# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1524883'
_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22 Cl2 Fe N10 O9'
_chemical_formula_weight         661.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9232(3)
_cell_length_b                   12.0153(4)
_cell_length_c                   12.5620(3)
_cell_angle_alpha                66.330(3)
_cell_angle_beta                 78.808(3)
_cell_angle_gamma                81.624(3)
_cell_volume                     1341.85(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7746
_cell_measurement_theta_min      3.7140
_cell_measurement_theta_max      29.8000

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.830
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_T_min  0.74692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_reflns_number            12364
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6141
_reflns_number_gt                5608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+1.3002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6141
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9495(2) 0.2265(2) 0.84330(19) 0.0250(4) Uani 1 1 d . . . . .
H1 H 0.9412 0.1410 0.8796 0.030 Uiso 1 1 calc R U . . .
C2 C 1.0277(2) 0.2791(2) 0.8884(2) 0.0296(5) Uani 1 1 d . . . . .
H2 H 1.0712 0.2307 0.9551 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0411(2) 0.4024(2) 0.8350(2) 0.0297(5) Uani 1 1 d . . . . .
H3 H 1.0934 0.4404 0.8649 0.036 Uiso 1 1 calc R U . . .
C4 C 0.9779(2) 0.4710(2) 0.73711(19) 0.0240(4) Uani 1 1 d . . . . .
H4 H 0.9876 0.5560 0.6982 0.029 Uiso 1 1 calc R U . . .
C5 C 0.9000(2) 0.41283(18) 0.69710(17) 0.0185(4) Uani 1 1 d . . . . .
C6 C 0.82802(19) 0.47694(17) 0.59348(17) 0.0182(4) Uani 1 1 d . . . . .
C7 C 0.8245(2) 0.60186(18) 0.52664(19) 0.0232(4) Uani 1 1 d . . . . .
H7 H 0.8703 0.6539 0.5459 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7529(2) 0.64877(18) 0.43155(19) 0.0251(4) Uani 1 1 d . . . . .
H8 H 0.7496 0.7336 0.3848 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6857(2) 0.57173(19) 0.40443(18) 0.0221(4) Uani 1 1 d . . . . .
H9 H 0.6362 0.6027 0.3396 0.027 Uiso 1 1 calc R U . . .
C10 C 0.69330(19) 0.44856(17) 0.47479(16) 0.0174(4) Uani 1 1 d . . . . .
C11 C 0.62530(19) 0.35481(17) 0.45870(17) 0.0175(4) Uani 1 1 d . . . . .
C12 C 0.5033(2) 0.29743(19) 0.35851(18) 0.0221(4) Uani 1 1 d . . . . .
C13 C 0.57067(19) 0.15721(18) 0.52788(17) 0.0176(4) Uani 1 1 d . . . . .
C14 C 1.0375(2) 0.08607(19) 0.59597(18) 0.0225(4) Uani 1 1 d . . . . .
C15 C 1.1696(2) 0.0200(2) 0.5810(2) 0.0335(5) Uani 1 1 d . . . . .
H15A H 1.2202 0.0636 0.5030 0.050 Uiso 1 1 calc R U . . .
H15B H 1.1548 -0.0619 0.5884 0.050 Uiso 1 1 calc R U . . .
H15C H 1.2229 0.0136 0.6414 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4971(2) 0.26619(18) 0.87207(18) 0.0221(4) Uani 1 1 d . . . . .
C17 C 0.3947(2) 0.2705(2) 0.9708(2) 0.0332(5) Uani 1 1 d . . . . .
H17A H 0.3756 0.3550 0.9650 0.050 Uiso 1 1 calc R U . . .
H17B H 0.4300 0.2204 1.0446 0.050 Uiso 1 1 calc R U . . .
H17C H 0.3096 0.2391 0.9693 0.050 Uiso 1 1 calc R U . . .
C18 C 0.7023(2) 0.3992(2) 0.0056(2) 0.0275(5) Uani 1 1 d . . . . .
C19 C 0.7792(3) 0.3452(3) 0.1035(2) 0.0389(6) Uani 1 1 d . . . . .
H19A H 0.8714 0.3753 0.0792 0.058 Uiso 1 1 calc R U . . .
H19B H 0.7872 0.2563 0.1287 0.058 Uiso 1 1 calc R U . . .
H19C H 0.7311 0.3674 0.1689 0.058 Uiso 1 1 calc R U . . .
N1 N 0.88548(17) 0.29179(15) 0.75057(15) 0.0191(3) Uani 1 1 d . . . . .
N2 N 0.76307(16) 0.40349(14) 0.56643(14) 0.0161(3) Uani 1 1 d . . . . .
N3 N 0.56487(18) 0.38880(16) 0.36494(15) 0.0210(3) Uani 1 1 d . . . . .
N4 N 0.50635(18) 0.18100(16) 0.43573(15) 0.0213(3) Uani 1 1 d . . . . .
N5 N 0.63259(17) 0.24257(15) 0.54414(14) 0.0169(3) Uani 1 1 d . . . . .
N6 N 0.4373(2) 0.3272(2) 0.26766(18) 0.0289(4) Uani 1 1 d . . . . .
N7 N 0.57745(19) 0.04383(16) 0.60700(16) 0.0207(3) Uani 1 1 d . . . . .
N8 N 0.93405(19) 0.13827(16) 0.60732(16) 0.0235(4) Uani 1 1 d . . . . .
N9 N 0.57639(18) 0.26275(15) 0.79493(15) 0.0212(3) Uani 1 1 d . . . . .
N10 N 0.6430(2) 0.44308(19) -0.0716(2) 0.0359(5) Uani 1 1 d . . . . .
O1 O 0.72879(19) 0.04372(14) 0.80788(15) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.3209(2) 0.11312(18) 0.77511(18) 0.0521(5) Uani 1 1 d . . . . .
O3 O 0.1700(3) -0.0300(3) 0.9124(3) 0.0997(12) Uani 1 1 d . . . . .
O4 O 0.3812(3) -0.0949(2) 0.8321(2) 0.0669(7) Uani 1 1 d . . . . .
O5 O 0.3803(3) -0.0032(2) 0.9601(2) 0.0736(8) Uani 1 1 d . . . . .
O6 O 0.12416(18) 0.34099(14) 0.12954(15) 0.0332(4) Uani 1 1 d . . . . .
O7 O -0.0071(2) 0.23942(18) 0.31166(17) 0.0492(5) Uani 1 1 d . . . . .
O8 O 0.06552(16) 0.14137(14) 0.18036(14) 0.0275(3) Uani 1 1 d . . . . .
O9 O 0.2270(2) 0.17550(18) 0.2743(2) 0.0572(6) Uani 1 1 d . . . . .
Cl1 Cl 0.30794(6) -0.00222(5) 0.86937(5) 0.03116(13) Uani 1 1 d . . . . .
Cl2 Cl 0.10229(5) 0.22559(4) 0.22404(4) 0.02344(12) Uani 1 1 d . . . . .
Fe Fe 0.74984(3) 0.21935(2) 0.68169(2) 0.01590(9) Uani 1 1 d . . . . .
H61 H 0.430(3) 0.395(2) 0.223(2) 0.019 Uiso 1 1 d . U . . .
H62 H 0.389(3) 0.275(2) 0.265(2) 0.019 Uiso 1 1 d . U . . .
H71 H 0.542(3) -0.014(2) 0.600(2) 0.019 Uiso 1 1 d . U . . .
H72 H 0.609(3) 0.027(2) 0.667(2) 0.019 Uiso 1 1 d . U . . .
H11A H 0.791(3) -0.008(2) 0.815(2) 0.019 Uiso 1 1 d . U . . .
H11B H 0.696(3) 0.035(2) 0.867(2) 0.019 Uiso 1 1 d . U . . .


_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
C1 N1 1.336(3) . ?
C1 C2 1.387(3) . ?
C2 C3 1.374(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.388(3) . ?
C5 N1 1.351(3) . ?
C5 C6 1.481(3) . ?
C6 N2 1.342(2) . ?
C6 C7 1.394(3) . ?
C7 C8 1.386(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.386(3) . ?
C10 N2 1.341(2) . ?
C10 C11 1.491(3) . ?
C11 N3 1.315(2) . ?
C11 N5 1.347(2) . ?
C12 N6 1.325(3) . ?
C12 N4 1.345(3) . ?
C12 N3 1.367(3) . ?
C13 N7 1.327(3) . ?
C13 N4 1.341(2) . ?
C13 N5 1.368(2) . ?
C14 N8 1.138(3) . ?
C14 C15 1.451(3) . ?
C16 N9 1.135(3) . ?
C16 C17 1.456(3) . ?
C18 N10 1.133(3) . ?
C18 C19 1.448(3) . ?
N1 Fe 2.1717(16) . ?
N2 Fe 2.1089(16) . ?
N5 Fe 2.1717(16) . ?
N8 Fe 2.1708(18) . ?
N9 Fe 2.1544(17) . ?
O1 Fe 2.0793(16) . ?
O2 Cl1 1.4193(19) . ?
O3 Cl1 1.407(3) . ?
O4 Cl1 1.428(2) . ?
O5 Cl1 1.455(3) . ?
O6 Cl2 1.4300(16) . ?
O7 Cl2 1.4308(19) . ?
O8 Cl2 1.4454(15) . ?
O9 Cl2 1.4401(19) . ?

