# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Jingyan Zhang'
_publ_contact_author_email       JYZH04@YAHOO.COM

_publ_section_title              
;
Coordination Modes of Bridge Carboxylates
in Dinuclear Manganese Compounds Determine Their Catalase-like Activities
;
loop_
_publ_author_name
'Jingyan Zhang.'
'Hui Liu.'

# Attachment 'compound_1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 735036'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H42 Cl2 Mn2 N8 O14'
_chemical_formula_weight         967.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9495(12)
_cell_length_b                   10.8967(17)
_cell_length_c                   12.770(2)
_cell_angle_alpha                80.697(3)
_cell_angle_beta                 72.881(3)
_cell_angle_gamma                82.710(2)
_cell_volume                     1039.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2141
_cell_measurement_theta_min      5.381
_cell_measurement_theta_max      51.126

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             498
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.75123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5858
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.50
_reflns_number_total             4195
_reflns_number_gt                3208
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1304P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4195
_refine_ls_number_parameters     280
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1955
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.68884(7) 0.58863(5) 0.91770(4) 0.0308(2) Uani 1 1 d . . .
Cl1 Cl 0.67005(18) 0.21486(12) 0.60192(12) 0.0604(4) Uani 1 1 d . . .
N1 N 0.5042(4) 0.7653(3) 0.9450(3) 0.0377(8) Uani 1 1 d . . .
N2 N 0.8960(4) 0.4854(3) 0.7927(3) 0.0369(8) Uani 1 1 d . . .
N3 N 0.6745(4) 0.6882(3) 0.7407(3) 0.0336(7) Uani 1 1 d . . .
N4 N 0.0390(7) -0.0908(5) 0.7634(5) 0.0731(14) Uani 1 1 d . . .
O1 O 0.4710(4) 0.4827(3) 0.9046(2) 0.0375(6) Uani 1 1 d . . .
O2 O 0.1934(4) 0.5505(3) 0.9493(3) 0.0475(8) Uani 1 1 d . . .
O3 O 0.8990(4) 0.6993(3) 0.9255(3) 0.0478(8) Uani 1 1 d D . .
O4 O 0.755(2) 0.2288(8) 0.4990(8) 0.140(8) Uani 1 1 d . . .
O5 O 0.7488(16) 0.1162(10) 0.6501(10) 0.160(6) Uani 1 1 d . . .
O6 O 0.5307(10) 0.1679(10) 0.6000(13) 0.172(7) Uani 1 1 d . . .
O7 O 0.6443(17) 0.3206(8) 0.6445(9) 0.136(5) Uani 1 1 d . . .
C1 C 0.4032(6) 0.7912(4) 1.0456(4) 0.0465(11) Uani 1 1 d . . .
H1 H 0.4101 0.7345 1.1073 0.056 Uiso 1 1 calc R . .
C2 C 0.2914(7) 0.8972(5) 1.0609(5) 0.0595(13) Uani 1 1 d . . .
H2 H 0.2240 0.9119 1.1314 0.071 Uiso 1 1 calc R . .
C3 C 0.2806(7) 0.9809(5) 0.9709(5) 0.0621(14) Uani 1 1 d . . .
H3 H 0.2043 1.0531 0.9791 0.075 Uiso 1 1 calc R . .
C4 C 0.3844(7) 0.9572(4) 0.8670(4) 0.0544(12) Uani 1 1 d . . .
H4 H 0.3804 1.0138 0.8048 0.065 Uiso 1 1 calc R . .
C5 C 0.4950(5) 0.8471(4) 0.8574(3) 0.0368(9) Uani 1 1 d . . .
C6 C 0.6149(6) 0.8215(4) 0.7461(4) 0.0424(10) Uani 1 1 d . . .
H6A H 0.5531 0.8508 0.6904 0.051 Uiso 1 1 calc R . .
H6B H 0.7176 0.8685 0.7286 0.051 Uiso 1 1 calc R . .
C7 C 0.9858(6) 0.3766(4) 0.8166(4) 0.0481(11) Uani 1 1 d . . .
H7 H 0.9489 0.3331 0.8872 0.058 Uiso 1 1 calc R . .
C8 C 1.1281(7) 0.3271(5) 0.7423(4) 0.0577(13) Uani 1 1 d . . .
H8 H 1.1873 0.2517 0.7620 0.069 Uiso 1 1 calc R . .
C9 C 1.1831(6) 0.3905(5) 0.6375(4) 0.0566(13) Uani 1 1 d . . .
H9 H 1.2815 0.3590 0.5859 0.068 Uiso 1 1 calc R . .
C10 C 1.0924(6) 0.5001(4) 0.6095(4) 0.0458(10) Uani 1 1 d . . .
H10 H 1.1257 0.5431 0.5385 0.055 Uiso 1 1 calc R . .
C11 C 0.9472(5) 0.5461(4) 0.6909(3) 0.0368(9) Uani 1 1 d . . .
C12 C 0.8569(5) 0.6733(4) 0.6672(3) 0.0400(9) Uani 1 1 d . . .
H12A H 0.9251 0.7364 0.6766 0.048 Uiso 1 1 calc R . .
H12B H 0.8532 0.6864 0.5909 0.048 Uiso 1 1 calc R . .
C13 C 0.5585(6) 0.6245(4) 0.6977(3) 0.0414(10) Uani 1 1 d . . .
H13A H 0.6066 0.5387 0.6919 0.050 Uiso 1 1 calc R . .
H13B H 0.5607 0.6649 0.6239 0.050 Uiso 1 1 calc R . .
C14 C 0.3683(5) 0.6249(4) 0.7683(3) 0.0387(9) Uani 1 1 d . . .
H14A H 0.3229 0.7105 0.7779 0.046 Uiso 1 1 calc R . .
H14B H 0.2994 0.5933 0.7287 0.046 Uiso 1 1 calc R . .
C15 C 0.3402(5) 0.5491(4) 0.8807(3) 0.0339(8) Uani 1 1 d . . .
C16 C 0.1041(7) -0.0291(5) 0.6860(5) 0.0567(13) Uani 1 1 d . . .
C17 C 0.1823(9) 0.0500(6) 0.5868(5) 0.0820(18) Uani 1 1 d . . .
H17A H 0.1761 0.0149 0.5239 0.113 Uiso 1 1 calc R . .
H17B H 0.3036 0.0569 0.5820 0.113 Uiso 1 1 calc R . .
H17C H 0.1195 0.1313 0.5881 0.113 Uiso 1 1 calc R . .
H3A H 0.997(4) 0.663(5) 0.924(5) 0.070(18) Uiso 1 1 d D . .
H3B H 0.944(8) 0.755(4) 0.877(4) 0.08(2) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn 0.0317(4) 0.0313(4) 0.0278(4) -0.0042(2) -0.0063(2) -0.0016(2)
Cl1 0.0582(8) 0.0508(7) 0.0665(9) -0.0058(6) -0.0090(6) -0.0059(6)
N1 0.0410(19) 0.0320(18) 0.0385(19) -0.0093(14) -0.0068(15) -0.0008(14)
N2 0.0382(18) 0.0377(19) 0.0348(18) -0.0107(14) -0.0093(14) 0.0026(14)
N3 0.0336(17) 0.0304(17) 0.0344(18) -0.0048(13) -0.0054(14) -0.0024(13)
N4 0.071(3) 0.058(3) 0.085(4) -0.002(3) -0.016(3) -0.012(2)
O1 0.0403(15) 0.0358(15) 0.0391(16) -0.0023(12) -0.0164(13) -0.0044(12)
O2 0.0413(17) 0.0554(19) 0.0406(17) 0.0003(14) -0.0063(14) -0.0057(13)
O3 0.0419(18) 0.0470(19) 0.055(2) -0.0039(15) -0.0139(15) -0.0072(14)
O4 0.25(2) 0.103(7) 0.103(7) -0.036(5) 0.096(10) -0.105(10)
O5 0.235(15) 0.110(9) 0.189(13) -0.022(8) -0.100(12) 0.096(9)
O6 0.097(6) 0.111(10) 0.23(2) -0.105(12) -0.077(9) 0.006(6)
O7 0.230(13) 0.126(6) 0.166(12) -0.103(7) -0.046(10) -0.034(7)
C1 0.052(3) 0.038(2) 0.046(3) -0.0127(19) -0.005(2) -0.0019(19)
C2 0.057(3) 0.055(3) 0.063(3) -0.029(3) -0.005(2) 0.007(2)
C3 0.063(3) 0.048(3) 0.073(4) -0.022(3) -0.014(3) 0.013(2)
C4 0.066(3) 0.037(2) 0.064(3) -0.012(2) -0.027(3) 0.011(2)
C5 0.038(2) 0.029(2) 0.046(2) -0.0082(17) -0.0150(18) -0.0008(15)
C6 0.051(2) 0.030(2) 0.043(2) 0.0021(17) -0.0125(19) -0.0045(17)
C7 0.059(3) 0.045(3) 0.040(2) -0.0116(19) -0.014(2) 0.006(2)
C8 0.066(3) 0.050(3) 0.053(3) -0.018(2) -0.015(2) 0.020(2)
C9 0.051(3) 0.065(3) 0.053(3) -0.031(2) -0.008(2) 0.015(2)
C10 0.044(2) 0.055(3) 0.036(2) -0.0158(19) -0.0029(18) -0.006(2)
C11 0.035(2) 0.041(2) 0.035(2) -0.0120(17) -0.0049(16) -0.0068(16)
C12 0.043(2) 0.040(2) 0.035(2) -0.0022(17) -0.0053(17) -0.0102(17)
C13 0.046(2) 0.055(3) 0.025(2) -0.0055(17) -0.0113(17) -0.0068(19)
C14 0.040(2) 0.047(2) 0.032(2) 0.0042(17) -0.0160(17) -0.0100(18)
C15 0.046(2) 0.034(2) 0.0258(19) -0.0019(15) -0.0138(17) -0.0103(16)
C16 0.061(3) 0.045(3) 0.071(4) -0.018(3) -0.026(3) 0.000(2)
C17 0.093(5) 0.062(4) 0.081(4) -0.003(3) -0.009(4) -0.013(3)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Mn O3 2.215(3) . ?
