# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1022451'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 Fe Mn2 N10 O5'
_chemical_formula_sum            'C39 H32 Fe Mn2 N10 O5'
_chemical_formula_weight         886.48

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   14.5312(2)
_cell_length_b                   14.5312(2)
_cell_length_c                   18.0950(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3820.88(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    3302
_cell_measurement_theta_min      2.7978
_cell_measurement_theta_max      29.2171
_exptl_crystal_description       prizm
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    1.084

_exptl_absorpt_correction_T_min  0.83687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7636
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         26.32
_reflns_number_total             1949
_reflns_number_gt                1670
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'

_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)+(0.0401P)²+1.7176P] 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         1949
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.940719(18) 0.059281(18) 0.2500 0.02101(14) Uani 1 2 d S . .
Fe1 Fe 1.2500 0.2500 0.25449(2) 0.01319(14) Uani 1 4 d S . .
O1 O 0.86762(9) 0.11284(9) 0.17502(9) 0.0311(4) Uani 1 1 d . . .
C1 C 0.83866(13) 0.07040(14) 0.11505(12) 0.0306(5) Uani 1 1 d . . .
C2 C 0.88476(13) -0.00630(14) 0.08339(11) 0.0303(5) Uani 1 1 d . . .
N1 N 1.01574(10) -0.00827(10) 0.32645(9) 0.0220(4) Uani 1 1 d . . .
C8 C 1.04320(14) -0.10473(13) 0.31137(12) 0.0264(4) Uani 1 1 d . . .
C11 C 1.12742(12) 0.19914(12) 0.24544(9) 0.0186(4) Uani 1 1 d . . .
C3 C 0.85052(16) -0.04660(19) 0.01807(13) 0.0407(6) Uani 1 1 d . . .
C7 C 0.97242(14) -0.03774(14) 0.11113(11) 0.0272(4) Uani 1 1 d . . .
C6 C 0.76100(15) 0.10486(17) 0.07755(15) 0.0411(6) Uani 1 1 d . . .
N4 N 1.05585(11) 0.16605(12) 0.24081(10) 0.0280(4) Uani 1 1 d . . .
C5 C 0.72991(17) 0.0642(2) 0.01362(15) 0.0507(7) Uani 1 1 d . . .
N3 N 1.2500 0.2500 0.34644(18) 0.0279(7) Uani 1 4 d S . .
O3 O 1.2500 0.2500 0.40919(17) 0.0574(10) Uani 1 4 d S . .
C9 C 1.11392(14) -0.11392(14) 0.2500 0.0323(7) Uani 1 2 d S . .
C4 C 0.77275(18) -0.0125(2) -0.01577(15) 0.0510(7) Uani 1 1 d . . .
C22 C 1.2500 0.2500 0.1466(2) 0.0245(8) Uani 1 4 d S . .
N2 N 1.2500 0.2500 0.0841(2) 0.0548(12) Uani 1 4 d S . .
H8B H 1.0673(14) -0.1314(14) 0.3554(12) 0.025(5) Uiso 1 1 d . . .
H7 H 1.0068(13) -0.0768(14) 0.0789(10) 0.019(5) Uiso 1 1 d . . .
H8A H 0.9868(14) -0.1372(13) 0.2993(12) 0.024(5) Uiso 1 1 d . . .
H9B H 1.1762(18) -0.1089(18) 0.2720(14) 0.048(7) Uiso 1 1 d . . .
H3 H 0.8825(18) -0.0988(19) -0.0011(12) 0.049(8) Uiso 1 1 d . . .
H4 H 0.7531(18) -0.0394(17) -0.0564(14) 0.046(7) Uiso 1 1 d . . .
H6 H 0.7337(16) 0.1559(17) 0.0953(12) 0.038(7) Uiso 1 1 d . . .
H5 H 0.6772(18) 0.0884(17) -0.0112(14) 0.050(7) Uiso 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 1.8907(14) . ?
Mn1 O1 1.8907(14) 8_665 ?
Mn1 N1 2.0163(16) . ?
Mn1 N1 2.0163(16) 8_665 ?
Mn1 N4 2.2877(17) 8_665 ?
Mn1 N4 2.2878(17) . ?
Fe1 N3 1.664(3) . ?
Fe1 C11 1.9353(18) 2_755 ?
Fe1 C11 1.9353(18) 3_645 ?
Fe1 C11 1.9353(18) 4_665 ?
Fe1 C11 1.9354(18) . ?
Fe1 C22 1.951(4) . ?
O1 C1 1.317(3) . ?
C1 C6 1.409(3) . ?
C1 C2 1.421(3) . ?
C2 C3 1.410(3) . ?
C2 C7 1.443(3) . ?
N1 C7 1.284(3) 8_665 ?
N1 C8 1.483(2) . ?
C8 C9 1.519(3) . ?
C11 N4 1.149(2) . ?
C3 C4 1.378(3) . ?
C7 N1 1.284(3) 8_665 ?
C6 C5 1.375(4) . ?
C5 C4 1.383(4) . ?
N3 O3 1.135(4) . ?
C9 C8 1.519(3) 8_665 ?
C22 N2 1.132(5) . ?

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 93.01(10) . 8_665 ?
O1 Mn1 N1 175.17(6) . . ?
O1 Mn1 N1 90.21(7) 8_665 . ?
O1 Mn1 N1 90.21(7) . 8_665 ?
O1 Mn1 N1 175.17(6) 8_665 8_665 ?
N1 Mn1 N1 86.81(9) . 8_665 ?
O1 Mn1 N4 88.41(6) . 8_665 ?
O1 Mn1 N4 94.56(6) 8_665 8_665 ?
N1 Mn1 N4 87.75(6) . 8_665 ?
N1 Mn1 N4 89.13(6) 8_665 8_665 ?
O1 Mn1 N4 94.56(6) . . ?
O1 Mn1 N4 88.41(6) 8_665 . ?
N1 Mn1 N4 89.12(6) . . ?
N1 Mn1 N4 87.75(6) 8_665 . ?
N4 Mn1 N4 175.70(8) 8_665 . ?
N3 Fe1 C11 94.86(5) . 2_755 ?
N3 Fe1 C11 94.86(5) . 3_645 ?
C11 Fe1 C11 89.589(9) 2_755 3_645 ?
N3 Fe1 C11 94.86(5) . 4_665 ?
C11 Fe1 C11 89.589(9) 2_755 4_665 ?
C11 Fe1 C11 170.29(10) 3_645 4_665 ?
N3 Fe1 C11 94.86(5) . . ?
C11 Fe1 C11 170.29(10) 2_755 . ?
C11 Fe1 C11 89.589(9) 3_645 . ?
C11 Fe1 C11 89.589(9) 4_665 . ?
N3 Fe1 C22 180.0 . . ?
C11 Fe1 C22 85.14(5) 2_755 . ?
C11 Fe1 C22 85.14(5) 3_645 . ?
C11 Fe1 C22 85.14(5) 4_665 . ?
C11 Fe1 C22 85.14(5) . . ?
C1 O1 Mn1 125.31(12) . . ?
O1 C1 C6 119.1(2) . . ?
O1 C1 C2 123.28(17) . . ?
C6 C1 C2 117.5(2) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 C7 118.1(2) . . ?
C1 C2 C7 121.61(19) . . ?
C7 N1 C8 118.57(17) 8_665 . ?
C7 N1 Mn1 122.72(14) 8_665 . ?
C8 N1 Mn1 118.65(12) . . ?
N1 C8 C9 113.57(16) . . ?
N4 C11 Fe1 177.63(17) . . ?
C4 C3 C2 120.9(3) . . ?
N1 C7 C2 125.8(2) 8_665 . ?
C5 C6 C1 121.0(3) . . ?
C11 N4 Mn1 160.14(15) . . ?
C6 C5 C4 121.5(2) . . ?
O3 N3 Fe1 180.0 . . ?
C8 C9 C8 114.5(2) 8_665 . ?
C3 C4 C5 119.2(3) . . ?
N2 C22 Fe1 180.0 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.32
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_II
_database_code_depnum_ccdc_archive 'CCDC 1022452'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

