# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1425706'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H31 Cl Mn N6 O4 S2'
_chemical_formula_weight         598.04

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   9.1058(4)
_cell_length_b                   21.8162(9)
_cell_length_c                   14.3490(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.9080(10)
_cell_angle_gamma                90
_cell_volume                     2823.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_detail    'SADABS, BRUKER (2009)'
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  0.755

_exptl_absorpt_process_details   ?

_exptl_absorpt_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  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32565
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.710
_diffrn_reflns_theta_max         25.567
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5273
_reflns_number_gt                4223
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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    ORTEP
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+0.8563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5273
_refine_ls_number_parameters     395
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.022
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.34029(3) 0.30581(2) 0.27015(2) 0.04961(12) Uani 1 1 d . . . . .
Cl1 Cl 0.93337(8) 0.50149(4) 0.10960(5) 0.0854(2) Uani 1 1 d . . . . .
O1W O 0.4737(2) 0.23234(8) 0.19372(12) 0.0676(5) Uani 1 1 d . . . . .
H2W H 0.521(4) 0.2457(14) 0.147(2) 0.101 Uiso 1 1 d . U . . .
H1W H 0.522(4) 0.2020(15) 0.212(2) 0.101 Uiso 1 1 d . U . . .
O1 O 0.53595(17) 0.35775(7) 0.30987(9) 0.0584(4) Uani 1 1 d . . . . .
N1 N 0.3415(2) 0.35630(9) 0.13694(12) 0.0565(5) Uani 1 1 d . . . . .
N2 N 0.70473(18) 0.38414(8) 0.46570(10) 0.0461(4) Uani 1 1 d . . . . .
H2 H 0.6308 0.3634 0.4384 0.055 Uiso 1 1 calc R U . . .
C1 C 0.6187(2) 0.39059(9) 0.26491(12) 0.0415(4) Uani 1 1 d . . . . .
C2 C 0.7531(2) 0.41608(8) 0.31307(12) 0.0398(4) Uani 1 1 d . . . . .
C3 C 0.8502(2) 0.44969(10) 0.26518(14) 0.0484(5) Uani 1 1 d . . . . .
H3 H 0.9380 0.4652 0.2973 0.058 Uiso 1 1 calc R U . . .
C4 C 0.8147(2) 0.45942(10) 0.17055(14) 0.0516(5) Uani 1 1 d . . . . .
C5 C 0.6822(2) 0.43838(9) 0.12257(13) 0.0501(5) Uani 1 1 d . . . . .
H5 H 0.6592 0.4469 0.0587 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5833(2) 0.40516(9) 0.16663(12) 0.0438(5) Uani 1 1 d . . . . .
C7 C 0.4439(3) 0.38891(10) 0.11053(14) 0.0541(5) Uani 1 1 d . . . . .
H7 H 0.4278 0.4038 0.0493 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2087(3) 0.34528(16) 0.06896(19) 0.0895(9) Uani 1 1 d . . . . .
H8A H 0.1880 0.3816 0.0303 0.107 Uiso 0.463(6) 1 calc R U P A 1
H8B H 0.2282 0.3118 0.0279 0.107 Uiso 0.463(6) 1 calc R U P A 1
H8C H 0.1338 0.3755 0.0779 0.107 Uiso 0.537(6) 1 calc R U P A 2
H8D H 0.2332 0.3500 0.0057 0.107 Uiso 0.537(6) 1 calc R U P A 2
C9 C 0.0827(5) 0.3310(3) 0.1114(3) 0.0683(17) Uani 0.537(6) 1 d D . P A 1
H9A H 0.0041 0.3183 0.0626 0.082 Uiso 0.537(6) 1 calc R U P A 1
H9B H 0.0498 0.3679 0.1399 0.082 Uiso 0.537(6) 1 calc R U P A 1
N3 N 0.1038(13) 0.2825(4) 0.1838(7) 0.0529(18) Uani 0.537(6) 1 d D . P A 1
C10 C 0.0988(12) 0.2202(5) 0.1381(7) 0.071(3) Uani 0.537(6) 1 d D . P A 1
H10A H 0.0099 0.2168 0.0927 0.086 Uiso 0.537(6) 1 calc R U P A 1
H10B H 0.1839 0.2153 0.1049 0.086 Uiso 0.537(6) 1 calc R U P A 1
C11 C 0.0994(17) 0.1721(6) 0.2086(9) 0.094(5) Uani 0.537(6) 1 d D . P A 1
H11A H 0.0976 0.1327 0.1772 0.113 Uiso 0.537(6) 1 calc R U P A 1
H11B H 0.1915 0.1747 0.2513 0.113 Uiso 0.537(6) 1 calc R U P A 1
O2 O -0.0181(16) 0.1744(7) 0.2610(11) 0.098(3) Uani 0.537(6) 1 d D . P A 1
C12 C -0.0130(18) 0.2333(8) 0.3092(11) 0.101(5) Uani 0.537(6) 1 d D . P A 1
H12A H 0.0787 0.2368 0.3521 0.121 Uiso 0.537(6) 1 calc R U P A 1
H12B H -0.0950 0.2364 0.3454 0.121 Uiso 0.537(6) 1 calc R U P A 1
C13 C -0.0223(18) 0.2839(7) 0.2381(8) 0.069(3) Uani 0.537(6) 1 d . . P A 1
H13A H -0.1141 0.2800 0.1954 0.082 Uiso 0.537(6) 1 calc R U P A 1
H13B H -0.0237 0.3230 0.2701 0.082 Uiso 0.537(6) 1 calc R U P A 1
C9B C 0.1506(8) 0.2858(3) 0.0791(4) 0.082(2) Uani 0.463(6) 1 d . . P A 2
H9C H 0.2161 0.2570 0.0539 0.099 Uiso 0.463(6) 1 calc R U P A 2
H9D H 0.0558 0.2836 0.0390 0.099 Uiso 0.463(6) 1 calc R U P A 2
N3B N 0.1274(16) 0.2632(4) 0.1730(8) 0.052(2) Uani 0.463(6) 1 d D . P A 2
C10B C 0.1241(18) 0.1963(5) 0.1660(10) 0.089(6) Uani 0.463(6) 1 d D . P A 2
H10C H 0.2179 0.1816 0.1497 0.106 Uiso 0.463(6) 1 calc R U P A 2
H10D H 0.0462 0.1839 0.1166 0.106 Uiso 0.463(6) 1 calc R U P A 2
C11B C 0.0969(16) 0.1689(6) 0.2573(10) 0.098(5) Uani 0.463(6) 1 d D . P A 2
H11C H 0.0955 0.1246 0.2517 0.118 Uiso 0.463(6) 1 calc R U P A 2
H11D H 0.1776 0.1799 0.3057 0.118 Uiso 0.463(6) 1 calc R U P A 2
O2B O -0.042(2) 0.1894(7) 0.2855(14) 0.106(4) Uani 0.463(6) 1 d D . P A 2
C12B C -0.042(2) 0.2517(8) 0.2901(11) 0.097(6) Uani 0.463(6) 1 d D . P A 2
H12C H 0.0317 0.2644 0.3417 0.116 Uiso 0.463(6) 1 calc R U P A 2
H12D H -0.1382 0.2650 0.3048 0.116 Uiso 0.463(6) 1 calc R U P A 2
C13B C -0.012(2) 0.2838(7) 0.2035(10) 0.073(4) Uani 0.463(6) 1 d D . P A 2
H13C H -0.0933 0.2763 0.1536 0.088 Uiso 0.463(6) 1 calc R U P A 2
H13D H -0.0071 0.3276 0.2152 0.088 Uiso 0.463(6) 1 calc R U P A 2
C14 C 0.7859(2) 0.41177(9) 0.41300(13) 0.0421(4) Uani 1 1 d . . . . .
H14 H 0.8723 0.4304 0.4418 0.050 Uiso 1 1 calc R U . . .
C15 C 0.7271(2) 0.38494(10) 0.56846(12) 0.0469(5) Uani 1 1 d . . . . .
H15A H 0.8155 0.4083 0.5912 0.056 Uiso 1 1 calc R U . . .
H15B H 0.7403 0.3434 0.5925 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5932(2) 0.41388(10) 0.60252(13) 0.0501(5) Uani 1 1 d . . . . .
H16A H 0.5943 0.4577 0.5912 0.060 Uiso 1 1 calc R U . . .
H16B H 0.5038 0.3973 0.5668 0.060 Uiso 1 1 calc R U . . .
N4 N 0.58994(18) 0.40285(7) 0.70296(10) 0.0439(4) Uani 1 1 d D . . . .
C17 C 0.7164(2) 0.43115(12) 0.76141(14) 0.0588(6) Uani 1 1 d D . . . .
H17A H 0.7172 0.4749 0.7494 0.071 Uiso 1 1 calc R U . . .
H17B H 0.8080 0.4139 0.7457 0.071 Uiso 1 1 calc R U . . .
C18 C 0.7057(3) 0.41992(15) 0.86367(15) 0.0741(7) Uani 1 1 d D . . . .
H18A H 0.7102 0.3762 0.8759 0.089 Uiso 1 1 calc R U . . .
H18B H 0.7895 0.4390 0.9019 0.089 Uiso 1 1 calc R U . . .
O3 O 0.57131(19) 0.44394(8) 0.89003(10) 0.0671(4) Uani 1 1 d D . . . .
C19 C 0.4502(3) 0.41610(11) 0.83393(15) 0.0573(5) Uani 1 1 d D . . . .
H19A H 0.3584 0.4319 0.8517 0.069 Uiso 1 1 calc R U . . .
H19B H 0.4527 0.3722 0.8451 0.069 Uiso 1 1 calc R U . . .
C20 C 0.4537(2) 0.42814(11) 0.73092(14) 0.0520(5) Uani 1 1 d D . . . .
H20A H 0.3682 0.4093 0.6940 0.062 Uiso 1 1 calc R U . . .
H20B H 0.4495 0.4719 0.7191 0.062 Uiso 1 1 calc R U . . .
S1 S 0.17339(8) 0.44286(3) 0.49717(5) 0.0788(2) Uani 1 1 d . . . . .
S2 S 0.65120(8) 0.22331(3) 0.51723(4) 0.0722(2) Uani 1 1 d . . . . .
N5 N 0.2195(3) 0.36918(12) 0.34718(17) 0.0843(7) Uani 1 1 d . . . . .
N6 N 0.3989(3) 0.24724(10) 0.39037(14) 0.0693(6) Uani 1 1 d . . . . .
C21 C 0.2012(2) 0.39987(11) 0.40957(17) 0.0580(6) Uani 1 1 d . . . . .
C22 C 0.5031(3) 0.23774(10) 0.44358(15) 0.0555(6) Uani 1 1 d . . . . .


