# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_p21c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C90 H54 Mn5 N18 O18, 0.7(C6 H22 Mn N2 O6), 0.6(O)'
_chemical_formula_sum            'C94.20 H69.40 Mn5.70 N19.40 O22.80'
_chemical_formula_weight         2151.05

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           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.205(2)
_cell_length_b                   33.209(7)
_cell_length_c                   14.952(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.15(3)
_cell_angle_gamma                90.00
_cell_volume                     6045(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2191
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7741
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48925
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         27.52
_reflns_number_total             13760
_reflns_number_gt                10702
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 865 132 ' '
2 0.000 0.500 0.000 864 131 ' '
3 0.099 0.716 1.022 18 1 ' '
4 0.099 0.784 0.522 19 2 ' '
5 0.901 0.216 0.478 18 2 ' '
6 0.901 0.284 0.978 18 2 ' '
_platon_squeeze_details          
;
SQUEEZE removed about 7 disordered DMF molecules per unit cell. 
This value calculated based upon volume/count_electrons analysis.
;

_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)+(0.1365P)²+8.0875P] 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         13760
_refine_ls_number_parameters     746
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0924
_refine_ls_wR_factor_ref         0.2740
_refine_ls_wR_factor_gt          0.2551
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.010
_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 0.5000 0.0000 0.5000 0.0326(2) Uani 1 2 d S . .
Mn2 Mn 0.59971(5) 0.065565(17) 0.62099(4) 0.03050(18) Uani 1 1 d . A .
Mn3 Mn 0.72962(6) 0.153437(19) 0.77922(5) 0.0379(2) Uani 1 1 d . . .
Mn4 Mn 1.0000 0.0000 1.0000 0.0747(6) Uani 0.70 2 d SP . .
O1 O 0.5623(3) 0.00219(8) 0.6414(2) 0.0370(7) Uani 1 1 d . A .
O2A O 0.6508(8) 0.0397(3) 0.9069(7) 0.042(2) Uani 0.704(8) 1 d P A 1
O2B O 0.6891(19) 0.0339(9) 0.898(2) 0.047(5) Uani 0.296(8) 1 d P A 2
O3A O 0.7403(8) 0.15604(17) 0.9228(4) 0.071(2) Uani 0.704(8) 1 d P A 1
O3B O 0.8210(12) 0.1471(4) 0.9045(9) 0.048(3) Uani 0.296(8) 1 d P A 2
O4 O 0.6505(2) 0.03621(9) 0.5013(2) 0.0367(7) Uani 1 1 d . . .
O5 O 0.8927(3) 0.12706(9) 0.5362(2) 0.0443(8) Uani 1 1 d . A .
O6A O 0.8933(5) 0.1731(2) 0.7918(5) 0.066(2) Uani 0.704(8) 1 d P A 1
O6B O 0.8556(10) 0.1948(4) 0.7505(10) 0.045(3) Uani 0.296(8) 1 d P A 2
O7 O 0.4455(3) 0.05917(9) 0.5416(2) 0.0389(7) Uani 1 1 d . . .
O8 O 0.4025(3) 0.17544(9) 0.6468(2) 0.0463(8) Uani 1 1 d . A .
O9A O 0.6789(6) 0.21488(18) 0.7906(6) 0.064(2) Uani 0.704(8) 1 d P A 1
O9B O 0.6493(12) 0.2034(4) 0.8392(11) 0.049(4) Uani 0.296(8) 1 d P A 2
O10 O 1.0819(9) 0.0413(5) 1.0905(7) 0.142(4) Uani 0.70 1 d P . .
O11 O 0.9595(10) 0.0417(7) 0.8906(9) 0.279(13) Uani 0.70 1 d PD . .
H11A H 0.9224 0.0386 0.8373 0.334 Uiso 0.70 1 d PRD . .
H11B H 0.9352 0.0659 0.8904 0.334 Uiso 0.70 1 d PRD . .
O12 O 0.8460(5) 0.0209(2) 1.0599(3) 0.0691(17) Uani 0.70 1 d PD . .
H12A H 0.7876 0.0092 1.0390 0.083 Uiso 0.70 1 d PRD . .
H12B H 0.8235 0.0250 1.1115 0.083 Uiso 0.70 1 d PRD . .
O13 O 1.0029(7) 0.0286(3) 0.9961(6) 0.0202(16) Uani 0.30 1 d P . .
N1 N 0.6502(4) 0.05922(11) 0.7656(3) 0.0410(9) Uani 1 1 d . . .
N2 N 0.6939(4) 0.09063(11) 0.8207(2) 0.0417(9) Uani 1 1 d . A .
N3 N 0.7292(5) 0.09383(14) 0.9826(3) 0.0596(13) Uani 1 1 d . A .
N4 N 0.7477(3) 0.10121(11) 0.5937(3) 0.0365(8) Uani 1 1 d . . .
N5 N 0.7957(3) 0.13080(11) 0.6540(3) 0.0422(9) Uani 1 1 d . A .
N6 N 0.9576(4) 0.17248(13) 0.6453(3) 0.0534(11) Uani 1 1 d . A .
N7 N 0.5152(3) 0.12380(11) 0.6494(3) 0.0378(8) Uani 1 1 d . . .
N8 N 0.5646(3) 0.15446(10) 0.7044(3) 0.0397(9) Uani 1 1 d . A .
N9 N 0.4938(4) 0.22048(15) 0.7418(3) 0.0556(11) Uani 1 1 d . A .
N10 N 1.1124(9) 0.0966(4) 1.1700(9) 0.111(4) Uani 0.70 1 d P . .
C1 C 0.5541(4) -0.02181(14) 0.7093(3) 0.0435(11) Uani 1 1 d . . .
C2 C 0.5120(5) -0.06147(15) 0.6972(4) 0.0544(14) Uani 1 1 d . A .
H2 H 0.5050 -0.0729 0.6388 0.065 Uiso 1 1 calc R B 1
C3A C 0.4810(8) -0.0836(2) 0.7698(5) 0.052(2) Uani 0.704(8) 1 d P A 1
H3A H 0.4475 -0.1092 0.7594 0.063 Uiso 0.704(8) 1 calc PR A 1
C4A C 0.4973(8) -0.0696(2) 0.8568(5) 0.056(2) Uani 0.704(8) 1 d P A 1
H4A H 0.4755 -0.0856 0.9052 0.067 Uiso 0.704(8) 1 calc PR A 1
C5A C 0.5450(7) -0.0326(2) 0.8733(5) 0.0473(19) Uani 0.704(8) 1 d P A 1
H5A H 0.5599 -0.0235 0.9332 0.057 Uiso 0.704(8) 1 calc PR A 1
C3B C 0.5603(7) -0.0934(2) 0.7588(5) 0.097(9) Uani 0.296(8) 1 d PR A 2
H3B H 0.5595 -0.1208 0.7403 0.117 Uiso 0.296(8) 1 calc PR A 2
C4B C 0.6047(7) -0.0832(2) 0.8403(5) 0.118(12) Uani 0.296(8) 1 d PR A 2
H4B H 0.6123 -0.1023 0.8876 0.142 Uiso 0.296(8) 1 calc PR A 2
C5B C 0.640(3) -0.0426(7) 0.8533(15) 0.081(9) Uani 0.296(8) 1 d P A 2
H5B H 0.6764 -0.0353 0.9094 0.097 Uiso 0.296(8) 1 calc PR A 2
C6A C 0.5721(8) -0.0078(3) 0.8002(6) 0.0427(19) Uani 0.704(8) 1 d P A 1
C6B C 0.625(2) -0.0143(9) 0.7903(19) 0.063(7) Uani 0.296(8) 1 d P A 2
C7A C 0.6230(8) 0.0298(3) 0.8203(7) 0.0318(19) Uani 0.704(8) 1 d P A 1
C7B C 0.6633(17) 0.0281(9) 0.8102(18) 0.034(5) Uani 0.296(8) 1 d P A 2
C8 C 0.6969(5) 0.07768(15) 0.9028(3) 0.0497(12) Uani 1 1 d . . .
C9 C 0.7574(7) 0.13229(18) 0.9836(4) 0.077(2) Uani 1 1 d . . .
C10 C 0.7793(7) 0.15236(19) 1.0734(5) 0.082(2) Uani 1 1 d . A .
C11 C 0.7551(7) 0.1349(2) 1.1512(4) 0.0730(19) Uani 1 1 d . . .
H11 H 0.7307 0.1078 1.1518 0.088 Uiso 1 1 calc R A .
C12 C 0.7664(7) 0.1574(3) 1.2319(5) 0.085(2) Uani 1 1 d . A .
H12 H 0.7465 0.1456 1.2863 0.102 Uiso 1 1 calc R . .
C13 C 0.8047(9) 0.1952(3) 1.2324(7) 0.113(3) Uani 1 1 d . . .
H13 H 0.8094 0.2103 1.2865 0.135 Uiso 1 1 calc R A .
C14 C 0.8391(12) 0.2130(3) 1.1511(8) 0.146(5) Uani 1 1 d . A .
H14 H 0.8718 0.2390 1.1512 0.175 Uiso 1 1 calc R . .
C15 C 0.8226(10) 0.1911(3) 1.0739(7) 0.115(3) Uani 1 1 d . . .
H15 H 0.8413 0.2027 1.0190 0.138 Uiso 1 1 calc R A .
C16 C 0.7208(4) 0.04263(13) 0.4398(3) 0.0350(9) Uani 1 1 d . A .
C17 C 0.7229(4) 0.01748(15) 0.3653(3) 0.0432(11) Uani 1 1 d . . .
H17 H 0.6751 -0.0051 0.3604 0.052 Uiso 1 1 calc R . .
C18 C 0.7932(5) 0.02467(17) 0.2982(3) 0.0514(13) Uani 1 1 d . . .
H18 H 0.7907 0.0076 0.2471 0.062 Uiso 1 1 calc R . .
C19 C 0.8679(5) 0.05690(17) 0.3049(4) 0.0530(13) Uani 1 1 d . . .
H19 H 0.9164 0.0616 0.2591 0.064 Uiso 1 1 calc R . .
C20 C 0.8694(4) 0.08087(17) 0.3772(3) 0.0492(12) Uani 1 1 d . A .
H20 H 0.9196 0.1027 0.3819 0.059 Uiso 1 1 calc R . .
C21 C 0.7982(4) 0.07458(14) 0.4470(3) 0.0393(10) Uani 1 1 d . . .
C22 C 0.8078(4) 0.10023(13) 0.5258(3) 0.0384(9) Uani 1 1 d . A .
C23 C 0.8822(4) 0.14506(13) 0.6182(3) 0.0422(10) Uani 1 1 d . . .
C24 C 0.9514(5) 0.1878(2) 0.7275(5) 0.074(2) Uani 1 1 d . . .
C25 C 1.0372(4) 0.21818(16) 0.7577(5) 0.0587(15) Uani 1 1 d . A .
