# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1454969'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H52 Fe N7 O2 S6'
_chemical_formula_weight         935.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.823(2)
_cell_length_b                   20.388(4)
_cell_length_c                   24.414(5)
_cell_angle_alpha                83.518(4)
_cell_angle_beta                 82.033(4)
_cell_angle_gamma                78.424(4)
_cell_volume                     5206(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5515
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      23.35

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1964
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35213
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.85
_diffrn_reflns_theta_max         27.39
_reflns_number_total             23223
_reflns_number_gt                10220
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 0.251 0.910 260 46 ' '
2 0.015 0.749 0.090 260 46 ' '
3 0.321 0.170 0.304 127 22 ' '
4 0.679 0.830 0.696 127 22 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0956P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23223
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1968
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6568(7) 0.5966(4) 0.6246(2) 0.173(3) Uani 1 1 d . . .
H1A H 0.6685 0.6418 0.6133 0.259 Uiso 1 1 calc R . .
H1B H 0.6244 0.5932 0.6633 0.259 Uiso 1 1 calc R . .
H1C H 0.5975 0.5852 0.6031 0.259 Uiso 1 1 calc R . .
C2 C 1.0780(6) 0.6872(4) 0.5053(3) 0.149(3) Uani 1 1 d . . .
H2A H 1.1526 0.6543 0.4959 0.223 Uiso 1 1 calc R . .
H2B H 1.1015 0.7236 0.5207 0.223 Uiso 1 1 calc R . .
H2C H 1.0379 0.7041 0.4725 0.223 Uiso 1 1 calc R . .
C3 C 0.8372(4) 0.5556(2) 0.54189(17) 0.0754(12) Uani 1 1 d . . .
C4 C 0.9095(4) 0.5998(2) 0.51704(16) 0.0687(11) Uani 1 1 d . . .
C5 C 0.8395(4) 0.5466(2) 0.43638(17) 0.0723(11) Uani 1 1 d . . .
C6 C 0.8192(4) 0.5320(2) 0.38703(16) 0.0716(11) Uani 1 1 d . . .
C7 C 0.7425(4) 0.4809(2) 0.30745(15) 0.0643(10) Uani 1 1 d . . .
C8 C 0.8151(4) 0.5274(2) 0.28176(16) 0.0647(10) Uani 1 1 d . . .
C9 C 0.6840(4) 0.44516(19) 0.27665(15) 0.0607(10) Uani 1 1 d . . .
H9 H 0.6345 0.4148 0.2944 0.073 Uiso 1 1 calc R . .
C10 C 0.8348(4) 0.5381(2) 0.22347(15) 0.0626(10) Uani 1 1 d . . .
H10 H 0.8845 0.5684 0.2060 0.075 Uiso 1 1 calc R . .
C11 C 0.7005(4) 0.45521(19) 0.21954(16) 0.0581(10) Uani 1 1 d . . .
C12 C 0.7770(4) 0.50143(19) 0.19271(15) 0.0562(9) Uani 1 1 d . . .
C13 C 0.8479(4) 0.5470(2) 0.09921(16) 0.0616(10) Uani 1 1 d . . .
C14 C 0.8317(4) 0.5394(2) 0.04050(16) 0.0596(10) Uani 1 1 d . . .
C15 C 0.8869(4) 0.5757(2) -0.00452(16) 0.0693(11) Uani 1 1 d . . .
H15 H 0.9357 0.6065 0.0011 0.083 Uiso 1 1 calc R . .
C16 C 0.8694(4) 0.5661(2) -0.05718(18) 0.0809(13) Uani 1 1 d . . .
H16 H 0.9046 0.5907 -0.0877 0.097 Uiso 1 1 calc R . .
C17 C 0.7992(5) 0.5197(3) -0.06411(18) 0.0861(14) Uani 1 1 d . . .
H17 H 0.7883 0.5113 -0.0996 0.103 Uiso 1 1 calc R . .
C18 C 0.7437(4) 0.4848(2) -0.01745(18) 0.0806(13) Uani 1 1 d . . .
H18 H 0.6945 0.4540 -0.0225 0.097 Uiso 1 1 calc R . .
C19 C 0.5752(4) 0.3775(2) 0.19572(17) 0.0696(11) Uani 1 1 d . . .
C20 C 0.5303(4) 0.3586(2) 0.14606(18) 0.0677(11) Uani 1 1 d . . .
C21 C 0.4467(5) 0.3142(2) 0.1495(2) 0.0880(14) Uani 1 1 d . . .
H21 H 0.4182 0.2944 0.1839 0.106 Uiso 1 1 calc R . .
C22 C 0.4057(5) 0.2996(3) 0.1018(2) 0.0943(15) Uani 1 1 d . . .
H22 H 0.3500 0.2699 0.1036 0.113 Uiso 1 1 calc R . .
C23 C 0.4493(5) 0.3298(3) 0.0521(2) 0.0935(15) Uani 1 1 d . . .
H23 H 0.4225 0.3216 0.0193 0.112 Uiso 1 1 calc R . .
C24 C 0.5347(4) 0.3734(2) 0.05097(19) 0.0789(12) Uani 1 1 d . . .
H24 H 0.5659 0.3926 0.0168 0.095 Uiso 1 1 calc R . .
C25 C 0.8312(4) 0.3761(2) 0.09684(17) 0.0678(11) Uani 1 1 d . . .
C26 C 0.5393(4) 0.5251(2) 0.10006(15) 0.0638(10) Uani 1 1 d . . .
C27 C 0.5844(10) 0.8955(5) -0.1085(3) 0.233(5) Uani 1 1 d . . .
H27A H 0.6246 0.9143 -0.0829 0.350 Uiso 1 1 calc R . .
H27B H 0.6408 0.8889 -0.1422 0.350 Uiso 1 1 calc R . .
H27C H 0.5648 0.8531 -0.0923 0.350 Uiso 1 1 calc R . .
C28 C 0.2148(10) 1.1158(5) -0.1018(3) 0.222 Uani 1 1 d D . .
H28A H 0.1444 1.1488 -0.0879 0.333 Uiso 1 1 calc R . .
H28B H 0.2480 1.1315 -0.1384 0.333 Uiso 1 1 calc R . .
H28C H 0.2800 1.1087 -0.0777 0.333 Uiso 1 1 calc R . .
C29 C 0.3626(6) 0.9638(3) -0.0565(2) 0.118 Uani 1 1 d . . .
C30 C 0.2529(7) 1.0064(3) -0.0497(2) 0.125 Uani 1 1 d . . .
C31 C 0.2971(6) 0.9557(3) 0.0488(2) 0.1020(17) Uani 1 1 d . . .
C32 C 0.2924(6) 0.9418(3) 0.1037(2) 0.1041(17) Uani 1 1 d . . .
C33 C 0.3648(4) 0.9072(2) 0.20221(17) 0.0740(12) Uani 1 1 d . . .
C34 C 0.2535(4) 0.9558(2) 0.20945(17) 0.0798(13) Uani 1 1 d . . .
C35 C 0.4322(4) 0.8818(2) 0.24605(17) 0.0695(11) Uani 1 1 d . . .
H35 H 0.5058 0.8495 0.2409 0.083 Uiso 1 1 calc R . .
C36 C 0.2118(4) 0.9806(2) 0.26081(18) 0.0783(13) Uani 1 1 d . . .
H36 H 0.1394 1.0137 0.2654 0.094 Uiso 1 1 calc R . .
C37 C 0.3899(4) 0.90439(19) 0.29817(16) 0.0600(10) Uani 1 1 d . . .
C38 C 0.2802(4) 0.9551(2) 0.30538(16) 0.0630(10) Uani 1 1 d . . .
C39 C 0.5442(4) 0.8309(2) 0.35321(17) 0.0628(10) Uani 1 1 d . . .
C40 C 0.5838(4) 0.8271(2) 0.41014(18) 0.0645(10) Uani 1 1 d . . .
C41 C 0.6827(4) 0.7802(2) 0.4275(2) 0.0897(15) Uani 1 1 d . . .
H41 H 0.7274 0.7486 0.4039 0.108 Uiso 1 1 calc R . .
C42 C 0.7163(5) 0.7798(3) 0.4801(3) 0.1114(19) Uani 1 1 d . . .
H42 H 0.7822 0.7472 0.4925 0.134 Uiso 1 1 calc R . .
C43 C 0.6529(5) 0.8271(3) 0.5133(2) 0.0978(16) Uani 1 1 d . . .
H43 H 0.6759 0.8284 0.5484 0.117 Uiso 1 1 calc R . .
C44 C 0.5526(4) 0.8737(2) 0.49428(18) 0.0790(13) Uani 1 1 d . . .
H44 H 0.5089 0.9064 0.5172 0.095 Uiso 1 1 calc R . .
C45 C 0.1569(4) 1.0224(2) 0.37754(17) 0.0709(11) Uani 1 1 d . . .
C46 C 0.1575(4) 1.0303(2) 0.43747(17) 0.0666(11) Uani 1 1 d . . .
C47 C 0.0660(4) 1.0744(2) 0.4671(2) 0.0813(13) Uani 1 1 d . . .
H47 H 0.0019 1.1024 0.4492 0.098 Uiso 1 1 calc R . .
C48 C 0.0690(4) 1.0773(3) 0.5230(2) 0.0889(14) Uani 1 1 d . . .
H48 H 0.0084 1.1074 0.5431 0.107 Uiso 1 1 calc R . .
C49 C 0.1644(4) 1.0342(3) 0.54832(19) 0.0857(14) Uani 1 1 d . . .
H49 H 0.1679 1.0342 0.5862 0.103 Uiso 1 1 calc R . .
C50 C 0.2536(4) 0.9915(2) 0.51730(17) 0.0742(12) Uani 1 1 d . . .
H50 H 0.3179 0.9632 0.5348 0.089 Uiso 1 1 calc R . .
C51 C 0.4728(4) 1.0024(2) 0.39349(16) 0.0673(11) Uani 1 1 d . . .
C52 C 0.2756(4) 0.8584(2) 0.43846(18) 0.0696(11) Uani 1 1 d . . .
C53 C 0.8762(4) 0.0915(2) 0.24995(18) 0.0777(12) Uani 1 1 d . . .
H53A H 0.9400 0.0782 0.2192 0.093 Uiso 1 1 calc R . .
H53B H 0.9170 0.0806 0.2836 0.093 Uiso 1 1 calc R . .
C54 C 0.7764(5) 0.0500(2) 0.2533(2) 0.0880(14) Uani 1 1 d . . .
H54A H 0.7349 0.0596 0.2197 0.106 Uiso 1 1 calc R . .
H54B H 0.7127 0.0614 0.2845 0.106 Uiso 1 1 calc R . .
C55 C 0.8344(6) -0.0246(3) 0.2602(2) 0.1051(17) Uani 1 1 d . . .
H55A H 0.8950 -0.0362 0.2280 0.126 Uiso 1 1 calc R . .
H55B H 0.8801 -0.0335 0.2925 0.126 Uiso 1 1 calc R . .
C56 C 0.7367(7) -0.0676(3) 0.2667(3) 0.138(2) Uani 1 1 d . . .
H56A H 0.6815 -0.0594 0.3006 0.207 Uiso 1 1 calc R . .
H56B H 0.7776 -0.1140 0.2680 0.207 Uiso 1 1 calc R . .
H56C H 0.6880 -0.0571 0.2358 0.207 Uiso 1 1 calc R . .
C57 C 0.7675(4) 0.1886(2) 0.18961(18) 0.0803(13) Uani 1 1 d . . .
H57A H 0.6889 0.1714 0.1946 0.096 Uiso 1 1 calc R . .
H57B H 0.7452 0.2373 0.1854 0.096 Uiso 1 1 calc R . .
C58 C 0.8451(5) 0.1648(3) 0.13588(19) 0.0881(14) Uani 1 1 d . . .
H58A H 0.9241 0.1815 0.1301 0.106 Uiso 1 1 calc R . .
H58B H 0.8654 0.1161 0.1387 0.106 Uiso 1 1 calc R . .
C59 C 0.7709(6) 0.1898(3) 0.0874(2) 0.1026(17) Uani 1 1 d . . .
H59A H 0.7488 0.2385 0.0853 0.123 Uiso 1 1 calc R . .
H59B H 0.6926 0.1724 0.0931 0.123 Uiso 1 1 calc R . .
C60 C 0.8479(7) 0.1679(4) 0.0320(2) 0.151(3) Uani 1 1 d . . .
H60A H 0.9150 0.1931 0.0220 0.226 Uiso 1 1 calc R . .
H60B H 0.7929 0.1762 0.0033 0.226 Uiso 1 1 calc R . .
H60C H 0.8837 0.1208 0.0363 0.226 Uiso 1 1 calc R . .
C61 C 0.7350(4) 0.1916(2) 0.29055(18) 0.0843(13) Uani 1 1 d . . .
H61A H 0.7082 0.2399 0.2843 0.101 Uiso 1 1 calc R . .
H61B H 0.6612 0.1714 0.2904 0.101 Uiso 1 1 calc R . .
C62 C 0.7801(6) 0.1755(3) 0.3477(2) 0.1105(18) Uani 1 1 d . . .
H62A H 0.8040 0.1272 0.3550 0.133 Uiso 1 1 calc R . .
H62B H 0.8548 0.1948 0.3482 0.133 Uiso 1 1 calc R . .
C63 C 0.6793(7) 0.2023(4) 0.3928(2) 0.136(2) Uani 1 1 d . . .
H63A H 0.6070 0.1808 0.3930 0.163 Uiso 1 1 calc R . .
H63B H 0.7123 0.1891 0.4282 0.163 Uiso 1 1 calc R . .
C64 C 0.6362(12) 0.2719(5) 0.3889(3) 0.258(7) Uani 1 1 d . . .
H64A H 0.7068 0.2942 0.3772 0.387 Uiso 1 1 calc R . .
H64B H 0.5960 0.2854 0.4245 0.387 Uiso 1 1 calc R . .
H64C H 0.5761 0.2839 0.3623 0.387 Uiso 1 1 calc R . .
C65 C 0.9491(5) 0.1992(3) 0.2395(2) 0.0882(14) Uani 1 1 d . . .
H65A H 0.9906 0.1823 0.2724 0.106 Uiso 1 1 calc R . .
H65B H 1.0075 0.1837 0.2077 0.106 Uiso 1 1 calc R . .
C66 C 0.9283(6) 0.2746(3) 0.2350(3) 0.124(2) Uani 1 1 d D . .
H66A H 0.8697 0.2904 0.2666 0.148 Uiso 1 1 calc R . .
H66B H 0.8881 0.2917 0.2018 0.148 Uiso 1 1 calc R . .
C67 C 1.0496(8) 0.3047(6) 0.2327(4) 0.203 Uani 1 1 d DU . .