_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 O1 2.1222(14) . ?
Mn1 N6 2.154(2) . ?
Mn1 N5 2.163(2) . ?
Mn1 N1 2.2075(18) . ?
Mn1 O1W 2.3692(18) . ?
Mn1 N3 2.387(13) . ?
Mn1 N3B 2.413(13) . ?
Cl1 C4 1.742(2) . ?
O1W H2W 0.89(3) . ?
O1W H1W 0.82(3) . ?
O1 C1 1.277(2) . ?
N1 C7 1.271(3) . ?
N1 C8 1.466(3) . ?
N2 C14 1.279(2) . ?
N2 C15 1.461(2) . ?
N2 H2 0.8600 . ?
C1 C2 1.433(3) . ?
C1 C6 1.438(2) . ?
C2 C3 1.400(3) . ?
C2 C14 1.427(2) . ?
C3 C4 1.369(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(3) . ?
C5 C6 1.375(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.451(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.405(5) . ?
C8 C9B 1.417(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
C9 N3 1.476(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N3 C13 1.474(15) . ?
N3 C10 1.506(10) . ?
C10 C11 1.456(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O2 1.391(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O2 C12 1.456(15) . ?
C12 C13 1.496(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C9B N3B 1.477(13) . ?
C9B H9C 0.9700 . ?
C9B H9D 0.9700 . ?
N3B C10B 1.463(11) . ?
N3B C13B 1.470(14) . ?
C10B C11B 1.492(13) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B O2B 1.452(15) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
O2B C12B 1.361(14) . ?
C12B C13B 1.484(15) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14 H14 0.9300 . ?
C15 C16 1.513(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N4 1.465(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N4 C20 1.463(3) . ?
N4 C17 1.464(3) . ?
C17 C18 1.504(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O3 1.429(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O3 C19 1.410(3) . ?
C19 C20 1.506(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
S1 C21 1.616(3) . ?
S2 C22 1.625(3) . ?
N5 C21 1.148(3) . ?
N6 C22 1.152(3) . ?

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
O1 Mn1 N6 89.73(7) . . ?
O1 Mn1 N5 89.35(8) . . ?
N6 Mn1 N5 93.29(9) . . ?
O1 Mn1 N1 82.07(6) . . ?
N6 Mn1 N1 163.57(8) . . ?
N5 Mn1 N1 100.79(9) . . ?
O1 Mn1 O1W 91.18(7) . . ?
N6 Mn1 O1W 83.28(8) . . ?
N5 Mn1 O1W 176.52(8) . . ?
N1 Mn1 O1W 82.69(7) . . ?
O1 Mn1 N3 156.5(2) . . ?
N6 Mn1 N3 113.3(2) . . ?
N5 Mn1 N3 85.2(2) . . ?
N1 Mn1 N3 76.6(2) . . ?
O1W Mn1 N3 95.7(2) . . ?
O1 Mn1 N3B 159.9(3) . . ?
N6 Mn1 N3B 109.0(3) . . ?
N5 Mn1 N3B 96.7(2) . . ?
N1 Mn1 N3B 78.0(3) . . ?
O1W Mn1 N3B 83.9(2) . . ?
Mn1 O1W H2W 117(2) . . ?
Mn1 O1W H1W 133(2) . . ?
H2W O1W H1W 102(3) . . ?
C1 O1 Mn1 134.08(12) . . ?
C7 N1 C8 117.74(19) . . ?
C7 N1 Mn1 128.95(14) . . ?
C8 N1 Mn1 113.10(16) . . ?
C14 N2 C15 125.43(16) . . ?
C14 N2 H2 117.3 . . ?
C15 N2 H2 117.3 . . ?
O1 C1 C2 119.89(16) . . ?
O1 C1 C6 123.45(17) . . ?
C2 C1 C6 116.65(17) . . ?
C3 C2 C14 117.97(17) . . ?
C3 C2 C1 121.48(17) . . ?
C14 C2 C1 120.38(17) . . ?
C4 C3 C2 119.29(19) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.90(19) . . ?
C3 C4 Cl1 120.09(17) . . ?
C5 C4 Cl1 118.95(16) . . ?
C6 C5 C4 121.84(18) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 119.64(18) . . ?
C5 C6 C7 116.87(17) . . ?
C1 C6 C7 123.44(18) . . ?
N1 C7 C6 126.38(18) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
C9 C8 N1 113.3(3) . . ?
C9B C8 N1 111.6(3) . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
N1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9B C8 H8C 109.3 . . ?
N1 C8 H8C 109.3 . . ?
C9B C8 H8D 109.3 . . ?
N1 C8 H8D 109.3 . . ?
H8C C8 H8D 108.0 . . ?
C8 C9 N3 115.4(5) . . ?
C8 C9 H9A 108.4 . . ?
N3 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
N3 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C13 N3 C9 108.8(8) . . ?
C13 N3 C10 105.6(10) . . ?
C9 N3 C10 110.3(8) . . ?
C13 N3 Mn1 115.7(8) . . ?
C9 N3 Mn1 103.5(6) . . ?
C10 N3 Mn1 112.9(6) . . ?
C11 C10 N3 110.6(10) . . ?
C11 C10 H10A 109.5 . . ?
N3 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
O2 C11 C10 114.8(11) . . ?
O2 C11 H11A 108.6 . . ?
C10 C11 H11A 108.6 . . ?
O2 C11 H11B 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C11 O2 C12 108.2(12) . . ?
O2 C12 C13 109.4(13) . . ?
O2 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
O2 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
N3 C13 C12 111.7(12) . . ?
N3 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
N3 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C8 C9B N3B 120.1(6) . . ?
C8 C9B H9C 107.3 . . ?
N3B C9B H9C 107.3 . . ?
C8 C9B H9D 107.3 . . ?
N3B C9B H9D 107.3 . . ?
H9C C9B H9D 106.9 . . ?
C10B N3B C13B 108.4(12) . . ?
C10B N3B C9B 105.9(8) . . ?
C13B N3B C9B 114.0(11) . . ?
C10B N3B Mn1 115.6(9) . . ?
C13B N3B Mn1 111.7(8) . . ?
C9B N3B Mn1 101.2(7) . . ?
N3B C10B C11B 110.1(11) . . ?
N3B C10B H10C 109.6 . . ?
C11B C10B H10C 109.6 . . ?
N3B C10B H10D 109.6 . . ?
C11B C10B H10D 109.6 . . ?
H10C C10B H10D 108.2 . . ?
O2B C11B C10B 112.2(13) . . ?
O2B C11B H11C 109.2 . . ?
C10B C11B H11C 109.2 . . ?
O2B C11B H11D 109.2 . . ?
C10B C11B H11D 109.2 . . ?
H11C C11B H11D 107.9 . . ?
C12B O2B C11B 109.1(14) . . ?
O2B C12B C13B 115.4(14) . . ?
O2B C12B H12C 108.4 . . ?
C13B C12B H12C 108.4 . . ?
O2B C12B H12D 108.4 . . ?
C13B C12B H12D 108.4 . . ?
H12C C12B H12D 107.5 . . ?
N3B C13B C12B 111.8(13) . . ?
N3B C13B H13C 109.3 . . ?
C12B C13B H13C 109.3 . . ?
N3B C13B H13D 109.3 . . ?
C12B C13B H13D 109.3 . . ?
H13C C13B H13D 107.9 . . ?
N2 C14 C2 124.58(18) . . ?
N2 C14 H14 117.7 . . ?
C2 C14 H14 117.7 . . ?
N2 C15 C16 108.93(15) . . ?
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 . . ?
N4 C16 C15 112.04(16) . . ?
N4 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N4 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C20 N4 C17 108.26(16) . . ?
C20 N4 C16 109.88(15) . . ?
C17 N4 C16 111.93(16) . . ?
N4 C17 C18 109.80(19) . . ?
N4 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
N4 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
O3 C18 C17 111.8(2) . . ?
O3 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
O3 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C19 O3 C18 108.77(17) . . ?
O3 C19 C20 111.38(18) . . ?
O3 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
O3 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 C19 109.67(17) . . ?
N4 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
N4 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C21 N5 Mn1 155.5(2) . . ?
C22 N6 Mn1 136.74(18) . . ?
N5 C21 S1 179.3(2) . . ?
N6 C22 S2 178.8(2) . . ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.038

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1425707'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H54 B Cl Mn2 N4 O7'
_chemical_formula_weight         955.09

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'
B B 0.0013 0.0007 '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           monoclinic
_symmetry_space_group_name_H-M   'P 21/m'

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

_cell_length_a                   11.1317(17)
_cell_length_b                   24.757(4)
_cell_length_c                   17.083(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.100(2)
_cell_angle_gamma                90.00
_cell_volume                     4700.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_detail    'SADABS, BRUKER (2009)'
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.837