C26 C 1.1268(5) 0.2262(2) 0.7110(6) 0.075(2) Uani 1 1 d . . .
H26 H 1.1373 0.2119 0.6572 0.090 Uiso 1 1 calc R A .
C27 C 1.2026(7) 0.2551(3) 0.7418(7) 0.119(4) Uani 1 1 d . A .
H27 H 1.2625 0.2616 0.7072 0.143 Uiso 1 1 calc R . .
C28 C 1.1920(7) 0.2741(3) 0.8205(6) 0.097(3) Uani 1 1 d . . .
H28 H 1.2475 0.2924 0.8426 0.116 Uiso 1 1 calc R A .
C29 C 1.1014(6) 0.2675(2) 0.8699(5) 0.077(2) Uani 1 1 d . A .
H29 H 1.0913 0.2823 0.9231 0.092 Uiso 1 1 calc R . .
C30 C 1.0247(6) 0.2379(2) 0.8378(5) 0.0710(18) Uani 1 1 d . . .
H30 H 0.9642 0.2314 0.8717 0.085 Uiso 1 1 calc R A .
C31 C 0.3541(4) 0.07991(12) 0.5214(3) 0.0351(9) Uani 1 1 d . A .
C32 C 0.2695(4) 0.06384(14) 0.4611(4) 0.0458(11) Uani 1 1 d . . .
H32 H 0.2776 0.0379 0.4357 0.055 Uiso 1 1 calc R . .
C33 C 0.1764(4) 0.08590(15) 0.4399(4) 0.0534(14) Uani 1 1 d . . .
H33 H 0.1213 0.0749 0.3989 0.064 Uiso 1 1 calc R . .
C34 C 0.1597(4) 0.12390(15) 0.4761(4) 0.0548(14) Uani 1 1 d . . .
H34 H 0.0934 0.1382 0.4614 0.066 Uiso 1 1 calc R . .
C35 C 0.2399(4) 0.14009(15) 0.5330(4) 0.0501(12) Uani 1 1 d . A .
H35 H 0.2297 0.1661 0.5573 0.060 Uiso 1 1 calc R . .
C36 C 0.3381(4) 0.11895(12) 0.5566(3) 0.0353(9) Uani 1 1 d . . .
C37 C 0.4217(4) 0.13719(12) 0.6162(3) 0.0373(9) Uani 1 1 d . A .
C38 C 0.4967(4) 0.18487(14) 0.7020(3) 0.0423(10) Uani 1 1 d . . .
C39 C 0.5832(6) 0.23154(19) 0.7928(5) 0.076(2) Uani 1 1 d . . .
C40 C 0.5736(6) 0.27006(18) 0.8432(5) 0.0692(18) Uani 1 1 d . A .
C41 C 0.4889(5) 0.29675(17) 0.8247(5) 0.0652(17) Uani 1 1 d . . .
H41 H 0.4334 0.2903 0.7792 0.078 Uiso 1 1 calc R A .
C42 C 0.4822(6) 0.33300(18) 0.8708(5) 0.0679(17) Uani 1 1 d . A .
H42 H 0.4241 0.3514 0.8564 0.082 Uiso 1 1 calc R . .
C43 C 0.5629(7) 0.34150(19) 0.9385(5) 0.076(2) Uani 1 1 d . . .
H43 H 0.5605 0.3662 0.9703 0.092 Uiso 1 1 calc R A .
C44 C 0.6465(7) 0.3145(2) 0.9600(5) 0.084(2) Uani 1 1 d . A .
H44 H 0.6993 0.3200 1.0083 0.101 Uiso 1 1 calc R . .
C45 C 0.6530(7) 0.2794(2) 0.9108(6) 0.088(3) Uani 1 1 d . . .
H45 H 0.7128 0.2615 0.9235 0.105 Uiso 1 1 calc R A .
C46 C 1.0615(11) 0.0752(4) 1.1108(11) 0.099(4) Uani 0.70 1 d P . .
H46 H 1.0001 0.0873 1.0788 0.119 Uiso 0.70 1 calc PR . .
C47 C 1.2215(12) 0.0879(6) 1.2014(11) 0.140(7) Uani 0.70 1 d P . .
H47A H 1.2482 0.1087 1.2441 0.210 Uiso 0.70 1 calc PR . .
H47B H 1.2682 0.0874 1.1507 0.210 Uiso 0.70 1 calc PR . .
H47C H 1.2242 0.0616 1.2311 0.210 Uiso 0.70 1 calc PR . .
C48 C 1.0724(12) 0.1347(5) 1.1936(10) 0.110(4) Uani 0.70 1 d P . .
H48A H 1.1248 0.1474 1.2379 0.165 Uiso 0.70 1 calc PR . .
H48B H 1.0014 0.1315 1.2194 0.165 Uiso 0.70 1 calc PR . .
H48C H 1.0634 0.1518 1.1401 0.165 Uiso 0.70 1 calc PR . .


_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 O7 2.180(3) . ?
Mn1 O7 2.180(3) 3_656 ?
Mn1 O4 2.195(3) 3_656 ?
Mn1 O4 2.195(3) . ?
Mn1 O1 2.197(3) . ?
Mn1 O1 2.197(3) 3_656 ?
Mn1 Mn2 3.0292(8) . ?
Mn1 Mn2 3.0292(8) 3_656 ?
Mn2 O7 2.162(3) . ?
Mn2 O4 2.168(3) . ?
Mn2 O1 2.180(3) . ?
Mn2 N1 2.215(4) . ?
Mn2 N4 2.222(4) . ?
Mn2 N7 2.246(4) . ?
Mn3 O6A 2.098(6) . ?
Mn3 O3B 2.120(12) . ?
Mn3 O6B 2.130(11) . ?
Mn3 O3A 2.143(6) . ?
Mn3 O9A 2.143(6) . ?
Mn3 O9B 2.156(12) . ?
Mn3 N5 2.222(4) . ?
Mn3 N2 2.228(4) . ?
Mn3 N8 2.232(4) . ?
Mn4 O13 0.952(9) . ?
Mn4 O13 0.952(9) 3_757 ?
Mn4 O10 2.125(13) . ?
Mn4 O10 2.125(13) 3_757 ?
Mn4 O11 2.174(12) . ?
Mn4 O11 2.174(11) 3_757 ?
Mn4 O12 2.250(6) 3_757 ?
Mn4 O12 2.250(6) . ?
O1 C1 1.300(6) . ?
O2A C7A 1.355(16) . ?
O2A C8 1.384(12) . ?
O2B C7B 1.34(4) . ?
O2B C8 1.46(3) . ?
O3A C9 1.211(8) . ?
O3B C9 1.542(16) . ?
O4 C16 1.319(5) . ?
O5 C22 1.367(5) . ?
O5 C23 1.378(6) . ?
O6A C24 1.328(10) . ?
O6B C24 1.264(13) . ?
O7 C31 1.327(5) . ?
O8 C37 1.376(5) . ?
O8 C38 1.402(6) . ?
O9A C39 1.295(10) . ?
O9B C39 1.388(18) . ?
O10 C46 1.196(16) . ?
O10 O13 1.703(14) . ?
O11 O13 1.685(14) . ?
N1 C7B 1.23(3) . ?
N1 C7A 1.331(11) . ?
N1 N2 1.410(5) . ?
N2 C8 1.298(6) . ?
N3 C9 1.322(7) . ?
N3 C8 1.342(6) . ?
N4 C22 1.295(6) . ?
N4 N5 1.430(5) . ?
N5 C23 1.308(6) . ?
N6 C23 1.336(6) . ?
N6 C24 1.338(8) . ?
N7 C37 1.291(6) . ?
N7 N8 1.416(5) . ?
N8 C38 1.305(6) . ?
N9 C38 1.326(6) . ?
N9 C39 1.336(8) . ?
N10 C46 1.263(17) . ?
N10 C48 1.410(17) . ?
N10 C47 1.410(18) . ?
C1 C2 1.421(6) . ?
C1 C6A 1.438(10) . ?
C1 C6B 1.46(3) . ?
C2 C3A 1.387(9) . ?
C2 C3B 1.498(9) . ?
C3A C4A 1.382(11) . ?
C4A C5A 1.376(10) . ?
C5A C6A 1.425(12) . ?
C3B C4B 1.3409 . ?
C4B C5B 1.43(2) . ?
C5B C6B 1.33(3) . ?
C6A C7A 1.417(14) . ?
C6B C7B 1.51(4) . ?
C9 C10 1.505(8) . ?
C10 C11 1.351(10) . ?
C10 C15 1.391(10) . ?
C11 C12 1.418(9) . ?
C12 C13 1.339(12) . ?
C13 C14 1.440(16) . ?
C14 C15 1.368(11) . ?
C16 C17 1.394(6) . ?
C16 C21 1.419(7) . ?
C17 C18 1.387(7) . ?
C18 C19 1.405(8) . ?
C19 C20 1.342(8) . ?
C20 C21 1.421(7) . ?
C21 C22 1.451(6) . ?
C24 C25 1.500(7) . ?
C25 C26 1.366(9) . ?
C25 C30 1.382(9) . ?
C26 C27 1.389(9) . ?
C27 C28 1.350(12) . ?
C28 C29 1.391(11) . ?
C29 C30 1.419(8) . ?
C31 C36 1.418(5) . ?
C31 C32 1.425(6) . ?
C32 C33 1.369(7) . ?
C33 C34 1.394(7) . ?
C34 C35 1.360(7) . ?
C35 C36 1.412(7) . ?
C36 C37 1.438(6) . ?
C39 C40 1.494(7) . ?
C40 C41 1.375(9) . ?
C40 C45 1.384(9) . ?
C41 C42 1.393(7) . ?
C42 C43 1.389(10) . ?
C43 C44 1.378(11) . ?
C44 C45 1.383(9) . ?

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
O7 Mn1 O7 180.00(7) . 3_656 ?
O7 Mn1 O4 102.93(12) . 3_656 ?
O7 Mn1 O4 77.07(12) 3_656 3_656 ?
O7 Mn1 O4 77.07(12) . . ?
O7 Mn1 O4 102.93(12) 3_656 . ?
O4 Mn1 O4 180.00(13) 3_656 . ?
O7 Mn1 O1 77.71(11) . . ?
O7 Mn1 O1 102.29(11) 3_656 . ?
O4 Mn1 O1 104.95(12) 3_656 . ?
O4 Mn1 O1 75.05(12) . . ?
O7 Mn1 O1 102.29(11) . 3_656 ?
O7 Mn1 O1 77.71(11) 3_656 3_656 ?
O4 Mn1 O1 75.05(12) 3_656 3_656 ?
O4 Mn1 O1 104.95(12) . 3_656 ?
O1 Mn1 O1 180.0 . 3_656 ?
O7 Mn1 Mn2 45.53(8) . . ?
O7 Mn1 Mn2 134.47(8) 3_656 . ?
O4 Mn1 Mn2 134.34(8) 3_656 . ?
O4 Mn1 Mn2 45.66(8) . . ?