Mn N2 2.255(3) . ?
Mn O1 2.259(3) . ?
Mn N1 2.276(3) . ?
Mn O1 2.313(3) 2_667 ?
Mn N3 2.372(3) . ?
Mn O2 2.408(3) 2_667 ?
Cl1 O4 1.282(8) . ?
Cl1 O6 1.286(8) . ?
Cl1 O7 1.320(7) . ?
Cl1 O5 1.330(9) . ?
N1 C5 1.326(5) . ?
N1 C1 1.352(5) . ?
N2 C11 1.331(5) . ?
N2 C7 1.344(5) . ?
N3 C6 1.475(5) . ?
N3 C12 1.482(5) . ?
N3 C13 1.489(5) . ?
N4 C16 1.126(7) . ?
O1 C15 1.274(5) . ?
O1 Mn 2.313(3) 2_667 ?
O2 C15 1.236(5) . ?
O2 Mn 2.408(3) 2_667 ?
O3 H3A 0.82(2) . ?
O3 H3B 0.83(2) . ?
C1 C2 1.368(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.507(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.360(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.407(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.506(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.516(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.505(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C17 1.434(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn N2 87.91(13) . . ?
O3 Mn O1 177.50(11) . . ?
N2 Mn O1 92.47(12) . . ?
O3 Mn N1 86.41(12) . . ?
N2 Mn N1 145.45(13) . . ?
O1 Mn N1 91.88(11) . . ?
O3 Mn O1 109.18(12) . 2_667 ?
N2 Mn O1 129.76(11) . 2_667 ?
O1 Mn O1 72.43(11) . 2_667 ?
N1 Mn O1 84.04(11) . 2_667 ?
O3 Mn N3 94.73(12) . . ?
N2 Mn N3 73.35(12) . . ?
O1 Mn N3 83.01(10) . . ?
N1 Mn N3 73.21(12) . . ?
O1 Mn N3 145.84(10) 2_667 . ?
O3 Mn O2 80.32(12) . 2_667 ?
N2 Mn O2 84.19(11) . 2_667 ?
O1 Mn O2 102.18(10) . 2_667 ?
N1 Mn O2 128.11(12) . 2_667 ?
O1 Mn O2 54.75(10) 2_667 2_667 ?
N3 Mn O2 157.20(11) . 2_667 ?
O4 Cl1 O6 101.4(9) . . ?
O4 Cl1 O7 111.8(6) . . ?
O6 Cl1 O7 116.2(7) . . ?
O4 Cl1 O5 107.3(8) . . ?
O6 Cl1 O5 100.1(7) . . ?
O7 Cl1 O5 118.2(7) . . ?
C5 N1 C1 118.3(3) . . ?
C5 N1 Mn 118.2(3) . . ?
C1 N1 Mn 123.5(3) . . ?
C11 N2 C7 118.2(4) . . ?
C11 N2 Mn 116.2(3) . . ?
C7 N2 Mn 124.9(3) . . ?
C6 N3 C12 110.7(3) . . ?
C6 N3 C13 111.8(3) . . ?
C12 N3 C13 107.9(3) . . ?
C6 N3 Mn 109.7(2) . . ?
C12 N3 Mn 105.6(2) . . ?
C13 N3 Mn 111.0(2) . . ?
C15 O1 Mn 115.8(2) . . ?
C15 O1 Mn 94.4(2) . 2_667 ?
Mn O1 Mn 107.57(11) . 2_667 ?
C15 O2 Mn 90.9(2) . 2_667 ?
Mn O3 H3A 118(4) . . ?
Mn O3 H3B 124(4) . . ?
H3A O3 H3B 91(6) . . ?
Cl1 O6 H17B 171.1 . . ?
N1 C1 C2 123.0(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 118.2(3) . . ?
C4 C5 C6 120.0(4) . . ?
N3 C6 C5 113.3(3) . . ?
N3 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N3 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 C8 123.1(4) . . ?
N2 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 118.3(4) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N2 C11 C10 121.9(4) . . ?
N2 C11 C12 118.1(3) . . ?
C10 C11 C12 119.8(4) . . ?
N3 C12 C11 112.3(3) . . ?
N3 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N3 C13 C14 114.3(3) . . ?
N3 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C13 115.1(3) . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
O2 C15 O1 119.9(3) . . ?
O2 C15 C14 121.2(4) . . ?
O1 C15 C14 118.9(4) . . ?
N4 C16 C17 178.3(7) . . ?
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 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mn N1 C5 86.1(3) . . . . ?
N2 Mn N1 C5 5.0(4) . . . . ?
O1 Mn N1 C5 -92.1(3) . . . . ?
O1 Mn N1 C5 -164.2(3) 2_667 . . . ?
N3 Mn N1 C5 -10.0(3) . . . . ?
O2 Mn N1 C5 160.8(3) 2_667 . . . ?
O3 Mn N1 C1 -94.0(3) . . . . ?
N2 Mn N1 C1 -175.0(3) . . . . ?
O1 Mn N1 C1 87.9(3) . . . . ?
O1 Mn N1 C1 15.7(3) 2_667 . . . ?
N3 Mn N1 C1 170.0(4) . . . . ?
O2 Mn N1 C1 -19.2(4) 2_667 . . . ?
O3 Mn N2 C11 -76.1(3) . . . . ?
O1 Mn N2 C11 101.4(3) . . . . ?
N1 Mn N2 C11 4.5(4) . . . . ?
O1 Mn N2 C11 170.5(2) 2_667 . . . ?
N3 Mn N2 C11 19.4(3) . . . . ?
O2 Mn N2 C11 -156.6(3) 2_667 . . . ?
O3 Mn N2 C7 94.7(4) . . . . ?
O1 Mn N2 C7 -87.7(4) . . . . ?
N1 Mn N2 C7 175.3(3) . . . . ?
O1 Mn N2 C7 -18.7(4) 2_667 . . . ?
N3 Mn N2 C7 -169.7(4) . . . . ?
O2 Mn N2 C7 14.2(4) 2_667 . . . ?
O3 Mn N3 C6 -63.9(3) . . . . ?
N2 Mn N3 C6 -150.2(3) . . . . ?
O1 Mn N3 C6 115.1(3) . . . . ?
N1 Mn N3 C6 21.0(2) . . . . ?
O1 Mn N3 C6 71.3(3) 2_667 . . . ?
O2 Mn N3 C6 -140.1(3) 2_667 . . . ?
O3 Mn N3 C12 55.4(3) . . . . ?
N2 Mn N3 C12 -30.9(2) . . . . ?
O1 Mn N3 C12 -125.6(2) . . . . ?
N1 Mn N3 C12 140.3(3) . . . . ?
O1 Mn N3 C12 -169.4(2) 2_667 . . . ?
O2 Mn N3 C12 -20.8(4) 2_667 . . . ?
O3 Mn N3 C13 172.1(3) . . . . ?
N2 Mn N3 C13 85.7(3) . . . . ?
O1 Mn N3 C13 -9.0(2) . . . . ?
N1 Mn N3 C13 -103.1(3) . . . . ?
O1 Mn N3 C13 -52.8(3) 2_667 . . . ?
O2 Mn N3 C13 95.9(4) 2_667 . . . ?
O3 Mn O1 C15 -26(3) . . . . ?
N2 Mn O1 C15 -124.8(3) . . . . ?
N1 Mn O1 C15 20.9(3) . . . . ?
O1 Mn O1 C15 104.0(3) 2_667 . . . ?
N3 Mn O1 C15 -51.9(3) . . . . ?
O2 Mn O1 C15 150.6(3) 2_667 . . . ?
O3 Mn O1 Mn -130(3) . . . 2_667 ?
N2 Mn O1 Mn 131.14(13) . . . 2_667 ?
N1 Mn O1 Mn -83.14(13) . . . 2_667 ?
O1 Mn O1 Mn 0.0 2_667 . . 2_667 ?
N3 Mn O1 Mn -155.97(13) . . . 2_667 ?
O2 Mn O1 Mn 46.56(13) 2_667 . . 2_667 ?
O4 Cl1 O6 H17B 55.1 . . . . ?
O7 Cl1 O6 H17B 176.5 . . . . ?
O5 Cl1 O6 H17B -55.0 . . . . ?