_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  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32933
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         26.39
_reflns_number_total             9482
_reflns_number_gt                6350
_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    ORTEP
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1135P)²+1.4624P] where P=(Fo²+2Fc²)/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         9482
_refine_ls_number_parameters     592
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_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 0.71666(4) 0.182433(18) 0.60639(3) 0.04760(18) Uani 1 1 d . . .
Cl1 Cl 1.20605(17) 0.2500 0.90882(12) 0.1029(7) Uani 1 2 d S . .
O1 O 0.8089(3) 0.2500 0.6676(2) 0.0507(8) Uani 1 2 d S . .
N1 N 0.8289(2) 0.13273(10) 0.67985(16) 0.0455(6) Uani 1 1 d . . .
N2 N 0.6680(2) 0.09215(10) 0.55660(16) 0.0482(7) Uani 1 1 d . . .
N3 O 0.4354(3) 0.08292(13) 0.47649(18) 0.0824(9) Uani 1 1 d . . .
C1 C 0.8932(4) 0.2500 0.7241(3) 0.0442(10) Uani 1 2 d S . .
C2 C 0.9424(3) 0.20119(13) 0.7566(2) 0.0471(8) Uani 1 1 d . . .
C3 C 1.0353(3) 0.20244(14) 0.8138(2) 0.0589(9) Uani 1 1 d . . .
H3 H 1.0661 0.1701 0.8339 0.071 Uiso 1 1 calc R . .
C4 C 1.0831(5) 0.2500 0.8415(3) 0.0632(14) Uani 1 2 d S . .
C5 C 0.9069(3) 0.14719(13) 0.7323(2) 0.0491(8) Uani 1 1 d . . .
H5 H 0.9470 0.1192 0.7591 0.059 Uiso 1 1 calc R . .
C6 C 0.8158(3) 0.07420(13) 0.6660(2) 0.0571(9) Uani 1 1 d . . .
H6A H 0.7548 0.0597 0.6986 0.069 Uiso 1 1 calc R . .
H6B H 0.8913 0.0561 0.6798 0.069 Uiso 1 1 calc R . .
C7 C 0.7806(3) 0.06442(14) 0.5813(2) 0.0581(9) Uani 1 1 d . . .
H7A H 0.8445 0.0770 0.5494 0.070 Uiso 1 1 calc R . .
H7B H 0.7709 0.0259 0.5725 0.070 Uiso 1 1 calc R . .
C8 C 0.5656(3) 0.06453(16) 0.5904(2) 0.0606(9) Uani 1 1 d . . .
H8A H 0.5715 0.0684 0.6470 0.073 Uiso 1 1 calc R . .
H8B H 0.5684 0.0263 0.5781 0.073 Uiso 1 1 calc R . .
C9 C 0.4481(4) 0.08784(19) 0.5586(3) 0.0738(12) Uani 1 1 d . . .
H9A H 0.3823 0.0692 0.5820 0.089 Uiso 1 1 calc R . .
H9B H 0.4441 0.1257 0.5730 0.089 Uiso 1 1 calc R . .
C10 C 0.5303(4) 0.1098(2) 0.4435(2) 0.0793(12) Uani 1 1 d . . .
H10A H 0.5267 0.1478 0.4570 0.095 Uiso 1 1 calc R . .
H10B H 0.5211 0.1068 0.3869 0.095 Uiso 1 1 calc R . .
C11 C 0.6503(4) 0.08802(16) 0.4704(2) 0.0627(10) Uani 1 1 d . . .
H11A H 0.6563 0.0505 0.4547 0.075 Uiso 1 1 calc R . .
H11B H 0.7129 0.1081 0.4459 0.075 Uiso 1 1 calc R . .
O2 O 0.5524(2) 0.20560(10) 0.64029(17) 0.0646(7) Uani 1 1 d . . .
O3 O 0.7574(4) 0.20540(13) 0.4975(2) 0.1063(12) Uani 1 1 d . . .
C12 C 0.5086(5) 0.2500 0.6568(3) 0.0582(13) Uani 1 2 d S . .
C13 C 0.3959(7) 0.2500 0.7009(6) 0.129(4) Uani 1 2 d S . .
H13A H 0.3715 0.2134 0.7100 0.194 Uiso 0.50 1 calc PR . .
H13B H 0.3333 0.2685 0.6708 0.194 Uiso 0.50 1 calc PR . .
H13C H 0.4108 0.2680 0.7503 0.194 Uiso 0.50 1 calc PR . .
C14 C 0.7666(9) 0.2500 0.4657(5) 0.114(3) Uani 1 2 d S . .
C15 C 0.7898(13) 0.2500 0.3777(6) 0.180(5) Uani 1 2 d SU . .
H15A H 0.7966 0.2135 0.3597 0.270 Uiso 0.50 1 calc PR . .
H15B H 0.8631 0.2691 0.3694 0.270 Uiso 0.50 1 calc PR . .
H15C H 0.7241 0.2675 0.3491 0.270 Uiso 0.50 1 calc PR . .
Mn2 Mn 0.24755(5) 0.184981(18) 0.19530(3) 0.04961(18) Uani 1 1 d . . .
Cl2 Cl 0.6757(2) 0.2500 -0.11363(14) 0.1176(8) Uani 1 2 d S . .
O4 O 0.3338(3) 0.2500 0.1359(2) 0.0536(8) Uani 1 2 d S . .
N4 N 0.3510(3) 0.13452(11) 0.12744(19) 0.0564(7) Uani 1 1 d . . .
N5 N 0.1776(3) 0.10106(11) 0.23549(18) 0.0626(8) Uani 1 1 d . . .
N6 O 0.0478(4) 0.10718(17) 0.3754(2) 0.1102(12) Uani 1 1 d . . .
C21 C 0.4088(4) 0.2500 0.0791(3) 0.0449(10) Uani 1 2 d S . .
C22 C 0.4498(3) 0.20112(13) 0.0468(2) 0.0500(8) Uani 1 1 d . . .
C23 C 0.5300(4) 0.20217(16) -0.0129(2) 0.0656(10) Uani 1 1 d . . .
H23 H 0.5565 0.1698 -0.0336 0.079 Uiso 1 1 calc R . .
C24 C 0.5707(5) 0.2500 -0.0415(4) 0.0709(15) Uani 1 2 d S . .
C25 C 0.4195(3) 0.14714(13) 0.0741(2) 0.0583(9) Uani 1 1 d . . .
H25 H 0.4553 0.1185 0.0490 0.070 Uiso 1 1 calc R . .
C26 C 0.3349(4) 0.07643(14) 0.1463(3) 0.0809(14) Uani 1 1 d . . .
H26A H 0.3501 0.0547 0.1006 0.097 Uiso 1 1 calc R . .
H26B H 0.3924 0.0660 0.1883 0.097 Uiso 1 1 calc R . .
C27 C 0.2121(5) 0.06623(16) 0.1703(3) 0.0844(13) Uani 1 1 d . . .
H27A H 0.2057 0.0287 0.1860 0.101 Uiso 1 1 calc R . .
H27B H 0.1560 0.0720 0.1256 0.101 Uiso 1 1 calc R . .
C28 C 0.2287(4) 0.08360(19) 0.3125(3) 0.0837(14) Uani 1 1 d . . .
H28A H 0.2157 0.0451 0.3184 0.100 Uiso 1 1 calc R . .
H28B H 0.3148 0.0900 0.3152 0.100 Uiso 1 1 calc R . .
C29 C 0.1755(5) 0.1119(2) 0.3761(3) 0.0983(17) Uani 1 1 d . . .
H29A H 0.2097 0.0980 0.4254 0.118 Uiso 1 1 calc R . .
H29B H 0.1965 0.1499 0.3732 0.118 Uiso 1 1 calc R . .
C30 C -0.0013(4) 0.1274(2) 0.3068(3) 0.0939(15) Uani 1 1 d . . .
H30A H 0.0198 0.1652 0.3024 0.113 Uiso 1 1 calc R . .
H30B H -0.0883 0.1248 0.3065 0.113 Uiso 1 1 calc R . .
C31 C 0.0432(4) 0.09684(17) 0.2383(3) 0.0773(13) Uani 1 1 d . . .
H31A H 0.0056 0.1112 0.1901 0.093 Uiso 1 1 calc R . .
H31B H 0.0205 0.0591 0.2422 0.093 Uiso 1 1 calc R . .
O5 O 0.3311(5) 0.20523(15) 0.3017(2) 0.1347(18) Uani 1 1 d . . .
O6 O 0.0818(2) 0.20544(11) 0.14639(19) 0.0733(8) Uani 1 1 d . . .
C32 C 0.3444(8) 0.2500 0.3318(5) 0.117(3) Uani 1 2 d S . .
C33 C 0.3756(11) 0.2500 0.4215(6) 0.156(4) Uani 1 2 d SU . .
H33A H 0.3848 0.2865 0.4397 0.234 Uiso 0.50 1 calc PR . .
H33B H 0.4494 0.2307 0.4323 0.234 Uiso 0.50 1 calc PR . .
H33C H 0.3121 0.2328 0.4480 0.234 Uiso 0.50 1 calc PR . .
C34 C 0.0401(5) 0.2500 0.1250(3) 0.0589(13) Uani 1 2 d S . .
C35 C -0.0655(7) 0.2500 0.0676(5) 0.106(3) Uani 1 2 d S . .
H35A H -0.0881 0.2866 0.0552 0.159 Uiso 0.50 1 calc PR . .
H35B H -0.1316 0.2318 0.0899 0.159 Uiso 0.50 1 calc PR . .
H35C H -0.0448 0.2317 0.0206 0.159 Uiso 0.50 1 calc PR . .
B1 B 0.2753(3) 0.03221(15) 0.81062(19) 0.0405(8) Uani 1 1 d . . .
C41 C 0.2172(3) 0.05095(15) 0.72422(18) 0.0469(8) Uani 1 1 d . . .
C42 C 0.1693(3) 0.01529(18) 0.6667(2) 0.0616(10) Uani 1 1 d . . .
H42 H 0.1749 -0.0217 0.6760 0.074 Uiso 1 1 calc R . .
C43 C 0.1145(4) 0.0328(3) 0.5970(2) 0.0866(15) Uani 1 1 d . . .
H43 H 0.0823 0.0079 0.5609 0.104 Uiso 1 1 calc R . .
C44 C 0.1074(4) 0.0870(3) 0.5812(3) 0.101(2) Uani 1 1 d . . .
H44 H 0.0742 0.0991 0.5333 0.121 Uiso 1 1 calc R . .
C45 C 0.1498(4) 0.1232(2) 0.6366(3) 0.0847(15) Uani 1 1 d . . .
H45 H 0.1418 0.1600 0.6270 0.102 Uiso 1 1 calc R . .
C46 C 0.2043(3) 0.10559(17) 0.7068(2) 0.0617(10) Uani 1 1 d . . .
H46 H 0.2330 0.1310 0.7433 0.074 Uiso 1 1 calc R . .
C47 C 0.4115(3) 0.05603(12) 0.82948(17) 0.0407(7) Uani 1 1 d . . .
C48 C 0.4788(3) 0.03863(14) 0.89573(19) 0.0508(8) Uani 1 1 d . . .
H48 H 0.4450 0.0133 0.9282 0.061 Uiso 1 1 calc R . .
C49 C 0.5936(3) 0.05710(14) 0.9156(2) 0.0588(9) Uani 1 1 d . . .
H49 H 0.6348 0.0438 0.9603 0.071 Uiso 1 1 calc R . .
C50 C 0.6474(3) 0.09462(15) 0.8705(2) 0.0588(9) Uani 1 1 d . . .
H50 H 0.7247 0.1071 0.8836 0.071 Uiso 1 1 calc R . .
C51 C 0.5839(3) 0.11316(18) 0.8055(2) 0.0666(10) Uani 1 1 d . . .
H51 H 0.6183 0.1389 0.7740 0.080 Uiso 1 1 calc R . .
C52 C 0.4689(3) 0.09427(15) 0.7855(2) 0.0548(9) Uani 1 1 d . . .
H52 H 0.4285 0.1079 0.7406 0.066 Uiso 1 1 calc R . .
C53 C 0.1827(3) 0.05550(12) 0.87340(17) 0.0415(7) Uani 1 1 d . . .
C54 C 0.0643(3) 0.03691(15) 0.8740(2) 0.0535(8) Uani 1 1 d . . .
H54 H 0.0402 0.0100 0.8386 0.064 Uiso 1 1 calc R . .
C55 C -0.0186(3) 0.05595(17) 0.9238(2) 0.0633(10) Uani 1 1 d . . .
H55 H -0.0955 0.0412 0.9227 0.076 Uiso 1 1 calc R . .
C56 C 0.0121(4) 0.09674(16) 0.9749(2) 0.0643(10) Uani 1 1 d . . .
H56 H -0.0435 0.1101 1.0088 0.077 Uiso 1 1 calc R . .
C57 C 0.1256(4) 0.11756(16) 0.9755(2) 0.0618(10) Uani 1 1 d . . .
H57 H 0.1469 0.1457 1.0095 0.074 Uiso 1 1 calc R . .
C58 C 0.2099(3) 0.09725(13) 0.92602(18) 0.0469(8) Uani 1 1 d . . .
H58 H 0.2868 0.1120 0.9281 0.056 Uiso 1 1 calc R . .
C59 C 0.2868(3) -0.03411(13) 0.81729(18) 0.0436(7) Uani 1 1 d . . .
C60 C 0.3501(3) -0.06397(15) 0.7627(2) 0.0592(9) Uani 1 1 d . . .
H60 H 0.3847 -0.0454 0.7222 0.071 Uiso 1 1 calc R . .
C61 C 0.3632(4) -0.11863(17) 0.7662(3) 0.0721(11) Uani 1 1 d . . .
H61 H 0.4041 -0.1364 0.7278 0.086 Uiso 1 1 calc R . .
C62 C 0.3166(4) -0.14792(16) 0.8261(3) 0.0697(11) Uani 1 1 d . . .
H62 H 0.3245 -0.1853 0.8283 0.084 Uiso 1 1 calc R . .
C63 C 0.2586(3) -0.12036(16) 0.8819(2) 0.0636(10) Uani 1 1 d . . .
H63 H 0.2292 -0.1391 0.9240 0.076 Uiso 1 1 calc R . .
C64 C 0.2428(3) -0.06488(13) 0.8771(2) 0.0505(8) Uani 1 1 d . . .
H64 H 0.2009 -0.0476 0.9156 0.061 Uiso 1 1 calc R . .


