    C C38 0.5602(3) 0.6602(3) 0.3616(2) 0.0535(8) Uani d 1 . .
    H H38 0.5915 0.7341 0.3494 0.064 Uiso calc 1 . .
    C C39 0.6397(3) 0.5895(2) 0.3272(2) 0.0562(8) Uani d 1 . .
    H H39 0.7245 0.6157 0.2915 0.067 Uiso calc 1 . .
    C C40 0.5944(3) 0.4756(2) 0.34522(19) 0.0497(7) Uani d 1 . .
    C C41 0.6731(3) 0.3983(3) 0.3127(2) 0.0627(9) Uani d 1 . .
    H H41 0.7574 0.4211 0.2751 0.075 Uiso calc 1 . .
    C C42 0.6249(3) 0.2899(3) 0.3368(2) 0.0638(9) Uani d 1 . .
    H H42 0.6763 0.2376 0.3165 0.077 Uiso calc 1 . .
    C C43 0.4988(3) 0.2581(2) 0.3919(2) 0.0537(8) Uani d 1 . .
    H H43 0.4677 0.1835 0.4079 0.064 Uiso calc 1 . .
    C C44 0.5429(6) -0.0325(7) 0.7194(4) 0.148(3) Uani d 1 . .
    H H44A 0.5849 -0.0104 0.6599 0.221 Uiso calc 1 . .
    H H44B 0.5091 -0.1093 0.7380 0.221 Uiso calc 1 . .
    H H44C 0.6074 -0.0238 0.7484 0.221 Uiso calc 1 . .
_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 Cl2 . 2.4185(9) ?
    Mn1 O1 . 2.266(2) ?
    Mn1 O3 . 2.257(2) ?
    Mn1 N7 . 2.173(2) ?
    Mn1 N5 . 2.302(2) ?
    Mn1 N6 . 2.230(2) ?
    Cu1 Cl1 . 2.2775(9) ?
    Cu1 N1 . 1.998(2) ?
    Cu1 N2 . 2.090(2) ?
    Cu1 N3 . 1.997(2) ?
    Cu1 N4 . 2.174(3) ?
    O1 C25 . 1.250(3) ?
    O2 C25 . 1.234(3) ?
    O3 C28 . 1.261(4) ?
    O4 C28 . 1.224(4) ?
    O5 H5A . 0.8200 ?
    O5 C44 . 1.281(6) ?
    N1 C1 . 1.359(3) ?
    N1 C12 . 1.330(4) ?
    N2 C2 . 1.353(3) ?
    N2 C3 . 1.328(4) ?
    N3 C13 . 1.352(4) ?
    N3 C24 . 1.324(4) ?
    N4 C14 . 1.362(4) ?
    N4 C15 . 1.330(5) ?
    N7 C26 . 1.335(3) ?
    N7 C27 . 1.326(4) ?
    N5 C32 . 1.352(3) ?
    N5 C43 . 1.325(3) ?
    N6 C33 . 1.351(3) ?
    N6 C34 . 1.328(4) ?
    C1 C2 . 1.432(4) ?
    C1 C9 . 1.390(4) ?
    C2 C6 . 1.402(4) ?
    C3 H3 . 0.9300 ?
    C3 C4 . 1.390(5) ?
    C4 H4 . 0.9300 ?
    C4 C5 . 1.364(5) ?
    C5 H5 . 0.9300 ?
    C5 C6 . 1.399(4) ?
    C6 C7 . 1.426(4) ?
    C7 H7 . 0.9300 ?
    C7 C8 . 1.349(4) ?
    C8 H8 . 0.9300 ?
    C8 C9 . 1.434(4) ?
    C9 C10 . 1.394(4) ?
    C10 H10 . 0.9300 ?
    C10 C11 . 1.355(5) ?
    C11 H11 . 0.9300 ?
    C11 C12 . 1.383(4) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.436(5) ?
    C13 C21 . 1.411(4) ?
    C14 C18 . 1.403(5) ?
    C15 H15 . 0.9300 ?
    C15 C16 . 1.391(6) ?
    C16 H16 . 0.9300 ?
    C16 C17 . 1.353(6) ?
    C17 H17 . 0.9300 ?