C5 N1 C1 C2 0.6(7) . . . . ?
Mn N1 C1 C2 -179.4(4) . . . . ?
N1 C1 C2 C3 0.0(8) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
C1 N1 C5 C4 -0.3(6) . . . . ?
Mn N1 C5 C4 179.6(3) . . . . ?
C1 N1 C5 C6 176.7(4) . . . . ?
Mn N1 C5 C6 -3.4(5) . . . . ?
C3 C4 C5 N1 -0.5(7) . . . . ?
C3 C4 C5 C6 -177.4(4) . . . . ?
C12 N3 C6 C5 -145.8(4) . . . . ?
C13 N3 C6 C5 93.9(4) . . . . ?
Mn N3 C6 C5 -29.7(4) . . . . ?
N1 C5 C6 N3 23.4(6) . . . . ?
C4 C5 C6 N3 -159.6(4) . . . . ?
C11 N2 C7 C8 1.3(7) . . . . ?
Mn N2 C7 C8 -169.4(4) . . . . ?
N2 C7 C8 C9 -0.3(8) . . . . ?
C7 C8 C9 C10 -1.2(8) . . . . ?
C8 C9 C10 C11 1.7(7) . . . . ?
C7 N2 C11 C10 -0.7(6) . . . . ?
Mn N2 C11 C10 170.8(3) . . . . ?
C7 N2 C11 C12 -174.7(4) . . . . ?
Mn N2 C11 C12 -3.2(5) . . . . ?
C9 C10 C11 N2 -0.8(7) . . . . ?
C9 C10 C11 C12 173.1(4) . . . . ?
C6 N3 C12 C11 158.6(3) . . . . ?
C13 N3 C12 C11 -78.8(4) . . . . ?
Mn N3 C12 C11 39.9(4) . . . . ?
N2 C11 C12 N3 -27.0(5) . . . . ?
C10 C11 C12 N3 158.8(4) . . . . ?
C6 N3 C13 C14 -61.5(4) . . . . ?
C12 N3 C13 C14 176.6(3) . . . . ?
Mn N3 C13 C14 61.4(4) . . . . ?
N3 C13 C14 C15 -66.9(5) . . . . ?
Mn O2 C15 O1 1.4(4) 2_667 . . . ?
Mn O2 C15 C14 -178.7(3) 2_667 . . . ?
Mn O1 C15 O2 -113.4(4) . . . . ?
Mn O1 C15 O2 -1.5(4) 2_667 . . . ?
Mn O1 C15 C14 66.7(4) . . . . ?
Mn O1 C15 C14 178.6(3) 2_667 . . . ?
C13 C14 C15 O2 173.9(4) . . . . ?
C13 C14 C15 O1 -6.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3B N4 0.83(2) 2.09(2) 2.918(6) 174(6) 1_665
O3 H3A O2 0.82(2) 1.93(2) 2.738(5) 166(6) 1_655

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.106

# Attachment 'revised_2.cif'

data_z
_database_code_depnum_ccdc_archive 'CCDC 735037'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H40 Cl2 Mn2 N6 O18'
_chemical_formula_sum            'C42 H40 Cl2 Mn2 N6 O18'
_chemical_formula_weight         1109.58

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.5593(7)
_cell_length_b                   20.5641(8)
_cell_length_c                   23.7794(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9564.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.76

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4496
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.544010
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   none

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            103143
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8402
_reflns_number_gt                4736
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+65.6705P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8402
_refine_ls_number_parameters     667
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_restrained_S_all      1.279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.09967(6) 0.14080(6) 0.55641(4) 0.0394(3) Uani 1 1 d . . .
Mn2 Mn 0.18754(6) 0.13178(6) 0.69363(4) 0.0368(3) Uani 1 1 d . . .
Cl2 Cl 0.16068(12) -0.03123(13) 0.53181(9) 0.0599(6) Uani 1 1 d . . .
O1 O 0.3086(3) 0.1100(3) 0.5802(2) 0.0646(19) Uani 1 1 d . . .
O2 O 0.1993(2) 0.1326(3) 0.59651(19) 0.0414(13) Uani 1 1 d . . .
O3 O -0.0252(3) 0.1105(3) 0.6691(2) 0.0477(15) Uani 1 1 d . . .
O4 O 0.0835(2) 0.1349(3) 0.65233(19) 0.0413(13) Uani 1 1 d . . .
O1W O 0.3873(3) 0.0414(3) 0.7555(3) 0.074(2) Uani 1 1 d . . .
O2W O 0.0363(6) 0.0248(6) 0.9332(5) 0.172(5) Uani 1 1 d . . .
O3W O 0.0974(7) -0.0291(7) 1.0221(6) 0.191(5) Uani 1 1 d . . .
O4W O 0.1713(3) 0.0236(3) 0.6794(2) 0.0530(15) Uani 1 1 d . . .
O5W O 0.2986(3) 0.1131(3) 0.6910(2) 0.0535(16) Uani 1 1 d . . .
O6W O -0.0092(3) 0.1148(3) 0.5598(2) 0.0551(16) Uani 1 1 d . . .
O9 O 0.1955(5) 0.0020(5) 0.4896(4) 0.124(3) Uani 1 1 d . . .
O10 O 0.2069(5) -0.0574(5) 0.5702(4) 0.135(4) Uani 1 1 d . . .
O11 O 0.1204(4) -0.0805(4) 0.5100(4) 0.122(3) Uani 1 1 d . . .
O12 O 0.1169(4) 0.0159(4) 0.5601(3) 0.081(2) Uani 1 1 d . . .
N1 N 0.0883(3) 0.1159(3) 0.4634(3) 0.0412(16) Uani 1 1 d . . .
N2 N 0.1846(3) 0.2024(3) 0.5043(2) 0.0331(14) Uani 1 1 d . . .
N3 N 0.0753(3) 0.2478(3) 0.5652(2) 0.0431(17) Uani 1 1 d . . .
N4 N 0.1946(3) 0.0971(3) 0.7855(2) 0.0418(16) Uani 1 1 d . . .
N5 N 0.2143(3) 0.2409(3) 0.6919(3) 0.0398(16) Uani 1 1 d . . .
N6 N 0.1047(3) 0.1918(3) 0.7494(2) 0.0316(14) Uani 1 1 d . . .
C1 C 0.3186(4) 0.2207(5) 0.4309(3) 0.048(2) Uani 1 1 d . . .
C2 C 0.3165(4) 0.1804(5) 0.3852(3) 0.060(3) Uani 1 1 d . . .
H2A H 0.3135 0.1357 0.3904 0.072 Uiso 1 1 calc R . .
C3 C 0.3189(5) 0.2055(7) 0.3315(4) 0.075(3) Uani 1 1 d . . .
H3A H 0.3175 0.1778 0.3006 0.090 Uiso 1 1 calc R . .
C4 C 0.3233(5) 0.2721(8) 0.3234(5) 0.085(4) Uani 1 1 d . . .
H4A H 0.3240 0.2891 0.2872 0.102 Uiso 1 1 calc R . .
C5 C 0.3267(5) 0.3122(6) 0.3680(5) 0.082(4) Uani 1 1 d . . .
H5A H 0.3306 0.3568 0.3627 0.098 Uiso 1 1 calc R . .
C6 C 0.3244(4) 0.2871(5) 0.4212(4) 0.061(3) Uani 1 1 d . . .
H6A H 0.3267 0.3153 0.4517 0.073 Uiso 1 1 calc R . .
C7 C 0.3149(4) 0.1947(5) 0.4899(3) 0.050(2) Uani 1 1 d . . .
H7A H 0.3234 0.2302 0.5158 0.060 Uiso 1 1 calc R . .
H7B H 0.3514 0.1632 0.4949 0.060 Uiso 1 1 calc R . .
C8 C 0.2467(4) 0.1619(4) 0.5063(3) 0.0364(18) Uani 1 1 d . . .
H8A H 0.2396 0.1257 0.4802 0.044 Uiso 1 1 calc R . .
C9 C 0.2536(4) 0.1324(4) 0.5658(3) 0.045(2) Uani 1 1 d . . .
C10 C 0.1559(4) 0.2121(4) 0.4475(3) 0.0385(19) Uani 1 1 d . . .
H10A H 0.1918 0.2263 0.4222 0.046 Uiso 1 1 calc R . .
H10B H 0.1212 0.2457 0.4488 0.046 Uiso 1 1 calc R . .
C11 C 0.1250(4) 0.1499(4) 0.4259(3) 0.0370(19) Uani 1 1 d . . .
C12 C 0.1292(4) 0.1329(4) 0.3700(3) 0.047(2) Uani 1 1 d . . .
H12A H 0.1561 0.1568 0.3452 0.056 Uiso 1 1 calc R . .
C13 C 0.0928(5) 0.0800(5) 0.3515(4) 0.061(3) Uani 1 1 d . . .
H13A H 0.0949 0.0676 0.3139 0.074 Uiso 1 1 calc R . .
C14 C 0.0534(5) 0.0455(5) 0.3885(4) 0.058(2) Uani 1 1 d . . .
H14A H 0.0271 0.0105 0.3763 0.069 Uiso 1 1 calc R . .