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
N1 C1 C2 122.3(2) . . ?
C3 C2 C1 118.8(2) . . ?
C2 C3 C4 119.6(2) . . ?
C3 C4 C5 118.6(2) . . ?
N1 C5 C4 121.72(19) . . ?
N1 C5 C6 114.99(16) . . ?
C4 C5 C6 123.29(18) . . ?
N2 C6 C7 120.62(18) . . ?
N2 C6 C5 114.00(17) . . ?
C7 C6 C5 125.38(18) . . ?
C8 C7 C6 118.77(19) . . ?
C7 C8 C9 120.10(19) . . ?
C10 C9 C8 118.06(19) . . ?
N2 C10 C9 121.65(18) . . ?
N2 C10 C11 113.75(16) . . ?
C9 C10 C11 124.59(18) . . ?
N3 C11 N5 126.89(18) . . ?
N3 C11 C10 117.92(17) . . ?
N5 C11 C10 115.18(16) . . ?
N6 C12 N4 118.20(19) . . ?
N6 C12 N3 116.55(19) . . ?
N4 C12 N3 125.25(18) . . ?
N7 C13 N4 118.35(18) . . ?
N7 C13 N5 117.78(17) . . ?
N4 C13 N5 123.85(18) . . ?
N8 C14 C15 179.7(3) . . ?
N9 C16 C17 179.7(2) . . ?
N10 C18 C19 178.9(3) . . ?
C1 N1 C5 118.92(17) . . ?
C1 N1 Fe 124.71(14) . . ?
C5 N1 Fe 116.32(13) . . ?
C10 N2 C6 120.80(17) . . ?
C10 N2 Fe 119.42(13) . . ?
C6 N2 Fe 119.33(13) . . ?
C11 N3 C12 113.85(17) . . ?
C13 N4 C12 115.50(17) . . ?
C11 N5 C13 114.60(16) . . ?
C11 N5 Fe 116.25(12) . . ?
C13 N5 Fe 129.04(13) . . ?
C14 N8 Fe 162.99(17) . . ?
C16 N9 Fe 165.87(17) . . ?
O3 Cl1 O2 112.80(17) . . ?
O3 Cl1 O4 109.4(2) . . ?
O2 Cl1 O4 109.62(14) . . ?
O3 Cl1 O5 112.3(2) . . ?
O2 Cl1 O5 107.62(15) . . ?
O4 Cl1 O5 104.71(18) . . ?
O6 Cl2 O7 109.88(11) . . ?
O6 Cl2 O9 110.01(12) . . ?
O7 Cl2 O9 110.31(15) . . ?
O6 Cl2 O8 109.76(10) . . ?
O7 Cl2 O8 108.94(11) . . ?
O9 Cl2 O8 107.91(10) . . ?
O1 Fe N2 174.58(6) . . ?
O1 Fe N9 82.73(7) . . ?
N2 Fe N9 92.48(6) . . ?
O1 Fe N8 84.50(7) . . ?
N2 Fe N8 99.98(6) . . ?
N9 Fe N8 165.87(7) . . ?
O1 Fe N1 102.62(7) . . ?
N2 Fe N1 74.73(6) . . ?
N9 Fe N1 89.84(6) . . ?
N8 Fe N1 87.05(7) . . ?
O1 Fe N5 107.82(7) . . ?
N2 Fe N5 75.03(6) . . ?
N9 Fe N5 95.09(6) . . ?
N8 Fe N5 94.57(6) . . ?
N1 Fe N5 149.53(6) . . ?

_refine_diff_density_max         1.439
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.074

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'vapor difussion '
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1524884'
_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H44 Cr2 Fe Mn2 N20 O39'
_chemical_formula_weight         1758.73

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'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7944(10)
_cell_length_b                   15.9248(9)
_cell_length_c                   18.4133(12)
_cell_angle_alpha                80.524(5)
_cell_angle_beta                 76.055(6)
_cell_angle_gamma                65.483(6)
_cell_volume                     3562.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3433
_cell_measurement_theta_min      3.2040
_cell_measurement_theta_max      25.9390