_vrf_PLAT306_ALERT_2_B           
;
PROBLEM: 
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check 
RESPONSE:  O1W and O2W atoms are oxygen atoms of disordered solvent 
water molecules in which hydrogen atoms were not localized but included 
into chemical formula of the compound.
;

_vrf_PLAT430_ALERT_2_B           
;
PROBLEM: 
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  N1      ..       2.73 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  N1      ..       2.73 Ang.
RESPONSE: These distances are short due to hydrogen bonding: O1W 
atom is oxygen atom of disordered solvent water molecule in which hydrogen 
atoms were not localized but included into chemical formula of the compound.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C77 H80 Mn5 N14 O13, C7 N6, 4(O)'
_chemical_formula_sum            'C84 H80 Mn5 N20 O17'
_chemical_formula_weight         1916.38

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

_cell_length_a                   22.121(2)
_cell_length_b                   17.3201(5)
_cell_length_c                   16.1353(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 135.236(18)
_cell_angle_gamma                90.00
_cell_volume                     4353.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2963
_cell_measurement_theta_min      2.9515
_cell_measurement_theta_max      29.1618

_exptl_crystal_description       prizm
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1970
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_min  0.95909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8986
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         26.32
_reflns_number_total             4584
_reflns_number_gt                3677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'

_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)+(0.0983P)²+28.8612P] 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         4584
_refine_ls_number_parameters     303
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1894
_refine_ls_wR_factor_gt          0.1791
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.036
_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 1.5000 0.5000 0.0000 0.0331(4) Uani 1 4 d SD . .
Mn2 Mn 1.75379(5) 0.5000 0.46452(7) 0.0166(2) Uani 1 2 d S . .
Mn3 Mn 1.29294(5) 0.5000 0.05535(7) 0.0165(2) Uani 1 2 d S . .
O4 O 1.20641(19) 0.42488(18) -0.0438(3) 0.0237(7) Uani 1 1 d . . .
N5 N 1.6312(3) 0.5000 0.2752(4) 0.0188(10) Uani 1 2 d S . .
C6 C 1.5822(3) 0.5000 0.1740(5) 0.0166(11) Uani 1 2 d S . .
O11 O 1.8934(3) 0.5000 0.6552(4) 0.0263(10) Uani 1 2 d S . .
N3 N 1.3778(2) 0.4153(2) 0.1678(3) 0.0217(8) Uani 1 1 d . . .
N11 N 1.3481(3) 0.5000 -0.0192(4) 0.0183(10) Uani 1 2 d S . .
C12 C 1.7934(3) 0.5735(3) 0.3347(4) 0.0256(9) Uani 1 1 d . . .
H12A H 1.8217 0.6182 0.3354 0.031 Uiso 1 1 calc R . .
H12B H 1.7328 0.5727 0.2573 0.031 Uiso 1 1 calc R . .
N4 N 1.7961(2) 0.5838(2) 0.4278(3) 0.0211(7) Uani 1 1 d . . .
O22 O 1.2537(3) 0.5000 0.1570(4) 0.0317(11) Uani 1 2 d S . .
O1 O 1.72717(19) 0.57561(18) 0.5197(3) 0.0255(7) Uani 1 1 d . . .
C16 C 1.8372(5) 0.5000 0.3489(7) 0.0321(15) Uani 1 2 d S . .
H16A H 1.8969 0.5000 0.4280 0.039 Uiso 1 2 calc SR . .
H16B H 1.8397 0.5000 0.2901 0.039 Uiso 1 2 calc SR . .
C17 C 1.2669(3) 0.3215(3) 0.0946(4) 0.0273(10) Uani 1 1 d . . .
C18 C 1.4710(3) 0.4266(3) 0.2470(4) 0.0284(10) Uani 1 1 d . . .
H18A H 1.4840 0.4284 0.1996 0.034 Uiso 1 1 calc R . .
H18B H 1.5020 0.3820 0.3012 0.034 Uiso 1 1 calc R . .
C19 C 1.1034(4) 0.2587(3) -0.0498(5) 0.0407(13) Uani 1 1 d . . .
H19A H 1.0472 0.2381 -0.0985 0.049 Uiso 1 1 calc R . .
C20 C 1.1146(3) 0.3282(3) -0.0799(5) 0.0320(11) Uani 1 1 d . . .
H20A H 1.0662 0.3545 -0.1491 0.038 Uiso 1 1 calc R . .
C21 C 1.3536(3) 0.3485(3) 0.1702(4) 0.0278(10) Uani 1 1 d . . .
H21A H 1.3978 0.3134 0.2282 0.033 Uiso 1 1 calc R . .
N1 N 1.0395(6) 0.6429(5) 0.6542(10) 0.109(3) Uani 1 1 d D . .