H67A H 1.1242 0.2703 0.2245 0.243 Uiso 1 1 calc R . .
H67B H 1.0497 0.3408 0.2033 0.243 Uiso 1 1 calc R . .
C68 C 1.0547(14) 0.3301(6) 0.2851(5) 0.315 Uani 1 1 d DU . .
H68A H 1.0977 0.2949 0.3091 0.472 Uiso 1 1 calc R . .
H68B H 0.9699 0.3454 0.3022 0.472 Uiso 1 1 calc R . .
H68C H 1.0997 0.3668 0.2789 0.472 Uiso 1 1 calc R . .
C69 C 0.3902(6) 0.6207(3) 0.3421(2) 0.1059(17) Uani 1 1 d . . .
H69A H 0.3088 0.6125 0.3606 0.127 Uiso 1 1 calc R . .
H69B H 0.4440 0.5773 0.3364 0.127 Uiso 1 1 calc R . .
C70 C 0.4479(6) 0.6543(3) 0.3801(2) 0.104 Uani 1 1 d . . .
H70A H 0.4012 0.6998 0.3834 0.125 Uiso 1 1 calc R . .
H70B H 0.5350 0.6565 0.3654 0.125 Uiso 1 1 calc R . .
C71 C 0.4446(6) 0.6148(3) 0.4374(2) 0.121(2) Uani 1 1 d . . .
H71A H 0.3582 0.6087 0.4499 0.146 Uiso 1 1 calc R . .
H71B H 0.4973 0.5706 0.4340 0.146 Uiso 1 1 calc R . .
C72 C 0.4882(8) 0.6473(4) 0.4784(3) 0.173(3) Uani 1 1 d . . .
H72A H 0.5780 0.6320 0.4788 0.259 Uiso 1 1 calc R . .
H72B H 0.4449 0.6365 0.5144 0.259 Uiso 1 1 calc R . .
H72C H 0.4708 0.6951 0.4695 0.259 Uiso 1 1 calc R . .
C73 C 0.2945(5) 0.7281(2) 0.2898(2) 0.0955(15) Uani 1 1 d . . .
H73A H 0.3481 0.7543 0.3029 0.115 Uiso 1 1 calc R . .
H73B H 0.2777 0.7473 0.2527 0.115 Uiso 1 1 calc R . .
C74 C 0.1716(6) 0.7363(3) 0.3264(2) 0.1137(18) Uani 1 1 d . . .
H74A H 0.1881 0.7226 0.3645 0.136 Uiso 1 1 calc R . .
H74B H 0.1203 0.7066 0.3162 0.136 Uiso 1 1 calc R . .
C75 C 0.0974(6) 0.8072(3) 0.3232(3) 0.121(2) Uani 1 1 d . . .
H75A H 0.1470 0.8365 0.3351 0.145 Uiso 1 1 calc R . .
H75B H 0.0845 0.8216 0.2848 0.145 Uiso 1 1 calc R . .
C76 C -0.0240(8) 0.8148(4) 0.3565(3) 0.157(3) Uani 1 1 d . . .
H76A H -0.0740 0.7861 0.3449 0.235 Uiso 1 1 calc R . .
H76B H -0.0671 0.8607 0.3520 0.235 Uiso 1 1 calc R . .
H76C H -0.0120 0.8026 0.3948 0.235 Uiso 1 1 calc R . .
C77 C 0.2903(6) 0.6197(3) 0.2569(3) 0.1161(19) Uani 1 1 d . . .
H77A H 0.2092 0.6206 0.2798 0.139 Uiso 1 1 calc R . .
H77B H 0.2730 0.6451 0.2219 0.139 Uiso 1 1 calc R . .
C78 C 0.3411(6) 0.5497(3) 0.2454(2) 0.127(2) Uani 1 1 d D . .
H78A H 0.3606 0.5218 0.2791 0.152 Uiso 1 1 calc R . .
H78B H 0.4171 0.5463 0.2189 0.152 Uiso 1 1 calc R . .
C79 C 0.2265(8) 0.5285(5) 0.2199(4) 0.189 Uani 1 1 d DU . .
H79A H 0.1463 0.5513 0.2379 0.227 Uiso 1 1 calc R . .
H79B H 0.2310 0.5437 0.1807 0.227 Uiso 1 1 calc R . .
C80 C 0.2282(13) 0.4589(5) 0.2261(5) 0.286 Uani 1 1 d DU . .
H80A H 0.3084 0.4357 0.2096 0.429 Uiso 1 1 calc R . .
H80B H 0.1611 0.4494 0.2081 0.429 Uiso 1 1 calc R . .
H80C H 0.2162 0.4440 0.2649 0.429 Uiso 1 1 calc R . .
C81 C 0.4962(6) 0.6620(3) 0.2528(2) 0.1066(17) Uani 1 1 d . . .
H81A H 0.5364 0.6901 0.2714 0.128 Uiso 1 1 calc R . .
H81B H 0.5487 0.6174 0.2541 0.128 Uiso 1 1 calc R . .
C82 C 0.4963(6) 0.6890(3) 0.1933(2) 0.1085(18) Uani 1 1 d . . .
H82A H 0.4408 0.7327 0.1908 0.130 Uiso 1 1 calc R . .
H82B H 0.4634 0.6592 0.1731 0.130 Uiso 1 1 calc R . .
C83 C 0.6293(7) 0.6956(4) 0.1668(3) 0.163(3) Uani 1 1 d . . .
H83A H 0.6866 0.6529 0.1725 0.196 Uiso 1 1 calc R . .
H83B H 0.6588 0.7288 0.1846 0.196 Uiso 1 1 calc R . .
C84 C 0.6322(9) 0.7166(4) 0.1039(3) 0.204(4) Uani 1 1 d . . .
H84A H 0.5568 0.7087 0.0913 0.305 Uiso 1 1 calc R . .
H84B H 0.7056 0.6908 0.0844 0.305 Uiso 1 1 calc R . .
H84C H 0.6358 0.7635 0.0971 0.305 Uiso 1 1 calc R . .
Fe1 Fe 0.36985(5) 0.93077(3) 0.40900(2) 0.05792(17) Uani 1 1 d . . .
Fe2 Fe 0.68812(5) 0.45202(3) 0.10643(2) 0.05749(17) Uani 1 1 d . . .
N1 N 0.6464(3) 0.42512(15) 0.18242(12) 0.0562(8) Uani 1 1 d . . .
N2 N 0.7834(3) 0.50609(15) 0.13453(12) 0.0569(8) Uani 1 1 d . . .
N3 N 0.5733(3) 0.38857(15) 0.09683(13) 0.0614(8) Uani 1 1 d . . .
N4 N 0.7596(3) 0.49466(16) 0.03399(12) 0.0595(8) Uani 1 1 d . . .
N5 N 0.4485(3) 0.88411(16) 0.34666(12) 0.0596(8) Uani 1 1 d . . .
N6 N 0.2518(3) 0.97507(16) 0.35969(12) 0.0595(8) Uani 1 1 d . . .
N7 N 0.5163(3) 0.87333(16) 0.44383(13) 0.0616(8) Uani 1 1 d . . .
N8 N 0.2521(3) 0.98879(16) 0.46232(13) 0.0618(8) Uani 1 1 d . . .
N9 N 0.8329(3) 0.16777(18) 0.24243(14) 0.0735(10) Uani 1 1 d . . .
N10 N 0.3691(4) 0.65723(19) 0.28524(16) 0.0846(11) Uani 1 1 d . . .
N11 N 0.5308(4) 1.0448(2) 0.38442(17) 0.0895(12) Uani 1 1 d . . .
N12 N 0.2229(4) 0.8158(2) 0.4558(2) 0.1003(14) Uani 1 1 d . . .
N13 N 0.9143(4) 0.3319(2) 0.09113(18) 0.0934(13) Uani 1 1 d . . .
N14 N 0.4553(4) 0.5682(2) 0.09385(16) 0.0885(12) Uani 1 1 d . . .
O1 O 0.5454(3) 0.35060(17) 0.24337(13) 0.0966(10) Uani 1 1 d . . .
O2 O 0.9143(3) 0.58551(16) 0.11020(11) 0.0827(9) Uani 1 1 d . . .
O3 O 0.5950(3) 0.79046(15) 0.32000(13) 0.0859(9) Uani 1 1 d . . .
O4 O 0.0736(3) 1.05817(18) 0.35119(13) 0.1069(12) Uani 1 1 d . . .
S1 S 0.80231(14) 0.54147(8) 0.61402(5) 0.0981(4) Uani 1 1 d . . .
S2 S 0.97291(16) 0.65044(8) 0.55370(6) 0.1049(5) Uani 1 1 d . . .
S3 S 0.77427(13) 0.50973(6) 0.50016(5) 0.0834(4) Uani 1 1 d . . .
S4 S 0.93253(13) 0.60640(6) 0.44394(4) 0.0803(3) Uani 1 1 d . . .
S5 S 0.72791(14) 0.47102(7) 0.38059(5) 0.0885(4) Uani 1 1 d . . .
S6 S 0.88167(14) 0.57103(7) 0.32470(5) 0.0902(4) Uani 1 1 d . . .
S7 S 0.4475(2) 0.94924(13) -0.12273(7) 0.1601(8) Uani 1 1 d . . .
S8 S 0.1683(3) 1.04699(17) -0.10422(9) 0.2152(13) Uani 1 1 d D . .
S9 S 0.41890(17) 0.91613(9) 0.00216(6) 0.1152(5) Uani 1 1 d . . .
S10 S 0.18014(19) 1.01350(10) 0.01747(6) 0.1402(7) Uani 1 1 d . . .
S11 S 0.40710(16) 0.88072(7) 0.13511(5) 0.1082(5) Uani 1 1 d . . .
S12 S 0.17146(16) 0.98236(9) 0.15120(6) 0.1242(6) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 S1 1.748(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 S2 1.739(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.348(6) . ?
C3 S3 1.744(5) . ?
C3 S1 1.753(4) . ?
C4 S2 1.733(5) . ?
C4 S4 1.761(4) . ?
C5 C6 1.330(5) . ?
C5 S4 1.768(5) . ?
C5 S3 1.770(4) . ?
C6 S6 1.750(4) . ?
C6 S5 1.769(5) . ?
C7 C8 1.391(6) . ?
C7 C9 1.392(5) . ?
C7 S5 1.763(4) . ?
C8 C10 1.408(5) . ?
C8 S6 1.757(4) . ?
C9 C11 1.378(5) . ?
C9 H9 0.9300 . ?
C10 C12 1.399(5) . ?
C10 H10 0.9300 . ?
C11 N1 1.399(5) . ?
C11 C12 1.424(5) . ?
C12 N2 1.406(4) . ?
C13 O2 1.238(5) . ?
C13 N2 1.353(5) . ?
C13 C14 1.497(5) . ?
C14 N4 1.349(5) . ?
C14 C15 1.387(5) . ?
C15 C16 1.366(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.401(6) . ?
C17 H17 0.9300 . ?
C18 N4 1.333(5) . ?
C18 H18 0.9300 . ?
C19 O1 1.258(5) . ?
C19 N1 1.342(5) . ?
C19 C20 1.483(6) . ?
C20 N3 1.352(5) . ?
C20 C21 1.391(6) . ?
C21 C22 1.384(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.400(6) . ?
C23 H23 0.9300 . ?
C24 N3 1.335(5) . ?
C24 H24 0.9300 . ?
C25 N13 1.144(5) . ?
C25 Fe2 1.966(5) . ?
C26 N14 1.145(5) . ?
C26 Fe2 1.972(5) . ?
C27 S7 1.710(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 S8 1.593(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.326(8) . ?
C29 S9 1.749(6) . ?
C29 S7 1.770(6) . ?
C30 S10 1.725(6) . ?
C30 S8 1.755(6) . ?
C31 C32 1.335(6) . ?
C31 S9 1.747(5) . ?
C31 S10 1.744(5) . ?
C32 S12 1.761(5) . ?
C32 S11 1.762(5) . ?
C33 C35 1.373(6) . ?
C33 C34 1.402(6) . ?
C33 S11 1.754(4) . ?
C34 C36 1.388(6) . ?
C34 S12 1.757(4) . ?
C35 C37 1.389(5) . ?
C35 H35 0.9300 . ?
C36 C38 1.394(5) . ?
C36 H36 0.9300 . ?
C37 N5 1.402(5) . ?
C37 C38 1.414(5) . ?
C38 N6 1.406(5) . ?
C39 O3 1.218(5) . ?
C39 N5 1.353(5) . ?
C39 C40 1.500(6) . ?
C40 N7 1.353(5) . ?
C40 C41 1.364(6) . ?
C41 C42 1.381(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.346(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(6) . ?
C43 H43 0.9300 . ?
C44 N7 1.345(5) . ?
C44 H44 0.9300 . ?
C45 O4 1.245(5) . ?
C45 N6 1.323(5) . ?
C45 C46 1.491(6) . ?
C46 N8 1.357(5) . ?
C46 C47 1.380(5) . ?
C47 C48 1.377(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.383(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.368(6) . ?
C49 H49 0.9300 . ?
C50 N8 1.352(5) . ?
C50 H50 0.9300 . ?
C51 N11 1.152(5) . ?
C51 Fe1 1.982(5) . ?
C52 N12 1.143(5) . ?
C52 Fe1 1.974(5) . ?
C53 C54 1.489(6) . ?
C53 N9 1.529(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.525(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.485(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.529(6) . ?
C57 N9 1.534(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.507(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.548(7) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.521(6) . ?
C61 N9 1.521(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.504(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.399(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.501(7) . ?
C65 N9 1.512(6) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.549(7) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.446(8) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.482(7) . ?
C69 N10 1.522(6) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.531(7) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.441(8) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.488(7) . ?
C73 N10 1.514(6) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.506(7) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.435(8) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.466(7) . ?
C77 N10 1.529(6) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.614(7) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.407(8) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.494(7) . ?
C81 N10 1.504(6) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.520(8) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.543(9) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
Fe1 N5 1.894(3) . ?
Fe1 N6 1.901(3) . ?
Fe1 N8 2.000(3) . ?
Fe1 N7 2.003(3) . ?
Fe2 N2 1.890(3) . ?
Fe2 N1 1.893(3) . ?
Fe2 N4 2.006(3) . ?
Fe2 N3 2.017(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 S3 118.4(3) . . ?
C4 C3 S1 123.8(4) . . ?
S3 C3 S1 117.7(3) . . ?
C3 C4 S2 122.9(3) . . ?
C3 C4 S4 116.6(3) . . ?
S2 C4 S4 120.5(3) . . ?
C6 C5 S4 122.6(3) . . ?
C6 C5 S3 123.5(4) . . ?