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.949
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_T_min  0.81888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_reflns_number            56475
_diffrn_reflns_av_unetI/netI     0.1752
_diffrn_reflns_av_R_equivalents  0.1496
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.981
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14524
_reflns_number_gt                7405
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1014P)²+30.4888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14524
_refine_ls_number_parameters     960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2097
_refine_ls_R_factor_gt           0.1199
_refine_ls_wR_factor_ref         0.3230
_refine_ls_wR_factor_gt          0.2769
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2688(9) 0.7145(7) 0.9132(7) 0.036(3) Uani 1 1 d . . . . .
C2 C 0.2924(9) 0.8011(7) 0.8801(6) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.2187(8) 0.7859(7) 0.6674(6) 0.032(2) Uani 1 1 d . . . . .
C4 C 0.3286(9) 0.7841(8) 0.6220(6) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.2662(9) 0.7123(7) 0.4223(7) 0.040(3) Uani 1 1 d . . . . .
C6 C 0.2838(9) 0.7961(8) 0.3744(6) 0.039(3) Uani 1 1 d . . . . .
C7 C 0.1979(9) 0.7580(7) 1.1709(5) 0.033(3) Uani 1 1 d . . . . .
C8 C 0.3086(9) 0.7567(7) 1.1301(6) 0.035(3) Uani 1 1 d . . . . .
C9 C 0.5572(9) 0.5247(8) 0.7536(6) 0.035(3) Uani 1 1 d . . . . .
C10 C 0.4749(8) 0.5007(7) 0.7290(6) 0.032(2) Uani 1 1 d . . . . .
C11 C 0.0244(9) 1.0259(9) 1.0169(6) 0.041(3) Uani 1 1 d . . . . .
C12 C -0.0233(9) 0.9675(7) 0.4913(6) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.8654(8) 0.4730(7) 0.2766(6) 0.036(3) Uani 1 1 d . . . . .
C14 C 0.9693(9) 0.3598(7) 0.3503(5) 0.034(3) Uani 1 1 d . . . . .
C15 C 0.9711(8) 0.5017(6) 0.3390(5) 0.023(2) Uani 1 1 d . . . . .
C16 C 1.0014(8) 0.5710(7) 0.3619(5) 0.028(2) Uani 1 1 d . . . . .
C17 C 1.0537(9) 0.5598(8) 0.4197(6) 0.034(3) Uani 1 1 d . . . . .
H17 H 1.0830 0.5010 0.4459 0.041 Uiso 1 1 calc R U . . .
C18 C 1.0623(9) 0.6366(8) 0.4385(6) 0.037(3) Uani 1 1 d . . . . .
H18 H 1.0969 0.6311 0.4789 0.045 Uiso 1 1 calc R U . . .
C19 C 1.0207(8) 0.7219(7) 0.3987(5) 0.032(2) Uani 1 1 d . . . . .
H19 H 1.0247 0.7751 0.4125 0.038 Uiso 1 1 calc R U . . .
C20 C 0.9731(8) 0.7279(7) 0.3382(6) 0.030(2) Uani 1 1 d . . . . .
C21 C 0.9292(8) 0.8083(7) 0.2870(6) 0.034(3) Uani 1 1 d . . . . .
C22 C 0.9340(9) 0.8908(8) 0.2897(6) 0.042(3) Uani 1 1 d . . . . .
H22 H 0.9643 0.9008 0.3270 0.051 Uiso 1 1 calc R U . . .
C23 C 0.8915(9) 0.9620(7) 0.2343(7) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.8949 1.0206 0.2330 0.053 Uiso 1 1 calc R U . . .
C24 C 0.8461(10) 0.9454(8) 0.1833(6) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.8169 0.9925 0.1463 0.056 Uiso 1 1 calc R U . . .
C25 C 0.8428(9) 0.8608(7) 0.1857(6) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.8114 0.8502 0.1493 0.047 Uiso 1 1 calc R U . . .
C26 C 1.0947(8) 0.5802(7) 0.1386(6) 0.031(2) Uani 1 1 d . . . . .
C27 C 1.0951(9) 0.5658(7) 0.0160(6) 0.034(2) Uani 1 1 d . . . . .
C28 C 0.9339(9) 0.6384(7) 0.0946(5) 0.031(2) Uani 1 1 d . . . . .
C29 C 0.8179(9) 0.6834(7) 0.1106(6) 0.032(2) Uani 1 1 d . . . . .
C30 C 0.7483(9) 0.7085(7) 0.0605(6) 0.036(3) Uani 1 1 d . . . . .
H30 H 0.7755 0.6954 0.0092 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6368(10) 0.7535(8) 0.0872(7) 0.047(3) Uani 1 1 d . . . . .
H31 H 0.5879 0.7732 0.0534 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5970(10) 0.7695(7) 0.1617(6) 0.041(3) Uani 1 1 d . . . . .
H32 H 0.5212 0.7991 0.1798 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6703(9) 0.7415(7) 0.2107(6) 0.040(3) Uani 1 1 d . . . . .
C34 C 0.6456(9) 0.7507(8) 0.2905(7) 0.042(3) Uani 1 1 d . . . . .
C35 C 0.5443(10) 0.7897(9) 0.3342(8) 0.058(4) Uani 1 1 d . . . . .
H35 H 0.4827 0.8173 0.3109 0.070 Uiso 1 1 calc R U . . .
C36 C 0.5302(11) 0.7896(11) 0.4096(7) 0.067(4) Uani 1 1 d . . . . .
H36 H 0.4594 0.8153 0.4391 0.080 Uiso 1 1 calc R U . . .
C37 C 0.6201(10) 0.7518(9) 0.4427(7) 0.054(3) Uani 1 1 d . . . . .
H37 H 0.6117 0.7495 0.4956 0.065 Uiso 1 1 calc R U . . .
C38 C 0.7251(9) 0.7164(8) 0.3974(6) 0.042(3) Uani 1 1 d . . . . .
H38 H 0.7876 0.6938 0.4195 0.050 Uiso 1 1 calc R U . . .
C40 C 0.6371(10) 0.4942(9) 0.4285(7) 0.053(3) Uani 1 1 d . . . . .
H40A H 0.7021 0.4708 0.3894 0.080 Uiso 1 1 calc R U . . .
H40B H 0.5798 0.5455 0.4067 0.080 Uiso 1 1 calc R U . . .
H40C H 0.6119 0.4444 0.4493 0.080 Uiso 1 1 calc R U . . .
C41 C 0.3168(19) 0.0503(16) 0.5366(13) 0.043(6) Uiso 0.5 1 d . . P . .
H41A H 0.3330 0.0856 0.5675 0.065 Uiso 0.5 1 calc R U P . .
H41B H 0.3352 -0.0135 0.5586 0.065 Uiso 0.5 1 calc R U P . .
H41C H 0.2393 0.0788 0.5346 0.065 Uiso 0.5 1 calc R U P . .
C42 C 0.2976(14) 0.3380(12) 0.3571(10) 0.085(5) Uani 1 1 d . . . . .
H42A H 0.3258 0.3291 0.3035 0.128 Uiso 1 1 calc R U . . .
H42B H 0.3578 0.3245 0.3825 0.128 Uiso 1 1 calc R U . . .
H42C H 0.2461 0.4022 0.3635 0.128 Uiso 1 1 calc R U . . .
C43 C 0.0087(12) 0.2480(10) 0.1464(9) 0.073(4) Uani 1 1 d . . . . .
H43A H 0.0490 0.1808 0.1488 0.110 Uiso 1 1 calc R U . . .
H43B H -0.0217 0.2681 0.1005 0.110 Uiso 1 1 calc R U . . .
H43C H -0.0504 0.2648 0.1902 0.110 Uiso 1 1 calc R U . . .
C44 C 0.6683(17) 0.9900(15) -0.0616(10) 0.115(8) Uani 1 1 d . . . . .
H44A H 0.7386 0.9373 -0.0649 0.173 Uiso 1 1 calc R U . . .
H44B H 0.6787 1.0445 -0.0897 0.173 Uiso 1 1 calc R U . . .
H44C H 0.6191 0.9753 -0.0830 0.173 Uiso 1 1 calc R U . . .
C45 C 0.2093(16) 0.0495(11) 0.2925(11) 0.105(7) Uani 1 1 d . . . . .
H45A H 0.2562 0.0550 0.2442 0.158 Uiso 1 1 calc R U . . .
H45B H 0.2540 0.0076 0.3279 0.158 Uiso 1 1 calc R U . . .
H45C H 0.1689 0.1106 0.3123 0.158 Uiso 1 1 calc R U . . .
C46 C 0.477(2) 1.1026(18) 0.2293(15) 0.057(7) Uiso 0.5 1 d . . P . .
