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

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

data_koko412
_database_code_depnum_ccdc_archive 'CCDC 1049390'
_audit_update_record             
;
2015-02-13 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;
_audit_creation_date             2015-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C68 H68 Fe4 Mn4 N12 O24, 2(C3 H7 N O)'
_chemical_formula_sum            'C74 H82 Fe4 Mn4 N14 O26'
_chemical_formula_weight         2026.70
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, z-1/2'

_cell_length_a                   16.509(2)
_cell_length_b                   11.1843(17)
_cell_length_c                   27.176(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.487(10)
_cell_angle_gamma                90.00
_cell_volume                     4232.6(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    298
_cell_measurement_theta_max      2.5
_cell_measurement_theta_min      24.5
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.6918
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd., 2010
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1547
_diffrn_reflns_av_unetI/netI     0.1324
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33532
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1827
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur Sapphire 3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3849
_reflns_number_total             7391
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies, 2010
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies, 2010
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, 2010
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7391
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0712P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1703
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1S-C1S
 1.25 with sigma of 0.02
 N1S-C1S
 1.35 with sigma of 0.02
 N1S-C2S = N1S-C3S
 1.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N1S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(O1S) \\sim Ueq: with sigma of
0.06 and sigma for terminal atoms of 0.12
Uanis(C2S) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4.a Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C32(H32), C1S(H1S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.47177(7) 0.44196(9) 0.79584(4) 0.0405(3) Uani 1 d . . . .
Fe2 Fe 0.60730(7) 0.64832(9) 0.80154(4) 0.0412(3) Uani 1 d . . . .
Mn3 Mn 0.69185(8) 0.36813(10) 0.84625(4) 0.0451(3) Uani 1 d . . . .
Mn4 Mn 0.43037(8) 0.72296(10) 0.82501(5) 0.0437(3) Uani 1 d . . . .
O1 O 0.3594(4) 0.8203(5) 0.8446(2) 0.0612(15) Uani 1 d . . . .
O2 O 0.3797(3) 0.4618(4) 0.8184(2) 0.0517(13) Uani 1 d . . . .
O3 O 0.6795(3) 0.7273(4) 0.7730(2) 0.0519(13) Uani 1 d . . . .
O4 O 0.5071(4) 0.8517(4) 0.8264(2) 0.0551(13) Uani 1 d . . . .
O5 O 0.5752(3) 0.3612(4) 0.86577(18) 0.0458(12) Uani 1 d . . . .
O6 O 0.3591(3) 0.2371(4) 0.7078(2) 0.0507(13) Uani 1 d . . . .
O7 O 0.7775(4) 0.2689(5) 0.9082(2) 0.0639(15) Uani 1 d . . . .
O8 O 0.7092(3) 0.6249(4) 0.8815(2) 0.0560(14) Uani 1 d . . . .
O9 O 0.7976(4) 0.4095(6) 0.8232(3) 0.084(2) Uani 1 d . . . .
O10 O 0.5342(5) 0.6708(6) 0.9143(3) 0.089(2) Uani 1 d . . . .
O11 O 0.4856(3) 0.6220(4) 0.79634(19) 0.0407(11) Uani 1 d . . . .
O12 O 0.5977(3) 0.4690(4) 0.78921(17) 0.0401(11) Uani 1 d . . . .
N1 N 0.3554(4) 0.5748(6) 0.8262(2) 0.0465(15) Uani 1 d . . . .
N2 N 0.5832(4) 0.8276(5) 0.8202(2) 0.0458(15) Uani 1 d . . . .
N3 N 0.4209(4) 0.2636(5) 0.7670(2) 0.0457(15) Uani 1 d . . . .
N4 N 0.7488(4) 0.5148(5) 0.9011(2) 0.0464(15) Uani 1 d . . . .
N5 N 0.5964(7) 0.6299(9) 1.0091(4) 0.107(3) Uani 1 d . . . .
N6 N 0.8696(6) 0.3496(8) 0.7765(4) 0.090(3) Uani 1 d . . . .
C1 C 0.2833(5) 0.8016(8) 0.8480(3) 0.053(2) Uani 1 d . . . .
C2 C 0.2352(6) 0.8984(8) 0.8539(3) 0.073(3) Uani 1 d . . . .
H2 H 0.2572 0.9757 0.8552 0.087 Uiso 1 calc . . R .
C3 C 0.1576(7) 0.8820(10) 0.8577(4) 0.091(3) Uani 1 d . . . .
H3 H 0.1263 0.9480 0.8609 0.109 Uiso 1 calc . . R .
C4 C 0.1244(7) 0.7687(12) 0.8571(5) 0.104(4) Uani 1 d . . . .
H4 H 0.0720 0.7582 0.8608 0.125 Uiso 1 calc . . R .
C5 C 0.1688(7) 0.6719(10) 0.8511(4) 0.091(3) Uani 1 d . . . .
H5 H 0.1464 0.5956 0.8511 0.109 Uiso 1 calc . . R .
C6 C 0.2479(6) 0.6845(8) 0.8448(3) 0.059(2) Uani 1 d . . . .
C7 C 0.2863(6) 0.5762(8) 0.8354(3) 0.059(2) Uani 1 d . . . .
H7 H 0.2595 0.5035 0.8359 0.071 Uiso 1 calc . . R .
C8 C 0.7383(5) 0.8231(6) 0.7957(3) 0.0453(18) Uani 1 d . . . .
C9 C 0.8178(5) 0.8288(7) 0.7925(3) 0.056(2) Uani 1 d . . . .