C15 C 0.0537(4) 0.0636(4) 0.4440(4) 0.050(2) Uani 1 1 d . . .
H15A H 0.0289 0.0387 0.4696 0.059 Uiso 1 1 calc R . .
C16 C 0.1922(4) 0.2645(4) 0.5331(3) 0.0406(19) Uani 1 1 d . . .
H16A H 0.2138 0.2954 0.5079 0.049 Uiso 1 1 calc R . .
H16B H 0.2218 0.2589 0.5655 0.049 Uiso 1 1 calc R . .
C17 C 0.1241(4) 0.2915(4) 0.5523(3) 0.042(2) Uani 1 1 d . . .
C18 C 0.1136(5) 0.3572(5) 0.5579(4) 0.063(3) Uani 1 1 d . . .
H18A H 0.1478 0.3864 0.5480 0.076 Uiso 1 1 calc R . .
C19 C 0.0517(6) 0.3796(6) 0.5782(4) 0.078(3) Uani 1 1 d . . .
H19A H 0.0438 0.4239 0.5827 0.094 Uiso 1 1 calc R . .
C20 C 0.0023(5) 0.3347(6) 0.5916(4) 0.067(3) Uani 1 1 d . . .
H20A H -0.0397 0.3484 0.6056 0.081 Uiso 1 1 calc R . .
C21 C 0.0152(4) 0.2705(5) 0.5844(3) 0.054(2) Uani 1 1 d . . .
H21A H -0.0190 0.2408 0.5932 0.064 Uiso 1 1 calc R . .
C22 C -0.0288(4) 0.2110(5) 0.8248(3) 0.047(2) Uani 1 1 d . . .
C23 C -0.0367(4) 0.2758(5) 0.8386(4) 0.057(2) Uani 1 1 d . . .
H23A H -0.0394 0.3066 0.8101 0.068 Uiso 1 1 calc R . .
C24 C -0.0406(5) 0.2957(6) 0.8939(5) 0.072(3) Uani 1 1 d . . .
H24A H -0.0477 0.3394 0.9024 0.086 Uiso 1 1 calc R . .
C25 C -0.0342(5) 0.2516(7) 0.9358(4) 0.073(3) Uani 1 1 d . . .
H25A H -0.0344 0.2655 0.9730 0.088 Uiso 1 1 calc R . .
C26 C -0.0273(5) 0.1865(7) 0.9241(4) 0.076(3) Uani 1 1 d . . .
H26A H -0.0246 0.1563 0.9531 0.091 Uiso 1 1 calc R . .
C27 C -0.0244(4) 0.1660(5) 0.8675(4) 0.063(3) Uani 1 1 d . . .
H27A H -0.0195 0.1221 0.8590 0.076 Uiso 1 1 calc R . .
C28 C -0.0257(4) 0.1902(4) 0.7640(3) 0.043(2) Uani 1 1 d . . .
H28A H -0.0313 0.2286 0.7407 0.052 Uiso 1 1 calc R . .
H28B H -0.0644 0.1619 0.7566 0.052 Uiso 1 1 calc R . .
C29 C 0.0398(4) 0.1548(4) 0.7452(3) 0.0352(18) Uani 1 1 d . . .
H29A H 0.0445 0.1160 0.7688 0.042 Uiso 1 1 calc R . .
C30 C 0.0311(4) 0.1315(4) 0.6842(3) 0.0345(17) Uani 1 1 d . . .
C31 C 0.0983(4) 0.2567(4) 0.7255(3) 0.0390(19) Uani 1 1 d . . .
H31A H 0.0782 0.2855 0.7532 0.047 Uiso 1 1 calc R . .
H31B H 0.0679 0.2551 0.6933 0.047 Uiso 1 1 calc R . .
C32 C 0.1670(4) 0.2841(4) 0.7071(3) 0.0381(19) Uani 1 1 d . . .
C33 C 0.1770(5) 0.3502(4) 0.7042(4) 0.055(2) Uani 1 1 d . . .
H33A H 0.1426 0.3786 0.7154 0.065 Uiso 1 1 calc R . .
C34 C 0.2382(5) 0.3742(5) 0.6849(4) 0.067(3) Uani 1 1 d . . .
H34A H 0.2459 0.4187 0.6823 0.081 Uiso 1 1 calc R . .
C35 C 0.2875(5) 0.3302(5) 0.6695(4) 0.060(3) Uani 1 1 d . . .
H35A H 0.3294 0.3449 0.6561 0.072 Uiso 1 1 calc R . .
C36 C 0.2754(4) 0.2653(4) 0.6738(3) 0.047(2) Uani 1 1 d . . .
H36A H 0.3100 0.2364 0.6640 0.056 Uiso 1 1 calc R . .
C37 C 0.1338(4) 0.1951(4) 0.8067(3) 0.0364(18) Uani 1 1 d . . .
H37A H 0.0984 0.2083 0.8328 0.044 Uiso 1 1 calc R . .
H37B H 0.1696 0.2278 0.8075 0.044 Uiso 1 1 calc R . .
C38 C 0.1628(4) 0.1313(4) 0.8250(3) 0.0374(18) Uani 1 1 d . . .
C39 C 0.1605(4) 0.1119(5) 0.8807(3) 0.052(2) Uani 1 1 d . . .
H39A H 0.1358 0.1359 0.9068 0.062 Uiso 1 1 calc R . .
C40 C 0.1948(5) 0.0572(5) 0.8968(4) 0.065(3) Uani 1 1 d . . .
H40A H 0.1945 0.0438 0.9342 0.077 Uiso 1 1 calc R . .
C41 C 0.2295(5) 0.0224(5) 0.8569(4) 0.061(3) Uani 1 1 d . . .
H41A H 0.2544 -0.0143 0.8669 0.074 Uiso 1 1 calc R . .
C42 C 0.2271(4) 0.0426(4) 0.8017(4) 0.053(2) Uani 1 1 d . . .
H42A H 0.2489 0.0175 0.7745 0.063 Uiso 1 1 calc R . .
Cl1 Cl -0.04098(15) 0.44632(15) 0.72026(12) 0.0724(8) Uani 1 1 d . . .
O5 O -0.1019(11) 0.4251(15) 0.6967(19) 0.199(16) Uani 0.50 1 d P A 1
O6 O -0.067(2) 0.459(3) 0.7728(17) 0.26(3) Uani 0.50 1 d P A 1
O7 O 0.0275(11) 0.456(2) 0.7008(14) 0.194(16) Uani 0.50 1 d P A 1
O8 O 0.0034(11) 0.3940(9) 0.7240(6) 0.078(5) Uani 0.50 1 d P A 1
O5' O -0.0785(14) 0.4533(14) 0.6740(10) 0.114(8) Uani 0.50 1 d PU A 2
O6' O -0.0461(15) 0.4872(15) 0.7663(15) 0.104(12) Uani 0.50 1 d P A 2
O7' O -0.025(2) 0.5006(10) 0.6914(14) 0.197(14) Uani 0.50 1 d P A 2
O8' O -0.046(2) 0.3819(18) 0.7306(15) 0.201(15) Uani 0.50 1 d PU A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0314(6) 0.0617(9) 0.0251(5) 0.0032(6) -0.0004(5) -0.0022(6)
Mn2 0.0326(6) 0.0516(8) 0.0263(5) 0.0016(6) 0.0000(5) 0.0014(6)
Cl2 0.0628(15) 0.0743(17) 0.0426(12) 0.0027(12) -0.0119(11) -0.0028(13)
O1 0.033(3) 0.122(6) 0.039(3) 0.024(3) 0.005(3) 0.023(4)
O2 0.034(3) 0.064(4) 0.025(3) 0.010(3) 0.003(2) 0.001(3)
O3 0.031(3) 0.078(4) 0.035(3) -0.008(3) 0.000(2) -0.011(3)
O4 0.030(3) 0.065(4) 0.030(3) -0.003(3) 0.004(2) -0.003(3)
O1W 0.056(4) 0.087(5) 0.078(4) 0.027(4) -0.021(4) -0.005(4)
O2W 0.147(10) 0.175(11) 0.193(12) 0.023(9) 0.018(9) -0.019(9)
O3W 0.186(12) 0.197(13) 0.190(12) 0.035(10) -0.011(10) 0.070(10)
O4W 0.070(4) 0.047(4) 0.042(3) -0.003(3) -0.002(3) 0.007(3)
O5W 0.037(3) 0.078(4) 0.045(3) 0.007(3) 0.001(3) 0.005(3)
O6W 0.036(3) 0.090(5) 0.039(3) -0.001(3) 0.001(3) -0.012(3)
O9 0.135(8) 0.130(8) 0.108(7) 0.041(6) 0.067(6) 0.041(6)
O10 0.121(7) 0.164(9) 0.121(7) 0.036(7) -0.062(6) 0.022(7)
O11 0.101(6) 0.098(7) 0.168(9) -0.065(6) -0.059(6) -0.007(5)
O12 0.104(6) 0.086(5) 0.053(4) -0.016(4) 0.016(4) 0.003(5)
N1 0.038(4) 0.049(4) 0.037(3) 0.003(3) 0.001(3) 0.000(3)
N2 0.032(3) 0.045(4) 0.023(3) 0.004(3) -0.001(3) 0.003(3)
N3 0.039(4) 0.058(5) 0.033(4) -0.001(3) 0.002(3) 0.001(4)
N4 0.038(4) 0.053(5) 0.034(3) 0.003(3) 0.002(3) 0.005(3)
N5 0.038(4) 0.050(4) 0.032(3) -0.001(3) 0.002(3) -0.003(3)
N6 0.030(3) 0.039(4) 0.026(3) 0.004(3) -0.002(3) -0.004(3)
C1 0.024(4) 0.077(7) 0.042(5) 0.007(5) 0.006(3) -0.003(4)
C2 0.046(5) 0.091(8) 0.043(5) -0.002(5) 0.009(4) -0.006(5)