S4 C5 S3 113.9(2) . . ?
C5 C6 S6 122.4(4) . . ?
C5 C6 S5 121.7(3) . . ?
S6 C6 S5 115.9(2) . . ?
C8 C7 C9 121.3(3) . . ?
C8 C7 S5 116.2(3) . . ?
C9 C7 S5 122.4(3) . . ?
C7 C8 C10 120.7(4) . . ?
C7 C8 S6 117.5(3) . . ?
C10 C8 S6 121.8(3) . . ?
C11 C9 C7 119.2(4) . . ?
C11 C9 H9 120.4 . . ?
C7 C9 H9 120.4 . . ?
C12 C10 C8 117.7(4) . . ?
C12 C10 H10 121.1 . . ?
C8 C10 H10 121.1 . . ?
C9 C11 N1 126.8(4) . . ?
C9 C11 C12 120.0(4) . . ?
N1 C11 C12 113.2(3) . . ?
C10 C12 N2 126.1(3) . . ?
C10 C12 C11 121.0(3) . . ?
N2 C12 C11 112.9(3) . . ?
O2 C13 N2 128.6(4) . . ?
O2 C13 C14 121.3(4) . . ?
N2 C13 C14 110.1(4) . . ?
N4 C14 C15 121.8(4) . . ?
N4 C14 C13 115.6(3) . . ?
C15 C14 C13 122.6(4) . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N4 C18 C17 121.8(4) . . ?
N4 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
O1 C19 N1 127.2(4) . . ?
O1 C19 C20 121.1(4) . . ?
N1 C19 C20 111.7(4) . . ?
N3 C20 C21 121.6(4) . . ?
N3 C20 C19 115.8(4) . . ?
C21 C20 C19 122.6(4) . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N3 C24 C23 122.9(4) . . ?
N3 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
N13 C25 Fe2 179.8(5) . . ?
N14 C26 Fe2 176.8(4) . . ?
S7 C27 H27A 109.5 . . ?
S7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S8 C28 H28A 109.5 . . ?
S8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 S9 118.0(4) . . ?
C30 C29 S7 122.6(5) . . ?
S9 C29 S7 119.2(4) . . ?
C29 C30 S10 117.0(4) . . ?
C29 C30 S8 124.2(5) . . ?
S10 C30 S8 118.2(4) . . ?
C32 C31 S9 122.8(4) . . ?
C32 C31 S10 122.9(4) . . ?
S9 C31 S10 114.3(3) . . ?
C31 C32 S12 123.2(4) . . ?
C31 C32 S11 122.7(4) . . ?
S12 C32 S11 114.0(3) . . ?
C35 C33 C34 120.8(4) . . ?
C35 C33 S11 123.6(3) . . ?
C34 C33 S11 115.6(3) . . ?
C36 C34 C33 120.4(4) . . ?
C36 C34 S12 122.7(3) . . ?
C33 C34 S12 116.9(3) . . ?
C33 C35 C37 119.7(4) . . ?
C33 C35 H35 120.1 . . ?
C37 C35 H35 120.1 . . ?
C34 C36 C38 119.1(4) . . ?
C34 C36 H36 120.5 . . ?
C38 C36 H36 120.5 . . ?
C35 C37 N5 126.6(4) . . ?
C35 C37 C38 119.8(4) . . ?
N5 C37 C38 113.5(3) . . ?
C36 C38 N6 126.2(4) . . ?
C36 C38 C37 120.2(4) . . ?
N6 C38 C37 113.6(3) . . ?
O3 C39 N5 128.3(4) . . ?
O3 C39 C40 122.1(4) . . ?
N5 C39 C40 109.5(4) . . ?
N7 C40 C41 121.2(4) . . ?
N7 C40 C39 116.3(3) . . ?
C41 C40 C39 122.5(4) . . ?
C40 C41 C42 120.0(5) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 119.3(5) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 119.0(5) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
N7 C44 C43 122.2(4) . . ?
N7 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
O4 C45 N6 128.6(4) . . ?
O4 C45 C46 120.2(4) . . ?
N6 C45 C46 111.2(4) . . ?
N8 C46 C47 121.3(4) . . ?
N8 C46 C45 115.4(3) . . ?
C47 C46 C45 123.2(4) . . ?
C46 C47 C48 120.4(4) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C49 118.2(4) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 H48 120.9 . . ?
C50 C49 C48 119.5(4) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
N8 C50 C49 122.8(4) . . ?
N8 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
N11 C51 Fe1 178.9(4) . . ?
N12 C52 Fe1 178.8(4) . . ?
C54 C53 N9 116.9(4) . . ?
C54 C53 H53A 108.1 . . ?
N9 C53 H53A 108.1 . . ?
C54 C53 H53B 108.1 . . ?
N9 C53 H53B 108.1 . . ?
H53A C53 H53B 107.3 . . ?
C53 C54 C55 110.5(4) . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C54 112.1(5) . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N9 115.7(4) . . ?
C58 C57 H57A 108.4 . . ?
N9 C57 H57A 108.4 . . ?
C58 C57 H57B 108.4 . . ?
N9 C57 H57B 108.4 . . ?
H57A C57 H57B 107.4 . . ?
C59 C58 C57 110.1(4) . . ?
C59 C58 H58A 109.6 . . ?
C57 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 C60 111.5(5) . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59B 109.3 . . ?
C60 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N9 115.3(4) . . ?
C62 C61 H61A 108.5 . . ?
N9 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
N9 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C63 C62 C61 112.1(5) . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C61 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C62 116.3(6) . . ?
C64 C63 H63A 108.2 . . ?
C62 C63 H63A 108.2 . . ?
C64 C63 H63B 108.2 . . ?
C62 C63 H63B 108.2 . . ?
H63A C63 H63B 107.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N9 117.0(4) . . ?
C66 C65 H65A 108.0 . . ?
N9 C65 H65A 108.0 . . ?
C66 C65 H65B 108.0 . . ?
N9 C65 H65B 108.0 . . ?
H65A C65 H65B 107.3 . . ?
C65 C66 C67 115.3(6) . . ?
C65 C66 H66A 108.4 . . ?
C67 C66 H66A 108.4 . . ?
C65 C66 H66B 108.4 . . ?
C67 C66 H66B 108.4 . . ?
H66A C66 H66B 107.5 . . ?
C68 C67 C66 110.3(8) . . ?
C68 C67 H67A 109.6 . . ?
C66 C67 H67A 109.6 . . ?
C68 C67 H67B 109.6 . . ?
C66 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N10 117.5(4) . . ?
C70 C69 H69A 107.9 . . ?
N10 C69 H69A 107.9 . . ?
C70 C69 H69B 107.9 . . ?
N10 C69 H69B 107.9 . . ?
H69A C69 H69B 107.2 . . ?
C69 C70 C71 109.6(5) . . ?
C69 C70 H70A 109.8 . . ?
C71 C70 H70A 109.8 . . ?
C69 C70 H70B 109.8 . . ?
C71 C70 H70B 109.8 . . ?
H70A C70 H70B 108.2 . . ?
C72 C71 C70 113.2(6) . . ?
C72 C71 H71A 108.9 . . ?
C70 C71 H71A 108.9 . . ?
C72 C71 H71B 108.9 . . ?
C70 C71 H71B 108.9 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N10 117.2(4) . . ?
C74 C73 H73A 108.0 . . ?
N10 C73 H73A 108.0 . . ?
C74 C73 H73B 108.0 . . ?
N10 C73 H73B 108.0 . . ?
H73A C73 H73B 107.2 . . ?
C73 C74 C75 113.3(5) . . ?
C73 C74 H74A 108.9 . . ?
C75 C74 H74A 108.9 . . ?
C73 C74 H74B 108.9 . . ?
C75 C74 H74B 108.9 . . ?
H74A C74 H74B 107.7 . . ?
C76 C75 C74 113.5(6) . . ?
C76 C75 H75A 108.9 . . ?
C74 C75 H75A 108.9 . . ?
C76 C75 H75B 108.9 . . ?
C74 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 N10 119.2(5) . . ?
C78 C77 H77A 107.5 . . ?
N10 C77 H77A 107.5 . . ?
C78 C77 H77B 107.5 . . ?
N10 C77 H77B 107.5 . . ?
H77A C77 H77B 107.0 . . ?
C77 C78 C79 103.0(6) . . ?
C77 C78 H78A 111.2 . . ?
C79 C78 H78A 111.2 . . ?
C77 C78 H78B 111.2 . . ?
C79 C78 H78B 111.2 . . ?
H78A C78 H78B 109.1 . . ?
C80 C79 C78 113.7(9) . . ?
C80 C79 H79A 108.8 . . ?
C78 C79 H79A 108.8 . . ?
C80 C79 H79B 108.8 . . ?
C78 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 N10 116.9(5) . . ?
C82 C81 H81A 108.1 . . ?
N10 C81 H81A 108.1 . . ?
C82 C81 H81B 108.1 . . ?
N10 C81 H81B 108.1 . . ?
H81A C81 H81B 107.3 . . ?
C81 C82 C83 111.2(5) . . ?
C81 C82 H82A 109.4 . . ?
C83 C82 H82A 109.4 . . ?
C81 C82 H82B 109.4 . . ?
C83 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
C82 C83 C84 111.4(7) . . ?
C82 C83 H83A 109.3 . . ?
C84 C83 H83A 109.3 . . ?
C82 C83 H83B 109.3 . . ?
C84 C83 H83B 109.3 . . ?
H83A C83 H83B 108.0 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N5 Fe1 N6 83.85(13) . . ?
N5 Fe1 C52 92.14(16) . . ?
N6 Fe1 C52 95.90(16) . . ?
N5 Fe1 C51 94.87(15) . . ?
N6 Fe1 C51 92.68(15) . . ?
C52 Fe1 C51 169.46(17) . . ?
N5 Fe1 N8 165.39(13) . . ?
N6 Fe1 N8 81.71(13) . . ?
C52 Fe1 N8 87.20(15) . . ?
C51 Fe1 N8 87.99(15) . . ?
N5 Fe1 N7 81.79(14) . . ?
N6 Fe1 N7 165.60(14) . . ?
C52 Fe1 N7 85.73(15) . . ?
C51 Fe1 N7 87.48(15) . . ?
N8 Fe1 N7 112.68(14) . . ?
N2 Fe2 N1 83.58(13) . . ?
N2 Fe2 C25 94.36(15) . . ?
N1 Fe2 C25 93.26(15) . . ?
N2 Fe2 C26 93.88(15) . . ?
N1 Fe2 C26 96.44(14) . . ?
C25 Fe2 C26 167.92(16) . . ?
N2 Fe2 N4 81.50(13) . . ?
N1 Fe2 N4 165.07(13) . . ?
C25 Fe2 N4 87.42(14) . . ?
C26 Fe2 N4 85.06(14) . . ?
N2 Fe2 N3 165.59(13) . . ?
N1 Fe2 N3 82.04(13) . . ?
C25 Fe2 N3 87.39(15) . . ?
C26 Fe2 N3 86.83(15) . . ?
N4 Fe2 N3 112.89(13) . . ?
C19 N1 C11 126.2(3) . . ?
C19 N1 Fe2 118.5(3) . . ?
C11 N1 Fe2 115.2(2) . . ?
C13 N2 C12 124.9(3) . . ?
C13 N2 Fe2 119.9(3) . . ?
C12 N2 Fe2 115.2(2) . . ?
C24 N3 C20 117.9(4) . . ?
C24 N3 Fe2 130.4(3) . . ?
C20 N3 Fe2 111.7(3) . . ?
C18 N4 C14 118.3(3) . . ?
C18 N4 Fe2 128.8(3) . . ?
C14 N4 Fe2 112.9(2) . . ?
C39 N5 C37 125.5(3) . . ?
C39 N5 Fe1 119.4(3) . . ?
C37 N5 Fe1 114.7(2) . . ?
C45 N6 C38 126.3(3) . . ?
C45 N6 Fe1 119.4(3) . . ?
C38 N6 Fe1 114.3(2) . . ?
C44 N7 C40 118.2(3) . . ?
C44 N7 Fe1 129.8(3) . . ?
C40 N7 Fe1 112.0(3) . . ?
C50 N8 C46 117.9(3) . . ?
C50 N8 Fe1 130.0(3) . . ?
C46 N8 Fe1 112.1(3) . . ?
C65 N9 C61 111.0(3) . . ?
C65 N9 C53 107.6(3) . . ?
C61 N9 C53 110.3(3) . . ?
C65 N9 C57 110.8(3) . . ?
C61 N9 C57 106.4(3) . . ?
C53 N9 C57 110.8(3) . . ?
C81 N10 C73 107.7(4) . . ?
C81 N10 C69 108.8(4) . . ?
C73 N10 C69 111.7(4) . . ?
C81 N10 C77 113.1(4) . . ?
C73 N10 C77 107.0(4) . . ?
C69 N10 C77 108.5(4) . . ?
C3 S1 C1 100.3(3) . . ?
C4 S2 C2 105.4(3) . . ?
C3 S3 C5 95.4(2) . . ?
C4 S4 C5 95.7(2) . . ?
C7 S5 C6 95.2(2) . . ?
C6 S6 C8 95.2(2) . . ?
C27 S7 C29 104.0(4) . . ?
C28 S8 C30 92.9(4) . . ?
C31 S9 C29 94.5(3) . . ?
C30 S10 C31 95.9(3) . . ?
C33 S11 C32 95.8(2) . . ?
C34 S12 C32 95.1(2) . . ?

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
S3 C3 C4 S2 177.7(2) . . . . ?
S1 C3 C4 S2 -2.3(6) . . . . ?
S3 C3 C4 S4 0.1(5) . . . . ?
S1 C3 C4 S4 -179.9(2) . . . . ?
S4 C5 C6 S6 -0.6(6) . . . . ?
S3 C5 C6 S6 178.2(2) . . . . ?
S4 C5 C6 S5 179.0(2) . . . . ?
S3 C5 C6 S5 -2.2(6) . . . . ?
C9 C7 C8 C10 -1.9(6) . . . . ?
S5 C7 C8 C10 178.7(3) . . . . ?
C9 C7 C8 S6 178.6(3) . . . . ?
S5 C7 C8 S6 -0.7(4) . . . . ?
C8 C7 C9 C11 1.1(6) . . . . ?
S5 C7 C9 C11 -179.5(3) . . . . ?
C7 C8 C10 C12 1.2(6) . . . . ?
S6 C8 C10 C12 -179.4(3) . . . . ?
C7 C9 C11 N1 -178.2(4) . . . . ?
C7 C9 C11 C12 0.4(6) . . . . ?
C8 C10 C12 N2 178.7(4) . . . . ?
C8 C10 C12 C11 0.3(6) . . . . ?