H9 H 0.8332 0.7655 0.7768 0.067 Uiso 1 calc . . R .
C10 C 0.8763(6) 0.9307(9) 0.8131(4) 0.070(3) Uani 1 d . . . .
H10 H 0.9293 0.9362 0.8097 0.084 Uiso 1 calc . . R .
C11 C 0.8563(6) 1.0208(8) 0.8378(4) 0.067(2) Uani 1 d . . . .
H11 H 0.8950 1.0886 0.8508 0.080 Uiso 1 calc . . R .
C12 C 0.7790(5) 1.0136(7) 0.8440(3) 0.055(2) Uani 1 d . . . .
H12 H 0.7673 1.0752 0.8624 0.066 Uiso 1 calc . . R .
C13 C 0.7194(5) 0.9164(7) 0.8235(3) 0.0459(18) Uani 1 d . . . .
C14 C 0.6364(5) 0.9190(6) 0.8280(3) 0.052(2) Uani 1 d . . . .
H14 H 0.6201 0.9915 0.8372 0.062 Uiso 1 calc . . R .
C15 C 0.5672(5) 0.2650(7) 0.8937(3) 0.0487(19) Uani 1 d . . . .
C16 C 0.6320(6) 0.2515(7) 0.9533(3) 0.058(2) Uani 1 d . . . .
H16 H 0.6811 0.3071 0.9732 0.069 Uiso 1 calc . . R .
C17 C 0.6249(7) 0.1567(8) 0.9834(4) 0.075(3) Uani 1 d . . . .
H17 H 0.6668 0.1513 1.0237 0.089 Uiso 1 calc . . R .
C18 C 0.5567(7) 0.0716(8) 0.9542(4) 0.072(3) Uani 1 d . . . .
H18 H 0.5526 0.0077 0.9746 0.086 Uiso 1 calc . . R .
C19 C 0.4933(6) 0.0790(7) 0.8945(3) 0.056(2) Uani 1 d . . . .
H19 H 0.4473 0.0198 0.8748 0.067 Uiso 1 calc . . R .
C20 C 0.4985(5) 0.1754(6) 0.8638(3) 0.0466(19) Uani 1 d . . . .
C21 C 0.4339(5) 0.1756(7) 0.8005(3) 0.0496(19) Uani 1 d . . . .
H21 H 0.3994 0.1061 0.7831 0.059 Uiso 1 calc . . R .
C22 C 0.8548(6) 0.2916(8) 0.9607(3) 0.057(2) Uani 1 d . . . .
C23 C 0.9143(7) 0.1971(8) 0.9931(4) 0.082(3) Uani 1 d . . . .
H23 H 0.8992 0.1200 0.9779 0.099 Uiso 1 calc . . R .
C24 C 0.9955(7) 0.2164(10) 1.0475(4) 0.088(3) Uani 1 d . . . .
H24 H 1.0342 0.1520 1.0689 0.106 Uiso 1 calc . . R .
C25 C 1.0197(6) 0.3297(10) 1.0706(4) 0.085(3) Uani 1 d . . . .
H25 H 1.0755 0.3424 1.1068 0.102 Uiso 1 calc . . R .
C26 C 0.9613(6) 0.4233(9) 1.0399(4) 0.075(3) Uani 1 d . . . .
H26 H 0.9769 0.4995 1.0562 0.090 Uiso 1 calc . . R .
C27 C 0.8791(5) 0.4073(8) 0.9849(3) 0.057(2) Uani 1 d . . . .
C28 C 0.8241(5) 0.5117(7) 0.9543(3) 0.057(2) Uani 1 d . . . .
H28 H 0.8439 0.5839 0.9744 0.069 Uiso 1 calc . . R .
C29 C 0.5366(8) 0.6865(10) 0.9554(6) 0.102(4) Uani 1 d . . . .
H29 H 0.4944 0.7434 0.9540 0.123 Uiso 1 calc . . R .
C30 C 0.6649(11) 0.5453(12) 1.0183(6) 0.165(6) Uani 1 d . . . .
H30A H 0.6631 0.5332 0.9827 0.248 Uiso 1 calc . . R .
H30B H 0.6514 0.4712 1.0303 0.248 Uiso 1 calc . . R .
H30C H 0.7275 0.5731 1.0481 0.248 Uiso 1 calc . . R .
C31 C 0.5866(10) 0.6597(13) 1.0564(6) 0.167(7) Uani 1 d . . . .
H31A H 0.5361 0.7174 1.0438 0.251 Uiso 1 calc . . R .
H31B H 0.6458 0.6929 1.0876 0.251 Uiso 1 calc . . R .
H31C H 0.5712 0.5891 1.0699 0.251 Uiso 1 calc . . R .
C32 C 0.8065(7) 0.3422(9) 0.7919(4) 0.079(3) Uani 1 d . . . .
H32 H 0.7642 0.2779 0.7769 0.095 Uiso 1 calc . . R .
C33 C 0.9356(8) 0.4529(11) 0.7980(5) 0.121(4) Uani 1 d . . . .
H33A H 0.9221 0.5028 0.8215 0.181 Uiso 1 calc . . R .
H33B H 0.9269 0.4981 0.7655 0.181 Uiso 1 calc . . R .
H33C H 1.0007 0.4250 0.8211 0.181 Uiso 1 calc . . R .
C34 C 0.8784(8) 0.2627(12) 0.7404(5) 0.144(5) Uani 1 d . . . .
H34A H 0.8308 0.2014 0.7292 0.215 Uiso 1 calc . . R .