C3 0.046(6) 0.131(11) 0.047(6) -0.007(7) 0.008(5) 0.004(7)
C4 0.045(6) 0.152(13) 0.058(7) 0.048(8) 0.010(5) 0.003(7)
C5 0.047(6) 0.109(10) 0.090(9) 0.049(8) 0.002(6) 0.000(6)
C6 0.035(5) 0.080(8) 0.068(6) 0.008(6) 0.005(4) -0.009(5)
C7 0.034(5) 0.077(7) 0.038(4) 0.004(4) 0.005(4) -0.008(4)
C8 0.029(4) 0.053(5) 0.028(4) 0.001(4) 0.000(3) 0.003(4)
C9 0.036(4) 0.063(6) 0.035(4) -0.003(4) 0.002(4) 0.003(4)
C10 0.035(4) 0.049(5) 0.031(4) 0.006(4) 0.002(3) 0.002(4)
C11 0.032(4) 0.049(5) 0.030(4) 0.007(4) -0.006(3) 0.003(4)
C12 0.058(5) 0.055(6) 0.028(4) 0.005(4) 0.000(4) -0.001(5)
C13 0.091(8) 0.059(6) 0.033(5) -0.004(4) -0.004(5) -0.002(6)
C14 0.075(7) 0.051(6) 0.048(5) 0.000(5) -0.010(5) -0.009(5)
C15 0.052(5) 0.046(6) 0.050(5) 0.004(4) 0.000(4) -0.011(4)
C16 0.037(4) 0.049(5) 0.036(4) 0.004(4) 0.000(4) 0.001(4)
C17 0.046(5) 0.051(6) 0.029(4) 0.002(4) -0.002(4) 0.004(4)
C18 0.072(7) 0.047(6) 0.070(6) 0.000(5) 0.008(5) -0.006(5)
C19 0.081(8) 0.065(8) 0.088(8) -0.013(6) 0.014(6) 0.026(6)
C20 0.053(6) 0.085(8) 0.064(6) -0.015(6) 0.011(5) 0.013(6)
C21 0.043(5) 0.079(8) 0.039(5) -0.003(5) 0.007(4) 0.010(5)
C22 0.025(4) 0.081(7) 0.037(4) -0.006(5) 0.008(3) -0.002(4)
C23 0.040(5) 0.075(7) 0.056(6) -0.018(5) 0.004(4) 0.005(5)
C24 0.053(6) 0.094(9) 0.069(7) -0.034(7) 0.001(5) -0.006(6)
C25 0.044(6) 0.125(11) 0.051(6) -0.033(7) 0.004(5) -0.012(6)
C26 0.056(6) 0.129(11) 0.043(6) 0.011(6) 0.015(5) -0.016(7)
C27 0.050(6) 0.091(8) 0.049(5) 0.002(5) 0.007(4) -0.004(5)
C28 0.029(4) 0.062(6) 0.038(4) -0.003(4) 0.005(3) 0.001(4)
C29 0.031(4) 0.045(5) 0.029(4) -0.004(4) 0.001(3) -0.004(4)
C30 0.035(4) 0.038(5) 0.031(4) 0.000(3) -0.002(3) -0.002(4)
C31 0.032(4) 0.049(5) 0.036(4) -0.003(4) -0.001(3) 0.000(4)
C32 0.041(5) 0.050(5) 0.024(4) 0.000(4) 0.002(3) 0.002(4)
C33 0.064(6) 0.044(6) 0.056(5) 0.005(4) 0.006(5) 0.003(5)
C34 0.072(7) 0.052(6) 0.078(7) 0.007(5) 0.018(6) -0.014(6)
C35 0.053(6) 0.069(7) 0.059(6) 0.011(5) 0.009(5) -0.014(5)
C36 0.040(5) 0.057(6) 0.043(5) -0.001(4) 0.000(4) -0.009(4)
C37 0.033(4) 0.047(5) 0.029(4) -0.008(4) -0.002(3) -0.004(4)
C38 0.024(4) 0.054(5) 0.034(4) 0.000(4) -0.003(3) -0.001(4)
C39 0.054(6) 0.065(6) 0.036(5) 0.002(4) 0.001(4) 0.005(5)
C40 0.069(7) 0.090(8) 0.035(5) 0.017(5) 0.000(5) 0.005(6)
C41 0.065(6) 0.071(7) 0.048(5) 0.022(5) -0.008(5) 0.010(5)
C42 0.047(5) 0.056(6) 0.055(5) 0.002(5) 0.003(4) 0.010(5)
Cl1 0.0756(19) 0.075(2) 0.0669(17) -0.0107(15) -0.0129(14) 0.0116(15)
O5 0.065(14) 0.17(3) 0.36(5) -0.08(3) -0.09(2) -0.034(15)
O6 0.25(5) 0.44(8) 0.08(2) 0.01(3) 0.05(3) 0.23(5)
O7 0.087(16) 0.32(4) 0.18(3) -0.16(3) 0.046(16) -0.07(2)
O8 0.077(12) 0.070(11) 0.086(10) -0.004(8) -0.008(9) 0.067(10)
O5' 0.114(8) 0.114(8) 0.113(8) 0.001(2) -0.002(2) 0.001(2)
O6' 0.074(13) 0.110(16) 0.13(3) -0.087(19) -0.004(14) -0.002(12)
O7' 0.32(4) 0.055(13) 0.22(3) 0.051(17) 0.03(3) -0.02(2)
O8' 0.201(15) 0.200(15) 0.201(15) 0.000(2) 0.000(2) 0.000(2)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.177(5) . ?
Mn1 O6W 2.197(5) . ?
Mn1 N3 2.261(7) . ?
Mn1 N1 2.281(6) . ?
Mn1 O4 2.306(5) . ?
Mn1 N2 2.428(6) . ?
Mn2 O5W 2.208(5) . ?
Mn2 O4 2.261(5) . ?
Mn2 O4W 2.274(6) . ?
Mn2 N4 2.302(6) . ?
Mn2 N5 2.305(7) . ?
Mn2 O2 2.321(5) . ?
Mn2 N6 2.430(6) . ?
Cl2 O11 1.385(7) . ?
Cl2 O9 1.391(8) . ?
Cl2 O10 1.394(8) . ?
Cl2 O12 1.457(7) . ?
O1 C9 1.220(9) . ?
O2 C9 1.288(9) . ?
O3 C30 1.237(8) . ?
O4 C30 1.276(8) . ?
N1 C11 1.341(9) . ?
N1 C15 1.352(10) . ?
N2 C16 1.458(9) . ?
N2 C8 1.473(9) . ?
N2 C10 1.475(8) . ?
N3 C21 1.345(10) . ?
N3 C17 1.346(10) . ?
N4 C38 1.328(9) . ?
N4 C42 1.347(10) . ?
N5 C32 1.333(9) . ?
N5 C36 1.365(9) . ?
N6 C31 1.457(9) . ?
N6 C37 1.478(8) . ?
N6 C29 1.484(9) . ?
C1 C2 1.368(12) . ?
C1 C6 1.390(12) . ?
C1 C7 1.504(11) . ?
C2 C3 1.379(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(16) . ?
C3 H3A 0.9300 . ?
C4 C5 1.345(16) . ?
C4 H4A 0.9300 . ?
C5 C6 1.365(13) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.545(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.546(10) . ?
C8 H8A 0.9800 . ?
C10 C11 1.505(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.377(10) . ?
C12 C13 1.373(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.368(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.373(11) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.513(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.373(12) . ?
C18 C19 1.381(13) . ?
C18 H18A 0.9300 . ?
C19 C20 1.374(14) . ?
C19 H19A 0.9300 . ?
C20 C21 1.356(13) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C27 1.375(12) . ?
C22 C23 1.381(12) . ?
C22 C28 1.509(10) . ?
C23 C24 1.379(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.353(15) . ?
C24 H24A 0.9300 . ?
C25 C26 1.374(15) . ?
C25 H25A 0.9300 . ?
C26 C27 1.412(13) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.540(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.536(9) . ?
C29 H29A 0.9800 . ?
C31 C32 1.519(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.375(11) . ?
C33 C34 1.373(12) . ?
C33 H33A 0.9300 . ?
C34 C35 1.372(13) . ?
C34 H34A 0.9300 . ?
C35 C36 1.360(12) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.494(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.382(10) . ?
C39 C40 1.366(12) . ?
C39 H39A 0.9300 . ?
C40 C41 1.368(12) . ?
C40 H40A 0.9300 . ?
C41 C42 1.378(11) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
Cl1 O5' 1.33(3) . ?