O1 Mn1 Mn2 45.97(8) . . ?
O1 Mn1 Mn2 134.03(8) 3_656 . ?
O7 Mn1 Mn2 134.47(8) . 3_656 ?
O7 Mn1 Mn2 45.53(8) 3_656 3_656 ?
O4 Mn1 Mn2 45.66(8) 3_656 3_656 ?
O4 Mn1 Mn2 134.34(8) . 3_656 ?
O1 Mn1 Mn2 134.03(8) . 3_656 ?
O1 Mn1 Mn2 45.97(8) 3_656 3_656 ?
Mn2 Mn1 Mn2 180.000(15) . 3_656 ?
O7 Mn2 O4 78.00(12) . . ?
O7 Mn2 O1 78.44(12) . . ?
O4 Mn2 O1 75.93(12) . . ?
O7 Mn2 N1 134.13(15) . . ?
O4 Mn2 N1 133.41(14) . . ?
O1 Mn2 N1 79.48(12) . . ?
O7 Mn2 N4 129.69(14) . . ?
O4 Mn2 N4 78.64(13) . . ?
O1 Mn2 N4 136.16(13) . . ?
N1 Mn2 N4 93.29(15) . . ?
O7 Mn2 N7 78.17(12) . . ?
O4 Mn2 N7 134.89(13) . . ?
O1 Mn2 N7 134.52(14) . . ?
N1 Mn2 N7 89.79(14) . . ?
N4 Mn2 N7 88.08(14) . . ?
O7 Mn2 Mn1 45.99(8) . . ?
O4 Mn2 Mn1 46.39(8) . . ?
O1 Mn2 Mn1 46.43(8) . . ?
N1 Mn2 Mn1 125.87(9) . . ?
N4 Mn2 Mn1 124.76(10) . . ?
N7 Mn2 Mn1 124.17(10) . . ?
O6A Mn3 O3B 61.0(4) . . ?
O6A Mn3 O6B 28.4(4) . . ?
O3B Mn3 O6B 84.3(6) . . ?
O6A Mn3 O3A 84.8(3) . . ?
O3B Mn3 O3A 29.4(4) . . ?
O6B Mn3 O3A 100.6(4) . . ?
O6A Mn3 O9A 88.6(3) . . ?
O3B Mn3 O9A 99.2(4) . . ?
O6B Mn3 O9A 67.5(4) . . ?
O3A Mn3 O9A 83.0(3) . . ?
O6A Mn3 O9B 100.5(4) . . ?
O3B Mn3 O9B 86.2(6) . . ?
O6B Mn3 O9B 86.8(5) . . ?
O3A Mn3 O9B 63.2(5) . . ?
O9A Mn3 O9B 24.7(4) . . ?
O6A Mn3 N5 77.3(2) . . ?
O3B Mn3 N5 120.8(5) . . ?
O6B Mn3 N5 74.8(3) . . ?
O3A Mn3 N5 149.1(3) . . ?
O9A Mn3 N5 120.9(3) . . ?
O9B Mn3 N5 144.6(5) . . ?
O6A Mn3 N2 118.1(3) . . ?
O3B Mn3 N2 76.3(3) . . ?
O6B Mn3 N2 145.0(4) . . ?
O3A Mn3 N2 75.98(18) . . ?
O9A Mn3 N2 143.7(3) . . ?
O9B Mn3 N2 120.0(5) . . ?
N5 Mn3 N2 90.45(15) . . ?
O6A Mn3 N8 149.2(3) . . ?
O3B Mn3 N8 147.4(4) . . ?
O6B Mn3 N8 121.8(5) . . ?
O3A Mn3 N8 119.3(3) . . ?
O9A Mn3 N8 76.70(19) . . ?
O9B Mn3 N8 77.0(4) . . ?
N5 Mn3 N8 87.25(15) . . ?
N2 Mn3 N8 88.07(14) . . ?
O13 Mn4 O13 180.000(2) . 3_757 ?
O13 Mn4 O10 51.5(6) . . ?
O13 Mn4 O10 128.5(6) 3_757 . ?
O13 Mn4 O10 128.5(6) . 3_757 ?
O13 Mn4 O10 51.5(6) 3_757 3_757 ?
O10 Mn4 O10 180.0(6) . 3_757 ?
O13 Mn4 O11 47.6(8) . . ?
O13 Mn4 O11 132.4(8) 3_757 . ?
O10 Mn4 O11 98.0(8) . . ?
O10 Mn4 O11 82.0(8) 3_757 . ?
O13 Mn4 O11 132.4(8) . 3_757 ?
O13 Mn4 O11 47.6(8) 3_757 3_757 ?
O10 Mn4 O11 82.0(8) . 3_757 ?
O10 Mn4 O11 98.0(8) 3_757 3_757 ?
O11 Mn4 O11 180.0(9) . 3_757 ?
O13 Mn4 O12 104.3(5) . 3_757 ?
O13 Mn4 O12 75.7(5) 3_757 3_757 ?
O10 Mn4 O12 94.9(3) . 3_757 ?
O10 Mn4 O12 85.1(3) 3_757 3_757 ?
O11 Mn4 O12 92.8(3) . 3_757 ?
O11 Mn4 O12 87.2(3) 3_757 3_757 ?
O13 Mn4 O12 75.7(5) . . ?
O13 Mn4 O12 104.3(5) 3_757 . ?
O10 Mn4 O12 85.1(3) . . ?
O10 Mn4 O12 94.9(3) 3_757 . ?
O11 Mn4 O12 87.2(3) . . ?
O11 Mn4 O12 92.8(3) 3_757 . ?
O12 Mn4 O12 180.000(1) 3_757 . ?
C1 O1 Mn2 136.9(3) . . ?
C1 O1 Mn1 133.7(3) . . ?
Mn2 O1 Mn1 87.61(11) . . ?
C7A O2A C8 104.7(9) . . ?
C7B O2B C8 102(2) . . ?
C9 O3A Mn3 136.1(5) . . ?
C9 O3B Mn3 116.6(8) . . ?
C16 O4 Mn2 137.9(3) . . ?
C16 O4 Mn1 132.0(3) . . ?
Mn2 O4 Mn1 87.95(11) . . ?
C22 O5 C23 105.4(4) . . ?
C24 O6A Mn3 127.2(6) . . ?
C24 O6B Mn3 129.1(9) . . ?
C31 O7 Mn2 139.3(3) . . ?
C31 O7 Mn1 132.3(3) . . ?
Mn2 O7 Mn1 88.48(11) . . ?
C37 O8 C38 104.5(3) . . ?
C39 O9A Mn3 132.5(5) . . ?
C39 O9B Mn3 125.1(9) . . ?
C46 O10 O13 109.2(13) . . ?
C46 O10 Mn4 132.2(11) . . ?
O13 O10 Mn4 25.9(4) . . ?
O13 O11 Mn4 24.6(4) . . ?
Mn4 O13 O11 107.8(11) . . ?
Mn4 O13 O10 102.6(8) . . ?
O11 O13 O10 146.3(11) . . ?
C7B N1 C7A 23.3(8) . . ?
C7B N1 N2 106.0(13) . . ?
C7A N1 N2 106.6(6) . . ?
C7B N1 Mn2 128.5(13) . . ?
C7A N1 Mn2 127.2(5) . . ?
N2 N1 Mn2 124.5(3) . . ?
C8 N2 N1 106.9(4) . . ?
C8 N2 Mn3 125.5(3) . . ?
N1 N2 Mn3 127.1(3) . . ?
C9 N3 C8 117.1(5) . . ?
C22 N4 N5 106.4(4) . . ?
C22 N4 Mn2 130.1(3) . . ?
N5 N4 Mn2 123.4(3) . . ?
C23 N5 N4 107.2(4) . . ?
C23 N5 Mn3 125.2(3) . . ?
N4 N5 Mn3 127.4(3) . . ?
C23 N6 C24 117.0(5) . . ?
C37 N7 N8 107.6(3) . . ?
C37 N7 Mn2 129.0(3) . . ?
N8 N7 Mn2 123.2(3) . . ?
C38 N8 N7 107.3(4) . . ?
C38 N8 Mn3 125.0(3) . . ?
N7 N8 Mn3 127.6(3) . . ?
C38 N9 C39 117.0(5) . . ?
C46 N10 C48 121.4(13) . . ?
C46 N10 C47 121.5(14) . . ?
C48 N10 C47 115.8(14) . . ?
O1 C1 C2 121.1(4) . . ?
O1 C1 C6A 121.6(5) . . ?
C2 C1 C6A 116.7(5) . . ?
O1 C1 C6B 118.1(12) . . ?
C2 C1 C6B 116.9(12) . . ?
C6A C1 C6B 28.0(11) . . ?
C3A C2 C1 120.6(5) . . ?
C3A C2 C3B 42.3(5) . . ?
C1 C2 C3B 117.1(5) . . ?
C4A C3A C2 121.9(6) . . ?
C5A C4A C3A 120.0(7) . . ?
C4A C5A C6A 119.8(7) . . ?
C4B C3B C2 119.7(3) . . ?
C3B C4B C5B 117.5(10) . . ?
C6B C5B C4B 123(2) . . ?
C7A C6A C5A 117.9(8) . . ?
C7A C6A C1 121.3(8) . . ?
C5A C6A C1 120.6(7) . . ?
C5B C6B C1 121(2) . . ?
C5B C6B C7B 119(3) . . ?
C1 C6B C7B 119(2) . . ?
N1 C7A O2A 110.6(9) . . ?
N1 C7A C6A 129.9(9) . . ?
O2A C7A C6A 119.5(9) . . ?
N1 C7B O2B 115(3) . . ?
N1 C7B C6B 130(2) . . ?
O2B C7B C6B 112(3) . . ?
N2 C8 N3 134.0(5) . . ?
N2 C8 O2A 111.1(6) . . ?
N3 C8 O2A 114.8(6) . . ?
N2 C8 O2B 106.6(13) . . ?
N3 C8 O2B 117.2(13) . . ?
O2A C8 O2B 21.3(8) . . ?
O3A C9 N3 126.2(6) . . ?
O3A C9 C10 113.0(6) . . ?
N3 C9 C10 117.8(6) . . ?
O3A C9 O3B 44.3(6) . . ?
N3 C9 O3B 116.4(7) . . ?
C10 C9 O3B 118.4(7) . . ?
C11 C10 C15 119.8(7) . . ?
C11 C10 C9 122.9(6) . . ?
C15 C10 C9 117.2(7) . . ?
C10 C11 C12 119.6(7) . . ?
C13 C12 C11 120.7(9) . . ?
C12 C13 C14 120.2(8) . . ?
C15 C14 C13 117.4(10) . . ?
C14 C15 C10 122.0(11) . . ?
O4 C16 C17 120.7(4) . . ?
O4 C16 C21 122.0(4) . . ?
C17 C16 C21 117.3(4) . . ?
C18 C17 C16 121.6(5) . . ?