H34B H 0.9412 0.2275 0.7618 0.215 Uiso 1 calc . . R .
H34C H 0.8689 0.3013 0.7061 0.215 Uiso 1 calc . . R .
O1S O 0.1449(17) 0.244(3) 0.8877(8) 0.401(15) Uani 1 d . . D U
N1S N 0.1787(11) 0.1585(11) 0.9661(5) 0.140(5) Uani 1 d . . D U
C1S C 0.2117(18) 0.188(2) 0.9328(12) 0.326(17) Uani 1 d . . D U
H1S H 0.2726 0.1701 0.9405 0.391 Uiso 1 calc . . R .
C2S C 0.0808(12) 0.182(2) 0.9421(11) 0.300(14) Uani 1 d . . D U
H2SA H 0.0509 0.2025 0.9017 0.450 Uiso 1 calc . . R .
H2SB H 0.0742 0.2473 0.9626 0.450 Uiso 1 calc . . R .
H2SC H 0.0504 0.1122 0.9456 0.450 Uiso 1 calc . . R .
C3S C 0.2352(14) 0.1240(16) 1.0255(7) 0.237(10) Uani 1 d . . D .
H3SA H 0.3000 0.1100 1.0361 0.356 Uiso 1 calc . . R .
H3SB H 0.2094 0.0520 1.0311 0.356 Uiso 1 calc . . R .
H3SC H 0.2344 0.1864 1.0494 0.356 Uiso 1 calc . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.933(5) . ?
Fe1 O5 1.964(4) . ?
Fe1 O11 2.026(4) . ?
Fe1 O12 1.975(4) 2_656 ?
Fe1 O12 2.202(4) . ?
Fe1 N3 2.143(6) . ?
Fe2 O3 1.949(5) . ?
Fe2 O8 1.921(5) . ?
Fe2 O11 2.265(5) 2_656 ?
Fe2 O11 1.959(4) . ?
Fe2 O12 2.026(5) . ?
Fe2 N2 2.157(6) . ?
Mn3 O5 2.256(5) . ?
Mn3 O6 1.920(5) 2_656 ?
Mn3 O7 1.873(5) . ?
Mn3 O9 2.197(6) . ?
Mn3 O12 1.871(4) . ?
Mn3 N4 2.071(6) . ?
Mn4 O1 1.874(5) . ?
Mn4 O3 2.279(5) 2_656 ?
Mn4 O4 1.905(5) . ?
Mn4 O10 2.167(7) . ?
Mn4 O11 1.865(4) . ?
Mn4 N1 2.079(6) . ?
O1 C1 1.325(8) . ?
O2 N1 1.376(7) . ?
O3 Mn4 2.279(5) 2_656 ?
O3 C8 1.352(8) . ?
O4 N2 1.381(7) . ?
O5 C15 1.364(8) . ?
O6 Mn3 1.920(5) 2_656 ?
O6 N3 1.397(7) . ?
O7 C22 1.332(9) . ?
O8 N4 1.362(7) . ?
O9 C32 1.203(10) . ?
O10 C29 1.111(12) . ?
O11 Fe2 2.265(5) 2_656 ?
O12 Fe1 1.975(4) 2_656 ?
N1 C7 1.292(8) . ?
N2 C14 1.288(9) . ?
N3 C21 1.278(8) . ?
N4 C28 1.307(8) . ?
N5 C29 1.399(13) . ?
N5 C30 1.390(13) . ?
N5 C31 1.418(13) . ?
N6 C32 1.319(10) . ?
N6 C33 1.476(12) . ?
N6 C34 1.441(12) . ?
C1 C2 1.402(10) . ?
C1 C6 1.418(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.353(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.410(11) . ?
C6 C7 1.453(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.363(9) . ?
C8 C13 1.416(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.401(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.346(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(10) . ?
C13 C14 1.441(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(9) . ?
C15 C20 1.400(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.358(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.394(9) . ?
C20 C21 1.458(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(10) . ?
C22 C27 1.409(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(10) . ?
C27 C28 1.438(10) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O1S C1S 1.292(18) . ?
N1S C1S 1.326(18) . ?
N1S C2S 1.404(9) . ?
N1S C3S 1.415(9) . ?
C1S H1S 0.9300 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O5 99.74(19) . . ?
O2 Fe1 O11 89.34(19) . . ?
O2 Fe1 O12 161.44(19) . . ?
O2 Fe1 O12 106.99(19) . 2_656 ?
O2 Fe1 N3 90.2(2) . . ?
O5 Fe1 O11 114.49(19) . . ?
O5 Fe1 O12 76.91(17) . . ?
O5 Fe1 O12 149.22(19) . 2_656 ?
O5 Fe1 N3 83.8(2) . . ?
O11 Fe1 O12 75.90(17) . . ?
O11 Fe1 N3 161.5(2) . . ?
O12 Fe1 O11 81.28(18) 2_656 . ?
O12 Fe1 O12 82.18(18) 2_656 . ?
O12 Fe1 N3 81.2(2) 2_656 . ?
N3 Fe1 O12 107.41(19) . . ?
O3 Fe2 O11 76.38(18) . 2_656 ?
O3 Fe2 O11 149.6(2) . . ?
O3 Fe2 O12 113.15(19) . . ?
O3 Fe2 N2 84.3(2) . . ?
O8 Fe2 O3 99.2(2) . . ?
O8 Fe2 O11 107.62(19) . . ?
O8 Fe2 O11 159.92(19) . 2_656 ?