C9 C11 C12 C10 -1.1(6) . . . . ?
N1 C11 C12 C10 177.6(3) . . . . ?
C9 C11 C12 N2 -179.6(3) . . . . ?
N1 C11 C12 N2 -0.9(4) . . . . ?
O2 C13 C14 N4 178.4(4) . . . . ?
N2 C13 C14 N4 -0.4(5) . . . . ?
O2 C13 C14 C15 -1.6(6) . . . . ?
N2 C13 C14 C15 179.6(4) . . . . ?
N4 C14 C15 C16 -0.5(6) . . . . ?
C13 C14 C15 C16 179.5(4) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C15 C16 C17 C18 2.1(7) . . . . ?
C16 C17 C18 N4 -1.4(7) . . . . ?
O1 C19 C20 N3 -177.0(4) . . . . ?
N1 C19 C20 N3 3.7(5) . . . . ?
O1 C19 C20 C21 4.6(7) . . . . ?
N1 C19 C20 C21 -174.8(4) . . . . ?
N3 C20 C21 C22 0.2(7) . . . . ?
C19 C20 C21 C22 178.6(5) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C21 C22 C23 C24 1.0(8) . . . . ?
C22 C23 C24 N3 -2.1(8) . . . . ?
S9 C29 C30 S10 3.1(8) . . . . ?
S7 C29 C30 S10 178.5(4) . . . . ?
S9 C29 C30 S8 -168.2(4) . . . . ?
S7 C29 C30 S8 7.2(10) . . . . ?
S9 C31 C32 S12 179.0(3) . . . . ?
S10 C31 C32 S12 -2.6(8) . . . . ?
S9 C31 C32 S11 -1.3(8) . . . . ?
S10 C31 C32 S11 177.1(3) . . . . ?
C35 C33 C34 C36 2.2(7) . . . . ?
S11 C33 C34 C36 -179.6(4) . . . . ?
C35 C33 C34 S12 -177.5(4) . . . . ?
S11 C33 C34 S12 0.7(5) . . . . ?
C34 C33 C35 C37 -0.2(7) . . . . ?
S11 C33 C35 C37 -178.3(3) . . . . ?
C33 C34 C36 C38 -1.9(7) . . . . ?
S12 C34 C36 C38 177.8(4) . . . . ?
C33 C35 C37 N5 -179.1(4) . . . . ?
C33 C35 C37 C38 -2.1(6) . . . . ?
C34 C36 C38 N6 179.3(4) . . . . ?
C34 C36 C38 C37 -0.3(7) . . . . ?
C35 C37 C38 C36 2.3(6) . . . . ?
N5 C37 C38 C36 179.8(4) . . . . ?
C35 C37 C38 N6 -177.3(4) . . . . ?
N5 C37 C38 N6 0.1(5) . . . . ?
O3 C39 C40 N7 -177.3(4) . . . . ?
N5 C39 C40 N7 2.8(5) . . . . ?
O3 C39 C40 C41 3.1(7) . . . . ?
N5 C39 C40 C41 -176.8(4) . . . . ?
N7 C40 C41 C42 -0.7(7) . . . . ?
C39 C40 C41 C42 178.9(5) . . . . ?
C40 C41 C42 C43 -1.7(9) . . . . ?
C41 C42 C43 C44 2.0(9) . . . . ?
C42 C43 C44 N7 0.2(8) . . . . ?
O4 C45 C46 N8 179.8(4) . . . . ?
N6 C45 C46 N8 -0.1(5) . . . . ?
O4 C45 C46 C47 2.6(7) . . . . ?
N6 C45 C46 C47 -177.4(4) . . . . ?
N8 C46 C47 C48 0.1(7) . . . . ?
C45 C46 C47 C48 177.2(4) . . . . ?
C46 C47 C48 C49 -1.1(7) . . . . ?
C47 C48 C49 C50 1.4(7) . . . . ?
C48 C49 C50 N8 -0.9(7) . . . . ?
N9 C53 C54 C55 179.5(4) . . . . ?
C53 C54 C55 C56 176.9(5) . . . . ?
N9 C57 C58 C59 -178.9(4) . . . . ?
C57 C58 C59 C60 178.8(4) . . . . ?
N9 C61 C62 C63 178.4(5) . . . . ?
C61 C62 C63 C64 -60.2(10) . . . . ?
N9 C65 C66 C67 179.4(5) . . . . ?
C65 C66 C67 C68 -105.4(10) . . . . ?
N10 C69 C70 C71 172.3(5) . . . . ?
C69 C70 C71 C72 -174.6(6) . . . . ?
N10 C73 C74 C75 -173.4(5) . . . . ?
C73 C74 C75 C76 177.2(6) . . . . ?
N10 C77 C78 C79 176.3(5) . . . . ?
C77 C78 C79 C80 -155.5(9) . . . . ?
N10 C81 C82 C83 176.0(5) . . . . ?
C81 C82 C83 C84 174.3(6) . . . . ?
N12 C52 Fe1 N5 77(24) . . . . ?
N12 C52 Fe1 N6 161(24) . . . . ?
N12 C52 Fe1 C51 -55(24) . . . . ?
N12 C52 Fe1 N8 -118(24) . . . . ?
N12 C52 Fe1 N7 -5(24) . . . . ?
N11 C51 Fe1 N5 120(20) . . . . ?
N11 C51 Fe1 N6 36(20) . . . . ?
N11 C51 Fe1 C52 -109(20) . . . . ?
N11 C51 Fe1 N8 -46(20) . . . . ?
N11 C51 Fe1 N7 -159(100) . . . . ?
N13 C25 Fe2 N2 -151(100) . . . . ?
N13 C25 Fe2 N1 125(100) . . . . ?
N13 C25 Fe2 C26 -18(100) . . . . ?
N13 C25 Fe2 N4 -70(100) . . . . ?
N13 C25 Fe2 N3 43(100) . . . . ?
N14 C26 Fe2 N2 91(7) . . . . ?
N14 C26 Fe2 N1 175(100) . . . . ?
N14 C26 Fe2 C25 -42(8) . . . . ?
N14 C26 Fe2 N4 10(7) . . . . ?
N14 C26 Fe2 N3 -103(7) . . . . ?
O1 C19 N1 C11 -1.1(7) . . . . ?
C20 C19 N1 C11 178.2(3) . . . . ?
O1 C19 N1 Fe2 175.0(4) . . . . ?
C20 C19 N1 Fe2 -5.6(5) . . . . ?
C9 C11 N1 C19 -4.7(6) . . . . ?
C12 C11 N1 C19 176.7(4) . . . . ?
C9 C11 N1 Fe2 179.0(3) . . . . ?
C12 C11 N1 Fe2 0.4(4) . . . . ?
N2 Fe2 N1 C19 -176.5(3) . . . . ?
C25 Fe2 N1 C19 -82.4(3) . . . . ?
C26 Fe2 N1 C19 90.3(3) . . . . ?
N4 Fe2 N1 C19 -174.7(4) . . . . ?
N3 Fe2 N1 C19 4.5(3) . . . . ?
N2 Fe2 N1 C11 0.1(3) . . . . ?
C25 Fe2 N1 C11 94.1(3) . . . . ?
C26 Fe2 N1 C11 -93.1(3) . . . . ?
N4 Fe2 N1 C11 1.9(7) . . . . ?
N3 Fe2 N1 C11 -179.0(3) . . . . ?
O2 C13 N2 C12 2.2(6) . . . . ?
C14 C13 N2 C12 -179.1(3) . . . . ?
O2 C13 N2 Fe2 179.9(3) . . . . ?
C14 C13 N2 Fe2 -1.4(4) . . . . ?
C10 C12 N2 C13 0.4(6) . . . . ?
C11 C12 N2 C13 178.9(3) . . . . ?
C10 C12 N2 Fe2 -177.4(3) . . . . ?
C11 C12 N2 Fe2 1.0(4) . . . . ?
N1 Fe2 N2 C13 -178.6(3) . . . . ?
C25 Fe2 N2 C13 88.6(3) . . . . ?
C26 Fe2 N2 C13 -82.5(3) . . . . ?
N4 Fe2 N2 C13 1.9(3) . . . . ?
N3 Fe2 N2 C13 -174.9(4) . . . . ?
N1 Fe2 N2 C12 -0.6(3) . . . . ?
C25 Fe2 N2 C12 -93.4(3) . . . . ?
C26 Fe2 N2 C12 95.4(3) . . . . ?
N4 Fe2 N2 C12 179.8(3) . . . . ?
N3 Fe2 N2 C12 3.1(7) . . . . ?
C23 C24 N3 C20 2.1(7) . . . . ?
C23 C24 N3 Fe2 -177.1(3) . . . . ?
C21 C20 N3 C24 -1.1(6) . . . . ?
C19 C20 N3 C24 -179.6(4) . . . . ?
C21 C20 N3 Fe2 178.2(3) . . . . ?
C19 C20 N3 Fe2 -0.3(4) . . . . ?
N2 Fe2 N3 C24 173.4(5) . . . . ?
N1 Fe2 N3 C24 177.1(4) . . . . ?
C25 Fe2 N3 C24 -89.2(4) . . . . ?
C26 Fe2 N3 C24 80.2(4) . . . . ?
N4 Fe2 N3 C24 -3.1(4) . . . . ?
N2 Fe2 N3 C20 -5.8(7) . . . . ?
N1 Fe2 N3 C20 -2.1(3) . . . . ?
C25 Fe2 N3 C20 91.6(3) . . . . ?
C26 Fe2 N3 C20 -99.0(3) . . . . ?
N4 Fe2 N3 C20 177.7(3) . . . . ?
C17 C18 N4 C14 -0.3(6) . . . . ?
C17 C18 N4 Fe2 179.0(3) . . . . ?
C15 C14 N4 C18 1.2(6) . . . . ?
C13 C14 N4 C18 -178.8(4) . . . . ?
C15 C14 N4 Fe2 -178.2(3) . . . . ?
C13 C14 N4 Fe2 1.8(4) . . . . ?
N2 Fe2 N4 C18 178.7(4) . . . . ?
N1 Fe2 N4 C18 176.9(5) . . . . ?
C25 Fe2 N4 C18 83.9(4) . . . . ?
C26 Fe2 N4 C18 -86.6(4) . . . . ?
N3 Fe2 N4 C18 -2.2(4) . . . . ?
N2 Fe2 N4 C14 -2.0(3) . . . . ?
N1 Fe2 N4 C14 -3.8(7) . . . . ?
C25 Fe2 N4 C14 -96.8(3) . . . . ?
C26 Fe2 N4 C14 92.7(3) . . . . ?
N3 Fe2 N4 C14 177.2(2) . . . . ?
O3 C39 N5 C37 -1.8(7) . . . . ?
C40 C39 N5 C37 178.1(3) . . . . ?
O3 C39 N5 Fe1 170.4(4) . . . . ?
C40 C39 N5 Fe1 -9.8(4) . . . . ?
C35 C37 N5 C39 -11.9(6) . . . . ?
C38 C37 N5 C39 170.8(4) . . . . ?
C35 C37 N5 Fe1 175.6(3) . . . . ?
C38 C37 N5 Fe1 -1.6(4) . . . . ?
N6 Fe1 N5 C39 -171.0(3) . . . . ?
C52 Fe1 N5 C39 -75.3(3) . . . . ?
C51 Fe1 N5 C39 96.8(3) . . . . ?
N8 Fe1 N5 C39 -162.4(5) . . . . ?
N7 Fe1 N5 C39 10.1(3) . . . . ?
N6 Fe1 N5 C37 1.9(3) . . . . ?
C52 Fe1 N5 C37 97.6(3) . . . . ?
C51 Fe1 N5 C37 -90.3(3) . . . . ?
N8 Fe1 N5 C37 10.6(7) . . . . ?
N7 Fe1 N5 C37 -177.0(3) . . . . ?
O4 C45 N6 C38 0.8(8) . . . . ?
C46 C45 N6 C38 -179.3(4) . . . . ?
O4 C45 N6 Fe1 177.4(4) . . . . ?
C46 C45 N6 Fe1 -2.7(5) . . . . ?
C36 C38 N6 C45 -1.4(7) . . . . ?
C37 C38 N6 C45 178.2(4) . . . . ?
C36 C38 N6 Fe1 -178.2(4) . . . . ?
C37 C38 N6 Fe1 1.4(4) . . . . ?
N5 Fe1 N6 C45 -178.9(3) . . . . ?
C52 Fe1 N6 C45 89.6(3) . . . . ?
C51 Fe1 N6 C45 -84.3(3) . . . . ?
N8 Fe1 N6 C45 3.3(3) . . . . ?
N7 Fe1 N6 C45 -174.6(5) . . . . ?
N5 Fe1 N6 C38 -1.9(3) . . . . ?
C52 Fe1 N6 C38 -93.4(3) . . . . ?
C51 Fe1 N6 C38 92.8(3) . . . . ?
N8 Fe1 N6 C38 -179.7(3) . . . . ?
N7 Fe1 N6 C38 2.5(7) . . . . ?
C43 C44 N7 C40 -2.5(6) . . . . ?
C43 C44 N7 Fe1 175.7(3) . . . . ?
C41 C40 N7 C44 2.7(6) . . . . ?
C39 C40 N7 C44 -176.9(4) . . . . ?
C41 C40 N7 Fe1 -175.8(3) . . . . ?
C39 C40 N7 Fe1 4.6(4) . . . . ?
N5 Fe1 N7 C44 174.1(4) . . . . ?
N6 Fe1 N7 C44 169.8(5) . . . . ?
C52 Fe1 N7 C44 -93.1(4) . . . . ?
C51 Fe1 N7 C44 78.8(4) . . . . ?
N8 Fe1 N7 C44 -8.0(4) . . . . ?
N5 Fe1 N7 C40 -7.6(3) . . . . ?
N6 Fe1 N7 C40 -11.9(7) . . . . ?
C52 Fe1 N7 C40 85.2(3) . . . . ?
C51 Fe1 N7 C40 -102.9(3) . . . . ?
N8 Fe1 N7 C40 170.4(2) . . . . ?
C49 C50 N8 C46 -0.1(6) . . . . ?
C49 C50 N8 Fe1 -179.4(3) . . . . ?
C47 C46 N8 C50 0.5(6) . . . . ?
C45 C46 N8 C50 -176.8(4) . . . . ?
C47 C46 N8 Fe1 179.9(3) . . . . ?
C45 C46 N8 Fe1 2.6(5) . . . . ?
N5 Fe1 N8 C50 167.6(5) . . . . ?
N6 Fe1 N8 C50 176.3(4) . . . . ?
C52 Fe1 N8 C50 79.9(4) . . . . ?
C51 Fe1 N8 C50 -90.7(4) . . . . ?