C17 C18 C19 120.8(5) . . ?
C20 C19 C18 118.7(5) . . ?
C19 C20 C21 122.1(5) . . ?
C16 C21 C20 119.5(4) . . ?
C16 C21 C22 121.0(4) . . ?
C20 C21 C22 119.5(5) . . ?
N4 C22 O5 111.2(4) . . ?
N4 C22 C21 129.4(4) . . ?
O5 C22 C21 119.4(4) . . ?
N5 C23 N6 133.0(5) . . ?
N5 C23 O5 109.7(4) . . ?
N6 C23 O5 117.3(4) . . ?
O6B C24 O6A 47.0(7) . . ?
O6B C24 N6 115.8(8) . . ?
O6A C24 N6 126.5(5) . . ?
O6B C24 C25 115.7(7) . . ?
O6A C24 C25 115.3(6) . . ?
N6 C24 C25 116.6(6) . . ?
C26 C25 C30 119.6(5) . . ?
C26 C25 C24 123.0(6) . . ?
C30 C25 C24 117.4(6) . . ?
C25 C26 C27 120.3(7) . . ?
C28 C27 C26 120.6(8) . . ?
C27 C28 C29 121.3(6) . . ?
C28 C29 C30 117.4(7) . . ?
C25 C30 C29 120.7(7) . . ?
O7 C31 C36 121.8(4) . . ?
O7 C31 C32 120.5(4) . . ?
C36 C31 C32 117.7(4) . . ?
C33 C32 C31 119.8(4) . . ?
C32 C33 C34 122.4(5) . . ?
C35 C34 C33 118.8(5) . . ?
C34 C35 C36 121.3(4) . . ?
C35 C36 C31 119.9(4) . . ?
C35 C36 C37 119.8(4) . . ?
C31 C36 C37 120.3(4) . . ?
N7 C37 O8 110.9(4) . . ?
N7 C37 C36 131.4(4) . . ?
O8 C37 C36 117.7(4) . . ?
N8 C38 N9 135.7(5) . . ?
N8 C38 O8 109.6(4) . . ?
N9 C38 O8 114.6(4) . . ?
O9A C39 N9 124.7(6) . . ?
O9A C39 O9B 39.8(6) . . ?
N9 C39 O9B 121.4(7) . . ?
O9A C39 C40 118.8(6) . . ?
N9 C39 C40 115.7(6) . . ?
O9B C39 C40 112.8(7) . . ?
C41 C40 C45 118.6(6) . . ?
C41 C40 C39 122.4(6) . . ?
C45 C40 C39 119.0(6) . . ?
C40 C41 C42 121.8(6) . . ?
C43 C42 C41 118.2(6) . . ?
C44 C43 C42 120.8(6) . . ?
C43 C44 C45 119.6(7) . . ?
C44 C45 C40 120.9(7) . . ?
O10 C46 N10 127.4(15) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 1009186'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H54 Mn5 N18 O18, 2(C4 H12 N)'
_chemical_formula_sum            'C98 H78 Mn5 N20 O18'
_chemical_formula_weight         2098.50

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           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.879(2)
_cell_length_b                   31.352(6)
_cell_length_c                   16.426(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.25(3)
_cell_angle_gamma                90.00
_cell_volume                     6101(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2150
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7741
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42602
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10702
_reflns_number_gt                8842
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.338 0.000 0.162 1047 170 ' '
2 -0.487 0.500 0.513 1047 171 ' '
_platon_squeeze_details          
;
SQUEEZE removed about 8.5 disordered DMF molecules per unit cell. 
This value calculated based upon volume/count_electrons analysis.
;


_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)+(0.0785P)²+9.5040P] 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         10702
_refine_ls_number_parameters     641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.005
_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 0.5000 0.0000 0.5000 0.0277(2) Uani 1 2 d S . .
Mn2 Mn 0.60600(5) 0.057904(19) 0.62965(4) 0.02531(18) Uani 1 1 d . . .
Mn3 Mn 0.74987(6) 0.13803(2) 0.79894(4) 0.03141(19) Uani 1 1 d . . .
O1 O 0.4497(2) 0.06016(9) 0.55187(18) 0.0326(7) Uani 1 1 d . . .
O2 O 0.4058(3) 0.16731(9) 0.70050(19) 0.0361(7) Uani 1 1 d . . .
O3 O 0.6661(3) 0.18184(11) 0.8740(2) 0.0499(9) Uani 1 1 d . . .
O4 O 0.5512(3) -0.00778(9) 0.63051(17) 0.0312(7) Uani 1 1 d . . .
O5 O 0.7328(3) 0.00203(9) 0.86131(18) 0.0327(7) Uani 1 1 d . . .
O6 O 0.8501(3) 0.12305(10) 0.9084(2) 0.0445(8) Uani 1 1 d . . .
O7 O 0.6605(2) 0.03380(9) 0.51482(17) 0.0312(7) Uani 1 1 d . . .
O8 O 0.8854(3) 0.13679(10) 0.5578(2) 0.0384(8) Uani 1 1 d . . .
O9 O 0.8641(3) 0.19054(11) 0.7817(2) 0.0480(9) Uani 1 1 d . . .
N1 N 0.5210(3) 0.11429(11) 0.6794(2) 0.0301(8) Uani 1 1 d . . .
N2 N 0.5712(3) 0.14009(11) 0.7427(2) 0.0298(8) Uani 1 1 d . . .
N3 N 0.5006(3) 0.20489(11) 0.8027(2) 0.0383(9) Uani 1 1 d . . .
N4 N 0.6717(3) 0.03945(11) 0.7542(2) 0.0295(8) Uani 1 1 d . . .
N5 N 0.7312(3) 0.06700(11) 0.8099(2) 0.0324(8) Uani 1 1 d . . .
N6 N 0.8256(3) 0.05207(12) 0.9437(2) 0.0374(9) Uani 1 1 d . . .
N7 N 0.7565(3) 0.09908(11) 0.6134(2) 0.0276(8) Uani 1 1 d . . .
N8 N 0.8016(3) 0.12856(11) 0.6719(2) 0.0320(8) Uani 1 1 d . . .
N9 N 0.9475(3) 0.18263(13) 0.6593(3) 0.0404(9) Uani 1 1 d . . .
N10 N 1.2153(5) 0.1676(2) 0.9514(4) 0.0827(19) Uani 1 1 d . . .
C1 C 0.3583(4) 0.08364(14) 0.5417(3) 0.0329(10) Uani 1 1 d . . .
C2 C 0.2742(4) 0.07463(16) 0.4785(3) 0.0390(11) Uani 1 1 d . . .
H2 H 0.2830 0.0509 0.4436 0.047 Uiso 1 1 calc R . .
C3 C 0.1789(4) 0.10025(18) 0.4670(3) 0.0469(13) Uani 1 1 d . . .
H3A H 0.1238 0.0937 0.4239 0.056 Uiso 1 1 calc R . .
C4 C 0.1618(4) 0.13485(18) 0.5164(3) 0.0474(13) Uani 1 1 d . . .
H4 H 0.0958 0.1519 0.5077 0.057 Uiso 1 1 calc R . .
C5 C 0.2425(4) 0.14426(16) 0.5785(3) 0.0431(12) Uani 1 1 d . . .
H5 H 0.2319 0.1680 0.6131 0.052 Uiso 1 1 calc R . .
C6 C 0.3401(4) 0.11910(14) 0.5914(3) 0.0321(10) Uani 1 1 d . . .
C7 C 0.4246(4) 0.13140(13) 0.6567(3) 0.0306(10) Uani 1 1 d . . .
C8 C 0.4994(4) 0.17139(14) 0.7533(3) 0.0331(10) Uani 1 1 d . . .
C9 C 0.5854(5) 0.20766(15) 0.8605(3) 0.0411(12) Uani 1 1 d . . .
C10 C 0.5838(5) 0.24616(15) 0.9154(3) 0.0460(13) Uani 1 1 d . . .
C11 C 0.6760(6) 0.2538(2) 0.9700(5) 0.080(2) Uani 1 1 d . . .
H11 H 0.7387 0.2349 0.9729 0.096 Uiso 1 1 calc R . .
C12 C 0.6758(7) 0.2894(3) 1.0209(6) 0.116(4) Uani 1 1 d . . .
H12 H 0.7397 0.2952 1.0575 0.139 Uiso 1 1 calc R . .
C13 C 0.5857(7) 0.3159(2) 1.0187(5) 0.097(3) Uani 1 1 d . . .
H13 H 0.5866 0.3399 1.0539 0.116 Uiso 1 1 calc R . .
C14 C 0.4915(7) 0.30810(19) 0.9650(5) 0.076(2) Uani 1 1 d . . .
H14 H 0.4281 0.3266 0.9642 0.091 Uiso 1 1 calc R . .
C15 C 0.4902(6) 0.27313(16) 0.9127(4) 0.0569(15) Uani 1 1 d . . .
H15 H 0.4265 0.2677 0.8757 0.068 Uiso 1 1 calc R . .
C16 C 0.5666(4) -0.04134(13) 0.6788(3) 0.0282(9) Uani 1 1 d . . .
C17 C 0.5222(4) -0.08115(15) 0.6543(3) 0.0381(11) Uani 1 1 d . . .
H17 H 0.4814 -0.0840 0.6026 0.046 Uiso 1 1 calc R . .
C18 C 0.5377(4) -0.11680(15) 0.7054(3) 0.0422(12) Uani 1 1 d . . .
H18 H 0.5058 -0.1434 0.6883 0.051 Uiso 1 1 calc R . .
C19 C 0.5985(4) -0.11390(15) 0.7800(3) 0.0445(12) Uani 1 1 d . . .
H19 H 0.6100 -0.1384 0.8136 0.053 Uiso 1 1 calc R . .
C20 C 0.6422(4) -0.07512(15) 0.8052(3) 0.0401(11) Uani 1 1 d . . .
H20 H 0.6827 -0.0730 0.8571 0.048 Uiso 1 1 calc R . .
C21 C 0.6285(4) -0.03862(13) 0.7561(3) 0.0292(9) Uani 1 1 d . . .
C22 C 0.6752(4) 0.00144(13) 0.7863(2) 0.0297(9) Uani 1 1 d . . .
C23 C 0.7661(4) 0.04369(14) 0.8723(3) 0.0306(9) Uani 1 1 d . . .
C24 C 0.8618(4) 0.09148(14) 0.9569(3) 0.0336(10) Uani 1 1 d . . .
C25 C 0.9268(4) 0.09926(15) 1.0364(3) 0.0352(10) Uani 1 1 d . . .
C26 C 0.9294(4) 0.13956(17) 1.0695(3) 0.0454(12) Uani 1 1 d . . .
H26 H 0.8903 0.1621 1.0410 0.054 Uiso 1 1 calc R . .
C27 C 0.9891(5) 0.14783(18) 1.1449(3) 0.0533(14) Uani 1 1 d . . .