Cl1 O7' 1.35(2) . ?
Cl1 O8' 1.35(4) . ?
Cl1 O6 1.37(4) . ?
Cl1 O6' 1.38(3) . ?
Cl1 O8 1.385(12) . ?
Cl1 O5 1.388(17) . ?
Cl1 O7 1.43(2) . ?
O7 O8 1.46(4) . ?
O5' O7' 1.49(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O6W 146.4(2) . . ?
O2 Mn1 N3 102.9(2) . . ?
O6W Mn1 N3 91.6(2) . . ?
O2 Mn1 N1 119.7(2) . . ?
O6W Mn1 N1 83.5(2) . . ?
N3 Mn1 N1 106.7(2) . . ?
O2 Mn1 O4 71.68(17) . . ?
O6W Mn1 O4 79.47(18) . . ?
N3 Mn1 O4 86.0(2) . . ?
N1 Mn1 O4 159.0(2) . . ?
O2 Mn1 N2 69.62(18) . . ?
O6W Mn1 N2 143.9(2) . . ?
N3 Mn1 N2 71.6(2) . . ?
N1 Mn1 N2 71.9(2) . . ?
O4 Mn1 N2 128.78(19) . . ?
O5W Mn2 O4 151.5(2) . . ?
O5W Mn2 O4W 87.9(2) . . ?
O4 Mn2 O4W 80.6(2) . . ?
O5W Mn2 N4 85.1(2) . . ?
O4 Mn2 N4 118.3(2) . . ?
O4W Mn2 N4 81.2(2) . . ?
O5W Mn2 N5 86.9(2) . . ?
O4 Mn2 N5 99.7(2) . . ?
O4W Mn2 N5 169.2(2) . . ?
N4 Mn2 N5 107.7(2) . . ?
O5W Mn2 O2 82.82(19) . . ?
O4 Mn2 O2 69.94(17) . . ?
O4W Mn2 O2 82.7(2) . . ?
N4 Mn2 O2 160.1(2) . . ?
N5 Mn2 O2 87.3(2) . . ?
O5W Mn2 N6 139.5(2) . . ?
O4 Mn2 N6 67.81(18) . . ?
O4W Mn2 N6 119.0(2) . . ?
N4 Mn2 N6 71.3(2) . . ?
N5 Mn2 N6 70.5(2) . . ?
O2 Mn2 N6 127.27(19) . . ?
O11 Cl2 O9 111.6(6) . . ?
O11 Cl2 O10 109.4(6) . . ?
O9 Cl2 O10 110.1(6) . . ?
O11 Cl2 O12 109.0(5) . . ?
O9 Cl2 O12 107.1(5) . . ?
O10 Cl2 O12 109.6(5) . . ?
C9 O2 Mn1 119.3(4) . . ?
C9 O2 Mn2 130.2(5) . . ?
Mn1 O2 Mn2 110.3(2) . . ?
C30 O4 Mn2 117.5(4) . . ?
C30 O4 Mn1 134.5(4) . . ?
Mn2 O4 Mn1 107.89(19) . . ?
C11 N1 C15 117.1(7) . . ?
C11 N1 Mn1 118.4(5) . . ?
C15 N1 Mn1 123.9(5) . . ?
C16 N2 C8 113.3(6) . . ?
C16 N2 C10 110.5(6) . . ?
C8 N2 C10 114.8(5) . . ?
C16 N2 Mn1 106.7(4) . . ?
C8 N2 Mn1 104.7(4) . . ?
C10 N2 Mn1 106.1(4) . . ?
C21 N3 C17 117.7(8) . . ?
C21 N3 Mn1 123.6(6) . . ?
C17 N3 Mn1 118.7(5) . . ?
C38 N4 C42 117.3(7) . . ?
C38 N4 Mn2 118.7(5) . . ?
C42 N4 Mn2 123.9(5) . . ?
C32 N5 C36 116.7(7) . . ?
C32 N5 Mn2 119.1(5) . . ?
C36 N5 Mn2 124.2(6) . . ?
C31 N6 C37 110.5(6) . . ?
C31 N6 C29 111.7(6) . . ?
C37 N6 C29 114.5(5) . . ?
C31 N6 Mn2 108.0(4) . . ?
C37 N6 Mn2 105.6(4) . . ?
C29 N6 Mn2 105.9(4) . . ?
C2 C1 C6 117.8(8) . . ?
C2 C1 C7 121.6(9) . . ?
C6 C1 C7 120.6(8) . . ?
C1 C2 C3 120.5(11) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 C4 120.0(11) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0(10) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 119.8(12) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C1 121.8(11) . . ?
C5 C6 H6A 119.1 . . ?
C1 C6 H6A 119.1 . . ?
C1 C7 C8 115.6(6) . . ?
C1 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
C1 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
N2 C8 C7 117.3(7) . . ?
N2 C8 C9 108.9(6) . . ?
C7 C8 C9 109.1(6) . . ?
N2 C8 H8A 107.0 . . ?
C7 C8 H8A 107.0 . . ?
C9 C8 H8A 107.0 . . ?
O1 C9 O2 124.6(7) . . ?
O1 C9 C8 118.9(7) . . ?
O2 C9 C8 116.5(7) . . ?
N2 C10 C11 110.5(6) . . ?
N2 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N1 C11 C12 122.8(8) . . ?
N1 C11 C10 115.5(6) . . ?
C12 C11 C10 121.4(7) . . ?
C13 C12 C11 118.7(8) . . ?
C13 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C14 C13 C12 119.8(8) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C13 C14 C15 118.4(9) . . ?
C13 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
N1 C15 C14 123.1(8) . . ?
N1 C15 H15A 118.5 . . ?
C14 C15 H15A 118.5 . . ?
N2 C16 C17 111.9(6) . . ?
N2 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N3 C17 C18 121.9(8) . . ?
N3 C17 C16 116.6(7) . . ?
C18 C17 C16 121.4(8) . . ?
C17 C18 C19 119.5(9) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C20 C19 C18 118.3(10) . . ?
C20 C19 H19A 120.9 . . ?
C18 C19 H19A 120.9 . . ?
C21 C20 C19 119.5(9) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
N3 C21 C20 123.0(9) . . ?
N3 C21 H21A 118.5 . . ?
C20 C21 H21A 118.5 . . ?
C27 C22 C23 118.7(8) . . ?
C27 C22 C28 120.9(9) . . ?
C23 C22 C28 120.3(8) . . ?
C24 C23 C22 121.3(10) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C25 C24 C23 119.7(11) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 120.9(10) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C25 C26 C27 119.2(10) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
C22 C27 C26 120.0(11) . . ?
C22 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C28 C29 116.4(6) . . ?
C22 C28 H28A 108.2 . . ?
C29 C28 H28A 108.2 . . ?
C22 C28 H28B 108.2 . . ?
C29 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
N6 C29 C30 108.5(6) . . ?
N6 C29 C28 116.8(6) . . ?
C30 C29 C28 109.3(6) . . ?
N6 C29 H29A 107.3 . . ?
C30 C29 H29A 107.3 . . ?
C28 C29 H29A 107.3 . . ?
O3 C30 O4 124.1(6) . . ?
O3 C30 C29 118.8(6) . . ?
O4 C30 C29 117.1(6) . . ?
N6 C31 C32 112.1(6) . . ?
N6 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
N6 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N5 C32 C33 123.1(8) . . ?
N5 C32 C31 116.4(7) . . ?
C33 C32 C31 120.5(7) . . ?
C34 C33 C32 119.8(9) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C35 C34 C33 117.7(9) . . ?
C35 C34 H34A 121.1 . . ?
C33 C34 H34A 121.1 . . ?
C36 C35 C34 120.3(9) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 N5 122.4(8) . . ?
C35 C36 H36A 118.8 . . ?
N5 C36 H36A 118.8 . . ?
N6 C37 C38 112.0(6) . . ?
N6 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
N6 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N4 C38 C39 122.8(8) . . ?
N4 C38 C37 115.8(6) . . ?
C39 C38 C37 121.3(7) . . ?
C40 C39 C38 119.3(8) . . ?
C40 C39 H39A 120.3 . . ?
C38 C39 H39A 120.3 . . ?
C39 C40 C41 118.7(8) . . ?
C39 C40 H40A 120.7 . . ?
C41 C40 H40A 120.7 . . ?
C40 C41 C42 119.1(9) . . ?
C40 C41 H41A 120.5 . . ?
C42 C41 H41A 120.5 . . ?
N4 C42 C41 122.7(8) . . ?
N4 C42 H42A 118.7 . . ?
C41 C42 H42A 118.7 . . ?
O5' Cl1 O7' 67.8(16) . . ?
O5' Cl1 O8' 102.7(19) . . ?
O7' Cl1 O8' 157(2) . . ?
O5' Cl1 O6 122(2) . . ?
O7' Cl1 O6 113(3) . . ?
O8' Cl1 O6 90(3) . . ?
O5' Cl1 O6' 123(2) . . ?
O7' Cl1 O6' 85(2) . . ?
O8' Cl1 O6' 116(2) . . ?
O6 Cl1 O6' 31(3) . . ?
O5' Cl1 O8 118.9(13) . . ?
O7' Cl1 O8 121.7(18) . . ?