C23 C 1.1966(3) 0.3601(3) -0.0090(4) 0.0240(9) Uani 1 1 d . . .
C24 C 1.8249(4) 0.7346(3) 0.7267(4) 0.0468(15) Uani 1 1 d . . .
H24A H 1.8264 0.7543 0.7831 0.056 Uiso 1 1 calc R . .
C25 C 1.1728(4) 0.2185(3) 0.0503(6) 0.0409(13) Uani 1 1 d . . .
H25A H 1.1645 0.1705 0.0695 0.049 Uiso 1 1 calc R . .
C26 C 1.5029(4) 0.5000 0.3184(6) 0.0327(16) Uani 1 2 d S . .
H26A H 1.4849 0.5000 0.3598 0.039 Uiso 1 2 calc SR . .
H26B H 1.5664 0.5000 0.3790 0.039 Uiso 1 2 calc SR . .
C28 C 1.8245(3) 0.6487(3) 0.4832(4) 0.0261(9) Uani 1 1 d . . .
H28A H 1.8477 0.6833 0.4660 0.031 Uiso 1 1 calc R . .
C29 C 1.7763(4) 0.6687(3) 0.6630(4) 0.0376(12) Uani 1 1 d . . .
H29A H 1.7436 0.6452 0.6741 0.045 Uiso 1 1 calc R . .
C30 C 1.8249(3) 0.6741(3) 0.5682(4) 0.0283(10) Uani 1 1 d . . .
C31 C 1.8711(3) 0.7723(3) 0.7106(5) 0.0452(15) Uani 1 1 d . . .
H31A H 1.9024 0.8180 0.7535 0.054 Uiso 1 1 calc R . .
C32 C 1.7760(3) 0.6373(3) 0.5820(4) 0.0259(10) Uani 1 1 d . . .
C33 C 1.8707(3) 0.7424(3) 0.6315(4) 0.0371(12) Uani 1 1 d . . .
H33A H 1.9017 0.7679 0.6190 0.045 Uiso 1 1 calc R . .
C34 C 1.2539(4) 0.2493(3) 0.1212(5) 0.0359(12) Uani 1 1 d . . .
H34A H 1.3018 0.2217 0.1890 0.043 Uiso 1 1 calc R . .
C36 C 1.0247(5) 0.6838(8) 0.5919(7) 0.100(4) Uani 1 1 d D . .
C1 C 1.4028(4) 0.5000 -0.0157(5) 0.0180(12) Uani 1 2 d S . .
C11 C 1.9146(5) 0.5000 0.7612(6) 0.0421(18) Uani 1 2 d S . .
H11A H 1.9771 0.5000 0.8284 0.063 Uiso 1 2 calc SR . .
H11B H 1.8906 0.4538 0.7642 0.063 Uiso 0.50 1 calc PR . .
H11C H 1.8906 0.5462 0.7642 0.063 Uiso 0.50 1 calc PR . .
C22 C 1.1645(5) 0.5000 0.0972(7) 0.047(2) Uani 1 2 d S . .
H22A H 1.1623 0.5000 0.1557 0.071 Uiso 1 2 calc SR . .
H22B H 1.1356 0.4538 0.0478 0.071 Uiso 0.50 1 calc PR . .
H22C H 1.1356 0.5462 0.0478 0.071 Uiso 0.50 1 calc PR . .
H11 H 1.931(5) 0.5000 0.664(7) 0.03(2) Uiso 1 2 d S . .
H22 H 1.287(5) 0.5000 0.230(7) 0.024(19) Uiso 1 2 d S . .
O1W O 1.0529(3) 0.5000 -0.2627(5) 0.0402(12) Uiso 1 2 d S . .
O2W O 1.3462(6) 0.5000 0.3892(8) 0.089(2) Uiso 1 2 d S . .
O8 O 1.5000 0.6693(6) 0.0000 0.0282(12) Uiso 0.50 2 d SPD . .
N88 N 1.5000 0.5981(4) 0.0000 0.0126(11) Uiso 0.50 2 d SPD . .
N8 N 1.5000 0.6793(5) 0.0000 0.0282(12) Uiso 0.50 2 d SPD . .
C77 C 1.5000 0.6135(5) 0.0000 0.0126(11) Uiso 0.50 2 d SPD . .
C27 C 1.0000 0.7328(9) 0.5000 0.038(3) Uiso 0.50 2 d SP . .
C39 C 0.9705(11) 0.8129(10) 0.4845(18) 0.084(5) Uiso 0.50 1 d PD . .
N15 N 0.9747(14) 0.8796(10) 0.484(2) 0.131(7) Uiso 0.50 1 d PD . .


_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 C77 1.966(8) . ?
Mn1 N88 1.699(7) . ?
Mn1 C77 1.966(8) 5_865 ?
Mn1 N88 1.699(7) 5_865 ?
Mn1 C6 1.984(6) 5_865 ?
Mn1 C6 1.984(6) . ?
Mn1 C1 1.980(6) . ?
Mn1 C1 1.980(6) 5_865 ?
Mn2 O1 1.897(3) 6_565 ?
Mn2 O1 1.897(3) . ?
Mn2 N4 2.030(4) 6_565 ?
Mn2 N4 2.030(4) . ?
Mn2 N5 2.218(5) . ?
Mn2 O11 2.348(5) . ?
Mn3 O4 1.889(3) 6_565 ?
Mn3 O4 1.889(3) . ?
Mn3 N3 2.032(4) . ?
Mn3 N3 2.032(4) 6_565 ?
Mn3 N11 2.242(5) . ?
Mn3 O22 2.337(5) . ?
O4 C23 1.339(5) . ?
N5 C6 1.153(7) . ?
O11 C11 1.417(9) . ?
N3 C21 1.287(6) . ?
N3 C18 1.476(5) . ?
N11 C1 1.168(8) . ?
C12 N4 1.472(5) . ?
C12 C16 1.515(6) . ?
N4 C28 1.288(6) . ?
O22 C22 1.457(9) . ?
O1 C32 1.333(5) . ?
C16 C12 1.515(6) 6_565 ?
C17 C23 1.403(7) . ?
C17 C34 1.416(6) . ?
C17 C21 1.437(7) . ?
C18 C26 1.512(6) . ?
C19 C25 1.389(9) . ?
C19 C20 1.385(7) . ?
C20 C23 1.400(6) . ?
N1 C36 1.072(8) . ?
C24 C31 1.382(9) . ?
C24 C29 1.396(8) . ?
C25 C34 1.377(8) . ?
C26 C18 1.512(6) 6_565 ?
C28 C30 1.436(7) . ?
C29 C32 1.411(6) . ?
C30 C32 1.404(7) . ?
C30 C33 1.414(7) . ?
C31 C33 1.374(8) . ?
C36 C27 1.438(13) . ?
O8 C77 0.965(12) . ?
O8 N88 1.233(13) . ?
N88 N8 1.407(12) . ?
N8 C77 1.140(13) . ?
C27 C39 1.48(2) 2_756 ?
C27 C39 1.48(2) . ?
C27 C36 1.438(13) 2_756 ?
C39 C39 1.01(3) 2_756 ?
C39 N15 1.160(9) . ?
C39 N15 1.478(17) 2_756 ?
N15 N15 0.83(4) 2_756 ?
N15 C39 1.478(17) 2_756 ?