_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 O3 2.020(3) . ?
Mn1 O2 2.030(3) . ?
Mn1 N1 2.117(3) . ?
Mn1 O1 2.197(2) . ?
Mn1 N2 2.442(3) . ?
Cl1 C4 1.740(5) . ?
O1 C1 1.310(5) . ?
O1 Mn1 2.197(2) 4_565 ?
N1 C5 1.266(4) . ?
N1 C6 1.474(4) . ?
N2 C7 1.470(4) . ?
N2 C8 1.474(5) . ?
N2 C11 1.478(4) . ?
N3 C10 1.392(5) . ?
N3 C9 1.408(5) . ?
C1 C2 1.427(4) 4_565 ?
C1 C2 1.427(4) . ?
C2 C3 1.384(5) . ?
C2 C5 1.448(4) . ?
C3 C4 1.366(4) . ?
C3 H3 0.9300 . ?
C4 C3 1.366(4) 4_565 ?
C5 H5 0.9300 . ?
C6 C7 1.499(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.504(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.490(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O2 C12 1.241(3) . ?
O3 C14 1.237(4) . ?
C12 O2 1.241(3) 4_565 ?
C12 C13 1.498(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O3 1.237(4) 4_565 ?
C14 C15 1.539(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
Mn2 O6 2.048(3) . ?
Mn2 O5 2.058(3) . ?
Mn2 N4 2.092(3) . ?
Mn2 O4 2.156(2) . ?
Mn2 N5 2.335(3) . ?
Mn2 Mn2 3.2193(10) 4_565 ?
Cl2 C24 1.744(6) . ?
O4 C21 1.313(6) . ?
O4 Mn2 2.156(2) 4_565 ?
N4 C25 1.258(5) . ?
N4 C26 1.487(4) . ?
N5 C28 1.470(5) . ?
N5 C27 1.476(5) . ?
N5 C31 1.503(5) . ?
N6 C30 1.361(6) . ?
N6 C29 1.425(6) . ?
C21 C22 1.416(4) . ?
C21 C22 1.416(4) 4_565 ?
C22 C23 1.391(5) . ?
C22 C25 1.461(5) . ?
C23 C24 1.368(5) . ?
C23 H23 0.9300 . ?
C24 C23 1.368(5) 4_565 ?
C25 H25 0.9300 . ?
C26 C27 1.470(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.447(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.500(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
O5 C32 1.228(5) . ?
O6 C34 1.244(4) . ?
C32 O5 1.228(5) 4_565 ?
C32 C33 1.552(12) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O6 1.244(4) 4_565 ?
C34 C35 1.489(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
B1 C53 1.632(5) . ?
B1 C47 1.643(5) . ?
B1 C41 1.646(4) . ?
B1 C59 1.650(5) . ?
C41 C46 1.391(5) . ?
C41 C42 1.404(5) . ?
C42 C43 1.379(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.369(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.369(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.386(5) . ?
C47 C48 1.391(4) . ?
C48 C49 1.382(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.366(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.363(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.389(5) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C58 1.392(4) . ?
C53 C54 1.397(4) . ?
C54 C55 1.371(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.367(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.364(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.391(5) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C64 1.385(5) . ?
C59 C60 1.409(5) . ?
C60 C61 1.362(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.377(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.363(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.387(5) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?

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 Mn1 O2 115.71(15) . . ?
O3 Mn1 N1 123.69(15) . . ?
O2 Mn1 N1 120.46(11) . . ?
O3 Mn1 O1 95.80(13) . . ?
O2 Mn1 O1 93.10(11) . . ?
N1 Mn1 O1 85.12(9) . . ?
O3 Mn1 N2 89.64(11) . . ?
O2 Mn1 N2 99.89(10) . . ?
N1 Mn1 N2 77.70(10) . . ?
O1 Mn1 N2 162.09(9) . . ?
C1 O1 Mn1 130.42(6) . 4_565 ?
C1 O1 Mn1 130.42(6) . . ?
Mn1 O1 Mn1 99.15(12) 4_565 . ?
C5 N1 C6 116.7(3) . . ?
C5 N1 Mn1 128.0(2) . . ?
C6 N1 Mn1 115.2(2) . . ?
C7 N2 C8 109.6(3) . . ?
C7 N2 C11 108.6(3) . . ?
C8 N2 C11 107.1(3) . . ?
C7 N2 Mn1 99.10(19) . . ?
C8 N2 Mn1 116.7(2) . . ?
C11 N2 Mn1 115.2(2) . . ?
C10 N3 C9 108.9(3) . . ?
O1 C1 C2 122.1(2) . 4_565 ?
O1 C1 C2 122.1(2) . . ?
C2 C1 C2 115.8(4) 4_565 . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 C5 113.9(3) . . ?
C1 C2 C5 125.3(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C3 119.1(4) . 4_565 ?
C3 C4 Cl1 120.4(2) . . ?
C3 C4 Cl1 120.4(2) 4_565 . ?
N1 C5 C2 129.1(3) . . ?
N1 C5 H5 115.5 . . ?
C2 C5 H5 115.5 . . ?
N1 C6 C7 109.4(3) . . ?
N1 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
N1 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C6 112.1(3) . . ?
N2 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 C9 110.9(3) . . ?
N2 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 C8 111.4(3) . . ?
N3 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N3 C10 C11 113.0(4) . . ?
N3 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C10 110.6(3) . . ?
N2 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 O2 Mn1 133.3(3) . . ?
C14 O3 Mn1 133.1(4) . . ?
O2 C12 O2 124.7(5) 4_565 . ?
O2 C12 C13 117.6(2) 4_565 . ?
O2 C12 C13 117.6(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 O3 126.3(7) . 4_565 ?
O3 C14 C15 116.8(3) . . ?
O3 C14 C15 116.8(3) 4_565 . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 Mn2 O5 130.85(18) . . ?
O6 Mn2 N4 115.63(13) . . ?
O5 Mn2 N4 113.52(18) . . ?
O6 Mn2 O4 92.16(12) . . ?
O5 Mn2 O4 92.44(14) . . ?
N4 Mn2 O4 84.96(11) . . ?
O6 Mn2 N5 91.86(11) . . ?
O5 Mn2 N5 95.69(13) . . ?
N4 Mn2 N5 80.44(11) . . ?
O4 Mn2 N5 165.19(10) . . ?
O6 Mn2 Mn2 75.68(8) . 4_565 ?
O5 Mn2 Mn2 75.90(11) . 4_565 ?
N4 Mn2 Mn2 126.67(8) . 4_565 ?
O4 Mn2 Mn2 41.72(6) . 4_565 ?
N5 Mn2 Mn2 152.84(8) . 4_565 ?
C21 O4 Mn2 131.67(7) . 4_565 ?
C21 O4 Mn2 131.67(7) . . ?
Mn2 O4 Mn2 96.57(13) 4_565 . ?
C25 N4 C26 118.8(3) . . ?
C25 N4 Mn2 128.8(2) . . ?
C26 N4 Mn2 112.4(3) . . ?
C28 N5 C27 113.6(4) . . ?
C28 N5 C31 106.8(3) . . ?
C27 N5 C31 106.5(3) . . ?
C28 N5 Mn2 113.9(3) . . ?
C27 N5 Mn2 101.1(2) . . ?
C31 N5 Mn2 114.8(2) . . ?
C30 N6 C29 109.3(4) . . ?
O4 C21 C22 121.3(2) . . ?
O4 C21 C22 121.3(2) . 4_565 ?
C22 C21 C22 117.4(4) . 4_565 ?
C23 C22 C21 120.2(3) . . ?
C23 C22 C25 114.8(3) . . ?
C21 C22 C25 124.9(3) . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C23 119.9(5) . 4_565 ?
C23 C24 Cl2 120.0(3) . . ?
C23 C24 Cl2 120.0(3) 4_565 . ?
N4 C25 C22 128.2(3) . . ?
N4 C25 H25 115.9 . . ?
C22 C25 H25 115.9 . . ?
C27 C26 N4 110.6(3) . . ?
C27 C26 H26A 109.5 . . ?
N4 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 N5 113.2(4) . . ?
C26 C27 H27A 108.9 . . ?
N5 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
N5 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 N5 112.0(4) . . ?
C29 C28 H28A 109.2 . . ?
N5 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
N5 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
N6 C29 C28 113.8(4) . . ?
N6 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
N6 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N6 C30 C31 110.6(4) . . ?
N6 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 N5 111.2(3) . . ?
C30 C31 H31A 109.4 . . ?
N5 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
N5 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C32 O5 Mn2 129.0(4) . . ?
C34 O6 Mn2 130.8(3) . . ?
O5 C32 O5 129.1(7) . 4_565 ?
O5 C32 C33 115.4(4) . . ?
O5 C32 C33 115.4(4) 4_565 . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 O6 124.9(5) 4_565 . ?
O6 C34 C35 117.5(3) 4_565 . ?
O6 C34 C35 117.5(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C53 B1 C47 110.7(2) . . ?
C53 B1 C41 104.9(2) . . ?
C47 B1 C41 112.9(3) . . ?
C53 B1 C59 110.8(3) . . ?
C47 B1 C59 106.1(2) . . ?
C41 B1 C59 111.6(3) . . ?
C46 C41 C42 115.6(3) . . ?
C46 C41 B1 119.8(3) . . ?
C42 C41 B1 124.5(3) . . ?
C43 C42 C41 122.7(4) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 119.5(4) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.7(5) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 121.8(4) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C52 C47 C48 114.2(3) . . ?
C52 C47 B1 125.9(3) . . ?
C48 C47 B1 119.9(3) . . ?
C49 C48 C47 123.2(3) . . ?
C49 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
C50 C49 C48 121.0(3) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C51 C50 C49 117.7(3) . . ?
C51 C50 H50 121.2 . . ?
C49 C50 H50 121.2 . . ?
C50 C51 C52 121.2(4) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C47 C52 C51 122.8(3) . . ?
C47 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C58 C53 C54 114.3(3) . . ?
C58 C53 B1 124.3(3) . . ?
C54 C53 B1 121.2(3) . . ?
C55 C54 C53 123.9(3) . . ?
C55 C54 H54 118.0 . . ?
C53 C54 H54 118.0 . . ?
C56 C55 C54 119.8(3) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C57 C56 C55 118.9(3) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C56 C57 C58 121.0(4) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C57 C58 C53 122.1(3) . . ?
C57 C58 H58 119.0 . . ?
C53 C58 H58 119.0 . . ?
C64 C59 C60 114.2(3) . . ?
C64 C59 B1 124.7(3) . . ?
C60 C59 B1 121.0(3) . . ?
C61 C60 C59 123.2(4) . . ?
C61 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C60 C61 C62 120.9(4) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C63 C62 C61 117.9(4) . . ?
C63 C62 H62 121.1 . . ?
C61 C62 H62 121.1 . . ?
C62 C63 C64 121.2(4) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C59 C64 C63 122.7(3) . . ?
C59 C64 H64 118.7 . . ?
C63 C64 H64 118.7 . . ?