O8' Cl1 O8 43.2(14) . . ?
O6 Cl1 O8 109(2) . . ?
O6' Cl1 O8 117.8(18) . . ?
O5' Cl1 O5 39.3(17) . . ?
O7' Cl1 O5 105(2) . . ?
O8' Cl1 O5 72.9(19) . . ?
O6 Cl1 O5 96(3) . . ?
O6' Cl1 O5 116.7(19) . . ?
O8 Cl1 O5 108.7(14) . . ?
O5' Cl1 O7 103.6(18) . . ?
O7' Cl1 O7 60.0(18) . . ?
O8' Cl1 O7 105(2) . . ?
O6 Cl1 O7 128(2) . . ?
O6' Cl1 O7 104.0(15) . . ?
O8 Cl1 O7 62.5(18) . . ?
O5 Cl1 O7 135.8(19) . . ?
Cl1 O7 O8 57.3(13) . . ?
Cl1 O8 O7 60.3(12) . . ?
Cl1 O5' O7' 56.7(15) . . ?
Cl1 O7' O5' 55.5(14) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6W Mn1 O2 C9 148.4(6) . . . . ?
N3 Mn1 O2 C9 -98.0(6) . . . . ?
N1 Mn1 O2 C9 20.0(7) . . . . ?
O4 Mn1 O2 C9 -179.4(7) . . . . ?
N2 Mn1 O2 C9 -33.6(6) . . . . ?
O6W Mn1 O2 Mn2 -35.1(5) . . . . ?
N3 Mn1 O2 Mn2 78.4(3) . . . . ?
N1 Mn1 O2 Mn2 -163.6(2) . . . . ?
O4 Mn1 O2 Mn2 -2.9(2) . . . . ?
N2 Mn1 O2 Mn2 142.8(3) . . . . ?
O5W Mn2 O2 C9 -9.6(7) . . . . ?
O4 Mn2 O2 C9 178.9(8) . . . . ?
O4W Mn2 O2 C9 -98.4(7) . . . . ?
N4 Mn2 O2 C9 -62.6(10) . . . . ?
N5 Mn2 O2 C9 77.6(7) . . . . ?
N6 Mn2 O2 C9 140.5(7) . . . . ?
O5W Mn2 O2 Mn1 174.5(3) . . . . ?
O4 Mn2 O2 Mn1 3.0(2) . . . . ?
O4W Mn2 O2 Mn1 85.7(3) . . . . ?
N4 Mn2 O2 Mn1 121.5(6) . . . . ?
N5 Mn2 O2 Mn1 -98.4(3) . . . . ?
N6 Mn2 O2 Mn1 -35.4(4) . . . . ?
O5W Mn2 O4 C30 157.4(5) . . . . ?
O4W Mn2 O4 C30 89.8(6) . . . . ?
N4 Mn2 O4 C30 15.2(6) . . . . ?
N5 Mn2 O4 C30 -101.1(6) . . . . ?
O2 Mn2 O4 C30 175.4(6) . . . . ?
N6 Mn2 O4 C30 -36.9(5) . . . . ?
O5W Mn2 O4 Mn1 -20.9(6) . . . . ?
O4W Mn2 O4 Mn1 -88.4(2) . . . . ?
N4 Mn2 O4 Mn1 -163.0(2) . . . . ?
N5 Mn2 O4 Mn1 80.7(3) . . . . ?
O2 Mn2 O4 Mn1 -2.8(2) . . . . ?
N6 Mn2 O4 Mn1 144.9(3) . . . . ?
O2 Mn1 O4 C30 -174.8(8) . . . . ?
O6W Mn1 O4 C30 -12.3(7) . . . . ?
N3 Mn1 O4 C30 80.1(7) . . . . ?
N1 Mn1 O4 C30 -48.5(10) . . . . ?
N2 Mn1 O4 C30 142.6(7) . . . . ?
O2 Mn1 O4 Mn2 3.0(2) . . . . ?
O6W Mn1 O4 Mn2 165.5(3) . . . . ?
N3 Mn1 O4 Mn2 -102.1(3) . . . . ?
N1 Mn1 O4 Mn2 129.3(5) . . . . ?
N2 Mn1 O4 Mn2 -39.6(4) . . . . ?
O2 Mn1 N1 C11 -60.0(6) . . . . ?
O6W Mn1 N1 C11 145.9(6) . . . . ?
N3 Mn1 N1 C11 56.1(6) . . . . ?
O4 Mn1 N1 C11 -178.4(5) . . . . ?
N2 Mn1 N1 C11 -7.4(5) . . . . ?
O2 Mn1 N1 C15 111.1(6) . . . . ?
O6W Mn1 N1 C15 -43.0(6) . . . . ?
N3 Mn1 N1 C15 -132.8(6) . . . . ?
O4 Mn1 N1 C15 -7.3(10) . . . . ?
N2 Mn1 N1 C15 163.7(7) . . . . ?
O2 Mn1 N2 C16 -81.7(4) . . . . ?
O6W Mn1 N2 C16 96.4(5) . . . . ?
N3 Mn1 N2 C16 30.3(4) . . . . ?
N1 Mn1 N2 C16 145.7(5) . . . . ?
O4 Mn1 N2 C16 -38.5(5) . . . . ?
O2 Mn1 N2 C8 38.6(4) . . . . ?
O6W Mn1 N2 C8 -143.3(4) . . . . ?
N3 Mn1 N2 C8 150.7(5) . . . . ?
N1 Mn1 N2 C8 -94.0(4) . . . . ?
O4 Mn1 N2 C8 81.9(5) . . . . ?
O2 Mn1 N2 C10 160.4(5) . . . . ?
O6W Mn1 N2 C10 -21.5(6) . . . . ?
N3 Mn1 N2 C10 -87.5(5) . . . . ?
N1 Mn1 N2 C10 27.8(4) . . . . ?
O4 Mn1 N2 C10 -156.3(4) . . . . ?
O2 Mn1 N3 C21 -131.3(6) . . . . ?
O6W Mn1 N3 C21 18.2(6) . . . . ?
N1 Mn1 N3 C21 101.9(6) . . . . ?
O4 Mn1 N3 C21 -61.2(6) . . . . ?
N2 Mn1 N3 C21 165.6(6) . . . . ?
O2 Mn1 N3 C17 46.3(6) . . . . ?
O6W Mn1 N3 C17 -164.2(5) . . . . ?
N1 Mn1 N3 C17 -80.5(6) . . . . ?
O4 Mn1 N3 C17 116.5(5) . . . . ?
N2 Mn1 N3 C17 -16.7(5) . . . . ?
O5W Mn2 N4 C38 134.6(6) . . . . ?
O4 Mn2 N4 C38 -62.5(6) . . . . ?
O4W Mn2 N4 C38 -136.8(6) . . . . ?
N5 Mn2 N4 C38 49.5(6) . . . . ?
O2 Mn2 N4 C38 -172.7(5) . . . . ?
N6 Mn2 N4 C38 -12.0(5) . . . . ?
O5W Mn2 N4 C42 -47.8(6) . . . . ?
O4 Mn2 N4 C42 115.1(6) . . . . ?
O4W Mn2 N4 C42 40.8(6) . . . . ?
N5 Mn2 N4 C42 -133.0(6) . . . . ?
O2 Mn2 N4 C42 4.8(11) . . . . ?
N6 Mn2 N4 C42 165.6(7) . . . . ?
O5W Mn2 N5 C32 -163.0(5) . . . . ?
O4 Mn2 N5 C32 44.9(5) . . . . ?
O4W Mn2 N5 C32 136.0(11) . . . . ?
N4 Mn2 N5 C32 -79.1(6) . . . . ?
O2 Mn2 N5 C32 114.1(5) . . . . ?
N6 Mn2 N5 C32 -17.2(5) . . . . ?
O5W Mn2 N5 C36 20.1(6) . . . . ?
O4 Mn2 N5 C36 -131.9(6) . . . . ?
O4W Mn2 N5 C36 -40.9(15) . . . . ?
N4 Mn2 N5 C36 104.0(6) . . . . ?
O2 Mn2 N5 C36 -62.8(6) . . . . ?
N6 Mn2 N5 C36 165.9(6) . . . . ?
O5W Mn2 N6 C31 89.8(5) . . . . ?
O4 Mn2 N6 C31 -79.8(4) . . . . ?
O4W Mn2 N6 C31 -144.5(4) . . . . ?
N4 Mn2 N6 C31 147.4(5) . . . . ?
N5 Mn2 N6 C31 29.9(4) . . . . ?
O2 Mn2 N6 C31 -40.7(5) . . . . ?
O5W Mn2 N6 C37 -28.5(6) . . . . ?
O4 Mn2 N6 C37 161.9(5) . . . . ?
O4W Mn2 N6 C37 97.2(4) . . . . ?
N4 Mn2 N6 C37 29.1(4) . . . . ?
N5 Mn2 N6 C37 -88.3(4) . . . . ?
O2 Mn2 N6 C37 -159.0(4) . . . . ?
O5W Mn2 N6 C29 -150.4(4) . . . . ?
O4 Mn2 N6 C29 40.0(4) . . . . ?
O4W Mn2 N6 C29 -24.7(5) . . . . ?