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
C77 Mn1 N88 0.0 . . ?
C77 Mn1 C77 180.0 . 5_865 ?
N88 Mn1 C77 180.0 . 5_865 ?
C77 Mn1 N88 180.0 . 5_865 ?
N88 Mn1 N88 180.0 . 5_865 ?
C77 Mn1 N88 0.0 5_865 5_865 ?
C77 Mn1 C6 90.0 . 5_865 ?
N88 Mn1 C6 90.0 . 5_865 ?
C77 Mn1 C6 90.0 5_865 5_865 ?
N88 Mn1 C6 90.0 5_865 5_865 ?
C77 Mn1 C6 90.0 . . ?
N88 Mn1 C6 90.0 . . ?
C77 Mn1 C6 90.0 5_865 . ?
N88 Mn1 C6 90.0 5_865 . ?
C6 Mn1 C6 180.0(3) 5_865 . ?
C77 Mn1 C1 90.0 . . ?
N88 Mn1 C1 90.0 . . ?
C77 Mn1 C1 90.0 5_865 . ?
N88 Mn1 C1 90.0 5_865 . ?
C6 Mn1 C1 89.9(2) 5_865 . ?
C6 Mn1 C1 90.1(2) . . ?
C77 Mn1 C1 90.0 . 5_865 ?
N88 Mn1 C1 90.0 . 5_865 ?
C77 Mn1 C1 90.0 5_865 5_865 ?
N88 Mn1 C1 90.0 5_865 5_865 ?
C6 Mn1 C1 90.1(2) 5_865 5_865 ?
C6 Mn1 C1 89.9(2) . 5_865 ?
C1 Mn1 C1 180.0(3) . 5_865 ?
O1 Mn2 O1 87.33(19) 6_565 . ?
O1 Mn2 N4 90.24(14) 6_565 6_565 ?
O1 Mn2 N4 172.58(14) . 6_565 ?
O1 Mn2 N4 172.58(14) 6_565 . ?
O1 Mn2 N4 90.24(14) . . ?
N4 Mn2 N4 91.3(2) 6_565 . ?
O1 Mn2 N5 99.36(13) 6_565 . ?
O1 Mn2 N5 99.36(13) . . ?
N4 Mn2 N5 87.95(13) 6_565 . ?
N4 Mn2 N5 87.95(13) . . ?
O1 Mn2 O11 86.73(13) 6_565 . ?
O1 Mn2 O11 86.73(13) . . ?
N4 Mn2 O11 86.13(13) 6_565 . ?
N4 Mn2 O11 86.13(13) . . ?
N5 Mn2 O11 171.53(18) . . ?
O4 Mn3 O4 87.08(19) 6_565 . ?
O4 Mn3 N3 172.51(14) 6_565 . ?
O4 Mn3 N3 89.85(14) . . ?
O4 Mn3 N3 89.85(14) 6_565 6_565 ?
O4 Mn3 N3 172.51(14) . 6_565 ?
N3 Mn3 N3 92.4(2) . 6_565 ?
O4 Mn3 N11 98.97(13) 6_565 . ?
O4 Mn3 N11 98.97(13) . . ?
N3 Mn3 N11 88.25(13) . . ?
N3 Mn3 N11 88.25(13) 6_565 . ?
O4 Mn3 O22 86.37(13) 6_565 . ?
O4 Mn3 O22 86.36(13) . . ?
N3 Mn3 O22 86.62(13) . . ?
N3 Mn3 O22 86.63(13) 6_565 . ?
N11 Mn3 O22 172.59(18) . . ?
C23 O4 Mn3 126.2(3) . . ?
C6 N5 Mn2 162.0(4) . . ?
N5 C6 Mn1 178.8(5) . . ?
C11 O11 Mn2 125.6(4) . . ?
C21 N3 C18 116.6(4) . . ?
C21 N3 Mn3 122.4(3) . . ?
C18 N3 Mn3 121.0(3) . . ?
C1 N11 Mn3 155.8(4) . . ?
N4 C12 C16 112.9(4) . . ?
C28 N4 C12 117.4(4) . . ?
C28 N4 Mn2 121.4(3) . . ?
C12 N4 Mn2 121.3(3) . . ?
C22 O22 Mn3 122.6(4) . . ?
C32 O1 Mn2 123.6(3) . . ?
C12 C16 C12 114.4(5) . 6_565 ?
C23 C17 C34 119.4(4) . . ?
C23 C17 C21 122.6(4) . . ?
C34 C17 C21 117.8(5) . . ?
N3 C18 C26 112.4(4) . . ?
C25 C19 C20 121.2(5) . . ?
C19 C20 C23 120.5(5) . . ?
N3 C21 C17 126.9(4) . . ?
O4 C23 C20 119.3(4) . . ?
O4 C23 C17 121.8(4) . . ?
C20 C23 C17 118.8(4) . . ?
C31 C24 C29 122.3(5) . . ?
C19 C25 C34 119.0(5) . . ?
C18 C26 C18 114.4(5) 6_565 . ?
N4 C28 C30 126.8(4) . . ?
C24 C29 C32 119.4(5) . . ?
C32 C30 C33 120.2(5) . . ?
C32 C30 C28 122.0(4) . . ?
C33 C30 C28 117.5(5) . . ?
C33 C31 C24 118.6(5) . . ?
O1 C32 C30 123.1(4) . . ?
O1 C32 C29 118.5(4) . . ?
C30 C32 C29 118.3(5) . . ?
C31 C33 C30 121.0(5) . . ?
C25 C34 C17 121.0(5) . . ?
N1 C36 C27 174.5(14) . . ?
N11 C1 Mn1 176.8(5) . . ?
C77 O8 N88 0.000(1) . . ?
N8 N88 O8 0.000(1) . . ?
N8 N88 Mn1 180.000(1) . . ?
O8 N88 Mn1 180.000(1) . . ?
C77 N8 N88 0.000(1) . . ?
N8 C77 O8 0.000(1) . . ?
N8 C77 Mn1 180.000(1) . . ?
O8 C77 Mn1 180.000(2) . . ?
C39 C27 C39 40.1(14) 2_756 . ?
C39 C27 C36 121.9(10) 2_756 2_756 ?
C39 C27 C36 125.6(10) . 2_756 ?
C39 C27 C36 125.6(10) 2_756 . ?
C39 C27 C36 121.9(10) . . ?
C36 C27 C36 107.6(14) 2_756 . ?
C39 C39 N15 85.4(14) 2_756 . ?
C39 C39 C27 69.9(7) 2_756 . ?
N15 C39 C27 155(2) . . ?
C39 C39 N15 51.5(8) 2_756 2_756 ?
N15 C39 N15 34.1(17) . 2_756 ?
C27 C39 N15 121.4(12) . 2_756 ?
N15 N15 C39 94.3(14) 2_756 . ?
N15 N15 C39 51.5(8) 2_756 2_756 ?
C39 N15 C39 43.1(15) . 2_756 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.32
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.447
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.112
####################################################################### 
# 
# 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_III
_database_code_depnum_ccdc_archive 'CCDC 1022887'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