    C17 C18 . 1.391(6) ?
    C18 C19 . 1.428(6) ?
    C19 H19 . 0.9300 ?
    C19 C20 . 1.350(6) ?
    C20 H20 . 0.9300 ?
    C20 C21 . 1.430(6) ?
    C21 C22 . 1.391(5) ?
    C22 H22 . 0.9300 ?
    C22 C23 . 1.366(5) ?
    C23 H23 . 0.9300 ?
    C23 C24 . 1.388(5) ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.518(4) ?
    C26 C31 . 1.386(4) ?
    C27 C28 . 1.513(4) ?
    C27 C29 . 1.379(4) ?
    C29 H29 . 0.9300 ?
    C29 C30 . 1.382(5) ?
    C30 H30 . 0.9300 ?
    C30 C31 . 1.387(5) ?
    C31 H31 . 0.9300 ?
    C32 C33 . 1.441(4) ?
    C32 C40 . 1.400(4) ?
    C33 C37 . 1.399(4) ?
    C34 H34 . 0.9300 ?
    C34 C35 . 1.389(4) ?
    C35 H35 . 0.9300 ?
    C35 C36 . 1.343(5) ?
    C36 H36 . 0.9300 ?
    C36 C37 . 1.406(4) ?
    C37 C38 . 1.425(4) ?
    C38 H38 . 0.9300 ?
    C38 C39 . 1.359(4) ?
    C39 H39 . 0.9300 ?
    C39 C40 . 1.427(4) ?
    C40 C41 . 1.406(4) ?
    C41 H41 . 0.9300 ?
    C41 C42 . 1.358(5) ?
    C42 H42 . 0.9300 ?
    C42 C43 . 1.381(4) ?
    C43 H43 . 0.9300 ?
    C44 H44A . 0.9600 ?
    C44 H44B . 0.9600 ?
    C44 H44C . 0.9600 ?
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 Cl2 . . 91.88(6) ?
    O1 Mn1 N5 . . 84.75(8) ?
    O3 Mn1 Cl2 . . 99.59(6) ?
    O3 Mn1 O1 . . 143.98(7) ?
    O3 Mn1 N5 . . 92.69(8) ?
    N7 Mn1 Cl2 . . 104.76(6) ?
    N7 Mn1 O1 . . 72.07(8) ?
    N7 Mn1 O3 . . 72.00(8) ?
    N7 Mn1 N5 . . 89.93(8) ?
    N7 Mn1 N6 . . 155.48(9) ?
    N5 Mn1 Cl2 . . 163.15(6) ?
    N6 Mn1 Cl2 . . 95.19(6) ?
    N6 Mn1 O1 . . 122.07(8) ?
    N6 Mn1 O3 . . 90.94(8) ?
    N6 Mn1 N5 . . 72.98(8) ?
    N1 Cu1 Cl1 . . 94.39(7) ?
    N1 Cu1 N2 . . 80.86(9) ?
    N1 Cu1 N4 . . 96.83(10) ?
    N2 Cu1 Cl1 . . 136.84(7) ?
    N2 Cu1 N4 . . 114.64(10) ?
    N3 Cu1 Cl1 . . 93.14(8) ?
    N3 Cu1 N1 . . 172.42(10) ?
    N3 Cu1 N2 . . 94.28(10) ?
    N3 Cu1 N4 . . 79.84(11) ?
    N4 Cu1 Cl1 . . 108.52(9) ?
    C25 O1 Mn1 . . 118.58(19) ?
    C28 O3 Mn1 . . 118.40(19) ?
    C44 O5 H5A . . 109.5 ?
    C1 N1 Cu1 . . 114.18(18) ?
    C12 N1 Cu1 . . 127.6(2) ?
    C12 N1 C1 . . 118.2(2) ?
    C2 N2 Cu1 . . 111.40(17) ?
    C3 N2 Cu1 . . 131.1(2) ?
    C3 N2 C2 . . 117.5(3) ?
    C13 N3 Cu1 . . 115.5(2) ?
    C24 N3 Cu1 . . 125.9(2) ?
    C24 N3 C13 . . 118.6(3) ?
    C14 N4 Cu1 . . 110.1(2) ?