N7 Fe1 N8 C50 -4.3(4) . . . . ?
N5 Fe1 N8 C46 -11.8(7) . . . . ?
N6 Fe1 N8 C46 -3.1(3) . . . . ?
C52 Fe1 N8 C46 -99.5(3) . . . . ?
C51 Fe1 N8 C46 89.9(3) . . . . ?
N7 Fe1 N8 C46 176.3(3) . . . . ?
C66 C65 N9 C61 -56.2(5) . . . . ?
C66 C65 N9 C53 -177.0(4) . . . . ?
C66 C65 N9 C57 61.7(5) . . . . ?
C62 C61 N9 C65 -59.9(5) . . . . ?
C62 C61 N9 C53 59.3(5) . . . . ?
C62 C61 N9 C57 179.6(4) . . . . ?
C54 C53 N9 C65 -179.3(4) . . . . ?
C54 C53 N9 C61 59.5(5) . . . . ?
C54 C53 N9 C57 -58.0(5) . . . . ?
C58 C57 N9 C65 64.0(5) . . . . ?
C58 C57 N9 C61 -175.3(4) . . . . ?
C58 C57 N9 C53 -55.4(5) . . . . ?
C82 C81 N10 C73 -65.7(6) . . . . ?
C82 C81 N10 C69 173.0(4) . . . . ?
C82 C81 N10 C77 52.3(6) . . . . ?
C74 C73 N10 C81 -172.4(5) . . . . ?
C74 C73 N10 C69 -53.0(6) . . . . ?
C74 C73 N10 C77 65.7(6) . . . . ?
C70 C69 N10 C81 65.5(6) . . . . ?
C70 C69 N10 C73 -53.3(6) . . . . ?
C70 C69 N10 C77 -171.0(5) . . . . ?
C78 C77 N10 C81 59.8(7) . . . . ?
C78 C77 N10 C73 178.2(5) . . . . ?
C78 C77 N10 C69 -61.1(7) . . . . ?
C4 C3 S1 C1 94.2(5) . . . . ?
S3 C3 S1 C1 -85.8(4) . . . . ?
C3 C4 S2 C2 170.4(4) . . . . ?
S4 C4 S2 C2 -12.1(4) . . . . ?
C4 C3 S3 C5 -0.7(4) . . . . ?
S1 C3 S3 C5 179.3(3) . . . . ?
C6 C5 S3 C3 -177.8(4) . . . . ?
S4 C5 S3 C3 1.1(3) . . . . ?
C3 C4 S4 C5 0.6(4) . . . . ?
S2 C4 S4 C5 -177.1(3) . . . . ?
C6 C5 S4 C4 177.9(4) . . . . ?
S3 C5 S4 C4 -1.0(3) . . . . ?
C8 C7 S5 C6 1.1(3) . . . . ?
C9 C7 S5 C6 -178.3(4) . . . . ?
C5 C6 S5 C7 179.3(4) . . . . ?
S6 C6 S5 C7 -1.2(3) . . . . ?
C5 C6 S6 C8 -179.6(4) . . . . ?
S5 C6 S6 C8 0.9(3) . . . . ?
C7 C8 S6 C6 -0.1(4) . . . . ?
C10 C8 S6 C6 -179.5(3) . . . . ?
C30 C29 S7 C27 176.1(7) . . . . ?
S9 C29 S7 C27 -8.5(6) . . . . ?
C29 C30 S8 C28 -101.9(8) . . . . ?
S10 C30 S8 C28 86.9(6) . . . . ?
C32 C31 S9 C29 -176.6(5) . . . . ?
S10 C31 S9 C29 4.9(4) . . . . ?
C30 C29 S9 C31 -4.9(6) . . . . ?
S7 C29 S9 C31 179.6(4) . . . . ?
C29 C30 S10 C31 0.4(6) . . . . ?
S8 C30 S10 C31 172.2(4) . . . . ?
C32 C31 S10 C30 177.7(6) . . . . ?
S9 C31 S10 C30 -3.7(4) . . . . ?
C35 C33 S11 C32 -173.0(4) . . . . ?
C34 C33 S11 C32 8.8(4) . . . . ?
C31 C32 S11 C33 164.8(5) . . . . ?
S12 C32 S11 C33 -15.4(4) . . . . ?
C36 C34 S12 C32 170.4(5) . . . . ?
C33 C34 S12 C32 -9.9(4) . . . . ?
C31 C32 S12 C34 -164.7(5) . . . . ?
S11 C32 S12 C34 15.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.39
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1454970'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H38 Fe Mn N8 O4 S6'
_chemical_formula_weight         1166.07

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.5144(13)
_cell_length_b                   12.1188(15)
_cell_length_c                   22.247(3)
_cell_angle_alpha                96.993(2)
_cell_angle_beta                 94.9850(10)
_cell_angle_gamma                96.292(2)
_cell_volume                     2782.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6101
_cell_measurement_theta_min      2.347
_cell_measurement_theta_max      27.291

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1194
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7920
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20171
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.1252
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.93
_diffrn_reflns_theta_max         25.50
_reflns_number_total             14965
_reflns_number_gt                10474
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1571P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_number_reflns         14965
_refine_ls_number_parameters     1338
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_ref         0.2539
_refine_ls_wR_factor_gt          0.2306
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.13625(14) 0.63806(14) 0.59917(7) 0.0246(4) Uani 1 1 d . . .
Fe2 Fe 1.28339(15) 0.49442(15) 0.23411(8) 0.0288(4) Uani 1 1 d . . .
Mn1 Mn 0.63660(14) 0.63669(12) 0.58722(7) 0.0173(4) Uani 1 1 d . . .
Mn2 Mn 0.78347(14) 0.49523(13) 0.24633(7) 0.0177(4) Uani 1 1 d . . .
N1 N 0.1726(9) 0.6583(9) 0.6834(5) 0.027(2) Uani 1 1 d . . .
N2 N 0.0939(9) 0.4854(9) 0.6090(5) 0.029(2) Uani 1 1 d . . .
N3 N 0.0872(9) 0.5761(10) 0.5115(5) 0.029(2) Uani 1 1 d . . .
N4 N 0.2003(9) 0.8012(9) 0.6089(5) 0.029(2) Uani 1 1 d . . .
N5 N 0.6303(8) 0.7007(8) 0.6729(4) 0.019(2) Uani 1 1 d . . .
N6 N 0.6770(8) 0.5025(8) 0.6259(4) 0.021(2) Uani 1 1 d . . .
N7 N 0.4184(9) 0.5876(9) 0.5874(4) 0.024(2) Uani 1 1 d . . .
N8 N -0.1458(9) 0.6912(9) 0.5995(5) 0.027(2) Uani 1 1 d . . .
N9 N 1.2507(9) 0.4714(9) 0.1472(5) 0.026(2) Uani 1 1 d . . .
N10 N 1.3164(9) 0.6450(9) 0.2234(5) 0.028(2) Uani 1 1 d . . .
N11 N 1.3285(9) 0.5582(11) 0.3205(5) 0.035(3) Uani 1 1 d . . .
N12 N 1.2336(9) 0.3311(10) 0.2240(5) 0.032(3) Uani 1 1 d . . .
N13 N 0.7747(9) 0.4258(8) 0.1601(4) 0.020(2) Uani 1 1 d . . .
N14 N 0.7714(8) 0.6331(8) 0.2086(4) 0.023(2) Uani 1 1 d . . .
N15 N 0.9991(9) 0.5251(9) 0.2468(4) 0.026(2) Uani 1 1 d . . .
N16 N 1.5706(9) 0.4631(10) 0.2370(5) 0.033(3) Uani 1 1 d . . .
O1 O 0.2738(11) 0.7848(8) 0.7663(4) 0.047(3) Uani 1 1 d . . .
O2 O 0.0486(11) 0.3077(10) 0.5585(5) 0.057(3) Uani 1 1 d . . .
O3 O 0.5995(7) 0.7700(7) 0.5577(4) 0.0233(17) Uani 1 1 d . . .
O4 O 0.6407(8) 0.5614(7) 0.5092(4) 0.0259(19) Uani 1 1 d . . .
O5 O 1.1626(10) 0.3402(8) 0.0667(5) 0.045(2) Uani 1 1 d . . .
O6 O 1.3583(11) 0.8296(10) 0.2745(5) 0.055(3) Uani 1 1 d . . .
O7 O 0.8084(7) 0.3564(7) 0.2744(4) 0.0237(18) Uani 1 1 d . . .
O8 O 0.7876(7) 0.5703(7) 0.3257(4) 0.0237(18) Uani 1 1 d . . .
S1 S 0.1384(3) 0.2224(3) 0.77886(16) 0.0362(8) Uani 1 1 d . . .
S2 S 0.2031(3) 0.4251(3) 0.86885(15) 0.0347(8) Uani 1 1 d . . .
S3 S 0.3174(3) 0.0865(3) 0.85749(15) 0.0323(7) Uani 1 1 d . . .
S4 S 0.3666(3) 0.2763(3) 0.95554(16) 0.0361(8) Uani 1 1 d . . .
S5 S 0.5503(3) 0.1621(3) 1.03102(16) 0.0370(8) Uani 1 1 d . . .
S6 S 0.4843(3) -0.0557(3) 0.92122(16) 0.0370(8) Uani 1 1 d . . .
S7 S 1.2652(4) 0.9085(3) 0.05549(16) 0.0396(8) Uani 1 1 d . . .
S8 S 1.2167(3) 0.7068(3) -0.03586(15) 0.0355(8) Uani 1 1 d . . .
S9 S 1.0751(3) 0.8598(3) -0.13015(16) 0.0341(7) Uani 1 1 d . . .
S10 S 1.1103(3) 1.0469(3) -0.02989(15) 0.0316(7) Uani 1 1 d . . .
S11 S 0.9313(3) 1.1815(3) -0.09124(16) 0.0354(8) Uani 1 1 d . . .
S12 S 0.8779(3) 0.9666(3) -0.20406(15) 0.0346(8) Uani 1 1 d . . .
C1 C 0.2319(12) 0.7618(11) 0.7123(6) 0.032(3) Uani 1 1 d . . .
C2 C 0.2422(12) 0.8404(12) 0.6683(7) 0.035(3) Uani 1 1 d . . .
C3 C 0.2910(13) 0.9530(12) 0.6864(7) 0.038(3) Uani 1 1 d . . .
H3 H 0.3207 0.9802 0.7266 0.046 Uiso 1 1 calc R . .
C4 C 0.2925(13) 1.0200(12) 0.6418(7) 0.040(3) Uani 1 1 d . . .
H4 H 0.3198 1.0960 0.6528 0.048 Uiso 1 1 calc R . .
C5 C 0.2589(14) 0.9853(13) 0.5864(7) 0.046(4) Uani 1 1 d . . .
H5 H 0.2652 1.0354 0.5580 0.056 Uiso 1 1 calc R . .
C6 C 0.2108(13) 0.8691(12) 0.5660(7) 0.039(3) Uani 1 1 d . . .
H6 H 0.1883 0.8428 0.5250 0.046 Uiso 1 1 calc R . .
C7 C 0.0672(11) 0.4081(12) 0.5586(6) 0.033(3) Uani 1 1 d . . .
C8 C 0.0584(12) 0.4642(12) 0.5048(6) 0.034(3) Uani 1 1 d . . .
C9 C 0.0207(14) 0.4029(14) 0.4477(7) 0.046(4) Uani 1 1 d . . .
H9 H 0.0017 0.3254 0.4434 0.055 Uiso 1 1 calc R . .
C10 C 0.0114(13) 0.4628(15) 0.3945(7) 0.046(4) Uani 1 1 d . . .
H10 H -0.0135 0.4252 0.3556 0.055 Uiso 1 1 calc R . .
C11 C 0.0404(12) 0.5738(14) 0.4044(7) 0.040(4) Uani 1 1 d . . .
H11 H 0.0339 0.6149 0.3719 0.048 Uiso 1 1 calc R . .
C12 C 0.0798(11) 0.6288(13) 0.4622(6) 0.037(3) Uani 1 1 d . . .
H12 H 0.1022 0.7060 0.4669 0.044 Uiso 1 1 calc R . .
C13 C 0.1564(10) 0.5598(10) 0.7119(6) 0.024(3) Uani 1 1 d . . .
C14 C 0.1169(11) 0.4642(11) 0.6692(6) 0.027(3) Uani 1 1 d . . .
C15 C 0.1103(12) 0.3575(12) 0.6896(6) 0.029(3) Uani 1 1 d . . .
H15 H 0.0856 0.2926 0.6623 0.035 Uiso 1 1 calc R . .
C16 C 0.1405(12) 0.3517(12) 0.7494(6) 0.034(3) Uani 1 1 d . . .
C17 C 0.1714(11) 0.4492(11) 0.7907(6) 0.027(3) Uani 1 1 d . . .
C18 C 0.1806(12) 0.5538(11) 0.7743(6) 0.030(3) Uani 1 1 d . . .
H18 H 0.2016 0.6176 0.8027 0.036 Uiso 1 1 calc R . .
C19 C 0.2216(13) 0.2833(12) 0.8498(6) 0.034(3) Uani 1 1 d . . .
C20 C 0.2941(11) 0.2251(11) 0.8819(6) 0.027(3) Uani 1 1 d . . .
C21 C 0.4478(12) 0.1587(11) 0.9657(6) 0.030(3) Uani 1 1 d . . .
C22 C 0.4210(12) 0.0739(12) 0.9206(6) 0.033(3) Uani 1 1 d . . .
C23 C 0.4619(15) 0.2227(16) 1.0860(7) 0.057(4) Uani 1 1 d . . .
H23A H 0.4609 0.3006 1.0821 0.086 Uiso 1 1 calc R . .
H23B H 0.5007 0.2151 1.1258 0.086 Uiso 1 1 calc R . .
H23C H 0.3754 0.1856 1.0804 0.086 Uiso 1 1 calc R . .
C24 C 0.5588(19) -0.0569(14) 0.8508(8) 0.062(5) Uani 1 1 d . . .
H24A H 0.4951 -0.0517 0.8180 0.093 Uiso 1 1 calc R . .
H24B H 0.5962 -0.1253 0.8428 0.093 Uiso 1 1 calc R . .
H24C H 0.6247 0.0056 0.8543 0.093 Uiso 1 1 calc R . .
C25 C 0.6267(11) 0.8091(10) 0.6918(6) 0.027(3) Uani 1 1 d . . .
H25 H 0.6235 0.8310 0.7332 0.032 Uiso 1 1 calc R . .
C26 C 0.6274(11) 0.8928(10) 0.6524(6) 0.024(3) Uani 1 1 d . . .
C27 C 0.6025(10) 0.8690(10) 0.5895(5) 0.020(2) Uani 1 1 d . . .