H27 H 0.9877 0.1755 1.1684 0.064 Uiso 1 1 calc R . .
C28 C 1.0498(5) 0.11558(18) 1.1847(3) 0.0488(13) Uani 1 1 d . . .
H28 H 1.0927 0.1212 1.2347 0.059 Uiso 1 1 calc R . .
C29 C 1.0478(4) 0.07493(17) 1.1514(3) 0.0436(12) Uani 1 1 d . . .
H29 H 1.0895 0.0526 1.1786 0.052 Uiso 1 1 calc R . .
C30 C 0.9848(4) 0.06669(16) 1.0781(3) 0.0416(11) Uani 1 1 d . . .
H30 H 0.9815 0.0385 1.0567 0.050 Uiso 1 1 calc R . .
C31 C 0.7246(4) 0.04727(15) 0.4575(3) 0.0326(10) Uani 1 1 d . . .
C32 C 0.7250(4) 0.02574(17) 0.3827(3) 0.0419(11) Uani 1 1 d . . .
H32 H 0.6804 0.0008 0.3737 0.050 Uiso 1 1 calc R . .
C33 C 0.7888(5) 0.0402(2) 0.3225(3) 0.0558(15) Uani 1 1 d . . .
H33 H 0.7887 0.0247 0.2728 0.067 Uiso 1 1 calc R . .
C34 C 0.8541(5) 0.0771(2) 0.3325(4) 0.0671(18) Uani 1 1 d . . .
H34 H 0.8953 0.0875 0.2892 0.081 Uiso 1 1 calc R . .
C35 C 0.8576(5) 0.09781(19) 0.4049(3) 0.0509(14) Uani 1 1 d . . .
H35 H 0.9029 0.1227 0.4126 0.061 Uiso 1 1 calc R . .
C36 C 0.7951(4) 0.08321(15) 0.4694(3) 0.0350(10) Uani 1 1 d . . .
C37 C 0.8075(4) 0.10497(14) 0.5484(3) 0.0326(10) Uani 1 1 d . . .
C38 C 0.8787(4) 0.15062(15) 0.6360(3) 0.0356(10) Uani 1 1 d . . .
C39 C 0.9356(4) 0.20061(15) 0.7314(3) 0.0408(11) Uani 1 1 d . . .
C40 C 1.0162(4) 0.23562(15) 0.7555(3) 0.0447(12) Uani 1 1 d . . .
C41 C 1.1147(4) 0.24203(17) 0.7154(4) 0.0570(15) Uani 1 1 d . . .
H41 H 1.1288 0.2250 0.6694 0.068 Uiso 1 1 calc R . .
C42 C 1.1917(5) 0.27295(18) 0.7422(5) 0.0677(19) Uani 1 1 d . . .
H42 H 1.2604 0.2758 0.7165 0.081 Uiso 1 1 calc R . .
C43 C 1.1701(5) 0.29968(19) 0.8056(4) 0.0623(17) Uani 1 1 d . . .
H43 H 1.2224 0.3214 0.8225 0.075 Uiso 1 1 calc R . .
C44 C 1.0722(6) 0.2947(2) 0.8444(4) 0.0698(19) Uani 1 1 d . . .
H44 H 1.0567 0.3134 0.8877 0.084 Uiso 1 1 calc R . .
C45 C 0.9951(5) 0.26241(18) 0.8209(4) 0.0572(15) Uani 1 1 d . . .
H45 H 0.9289 0.2587 0.8492 0.069 Uiso 1 1 calc R . .
C46 C 1.2350(6) 0.1370(3) 1.0192(5) 0.111(4) Uani 1 1 d . . .
H46A H 1.2655 0.1104 0.9985 0.167 Uiso 1 1 calc R . .
H46B H 1.1635 0.1311 1.0432 0.167 Uiso 1 1 calc R . .
H46C H 1.2889 0.1492 1.0609 0.167 Uiso 1 1 calc R . .
C47 C 1.1897(9) 0.2144(4) 0.9850(6) 0.145(5) Uani 1 1 d . . .
H47A H 1.2466 0.2218 1.0290 0.217 Uiso 1 1 calc R . .
H47B H 1.1146 0.2148 1.0060 0.217 Uiso 1 1 calc R . .
H47C H 1.1923 0.2352 0.9406 0.217 Uiso 1 1 calc R . .
C48 C 1.3174(6) 0.1720(3) 0.9105(5) 0.109(3) Uani 1 1 d . . .
H48A H 1.3812 0.1762 0.9510 0.163 Uiso 1 1 calc R . .
H48B H 1.3108 0.1967 0.8737 0.163 Uiso 1 1 calc R . .
H48C H 1.3297 0.1462 0.8788 0.163 Uiso 1 1 calc R . .
C49 C 1.1235(7) 0.1497(3) 0.8892(5) 0.116(4) Uani 1 1 d . . .
H49A H 1.1268 0.1647 0.8370 0.174 Uiso 1 1 calc R . .
H49B H 1.0490 0.1540 0.9098 0.174 Uiso 1 1 calc R . .
H49C H 1.1364 0.1192 0.8811 0.174 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 O1 2.172(3) 3_656 ?
Mn1 O1 2.172(3) . ?
Mn1 O7 2.179(3) 3_656 ?
Mn1 O7 2.179(3) . ?
Mn1 O4 2.198(3) 3_656 ?
Mn1 O4 2.198(3) . ?
Mn1 Mn2 3.0033(8) 3_656 ?
Mn1 Mn2 3.0033(9) . ?
Mn2 O4 2.160(3) . ?
Mn2 O7 2.175(3) . ?
Mn2 O1 2.176(3) . ?
Mn2 N4 2.212(4) . ?
Mn2 N1 2.221(4) . ?
Mn2 N7 2.237(3) . ?
Mn3 O6 2.134(3) . ?
Mn3 O3 2.139(3) . ?
Mn3 O9 2.165(3) . ?
Mn3 N8 2.238(4) . ?
Mn3 N5 2.246(4) . ?
Mn3 N2 2.252(4) . ?
O1 C1 1.312(5) . ?
O2 C7 1.363(5) . ?
O2 C8 1.365(6) . ?
O3 C9 1.261(6) . ?
O4 C16 1.323(5) . ?
O5 C22 1.364(5) . ?
O5 C23 1.373(5) . ?
O6 C24 1.272(5) . ?
O7 C31 1.323(5) . ?
O8 C37 1.362(5) . ?
O8 C38 1.364(5) . ?
O9 C39 1.268(6) . ?
N1 C7 1.294(6) . ?
N1 N2 1.414(5) . ?
N2 C8 1.321(6) . ?
N3 C8 1.326(6) . ?
N3 C9 1.336(7) . ?
N4 C22 1.303(5) . ?
N4 N5 1.410(5) . ?
N5 C23 1.301(5) . ?
N6 C24 1.321(6) . ?
N6 C23 1.350(6) . ?
N7 C37 1.280(6) . ?
N7 N8 1.410(5) . ?
N8 C38 1.321(6) . ?
N9 C39 1.329(6) . ?
N9 C38 1.332(6) . ?
N10 C48 1.437(9) . ?
N10 C46 1.475(8) . ?
N10 C49 1.543(10) . ?
N10 C47 1.606(12) . ?
C1 C6 1.405(6) . ?
C1 C2 1.415(6) . ?
C2 C3 1.390(7) . ?
C3 C4 1.378(8) . ?
C4 C5 1.380(7) . ?
C5 C6 1.406(6) . ?
C6 C7 1.465(6) . ?
C9 C10 1.507(6) . ?
C10 C11 1.384(8) . ?
C10 C15 1.395(8) . ?
C11 C12 1.395(9) . ?
C12 C13 1.353(12) . ?
C13 C14 1.394(11) . ?
C14 C15 1.393(8) . ?
C16 C17 1.402(6) . ?
C16 C21 1.422(6) . ?
C17 C18 1.401(6) . ?
C18 C19 1.380(7) . ?
C19 C20 1.374(7) . ?
C20 C21 1.402(6) . ?
C21 C22 1.446(6) . ?
C24 C25 1.487(6) . ?
C25 C26 1.375(7) . ?
C25 C30 1.384(7) . ?
C26 C27 1.406(7) . ?
C27 C28 1.378(8) . ?
C28 C29 1.387(7) . ?
C29 C30 1.393(7) . ?
C31 C32 1.402(6) . ?
C31 C36 1.409(6) . ?
C32 C33 1.366(7) . ?
C33 C34 1.396(8) . ?
C34 C35 1.354(8) . ?
C35 C36 1.413(7) . ?
C36 C37 1.464(6) . ?
C39 C40 1.491(7) . ?
C40 C41 1.399(8) . ?
C40 C45 1.400(8) . ?
C41 C42 1.382(8) . ?
C42 C43 1.376(9) . ?
C43 C44 1.376(9) . ?
C44 C45 1.399(8) . ?

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 O1 180.000(1) 3_656 . ?
O1 Mn1 O7 78.33(11) 3_656 3_656 ?
O1 Mn1 O7 101.67(11) . 3_656 ?
O1 Mn1 O7 101.67(11) 3_656 . ?
O1 Mn1 O7 78.33(11) . . ?
O7 Mn1 O7 180.00(13) 3_656 . ?
O1 Mn1 O4 77.17(11) 3_656 3_656 ?
O1 Mn1 O4 102.83(11) . 3_656 ?
O7 Mn1 O4 76.62(11) 3_656 3_656 ?
O7 Mn1 O4 103.38(11) . 3_656 ?
O1 Mn1 O4 102.83(11) 3_656 . ?
O1 Mn1 O4 77.17(11) . . ?
O7 Mn1 O4 103.38(11) 3_656 . ?
O7 Mn1 O4 76.62(11) . . ?
O4 Mn1 O4 180.0 3_656 . ?
O1 Mn1 Mn2 46.36(7) 3_656 3_656 ?
O1 Mn1 Mn2 133.64(7) . 3_656 ?
O7 Mn1 Mn2 46.32(8) 3_656 3_656 ?
O7 Mn1 Mn2 133.68(8) . 3_656 ?
O4 Mn1 Mn2 45.92(8) 3_656 3_656 ?
O4 Mn1 Mn2 134.08(8) . 3_656 ?
O1 Mn1 Mn2 133.64(7) 3_656 . ?
O1 Mn1 Mn2 46.36(7) . . ?
O7 Mn1 Mn2 133.68(8) 3_656 . ?
O7 Mn1 Mn2 46.32(8) . . ?
O4 Mn1 Mn2 134.08(8) 3_656 . ?
O4 Mn1 Mn2 45.92(8) . . ?
Mn2 Mn1 Mn2 180.000(18) 3_656 . ?
O4 Mn2 O7 77.50(11) . . ?
O4 Mn2 O1 77.89(11) . . ?
O7 Mn2 O1 78.34(11) . . ?
O4 Mn2 N4 80.25(12) . . ?
O7 Mn2 N4 127.16(12) . . ?
O1 Mn2 N4 141.17(13) . . ?