O8 Fe2 O12 89.73(19) . . ?
O8 Fe2 N2 91.2(2) . . ?
O11 Fe2 O11 82.79(17) . 2_656 ?
O11 Fe2 O12 81.57(17) . . ?
O11 Fe2 N2 81.1(2) . . ?
O12 Fe2 O11 74.55(16) . 2_656 ?
O12 Fe2 N2 162.1(2) . . ?
N2 Fe2 O11 107.62(19) . 2_656 ?
O6 Mn3 O5 94.29(18) 2_656 . ?
O6 Mn3 O9 91.8(2) 2_656 . ?
O6 Mn3 N4 176.4(2) 2_656 . ?
O7 Mn3 O5 95.5(2) . . ?
O7 Mn3 O6 92.6(2) . 2_656 ?
O7 Mn3 O9 92.8(2) . . ?
O7 Mn3 N4 89.5(2) . . ?
O9 Mn3 O5 169.5(2) . . ?
O12 Mn3 O5 77.40(17) . . ?
O12 Mn3 O6 89.9(2) . 2_656 ?
O12 Mn3 O7 172.6(2) . . ?
O12 Mn3 O9 94.0(2) . . ?
O12 Mn3 N4 88.4(2) . . ?
N4 Mn3 O5 88.5(2) . . ?
N4 Mn3 O9 85.1(2) . . ?
O1 Mn4 O3 95.3(2) . 2_656 ?
O1 Mn4 O4 93.8(2) . . ?
O1 Mn4 O10 94.5(2) . . ?
O1 Mn4 N1 89.4(2) . . ?
O4 Mn4 O3 96.3(2) . 2_656 ?
O4 Mn4 O10 93.7(2) . . ?
O4 Mn4 N1 175.9(2) . . ?
O10 Mn4 O3 165.5(2) . 2_656 ?
O11 Mn4 O1 172.4(2) . . ?
O11 Mn4 O3 77.62(18) . 2_656 ?
O11 Mn4 O4 89.8(2) . . ?
O11 Mn4 O10 92.0(2) . . ?
O11 Mn4 N1 87.3(2) . . ?
N1 Mn4 O3 85.9(2) . 2_656 ?
N1 Mn4 O10 83.6(2) . . ?
C1 O1 Mn4 133.6(5) . . ?
N1 O2 Fe1 119.9(4) . . ?
Fe2 O3 Mn4 100.5(2) . 2_656 ?
C8 O3 Fe2 128.3(4) . . ?
C8 O3 Mn4 118.4(4) . 2_656 ?
N2 O4 Mn4 119.3(4) . . ?
Fe1 O5 Mn3 99.50(18) . . ?
C15 O5 Fe1 127.4(4) . . ?
C15 O5 Mn3 120.6(4) . . ?
N3 O6 Mn3 117.9(4) . 2_656 ?
C22 O7 Mn3 132.6(5) . . ?
N4 O8 Fe2 120.7(4) . . ?
C32 O9 Mn3 119.2(7) . . ?
C29 O10 Mn4 131.6(9) . . ?
Fe1 O11 Fe2 96.81(17) . 2_656 ?
Fe2 O11 Fe1 104.92(19) . . ?
Fe2 O11 Fe2 94.96(17) . 2_656 ?
Mn4 O11 Fe1 121.7(2) . . ?
Mn4 O11 Fe2 126.3(2) . . ?
Mn4 O11 Fe2 103.73(19) . 2_656 ?
Fe1 O12 Fe1 95.40(17) 2_656 . ?
Fe1 O12 Fe2 106.8(2) 2_656 . ?
Fe2 O12 Fe1 96.63(17) . . ?
Mn3 O12 Fe1 125.4(2) . 2_656 ?
Mn3 O12 Fe1 104.48(19) . . ?
Mn3 O12 Fe2 120.2(2) . . ?
O2 N1 Mn4 120.2(4) . . ?
C7 N1 Mn4 126.0(5) . . ?
C7 N1 O2 113.7(6) . . ?
O4 N2 Fe2 120.3(4) . . ?
C14 N2 Fe2 125.5(5) . . ?
C14 N2 O4 114.1(6) . . ?
O6 N3 Fe1 121.3(4) . . ?
C21 N3 Fe1 124.9(5) . . ?
C21 N3 O6 113.3(6) . . ?
O8 N4 Mn3 119.9(4) . . ?
C28 N4 Mn3 124.7(5) . . ?
C28 N4 O8 115.4(6) . . ?
C29 N5 C31 118.6(11) . . ?
C30 N5 C29 123.0(10) . . ?
C30 N5 C31 118.4(10) . . ?
C32 N6 C33 117.6(9) . . ?
C32 N6 C34 124.0(10) . . ?
C34 N6 C33 118.4(9) . . ?
O1 C1 C2 120.2(8) . . ?
O1 C1 C6 121.1(7) . . ?
C2 C1 C6 118.7(8) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(9) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(9) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(10) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 125.1(7) . . ?
C5 C6 C1 117.6(8) . . ?
C5 C6 C7 117.2(8) . . ?
N1 C7 C6 124.0(7) . . ?
N1 C7 H7 118.0 . . ?
C6 C7 H7 118.0 . . ?
O3 C8 C9 119.2(7) . . ?
O3 C8 C13 121.2(6) . . ?
C9 C8 C13 119.6(7) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(8) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(8) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(8) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C14 123.5(7) . . ?
C12 C13 C8 119.2(7) . . ?
C12 C13 C14 117.2(7) . . ?