H46A H 0.5266 1.1228 0.2456 0.085 Uiso 0.5 1 calc R U P . .
H46B H 0.4055 1.1268 0.2615 0.085 Uiso 0.5 1 calc R U P . .
H46C H 0.4718 1.1261 0.1772 0.085 Uiso 0.5 1 calc R U P . .
C500 C 0.4501(14) 0.3159(12) 0.0676(9) 0.086(5) Uiso 1 1 d . . . . .
H50A H 0.4431 0.3170 0.1217 0.128 Uiso 1 1 calc R U . . .
H50B H 0.4994 0.2540 0.0518 0.128 Uiso 1 1 calc R U . . .
H50C H 0.3786 0.3311 0.0561 0.128 Uiso 1 1 calc R U . . .
Fe Fe 0.87576(12) 0.66864(10) 0.25090(8) 0.0292(4) Uani 1 1 d . . . . .
Mn1 Mn 0.36797(14) 0.68848(11) 0.76148(9) 0.0363(5) Uani 0.5 1 d . . P A 1
Cr1 Cr 0.36797(14) 0.68848(11) 0.76148(9) 0.0363(5) Uani 0.5 1 d . . P A 2
Mn2 Mn 0.34014(13) 0.66458(11) 1.27080(9) 0.0324(4) Uani 0.5 1 d . . P B 3
Cr2 Cr 0.34014(13) 0.66458(11) 1.27080(9) 0.0324(4) Uani 0.5 1 d . . P B 4
Mn3 Mn 0.18607(14) 0.85434(11) 0.51997(9) 0.0332(4) Uani 0.5 1 d . . P C 5
Cr3 Cr 0.18607(14) 0.85434(11) 0.51997(9) 0.0332(4) Uani 0.5 1 d . . P C 6
Mn4 Mn 0.16912(14) 0.84112(12) 1.02644(9) 0.0359(4) Uani 0.5 1 d . . P D 7
Cr4 Cr 0.16912(14) 0.84112(12) 1.02644(9) 0.0359(4) Uani 0.5 1 d . . P D 8
N1 N 0.9044(6) 0.5347(5) 0.2894(5) 0.0275(19) Uani 1 1 d . . . . .
N2 N 0.8961(7) 0.3847(6) 0.3064(5) 0.035(2) Uani 1 1 d . . . . .
N4 N 1.0094(7) 0.4162(6) 0.3695(5) 0.034(2) Uani 1 1 d . . . . .
N5 N 0.9620(7) 0.6530(5) 0.3217(5) 0.030(2) Uani 1 1 d . . . . .
N6 N 0.8814(7) 0.7916(5) 0.2368(5) 0.032(2) Uani 1 1 d . . . . .
N7 N 0.7931(7) 0.5015(6) 0.2311(5) 0.039(2) Uani 1 1 d . . . . .
H7A H 0.7676 0.4630 0.2216 0.047 Uiso 1 1 calc R U . . .
H7B H 0.7713 0.5586 0.2107 0.047 Uiso 1 1 calc R U . . .
N8 N 1.0020(8) 0.2732(6) 0.3782(5) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.9758 0.2359 0.3675 0.048 Uiso 1 1 calc R U . . .
H8B H 1.0502 0.2525 0.4075 0.048 Uiso 1 1 calc R U . . .
N9 N 0.9853(7) 0.6238(5) 0.1531(4) 0.0277(19) Uani 1 1 d . . . . .
N10 N 1.1526(7) 0.5493(6) 0.0708(5) 0.033(2) Uani 1 1 d . . . . .
N11 N 0.9841(7) 0.6116(6) 0.0270(5) 0.035(2) Uani 1 1 d . . . . .
N12 N 0.7794(7) 0.6990(6) 0.1842(5) 0.034(2) Uani 1 1 d . . . . .
N13 N 0.7361(7) 0.7149(6) 0.3241(5) 0.039(2) Uani 1 1 d . . . . .
N14 N 1.1495(7) 0.5649(6) 0.1936(5) 0.038(2) Uani 1 1 d . . . . .
H14A H 1.1144 0.5832 0.2385 0.045 Uiso 1 1 calc R U . . .
H14B H 1.2208 0.5366 0.1847 0.045 Uiso 1 1 calc R U . . .
N15 N 1.1475(7) 0.5342(6) -0.0495(5) 0.038(2) Uani 1 1 d . . . . .
H15A H 1.2183 0.5031 -0.0571 0.046 Uiso 1 1 calc R U . . .
H15B H 1.1120 0.5440 -0.0859 0.046 Uiso 1 1 calc R U . . .
N20 N 0.6636(9) 0.5275(7) 0.4893(6) 0.051(3) Uani 1 1 d . . . . .
N21 N 0.3782(18) 0.0501(15) 0.4638(13) 0.057(6) Uiso 0.5 1 d . . P . .
N22 N 0.2430(12) 0.2765(10) 0.3893(12) 0.096(5) Uani 1 1 d . . . . .
N23 N 0.0799(11) 0.2923(11) 0.1457(7) 0.079(4) Uani 1 1 d . . . . .
N24 N 0.6204(13) 1.0096(10) 0.0189(10) 0.090(5) Uani 1 1 d . . . . .
N25 N 0.1348(12) 0.0135(10) 0.2822(10) 0.090(5) Uani 1 1 d . . . . .
N26 N 0.5209(18) 0.9998(15) 0.2348(12) 0.058(6) Uiso 0.5 1 d . . P . .
O1 O 0.3044(6) 0.6525(5) 0.8702(4) 0.045(2) Uani 1 1 d . . . . .
O2 O 0.3437(6) 0.8026(5) 0.8138(4) 0.0410(19) Uani 1 1 d . . . . .
O3 O 0.2131(5) 0.7539(5) 0.7346(4) 0.0340(17) Uani 1 1 d . . . . .
O4 O 0.4070(6) 0.7469(6) 0.6548(4) 0.052(2) Uani 1 1 d . . . . .
O5 O 0.1392(5) 0.8205(5) 0.6337(4) 0.0326(17) Uani 1 1 d . . . . .
O6 O 0.3276(7) 0.8223(6) 0.5566(5) 0.050(2) Uani 1 1 d . . . . .
O7 O 0.2333(6) 0.7191(5) 0.4898(4) 0.0381(18) Uani 1 1 d . . . . .
O8 O 0.2588(7) 0.8672(5) 0.4089(4) 0.049(2) Uani 1 1 d . . . . .
O9 O 0.2881(6) 0.6442(5) 1.3856(5) 0.049(2) Uani 1 1 d . . . . .
O10 O 0.3229(7) 0.7874(5) 1.3059(4) 0.048(2) Uani 1 1 d . . . . .
O11 O 0.1910(6) 0.7242(5) 1.2380(4) 0.0400(19) Uani 1 1 d . . . . .
O12 O 0.3869(6) 0.7146(6) 1.1637(4) 0.046(2) Uani 1 1 d . . . . .
O13 O 0.1220(5) 0.7934(5) 1.1346(4) 0.0388(19) Uani 1 1 d . . . . .
O14 O 0.3122(6) 0.7976(5) 1.0656(4) 0.0392(18) Uani 1 1 d . . . . .
O15 O 0.0346(6) 0.8821(5) 0.4943(4) 0.0382(18) Uani 1 1 d . . . . .
O16 O 0.1140(6) 0.9963(5) 0.5267(4) 0.0395(19) Uani 1 1 d . . . . .
O17 O 0.6494(6) 0.4611(6) 0.7542(4) 0.046(2) Uani 1 1 d . . . . .
O18 O 0.5001(6) 0.4189(5) 0.7158(4) 0.0410(19) Uani 1 1 d . . . . .
O19 O 0.5280(7) 0.6057(5) 0.7707(4) 0.045(2) Uani 1 1 d . . . . .
O20 O 0.3836(6) 0.5661(5) 0.7252(4) 0.0400(19) Uani 1 1 d . . . . .
O21 O 0.1058(6) 0.9810(6) 1.0441(5) 0.055(2) Uani 1 1 d . . . . .
O22 O 0.2557(7) 0.8679(5) 0.9216(4) 0.046(2) Uani 1 1 d . . . . .
O23 O 0.0280(7) 0.8851(6) 0.9841(5) 0.052(2) Uani 1 1 d . . . . .
O24 O 0.2178(7) 0.7162(5) 0.9789(5) 0.047(2) Uani 1 1 d . . . . .
O40 O 0.5913(8) 0.5599(6) 0.5425(5) 0.062(3) Uani 1 1 d . . . . .
O41 O 0.7564(7) 0.5242(6) 0.4804(6) 0.065(3) Uani 1 1 d . . . . .
O42 O 0.3710(18) 0.0113(16) 0.4176(13) 0.083(6) Uiso 0.5 1 d . . P . .
O43 O 0.4376(13) 0.0966(11) 0.4421(9) 0.047(4) Uiso 0.5 1 d . . P . .
O44 O 0.2465(12) 0.2205(11) 0.3429(11) 0.150(7) Uani 1 1 d . . . . .
O45 O 0.2028(11) 0.2743(13) 0.4537(8) 0.139(7) Uani 1 1 d . . . . .
O46 O 0.1782(12) 0.2459(11) 0.1408(9) 0.134(5) Uani 1 1 d . . . . .
O47 O 0.0449(9) 0.3788(8) 0.1440(5) 0.073(3) Uani 1 1 d . . . . .
O48 O 0.5317(11) 1.0759(9) 0.0284(8) 0.103(4) Uani 1 1 d . . . . .
O49 O 0.6682(12) 0.9604(9) 0.0661(8) 0.113(5) Uani 1 1 d . . . . .
O50 O 0.1436(16) -0.0105(14) 0.2196(7) 0.164(8) Uani 1 1 d . . . . .
O51 O 0.4633(14) 0.9707(12) 0.2176(10) 0.056(5) Uiso 0.5 1 d . . P . .
O52 O 0.5961(16) 0.9625(13) 0.2656(11) 0.066(5) Uiso 0.5 1 d . . P . .
O53 O 0.0671(9) 0.0021(8) 0.3348(7) 0.082(3) Uani 1 1 d . . . . .
O400 O 0.3876(8) 0.4528(7) -0.1043(5) 0.068(3) Uiso 1 1 d . . . . .
O401 O 0.6355(9) 0.4447(8) -0.0683(6) 0.086(3) Uiso 1 1 d . . . . .
O500 O 0.4915(13) 0.3804(11) 0.0295(8) 0.126(5) Uiso 1 1 d . . . . .
H500 H 0.5074 0.4039 0.0601 0.189 Uiso 1 1 calc R U . . .