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 Mn1 O1 C1 -124.3(4) . . . . ?
O2 Mn1 O1 C1 119.5(4) . . . . ?
N1 Mn1 O1 C1 -0.8(4) . . . . ?
N2 Mn1 O1 C1 -17.2(7) . . . . ?
O3 Mn1 O1 Mn1 56.24(17) . . . 4_565 ?
O2 Mn1 O1 Mn1 -60.00(14) . . . 4_565 ?
N1 Mn1 O1 Mn1 179.67(13) . . . 4_565 ?
N2 Mn1 O1 Mn1 163.3(3) . . . 4_565 ?
O3 Mn1 N1 C5 94.5(3) . . . . ?
O2 Mn1 N1 C5 -90.0(3) . . . . ?
O1 Mn1 N1 C5 0.8(3) . . . . ?
N2 Mn1 N1 C5 175.7(3) . . . . ?
O3 Mn1 N1 C6 -83.7(3) . . . . ?
O2 Mn1 N1 C6 91.8(3) . . . . ?
O1 Mn1 N1 C6 -177.4(2) . . . . ?
N2 Mn1 N1 C6 -2.5(2) . . . . ?
O3 Mn1 N2 C7 99.7(2) . . . . ?
O2 Mn1 N2 C7 -144.3(2) . . . . ?
N1 Mn1 N2 C7 -25.0(2) . . . . ?
O1 Mn1 N2 C7 -8.3(5) . . . . ?
O3 Mn1 N2 C8 -142.8(3) . . . . ?
O2 Mn1 N2 C8 -26.8(3) . . . . ?
N1 Mn1 N2 C8 92.5(2) . . . . ?
O1 Mn1 N2 C8 109.2(4) . . . . ?
O3 Mn1 N2 C11 -15.9(3) . . . . ?
O2 Mn1 N2 C11 100.1(2) . . . . ?
N1 Mn1 N2 C11 -140.6(2) . . . . ?
O1 Mn1 N2 C11 -123.9(4) . . . . ?
Mn1 O1 C1 C2 -0.7(6) 4_565 . . 4_565 ?
Mn1 O1 C1 C2 180.0(3) . . . 4_565 ?
Mn1 O1 C1 C2 -180.0(3) 4_565 . . . ?
Mn1 O1 C1 C2 0.7(6) . . . . ?
O1 C1 C2 C3 176.9(4) . . . . ?
C2 C1 C2 C3 -2.5(7) 4_565 . . . ?
O1 C1 C2 C5 -0.1(7) . . . . ?
C2 C1 C2 C5 -179.5(2) 4_565 . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C5 C2 C3 C4 177.6(4) . . . . ?
C2 C3 C4 C3 2.1(9) . . . 4_565 ?
C2 C3 C4 Cl1 -175.9(3) . . . . ?
C6 N1 C5 C2 177.5(3) . . . . ?
Mn1 N1 C5 C2 -0.7(5) . . . . ?
C3 C2 C5 N1 -177.1(4) . . . . ?
C1 C2 C5 N1 0.1(6) . . . . ?
C5 N1 C6 C7 -148.0(3) . . . . ?
Mn1 N1 C6 C7 30.4(4) . . . . ?
C8 N2 C7 C6 -72.5(4) . . . . ?
C11 N2 C7 C6 170.8(3) . . . . ?
Mn1 N2 C7 C6 50.2(3) . . . . ?
N1 C6 C7 N2 -58.0(4) . . . . ?
C7 N2 C8 C9 -173.3(3) . . . . ?
C11 N2 C8 C9 -55.6(4) . . . . ?
Mn1 N2 C8 C9 75.2(3) . . . . ?
C10 N3 C9 C8 -59.0(5) . . . . ?
N2 C8 C9 N3 59.4(4) . . . . ?
C9 N3 C10 C11 59.5(5) . . . . ?
C7 N2 C11 C10 173.2(3) . . . . ?
C8 N2 C11 C10 54.9(4) . . . . ?
Mn1 N2 C11 C10 -76.7(4) . . . . ?
N3 C10 C11 N2 -59.1(5) . . . . ?
O3 Mn1 O2 C12 -69.7(5) . . . . ?
N1 Mn1 O2 C12 114.4(4) . . . . ?
O1 Mn1 O2 C12 28.3(5) . . . . ?
N2 Mn1 O2 C12 -164.1(4) . . . . ?
O2 Mn1 O3 C14 60.2(8) . . . . ?
N1 Mn1 O3 C14 -124.1(8) . . . . ?
O1 Mn1 O3 C14 -36.1(8) . . . . ?
N2 Mn1 O3 C14 161.0(8) . . . . ?
Mn1 O2 C12 O2 15.8(9) . . . 4_565 ?
Mn1 O2 C12 C13 -163.1(5) . . . . ?
Mn1 O3 C14 O3 4.0(17) . . . 4_565 ?
Mn1 O3 C14 C15 -175.1(7) . . . . ?
O6 Mn2 O4 C21 -111.1(4) . . . . ?
O5 Mn2 O4 C21 117.8(4) . . . . ?
N4 Mn2 O4 C21 4.4(4) . . . . ?
N5 Mn2 O4 C21 -5.5(8) . . . . ?
Mn2 Mn2 O4 C21 -176.6(5) 4_565 . . . ?
O6 Mn2 O4 Mn2 65.53(14) . . . 4_565 ?
O5 Mn2 O4 Mn2 -65.53(19) . . . 4_565 ?
N4 Mn2 O4 Mn2 -178.93(14) . . . 4_565 ?
N5 Mn2 O4 Mn2 171.2(4) . . . 4_565 ?
O6 Mn2 N4 C25 85.1(3) . . . . ?
O5 Mn2 N4 C25 -95.3(4) . . . . ?
O4 Mn2 N4 C25 -4.9(3) . . . . ?
N5 Mn2 N4 C25 172.6(4) . . . . ?
Mn2 Mn2 N4 C25 -5.7(4) 4_565 . . . ?
O6 Mn2 N4 C26 -93.2(3) . . . . ?
O5 Mn2 N4 C26 86.4(3) . . . . ?
O4 Mn2 N4 C26 176.8(3) . . . . ?
N5 Mn2 N4 C26 -5.7(3) . . . . ?
Mn2 Mn2 N4 C26 175.9(2) 4_565 . . . ?
O6 Mn2 N5 C28 -142.2(3) . . . . ?
O5 Mn2 N5 C28 -10.8(3) . . . . ?
N4 Mn2 N5 C28 102.1(3) . . . . ?
O4 Mn2 N5 C28 112.1(5) . . . . ?
Mn2 Mn2 N5 C28 -80.8(4) 4_565 . . . ?
O6 Mn2 N5 C27 95.6(3) . . . . ?
O5 Mn2 N5 C27 -133.0(3) . . . . ?
N4 Mn2 N5 C27 -20.1(3) . . . . ?
O4 Mn2 N5 C27 -10.1(6) . . . . ?
Mn2 Mn2 N5 C27 157.0(2) 4_565 . . . ?
O6 Mn2 N5 C31 -18.6(3) . . . . ?
O5 Mn2 N5 C31 112.8(3) . . . . ?
N4 Mn2 N5 C31 -134.2(3) . . . . ?
O4 Mn2 N5 C31 -124.2(5) . . . . ?
Mn2 Mn2 N5 C31 42.8(4) 4_565 . . . ?
Mn2 O4 C21 C22 -177.0(3) 4_565 . . . ?
Mn2 O4 C21 C22 -1.5(6) . . . . ?
Mn2 O4 C21 C22 1.5(6) 4_565 . . 4_565 ?
Mn2 O4 C21 C22 177.0(3) . . . 4_565 ?
O4 C21 C22 C23 -179.4(4) . . . . ?
C22 C21 C22 C23 1.9(6) 4_565 . . . ?
O4 C21 C22 C25 -3.1(6) . . . . ?
C22 C21 C22 C25 178.3(2) 4_565 . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C25 C22 C23 C24 -176.9(4) . . . . ?
C22 C23 C24 C23 -1.7(9) . . . 4_565 ?
C22 C23 C24 Cl2 177.6(4) . . . . ?
C26 N4 C25 C22 -179.0(4) . . . . ?
Mn2 N4 C25 C22 2.7(6) . . . . ?
C23 C22 C25 N4 179.1(4) . . . . ?
C21 C22 C25 N4 2.6(6) . . . . ?
C25 N4 C26 C27 -146.5(4) . . . . ?
Mn2 N4 C26 C27 32.0(5) . . . . ?
N4 C26 C27 N5 -54.4(6) . . . . ?
C28 N5 C27 C26 -77.7(5) . . . . ?
C31 N5 C27 C26 165.0(4) . . . . ?
Mn2 N5 C27 C26 44.7(4) . . . . ?
C27 N5 C28 C29 -169.0(4) . . . . ?
C31 N5 C28 C29 -51.9(5) . . . . ?
Mn2 N5 C28 C29 76.0(4) . . . . ?
C30 N6 C29 C28 -59.4(6) . . . . ?
N5 C28 C29 N6 56.2(6) . . . . ?
C29 N6 C30 C31 60.1(6) . . . . ?
N6 C30 C31 N5 -60.6(5) . . . . ?
C28 N5 C31 C30 53.9(4) . . . . ?
C27 N5 C31 C30 175.5(4) . . . . ?
Mn2 N5 C31 C30 -73.5(4) . . . . ?
O6 Mn2 O5 C32 -50.0(9) . . . . ?
N4 Mn2 O5 C32 130.5(8) . . . . ?
O4 Mn2 O5 C32 44.9(8) . . . . ?
N5 Mn2 O5 C32 -147.5(8) . . . . ?
Mn2 Mn2 O5 C32 6.3(8) 4_565 . . . ?
O5 Mn2 O6 C34 65.2(5) . . . . ?
N4 Mn2 O6 C34 -115.3(5) . . . . ?
O4 Mn2 O6 C34 -29.9(5) . . . . ?
N5 Mn2 O6 C34 164.4(5) . . . . ?
Mn2 Mn2 O6 C34 8.8(4) 4_565 . . . ?
Mn2 O5 C32 O5 -14.3(18) . . . 4_565 ?
Mn2 O5 C32 C33 162.0(6) . . . . ?
Mn2 O6 C34 O6 -18.7(9) . . . 4_565 ?
Mn2 O6 C34 C35 159.3(5) . . . . ?
C53 B1 C41 C46 62.0(4) . . . . ?
C47 B1 C41 C46 -58.6(4) . . . . ?
C59 B1 C41 C46 -177.9(3) . . . . ?
C53 B1 C41 C42 -112.7(3) . . . . ?
C47 B1 C41 C42 126.7(3) . . . . ?
C59 B1 C41 C42 7.4(4) . . . . ?
C46 C41 C42 C43 0.8(5) . . . . ?
B1 C41 C42 C43 175.7(3) . . . . ?
C41 C42 C43 C44 1.4(6) . . . . ?
C42 C43 C44 C45 -3.2(7) . . . . ?
C43 C44 C45 C46 2.9(7) . . . . ?
C44 C45 C46 C41 -0.6(6) . . . . ?
C42 C41 C46 C45 -1.2(5) . . . . ?
B1 C41 C46 C45 -176.3(3) . . . . ?
C53 B1 C47 C52 -107.9(3) . . . . ?
C41 B1 C47 C52 9.3(4) . . . . ?
C59 B1 C47 C52 131.8(3) . . . . ?
C53 B1 C47 C48 70.6(4) . . . . ?
C41 B1 C47 C48 -172.2(3) . . . . ?
C59 B1 C47 C48 -49.7(4) . . . . ?
C52 C47 C48 C49 -0.9(5) . . . . ?
B1 C47 C48 C49 -179.6(3) . . . . ?
C47 C48 C49 C50 0.6(5) . . . . ?
C48 C49 C50 C51 0.1(5) . . . . ?
C49 C50 C51 C52 -0.5(6) . . . . ?
C48 C47 C52 C51 0.6(5) . . . . ?
B1 C47 C52 C51 179.1(3) . . . . ?
C50 C51 C52 C47 0.1(6) . . . . ?
C47 B1 C53 C58 11.1(4) . . . . ?
C41 B1 C53 C58 -111.0(3) . . . . ?
C59 B1 C53 C58 128.5(3) . . . . ?
C47 B1 C53 C54 -173.7(3) . . . . ?
C41 B1 C53 C54 64.2(4) . . . . ?
C59 B1 C53 C54 -56.3(4) . . . . ?
C58 C53 C54 C55 -2.5(5) . . . . ?
B1 C53 C54 C55 -178.1(3) . . . . ?
C53 C54 C55 C56 2.2(6) . . . . ?
C54 C55 C56 C57 -0.2(6) . . . . ?
C55 C56 C57 C58 -1.1(6) . . . . ?
C56 C57 C58 C53 0.7(6) . . . . ?
C54 C53 C58 C57 1.0(5) . . . . ?
B1 C53 C58 C57 176.5(3) . . . . ?
C53 B1 C59 C64 -11.3(4) . . . . ?
C47 B1 C59 C64 108.8(3) . . . . ?
C41 B1 C59 C64 -127.9(3) . . . . ?
C53 B1 C59 C60 172.3(3) . . . . ?
C47 B1 C59 C60 -67.6(4) . . . . ?
C41 B1 C59 C60 55.7(4) . . . . ?
C64 C59 C60 C61 2.5(5) . . . . ?
B1 C59 C60 C61 179.2(3) . . . . ?
C59 C60 C61 C62 -1.7(6) . . . . ?
C60 C61 C62 C63 -0.8(6) . . . . ?
C61 C62 C63 C64 2.5(6) . . . . ?
C60 C59 C64 C63 -0.8(5) . . . . ?
B1 C59 C64 C63 -177.4(3) . . . . ?
C62 C63 C64 C59 -1.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.077
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1425708'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H37 Mn2 N7 O5'
_chemical_formula_sum            'C27 H37 Mn2 N7 O5'
_chemical_formula_weight         649.52