N4 Mn2 N6 C29 -92.8(4) . . . . ?
N5 Mn2 N6 C29 149.8(5) . . . . ?
O2 Mn2 N6 C29 79.2(5) . . . . ?
C6 C1 C2 C3 -1.1(13) . . . . ?
C7 C1 C2 C3 178.9(8) . . . . ?
C1 C2 C3 C4 -0.1(14) . . . . ?
C2 C3 C4 C5 1.3(16) . . . . ?
C3 C4 C5 C6 -1.3(16) . . . . ?
C4 C5 C6 C1 0.0(15) . . . . ?
C2 C1 C6 C5 1.2(13) . . . . ?
C7 C1 C6 C5 -178.9(8) . . . . ?
C2 C1 C7 C8 -65.7(11) . . . . ?
C6 C1 C7 C8 114.4(9) . . . . ?
C16 N2 C8 C7 -49.2(8) . . . . ?
C10 N2 C8 C7 79.0(8) . . . . ?
Mn1 N2 C8 C7 -165.1(5) . . . . ?
C16 N2 C8 C9 75.2(8) . . . . ?
C10 N2 C8 C9 -156.6(6) . . . . ?
Mn1 N2 C8 C9 -40.7(6) . . . . ?
C1 C7 C8 N2 -60.9(10) . . . . ?
C1 C7 C8 C9 174.8(7) . . . . ?
Mn1 O2 C9 O1 -157.8(7) . . . . ?
Mn2 O2 C9 O1 26.6(13) . . . . ?
Mn1 O2 C9 C8 21.1(10) . . . . ?
Mn2 O2 C9 C8 -154.5(5) . . . . ?
N2 C8 C9 O1 -163.4(8) . . . . ?
C7 C8 C9 O1 -34.2(11) . . . . ?
N2 C8 C9 O2 17.7(10) . . . . ?
C7 C8 C9 O2 146.8(8) . . . . ?
C16 N2 C10 C11 -159.9(6) . . . . ?
C8 N2 C10 C11 70.5(8) . . . . ?
Mn1 N2 C10 C11 -44.6(6) . . . . ?
C15 N1 C11 C12 -1.0(11) . . . . ?
Mn1 N1 C11 C12 170.6(6) . . . . ?
C15 N1 C11 C10 173.1(7) . . . . ?
Mn1 N1 C11 C10 -15.3(8) . . . . ?
N2 C10 C11 N1 42.1(9) . . . . ?
N2 C10 C11 C12 -143.7(7) . . . . ?
N1 C11 C12 C13 1.8(12) . . . . ?
C10 C11 C12 C13 -171.9(8) . . . . ?
C11 C12 C13 C14 0.1(14) . . . . ?
C12 C13 C14 C15 -2.5(14) . . . . ?
C11 N1 C15 C14 -1.6(12) . . . . ?
Mn1 N1 C15 C14 -172.8(7) . . . . ?
C13 C14 C15 N1 3.4(14) . . . . ?
C8 N2 C16 C17 -155.5(6) . . . . ?
C10 N2 C16 C17 74.1(7) . . . . ?
Mn1 N2 C16 C17 -40.9(7) . . . . ?
C21 N3 C17 C18 -0.6(11) . . . . ?
Mn1 N3 C17 C18 -178.4(6) . . . . ?
C21 N3 C17 C16 177.5(7) . . . . ?
Mn1 N3 C17 C16 -0.4(9) . . . . ?
N2 C16 C17 N3 30.0(9) . . . . ?
N2 C16 C17 C18 -151.9(8) . . . . ?
N3 C17 C18 C19 1.2(14) . . . . ?
C16 C17 C18 C19 -176.8(8) . . . . ?
C17 C18 C19 C20 -0.7(15) . . . . ?
C18 C19 C20 C21 -0.3(16) . . . . ?
C17 N3 C21 C20 -0.5(12) . . . . ?
Mn1 N3 C21 C20 177.2(7) . . . . ?
C19 C20 C21 N3 0.9(15) . . . . ?
C27 C22 C23 C24 -0.4(13) . . . . ?
C28 C22 C23 C24 179.0(8) . . . . ?
C22 C23 C24 C25 2.5(14) . . . . ?
C23 C24 C25 C26 -3.4(15) . . . . ?
C24 C25 C26 C27 2.4(15) . . . . ?
C23 C22 C27 C26 -0.6(13) . . . . ?
C28 C22 C27 C26 179.9(8) . . . . ?
C25 C26 C27 C22 -0.3(14) . . . . ?
C27 C22 C28 C29 -59.9(10) . . . . ?
C23 C22 C28 C29 120.6(9) . . . . ?
C31 N6 C29 C30 76.3(7) . . . . ?
C37 N6 C29 C30 -157.1(6) . . . . ?
Mn2 N6 C29 C30 -41.1(6) . . . . ?
C31 N6 C29 C28 -47.7(8) . . . . ?
C37 N6 C29 C28 78.9(8) . . . . ?
Mn2 N6 C29 C28 -165.1(5) . . . . ?
C22 C28 C29 N6 -62.0(9) . . . . ?
C22 C28 C29 C30 174.5(7) . . . . ?
Mn2 O4 C30 O3 -153.9(6) . . . . ?
Mn1 O4 C30 O3 23.7(12) . . . . ?
Mn2 O4 C30 C29 25.8(9) . . . . ?
Mn1 O4 C30 C29 -156.6(5) . . . . ?
N6 C29 C30 O3 -166.5(7) . . . . ?
C28 C29 C30 O3 -38.1(10) . . . . ?
N6 C29 C30 O4 13.8(9) . . . . ?
C28 C29 C30 O4 142.2(7) . . . . ?
C37 N6 C31 C32 75.1(7) . . . . ?
C29 N6 C31 C32 -156.2(6) . . . . ?
Mn2 N6 C31 C32 -40.1(7) . . . . ?
C36 N5 C32 C33 1.0(11) . . . . ?
Mn2 N5 C32 C33 -176.1(6) . . . . ?
C36 N5 C32 C31 178.1(6) . . . . ?
Mn2 N5 C32 C31 1.0(8) . . . . ?
N6 C31 C32 N5 28.1(9) . . . . ?
N6 C31 C32 C33 -154.7(7) . . . . ?
N5 C32 C33 C34 0.2(13) . . . . ?
C31 C32 C33 C34 -176.8(8) . . . . ?
C32 C33 C34 C35 -0.6(14) . . . . ?
C33 C34 C35 C36 -0.2(15) . . . . ?
C34 C35 C36 N5 1.6(14) . . . . ?
C32 N5 C36 C35 -1.9(11) . . . . ?
Mn2 N5 C36 C35 175.0(6) . . . . ?
C31 N6 C37 C38 -160.8(6) . . . . ?
C29 N6 C37 C38 72.0(8) . . . . ?
Mn2 N6 C37 C38 -44.2(6) . . . . ?
C42 N4 C38 C39 -2.0(11) . . . . ?
Mn2 N4 C38 C39 175.7(6) . . . . ?
C42 N4 C38 C37 173.6(7) . . . . ?
Mn2 N4 C38 C37 -8.7(8) . . . . ?
N6 C37 C38 N4 37.7(9) . . . . ?
N6 C37 C38 C39 -146.6(7) . . . . ?
N4 C38 C39 C40 3.3(13) . . . . ?
C37 C38 C39 C40 -172.0(8) . . . . ?
C38 C39 C40 C41 -1.2(14) . . . . ?
C39 C40 C41 C42 -1.9(15) . . . . ?
C38 N4 C42 C41 -1.3(12) . . . . ?
Mn2 N4 C42 C41 -178.8(7) . . . . ?
C40 C41 C42 N4 3.3(15) . . . . ?
O5' Cl1 O7 O8 -115.7(16) . . . . ?
O7' Cl1 O7 O8 -170(2) . . . . ?
O8' Cl1 O7 O8 -8(2) . . . . ?
O6 Cl1 O7 O8 93(3) . . . . ?
O6' Cl1 O7 O8 114(2) . . . . ?
O5 Cl1 O7 O8 -89(3) . . . . ?
O5' Cl1 O8 O7 90.9(19) . . . . ?
O7' Cl1 O8 O7 11(2) . . . . ?
O8' Cl1 O8 O7 168(3) . . . . ?
O6 Cl1 O8 O7 -124(3) . . . . ?
O6' Cl1 O8 O7 -91.9(19) . . . . ?
O5 Cl1 O8 O7 133(2) . . . . ?
O8' Cl1 O5' O7' -158(2) . . . . ?
O6 Cl1 O5' O7' 104(3) . . . . ?
O6' Cl1 O5' O7' 68(2) . . . . ?
O8 Cl1 O5' O7' -115(2) . . . . ?
O5 Cl1 O5' O7' 161(4) . . . . ?
O7 Cl1 O5' O7' -49.2(18) . . . . ?
O8' Cl1 O7' O5' 69(6) . . . . ?
O6 Cl1 O7' O5' -117(2) . . . . ?
O6' Cl1 O7' O5' -129(2) . . . . ?
O8 Cl1 O7' O5' 111.1(18) . . . . ?
O5 Cl1 O7' O5' -13(3) . . . . ?
O7 Cl1 O7' O5' 122(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.690
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.097