C28 C 0.5821(11) 0.9585(11) 0.5564(6) 0.031(3) Uani 1 1 d . . .
H28 H 0.5628 0.9443 0.5144 0.037 Uiso 1 1 calc R . .
C29 C 0.5904(12) 1.0689(11) 0.5858(6) 0.033(3) Uani 1 1 d . . .
H29 H 0.5791 1.1269 0.5628 0.040 Uiso 1 1 calc R . .
C30 C 0.6145(12) 1.0921(10) 0.6469(6) 0.033(3) Uani 1 1 d . . .
H30 H 0.6187 1.1654 0.6658 0.039 Uiso 1 1 calc R . .
C31 C 0.6328(11) 1.0059(10) 0.6811(6) 0.028(3) Uani 1 1 d . . .
H31 H 0.6488 1.0217 0.7233 0.033 Uiso 1 1 calc R . .
C32 C 0.7087(11) 0.4127(10) 0.5976(5) 0.027(3) Uani 1 1 d . . .
H32 H 0.7372 0.3602 0.6211 0.032 Uiso 1 1 calc R . .
C33 C 0.7041(11) 0.3860(10) 0.5334(5) 0.024(3) Uani 1 1 d . . .
C34 C 0.6653(11) 0.4626(10) 0.4905(5) 0.023(3) Uani 1 1 d . . .
C35 C 0.6568(12) 0.4197(11) 0.4290(6) 0.032(3) Uani 1 1 d . . .
H35 H 0.6303 0.4646 0.4004 0.038 Uiso 1 1 calc R . .
C36 C 0.6852(13) 0.3162(12) 0.4088(6) 0.037(3) Uani 1 1 d . . .
H36 H 0.6771 0.2919 0.3672 0.045 Uiso 1 1 calc R . .
C37 C 0.7256(14) 0.2469(12) 0.4487(7) 0.041(4) Uani 1 1 d . . .
H37 H 0.7443 0.1758 0.4342 0.049 Uiso 1 1 calc R . .
C38 C 0.7382(14) 0.2820(12) 0.5091(7) 0.040(3) Uani 1 1 d . . .
H38 H 0.7706 0.2357 0.5356 0.048 Uiso 1 1 calc R . .
C39 C 0.6109(10) 0.6136(8) 0.7133(4) 0.024(2) Uani 1 1 d . . .
H39 H 0.5218 0.5784 0.7032 0.028 Uiso 1 1 calc R . .
C40 C 0.6275(11) 0.6480(9) 0.7800(5) 0.023(2) Uani 1 1 d . . .
C41 C 0.5246(12) 0.6379(10) 0.8152(6) 0.035(3) Uani 1 1 d . . .
H41 H 0.4432 0.6171 0.7944 0.042 Uiso 1 1 calc R . .
C42 C 0.5318(14) 0.6551(10) 0.8752(6) 0.041(3) Uani 1 1 d . . .
H42 H 0.4579 0.6463 0.8950 0.049 Uiso 1 1 calc R . .
C43 C 0.6502(13) 0.6862(10) 0.9080(6) 0.040(3) Uani 1 1 d . . .
H43 H 0.6579 0.6990 0.9503 0.048 Uiso 1 1 calc R . .
C44 C 0.7589(13) 0.6982(10) 0.8757(6) 0.040(3) Uani 1 1 d . . .
H44 H 0.8391 0.7201 0.8975 0.048 Uiso 1 1 calc R . .
C45 C 0.7510(12) 0.6789(10) 0.8139(6) 0.031(3) Uani 1 1 d . . .
H45 H 0.8249 0.6856 0.7939 0.037 Uiso 1 1 calc R . .
C46 C 0.6965(10) 0.5253(8) 0.6920(4) 0.027(2) Uani 1 1 d . . .
H46 H 0.7863 0.5570 0.7036 0.033 Uiso 1 1 calc R . .
C47 C 0.6692(13) 0.4212(11) 0.7250(6) 0.033(3) Uani 1 1 d . . .
C48 C 0.7740(15) 0.3760(11) 0.7498(6) 0.041(3) Uani 1 1 d . . .
H48 H 0.8575 0.4036 0.7440 0.049 Uiso 1 1 calc R . .
C49 C 0.7500(17) 0.2869(11) 0.7841(6) 0.048(4) Uani 1 1 d . . .
H49 H 0.8198 0.2577 0.8023 0.058 Uiso 1 1 calc R . .
C50 C 0.6345(19) 0.2436(13) 0.7916(7) 0.056(4) Uani 1 1 d . . .
H50 H 0.6218 0.1835 0.8136 0.068 Uiso 1 1 calc R . .
C51 C 0.5318(16) 0.2888(11) 0.7662(6) 0.051(4) Uani 1 1 d . . .
H51 H 0.4491 0.2605 0.7728 0.061 Uiso 1 1 calc R . .
C52 C 0.5474(14) 0.3762(10) 0.7307(6) 0.038(3) Uani 1 1 d . . .
H52 H 0.4767 0.4026 0.7117 0.045 Uiso 1 1 calc R . .
C53 C 0.3134(11) 0.6082(11) 0.5887(5) 0.026(3) Uani 1 1 d . . .
C54 C -0.0418(12) 0.6759(12) 0.5988(6) 0.032(3) Uani 1 1 d . . .
C55 C 1.2028(11) 0.3716(12) 0.1190(6) 0.031(3) Uani 1 1 d . . .
C56 C 1.1973(11) 0.2877(12) 0.1637(6) 0.033(3) Uani 1 1 d . . .
C57 C 1.1552(12) 0.1726(12) 0.1459(7) 0.039(3) Uani 1 1 d . . .
H57 H 1.1276 0.1478 0.1052 0.047 Uiso 1 1 calc R . .
C58 C 1.1537(13) 0.0956(13) 0.1870(7) 0.044(3) Uani 1 1 d . . .
H58 H 1.1297 0.0194 0.1753 0.053 Uiso 1 1 calc R . .
C59 C 1.1917(14) 0.1418(14) 0.2487(7) 0.049(4) Uani 1 1 d . . .
H59 H 1.1894 0.0962 0.2794 0.058 Uiso 1 1 calc R . .
C60 C 1.2316(13) 0.2543(14) 0.2623(7) 0.044(3) Uani 1 1 d . . .
H60 H 1.2606 0.2801 0.3028 0.052 Uiso 1 1 calc R . .
C61 C 1.3424(13) 0.7242(14) 0.2728(6) 0.043(4) Uani 1 1 d . . .
C62 C 1.3532(12) 0.6662(13) 0.3294(6) 0.035(3) Uani 1 1 d . . .
C63 C 1.3871(13) 0.7306(15) 0.3867(7) 0.045(4) Uani 1 1 d . . .
H63 H 1.4011 0.8084 0.3910 0.053 Uiso 1 1 calc R . .
C64 C 1.3985(13) 0.6737(15) 0.4355(7) 0.044(4) Uani 1 1 d . . .
H64 H 1.4221 0.7125 0.4743 0.053 Uiso 1 1 calc R . .
C65 C 1.3760(12) 0.5626(16) 0.4277(6) 0.046(4) Uani 1 1 d . . .
H65 H 1.3842 0.5243 0.4613 0.055 Uiso 1 1 calc R . .
C66 C 1.3412(12) 0.5037(14) 0.3717(6) 0.039(3) Uani 1 1 d . . .
H66 H 1.3257 0.4259 0.3676 0.046 Uiso 1 1 calc R . .
C67 C 1.2613(11) 0.5669(12) 0.1218(6) 0.031(3) Uani 1 1 d . . .
C68 C 1.2951(11) 0.6706(12) 0.1648(6) 0.030(3) Uani 1 1 d . . .
C69 C 1.2962(12) 0.7729(12) 0.1452(6) 0.032(3) Uani 1 1 d . . .
H69 H 1.3159 0.8375 0.1731 0.038 Uiso 1 1 calc R . .
C70 C 1.2670(12) 0.7819(12) 0.0814(6) 0.032(3) Uani 1 1 d . . .
C71 C 1.2415(11) 0.6831(11) 0.0408(5) 0.027(3) Uani 1 1 d . . .
C72 C 1.2386(11) 0.5781(11) 0.0586(6) 0.027(3) Uani 1 1 d . . .
H72 H 1.2219 0.5147 0.0297 0.033 Uiso 1 1 calc R . .
C73 C 1.1939(13) 0.8464(11) -0.0175(6) 0.032(3) Uani 1 1 d . . .
C74 C 1.1367(11) 0.9089(11) -0.0551(6) 0.027(3) Uani 1 1 d . . .
C75 C 0.9991(12) 1.0583(12) -0.0926(6) 0.032(3) Uani 1 1 d . . .
C76 C 0.9867(11) 0.9719(11) -0.1388(5) 0.026(3) Uani 1 1 d . . .
C77 C 0.857(2) 1.1876(17) -0.0261(9) 0.072(6) Uani 1 1 d . . .
H77A H 0.8127 1.1151 -0.0229 0.108 Uiso 1 1 calc R . .
H77B H 0.7955 1.2409 -0.0271 0.108 Uiso 1 1 calc R . .
H77C H 0.9194 1.2102 0.0084 0.108 Uiso 1 1 calc R . .
C78 C 0.9682(13) 0.9164(13) -0.2644(6) 0.038(3) Uani 1 1 d . . .
H78A H 1.0396 0.9714 -0.2674 0.057 Uiso 1 1 calc R . .
H78B H 0.9138 0.9032 -0.3022 0.057 Uiso 1 1 calc R . .
H78C H 0.9995 0.8478 -0.2560 0.057 Uiso 1 1 calc R . .
C79 C 0.7864(11) 0.3267(10) 0.1411(5) 0.020(2) Uani 1 1 d . . .
H79 H 0.7799 0.3056 0.0992 0.025 Uiso 1 1 calc R . .
C80 C 0.8096(10) 0.2426(10) 0.1804(6) 0.022(2) Uani 1 1 d . . .
C81 C 0.8191(10) 0.2611(10) 0.2443(5) 0.022(3) Uani 1 1 d . . .
C82 C 0.8510(11) 0.1736(11) 0.2778(6) 0.029(3) Uani 1 1 d . . .
H82 H 0.8656 0.1871 0.3200 0.035 Uiso 1 1 calc R . .
C83 C 0.8603(12) 0.0704(11) 0.2484(6) 0.032(3) Uani 1 1 d . . .
H83 H 0.8806 0.0133 0.2706 0.039 Uiso 1 1 calc R . .
C84 C 0.8390(12) 0.0491(11) 0.1834(6) 0.036(3) Uani 1 1 d . . .
H84 H 0.8405 -0.0231 0.1639 0.043 Uiso 1 1 calc R . .
C85 C 0.8173(11) 0.1294(11) 0.1508(6) 0.030(3) Uani 1 1 d . . .
H85 H 0.8068 0.1142 0.1086 0.036 Uiso 1 1 calc R . .
C86 C 0.7447(10) 0.7283(10) 0.2389(6) 0.028(3) Uani 1 1 d . . .
H86 H 0.7367 0.7879 0.2167 0.033 Uiso 1 1 calc R . .
C87 C 0.7277(12) 0.7471(10) 0.3007(6) 0.029(3) Uani 1 1 d . . .
C88 C 0.7552(11) 0.6775(10) 0.3413(6) 0.026(3) Uani 1 1 d . . .
C89 C 0.7534(12) 0.7055(11) 0.4037(6) 0.029(3) Uani 1 1 d . . .
H89 H 0.7754 0.6569 0.4312 0.035 Uiso 1 1 calc R . .
C90 C 0.7159(13) 0.8130(11) 0.4234(7) 0.038(3) Uani 1 1 d . . .
H90 H 0.7113 0.8339 0.4647 0.046 Uiso 1 1 calc R . .
C91 C 0.6873(15) 0.8847(13) 0.3842(7) 0.045(4) Uani 1 1 d . . .
H91 H 0.6635 0.9539 0.3988 0.053 Uiso 1 1 calc R . .
C92 C 0.6928(13) 0.8568(11) 0.3224(7) 0.035(3) Uani 1 1 d . . .
H92 H 0.6746 0.9071 0.2954 0.042 Uiso 1 1 calc R . .
C93 C 0.7397(10) 0.5074(8) 0.1152(4) 0.022(2) Uani 1 1 d . . .
H93 H 0.6465 0.5093 0.1131 0.027 Uiso 1 1 calc R . .
C94 C 0.7736(11) 0.4787(10) 0.0519(5) 0.025(3) Uani 1 1 d . . .
C95 C 0.6825(13) 0.4556(11) 0.0045(5) 0.032(3) Uani 1 1 d . . .
H95 H 0.5966 0.4495 0.0122 0.039 Uiso 1 1 calc R . .
C96 C 0.7118(13) 0.4401(11) -0.0568(6) 0.037(3) Uani 1 1 d . . .
H96 H 0.6466 0.4266 -0.0888 0.045 Uiso 1 1 calc R . .
C97 C 0.8358(13) 0.4452(10) -0.0675(6) 0.038(3) Uani 1 1 d . . .
H97 H 0.8582 0.4386 -0.1072 0.045 Uiso 1 1 calc R . .
C98 C 0.9302(12) 0.4605(9) -0.0188(5) 0.032(2) Uani 1 1 d . . .
H98 H 1.0156 0.4581 -0.0261 0.039 Uiso 1 1 calc R . .
C99 C 0.9012(11) 0.4785(9) 0.0386(5) 0.027(2) Uani 1 1 d . . .
H99 H 0.9670 0.4912 0.0703 0.032 Uiso 1 1 calc R . .
C100 C 0.8045(9) 0.6216(8) 0.1454(4) 0.0224(19) Uani 1 1 d . . .
H100 H 0.8975 0.6189 0.1471 0.027 Uiso 1 1 calc R . .
C101 C 0.7752(10) 0.7131(10) 0.1100(5) 0.023(2) Uani 1 1 d . . .
C102 C 0.6487(11) 0.7435(10) 0.0972(5) 0.028(3) Uani 1 1 d . . .
H102 H 0.5804 0.7044 0.1126 0.034 Uiso 1 1 calc R . .
C103 C 0.6239(11) 0.8269(10) 0.0637(5) 0.029(2) Uani 1 1 d . . .
H103 H 0.5410 0.8465 0.0581 0.035 Uiso 1 1 calc R . .
C104 C 0.7272(11) 0.8838(10) 0.0374(5) 0.030(3) Uani 1 1 d . . .
H104 H 0.7105 0.9392 0.0134 0.035 Uiso 1 1 calc R . .
C105 C 0.8512(11) 0.8579(10) 0.0471(5) 0.027(3) Uani 1 1 d . . .
H105 H 0.9179 0.8957 0.0300 0.033 Uiso 1 1 calc R . .