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'

_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                   10.058(3)
_cell_length_b                   12.348(3)
_cell_length_c                   13.366(4)
_cell_angle_alpha                78.53(2)
_cell_angle_beta                 84.51(3)
_cell_angle_gamma                70.55(2)
_cell_volume                     1533.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.7199
_exptl_absorpt_correction_T_max  1.3661
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Quadratic fit to sin(theta)/lambda - 18 parameters
;

_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  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11533
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_sigmaI/netI    0.1811
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         23.26
_reflns_number_total             4339
_reflns_number_gt                1478
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Xpress'
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0770P)²+0.0000P] where P=(Fo²+2Fc²)/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         4339
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1953
_refine_ls_wR_factor_gt          0.1723
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_restrained_S_all      0.825
_refine_ls_shift/su_max          0.000
_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 0.18564(18) 0.09885(13) 0.68009(13) 0.0767(6) Uani 1 1 d . . .
Mn2 Mn -0.12567(18) 0.30478(13) 0.72063(13) 0.0763(6) Uani 1 1 d . . .
O1 O 0.0129(7) 0.2319(6) 0.5998(6) 0.078(2) Uani 1 1 d . . .
N1 N 0.1877(9) 0.0112(7) 0.5525(7) 0.074(3) Uani 1 1 d . . .
N2 N -0.1621(9) 0.4668(6) 0.6086(8) 0.070(2) Uani 1 1 d . . .
N3 N 0.3737(11) -0.0820(7) 0.7168(9) 0.090(3) Uani 1 1 d . . .
N4 N -0.2742(12) 0.4560(7) 0.8107(8) 0.093(3) Uani 1 1 d . . .
C1 C -0.0076(11) 0.2629(9) 0.5025(10) 0.072(3) Uani 1 1 d . . .
C2 C -0.0863(12) 0.3750(10) 0.4566(9) 0.078(3) Uani 1 1 d . . .
C3 C -0.1127(12) 0.4041(9) 0.3552(9) 0.078(3) Uani 1 1 d . . .
H3 H -0.1623 0.4812 0.3289 0.094 Uiso 1 1 calc R . .
C4 C -0.0686(15) 0.3234(10) 0.2882(9) 0.095(4) Uani 1 1 d . . .
C5 C -0.0942(16) 0.3561(11) 0.1767(9) 0.129(5) Uani 1 1 d . . .
H5A H -0.1478 0.4375 0.1605 0.193 Uiso 1 1 calc R . .
H5B H -0.1459 0.3105 0.1583 0.193 Uiso 1 1 calc R . .
H5C H -0.0055 0.3416 0.1393 0.193 Uiso 1 1 calc R . .
C6 C 0.0111(12) 0.2130(10) 0.3336(10) 0.083(3) Uani 1 1 d . . .
H6 H 0.0479 0.1576 0.2916 0.099 Uiso 1 1 calc R . .
C7 C 0.0415(11) 0.1773(10) 0.4368(10) 0.071(3) Uani 1 1 d . . .
C8 C 0.1323(13) 0.0564(10) 0.4667(10) 0.081(3) Uani 1 1 d . . .
H8 H 0.1510 0.0085 0.4180 0.097 Uiso 1 1 calc R . .
C9 C 0.2866(13) -0.1124(10) 0.5641(11) 0.098(4) Uani 1 1 d . . .
H9A H 0.2438 -0.1607 0.5383 0.117 Uiso 1 1 calc R . .
H9B H 0.3736 -0.1145 0.5251 0.117 Uiso 1 1 calc R . .
C10 C 0.3164(14) -0.1566(10) 0.6708(12) 0.104(4) Uani 1 1 d . . .
H10A H 0.3839 -0.2348 0.6779 0.125 Uiso 1 1 calc R . .
H10B H 0.2303 -0.1618 0.7078 0.125 Uiso 1 1 calc R . .
C11 C 0.3903(17) -0.1285(11) 0.8262(12) 0.121(5) Uani 1 1 d . . .
H11A H 0.4292 -0.2130 0.8388 0.146 Uiso 1 1 calc R . .
H11B H 0.3007 -0.1053 0.8636 0.146 Uiso 1 1 calc R . .
C12 C 0.494(2) -0.0728(14) 0.8567(14) 0.151(7) Uani 1 1 d . . .
H12A H 0.4434 -0.0035 0.8851 0.181 Uiso 1 1 calc R . .
H12B H 0.5588 -0.1277 0.9069 0.181 Uiso 1 1 calc R . .
C13 C 0.5717(19) -0.0427(16) 0.7609(17) 0.147(7) Uani 1 1 d . . .
H13A H 0.6724 -0.0815 0.7678 0.190 Uiso 1 1 calc R . .
H13B H 0.5539 0.0409 0.7440 0.190 Uiso 1 1 calc R . .
C14 C 0.5163(16) -0.0846(11) 0.6792(12) 0.123(5) Uani 1 1 d . . .
H14A H 0.5137 -0.0331 0.6138 0.147 Uiso 1 1 calc R . .
H14B H 0.5746 -0.1631 0.6718 0.147 Uiso 1 1 calc R . .
C15 C -0.1488(11) 0.4729(9) 0.5105(9) 0.071(3) Uani 1 1 d . . .
H15 H -0.1823 0.5467 0.4706 0.085 Uiso 1 1 calc R . .
C16 C -0.2352(14) 0.5733(9) 0.6441(9) 0.092(4) Uani 1 1 d . . .
H16A H -0.3335 0.5996 0.6262 0.110 Uiso 1 1 calc R . .
H16B H -0.1942 0.6330 0.6119 0.110 Uiso 1 1 calc R . .
C17 C -0.2244(14) 0.5537(9) 0.7586(10) 0.107(4) Uani 1 1 d . . .
H17A H -0.1270 0.5369 0.7753 0.128 Uiso 1 1 calc R . .
H17B H -0.2803 0.6244 0.7834 0.128 Uiso 1 1 calc R . .
C18 C -0.4219(16) 0.4731(12) 0.8092(13) 0.131(6) Uani 1 1 d . . .
H18A H -0.4477 0.4685 0.7425 0.157 Uiso 1 1 calc R . .
H18B H -0.4771 0.5486 0.8259 0.157 Uiso 1 1 calc R . .
C19 C -0.4452(17) 0.3763(14) 0.8886(16) 0.141(6) Uani 1 1 d . . .
H19A H -0.4373 0.3088 0.8588 0.169 Uiso 1 1 calc R . .
H19B H -0.5372 0.4014 0.9224 0.169 Uiso 1 1 calc R . .
C20 C -0.324(2) 0.3483(14) 0.9650(12) 0.141(6) Uani 1 1 d . . .
H20A H -0.3624 0.3622 1.0323 0.169 Uiso 1 1 calc R . .
H20B H -0.2638 0.2676 0.9703 0.169 Uiso 1 1 calc R . .
C21 C -0.2405(16) 0.4316(10) 0.9190(10) 0.107(4) Uani 1 1 d . . .
H21A H -0.2725 0.5023 0.9483 0.128 Uiso 1 1 calc R . .
H21B H -0.1401 0.3944 0.9288 0.128 Uiso 1 1 calc R . .
N5 N 0.3312(11) 0.1908(9) 0.5907(8) 0.098(3) Uani 1 1 d . . .
N6 N 0.4705(13) 0.3202(9) 0.5723(11) 0.136(5) Uani 1 1 d . . .
N7 N 0.6914(12) 0.2836(9) 0.6538(8) 0.099(3) Uani 1 1 d . . .
C22 C 0.4002(14) 0.2454(10) 0.5898(10) 0.085(4) Uani 1 1 d . . .
C23 C 0.5870(18) 0.2961(11) 0.6200(12) 0.104(5) Uani 1 1 d . . .
O2 O 0.0471(9) 0.0134(6) 0.7748(6) 0.095(2) Uani 1 1 d . . .
O3 O -0.1193(8) 0.1581(7) 0.8321(6) 0.096(3) Uani 1 1 d . . .
O4 O 0.2152(9) 0.1609(7) 0.8061(6) 0.097(3) Uani 1 1 d . . .
O5 O 0.0436(9) 0.3296(6) 0.7912(7) 0.098(3) Uani 1 1 d . . .
C24 C -0.0517(14) 0.0510(12) 0.8338(9) 0.088(4) Uani 1 1 d . . .
C25 C -0.1055(13) -0.0330(9) 0.9133(9) 0.098(4) Uani 1 1 d . . .
H25A H -0.1828 0.0106 0.9523 0.147 Uiso 1 1 calc R . .
H25B H -0.0308 -0.0809 0.9581 0.147 Uiso 1 1 calc R . .
H25C H -0.1366 -0.0816 0.8796 0.147 Uiso 1 1 calc R . .
C26 C 0.1544(16) 0.2554(14) 0.8328(9) 0.087(4) Uani 1 1 d . . .
C27 C 0.2137(14) 0.2884(10) 0.9163(11) 0.121(5) Uani 1 1 d . . .
H27A H 0.1531 0.3628 0.9300 0.182 Uiso 1 1 calc R . .
H27B H 0.3060 0.2931 0.8956 0.182 Uiso 1 1 calc R . .
H27C H 0.2202 0.2304 0.9770 0.182 Uiso 1 1 calc R . .