N2 C14 C13 124.4(7) . . ?
N2 C14 H14 117.8 . . ?
C13 C14 H14 117.8 . . ?
O5 C15 C16 119.4(7) . . ?
O5 C15 C20 122.1(6) . . ?
C16 C15 C20 118.4(7) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(8) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(8) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(8) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(8) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C21 122.4(7) . . ?
C19 C20 C15 119.8(7) . . ?
C19 C20 C21 117.8(7) . . ?
N3 C21 C20 125.4(7) . . ?
N3 C21 H21 117.3 . . ?
C20 C21 H21 117.3 . . ?
O7 C22 C23 118.6(8) . . ?
O7 C22 C27 123.0(7) . . ?
C23 C22 C27 118.5(8) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(9) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(9) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(9) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(9) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C28 122.9(7) . . ?
C26 C27 C22 119.3(8) . . ?
C26 C27 C28 117.8(8) . . ?
N4 C28 C27 126.3(7) . . ?
N4 C28 H28 116.9 . . ?
C27 C28 H28 116.9 . . ?
O10 C29 N5 127.1(12) . . ?
O10 C29 H29 116.5 . . ?
N5 C29 H29 116.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O9 C32 N6 127.2(10) . . ?
O9 C32 H32 116.4 . . ?
N6 C32 H32 116.4 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1S N1S C2S 115.5(19) . . ?
C1S N1S C3S 125.7(18) . . ?
C2S N1S C3S 118.1(18) . . ?
O1S C1S N1S 108(2) . . ?
O1S C1S H1S 125.9 . . ?
N1S C1S H1S 125.9 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O2 N1 Mn4 -8.5(6) . . . . ?
Fe1 O2 N1 C7 173.3(5) . . . . ?
Fe1 O5 C15 C16 -151.0(5) . . . . ?
Fe1 O5 C15 C20 32.5(9) . . . . ?
Fe1 N3 C21 C20 -11.0(11) . . . . ?
Fe2 O3 C8 C9 144.9(5) . . . . ?
Fe2 O3 C8 C13 -34.1(9) . . . . ?
Fe2 O8 N4 Mn3 -4.8(6) . . . . ?
Fe2 O8 N4 C28 173.1(5) . . . . ?
Fe2 N2 C14 C13 2.3(10) . . . . ?
Mn3 O5 C15 C16 75.1(7) . . . . ?
Mn3 O5 C15 C20 -101.5(7) . . . . ?
Mn3 O6 N3 Fe1 -7.6(6) 2_656 . . . ?
Mn3 O6 N3 C21 165.2(5) 2_656 . . . ?
Mn3 O7 C22 C23 -168.0(6) . . . . ?
Mn3 O7 C22 C27 12.0(11) . . . . ?
Mn3 O9 C32 N6 -175.9(7) . . . . ?
Mn3 N4 C28 C27 -1.7(11) . . . . ?
Mn4 O1 C1 C2 -168.5(5) . . . . ?
Mn4 O1 C1 C6 10.5(11) . . . . ?
Mn4 O3 C8 C9 -81.3(7) 2_656 . . . ?
Mn4 O3 C8 C13 99.7(7) 2_656 . . . ?
Mn4 O4 N2 Fe2 5.4(6) . . . . ?
Mn4 O4 N2 C14 -172.9(5) . . . . ?
Mn4 O10 C29 N5 166.4(8) . . . . ?
Mn4 N1 C7 C6 1.9(10) . . . . ?
O1 Mn4 O4 N2 173.4(4) . . . . ?
O1 Mn4 O10 C29 7.8(11) . . . . ?
O1 Mn4 O11 Fe1 -75.8(17) . . . . ?
O1 Mn4 O11 Fe2 138.2(16) . . . . ?
O1 Mn4 O11 Fe2 31.4(17) . . . 2_656 ?
O1 Mn4 N1 O2 -175.2(5) . . . . ?
O1 Mn4 N1 C7 2.8(6) . . . . ?
O1 C1 C2 C3 -179.7(8) . . . . ?
O1 C1 C6 C5 177.6(7) . . . . ?
O1 C1 C6 C7 -2.8(12) . . . . ?
O2 Fe1 O5 Mn3 -170.31(19) . . . . ?
O2 Fe1 O5 C15 48.6(5) . . . . ?
O2 Fe1 O11 Fe2 160.9(2) . . . . ?
O2 Fe1 O11 Fe2 -102.05(18) . . . 2_656 ?
O2 Fe1 O11 Mn4 8.7(3) . . . . ?
O2 Fe1 O12 Fe1 -138.7(5) . . . 2_656 ?
O2 Fe1 O12 Fe2 -31.0(6) . . . . ?
O2 Fe1 O12 Mn3 92.6(6) . . . . ?
O2 Fe1 N3 O6 101.9(4) . . . . ?
O2 Fe1 N3 C21 -70.1(6) . . . . ?
O2 N1 C7 C6 179.9(6) . . . . ?
O3 Fe2 O8 N4 -104.8(5) . . . . ?
O3 Fe2 O11 Fe1 130.4(3) . . . . ?
O3 Fe2 O11 Fe2 32.0(4) . . . 2_656 ?
O3 Fe2 O11 Mn4 -79.1(5) . . . . ?
O3 Fe2 O12 Fe1 -61.8(3) . . . 2_656 ?
O3 Fe2 O12 Fe1 -159.55(18) . . . . ?
O3 Fe2 O12 Mn3 89.4(3) . . . . ?
O3 Fe2 N2 O4 158.8(5) . . . . ?