C106 C 0.8750(11) 0.7731(10) 0.0832(5) 0.026(2) Uani 1 1 d . . .
H106 H 0.9586 0.7557 0.0898 0.031 Uiso 1 1 calc R . .
C107 C 1.1028(11) 0.5125(11) 0.2441(5) 0.027(3) Uani 1 1 d . . .
C108 C 1.4638(11) 0.4683(11) 0.2327(6) 0.028(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.860(10) . ?
Fe1 N2 1.899(11) . ?
Fe1 C53 1.964(12) . ?
Fe1 C54 1.975(13) . ?
Fe1 N4 1.997(11) . ?
Fe1 N3 2.004(11) . ?
Fe2 N10 1.867(11) . ?
Fe2 N9 1.915(10) . ?
Fe2 C108 1.959(12) . ?
Fe2 C107 1.963(12) . ?
Fe2 N12 1.971(12) . ?
Fe2 N11 1.978(12) . ?
Mn1 O4 1.866(8) . ?
Mn1 O3 1.883(8) . ?
Mn1 N5 1.978(10) . ?
Mn1 N6 1.999(9) . ?
Mn1 N8 2.293(10) 1_655 ?
Mn1 N7 2.307(9) . ?
Mn2 O8 1.880(8) . ?
Mn2 O7 1.901(8) . ?
Mn2 N14 1.969(10) . ?
Mn2 N13 1.989(10) . ?
Mn2 N16 2.216(10) 1_455 ?
Mn2 N15 2.255(9) . ?
N1 C1 1.392(16) . ?
N1 C13 1.419(16) . ?
N2 C7 1.358(18) . ?
N2 C14 1.400(16) . ?
N3 C12 1.336(18) . ?
N3 C8 1.344(18) . ?
N4 C6 1.338(17) . ?
N4 C2 1.365(18) . ?
N5 C25 1.335(15) . ?
N5 C39 1.477(13) . ?
N6 C32 1.282(15) . ?
N6 C46 1.454(14) . ?
N7 C53 1.160(15) . ?
N8 C54 1.131(15) . ?
N8 Mn1 2.293(10) 1_455 ?
N9 C55 1.318(17) . ?
N9 C67 1.346(18) . ?
N10 C61 1.356(18) . ?
N10 C68 1.382(16) . ?
N11 C62 1.295(18) . ?
N11 C66 1.390(18) . ?
N12 C60 1.337(18) . ?
N12 C56 1.383(18) . ?
N13 C79 1.246(15) . ?
N13 C93 1.539(13) . ?
N14 C86 1.334(14) . ?
N14 C100 1.472(13) . ?
N15 C107 1.124(15) . ?
N16 C108 1.128(15) . ?
N16 Mn2 2.216(10) 1_655 ?
O1 C1 1.231(16) . ?
O2 C7 1.210(17) . ?
O3 C27 1.312(14) . ?
O4 C34 1.280(15) . ?
O5 C55 1.205(16) . ?
O6 C61 1.265(19) . ?
O7 C81 1.284(14) . ?
O8 C88 1.390(15) . ?
S1 C16 1.769(15) . ?
S1 C19 1.772(14) . ?
S2 C19 1.756(14) . ?
S2 C17 1.806(12) . ?
S3 C22 1.733(14) . ?
S3 C20 1.751(13) . ?
S4 C20 1.755(13) . ?
S4 C21 1.767(13) . ?
S5 C21 1.726(14) . ?
S5 C23 1.740(17) . ?
S6 C22 1.773(14) . ?
S6 C24 1.810(16) . ?
S7 C70 1.705(14) . ?
S7 C73 1.770(14) . ?
S8 C73 1.739(14) . ?
S8 C71 1.765(12) . ?
S9 C74 1.746(13) . ?
S9 C76 1.749(13) . ?
S10 C74 1.757(14) . ?
S10 C75 1.770(13) . ?
S11 C77 1.706(19) . ?
S11 C75 1.722(14) . ?
S12 C76 1.759(12) . ?
S12 C78 1.796(13) . ?
C1 C2 1.45(2) . ?
C2 C3 1.402(19) . ?
C3 C4 1.36(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.26(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.45(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.448(19) . ?
C8 C9 1.39(2) . ?
C9 C10 1.46(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.33(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.402(18) . ?
C13 C14 1.407(18) . ?
C14 C15 1.418(18) . ?
C15 C16 1.354(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(18) . ?
C17 C18 1.358(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.317(18) . ?
C21 C22 1.333(19) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.418(18) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(17) . ?
C26 C31 1.433(17) . ?
C27 C28 1.407(18) . ?
C28 C29 1.407(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.350(19) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(18) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.420(17) . ?
C32 H32 0.9300 . ?
C33 C38 1.405(18) . ?
C33 C34 1.474(17) . ?
C34 C35 1.394(18) . ?
C35 C36 1.354(19) . ?
C35 H35 0.9300 . ?
C36 C37 1.37(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.35(2) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.482(15) . ?
C39 C46 1.530(13) . ?
C39 H39 0.9800 . ?
C40 C41 1.392(17) . ?
C40 C45 1.431(17) . ?
C41 C42 1.320(18) . ?
C41 H41 0.9300 . ?
C42 C43 1.377(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.404(18) . ?
C43 H43 0.9300 . ?
C44 C45 1.361(18) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.548(17) . ?
C46 H46 0.9800 . ?
C47 C52 1.358(18) . ?
C47 C48 1.386(19) . ?
C48 C49 1.410(19) . ?
C48 H48 0.9300 . ?
C49 C50 1.30(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.37(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.399(17) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C55 C56 1.507(18) . ?
C56 C57 1.41(2) . ?
C57 C58 1.38(2) . ?
C57 H57 0.9300 . ?
C58 C59 1.42(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.37(2) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.52(2) . ?
C62 C63 1.41(2) . ?
C63 C64 1.36(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.33(2) . ?
C64 H64 0.9300 . ?
C65 C66 1.36(2) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C72 1.430(18) . ?
C67 C68 1.474(19) . ?
C68 C69 1.363(19) . ?
C69 C70 1.445(18) . ?
C69 H69 0.9300 . ?
C70 C71 1.395(18) . ?
C71 C72 1.377(17) . ?
C72 H72 0.9300 . ?
C73 C74 1.342(17) . ?
C75 C76 1.362(18) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.448(17) . ?
C79 H79 0.9300 . ?
C80 C81 1.407(17) . ?
C80 C85 1.461(17) . ?
C81 C82 1.420(17) . ?
C82 C83 1.356(19) . ?
C82 H82 0.9300 . ?
C83 C84 1.433(19) . ?
C83 H83 0.9300 . ?
C84 C85 1.309(19) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 C87 1.396(18) . ?
C86 H86 0.9300 . ?
C87 C88 1.344(19) . ?
C87 C92 1.455(17) . ?
C88 C89 1.391(18) . ?
C89 C90 1.431(18) . ?
C89 H89 0.9300 . ?
C90 C91 1.34(2) . ?
C90 H90 0.9300 . ?
C91 C92 1.38(2) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C93 C94 1.491(16) . ?
C93 C100 1.522(13) . ?
C93 H93 0.9800 . ?
C94 C95 1.343(16) . ?
C94 C99 1.398(16) . ?
C95 C96 1.419(18) . ?
C95 H95 0.9300 . ?
C96 C97 1.342(18) . ?
C96 H96 0.9300 . ?
C97 C98 1.385(16) . ?
C97 H97 0.9300 . ?
C98 C99 1.336(16) . ?
C98 H98 0.9300 . ?
C99 H99 0.9300 . ?
C100 C101 1.481(16) . ?
C100 H100 0.9800 . ?
C101 C106 1.424(16) . ?
C101 C102 1.433(16) . ?
C102 C103 1.361(17) . ?
C102 H102 0.9300 . ?
C103 C104 1.429(15) . ?
C103 H103 0.9300 . ?
C104 C105 1.379(17) . ?
C104 H104 0.9300 . ?
C105 C106 1.411(16) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 84.2(5) . . ?
N1 Fe1 C53 90.8(5) . . ?
N2 Fe1 C53 89.0(5) . . ?
N1 Fe1 C54 96.0(5) . . ?
N2 Fe1 C54 95.4(5) . . ?
C53 Fe1 C54 172.2(6) . . ?
N1 Fe1 N4 82.7(5) . . ?
N2 Fe1 N4 166.4(4) . . ?
C53 Fe1 N4 87.7(5) . . ?
C54 Fe1 N4 89.4(5) . . ?
N1 Fe1 N3 165.7(5) . . ?
N2 Fe1 N3 81.4(5) . . ?
C53 Fe1 N3 88.6(4) . . ?
C54 Fe1 N3 85.7(5) . . ?
N4 Fe1 N3 111.6(5) . . ?
N10 Fe2 N9 83.8(5) . . ?
N10 Fe2 C108 93.8(5) . . ?
N9 Fe2 C108 93.3(5) . . ?
N10 Fe2 C107 90.5(5) . . ?
N9 Fe2 C107 92.2(5) . . ?
C108 Fe2 C107 173.4(5) . . ?
N10 Fe2 N12 165.9(4) . . ?
N9 Fe2 N12 82.2(5) . . ?
C108 Fe2 N12 89.2(5) . . ?
C107 Fe2 N12 87.9(5) . . ?
N10 Fe2 N11 81.6(5) . . ?
N9 Fe2 N11 165.4(5) . . ?
C108 Fe2 N11 86.8(5) . . ?
C107 Fe2 N11 88.8(5) . . ?
N12 Fe2 N11 112.4(5) . . ?
O4 Mn1 O3 93.1(4) . . ?
O4 Mn1 N5 173.9(4) . . ?
O3 Mn1 N5 92.7(4) . . ?
O4 Mn1 N6 92.0(4) . . ?
O3 Mn1 N6 174.9(4) . . ?
N5 Mn1 N6 82.2(4) . . ?
O4 Mn1 N8 93.2(4) . 1_655 ?
O3 Mn1 N8 93.2(4) . 1_655 ?
N5 Mn1 N8 88.3(4) . 1_655 ?
N6 Mn1 N8 86.1(4) . 1_655 ?
O4 Mn1 N7 93.5(4) . . ?
O3 Mn1 N7 88.2(4) . . ?
N5 Mn1 N7 84.9(4) . . ?
N6 Mn1 N7 91.9(4) . . ?
N8 Mn1 N7 173.1(4) 1_655 . ?
O8 Mn2 O7 93.0(4) . . ?
O8 Mn2 N14 93.2(4) . . ?
O7 Mn2 N14 172.5(4) . . ?
O8 Mn2 N13 175.8(4) . . ?
O7 Mn2 N13 91.2(4) . . ?
N14 Mn2 N13 82.7(4) . . ?
O8 Mn2 N16 92.0(4) . 1_455 ?
O7 Mn2 N16 94.8(4) . 1_455 ?
N14 Mn2 N16 89.3(4) . 1_455 ?
N13 Mn2 N16 86.9(4) . 1_455 ?
O8 Mn2 N15 92.8(4) . . ?
O7 Mn2 N15 86.7(4) . . ?
N14 Mn2 N15 88.7(4) . . ?
N13 Mn2 N15 88.2(4) . . ?
N16 Mn2 N15 174.9(4) 1_455 . ?
C1 N1 C13 124.4(11) . . ?
C1 N1 Fe1 119.0(9) . . ?
C13 N1 Fe1 115.7(8) . . ?
C7 N2 C14 126.8(12) . . ?
C7 N2 Fe1 118.9(9) . . ?
C14 N2 Fe1 113.4(8) . . ?
C12 N3 C8 118.9(12) . . ?
C12 N3 Fe1 130.0(10) . . ?
C8 N3 Fe1 111.1(8) . . ?
C6 N4 C2 120.2(12) . . ?
C6 N4 Fe1 128.7(10) . . ?
C2 N4 Fe1 111.0(9) . . ?
C25 N5 C39 122.3(10) . . ?
C25 N5 Mn1 124.7(8) . . ?
C39 N5 Mn1 112.5(7) . . ?
C32 N6 C46 121.1(9) . . ?
C32 N6 Mn1 124.9(8) . . ?
C46 N6 Mn1 112.6(6) . . ?
C53 N7 Mn1 153.0(10) . . ?
C54 N8 Mn1 153.8(10) . 1_455 ?
C55 N9 C67 125.8(11) . . ?
C55 N9 Fe2 119.7(9) . . ?
C67 N9 Fe2 113.6(9) . . ?
C61 N10 C68 122.9(12) . . ?
C61 N10 Fe2 119.6(10) . . ?
C68 N10 Fe2 116.9(9) . . ?
C62 N11 C66 116.3(12) . . ?
C62 N11 Fe2 114.2(9) . . ?
C66 N11 Fe2 129.4(11) . . ?
C60 N12 C56 114.1(13) . . ?
C60 N12 Fe2 133.7(11) . . ?
C56 N12 Fe2 112.1(9) . . ?
C79 N13 C93 120.4(9) . . ?
C79 N13 Mn2 127.4(8) . . ?
C93 N13 Mn2 112.1(7) . . ?
C86 N14 C100 124.1(10) . . ?
C86 N14 Mn2 123.1(8) . . ?
C100 N14 Mn2 112.7(7) . . ?
C107 N15 Mn2 163.2(11) . . ?
C108 N16 Mn2 166.8(11) . 1_655 ?
C27 O3 Mn1 127.1(8) . . ?
C34 O4 Mn1 132.0(8) . . ?
C81 O7 Mn2 130.0(8) . . ?
C88 O8 Mn2 126.2(7) . . ?
C16 S1 C19 93.7(7) . . ?
C19 S2 C17 94.2(6) . . ?
C22 S3 C20 95.0(6) . . ?
C20 S4 C21 96.1(6) . . ?
C21 S5 C23 101.4(6) . . ?
C22 S6 C24 98.0(7) . . ?
C70 S7 C73 92.5(6) . . ?
C73 S8 C71 94.1(6) . . ?
C74 S9 C76 95.0(6) . . ?
C74 S10 C75 95.4(6) . . ?
C77 S11 C75 103.3(8) . . ?
C76 S12 C78 102.8(6) . . ?
O1 C1 N1 126.7(13) . . ?
O1 C1 C2 123.8(12) . . ?
N1 C1 C2 109.5(12) . . ?
N4 C2 C3 121.4(13) . . ?
N4 C2 C1 117.6(12) . . ?
C3 C2 C1 121.0(13) . . ?
C4 C3 C2 116.2(14) . . ?
C4 C3 H3 121.9 . . ?
C2 C3 H3 121.9 . . ?
C5 C4 C3 123.7(15) . . ?
C5 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
C4 C5 C6 121.4(14) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N4 C6 C5 116.9(13) . . ?