_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
C1 O1 1.230(13) . ?
C1 O24 1.243(13) . ?
C1 C2 1.543(15) . ?
C2 O2 1.257(12) . ?
C2 O22 1.266(12) . ?
C3 O3 1.256(12) . ?
C3 O5 1.266(11) . ?
C3 C4 1.535(16) . ?
C4 O4 1.246(12) . ?
C4 O6 1.257(13) . ?
C5 O7 1.222(13) . ?
C5 O9 1.265(14) 1_554 ?
C5 C6 1.547(15) . ?
C6 O10 1.253(13) 1_554 ?
C6 O8 1.268(13) . ?
C7 O13 1.258(12) . ?
C7 O11 1.263(12) . ?
C7 C8 1.524(16) . ?
C8 O14 1.258(12) . ?
C8 O12 1.259(13) . ?
C9 O19 1.251(12) . ?
C9 O17 1.256(13) . ?
C9 C10 1.519(14) . ?
C10 O18 1.251(12) . ?
C10 O20 1.268(12) . ?
C11 O21 1.228(13) . ?
C11 O23 1.296(14) 2_577 ?
C11 C11 1.53(2) 2_577 ?
C12 O16 1.243(12) 2_576 ?
C12 O15 1.259(12) . ?
C12 C12 1.53(2) 2_576 ?
C13 N7 1.344(13) . ?
C13 N2 1.350(13) . ?
C13 N1 1.373(13) . ?
C14 N8 1.316(13) . ?
C14 N2 1.338(13) . ?
C14 N4 1.360(13) . ?
C15 N4 1.320(12) . ?
C15 N1 1.343(12) . ?
C15 C16 1.482(13) . ?
C16 N5 1.354(12) . ?
C16 C17 1.372(13) . ?
C17 C18 1.384(15) . ?
C18 C19 1.393(14) . ?
C19 C20 1.395(14) . ?
C20 N5 1.354(13) . ?
C20 C21 1.459(14) . ?
C21 C22 1.353(15) . ?
C21 N6 1.371(13) . ?
C22 C23 1.423(16) . ?
C23 C24 1.359(16) . ?
C24 C25 1.360(16) . ?
C25 N6 1.339(13) . ?
C26 N14 1.337(12) . ?
C26 N9 1.352(13) . ?
C26 N10 1.355(13) . ?
C27 N15 1.306(12) . ?
C27 N10 1.358(12) . ?
C27 N11 1.375(13) . ?
C28 N11 1.314(12) . ?
C28 N9 1.366(12) . ?
C28 C29 1.431(15) . ?
C29 N12 1.355(13) . ?
C29 C30 1.387(14) . ?
C30 C31 1.399(16) . ?
C31 C32 1.372(16) . ?
C32 C33 1.403(15) . ?
C33 N12 1.367(14) . ?
C33 C34 1.444(16) . ?
C34 C35 1.374(16) . ?
C34 N13 1.390(13) . ?
C35 C36 1.355(17) . ?
C36 C37 1.377(17) . ?
C37 C38 1.417(16) . ?
C38 N13 1.324(14) . ?
C40 N20 1.491(15) . ?
C41 N21 1.40(3) . ?
C42 N22 1.44(2) . ?
C43 N23 1.424(19) . ?
C44 N24 1.50(2) . ?
C45 N25 1.43(2) . ?
C46 N26 1.49(3) . ?
C500 O500 1.390(19) . ?
Fe N12 1.888(9) . ?
Fe N5 1.891(8) . ?
Fe N6 1.964(9) . ?
Fe N13 1.992(9) . ?
Fe N1 2.036(8) . ?
Fe N9 2.062(8) . ?
Mn1 O2 2.063(8) . ?
Mn1 O1 2.073(8) . ?
Mn1 O20 2.074(7) . ?
Mn1 O4 2.078(9) . ?
Mn1 O19 2.081(8) . ?
Mn1 O3 2.095(7) . ?
Mn2 O12 2.058(8) . ?
Mn2 O10 2.063(8) . ?
Mn2 O17 2.066(8) 2_667 ?
Mn2 O11 2.070(7) . ?
Mn2 O9 2.080(8) . ?
Mn2 O18 2.099(7) 2_667 ?
Mn3 O6 2.055(8) . ?
Mn3 O8 2.068(9) . ?
Mn3 O16 2.069(7) . ?
Mn3 O5 2.088(7) . ?
Mn3 O7 2.103(8) . ?
Mn3 O15 2.104(7) . ?
Mn4 O13 2.062(7) . ?
Mn4 O14 2.069(8) . ?
Mn4 O23 2.076(8) . ?
Mn4 O21 2.078(9) . ?
Mn4 O24 2.087(8) . ?
Mn4 O22 2.092(8) . ?
N20 O40 1.220(13) . ?
N20 O41 1.231(13) . ?
N21 O42 1.18(3) . ?
N21 O43 1.28(2) . ?
N22 O45 1.184(19) . ?
N22 O44 1.313(19) . ?
N23 O46 1.235(16) . ?
N23 O47 1.255(16) . ?
N24 O49 1.195(16) . ?
N24 O48 1.236(17) . ?
N25 O53 1.220(16) . ?
N25 O50 1.238(19) . ?
N26 O52 1.19(2) . ?
N26 O51 1.19(2) . ?
O9 C5 1.265(14) 1_556 ?
O10 C6 1.253(13) 1_556 ?
O16 C12 1.243(12) 2_576 ?
O17 Cr2 2.066(8) 2_667 ?
O17 Mn2 2.066(8) 2_667 ?
O18 Cr2 2.099(7) 2_667 ?
O18 Mn2 2.099(7) 2_667 ?
O23 C11 1.296(14) 2_577 ?