O3 Fe2 N2 C14 -23.1(6) . . . . ?
O3 Mn4 O1 C1 76.5(6) 2_656 . . . ?
O3 Mn4 O4 N2 -90.8(4) 2_656 . . . ?
O3 Mn4 O10 C29 -124.5(11) 2_656 . . . ?
O3 Mn4 O11 Fe1 -97.6(3) 2_656 . . . ?
O3 Mn4 O11 Fe2 116.4(3) 2_656 . . . ?
O3 Mn4 O11 Fe2 9.52(17) 2_656 . . 2_656 ?
O3 Mn4 N1 O2 89.4(5) 2_656 . . . ?
O3 Mn4 N1 C7 -92.6(6) 2_656 . . . ?
O3 C8 C9 C10 176.6(7) . . . . ?
O3 C8 C13 C12 -177.8(7) . . . . ?
O3 C8 C13 C14 -2.2(11) . . . . ?
O4 Mn4 O1 C1 173.2(6) . . . . ?
O4 Mn4 O10 C29 102.0(11) . . . . ?
O4 Mn4 O11 Fe1 165.8(3) . . . . ?
O4 Mn4 O11 Fe2 -87.0(2) . . . 2_656 ?
O4 Mn4 O11 Fe2 19.8(3) . . . . ?
O4 Mn4 N1 O2 -33(3) . . . . ?
O4 Mn4 N1 C7 145(3) . . . . ?
O4 N2 C14 C13 -179.6(6) . . . . ?
O5 Fe1 O2 N1 115.2(4) . . . . ?
O5 Fe1 O11 Fe2 60.5(2) . . . . ?
O5 Fe1 O11 Fe2 157.54(16) . . . 2_656 ?
O5 Fe1 O11 Mn4 -91.7(3) . . . . ?
O5 Fe1 O12 Fe1 139.7(2) . . . 2_656 ?
O5 Fe1 O12 Fe2 -112.6(2) . . . . ?
O5 Fe1 O12 Mn3 11.01(19) . . . . ?
O5 Fe1 N3 O6 -158.4(5) . . . . ?
O5 Fe1 N3 C21 29.7(6) . . . . ?
O5 Mn3 O7 C22 -100.9(6) . . . . ?
O5 Mn3 O9 C32 -133.3(10) . . . . ?
O5 Mn3 O12 Fe1 -9.56(17) . . . . ?
O5 Mn3 O12 Fe1 -117.2(3) . . . 2_656 ?
O5 Mn3 O12 Fe2 97.2(2) . . . . ?
O5 Mn3 N4 O8 -79.8(5) . . . . ?
O5 Mn3 N4 C28 102.5(6) . . . . ?
O5 C15 C16 C17 178.5(7) . . . . ?
O5 C15 C20 C19 -179.9(6) . . . . ?
O5 C15 C20 C21 3.0(11) . . . . ?
O6 Mn3 O5 Fe1 -78.4(2) 2_656 . . . ?
O6 Mn3 O5 C15 66.1(5) 2_656 . . . ?
O6 Mn3 O7 C22 164.5(6) 2_656 . . . ?
O6 Mn3 O9 C32 -7.8(7) 2_656 . . . ?
O6 Mn3 O12 Fe1 -22.8(3) 2_656 . . 2_656 ?
O6 Mn3 O12 Fe1 84.9(2) 2_656 . . . ?
O6 Mn3 O12 Fe2 -168.4(3) 2_656 . . . ?
O6 Mn3 N4 O8 60(4) 2_656 . . . ?
O6 Mn3 N4 C28 -117(3) 2_656 . . . ?
O6 N3 C21 C20 176.5(6) . . . . ?
O7 Mn3 O5 Fe1 -171.4(2) . . . . ?
O7 Mn3 O5 C15 -26.9(5) . . . . ?
O7 Mn3 O9 C32 84.8(7) . . . . ?
O7 Mn3 O12 Fe1 -24.9(18) . . . . ?
O7 Mn3 O12 Fe1 -132.5(16) . . . 2_656 ?
O7 Mn3 O12 Fe2 81.9(17) . . . . ?
O7 Mn3 N4 O8 -175.3(5) . . . . ?
O7 Mn3 N4 C28 7.0(6) . . . . ?
O7 C22 C23 C24 179.7(8) . . . . ?
O7 C22 C27 C26 -179.8(7) . . . . ?
O7 C22 C27 C28 -1.9(12) . . . . ?
O8 Fe2 O3 Mn4 169.0(2) . . . 2_656 ?
O8 Fe2 O3 C8 -51.2(6) . . . . ?
O8 Fe2 O11 Fe1 -78.8(2) . . . . ?
O8 Fe2 O11 Fe2 -177.24(17) . . . 2_656 ?
O8 Fe2 O11 Mn4 71.7(3) . . . . ?
O8 Fe2 O12 Fe1 100.54(19) . . . . ?
O8 Fe2 O12 Fe1 -161.8(2) . . . 2_656 ?
O8 Fe2 O12 Mn3 -10.5(3) . . . . ?
O8 Fe2 N2 O4 -102.0(5) . . . . ?
O8 Fe2 N2 C14 76.0(6) . . . . ?
O8 N4 C28 C27 -179.5(7) . . . . ?
O9 Mn3 O5 Fe1 46.8(11) . . . . ?
O9 Mn3 O5 C15 -168.6(10) . . . . ?
O9 Mn3 O7 C22 72.6(7) . . . . ?