_vrf_PLAT430_ALERT_2_B           
;
PROBLEM: 
Short Inter D...A Contact  O7     ..  O2SB    ..       2.72 Ang.  
Short Inter D...A Contact  O7     ..  O2SA    ..       2.79 Ang. 
RESPONSE: These distances are short due to hydrogen bonding: O2SA and O2SB
atoms are oxygen atoms of disordered solvent water molecule in which hydrogen 
atoms were not localised but included into chemical formula of the compound.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C16 H15 Fe Mn N13 O3), 0.5(C H4 O), 0.25(H2 O)'
_chemical_formula_sum            'C16.5 H17.5 Fe Mn N13 O3.75'
_chemical_formula_weight         568.72

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'
Fe Fe 0.3463 0.8444 '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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   26.8212(19)
_cell_length_b                   17.721(2)
_cell_length_c                   10.2330(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4863.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(1)
_cell_measurement_reflns_used    7016
_cell_measurement_theta_min      1.7870
_cell_measurement_theta_max      32.4500

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2308
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      140(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4752
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32385
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         32.87
_diffrn_measured_fraction_theta_max 0.911
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.984
_reflns_number_total             13894
_reflns_number_gt                13034
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (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 > 2σ(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)+(0.0442P)²+8.7502P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.461(14)
_refine_ls_number_reflns         13894
_refine_ls_number_parameters     657
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.980
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.100