_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 O4 2.066(8) . ?
Mn1 O1 2.151(8) . ?
Mn1 O2 2.184(8) . ?
Mn1 N1 2.189(9) . ?
Mn1 N5 2.256(11) . ?
Mn1 N3 2.395(9) . ?
Mn2 O3 2.091(7) . ?
Mn2 O5 2.157(9) . ?
Mn2 O1 2.162(7) . ?
Mn2 N2 2.192(8) . ?
Mn2 N7 2.231(11) 1_455 ?
Mn2 N4 2.421(9) . ?
O1 C1 1.297(11) . ?
N1 C8 1.264(12) . ?
N1 C9 1.506(13) . ?
N2 C15 1.295(11) . ?
N2 C16 1.425(12) . ?
N3 C11 1.465(15) . ?
N3 C14 1.465(14) . ?
N3 C10 1.487(13) . ?
N4 C18 1.430(14) . ?
N4 C21 1.468(13) . ?
N4 C17 1.481(12) . ?
C1 C2 1.394(13) . ?
C1 C7 1.440(13) . ?
C2 C3 1.359(13) . ?
C2 C15 1.459(14) . ?
C3 C4 1.406(14) . ?
C3 H3 0.9300 . ?
C4 C6 1.381(14) . ?
C4 C5 1.488(14) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.392(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.465(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.443(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.549(19) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.48(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.519(18) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9300 . ?
C16 C17 1.511(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.499(18) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.57(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.537(16) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N5 C22 1.115(13) . ?
N6 C23 1.306(17) . ?
N6 C22 1.314(15) . ?
N7 C23 1.133(15) . ?
N7 Mn2 2.231(11) 1_655 ?
O2 C24 1.230(12) . ?
O3 C24 1.266(13) . ?
O4 C26 1.230(14) . ?
O5 C26 1.276(14) . ?
C24 C25 1.525(14) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.496(15) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
O4 Mn1 O1 106.6(3) . . ?
O4 Mn1 O2 88.7(3) . . ?
O1 Mn1 O2 93.1(3) . . ?
O4 Mn1 N1 170.6(3) . . ?
O1 Mn1 N1 82.6(3) . . ?
O2 Mn1 N1 92.8(3) . . ?
O4 Mn1 N5 87.8(4) . . ?
O1 Mn1 N5 88.1(3) . . ?
O2 Mn1 N5 176.5(4) . . ?
N1 Mn1 N5 90.6(4) . . ?
O4 Mn1 N3 94.8(4) . . ?
O1 Mn1 N3 158.6(3) . . ?
O2 Mn1 N3 87.7(3) . . ?
N1 Mn1 N3 76.0(4) . . ?
N5 Mn1 N3 92.4(4) . . ?
O3 Mn2 O5 90.8(3) . . ?
O3 Mn2 O1 103.3(3) . . ?
O5 Mn2 O1 92.4(3) . . ?
O3 Mn2 N2 172.5(3) . . ?
O5 Mn2 N2 93.9(3) . . ?
O1 Mn2 N2 82.4(3) . . ?
O3 Mn2 N7 88.7(4) . 1_455 ?
O5 Mn2 N7 177.0(4) . 1_455 ?
O1 Mn2 N7 90.6(3) . 1_455 ?
N2 Mn2 N7 86.3(4) . 1_455 ?
O3 Mn2 N4 99.4(3) . . ?
O5 Mn2 N4 83.9(4) . . ?
O1 Mn2 N4 157.0(3) . . ?
N2 Mn2 N4 75.3(3) . . ?
N7 Mn2 N4 93.3(4) 1_455 . ?
C1 O1 Mn1 129.7(7) . . ?
C1 O1 Mn2 126.7(7) . . ?
Mn1 O1 Mn2 103.6(4) . . ?
C8 N1 C9 117.2(10) . . ?
C8 N1 Mn1 127.7(8) . . ?
C9 N1 Mn1 114.4(7) . . ?
C15 N2 C16 116.3(9) . . ?
C15 N2 Mn2 125.0(7) . . ?
C16 N2 Mn2 117.1(7) . . ?
C11 N3 C14 103.9(11) . . ?
C11 N3 C10 108.6(11) . . ?
C14 N3 C10 113.9(11) . . ?
C11 N3 Mn1 113.5(8) . . ?
C14 N3 Mn1 118.0(7) . . ?
C10 N3 Mn1 99.0(7) . . ?
C18 N4 C21 105.7(11) . . ?
C18 N4 C17 117.3(12) . . ?
C21 N4 C17 108.2(11) . . ?
C18 N4 Mn2 114.5(8) . . ?
C21 N4 Mn2 112.0(7) . . ?
C17 N4 Mn2 99.0(7) . . ?
O1 C1 C2 123.6(10) . . ?
O1 C1 C7 120.0(10) . . ?
C2 C1 C7 116.2(11) . . ?
C3 C2 C1 122.7(11) . . ?
C3 C2 C15 112.8(11) . . ?
C1 C2 C15 124.6(11) . . ?
C2 C3 C4 123.3(11) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C6 C4 C3 113.7(11) . . ?
C6 C4 C5 122.9(12) . . ?
C3 C4 C5 123.2(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 125.8(11) . . ?
C4 C6 H6 117.1 . . ?
C7 C6 H6 117.1 . . ?
C6 C7 C1 118.2(11) . . ?
C6 C7 C8 115.9(11) . . ?
C1 C7 C8 125.7(11) . . ?
N1 C8 C7 126.1(11) . . ?
N1 C8 H8 116.9 . . ?
C7 C8 H8 116.9 . . ?
C10 C9 N1 109.1(10) . . ?
C10 C9 H9A 109.9 . . ?
N1 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
N1 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C9 C10 N3 112.6(11) . . ?
C9 C10 H10A 109.1 . . ?
N3 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
N3 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 C12 103.2(12) . . ?
N3 C11 H11A 111.1 . . ?
C12 C11 H11A 111.1 . . ?
N3 C11 H11B 111.1 . . ?
C12 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
C13 C12 C11 105.5(15) . . ?
C13 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.8 . . ?
C12 C13 C14 105.6(16) . . ?
C12 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
N3 C14 C13 104.0(13) . . ?
N3 C14 H14A 111.0 . . ?
C13 C14 H14A 111.0 . . ?
N3 C14 H14B 111.0 . . ?
C13 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
N2 C15 C2 126.1(10) . . ?
N2 C15 H15 116.9 . . ?
C2 C15 H15 116.9 . . ?
N2 C16 C17 109.3(9) . . ?
N2 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
N2 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N4 C17 C16 111.9(10) . . ?
N4 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
N4 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N4 C18 C19 104.8(12) . . ?
N4 C18 H18A 110.8 . . ?
C19 C18 H18A 110.8 . . ?
N4 C18 H18B 110.8 . . ?
C19 C18 H18B 110.8 . . ?
H18A C18 H18B 108.9 . . ?
C18 C19 C20 103.2(12) . . ?
C18 C19 H19A 111.1 . . ?
C20 C19 H19A 111.1 . . ?
C18 C19 H19B 111.1 . . ?
C20 C19 H19B 111.1 . . ?
H19A C19 H19B 109.1 . . ?
C21 C20 C19 105.0(13) . . ?
C21 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
C21 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.8 . . ?
N4 C21 C20 101.6(11) . . ?
N4 C21 H21A 111.5 . . ?
C20 C21 H21A 111.5 . . ?
N4 C21 H21B 111.5 . . ?
C20 C21 H21B 111.5 . . ?
H21A C21 H21B 109.3 . . ?
C22 N5 Mn1 148.4(12) . . ?
C23 N6 C22 119.4(12) . . ?
C23 N7 Mn2 166.3(11) . 1_655 ?
N5 C22 N6 169.3(15) . . ?
N7 C23 N6 172.8(17) . . ?
C24 O2 Mn1 130.7(8) . . ?
C24 O3 Mn2 130.9(8) . . ?
C26 O4 Mn1 129.9(9) . . ?
C26 O5 Mn2 130.6(8) . . ?
O2 C24 O3 124.6(12) . . ?
O2 C24 C25 120.3(12) . . ?
O3 C24 C25 115.0(11) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 O5 123.3(12) . . ?