O9 Mn3 O12 Fe1 176.7(2) . . . . ?
O9 Mn3 O12 Fe1 69.1(3) . . . 2_656 ?
O9 Mn3 O12 Fe2 -76.6(3) . . . . ?
O9 Mn3 N4 O8 91.8(5) . . . . ?
O9 Mn3 N4 C28 -85.9(6) . . . . ?
O10 Mn4 O1 C1 -92.8(6) . . . . ?
O10 Mn4 O4 N2 78.7(5) . . . . ?
O10 Mn4 O11 Fe1 72.2(3) . . . . ?
O10 Mn4 O11 Fe2 -73.8(3) . . . . ?
O10 Mn4 O11 Fe2 179.3(2) . . . 2_656 ?
O10 Mn4 N1 O2 -80.7(5) . . . . ?
O10 Mn4 N1 C7 97.3(6) . . . . ?
O11 Fe1 O2 N1 0.4(4) . . . . ?
O11 Fe1 O5 Mn3 -76.6(2) . . . . ?
O11 Fe1 O5 C15 142.4(5) . . . . ?
O11 Fe1 O12 Fe1 -100.5(2) . . . 2_656 ?
O11 Fe1 O12 Fe2 7.23(16) . . . . ?
O11 Fe1 O12 Mn3 130.8(2) . . . . ?
O11 Fe1 N3 O6 13.4(9) . . . . ?
O11 Fe1 N3 C21 -158.5(6) . . . . ?
O11 Fe2 O3 Mn4 -39.1(4) . . . 2_656 ?
O11 Fe2 O3 Mn4 9.04(16) 2_656 . . 2_656 ?
O11 Fe2 O3 C8 100.7(6) . . . . ?
O11 Fe2 O3 C8 148.8(6) 2_656 . . . ?
O11 Fe2 O8 N4 -29.4(9) 2_656 . . . ?
O11 Fe2 O8 N4 89.7(5) . . . . ?
O11 Fe2 O11 Fe1 83.56(18) 2_656 . . . ?
O11 Fe2 O11 Fe2 -14.9(2) 2_656 . . 2_656 ?
O11 Fe2 O11 Mn4 -125.9(2) 2_656 . . . ?
O11 Fe2 O12 Fe1 90.4(2) . . . 2_656 ?
O11 Fe2 O12 Fe1 5.59(17) 2_656 . . 2_656 ?
O11 Fe2 O12 Fe1 -92.12(17) 2_656 . . . ?
O11 Fe2 O12 Fe1 -7.33(16) . . . . ?
O11 Fe2 O12 Mn3 156.8(3) 2_656 . . . ?
O11 Fe2 O12 Mn3 -118.4(3) . . . . ?
O11 Fe2 N2 O4 5.6(4) . . . . ?
O11 Fe2 N2 O4 85.1(4) 2_656 . . . ?
O11 Fe2 N2 C14 -176.3(6) . . . . ?
O11 Fe2 N2 C14 -96.9(6) 2_656 . . . ?
O11 Mn4 O1 C1 55(2) . . . . ?
O11 Mn4 O4 N2 -13.3(4) . . . . ?
O11 Mn4 O10 C29 -168.1(11) . . . . ?
O11 Mn4 N1 O2 11.7(5) . . . . ?
O11 Mn4 N1 C7 -170.4(6) . . . . ?
O12 Fe1 O2 N1 -80.2(5) 2_656 . . . ?
O12 Fe1 O2 N1 37.4(8) . . . . ?
O12 Fe1 O5 Mn3 -8.95(16) . . . . ?
O12 Fe1 O5 Mn3 39.5(4) 2_656 . . . ?
O12 Fe1 O5 C15 -150.0(5) . . . . ?
O12 Fe1 O5 C15 -101.5(6) 2_656 . . . ?
O12 Fe1 O11 Fe2 89.32(16) . . . 2_656 ?
O12 Fe1 O11 Fe2 -91.8(2) 2_656 . . . ?
O12 Fe1 O11 Fe2 5.25(16) 2_656 . . 2_656 ?
O12 Fe1 O11 Fe2 -7.69(17) . . . . ?
O12 Fe1 O11 Mn4 -159.9(3) . . . . ?
O12 Fe1 O11 Mn4 116.0(3) 2_656 . . . ?
O12 Fe1 O12 Fe1 -17.5(3) 2_656 . . 2_656 ?
O12 Fe1 O12 Fe2 90.14(15) 2_656 . . . ?
O12 Fe1 O12 Mn3 -146.25(13) 2_656 . . . ?
O12 Fe1 N3 O6 -84.2(4) . . . . ?
O12 Fe1 N3 O6 -5.3(4) 2_656 . . . ?
O12 Fe1 N3 C21 -177.2(6) 2_656 . . . ?
O12 Fe1 N3 C21 103.9(6) . . . . ?
O12 Fe2 O3 Mn4 75.4(2) . . . 2_656 ?
O12 Fe2 O3 C8 -144.8(5) . . . . ?
O12 Fe2 O8 N4 8.6(5) . . . . ?
O12 Fe2 O11 Fe1 8.20(18) . . . . ?
O12 Fe2 O11 Fe2 -90.22(17) . . . 2_656 ?
O12 Fe2 O11 Mn4 158.7(3) . . . . ?
O12 Fe2 N2 O4 -9.1(9) . . . . ?
O12 Fe2 N2 C14 168.9(6) . . . . ?
O12 Mn3 O5 Fe1 10.53(19) . . . . ?
O12 Mn3 O5 C15 155.1(5) . . . . ?