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
C1 C 0.53176(11) 0.08408(17) 0.7448(3) 0.0148(5) Uani 1 1 d . . .
C2 C 0.56282(11) 0.39094(17) 0.7563(4) 0.0212(7) Uani 1 1 d . . .
C3 C 0.38981(12) 0.06395(18) 0.9146(4) 0.0234(7) Uani 1 1 d . . .
H3A H 0.3653 0.0487 0.8488 0.035 Uiso 1 1 calc R . .
H3B H 0.3729 0.0731 0.9980 0.035 Uiso 1 1 calc R . .
H3C H 0.4145 0.0238 0.9257 0.035 Uiso 1 1 calc R . .
C4 C 0.41517(10) 0.13418(16) 0.8712(3) 0.0139(5) Uani 1 1 d . . .
C5 C 0.39071(10) 0.20763(16) 0.8838(3) 0.0130(5) Uani 1 1 d . . .
C6 C 0.33963(11) 0.21506(18) 0.9077(4) 0.0173(6) Uani 1 1 d . . .
H6 H 0.3190 0.1721 0.9198 0.021 Uiso 1 1 calc R . .
C7 C 0.32028(11) 0.28726(19) 0.9133(4) 0.0205(6) Uani 1 1 d . . .
H7 H 0.2855 0.2945 0.9260 0.025 Uiso 1 1 calc R . .
C8 C 0.35124(12) 0.34853(19) 0.9004(4) 0.0205(6) Uani 1 1 d . . .
H8 H 0.3384 0.3983 0.9076 0.025 Uiso 1 1 calc R . .
C9 C 0.40187(11) 0.33643(17) 0.8766(3) 0.0157(6) Uani 1 1 d . . .
C10 C 0.43812(12) 0.39717(17) 0.8581(4) 0.0202(6) Uani 1 1 d . . .
C11 C 0.42617(15) 0.4773(2) 0.8837(6) 0.0382(11) Uani 1 1 d . . .
H11A H 0.4529 0.5000 0.9359 0.057 Uiso 1 1 calc R . .
H11B H 0.3946 0.4806 0.9317 0.057 Uiso 1 1 calc R . .
H11C H 0.4231 0.5043 0.8006 0.057 Uiso 1 1 calc R . .
C12 C 0.49089(12) 0.25650(16) 0.4741(3) 0.0160(6) Uani 1 1 d . . .
C13 C 0.52252(11) 0.24603(17) 1.1066(4) 0.0165(6) Uani 1 1 d . . .
C14 C 0.52537(12) 0.14938(18) 1.3127(3) 0.0182(6) Uani 1 1 d . . .
C15 C 0.44506(12) 0.21844(17) 1.2498(3) 0.0183(6) Uani 1 1 d . . .
C16 C 0.48228(13) 0.35327(19) 1.2679(4) 0.0237(7) Uani 1 1 d . . .
Fe1 Fe 0.511154(15) 0.25471(2) 1.29253(5) 0.01328(8) Uani 1 1 d . . .
Mn1 Mn 0.501758(13) 0.24846(2) 0.79221(5) 0.01138(8) Uani 1 1 d . . .
N1 N 0.55440(10) 0.02014(15) 0.7095(3) 0.0209(6) Uani 1 1 d . . .
H1A H 0.5845 0.0216 0.6750 0.025 Uiso 1 1 calc R . .
H1B H 0.5393 -0.0235 0.7207 0.025 Uiso 1 1 calc R . .
N2 N 0.59843(12) 0.43931(17) 0.7285(5) 0.0388(10) Uani 1 1 d . . .
H2A H 0.6280 0.4229 0.7043 0.047 Uiso 1 1 calc R . .
H2B H 0.5927 0.4881 0.7342 0.047 Uiso 1 1 calc R . .
N3 N 0.48508(8) 0.07412(13) 0.7986(3) 0.0155(5) Uani 1 1 d . . .
H3 H 0.4733 0.0291 0.8178 0.019 Uiso 1 1 calc R . .
N4 N 0.51845(10) 0.42210(14) 0.7954(4) 0.0247(6) Uani 1 1 d . . .
H4 H 0.5147 0.4712 0.8047 0.030 Uiso 1 1 calc R . .
N5 N 0.45866(9) 0.13778(13) 0.8202(3) 0.0131(5) Uani 1 1 d . . .
N6 N 0.48089(9) 0.37350(14) 0.8190(3) 0.0164(5) Uani 1 1 d . . .
N7 N 0.42039(9) 0.26710(14) 0.8667(3) 0.0131(5) Uani 1 1 d . . .
N8 N 0.48137(11) 0.25632(16) 0.5834(3) 0.0194(5) Uani 1 1 d . . .
N9 N 0.52762(11) 0.23945(17) 0.9954(3) 0.0197(6) Uani 1 1 d . . .
N10 N 0.53141(11) 0.08560(16) 1.3228(3) 0.0250(6) Uani 1 1 d . . .
N11 N 0.40648(11) 0.19637(19) 1.2228(4) 0.0300(7) Uani 1 1 d . . .
N12 N 0.46410(15) 0.41171(18) 1.2537(5) 0.0403(9) Uani 1 1 d . . .
N13 N 0.56788(11) 0.28817(17) 1.3269(3) 0.0238(6) Uani 1 1 d . . .
O1 O 0.55014(8) 0.14698(12) 0.7326(3) 0.0188(5) Uani 1 1 d . . .
O2 O 0.56806(8) 0.32215(12) 0.7506(3) 0.0186(5) Uani 1 1 d . . .
O3 O 0.60515(12) 0.3152(2) 1.3471(4) 0.0522(10) Uani 1 1 d . . .
C21 C 0.20530(13) 0.18904(18) 0.6828(4) 0.0239(7) Uani 1 1 d . . .
C22 C 0.19250(11) -0.11276(17) 0.7100(3) 0.0174(6) Uani 1 1 d . . .
C23 C 0.35005(14) 0.22980(19) 0.5378(5) 0.0283(8) Uani 1 1 d . . .
H23A H 0.3780 0.2206 0.4781 0.042 Uiso 1 1 calc R . .
H23B H 0.3623 0.2549 0.6168 0.042 Uiso 1 1 calc R . .
H23C H 0.3253 0.2620 0.4947 0.042 Uiso 1 1 calc R . .
C24 C 0.32663(12) 0.15686(16) 0.5738(3) 0.0166(6) Uani 1 1 d . . .
C25 C 0.35450(11) 0.08604(17) 0.5602(3) 0.0146(5) Uani 1 1 d . . .
C26 C 0.40487(11) 0.08256(19) 0.5290(4) 0.0199(6) Uani 1 1 d . . .
H26 H 0.4232 0.1274 0.5122 0.024 Uiso 1 1 calc R . .
C27 C 0.42770(12) 0.0135(2) 0.5229(4) 0.0204(6) Uani 1 1 d . . .
H27 H 0.4623 0.0102 0.5036 0.024 Uiso 1 1 calc R . .
C28 C 0.40040(12) -0.05132(19) 0.5449(4) 0.0215(6) Uani 1 1 d . . .
H28 H 0.4154 -0.0997 0.5382 0.026 Uiso 1 1 calc R . .
C29 C 0.35014(11) -0.04356(17) 0.5771(3) 0.0163(6) Uani 1 1 d . . .
C30 C 0.31725(12) -0.10812(17) 0.6073(4) 0.0208(6) Uani 1 1 d . . .
C31 C 0.33540(16) -0.1873(2) 0.5939(6) 0.0429(12) Uani 1 1 d . . .
H31A H 0.3707 -0.1898 0.6185 0.064 Uiso 1 1 calc R . .
H31B H 0.3315 -0.2038 0.5030 0.064 Uiso 1 1 calc R . .
H31C H 0.3159 -0.2204 0.6512 0.064 Uiso 1 1 calc R . .
C32 C 0.22168(12) 0.02997(16) 0.3388(3) 0.0157(6) Uani 1 1 d . . .
C33 C 0.25420(12) 0.03727(18) 0.9742(3) 0.0160(6) Uani 1 1 d . . .