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 O24 128.9(11) . . ?
O1 C1 C2 114.5(10) . . ?
O24 C1 C2 116.5(10) . . ?
O2 C2 O22 124.0(10) . . ?
O2 C2 C1 118.8(9) . . ?
O22 C2 C1 117.2(10) . . ?
O3 C3 O5 124.4(10) . . ?
O3 C3 C4 118.7(9) . . ?
O5 C3 C4 116.9(9) . . ?
O4 C4 O6 128.0(11) . . ?
O4 C4 C3 116.4(10) . . ?
O6 C4 C3 115.7(9) . . ?
O7 C5 O9 127.8(11) . 1_554 ?
O7 C5 C6 117.6(10) . . ?
O9 C5 C6 114.6(11) 1_554 . ?
O10 C6 O8 125.9(10) 1_554 . ?
O10 C6 C5 117.6(11) 1_554 . ?
O8 C6 C5 116.5(10) . . ?
O13 C7 O11 126.3(10) . . ?
O13 C7 C8 116.9(9) . . ?
O11 C7 C8 116.8(9) . . ?
O14 C8 O12 126.7(11) . . ?
O14 C8 C7 116.1(10) . . ?
O12 C8 C7 117.3(10) . . ?
O19 C9 O17 125.9(10) . . ?
O19 C9 C10 117.6(9) . . ?
O17 C9 C10 116.5(9) . . ?
O18 C10 O20 124.8(10) . . ?
O18 C10 C9 118.7(9) . . ?
O20 C10 C9 116.4(9) . . ?
O21 C11 O23 125.8(10) . 2_577 ?
O21 C11 C11 118.8(14) . 2_577 ?
O23 C11 C11 115.3(13) 2_577 2_577 ?
O16 C12 O15 125.3(10) 2_576 . ?
O16 C12 C12 117.2(12) 2_576 2_576 ?
O15 C12 C12 117.4(12) . 2_576 ?
N7 C13 N2 117.6(10) . . ?
N7 C13 N1 118.4(9) . . ?
N2 C13 N1 124.1(9) . . ?
N8 C14 N2 115.6(10) . . ?
N8 C14 N4 118.5(9) . . ?
N2 C14 N4 125.8(9) . . ?
N4 C15 N1 127.1(9) . . ?
N4 C15 C16 118.1(8) . . ?
N1 C15 C16 114.8(8) . . ?
N5 C16 C17 122.5(9) . . ?
N5 C16 C15 110.6(8) . . ?
C17 C16 C15 126.6(9) . . ?
C16 C17 C18 117.9(10) . . ?
C17 C18 C19 120.4(10) . . ?
C18 C19 C20 118.9(10) . . ?
N5 C20 C19 120.0(9) . . ?
N5 C20 C21 111.7(9) . . ?
C19 C20 C21 128.3(10) . . ?
C22 C21 N6 123.8(10) . . ?
C22 C21 C20 123.3(10) . . ?
N6 C21 C20 113.0(9) . . ?
C21 C22 C23 117.1(11) . . ?
C24 C23 C22 119.5(11) . . ?
C25 C24 C23 119.4(11) . . ?
N6 C25 C24 123.5(11) . . ?
N14 C26 N9 119.3(9) . . ?
N14 C26 N10 117.6(9) . . ?
N9 C26 N10 123.1(9) . . ?
N15 C27 N10 118.3(10) . . ?
N15 C27 N11 118.7(9) . . ?
N10 C27 N11 122.9(9) . . ?
N11 C28 N9 124.0(10) . . ?
N11 C28 C29 119.6(9) . . ?
N9 C28 C29 116.4(9) . . ?
N12 C29 C30 121.2(10) . . ?
N12 C29 C28 111.6(9) . . ?
C30 C29 C28 127.2(10) . . ?
C29 C30 C31 118.3(11) . . ?
C32 C31 C30 120.9(11) . . ?
C31 C32 C33 118.9(11) . . ?
N12 C33 C32 120.2(11) . . ?
N12 C33 C34 112.1(10) . . ?
C32 C33 C34 127.7(10) . . ?
C35 C34 N13 119.1(11) . . ?
C35 C34 C33 126.7(11) . . ?
N13 C34 C33 114.3(9) . . ?
C36 C35 C34 121.6(12) . . ?
C35 C36 C37 118.9(12) . . ?
C36 C37 C38 119.7(11) . . ?
N13 C38 C37 119.9(11) . . ?
N12 Fe N5 173.0(4) . . ?
N12 Fe N6 94.0(4) . . ?
N5 Fe N6 80.6(3) . . ?
N12 Fe N13 81.4(4) . . ?
N5 Fe N13 94.1(4) . . ?
N6 Fe N13 90.7(4) . . ?
N12 Fe N1 105.5(3) . . ?
N5 Fe N1 79.9(3) . . ?
N6 Fe N1 160.5(3) . . ?
N13 Fe N1 92.0(3) . . ?
N12 Fe N9 79.9(3) . . ?
N5 Fe N9 104.9(3) . . ?
N6 Fe N9 94.0(3) . . ?
N13 Fe N9 160.9(4) . . ?
N1 Fe N9 89.6(3) . . ?
O2 Mn1 O1 80.0(3) . . ?
O2 Mn1 O20 171.2(3) . . ?
O1 Mn1 O20 91.1(3) . . ?
O2 Mn1 O4 93.5(3) . . ?
O1 Mn1 O4 169.6(3) . . ?
O20 Mn1 O4 95.3(3) . . ?
O2 Mn1 O19 100.5(3) . . ?
O1 Mn1 O19 94.1(3) . . ?
O20 Mn1 O19 79.7(3) . . ?
O4 Mn1 O19 95.1(3) . . ?
O2 Mn1 O3 90.8(3) . . ?
O1 Mn1 O3 91.6(3) . . ?
O20 Mn1 O3 89.7(3) . . ?
O4 Mn1 O3 80.3(3) . . ?
O19 Mn1 O3 168.0(3) . . ?
O12 Mn2 O10 86.8(3) . . ?
O12 Mn2 O17 98.6(3) . 2_667 ?
O10 Mn2 O17 174.6(3) . 2_667 ?
O12 Mn2 O11 80.7(3) . . ?
O10 Mn2 O11 92.5(3) . . ?
O17 Mn2 O11 87.6(3) 2_667 . ?
O12 Mn2 O9 166.5(3) . . ?
O10 Mn2 O9 79.8(3) . . ?
O17 Mn2 O9 94.9(3) 2_667 . ?
O11 Mn2 O9 99.3(3) . . ?
O12 Mn2 O18 93.9(3) . 2_667 ?
O10 Mn2 O18 100.4(3) . 2_667 ?
O17 Mn2 O18 80.2(3) 2_667 2_667 ?
O11 Mn2 O18 165.8(3) . 2_667 ?
O9 Mn2 O18 89.0(3) . 2_667 ?
O6 Mn3 O8 92.4(3) . . ?
O6 Mn3 O16 101.3(3) . . ?
O8 Mn3 O16 92.3(3) . . ?
O6 Mn3 O5 79.6(3) . . ?
O8 Mn3 O5 169.5(3) . . ?
O16 Mn3 O5 96.0(3) . . ?
O6 Mn3 O7 93.1(3) . . ?
O8 Mn3 O7 79.9(3) . . ?
O16 Mn3 O7 163.9(3) . . ?
O5 Mn3 O7 93.5(3) . . ?
O6 Mn3 O15 173.7(3) . . ?
O8 Mn3 O15 93.7(3) . . ?
O16 Mn3 O15 80.0(3) . . ?
O5 Mn3 O15 94.1(3) . . ?
O7 Mn3 O15 86.5(3) . . ?
O13 Mn4 O14 79.7(3) . . ?
O13 Mn4 O23 101.9(3) . . ?
O14 Mn4 O23 178.3(3) . . ?
O13 Mn4 O21 97.8(3) . . ?
O14 Mn4 O21 99.8(3) . . ?
O23 Mn4 O21 80.4(3) . . ?
O13 Mn4 O24 95.7(3) . . ?
O14 Mn4 O24 92.4(3) . . ?
O23 Mn4 O24 87.1(3) . . ?
O21 Mn4 O24 163.2(3) . . ?
O13 Mn4 O22 165.7(3) . . ?
O14 Mn4 O22 86.9(3) . . ?
O23 Mn4 O22 91.5(3) . . ?
O21 Mn4 O22 89.4(3) . . ?
O24 Mn4 O22 79.7(3) . . ?
C15 N1 C13 113.9(8) . . ?
C15 N1 Fe 113.6(6) . . ?
C13 N1 Fe 132.4(7) . . ?
C14 N2 C13 115.0(9) . . ?
C15 N4 C14 113.8(8) . . ?
C16 N5 C20 120.0(9) . . ?
C16 N5 Fe 120.7(7) . . ?
C20 N5 Fe 118.8(7) . . ?
C25 N6 C21 116.8(9) . . ?
C25 N6 Fe 128.3(8) . . ?
C21 N6 Fe 115.0(6) . . ?
C26 N9 C28 116.7(9) . . ?
C26 N9 Fe 131.8(7) . . ?
C28 N9 Fe 111.4(7) . . ?
C26 N10 C27 116.4(9) . . ?
C28 N11 C27 116.9(9) . . ?
C29 N12 C33 120.5(9) . . ?
C29 N12 Fe 120.6(7) . . ?
C33 N12 Fe 118.8(7) . . ?
C38 N13 C34 120.7(10) . . ?
C38 N13 Fe 126.2(8) . . ?
C34 N13 Fe 113.1(7) . . ?
O40 N20 O41 124.4(11) . . ?
O40 N20 C40 118.3(11) . . ?
O41 N20 C40 117.2(12) . . ?
O42 N21 O43 116(2) . . ?
O42 N21 C41 120(2) . . ?
O43 N21 C41 123(2) . . ?
O45 N22 O44 123(2) . . ?
O45 N22 C42 121.9(18) . . ?
O44 N22 C42 115.1(19) . . ?
O46 N23 O47 119.4(17) . . ?
O46 N23 C43 119.9(16) . . ?
O47 N23 C43 120.5(13) . . ?
O49 N24 O48 127(2) . . ?
O49 N24 C44 118.6(18) . . ?
O48 N24 C44 113.9(16) . . ?
O53 N25 O50 120.3(17) . . ?
O53 N25 C45 121.0(18) . . ?
O50 N25 C45 118.6(17) . . ?
O52 N26 O51 131(2) . . ?
O52 N26 C46 115(2) . . ?
O51 N26 C46 113(2) . . ?
C1 O1 Mn1 114.4(7) . . ?
C2 O2 Mn1 111.3(7) . . ?
C3 O3 Mn1 110.8(6) . . ?
C4 O4 Mn1 113.2(8) . . ?
C3 O5 Mn3 112.2(7) . . ?
C4 O6 Mn3 114.0(7) . . ?
C5 O7 Mn3 112.4(7) . . ?
C6 O8 Mn3 112.6(7) . . ?
C5 O9 Mn2 114.3(7) 1_556 . ?
C6 O10 Mn2 113.4(7) 1_556 . ?
C7 O11 Mn2 112.3(7) . . ?
C8 O12 Mn2 112.7(7) . . ?
C7 O13 Mn4 113.4(7) . . ?
C8 O14 Mn4 113.4(7) . . ?
C12 O15 Mn3 111.7(7) . . ?
C12 O16 Mn3 113.5(6) 2_576 . ?
C9 O17 Cr2 113.2(7) . 2_667 ?
C9 O17 Mn2 113.2(7) . 2_667 ?
C10 O18 Cr2 111.2(6) . 2_667 ?
C10 O18 Mn2 111.2(6) . 2_667 ?
C9 O19 Mn1 113.0(7) . . ?
C10 O20 Mn1 113.2(6) . . ?
C11 O21 Mn4 112.7(7) . . ?
C2 O22 Mn4 112.6(7) . . ?
C11 O23 Mn4 112.3(7) 2_577 . ?
C1 O24 Mn4 114.0(7) . . ?