O4 Mn2 N1 127.65(13) . . ?
O7 Mn2 N1 140.19(12) . . ?
O1 Mn2 N1 78.39(12) . . ?
N4 Mn2 N1 90.39(13) . . ?
O4 Mn2 N7 142.65(12) . . ?
O7 Mn2 N7 78.78(12) . . ?
O1 Mn2 N7 124.48(12) . . ?
N4 Mn2 N7 91.76(13) . . ?
N1 Mn2 N7 88.48(13) . . ?
O4 Mn2 Mn1 46.97(7) . . ?
O7 Mn2 Mn1 46.44(8) . . ?
O1 Mn2 Mn1 46.25(8) . . ?
N4 Mn2 Mn1 126.76(9) . . ?
N1 Mn2 Mn1 124.32(9) . . ?
N7 Mn2 Mn1 124.13(9) . . ?
O6 Mn3 O3 84.84(14) . . ?
O6 Mn3 O9 87.80(13) . . ?
O3 Mn3 O9 84.82(14) . . ?
O6 Mn3 N8 125.57(14) . . ?
O3 Mn3 N8 142.53(14) . . ?
O9 Mn3 N8 76.16(13) . . ?
O6 Mn3 N5 76.50(13) . . ?
O3 Mn3 N5 122.51(15) . . ?
O9 Mn3 N5 146.17(15) . . ?
N8 Mn3 N5 88.79(13) . . ?
O6 Mn3 N2 143.31(14) . . ?
O3 Mn3 N2 75.72(13) . . ?
O9 Mn3 N2 120.34(14) . . ?
N8 Mn3 N2 86.40(13) . . ?
N5 Mn3 N2 88.05(13) . . ?
C1 O1 Mn1 133.4(3) . . ?
C1 O1 Mn2 139.0(3) . . ?
Mn1 O1 Mn2 87.39(10) . . ?
C7 O2 C8 104.8(3) . . ?
C9 O3 Mn3 133.7(3) . . ?
C16 O4 Mn2 137.2(3) . . ?
C16 O4 Mn1 133.6(3) . . ?
Mn2 O4 Mn1 87.11(10) . . ?
C22 O5 C23 104.6(3) . . ?
C24 O6 Mn3 136.7(3) . . ?
C31 O7 Mn2 136.9(3) . . ?
C31 O7 Mn1 128.4(3) . . ?
Mn2 O7 Mn1 87.23(10) . . ?
C37 O8 C38 104.6(3) . . ?
C39 O9 Mn3 137.0(3) . . ?
C7 N1 N2 106.9(3) . . ?
C7 N1 Mn2 129.8(3) . . ?
N2 N1 Mn2 123.2(3) . . ?
C8 N2 N1 106.3(3) . . ?
C8 N2 Mn3 124.5(3) . . ?
N1 N2 Mn3 128.2(3) . . ?
C8 N3 C9 117.4(4) . . ?
C22 N4 N5 107.4(3) . . ?
C22 N4 Mn2 127.7(3) . . ?
N5 N4 Mn2 124.5(3) . . ?
C23 N5 N4 106.4(3) . . ?
C23 N5 Mn3 126.3(3) . . ?
N4 N5 Mn3 127.1(3) . . ?
C24 N6 C23 117.9(4) . . ?
C37 N7 N8 107.1(3) . . ?
C37 N7 Mn2 127.9(3) . . ?
N8 N7 Mn2 124.3(2) . . ?
C38 N8 N7 106.2(3) . . ?
C38 N8 Mn3 126.5(3) . . ?
N7 N8 Mn3 127.2(3) . . ?
C39 N9 C38 118.2(4) . . ?
C48 N10 C46 108.9(6) . . ?
C48 N10 C49 107.7(7) . . ?
C46 N10 C49 109.3(6) . . ?
C48 N10 C47 105.1(7) . . ?
C46 N10 C47 111.0(7) . . ?
C49 N10 C47 114.6(7) . . ?
O1 C1 C6 122.1(4) . . ?
O1 C1 C2 120.9(4) . . ?
C6 C1 C2 117.0(4) . . ?
C3 C2 C1 120.5(5) . . ?
C4 C3 C2 121.9(5) . . ?
C3 C4 C5 118.6(5) . . ?
C4 C5 C6 120.7(5) . . ?
C1 C6 C5 121.2(4) . . ?
C1 C6 C7 120.5(4) . . ?
C5 C6 C7 118.3(4) . . ?
N1 C7 O2 111.5(4) . . ?
N1 C7 C6 130.2(4) . . ?
O2 C7 C6 118.3(4) . . ?
N2 C8 N3 133.7(4) . . ?
N2 C8 O2 110.5(4) . . ?
N3 C8 O2 115.8(4) . . ?
O3 C9 N3 127.3(4) . . ?
O3 C9 C10 116.9(5) . . ?
N3 C9 C10 115.8(5) . . ?
C11 C10 C15 120.4(5) . . ?
C11 C10 C9 118.8(5) . . ?
C15 C10 C9 120.8(5) . . ?
C10 C11 C12 119.4(7) . . ?
C13 C12 C11 120.7(8) . . ?
C12 C13 C14 120.4(6) . . ?
C15 C14 C13 120.0(7) . . ?
C14 C15 C10 119.0(7) . . ?
O4 C16 C17 120.2(4) . . ?
O4 C16 C21 121.8(4) . . ?
C17 C16 C21 117.9(4) . . ?
C18 C17 C16 120.5(4) . . ?
C19 C18 C17 121.1(4) . . ?
C20 C19 C18 119.1(4) . . ?
C19 C20 C21 121.6(4) . . ?
C20 C21 C16 119.6(4) . . ?
C20 C21 C22 119.1(4) . . ?
C16 C21 C22 121.2(4) . . ?
N4 C22 O5 110.6(4) . . ?
N4 C22 C21 131.0(4) . . ?
O5 C22 C21 118.4(4) . . ?
N5 C23 N6 133.7(4) . . ?
N5 C23 O5 111.0(4) . . ?
N6 C23 O5 115.3(4) . . ?
O6 C24 N6 127.3(4) . . ?
O6 C24 C25 116.6(4) . . ?
N6 C24 C25 116.1(4) . . ?
C26 C25 C30 119.1(4) . . ?
C26 C25 C24 119.5(4) . . ?
C30 C25 C24 121.4(4) . . ?
C25 C26 C27 120.9(5) . . ?
C28 C27 C26 119.6(5) . . ?
C27 C28 C29 119.6(5) . . ?
C28 C29 C30 120.3(5) . . ?
C25 C30 C29 120.4(5) . . ?
O7 C31 C32 120.6(4) . . ?
O7 C31 C36 121.7(4) . . ?
C32 C31 C36 117.7(4) . . ?
C33 C32 C31 120.8(5) . . ?
C32 C33 C34 121.5(5) . . ?
C35 C34 C33 118.8(5) . . ?
C34 C35 C36 121.3(5) . . ?
C31 C36 C35 119.7(4) . . ?
C31 C36 C37 121.0(4) . . ?
C35 C36 C37 119.3(4) . . ?
N7 C37 O8 111.8(4) . . ?
N7 C37 C36 130.6(4) . . ?
O8 C37 C36 117.7(4) . . ?
N8 C38 N9 134.1(4) . . ?
N8 C38 O8 110.2(4) . . ?
N9 C38 O8 115.6(4) . . ?
O9 C39 N9 126.6(4) . . ?
O9 C39 C40 117.3(5) . . ?
N9 C39 C40 116.1(5) . . ?
C41 C40 C45 118.6(5) . . ?
C41 C40 C39 121.6(5) . . ?
C45 C40 C39 119.8(5) . . ?
C42 C41 C40 120.5(6) . . ?
C43 C42 C41 120.8(6) . . ?
C44 C43 C42 119.5(6) . . ?
C43 C44 C45 120.8(6) . . ?
C44 C45 C40 119.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.084
_database_code_depnum_ccdc_archive 'CCDC 1009187'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2(1009188)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H33 Mn3 N9 O12, 2(C3 H7 N O)'
_chemical_formula_sum            'C39 H47 Mn3 N11 O14'
_chemical_formula_weight         1058.70

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           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.609(2)
_cell_length_b                   21.154(4)
_cell_length_c                   18.246(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.68(3)
_cell_angle_gamma                90.00
_cell_volume                     4403.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2180
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.9649
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36833
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10073
_reflns_number_gt                9079
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0227P)²+7.2723P] 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         10073
_refine_ls_number_parameters     635
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_restrained_S_all      3.831
_refine_ls_shift/su_max          0.010
_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 -0.20872(13) 0.54157(7) 0.74436(8) 0.0183(4) Uani 1 1 d . . .
Mn2 Mn 0.00064(13) 0.60999(7) 0.83273(8) 0.0174(4) Uani 1 1 d . . .
Mn3 Mn 0.28825(14) 0.69448(7) 0.95300(9) 0.0198(4) Uani 1 1 d . . .
N1 N 0.0485(7) 0.6123(4) 0.9564(5) 0.0188(17) Uani 1 1 d . . .
N2 N 0.1528(7) 0.6392(4) 0.9971(5) 0.0207(18) Uani 1 1 d . . .
N3 N 0.0381(7) 0.7134(4) 0.8311(5) 0.0208(18) Uani 1 1 d . . .
N4 N 0.1418(7) 0.7414(4) 0.8712(5) 0.0214(18) Uani 1 1 d . . .
N5 N 0.1872(7) 0.5913(4) 0.8222(5) 0.0197(18) Uani 1 1 d . . .
N6 N 0.2858(7) 0.6243(4) 0.8615(5) 0.0212(18) Uani 1 1 d . . .
N7 N 0.4917(7) 0.6173(4) 0.8499(5) 0.0246(19) Uani 1 1 d . . .
N8 N 0.2272(8) 0.8446(4) 0.8563(5) 0.0245(19) Uani 1 1 d . . .
N9 N 0.2259(8) 0.6401(4) 1.1319(5) 0.0231(19) Uani 1 1 d . . .
N10 N 0.3126(9) 0.5811(5) 0.5822(6) 0.034(2) Uani 1 1 d . . .
N11 N -0.0298(9) 0.6952(5) 0.5659(5) 0.030(2) Uani 1 1 d . . .
C1 C -0.1887(9) 0.6961(5) 0.7206(6) 0.022(2) Uani 1 1 d . . .
C2 C -0.2939(10) 0.6975(5) 0.6668(6) 0.027(2) Uani 1 1 d . . .
H2 H -0.3406 0.6604 0.6584 0.032 Uiso 1 1 calc R . .
C3 C -0.3302(10) 0.7512(5) 0.6267(6) 0.029(2) Uani 1 1 d . . .
H3 H -0.4013 0.7506 0.5912 0.035 Uiso 1 1 calc R . .
C4 C -0.2638(11) 0.8065(6) 0.6375(7) 0.033(3) Uani 1 1 d . . .