C34 C 0.25074(13) 0.13920(19) 1.1755(4) 0.0227(7) Uani 1 1 d . . .
C35 C 0.29974(13) 0.01449(19) 1.1975(4) 0.0233(7) Uani 1 1 d . . .
C36 C 0.22757(12) -0.07278(18) 1.1393(4) 0.0201(6) Uani 1 1 d . . .
Fe2 Fe 0.231543(16) 0.03540(2) 1.15215(5) 0.01404(8) Uani 1 1 d . . .
Mn2 Mn 0.246986(14) 0.03245(2) 0.65350(5) 0.01089(8) Uani 1 1 d . . .
N21 N 0.17509(14) 0.24602(18) 0.7135(5) 0.0453(11) Uani 1 1 d . . .
H21A H 0.1451 0.2368 0.7446 0.054 Uiso 1 1 calc R . .
H21B H 0.1851 0.2929 0.7026 0.054 Uiso 1 1 calc R . .
N22 N 0.15833(11) -0.16471(15) 0.7394(3) 0.0248(6) Uani 1 1 d . . .
H22A H 0.1278 -0.1508 0.7595 0.030 Uiso 1 1 calc R . .
H22B H 0.1663 -0.2129 0.7388 0.030 Uiso 1 1 calc R . .
N23 N 0.25155(11) 0.20741(15) 0.6385(4) 0.0269(7) Uani 1 1 d . . .
H23 H 0.2608 0.2544 0.6248 0.032 Uiso 1 1 calc R . .
N24 N 0.23865(10) -0.14122(14) 0.6780(3) 0.0210(6) Uani 1 1 d . . .
H24 H 0.2451 -0.1899 0.6789 0.025 Uiso 1 1 calc R . .
N25 N 0.28221(10) 0.14828(14) 0.6172(3) 0.0182(5) Uani 1 1 d . . .
N26 N 0.27346(9) -0.08934(13) 0.6452(3) 0.0167(5) Uani 1 1 d . . .
N27 N 0.32819(9) 0.02355(14) 0.5840(3) 0.0133(5) Uani 1 1 d . . .
N28 N 0.21851(11) 0.02762(16) 0.4507(3) 0.0196(6) Uani 1 1 d . . .
N29 N 0.26519(12) 0.03747(17) 0.8652(3) 0.0221(6) Uani 1 1 d . . .
N30 N 0.26142(15) 0.20084(18) 1.1880(4) 0.0368(9) Uani 1 1 d . . .
N31 N 0.33963(13) -0.0011(3) 1.2225(5) 0.0447(10) Uani 1 1 d . . .
N32 N 0.22814(14) -0.13536(17) 1.1327(4) 0.0339(8) Uani 1 1 d . . .
N33 N 0.17283(12) 0.0554(2) 1.1131(4) 0.0316(7) Uani 1 1 d . . .
O5 O 0.19298(8) 0.12304(12) 0.6962(3) 0.0237(5) Uani 1 1 d . . .
O6 O 0.18409(8) -0.04504(12) 0.7089(3) 0.0195(5) Uani 1 1 d . . .
O7 O 0.13371(14) 0.0705(4) 1.0836(5) 0.0886(18) Uani 1 1 d . . .
C1S C 0.6492(2) 0.1319(3) 1.4549(7) 0.0559(15) Uani 1 1 d . . .
H1S1 H 0.6793 0.1577 1.4239 0.084 Uiso 1 1 calc R . .
H1S2 H 0.6327 0.1069 1.3811 0.084 Uiso 1 1 calc R . .
H1S3 H 0.6584 0.0942 1.5206 0.084 Uiso 1 1 calc R . .
O1S O 0.61594(19) 0.1858(3) 1.5117(5) 0.0733(13) Uani 1 1 d U . .
H1S H 0.5928 0.1631 1.5506 0.110 Uiso 1 1 calc R . .
O2SA O 0.0968(7) -0.0737(10) 1.035(2) 0.101(6) Uani 0.33 1 d PU A 1
O2SB O 0.0572(14) -0.0277(16) 1.044(3) 0.081(9) Uani 0.17 1 d P B 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O1 1.225(4) . ?
C1 N1 1.335(4) . ?
C1 N3 1.379(4) . ?
C2 O2 1.228(4) . ?
C2 N2 1.314(4) . ?
C2 N4 1.372(4) . ?
C3 C4 1.486(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N5 1.279(4) . ?
C4 C5 1.463(4) . ?
C5 N7 1.332(4) . ?
C5 C6 1.398(4) . ?
C6 C7 1.382(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(4) . ?
C8 H8 0.9500 . ?
C9 N7 1.329(4) . ?
C9 C10 1.463(4) . ?
C10 N6 1.285(4) . ?
C10 C11 1.478(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N8 1.147(5) . ?
C12 Fe1 1.936(4) 1_554 ?
C13 N9 1.152(5) . ?
C13 Fe1 1.933(4) . ?
C14 N10 1.146(4) . ?
C14 Fe1 1.916(3) . ?
C15 N11 1.140(4) . ?
C15 Fe1 1.936(3) . ?
C16 N12 1.154(4) . ?
C16 Fe1 1.927(3) . ?
Fe1 N13 1.670(3) . ?
Fe1 C12 1.936(4) 1_556 ?
Mn1 N9 2.198(3) . ?
Mn1 N8 2.210(3) . ?
Mn1 O2 2.247(2) . ?
Mn1 N5 2.295(2) . ?
Mn1 O1 2.300(2) . ?
Mn1 N6 2.302(3) . ?
Mn1 N7 2.335(2) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 N5 1.350(3) . ?
N3 H3 0.8800 . ?
N4 N6 1.347(3) . ?
N4 H4 0.8800 . ?
N13 O3 1.127(4) . ?
C21 O5 1.223(4) . ?
C21 N21 1.332(4) . ?
C21 N23 1.360(4) . ?
C22 O6 1.221(4) . ?
C22 N22 1.333(4) . ?
C22 N24 1.376(4) . ?
C23 C24 1.484(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N25 1.280(4) . ?
C24 C25 1.467(4) . ?
C25 N27 1.336(4) . ?
C25 C26 1.389(4) . ?
C26 C27 1.370(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(4) . ?
C28 H28 0.9500 . ?
C29 N27 1.329(4) . ?
C29 C30 1.477(4) . ?
C30 N26 1.281(4) . ?
C30 C31 1.492(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N28 1.149(5) . ?
C32 Fe2 1.931(3) 1_554 ?
C33 N29 1.154(5) . ?
C33 Fe2 1.920(4) . ?
C34 N30 1.136(5) . ?
C34 Fe2 1.925(3) . ?
C35 N31 1.134(5) . ?
C35 Fe2 1.923(4) . ?
C36 N32 1.111(4) . ?
C36 Fe2 1.925(3) . ?
Fe2 N33 1.663(3) . ?
Fe2 C32 1.931(3) 1_556 ?
Mn2 O5 2.206(2) . ?
Mn2 N28 2.213(3) . ?
Mn2 N29 2.222(3) . ?
Mn2 O6 2.248(2) . ?
Mn2 N26 2.274(2) . ?
Mn2 N25 2.290(3) . ?
Mn2 N27 2.297(2) . ?
N21 H21A 0.8800 . ?
N21 H21B 0.8800 . ?
N22 H22A 0.8800 . ?
N22 H22B 0.8800 . ?
N23 N25 1.350(4) . ?
N23 H23 0.8800 . ?
N24 N26 1.353(3) . ?
N24 H24 0.8800 . ?
N33 O7 1.124(5) . ?
C1S O1S 1.431(8) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S H1S 0.8400 . ?