O12 Mn3 O7 C22 -85.9(19) . . . . ?
O12 Mn3 O9 C32 -97.9(7) . . . . ?
O12 Mn3 N4 O8 -2.4(5) . . . . ?
O12 Mn3 N4 C28 179.9(6) . . . . ?
N1 Mn4 O1 C1 -9.3(6) . . . . ?
N1 Mn4 O4 N2 32(3) . . . . ?
N1 Mn4 O10 C29 -81.1(11) . . . . ?
N1 Mn4 O11 Fe1 -11.2(3) . . . . ?
N1 Mn4 O11 Fe2 95.9(2) . . . 2_656 ?
N1 Mn4 O11 Fe2 -157.3(3) . . . . ?
N2 Fe2 O3 Mn4 -100.7(2) . . . 2_656 ?
N2 Fe2 O3 C8 39.2(6) . . . . ?
N2 Fe2 O8 N4 170.7(5) . . . . ?
N2 Fe2 O11 Fe1 -167.3(2) . . . . ?
N2 Fe2 O11 Fe2 94.3(2) . . . 2_656 ?
N2 Fe2 O11 Mn4 -16.7(3) . . . . ?
N2 Fe2 O12 Fe1 7.4(7) . . . . ?
N2 Fe2 O12 Fe1 105.1(6) . . . 2_656 ?
N2 Fe2 O12 Mn3 -103.6(6) . . . . ?
N3 Fe1 O2 N1 -161.0(5) . . . . ?
N3 Fe1 O5 Mn3 100.6(2) . . . . ?
N3 Fe1 O5 C15 -40.5(5) . . . . ?
N3 Fe1 O11 Fe2 -13.4(7) . . . 2_656 ?
N3 Fe1 O11 Fe2 -110.5(6) . . . . ?
N3 Fe1 O11 Mn4 97.3(6) . . . . ?
N3 Fe1 O12 Fe1 60.6(2) . . . 2_656 ?
N3 Fe1 O12 Fe2 168.29(19) . . . . ?
N3 Fe1 O12 Mn3 -68.1(2) . . . . ?
N4 Mn3 O5 Fe1 99.3(2) . . . . ?
N4 Mn3 O5 C15 -116.2(5) . . . . ?
N4 Mn3 O7 C22 -12.5(7) . . . . ?
N4 Mn3 O9 C32 174.0(7) . . . . ?
N4 Mn3 O12 Fe1 154.0(3) . . . 2_656 ?
N4 Mn3 O12 Fe1 -98.3(2) . . . . ?
N4 Mn3 O12 Fe2 8.4(3) . . . . ?
C1 C2 C3 C4 1.3(15) . . . . ?
C1 C6 C7 N1 -3.0(12) . . . . ?
C2 C1 C6 C5 -3.3(11) . . . . ?
C2 C1 C6 C7 176.3(7) . . . . ?
C2 C3 C4 C5 -1.6(17) . . . . ?
C3 C4 C5 C6 -0.7(17) . . . . ?
C4 C5 C6 C1 3.1(14) . . . . ?
C4 C5 C6 C7 -176.5(9) . . . . ?
C5 C6 C7 N1 176.6(8) . . . . ?
C6 C1 C2 C3 1.2(12) . . . . ?
C8 C9 C10 C11 2.4(12) . . . . ?
C8 C13 C14 N2 16.9(11) . . . . ?
C9 C8 C13 C12 3.3(11) . . . . ?
C9 C8 C13 C14 178.9(7) . . . . ?
C9 C10 C11 C12 1.0(13) . . . . ?
C10 C11 C12 C13 -2.2(12) . . . . ?
C11 C12 C13 C8 0.0(11) . . . . ?
C11 C12 C13 C14 -175.8(7) . . . . ?
C12 C13 C14 N2 -167.5(7) . . . . ?
C13 C8 C9 C10 -4.5(11) . . . . ?
C15 C16 C17 C18 3.4(13) . . . . ?
C15 C20 C21 N3 -12.5(12) . . . . ?
C16 C15 C20 C19 3.5(11) . . . . ?
C16 C15 C20 C21 -173.6(7) . . . . ?
C16 C17 C18 C19 -0.6(14) . . . . ?
C17 C18 C19 C20 -0.7(13) . . . . ?
C18 C19 C20 C15 -0.8(11) . . . . ?
C18 C19 C20 C21 176.5(7) . . . . ?
C19 C20 C21 N3 170.3(7) . . . . ?
C20 C15 C16 C17 -4.8(11) . . . . ?
C22 C23 C24 C25 -0.7(15) . . . . ?
C22 C27 C28 N4 -2.6(13) . . . . ?
C23 C22 C27 C26 0.2(12) . . . . ?
C23 C22 C27 C28 178.1(8) . . . . ?
C23 C24 C25 C26 1.9(16) . . . . ?
C24 C25 C26 C27 -2.0(15) . . . . ?
C25 C26 C27 C22 1.0(13) . . . . ?
C25 C26 C27 C28 -177.0(8) . . . . ?
C26 C27 C28 N4 175.2(7) . . . . ?
C27 C22 C23 C24 -0.3(13) . . . . ?
C30 N5 C29 O10 2(2) . . . . ?
C31 N5 C29 O10 -178.1(13) . . . . ?
C33 N6 C32 O9 -2.0(15) . . . . ?
C34 N6 C32 O9 177.6(10) . . . . ?
C2S N1S C1S O1S 7(4) . . . . ?
C3S N1S C1S O1S -163(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