H4 H -0.2887 0.8432 0.6090 0.039 Uiso 1 1 calc R . .
C5 C -0.1616(10) 0.8074(5) 0.6898(6) 0.029(2) Uani 1 1 d . . .
H5 H -0.1168 0.8451 0.6979 0.034 Uiso 1 1 calc R . .
C6 C -0.1228(9) 0.7528(5) 0.7315(6) 0.023(2) Uani 1 1 d . . .
C7 C -0.0138(9) 0.7556(5) 0.7848(6) 0.021(2) Uani 1 1 d . . .
C8 C 0.1463(9) 0.7985(5) 0.8444(6) 0.022(2) Uani 1 1 d . . .
C9 C 0.3194(10) 0.8363(5) 0.9125(6) 0.026(2) Uani 1 1 d . . .
C10 C 0.4165(10) 0.8842(6) 0.9159(7) 0.034(3) Uani 1 1 d . . .
H10A H 0.3879 0.9258 0.9298 0.040 Uiso 1 1 calc R . .
H10B H 0.4365 0.8885 0.8657 0.040 Uiso 1 1 calc R . .
C11 C 0.5270(11) 0.8671(7) 0.9714(7) 0.040(3) Uani 1 1 d . . .
H11A H 0.5105 0.8684 1.0221 0.059 Uiso 1 1 calc R . .
H11B H 0.5892 0.8974 0.9671 0.059 Uiso 1 1 calc R . .
H11C H 0.5523 0.8244 0.9606 0.059 Uiso 1 1 calc R . .
C12 C -0.1781(9) 0.5382(5) 0.9218(5) 0.019(2) Uani 1 1 d . . .
C13 C -0.2867(9) 0.5070(5) 0.9166(6) 0.021(2) Uani 1 1 d . . .
H13 H -0.3254 0.4918 0.8695 0.025 Uiso 1 1 calc R . .
C14 C -0.3380(10) 0.4978(5) 0.9781(6) 0.026(2) Uani 1 1 d . . .
H14 H -0.4121 0.4775 0.9724 0.031 Uiso 1 1 calc R . .
C15 C -0.2824(9) 0.5181(5) 1.0486(6) 0.025(2) Uani 1 1 d . . .
H15 H -0.3189 0.5127 1.0907 0.031 Uiso 1 1 calc R . .
C16 C -0.1743(10) 0.5459(5) 1.0561(6) 0.024(2) Uani 1 1 d . . .
H16 H -0.1345 0.5581 1.1043 0.028 Uiso 1 1 calc R . .
C17 C -0.1208(9) 0.5568(5) 0.9944(5) 0.019(2) Uani 1 1 d . . .
C18 C -0.0082(9) 0.5886(5) 1.0046(5) 0.019(2) Uani 1 1 d . . .
C19 C 0.1517(9) 0.6282(5) 1.0677(6) 0.020(2) Uani 1 1 d . . .
C20 C 0.3239(10) 0.6733(5) 1.1281(6) 0.027(2) Uani 1 1 d . . .
C21 C 0.4079(10) 0.6809(6) 1.2014(6) 0.032(3) Uani 1 1 d . . .
H21A H 0.3635 0.6822 1.2427 0.039 Uiso 1 1 calc R . .
H21B H 0.4511 0.7212 1.2014 0.039 Uiso 1 1 calc R . .
C22 C 0.4947(12) 0.6260(7) 1.2133(8) 0.048(3) Uani 1 1 d . . .
H22A H 0.4530 0.5869 1.2206 0.072 Uiso 1 1 calc R . .
H22B H 0.5548 0.6342 1.2575 0.072 Uiso 1 1 calc R . .
H22C H 0.5318 0.6217 1.1695 0.072 Uiso 1 1 calc R . .
C23 C 0.0429(9) 0.5048(5) 0.7077(5) 0.020(2) Uani 1 1 d . . .
C24 C -0.0081(9) 0.4625(5) 0.6509(6) 0.025(2) Uani 1 1 d . . .
H24 H -0.0909 0.4618 0.6355 0.030 Uiso 1 1 calc R . .
C25 C 0.0597(10) 0.4223(5) 0.6176(6) 0.028(2) Uani 1 1 d . . .
H25 H 0.0227 0.3943 0.5798 0.033 Uiso 1 1 calc R . .
C26 C 0.1818(10) 0.4219(5) 0.6381(6) 0.029(2) Uani 1 1 d . . .
H26 H 0.2275 0.3935 0.6150 0.035 Uiso 1 1 calc R . .
C27 C 0.2344(10) 0.4628(5) 0.6921(6) 0.026(2) Uani 1 1 d . . .
H27 H 0.3173 0.4626 0.7067 0.032 Uiso 1 1 calc R . .
C28 C 0.1669(9) 0.5055(5) 0.7263(5) 0.020(2) Uani 1 1 d . . .
C29 C 0.2263(8) 0.5510(5) 0.7785(6) 0.020(2) Uani 1 1 d . . .
C30 C 0.3777(9) 0.6023(5) 0.8374(6) 0.021(2) Uani 1 1 d . . .
C31 C 0.5302(10) 0.6607(6) 0.9026(7) 0.030(3) Uani 1 1 d . . .
C32 C 0.6541(10) 0.6827(6) 0.9059(8) 0.037(3) Uani 1 1 d . . .
H32A H 0.7019 0.6477 0.8913 0.044 Uiso 1 1 calc R . .
H32B H 0.6885 0.6955 0.9575 0.044 Uiso 1 1 calc R . .
C33 C 0.6561(13) 0.7381(8) 0.8538(8) 0.053(4) Uani 1 1 d . . .
H33A H 0.6211 0.7254 0.8028 0.079 Uiso 1 1 calc R . .
H33B H 0.7373 0.7515 0.8553 0.079 Uiso 1 1 calc R . .
H33C H 0.6112 0.7732 0.8694 0.079 Uiso 1 1 calc R . .
C34 C 0.0684(11) 0.7222(6) 0.6161(7) 0.040(3) Uani 1 1 d . . .
H34A H 0.0905 0.6945 0.6595 0.060 Uiso 1 1 calc R . .
H34B H 0.0465 0.7639 0.6326 0.060 Uiso 1 1 calc R . .
H34C H 0.1348 0.7267 0.5903 0.060 Uiso 1 1 calc R . .
C35 C -0.0766(12) 0.7311(6) 0.4996(7) 0.042(3) Uani 1 1 d . . .
H35A H -0.1436 0.7086 0.4705 0.063 Uiso 1 1 calc R . .
H35B H -0.0158 0.7364 0.4693 0.063 Uiso 1 1 calc R . .
H35C H -0.1020 0.7728 0.5139 0.063 Uiso 1 1 calc R . .
C36 C -0.0815(10) 0.6420(6) 0.5827(6) 0.030(3) Uani 1 1 d . . .
H36 H -0.0502 0.6221 0.6288 0.037 Uiso 1 1 calc R . .
C37 C 0.1910(11) 0.5788(8) 0.5421(8) 0.047(4) Uani 1 1 d . . .
H37A H 0.1805 0.5419 0.5089 0.071 Uiso 1 1 calc R . .
H37B H 0.1731 0.6174 0.5125 0.071 Uiso 1 1 calc R . .
H37C H 0.1381 0.5754 0.5780 0.071 Uiso 1 1 calc R . .
C38 C 0.3487(12) 0.6368(6) 0.6284(7) 0.038(3) Uani 1 1 d . . .
H38A H 0.4297 0.6313 0.6547 0.057 Uiso 1 1 calc R . .
H38B H 0.2970 0.6419 0.6648 0.057 Uiso 1 1 calc R . .
H38C H 0.3436 0.6744 0.5967 0.057 Uiso 1 1 calc R . .
C39 C 0.3846(10) 0.5336(6) 0.5784(7) 0.034(3) Uani 1 1 d . . .
H39 H 0.3556 0.4995 0.5463 0.041 Uiso 1 1 calc R . .
O1 O -0.3895(7) 0.5601(4) 0.7516(5) 0.0287(17) Uani 1 1 d D . .
H1WA H -0.453(7) 0.553(8) 0.721(6) 0.08(6) Uiso 1 1 d D . .
H1WB H -0.425(10) 0.581(6) 0.783(6) 0.05(4) Uiso 1 1 d D . .
O2 O -0.2256(7) 0.4410(3) 0.7478(4) 0.0247(16) Uani 1 1 d D . .
H2WA H -0.222(12) 0.418(5) 0.786(4) 0.05(4) Uiso 1 1 d D . .
H2WB H -0.221(14) 0.415(5) 0.713(5) 0.07(5) Uiso 1 1 d D . .
O3 O -0.2701(7) 0.5362(4) 0.6224(4) 0.0249(16) Uani 1 1 d D . .
H3WA H -0.244(11) 0.563(5) 0.595(6) 0.04(4) Uiso 1 1 d D . .
H3WB H -0.343(11) 0.535(8) 0.605(10) 0.08(6) Uiso 1 1 d D . .
O4 O -0.1329(6) 0.5494(3) 0.8621(4) 0.0206(15) Uani 1 1 d . . .
O5 O -0.1545(6) 0.6436(3) 0.7574(4) 0.0243(16) Uani 1 1 d . . .
O6 O -0.0223(6) 0.5435(3) 0.7393(4) 0.0221(15) Uani 1 1 d . . .
O7 O 0.4702(7) 0.6858(5) 0.9449(6) 0.048(3) Uani 1 1 d . . .
O8 O 0.3283(8) 0.7935(4) 0.9603(5) 0.036(2) Uani 1 1 d . . .
O9 O 0.3497(7) 0.6971(4) 1.0709(4) 0.036(2) Uani 1 1 d . . .
O10 O 0.0502(6) 0.5974(3) 1.0760(4) 0.0209(15) Uani 1 1 d . . .
O11 O 0.0501(6) 0.8103(3) 0.7899(4) 0.0245(16) Uani 1 1 d . . .
O12 O 0.3455(6) 0.5551(3) 0.7858(4) 0.0219(15) Uani 1 1 d . . .
O13 O -0.1668(7) 0.6168(4) 0.5431(4) 0.0346(19) Uani 1 1 d . . .
O14 O 0.4864(7) 0.5294(4) 0.6129(5) 0.035(2) 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 O2 2.138(7) . ?
Mn1 O1 2.163(8) . ?
Mn1 O4 2.172(7) . ?
Mn1 O6 2.183(7) . ?
Mn1 O3 2.210(8) . ?
Mn1 O5 2.248(7) . ?
Mn1 Mn2 3.025(2) . ?
Mn2 O4 2.155(7) . ?
Mn2 O5 2.173(7) . ?
Mn2 O6 2.188(7) . ?
Mn2 N1 2.222(8) . ?
Mn2 N3 2.231(9) . ?
Mn2 N5 2.244(8) . ?
Mn3 O9 2.138(8) . ?
Mn3 O8 2.144(8) . ?
Mn3 O7 2.153(9) . ?
Mn3 N2 2.227(9) . ?