O4 C26 C27 119.3(13) . . ?
O5 C26 C27 117.3(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
O4 Mn1 O1 C1 145.2(8) . . . . ?
O2 Mn1 O1 C1 -125.2(8) . . . . ?
N1 Mn1 O1 C1 -32.7(8) . . . . ?
N5 Mn1 O1 C1 58.1(9) . . . . ?
N3 Mn1 O1 C1 -33.6(14) . . . . ?
O4 Mn1 O1 Mn2 -35.3(4) . . . . ?
O2 Mn1 O1 Mn2 54.3(3) . . . . ?
N1 Mn1 O1 Mn2 146.7(3) . . . . ?
N5 Mn1 O1 Mn2 -122.4(4) . . . . ?
N3 Mn1 O1 Mn2 145.8(8) . . . . ?
O3 Mn2 O1 C1 138.9(8) . . . . ?
O5 Mn2 O1 C1 -129.7(8) . . . . ?
N2 Mn2 O1 C1 -36.1(8) . . . . ?
N7 Mn2 O1 C1 50.1(8) 1_455 . . . ?
N4 Mn2 O1 C1 -49.6(13) . . . . ?
O3 Mn2 O1 Mn1 -40.6(4) . . . . ?
O5 Mn2 O1 Mn1 50.8(3) . . . . ?
N2 Mn2 O1 Mn1 144.4(3) . . . . ?
N7 Mn2 O1 Mn1 -129.4(4) 1_455 . . . ?
N4 Mn2 O1 Mn1 130.9(9) . . . . ?
O4 Mn1 N1 C8 -149.8(18) . . . . ?
O1 Mn1 N1 C8 18.2(10) . . . . ?
O2 Mn1 N1 C8 110.9(10) . . . . ?
N5 Mn1 N1 C8 -69.8(10) . . . . ?
N3 Mn1 N1 C8 -162.1(10) . . . . ?
O4 Mn1 N1 C9 19(2) . . . . ?
O1 Mn1 N1 C9 -172.6(7) . . . . ?
O2 Mn1 N1 C9 -79.8(7) . . . . ?
N5 Mn1 N1 C9 99.5(7) . . . . ?
N3 Mn1 N1 C9 7.1(7) . . . . ?
O3 Mn2 N2 C15 -113(3) . . . . ?
O5 Mn2 N2 C15 118.5(9) . . . . ?
O1 Mn2 N2 C15 26.6(8) . . . . ?
N7 Mn2 N2 C15 -64.5(9) 1_455 . . . ?
N4 Mn2 N2 C15 -158.8(9) . . . . ?
O3 Mn2 N2 C16 52(3) . . . . ?
O5 Mn2 N2 C16 -76.2(8) . . . . ?
O1 Mn2 N2 C16 -168.2(8) . . . . ?
N7 Mn2 N2 C16 100.8(8) 1_455 . . . ?
N4 Mn2 N2 C16 6.4(8) . . . . ?
O4 Mn1 N3 C11 35.3(10) . . . . ?
O1 Mn1 N3 C11 -145.7(10) . . . . ?
O2 Mn1 N3 C11 -53.2(10) . . . . ?
N1 Mn1 N3 C11 -146.7(10) . . . . ?
N5 Mn1 N3 C11 123.3(10) . . . . ?
O4 Mn1 N3 C14 -86.5(11) . . . . ?
O1 Mn1 N3 C14 92.5(13) . . . . ?
O2 Mn1 N3 C14 -175.0(11) . . . . ?
N1 Mn1 N3 C14 91.5(11) . . . . ?
N5 Mn1 N3 C14 1.5(11) . . . . ?
O4 Mn1 N3 C10 150.2(8) . . . . ?
O1 Mn1 N3 C10 -30.8(14) . . . . ?
O2 Mn1 N3 C10 61.7(8) . . . . ?
N1 Mn1 N3 C10 -31.8(8) . . . . ?
N5 Mn1 N3 C10 -121.8(8) . . . . ?
O3 Mn2 N4 C18 -80.3(10) . . . . ?
O5 Mn2 N4 C18 -170.1(10) . . . . ?
O1 Mn2 N4 C18 108.1(11) . . . . ?
N2 Mn2 N4 C18 94.3(10) . . . . ?
N7 Mn2 N4 C18 9.0(11) 1_455 . . . ?
O3 Mn2 N4 C21 40.1(9) . . . . ?
O5 Mn2 N4 C21 -49.7(9) . . . . ?
O1 Mn2 N4 C21 -131.6(9) . . . . ?
N2 Mn2 N4 C21 -145.4(9) . . . . ?
N7 Mn2 N4 C21 129.3(9) 1_455 . . . ?
O3 Mn2 N4 C17 154.0(8) . . . . ?
O5 Mn2 N4 C17 64.2(8) . . . . ?
O1 Mn2 N4 C17 -17.6(15) . . . . ?
N2 Mn2 N4 C17 -31.4(8) . . . . ?
N7 Mn2 N4 C17 -116.7(8) 1_455 . . . ?
Mn1 O1 C1 C2 -152.3(8) . . . . ?
Mn2 O1 C1 C2 28.3(14) . . . . ?
Mn1 O1 C1 C7 33.3(14) . . . . ?
Mn2 O1 C1 C7 -146.1(7) . . . . ?
O1 C1 C2 C3 -176.5(10) . . . . ?
C7 C1 C2 C3 -1.9(16) . . . . ?
O1 C1 C2 C15 3.6(17) . . . . ?
C7 C1 C2 C15 178.2(10) . . . . ?
C1 C2 C3 C4 2.9(18) . . . . ?
C15 C2 C3 C4 -177.2(11) . . . . ?
C2 C3 C4 C6 -3.6(17) . . . . ?
C2 C3 C4 C5 -178.3(12) . . . . ?
C3 C4 C6 C7 3.9(18) . . . . ?
C5 C4 C6 C7 178.6(12) . . . . ?
C4 C6 C7 C1 -3.3(17) . . . . ?
C4 C6 C7 C8 -178.1(11) . . . . ?
O1 C1 C7 C6 176.8(10) . . . . ?
C2 C1 C7 C6 2.0(14) . . . . ?
O1 C1 C7 C8 -8.9(16) . . . . ?
C2 C1 C7 C8 176.3(10) . . . . ?
C9 N1 C8 C7 -175.4(10) . . . . ?
Mn1 N1 C8 C7 -6.5(17) . . . . ?
C6 C7 C8 N1 170.0(11) . . . . ?
C1 C7 C8 N1 -4.3(18) . . . . ?
C8 N1 C9 C10 -168.5(11) . . . . ?
Mn1 N1 C9 C10 21.0(12) . . . . ?
N1 C9 C10 N3 -55.8(14) . . . . ?
C11 N3 C10 C9 175.7(11) . . . . ?
C14 N3 C10 C9 -69.1(13) . . . . ?
Mn1 N3 C10 C9 57.1(11) . . . . ?
C14 N3 C11 C12 39.9(13) . . . . ?
C10 N3 C11 C12 161.4(11) . . . . ?
Mn1 N3 C11 C12 -89.5(11) . . . . ?
N3 C11 C12 C13 -23.0(16) . . . . ?
C11 C12 C13 C14 -2.0(17) . . . . ?
C11 N3 C14 C13 -41.7(13) . . . . ?
C10 N3 C14 C13 -159.6(11) . . . . ?
Mn1 N3 C14 C13 84.9(12) . . . . ?
C12 C13 C14 N3 26.5(16) . . . . ?
C16 N2 C15 C2 -175.9(10) . . . . ?
Mn2 N2 C15 C2 -10.6(15) . . . . ?
C3 C2 C15 N2 167.3(10) . . . . ?
C1 C2 C15 N2 -12.8(18) . . . . ?
C15 N2 C16 C17 -172.7(10) . . . . ?
Mn2 N2 C16 C17 20.8(12) . . . . ?
C18 N4 C17 C16 -69.0(14) . . . . ?
C21 N4 C17 C16 171.6(10) . . . . ?
Mn2 N4 C17 C16 54.7(11) . . . . ?
N2 C16 C17 N4 -54.5(13) . . . . ?
C21 N4 C18 C19 -44.8(13) . . . . ?
C17 N4 C18 C19 -165.6(11) . . . . ?
Mn2 N4 C18 C19 79.0(12) . . . . ?
N4 C18 C19 C20 27.0(15) . . . . ?
C18 C19 C20 C21 -1.2(15) . . . . ?
C18 N4 C21 C20 42.5(12) . . . . ?
C17 N4 C21 C20 169.0(10) . . . . ?
Mn2 N4 C21 C20 -82.8(11) . . . . ?
C19 C20 C21 N4 -23.9(14) . . . . ?
O4 Mn1 N5 C22 1(2) . . . . ?
O1 Mn1 N5 C22 108(2) . . . . ?
O2 Mn1 N5 C22 -2(7) . . . . ?
N1 Mn1 N5 C22 -170(2) . . . . ?
N3 Mn1 N5 C22 -94(2) . . . . ?
Mn1 N5 C22 N6 -138(7) . . . . ?
C23 N6 C22 N5 -160(7) . . . . ?
Mn2 N7 C23 N6 57(17) 1_655 . . . ?
C22 N6 C23 N7 161(13) . . . . ?
O4 Mn1 O2 C24 48.3(11) . . . . ?
O1 Mn1 O2 C24 -58.3(11) . . . . ?
N1 Mn1 O2 C24 -141.0(11) . . . . ?
N5 Mn1 O2 C24 51(6) . . . . ?
N3 Mn1 O2 C24 143.1(11) . . . . ?
O5 Mn2 O3 C24 -91.7(11) . . . . ?
O1 Mn2 O3 C24 1.0(11) . . . . ?
N2 Mn2 O3 C24 140(2) . . . . ?
N7 Mn2 O3 C24 91.2(11) 1_455 . . . ?
N4 Mn2 O3 C24 -175.7(11) . . . . ?
O1 Mn1 O4 C26 -2.6(11) . . . . ?
O2 Mn1 O4 C26 -95.4(11) . . . . ?
N1 Mn1 O4 C26 165.0(17) . . . . ?
N5 Mn1 O4 C26 84.7(11) . . . . ?
N3 Mn1 O4 C26 177.0(11) . . . . ?
O3 Mn2 O5 C26 38.6(11) . . . . ?
O1 Mn2 O5 C26 -64.8(11) . . . . ?
N2 Mn2 O5 C26 -147.3(11) . . . . ?
N7 Mn2 O5 C26 119(7) 1_455 . . . ?
N4 Mn2 O5 C26 138.0(11) . . . . ?
Mn1 O2 C24 O3 20.3(19) . . . . ?
Mn1 O2 C24 C25 -162.6(8) . . . . ?
Mn2 O3 C24 O2 14(2) . . . . ?
Mn2 O3 C24 C25 -163.0(7) . . . . ?
Mn1 O4 C26 O5 10.0(18) . . . . ?
Mn1 O4 C26 C27 -168.2(8) . . . . ?
Mn2 O5 C26 O4 30.9(18) . . . . ?
Mn2 O5 C26 C27 -150.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.080