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 C1 N1 124.2(3) . . ?
O1 C1 N3 121.5(3) . . ?
N1 C1 N3 114.4(3) . . ?
O2 C2 N2 123.6(3) . . ?
O2 C2 N4 120.8(3) . . ?
N2 C2 N4 115.5(3) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N5 C4 C5 113.6(3) . . ?
N5 C4 C3 125.5(3) . . ?
C5 C4 C3 120.9(3) . . ?
N7 C5 C6 122.3(3) . . ?
N7 C5 C4 115.1(2) . . ?
C6 C5 C4 122.6(3) . . ?
C7 C6 C5 117.5(3) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N7 C9 C8 121.2(3) . . ?
N7 C9 C10 115.0(3) . . ?
C8 C9 C10 123.8(3) . . ?
N6 C10 C9 113.2(3) . . ?
N6 C10 C11 124.2(3) . . ?
C9 C10 C11 122.6(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N8 C12 Fe1 176.4(3) . 1_554 ?
N9 C13 Fe1 177.4(3) . . ?
N10 C14 Fe1 176.5(3) . . ?
N11 C15 Fe1 178.8(3) . . ?
N12 C16 Fe1 178.7(3) . . ?
N13 Fe1 C14 98.15(14) . . ?
N13 Fe1 C16 94.13(15) . . ?
C14 Fe1 C16 167.65(14) . . ?
N13 Fe1 C13 95.28(15) . . ?
C14 Fe1 C13 89.83(13) . . ?
C16 Fe1 C13 90.38(15) . . ?
N13 Fe1 C15 178.40(15) . . ?
C14 Fe1 C15 83.29(13) . . ?
C16 Fe1 C15 84.45(14) . . ?
C13 Fe1 C15 84.02(14) . . ?
N13 Fe1 C12 92.73(15) . 1_556 ?
C14 Fe1 C12 88.19(13) . 1_556 ?
C16 Fe1 C12 89.89(15) . 1_556 ?
C13 Fe1 C12 171.95(14) . 1_556 ?
C15 Fe1 C12 88.00(14) . 1_556 ?
N9 Mn1 N8 175.88(11) . . ?
N9 Mn1 O2 88.39(11) . . ?
N8 Mn1 O2 88.62(11) . . ?
N9 Mn1 N5 88.79(11) . . ?
N8 Mn1 N5 92.86(10) . . ?
O2 Mn1 N5 156.79(8) . . ?
N9 Mn1 O1 90.93(10) . . ?
N8 Mn1 O1 86.12(10) . . ?
O2 Mn1 O1 87.57(8) . . ?
N5 Mn1 O1 69.45(8) . . ?
N9 Mn1 N6 91.94(11) . . ?
N8 Mn1 N6 89.68(11) . . ?
O2 Mn1 N6 69.86(8) . . ?
N5 Mn1 N6 133.27(8) . . ?
O1 Mn1 N6 157.14(9) . . ?
N9 Mn1 N7 89.78(10) . . ?
N8 Mn1 N7 94.34(10) . . ?
O2 Mn1 N7 136.00(8) . . ?
N5 Mn1 N7 67.00(8) . . ?
O1 Mn1 N7 136.42(8) . . ?
N6 Mn1 N7 66.28(9) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
N5 N3 C1 115.8(2) . . ?
N5 N3 H3 122.1 . . ?
C1 N3 H3 122.1 . . ?
N6 N4 C2 116.3(2) . . ?
N6 N4 H4 121.8 . . ?
C2 N4 H4 121.8 . . ?
C4 N5 N3 120.2(2) . . ?
C4 N5 Mn1 123.6(2) . . ?
N3 N5 Mn1 115.42(17) . . ?
C10 N6 N4 121.0(3) . . ?
C10 N6 Mn1 124.6(2) . . ?
N4 N6 Mn1 114.35(18) . . ?
C9 N7 C5 119.9(2) . . ?
C9 N7 Mn1 120.32(19) . . ?
C5 N7 Mn1 119.29(19) . . ?
C12 N8 Mn1 152.6(3) . . ?
C13 N9 Mn1 152.8(3) . . ?
O3 N13 Fe1 175.5(3) . . ?
C1 O1 Mn1 117.22(19) . . ?
C2 O2 Mn1 118.5(2) . . ?
O5 C21 N21 122.3(3) . . ?
O5 C21 N23 120.8(3) . . ?
N21 C21 N23 116.9(3) . . ?
O6 C22 N22 123.6(3) . . ?
O6 C22 N24 121.6(3) . . ?
N22 C22 N24 114.8(3) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N25 C24 C25 113.9(3) . . ?
N25 C24 C23 125.7(3) . . ?
C25 C24 C23 120.4(3) . . ?
N27 C25 C26 121.3(3) . . ?
N27 C25 C24 115.0(3) . . ?
C26 C25 C24 123.7(3) . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 118.0(3) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
N27 C29 C28 121.9(3) . . ?
N27 C29 C30 114.7(3) . . ?
C28 C29 C30 123.4(3) . . ?
N26 C30 C29 114.2(3) . . ?
N26 C30 C31 124.9(3) . . ?
C29 C30 C31 121.0(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N28 C32 Fe2 176.3(3) . 1_554 ?
N29 C33 Fe2 176.3(3) . . ?
N30 C34 Fe2 178.8(4) . . ?
N31 C35 Fe2 176.9(4) . . ?
N32 C36 Fe2 176.0(3) . . ?
N33 Fe2 C33 93.90(16) . . ?
N33 Fe2 C35 178.79(17) . . ?
C33 Fe2 C35 86.06(15) . . ?
N33 Fe2 C36 98.26(17) . . ?
C33 Fe2 C36 88.28(15) . . ?
C35 Fe2 C36 82.95(14) . . ?
N33 Fe2 C34 94.55(17) . . ?
C33 Fe2 C34 90.96(15) . . ?
C35 Fe2 C34 84.25(15) . . ?
C36 Fe2 C34 167.19(14) . . ?
N33 Fe2 C32 96.82(16) . 1_556 ?
C33 Fe2 C32 169.27(14) . 1_556 ?
C35 Fe2 C32 83.21(15) . 1_556 ?
C36 Fe2 C32 90.59(14) . 1_556 ?
C34 Fe2 C32 87.78(15) . 1_556 ?
O5 Mn2 N28 89.28(11) . . ?
O5 Mn2 N29 85.52(11) . . ?
N28 Mn2 N29 172.50(11) . . ?
O5 Mn2 O6 84.36(8) . . ?
N28 Mn2 O6 87.35(10) . . ?
N29 Mn2 O6 86.77(11) . . ?
O5 Mn2 N26 154.59(9) . . ?
N28 Mn2 N26 92.06(11) . . ?
N29 Mn2 N26 90.34(12) . . ?
O6 Mn2 N26 70.37(9) . . ?
O5 Mn2 N25 69.56(9) . . ?
N28 Mn2 N25 91.42(11) . . ?
N29 Mn2 N25 91.82(11) . . ?
O6 Mn2 N25 153.91(9) . . ?
N26 Mn2 N25 135.72(10) . . ?
O5 Mn2 N27 137.23(9) . . ?
N28 Mn2 N27 91.96(10) . . ?
N29 Mn2 N27 95.52(11) . . ?
O6 Mn2 N27 138.41(9) . . ?
N26 Mn2 N27 68.10(9) . . ?
N25 Mn2 N27 67.67(9) . . ?
C21 N21 H21A 120.0 . . ?
C21 N21 H21B 120.0 . . ?
H21A N21 H21B 120.0 . . ?
C22 N22 H22A 120.0 . . ?
C22 N22 H22B 120.0 . . ?
H22A N22 H22B 120.0 . . ?
N25 N23 C21 115.1(3) . . ?
N25 N23 H23 122.5 . . ?
C21 N23 H23 122.5 . . ?
N26 N24 C22 115.5(2) . . ?
N26 N24 H24 122.2 . . ?
C22 N24 H24 122.2 . . ?
C24 N25 N23 122.1(3) . . ?
C24 N25 Mn2 123.1(2) . . ?
N23 N25 Mn2 114.7(2) . . ?
C30 N26 N24 122.1(2) . . ?
C30 N26 Mn2 123.0(2) . . ?
N24 N26 Mn2 114.85(18) . . ?
C29 N27 C25 119.9(3) . . ?
C29 N27 Mn2 119.9(2) . . ?
C25 N27 Mn2 120.0(2) . . ?
C32 N28 Mn2 155.2(3) . . ?
C33 N29 Mn2 152.4(3) . . ?
O7 N33 Fe2 177.8(5) . . ?
C21 O5 Mn2 119.7(2) . . ?
C22 O6 Mn2 117.7(2) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?