_refine_diff_density_max         1.729
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.140

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'slow diffusion'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1524885'
_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H22 Cr2 Fe Mn2 N17 O24'
_chemical_formula_weight         1442.51

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'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -z'

_cell_length_a                   21.9177(3)
_cell_length_b                   21.9177(3)
_cell_length_c                   12.2351(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5090.12(19)
_cell_formula_units_Z            3
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    13979
_cell_measurement_theta_min      3.4890
_cell_measurement_theta_max      19.6310

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             2163
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.962
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_T_min  0.75981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
__diffrn_radiation_source        'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_reflns_number            92988
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.220
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6971
_reflns_number_gt                4667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
EADP restraints were used in C13, C14 and C15 due to unresolved disorder in the L1 ligand.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 1741 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.076(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6971
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.1250
_refine_ls_wR_factor_ref         0.3809
_refine_ls_wR_factor_gt          0.3444
_refine_ls_goodness_of_fit_ref   1.425
_refine_ls_restrained_S_all      1.425
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3146(11) 0.4389(9) 0.106(2) 0.106(6) Uani 1 1 d . . . . .
C2 C 0.3519(8) 0.4732(8) 0.0003(13) 0.076(4) Uani 1 1 d . . . . .
C3 C 0.2296(8) 0.2009(8) 0.0448(12) 0.069(3) Uani 1 1 d . . . . .
C4 C 0.0828(7) 0.0000 -0.1667 0.056(4) Uani 1 2 d S T P C .
C5 C 0.0123(8) 0.0000 -0.1667 0.065(5) Uani 1 2 d S T P C .
C6 C 0.3092(9) 0.6628(9) -0.0456(14) 0.076(4) Uani 1 1 d . . . . .
C7 C 0.2432(9) 0.5904(11) -0.065(2) 0.101(6) Uani 1 1 d . . . . .
C8 C 0.5304(8) 0.5363(10) 0.8094(18) 0.091(5) Uani 1 1 d . . . . .
C9 C 0.4629(10) 0.5726(10) 0.7219(19) 0.101(6) Uani 1 1 d . . . . .
C10 C 0.5180(7) 0.6255(9) 0.8735(13) 0.075(4) Uani 1 1 d . . . . .
C11 C 0.5352(8) 0.6786(10) 0.9619(15) 0.086(5) Uani 1 1 d . . . . .
C12 C 0.5084(10) 0.7237(9) 0.9772(15) 0.089(5) Uani 1 1 d . . . . .
H12 H 0.4728 0.7208 0.9295 0.106 Uiso 1 1 calc R U . . .
C13 C 0.5322(16) 0.7711(11) 1.059(2) 0.126(5) Uani 1 1 d . . . . .
H13 H 0.5116 0.7998 1.0702 0.151 Uiso 1 1 calc R U . . .
C14 C 0.5858(16) 0.7787(11) 1.125(2) 0.126(5) Uani 1 1 d . . . . .
H14 H 0.6035 0.8131 1.1812 0.151 Uiso 1 1 calc R U . . .
C15 C 0.6142(16) 0.7343(11) 1.108(2) 0.126(5) Uani 1 1 d . . . . .
N5A N 0.7002(9) 0.6906(9) 1.1012(14) 0.063(5) Uiso 0.5 1 d G . P A 1
C16A C 0.6786(9) 0.7346(10) 1.1478(16) 0.068(6) Uiso 0.5 1 d G . P A 1
C17A C 0.7189(12) 0.7817(11) 1.2295(18) 0.084(9) Uiso 0.5 1 d G . P A 1
H17A H 0.7042 0.8117 1.2613 0.101 Uiso 0.5 1 calc R U P A 1
C18A C 0.7807(12) 0.7848(12) 1.2646(18) 0.145(19) Uiso 0.5 1 d G . P A 1
H18A H 0.8082 0.8170 1.3204 0.173 Uiso 0.5 1 calc R U P A 1
C19A C 0.8023(10) 0.7408(13) 1.2180(19) 0.082(8) Uiso 0.5 1 d G . P A 1
H19A H 0.8445 0.7430 1.2420 0.099 Uiso 0.5 1 calc R U P A 1
C20A C 0.7620(10) 0.6937(11) 1.1363(18) 0.094(10) Uiso 0.5 1 d G . P A 1
H20A H 0.7767 0.6637 1.1045 0.113 Uiso 0.5 1 calc R U P A 1
N5B N 0.6808(13) 0.6932(12) 1.1439(18) 0.087(7) Uiso 0.5 1 d G . P A 2
C16B C 0.6557(14) 0.7338(15) 1.192(2) 0.092(9) Uiso 0.5 1 d G . P A 2
C17B C 0.6868(19) 0.7716(17) 1.287(3) 0.16(2) Uiso 0.5 1 d G . P A 2
H17B H 0.6696 0.7994 1.3194 0.193 Uiso 0.5 1 calc R U P A 2
C18B C 0.743(2) 0.7688(19) 1.333(2) 0.134(16) Uiso 0.5 1 d G . P A 2
H18B H 0.7644 0.7947 1.3982 0.161 Uiso 0.5 1 calc R U P A 2
C19B C 0.7683(16) 0.7282(19) 1.286(3) 0.146(19) Uiso 0.5 1 d G . P A 2
H19B H 0.8068 0.7263 1.3175 0.176 Uiso 0.5 1 calc R U P A 2
C20B C 0.7372(14) 0.6904(15) 1.191(2) 0.101(10) Uiso 0.5 1 d G . P A 2
H20B H 0.7544 0.6627 1.1579 0.121 Uiso 0.5 1 calc R U P A 2
C100 C 0.162(3) 0.206(3) 0.303(5) 0.138(17) Uiso 0.5 1 d . . P . .
C101 C 0.157(4) 0.141(4) 0.359(6) 0.16(2) Uiso 0.5 1 d . . P . .
C102 C 0.238(2) 0.422(2) 0.384(3) 0.099(10) Uiso 0.5 1 d . . P . .
C103 C 0.3103(16) 0.4714(16) 0.395(2) 0.067(6) Uiso 0.5 1 d . . P . .
C104 C 0.982(3) 0.638(3) -0.002(4) 0.123(14) Uiso 0.5 1 d . . P . .
C105 C 0.932(3) 0.656(3) 0.054(4) 0.121(14) Uiso 0.5 1 d . . P . .
N1 N 0.5505(6) 0.5879(7) 0.8847(12) 0.075(3) Uani 1 1 d . . . . .
N2 N 0.4857(7) 0.5267(8) 0.7231(12) 0.090(4) Uani 1 1 d . . . . .
N3 N 0.4762(7) 0.6242(9) 0.7951(12) 0.090(4) Uani 1 1 d . . . . .
N4 N 0.5844(8) 0.6842(6) 1.0273(14) 0.097(5) Uani 1 1 d . . . . .
N6 N 0.5559(8) 0.4945(8) 0.8137(15) 0.097(4) Uani 1 1 d . . . . .
H6A H 0.5861 0.4998 0.8653 0.116 Uiso 1 1 calc R U . . .
H6B H 0.5431 0.4607 0.7649 0.116 Uiso 1 1 calc R U . . .
N7 N 0.4207(9) 0.5668(10) 0.6366(15) 0.116(6) Uani 1 1 d . . . . .
H7A H 0.4101 0.5341 0.5867 0.139 Uiso 1 1 calc R U . . .
H7B H 0.4039 0.5957 0.6312 0.139 Uiso 1 1 calc R U . . .
N100 N 0.164(3) 0.095(3) 0.347(4) 0.132(13) Uiso 0.5 1 d . . P . .
N101 N 0.3683(19) 0.5073(18) 0.397(3) 0.102(9) Uiso 0.5 1 d . . P . .
N102 N 0.893(3) 0.667(2) 0.106(4) 0.142(15) Uiso 0.5 1 d . . P . .
O1 O 0.2914(8) 0.4745(7) 0.1573(12) 0.106(4) Uani 1 1 d . . . . .
O2 O 0.3659(8) 0.5369(7) -0.0156(11) 0.101(4) Uani 1 1 d . . . . .
O3 O 0.3053(8) 0.3781(7) 0.1221(11) 0.113(4) Uani 1 1 d . . . . .
O4 O 0.3715(6) 0.4371(7) -0.0600(10) 0.091(3) Uani 1 1 d . . . . .
O5 O 0.2927(6) 0.2428(5) 0.0741(10) 0.085(3) Uani 1 1 d . . . . .
O6 O 0.1898(5) 0.1406(5) 0.0782(8) 0.072(2) Uani 1 1 d . . . . .
O7 O 0.1278(5) 0.0422(6) -0.1018(7) 0.065(2) Uani 1 1 d . . . . .
O8 O 0.0073(5) 0.0440(6) -0.1042(8) 0.071(2) Uani 1 1 d . . . . .
O9 O 0.3528(7) 0.6695(6) 0.0284(12) 0.097(4) Uani 1 1 d . . . . .
O10 O 0.2390(8) 0.5432(6) -0.0057(11) 0.100(4) Uani 1 1 d . . . . .
O11 O 0.2872(6) 0.6043(6) 0.2328(12) 0.092(3) Uani 1 1 d . . . . .
O12 O 0.4140(7) 0.6194(7) 0.1906(12) 0.095(3) Uani 1 1 d . . . . .
Mn1 Mn 0.34138(16) 0.34138(16) 0.0000 0.0891(12) Uani 0.5 2 d S T P B 1
Cr1 Cr 0.34138(16) 0.34138(16) 0.0000 0.0891(12) Uani 0.5 2 d S T P B 2
Mn2 Mn 0.09387(12) 0.09387(12) 0.0000 0.0581(7) Uani 0.5 2 d S T P C 3
Cr2 Cr 0.09387(12) 0.09387(12) 0.0000 0.0581(7) Uani 0.5 2 d S T P C 4
Mn3 Mn 0.32517(17) 0.57269(15) 0.0964(3) 0.0937(9) Uani 0.5 1 d . . P D 5
Cr3 Cr 0.32517(17) 0.57269(15) 0.0964(3) 0.0937(9) Uani 0.5 1 d . . P D 6
Fe Fe 0.63178(13) 0.63178(13) 1.0000 0.0985(14) Uani 1 2 d S T P . .