    C15 N4 Cu1 . . 132.3(3) ?
    C15 N4 C14 . . 117.5(3) ?
    C26 N7 Mn1 . . 118.99(19) ?
    C27 N7 Mn1 . . 119.67(18) ?
    C27 N7 C26 . . 121.3(2) ?
    C32 N5 Mn1 . . 114.83(17) ?
    C43 N5 Mn1 . . 127.8(2) ?
    C43 N5 C32 . . 117.3(2) ?
    C33 N6 Mn1 . . 116.78(16) ?
    C34 N6 Mn1 . . 125.3(2) ?
    C34 N6 C33 . . 117.9(2) ?
    N1 C1 C2 . . 116.7(2) ?
    N1 C1 C9 . . 122.8(3) ?
    C9 C1 C2 . . 120.5(2) ?
    N2 C2 C1 . . 116.7(2) ?
    N2 C2 C6 . . 123.5(3) ?
    C6 C2 C1 . . 119.8(2) ?
    N2 C3 H3 . . 118.4 ?
    N2 C3 C4 . . 123.3(3) ?
    C4 C3 H3 . . 118.4 ?
    C3 C4 H4 . . 120.6 ?
    C5 C4 C3 . . 118.9(3) ?
    C5 C4 H4 . . 120.6 ?
    C4 C5 H5 . . 119.9 ?
    C4 C5 C6 . . 120.2(3) ?
    C6 C5 H5 . . 119.9 ?
    C2 C6 C7 . . 118.5(3) ?
    C5 C6 C2 . . 116.6(3) ?
    C5 C6 C7 . . 124.9(3) ?
    C6 C7 H7 . . 119.0 ?
    C8 C7 C6 . . 121.9(3) ?
    C8 C7 H7 . . 119.0 ?
    C7 C8 H8 . . 119.7 ?
    C7 C8 C9 . . 120.6(3) ?
    C9 C8 H8 . . 119.7 ?
    C1 C9 C8 . . 118.9(3) ?
    C1 C9 C10 . . 117.2(3) ?
    C10 C9 C8 . . 123.9(3) ?
    C9 C10 H10 . . 120.1 ?
    C11 C10 C9 . . 119.8(3) ?
    C11 C10 H10 . . 120.1 ?
    C10 C11 H11 . . 120.0 ?
    C10 C11 C12 . . 120.0(3) ?
    C12 C11 H11 . . 120.0 ?
    N1 C12 C11 . . 122.0(3) ?
    N1 C12 H12 . . 119.0 ?
    C11 C12 H12 . . 119.0 ?
    N3 C13 C14 . . 118.0(3) ?
    N3 C13 C21 . . 122.1(3) ?
    C21 C13 C14 . . 119.8(3) ?
    N4 C14 C13 . . 116.5(3) ?
    N4 C14 C18 . . 123.1(3) ?
    C18 C14 C13 . . 120.4(3) ?
    N4 C15 H15 . . 118.7 ?
    N4 C15 C16 . . 122.6(4) ?
    C16 C15 H15 . . 118.7 ?
    C15 C16 H16 . . 120.2 ?
    C17 C16 C15 . . 119.6(4) ?
    C17 C16 H16 . . 120.2 ?
    C16 C17 H17 . . 119.9 ?
    C16 C17 C18 . . 120.3(4) ?
    C18 C17 H17 . . 119.9 ?
    C14 C18 C19 . . 118.3(4) ?
    C17 C18 C14 . . 116.9(4) ?
    C17 C18 C19 . . 124.8(4) ?
    C18 C19 H19 . . 119.2 ?
    C20 C19 C18 . . 121.5(4) ?
    C20 C19 H19 . . 119.2 ?
    C19 C20 H20 . . 119.1 ?
    C19 C20 C21 . . 121.7(4) ?
    C21 C20 H20 . . 119.1 ?
    C13 C21 C20 . . 118.2(4) ?
    C22 C21 C13 . . 117.6(3) ?
    C22 C21 C20 . . 124.2(3) ?
    C21 C22 H22 . . 120.2 ?
    C23 C22 C21 . . 119.6(3) ?
    C23 C22 H22 . . 120.2 ?