Mn3 N6 2.231(9) . ?
Mn3 N4 2.273(9) . ?
N1 C18 1.295(13) . ?
N1 N2 1.417(11) . ?
N2 C19 1.311(13) . ?
N3 C7 1.298(13) . ?
N3 N4 1.418(12) . ?
N4 C8 1.307(13) . ?
N5 C29 1.305(13) . ?
N5 N6 1.417(11) . ?
N6 C30 1.313(13) . ?
N7 C30 1.338(13) . ?
N7 C31 1.344(14) . ?
N8 C8 1.344(13) . ?
N8 C9 1.349(14) . ?
N9 C19 1.343(13) . ?
N9 C20 1.350(14) . ?
N10 C39 1.317(15) . ?
N10 C38 1.463(16) . ?
N10 C37 1.466(15) . ?
N11 C36 1.336(15) . ?
N11 C34 1.442(16) . ?
N11 C35 1.448(15) . ?
C1 O5 1.320(12) . ?
C1 C6 1.417(15) . ?
C1 C2 1.418(15) . ?
C2 C3 1.374(15) . ?
C3 C4 1.395(17) . ?
C4 C5 1.379(16) . ?
C5 C6 1.410(15) . ?
C6 C7 1.447(15) . ?
C7 O11 1.369(12) . ?
C8 O11 1.374(12) . ?
C9 O8 1.249(13) . ?
C9 C10 1.509(15) . ?
C10 C11 1.523(17) . ?
C12 O4 1.315(11) . ?
C12 C13 1.411(14) . ?
C12 C17 1.422(14) . ?
C13 C14 1.378(14) . ?
C14 C15 1.396(15) . ?
C15 C16 1.371(15) . ?
C16 C17 1.402(14) . ?
C17 C18 1.451(14) . ?
C18 O10 1.365(12) . ?
C19 O10 1.380(12) . ?
C20 O9 1.244(13) . ?
C20 C21 1.510(15) . ?
C21 C22 1.525(18) . ?
C23 O6 1.318(12) . ?
C23 C24 1.414(14) . ?
C23 C28 1.417(14) . ?
C24 C25 1.374(15) . ?
C25 C26 1.398(15) . ?
C26 C27 1.367(15) . ?
C27 C28 1.415(14) . ?
C28 C29 1.438(14) . ?
C29 O12 1.368(12) . ?
C30 O12 1.376(12) . ?
C31 O7 1.250(14) . ?
C31 C32 1.503(16) . ?
C32 C33 1.510(19) . ?
C36 O13 1.234(14) . ?
C39 O14 1.236(14) . ?

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 O1 94.8(3) . . ?
O2 Mn1 O4 94.0(3) . . ?
O1 Mn1 O4 98.4(3) . . ?
O2 Mn1 O6 96.7(3) . . ?
O1 Mn1 O6 168.5(3) . . ?
O4 Mn1 O6 79.5(3) . . ?
O2 Mn1 O3 87.9(3) . . ?
O1 Mn1 O3 86.3(3) . . ?
O4 Mn1 O3 174.8(3) . . ?
O6 Mn1 O3 95.5(3) . . ?
O2 Mn1 O5 167.8(3) . . ?
O1 Mn1 O5 94.3(3) . . ?
O4 Mn1 O5 76.6(3) . . ?
O6 Mn1 O5 74.1(3) . . ?
O3 Mn1 O5 100.8(3) . . ?
O2 Mn1 Mn2 122.0(2) . . ?
O1 Mn1 Mn2 125.0(2) . . ?
O4 Mn1 Mn2 45.41(19) . . ?
O6 Mn1 Mn2 46.29(18) . . ?
O3 Mn1 Mn2 129.7(2) . . ?
O5 Mn1 Mn2 45.79(18) . . ?
O4 Mn2 O5 78.6(3) . . ?
O4 Mn2 O6 79.7(3) . . ?
O5 Mn2 O6 75.5(3) . . ?
O4 Mn2 N1 79.4(3) . . ?
O5 Mn2 N1 131.1(3) . . ?
O6 Mn2 N1 141.0(3) . . ?
O4 Mn2 N3 137.5(3) . . ?
O5 Mn2 N3 79.1(3) . . ?
O6 Mn2 N3 128.0(3) . . ?
N1 Mn2 N3 88.8(3) . . ?
O4 Mn2 N5 131.8(3) . . ?
O5 Mn2 N5 134.7(3) . . ?
O6 Mn2 N5 78.5(3) . . ?
N1 Mn2 N5 91.5(3) . . ?
N3 Mn2 N5 88.8(3) . . ?
O4 Mn2 Mn1 45.87(18) . . ?
O5 Mn2 Mn1 47.9(2) . . ?
O6 Mn2 Mn1 46.15(18) . . ?
N1 Mn2 Mn1 125.2(2) . . ?
N3 Mn2 Mn1 126.9(2) . . ?
N5 Mn2 Mn1 124.3(2) . . ?
O9 Mn3 O8 83.3(3) . . ?
O9 Mn3 O7 85.6(4) . . ?
O8 Mn3 O7 83.3(4) . . ?
O9 Mn3 N2 77.1(3) . . ?
O8 Mn3 N2 130.5(3) . . ?
O7 Mn3 N2 138.4(4) . . ?
O9 Mn3 N6 136.5(3) . . ?
O8 Mn3 N6 132.0(3) . . ?
O7 Mn3 N6 76.6(3) . . ?
N2 Mn3 N6 90.5(3) . . ?
O9 Mn3 N4 136.0(3) . . ?
O8 Mn3 N4 75.0(3) . . ?
O7 Mn3 N4 128.1(4) . . ?
N2 Mn3 N4 88.5(3) . . ?
N6 Mn3 N4 84.0(3) . . ?
C18 N1 N2 107.0(8) . . ?
C18 N1 Mn2 128.2(7) . . ?
N2 N1 Mn2 124.8(6) . . ?
C19 N2 N1 106.4(8) . . ?
C19 N2 Mn3 125.7(7) . . ?
N1 N2 Mn3 127.8(6) . . ?
C7 N3 N4 107.2(8) . . ?
C7 N3 Mn2 128.0(7) . . ?
N4 N3 Mn2 123.5(6) . . ?
C8 N4 N3 106.4(8) . . ?
C8 N4 Mn3 124.9(7) . . ?
N3 N4 Mn3 128.0(6) . . ?
C29 N5 N6 106.9(8) . . ?
C29 N5 Mn2 128.2(7) . . ?
N6 N5 Mn2 124.9(6) . . ?
C30 N6 N5 106.7(8) . . ?
C30 N6 Mn3 126.0(7) . . ?
N5 N6 Mn3 127.1(6) . . ?
C30 N7 C31 118.1(9) . . ?
C8 N8 C9 117.4(9) . . ?
C19 N9 C20 117.6(9) . . ?
C39 N10 C38 121.8(10) . . ?
C39 N10 C37 120.6(12) . . ?
C38 N10 C37 117.5(11) . . ?
C36 N11 C34 121.6(10) . . ?
C36 N11 C35 121.3(10) . . ?
C34 N11 C35 116.9(10) . . ?
O5 C1 C6 122.5(9) . . ?
O5 C1 C2 120.6(10) . . ?
C6 C1 C2 116.9(10) . . ?
C3 C2 C1 121.7(11) . . ?
C2 C3 C4 120.7(11) . . ?
C5 C4 C3 119.4(11) . . ?
C4 C5 C6 120.7(11) . . ?
C5 C6 C1 120.5(10) . . ?
C5 C6 C7 118.7(10) . . ?
C1 C6 C7 120.8(9) . . ?
N3 C7 O11 110.9(9) . . ?
N3 C7 C6 130.6(10) . . ?
O11 C7 C6 118.4(9) . . ?
N4 C8 N8 133.3(10) . . ?
N4 C8 O11 110.8(9) . . ?
N8 C8 O11 115.8(9) . . ?
O8 C9 N8 125.2(10) . . ?
O8 C9 C10 119.6(10) . . ?
N8 C9 C10 115.2(10) . . ?
C9 C10 C11 113.5(10) . . ?
O4 C12 C13 121.1(9) . . ?
O4 C12 C17 122.1(9) . . ?
C13 C12 C17 116.7(9) . . ?
C14 C13 C12 121.8(10) . . ?
C13 C14 C15 120.8(10) . . ?
C16 C15 C14 118.8(10) . . ?
C15 C16 C17 121.7(10) . . ?
C16 C17 C12 120.1(9) . . ?
C16 C17 C18 119.6(9) . . ?
C12 C17 C18 120.2(9) . . ?
N1 C18 O10 111.8(9) . . ?
N1 C18 C17 130.7(9) . . ?
O10 C18 C17 117.6(9) . . ?
N2 C19 N9 134.6(10) . . ?
N2 C19 O10 110.8(9) . . ?
N9 C19 O10 114.5(9) . . ?
O9 C20 N9 126.1(10) . . ?
O9 C20 C21 118.9(10) . . ?
N9 C20 C21 115.0(10) . . ?
C20 C21 C22 110.3(11) . . ?
O6 C23 C24 121.1(9) . . ?
O6 C23 C28 122.0(9) . . ?
C24 C23 C28 116.8(9) . . ?
C25 C24 C23 121.3(10) . . ?
C24 C25 C26 121.5(10) . . ?
C27 C26 C25 118.9(10) . . ?
C26 C27 C28 120.8(10) . . ?
C27 C28 C23 120.6(9) . . ?
C27 C28 C29 118.9(9) . . ?
C23 C28 C29 120.5(9) . . ?
N5 C29 O12 111.1(9) . . ?
N5 C29 C28 131.6(9) . . ?
O12 C29 C28 117.4(9) . . ?
N6 C30 N7 134.3(10) . . ?
N6 C30 O12 110.6(9) . . ?
N7 C30 O12 115.1(9) . . ?
O7 C31 N7 125.6(10) . . ?
O7 C31 C32 118.9(11) . . ?
N7 C31 C32 115.4(10) . . ?
C31 C32 C33 109.9(11) . . ?
O13 C36 N11 125.1(11) . . ?
O14 C39 N10 125.7(12) . . ?
C12 O4 Mn2 136.7(6) . . ?
C12 O4 Mn1 130.9(6) . . ?
Mn2 O4 Mn1 88.7(3) . . ?
C1 O5 Mn2 137.1(7) . . ?
C1 O5 Mn1 134.6(7) . . ?
Mn2 O5 Mn1 86.3(3) . . ?
C23 O6 Mn1 131.4(6) . . ?
C23 O6 Mn2 138.0(6) . . ?
Mn1 O6 Mn2 87.6(3) . . ?
C31 O7 Mn3 138.2(8) . . ?
C9 O8 Mn3 132.5(7) . . ?
C20 O9 Mn3 138.3(8) . . ?
C18 O10 C19 104.0(8) . . ?
C7 O11 C8 104.7(8) . . ?
C29 O12 C30 104.7(8) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 1009188'