_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
C1 O3 1.26(2) . ?
C1 O1 1.29(2) . ?
C1 C2 1.51(3) . ?
C2 O2 1.29(2) . ?
C2 O4 1.30(2) . ?
C3 O6 1.233(18) . ?
C3 O5 1.271(17) . ?
C3 C3 1.55(3) 6 ?
C4 O7 1.243(12) 4_554 ?
C4 O7 1.243(12) . ?
C4 C5 1.54(2) . ?
C5 O8 1.278(13) . ?
C5 O8 1.278(13) 4_554 ?
C6 O11 1.22(2) 3_564 ?
C6 O9 1.27(2) . ?
C6 C7 1.54(3) . ?
C7 O10 1.23(3) . ?
C7 O12 1.24(3) 3_564 ?
C8 N6 1.29(2) . ?
C8 N1 1.35(2) . ?
C8 N2 1.38(2) . ?
C9 N2 1.33(2) . ?
C9 N3 1.35(3) . ?
C9 N7 1.36(3) . ?
C10 N3 1.32(2) . ?
C10 N1 1.34(2) . ?
C10 C11 1.49(3) . ?
C11 N4 1.30(2) . ?
C11 C12 1.39(2) . ?
C12 C13 1.34(3) . ?
C13 C14 1.37(4) . ?
C14 C15 1.41(3) . ?
C15 C16B 1.37(3) . ?
C15 N4 1.38(3) . ?
C15 C16A 1.49(3) . ?
N5A C16A 1.3900 . ?
N5A C20A 1.3900 . ?
N5A Fe 1.874(14) . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
N5B C16B 1.3900 . ?
N5B C20B 1.3900 . ?
N5B Fe 2.149(19) . ?
C16B C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C18B C19B 1.3900 . ?
C19B C20B 1.3900 . ?
C100 C101 1.54(9) . ?
C101 N100 1.10(8) . ?
C102 C103 1.41(5) . ?
C103 N101 1.11(4) . ?
C104 C105 1.50(7) . ?
C105 N102 1.19(6) . ?
N1 Fe 2.092(14) . ?
N4 Fe 1.924(15) . ?
O1 Mn3 2.035(14) . ?
O2 Mn3 1.998(14) . ?
O3 Mn1 2.035(13) . ?
O4 Mn1 1.999(13) . ?
O5 Mn1 2.080(11) . ?
O6 Mn2 2.057(10) . ?
O7 Mn2 2.057(9) . ?
O8 Mn2 2.084(10) . ?
O9 Mn3 2.069(12) . ?
O10 Mn3 2.079(14) . ?
O11 C6 1.22(2) 2_665 ?
O11 Mn3 2.129(14) . ?
O12 C7 1.24(3) 2_665 ?
O12 Mn3 2.043(13) . ?
Mn1 O4 1.999(13) 6 ?
Mn1 O3 2.035(13) 6 ?
Mn1 O5 2.080(11) 6 ?
Mn2 O7 2.057(9) 6 ?
Mn2 O6 2.057(10) 6 ?
Mn2 O8 2.084(10) 6 ?
Fe N5A 1.874(14) 6_557 ?
Fe N4 1.924(15) 6_557 ?
Fe N1 2.092(14) 6_557 ?
Fe N5B 2.149(19) 6_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 O1 131(2) . . ?
O3 C1 C2 115.1(15) . . ?
O1 C1 C2 113.4(18) . . ?
O2 C2 O4 127.0(14) . . ?
O2 C2 C1 116.5(14) . . ?
O4 C2 C1 116.3(14) . . ?
O6 C3 O5 127.8(13) . . ?
O6 C3 C3 117.2(7) . 6 ?
O5 C3 C3 115.1(8) . 6 ?
O7 C4 O7 130.2(16) 4_554 . ?
O7 C4 C5 114.9(8) 4_554 . ?
O7 C4 C5 114.9(8) . . ?
O8 C5 O8 124.8(17) . 4_554 ?
O8 C5 C4 117.6(8) . . ?
O8 C5 C4 117.6(8) 4_554 . ?
O11 C6 O9 121.8(16) 3_564 . ?
O11 C6 C7 118.7(17) 3_564 . ?
O9 C6 C7 119.4(17) . . ?
O10 C7 O12 128.5(19) . 3_564 ?
O10 C7 C6 115(2) . . ?
O12 C7 C6 116(2) 3_564 . ?
N6 C8 N1 119.5(17) . . ?
N6 C8 N2 116.6(19) . . ?
N1 C8 N2 123.8(15) . . ?
N2 C9 N3 128.3(19) . . ?
N2 C9 N7 116(2) . . ?
N3 C9 N7 116.0(15) . . ?
N3 C10 N1 129.8(16) . . ?
N3 C10 C11 116.6(15) . . ?
N1 C10 C11 113.6(13) . . ?
N4 C11 C12 118.4(19) . . ?
N4 C11 C10 113.3(15) . . ?
C12 C11 C10 128.2(15) . . ?
C13 C12 C11 121(2) . . ?
C12 C13 C14 121(2) . . ?
C13 C14 C15 119(2) . . ?
C16B C15 N4 125(2) . . ?
C16B C15 C14 115(2) . . ?
N4 C15 C14 117(2) . . ?
N4 C15 C16A 108(2) . . ?
C14 C15 C16A 134(2) . . ?
C16A N5A C20A 120.0 . . ?
C16A N5A Fe 108.4(10) . . ?
C20A N5A Fe 131.5(10) . . ?
C17A C16A N5A 120.0 . . ?
C17A C16A C15 119.0(16) . . ?
N5A C16A C15 120.9(16) . . ?
C16A C17A C18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C19A C20A N5A 120.0 . . ?
C16B N5B C20B 120.0 . . ?
C16B N5B Fe 120.8(14) . . ?
C20B N5B Fe 119.1(14) . . ?
C15 C16B N5B 100(2) . . ?
C15 C16B C17B 138(2) . . ?
N5B C16B C17B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C19B C20B N5B 120.0 . . ?
N100 C101 C100 143(7) . . ?
N101 C103 C102 174(4) . . ?
N102 C105 C104 174(5) . . ?
C10 N1 C8 113.3(14) . . ?
C10 N1 Fe 112.3(11) . . ?
C8 N1 Fe 133.7(10) . . ?
C9 N2 C8 113.5(18) . . ?
C10 N3 C9 110.9(14) . . ?
C11 N4 C15 123.9(17) . . ?
C11 N4 Fe 120.4(14) . . ?
C15 N4 Fe 114.9(15) . . ?
C1 O1 Mn3 114.5(14) . . ?
C2 O2 Mn3 114.3(11) . . ?
C1 O3 Mn1 114.3(12) . . ?
C2 O4 Mn1 113.1(10) . . ?
C3 O5 Mn1 115.8(10) . . ?
C3 O6 Mn2 112.3(9) . . ?
C4 O7 Mn2 115.2(8) . . ?
C5 O8 Mn2 111.3(9) . . ?
C6 O9 Mn3 110.6(11) . . ?
C7 O10 Mn3 114.7(13) . . ?
C6 O11 Mn3 109.2(11) 2_665 . ?
C7 O12 Mn3 113.2(12) 2_665 . ?
O4 Mn1 O4 92.7(7) . 6 ?
O4 Mn1 O3 81.0(5) . . ?
O4 Mn1 O3 98.7(6) 6 . ?
O4 Mn1 O3 98.7(6) . 6 ?
O4 Mn1 O3 81.0(5) 6 6 ?
O3 Mn1 O3 179.6(9) . 6 ?
O4 Mn1 O5 95.2(5) . 6 ?
O4 Mn1 O5 168.5(5) 6 6 ?
O3 Mn1 O5 90.8(6) . 6 ?
O3 Mn1 O5 89.6(5) 6 6 ?
O4 Mn1 O5 168.5(5) . . ?
O4 Mn1 O5 95.2(5) 6 . ?
O3 Mn1 O5 89.6(5) . . ?
O3 Mn1 O5 90.8(6) 6 . ?
O5 Mn1 O5 78.2(6) 6 . ?
O7 Mn2 O7 169.2(6) . 6 ?
O7 Mn2 O6 98.5(4) . 6 ?
O7 Mn2 O6 89.7(4) 6 6 ?
O7 Mn2 O6 89.7(4) . . ?
O7 Mn2 O6 98.5(4) 6 . ?
O6 Mn2 O6 81.1(5) 6 . ?
O7 Mn2 O8 92.2(4) . 6 ?
O7 Mn2 O8 80.0(3) 6 6 ?
O6 Mn2 O8 168.9(4) 6 6 ?
O6 Mn2 O8 96.3(4) . 6 ?
O7 Mn2 O8 80.0(3) . . ?
O7 Mn2 O8 92.2(4) 6 . ?
O6 Mn2 O8 96.3(4) 6 . ?
O6 Mn2 O8 168.9(4) . . ?
O8 Mn2 O8 88.3(6) 6 . ?
O2 Mn3 O1 80.4(6) . . ?
O2 Mn3 O12 94.7(5) . . ?
O1 Mn3 O12 94.3(6) . . ?
O2 Mn3 O9 99.7(6) . . ?
O1 Mn3 O9 175.9(6) . . ?
O12 Mn3 O9 89.8(6) . . ?
O2 Mn3 O10 88.9(6) . . ?
O1 Mn3 O10 95.6(6) . . ?
O12 Mn3 O10 169.9(5) . . ?
O9 Mn3 O10 80.3(5) . . ?
O2 Mn3 O11 171.7(5) . . ?
O1 Mn3 O11 93.6(5) . . ?
O12 Mn3 O11 79.9(5) . . ?
O9 Mn3 O11 86.7(5) . . ?
O10 Mn3 O11 97.5(5) . . ?
N5A Fe N5A 83.9(12) . 6_557 ?
N5A Fe N4 89.9(7) . 6_557 ?
N5A Fe N4 87.7(7) 6_557 6_557 ?
N5A Fe N4 87.7(7) . . ?
N5A Fe N4 89.9(7) 6_557 . ?
N4 Fe N4 176.7(8) 6_557 . ?
N5A Fe N1 165.1(6) . . ?
N5A Fe N1 90.5(7) 6_557 . ?
N4 Fe N1 103.7(6) 6_557 . ?
N4 Fe N1 78.6(6) . . ?
N5A Fe N1 90.5(7) . 6_557 ?
N5A Fe N1 165.1(6) 6_557 6_557 ?
N4 Fe N1 78.6(6) 6_557 6_557 ?
N4 Fe N1 103.7(6) . 6_557 ?
N1 Fe N1 98.1(7) . 6_557 ?
N4 Fe N5B 103.5(8) 6_557 . ?
N4 Fe N5B 74.6(8) . . ?
N1 Fe N5B 152.2(7) . . ?
N1 Fe N5B 81.6(8) 6_557 . ?
N4 Fe N5B 74.6(8) 6_557 6_557 ?
N4 Fe N5B 103.5(8) . 6_557 ?
N1 Fe N5B 81.6(8) . 6_557 ?
N1 Fe N5B 152.2(7) 6_557 6_557 ?
N5B Fe N5B 111.4(14) . 6_557 ?

_refine_diff_density_max         2.667
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.149

_shelxl_version_number           2013-4