    C22 C23 H23 . . 120.3 ?
    C22 C23 C24 . . 119.5(4) ?
    C24 C23 H23 . . 120.3 ?
    N3 C24 C23 . . 122.6(3) ?
    N3 C24 H24 . . 118.7 ?
    C23 C24 H24 . . 118.7 ?
    O1 C25 C26 . . 115.4(2) ?
    O2 C25 O1 . . 126.6(3) ?
    O2 C25 C26 . . 118.0(3) ?
    N7 C26 C25 . . 114.6(2) ?
    N7 C26 C31 . . 120.7(3) ?
    C31 C26 C25 . . 124.7(3) ?
    N7 C27 C28 . . 114.2(2) ?
    N7 C27 C29 . . 121.2(3) ?
    C29 C27 C28 . . 124.6(3) ?
    O3 C28 C27 . . 115.6(3) ?
    O4 C28 O3 . . 125.8(3) ?
    O4 C28 C27 . . 118.6(3) ?
    C27 C29 H29 . . 120.7 ?
    C27 C29 C30 . . 118.5(3) ?
    C30 C29 H29 . . 120.7 ?
    C29 C30 H30 . . 120.0 ?
    C29 C30 C31 . . 119.9(3) ?
    C31 C30 H30 . . 120.0 ?
    C26 C31 C30 . . 118.4(3) ?
    C26 C31 H31 . . 120.8 ?
    C30 C31 H31 . . 120.8 ?
    N5 C32 C33 . . 117.1(2) ?
    N5 C32 C40 . . 123.0(2) ?
    C40 C32 C33 . . 119.9(2) ?
    N6 C33 C32 . . 118.2(2) ?
    N6 C33 C37 . . 122.9(2) ?
    C37 C33 C32 . . 118.9(2) ?
    N6 C34 H34 . . 118.8 ?
    N6 C34 C35 . . 122.4(3) ?
    C35 C34 H34 . . 118.8 ?
    C34 C35 H35 . . 119.9 ?
    C36 C35 C34 . . 120.3(3) ?
    C36 C35 H35 . . 119.9 ?
    C35 C36 H36 . . 120.3 ?
    C35 C36 C37 . . 119.4(3) ?
    C37 C36 H36 . . 120.3 ?
    C33 C37 C36 . . 117.2(3) ?
    C33 C37 C38 . . 120.2(3) ?
    C36 C37 C38 . . 122.6(3) ?
    C37 C38 H38 . . 119.7 ?
    C39 C38 C37 . . 120.6(3) ?
    C39 C38 H38 . . 119.7 ?
    C38 C39 H39 . . 119.6 ?
    C38 C39 C40 . . 120.8(3) ?
    C40 C39 H39 . . 119.6 ?
    C32 C40 C39 . . 119.5(3) ?
    C32 C40 C41 . . 117.2(3) ?
    C41 C40 C39 . . 123.2(3) ?
    C40 C41 H41 . . 120.4 ?
    C42 C41 C40 . . 119.3(3) ?
    C42 C41 H41 . . 120.4 ?
    C41 C42 H42 . . 120.3 ?
    C41 C42 C43 . . 119.4(3) ?
    C43 C42 H42 . . 120.3 ?
    N5 C43 C42 . . 123.7(3) ?
    N5 C43 H43 . . 118.2 ?
    C42 C43 H43 . . 118.2 ?
    O5 C44 H44A . . 109.5 ?
    O5 C44 H44B . . 109.5 ?
    O5 C44 H44C . . 109.5 ?
    H44A C44 H44B . . 109.5 ?
    H44A C44 H44C . . 109.5 ?
    H44B C44 H44C . . 109.5 ?
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
    C22 H22 Cl2 2_566 0.93 2.87 3.683(4) 146.6
    C34 H34 Cl2 . 0.93 2.88 3.492(3) 124.4
    C30 H30 Cl2 2_556 0.93 2.87 3.751(3) 157.9
    C44 H44C Cl1 1_546 0.96 2.86 3.574(6) 132.4
    O5 H5A O2 . 0.82 2.03 2.798(5) 154.9
    C20 H20 O3 . 0.93 2.45 3.337(4) 159.1
_shelxl_version_number         .2013