N4 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
O2 C7 N2 125.4(12) . . ?
O2 C7 C8 124.9(13) . . ?
N2 C7 C8 109.6(12) . . ?
N3 C8 C9 121.2(13) . . ?
N3 C8 C7 118.4(12) . . ?
C9 C8 C7 120.4(14) . . ?
C8 C9 C10 118.7(15) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 116.9(14) . . ?
C11 C10 H10 121.5 . . ?
C9 C10 H10 121.5 . . ?
C10 C11 C12 121.2(14) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
N3 C12 C11 122.9(15) . . ?
N3 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C18 C13 C14 122.3(12) . . ?
C18 C13 N1 126.1(12) . . ?
C14 C13 N1 111.6(11) . . ?
N2 C14 C13 114.9(11) . . ?
N2 C14 C15 126.4(12) . . ?
C13 C14 C15 118.6(11) . . ?
C16 C15 C14 118.8(13) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 120.5(13) . . ?
C15 C16 S1 122.1(11) . . ?
C17 C16 S1 117.4(10) . . ?
C18 C17 C16 123.7(12) . . ?
C18 C17 S2 122.0(10) . . ?
C16 C17 S2 114.3(10) . . ?
C17 C18 C13 115.8(12) . . ?
C17 C18 H18 122.1 . . ?
C13 C18 H18 122.1 . . ?
C20 C19 S2 125.6(11) . . ?
C20 C19 S1 120.7(11) . . ?
S2 C19 S1 113.6(8) . . ?
C19 C20 S3 123.2(10) . . ?
C19 C20 S4 122.8(10) . . ?
S3 C20 S4 113.9(7) . . ?
C22 C21 S5 126.4(10) . . ?
C22 C21 S4 114.7(10) . . ?
S5 C21 S4 118.9(8) . . ?
C21 C22 S3 120.0(10) . . ?
C21 C22 S6 123.6(11) . . ?
S3 C22 S6 116.4(8) . . ?
S5 C23 H23A 109.5 . . ?
S5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S6 C24 H24A 109.5 . . ?
S6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 123.7(12) . . ?
N5 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C27 C26 C25 123.4(11) . . ?
C27 C26 C31 119.6(11) . . ?
C25 C26 C31 116.1(12) . . ?
O3 C27 C26 125.5(11) . . ?
O3 C27 C28 116.6(11) . . ?
C26 C27 C28 117.9(12) . . ?
C29 C28 C27 121.2(12) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 121.0(12) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.5(12) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C26 120.8(12) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
N6 C32 C33 125.9(11) . . ?
N6 C32 H32 117.0 . . ?
C33 C32 H32 117.0 . . ?
C38 C33 C32 119.1(12) . . ?
C38 C33 C34 117.9(12) . . ?
C32 C33 C34 123.0(11) . . ?
O4 C34 C35 123.1(11) . . ?
O4 C34 C33 121.5(11) . . ?
C35 C34 C33 115.5(12) . . ?
C36 C35 C34 123.4(13) . . ?
C36 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
C35 C36 C37 121.0(13) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 119.8(14) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C33 122.3(14) . . ?
C37 C38 H38 118.8 . . ?
C33 C38 H38 118.8 . . ?
N5 C39 C40 118.5(9) . . ?
N5 C39 C46 104.8(8) . . ?
C40 C39 C46 113.5(8) . . ?
N5 C39 H39 106.4 . . ?
C40 C39 H39 106.4 . . ?
C46 C39 H39 106.4 . . ?
C41 C40 C45 115.0(11) . . ?
C41 C40 C39 121.6(11) . . ?
C45 C40 C39 122.8(11) . . ?
C42 C41 C40 126.1(13) . . ?
C42 C41 H41 117.0 . . ?
C40 C41 H41 117.0 . . ?
C41 C42 C43 119.2(13) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C44 118.1(12) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C45 C44 C43 122.4(13) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C44 C45 C40 119.2(12) . . ?
C44 C45 H45 120.4 . . ?
C40 C45 H45 120.4 . . ?
N6 C46 C39 108.7(8) . . ?
N6 C46 C47 114.5(8) . . ?
C39 C46 C47 109.4(9) . . ?
N6 C46 H46 108.0 . . ?
C39 C46 H46 108.0 . . ?
C47 C46 H46 108.0 . . ?
C52 C47 C48 120.6(13) . . ?
C52 C47 C46 121.8(11) . . ?
C48 C47 C46 117.6(12) . . ?
C47 C48 C49 117.9(14) . . ?
C47 C48 H48 121.1 . . ?
C49 C48 H48 121.1 . . ?
C50 C49 C48 122.8(15) . . ?
C50 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C49 C50 C51 118.4(14) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C50 C51 C52 122.2(15) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C47 C52 C51 117.9(14) . . ?
C47 C52 H52 121.1 . . ?
C51 C52 H52 121.1 . . ?
N7 C53 Fe1 174.2(11) . . ?
N8 C54 Fe1 175.9(12) . . ?
O5 C55 N9 131.5(12) . . ?
O5 C55 C56 118.4(13) . . ?
N9 C55 C56 110.1(11) . . ?
N12 C56 C57 121.9(13) . . ?
N12 C56 C55 115.5(12) . . ?
C57 C56 C55 122.6(13) . . ?
C58 C57 C56 122.2(15) . . ?
C58 C57 H57 118.9 . . ?
C56 C57 H57 118.9 . . ?
C57 C58 C59 115.0(15) . . ?
C57 C58 H58 122.5 . . ?
C59 C58 H58 122.5 . . ?
C60 C59 C58 119.3(14) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
N12 C60 C59 127.3(15) . . ?
N12 C60 H60 116.3 . . ?
C59 C60 H60 116.3 . . ?
O6 C61 N10 128.4(13) . . ?
O6 C61 C62 123.1(13) . . ?
N10 C61 C62 108.6(14) . . ?
N11 C62 C63 124.7(13) . . ?
N11 C62 C61 115.7(12) . . ?
C63 C62 C61 119.6(14) . . ?
C64 C63 C62 116.9(16) . . ?
C64 C63 H63 121.6 . . ?
C62 C63 H63 121.6 . . ?
C65 C64 C63 119.8(14) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 121.5(14) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C65 C66 N11 120.7(15) . . ?
C65 C66 H66 119.6 . . ?
N11 C66 H66 119.6 . . ?
N9 C67 C72 127.1(12) . . ?
N9 C67 C68 115.4(12) . . ?
C72 C67 C68 117.4(12) . . ?
C69 C68 N10 129.2(13) . . ?
C69 C68 C67 120.8(12) . . ?
N10 C68 C67 110.0(12) . . ?
C68 C69 C70 120.6(13) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C71 C70 C69 118.0(12) . . ?
C71 C70 S7 120.2(10) . . ?
C69 C70 S7 121.8(11) . . ?
C72 C71 C70 123.3(12) . . ?
C72 C71 S8 123.6(10) . . ?
C70 C71 S8 113.1(10) . . ?
C71 C72 C67 119.7(12) . . ?
C71 C72 H72 120.1 . . ?
C67 C72 H72 120.1 . . ?
C74 C73 S8 125.5(11) . . ?
C74 C73 S7 119.9(11) . . ?
S8 C73 S7 114.4(7) . . ?
C73 C74 S9 123.9(11) . . ?
C73 C74 S10 121.3(10) . . ?
S9 C74 S10 114.6(7) . . ?
C76 C75 S11 127.7(10) . . ?
C76 C75 S10 115.2(10) . . ?
S11 C75 S10 116.8(8) . . ?
C75 C76 S9 118.4(9) . . ?
C75 C76 S12 121.9(10) . . ?
S9 C76 S12 119.6(7) . . ?
S11 C77 H77A 109.5 . . ?
S11 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
S11 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
S12 C78 H78A 109.5 . . ?
S12 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
S12 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N13 C79 C80 123.8(11) . . ?
N13 C79 H79 118.1 . . ?
C80 C79 H79 118.1 . . ?
C81 C80 C79 124.7(11) . . ?
C81 C80 C85 118.2(11) . . ?
C79 C80 C85 117.1(11) . . ?
O7 C81 C80 122.9(11) . . ?
O7 C81 C82 117.8(11) . . ?
C80 C81 C82 119.2(12) . . ?
C83 C82 C81 120.3(13) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C82 C83 C84 120.2(12) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C85 C84 C83 121.2(13) . . ?
C85 C84 H84 119.4 . . ?
C83 C84 H84 119.4 . . ?
C84 C85 C80 120.5(13) . . ?
C84 C85 H85 119.7 . . ?
C80 C85 H85 119.7 . . ?
N14 C86 C87 126.3(12) . . ?
N14 C86 H86 116.9 . . ?
C87 C86 H86 116.9 . . ?
C88 C87 C86 124.8(12) . . ?
C88 C87 C92 118.9(12) . . ?
C86 C87 C92 115.8(12) . . ?
C87 C88 O8 123.9(11) . . ?
C87 C88 C89 123.2(12) . . ?
O8 C88 C89 112.9(12) . . ?
C88 C89 C90 116.3(13) . . ?
C88 C89 H89 121.8 . . ?
C90 C89 H89 121.8 . . ?
C91 C90 C89 122.2(13) . . ?
C91 C90 H90 118.9 . . ?
C89 C90 H90 118.9 . . ?
C90 C91 C92 120.7(14) . . ?
C90 C91 H91 119.6 . . ?
C92 C91 H91 119.6 . . ?
C91 C92 C87 118.6(14) . . ?
C91 C92 H92 120.7 . . ?
C87 C92 H92 120.7 . . ?
C94 C93 C100 112.9(8) . . ?
C94 C93 N13 115.6(9) . . ?
C100 C93 N13 104.7(8) . . ?
C94 C93 H93 107.8 . . ?
C100 C93 H93 107.8 . . ?
N13 C93 H93 107.8 . . ?
C95 C94 C99 116.7(11) . . ?
C95 C94 C93 121.2(11) . . ?
C99 C94 C93 122.1(10) . . ?
C94 C95 C96 122.7(12) . . ?
C94 C95 H95 118.6 . . ?
C96 C95 H95 118.6 . . ?
C97 C96 C95 118.4(12) . . ?
C97 C96 H96 120.8 . . ?
C95 C96 H96 120.8 . . ?
C96 C97 C98 119.3(12) . . ?
C96 C97 H97 120.4 . . ?
C98 C97 H97 120.4 . . ?
C99 C98 C97 121.4(12) . . ?
C99 C98 H98 119.3 . . ?
C97 C98 H98 119.3 . . ?
C98 C99 C94 121.2(10) . . ?
C98 C99 H99 119.4 . . ?
C94 C99 H99 119.4 . . ?
N14 C100 C101 116.2(8) . . ?
N14 C100 C93 106.4(8) . . ?
C101 C100 C93 112.6(8) . . ?
N14 C100 H100 107.1 . . ?
C101 C100 H100 107.1 . . ?
C93 C100 H100 107.1 . . ?
C106 C101 C102 115.7(11) . . ?
C106 C101 C100 120.0(10) . . ?
C102 C101 C100 124.2(10) . . ?
C103 C102 C101 123.1(11) . . ?
C103 C102 H102 118.4 . . ?
C101 C102 H102 118.4 . . ?
C102 C103 C104 118.9(11) . . ?
C102 C103 H103 120.6 . . ?
C104 C103 H103 120.6 . . ?
C105 C104 C103 121.2(11) . . ?
C105 C104 H104 119.4 . . ?
C103 C104 H104 119.4 . . ?
C104 C105 C106 118.8(11) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 H105 120.6 . . ?
C105 C106 C101 122.2(10) . . ?
C105 C106 H106 118.9 . . ?
C101 C106 H106 118.9 . . ?
N15 C107 Fe2 176.1(11) . . ?
N16 C108 Fe2 172.3(13) . . ?

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
N2 Fe1 N1 C1 171.3(9) . . . . ?
C53 Fe1 N1 C1 82.4(10) . . . . ?
C54 Fe1 N1 C1 -93.9(10) . . . . ?
N4 Fe1 N1 C1 -5.2(9) . . . . ?
N3 Fe1 N1 C1 170.1(15) . . . . ?
N2 Fe1 N1 C13 1.5(8) . . . . ?
C53 Fe1 N1 C13 -87.5(9) . . . . ?
C54 Fe1 N1 C13 96.3(9) . . . . ?
N4 Fe1 N1 C13 -175.1(9) . . . . ?
N3 Fe1 N1 C13 0(2) . . . . ?
N1 Fe1 N2 C7 -172.7(9) . . . . ?
C53 Fe1 N2 C7 -81.8(9) . . . . ?
C54 Fe1 N2 C7 91.8(10) . . . . ?
N4 Fe1 N2 C7 -158.0(16) . . . . ?
N3 Fe1 N2 C7 7.0(9) . . . . ?
N1 Fe1 N2 C14 -3.5(8) . . . . ?
C53 Fe1 N2 C14 87.4(9) . . . . ?
C54 Fe1 N2 C14 -99.1(9) . . . . ?
N4 Fe1 N2 C14 11(2) . . . . ?
N3 Fe1 N2 C14 176.1(9) . . . . ?
N1 Fe1 N3 C12 177.8(15) . . . . ?
N2 Fe1 N3 C12 176.5(12) . . . . ?
C53 Fe1 N3 C12 -94.2(11) . . . . ?
C54 Fe1 N3 C12 80.4(11) . . . . ?
N4 Fe1 N3 C12 -7.2(12) . . . . ?
N1 Fe1 N3 C8 -2(2) . . . . ?
N2 Fe1 N3 C8 -3.4(8) . . . . ?
C53 Fe1 N3 C8 85.9(9) . . . . ?
C54 Fe1 N3 C8 -99.5(9) . . . . ?
N4 Fe1 N3 C8 172.9(8) . . . . ?
N1 Fe1 N4 C6 180.0(12) . . . . ?
N2 Fe1 N4 C6 165.2(17) . . . . ?
C53 Fe1 N4 C6 88.9(12) . . . . ?
C54 Fe1 N4 C6 -83.8(12) . . . . ?
N3 Fe1 N4 C6 1.3(12) . . . . ?
N1 Fe1 N4 C2 3.2(8) . . . . ?
N2 Fe1 N4 C2 -12(2) . . . . ?
C53 Fe1 N4 C2 -87.9(9) . . . . ?
C54 Fe1 N4 C2 99.4(9) . . . . ?
N3 Fe1 N4 C2 -175.5(8) . . . . ?
O4 Mn1 N5 C25 -174(3) . . . . ?
O3 Mn1 N5 C25 -11.3(9) . . . . ?
N6 Mn1 N5 C25 168.2(9) . . . . ?
N8 Mn1 N5 C25 81.9(9) 1_655 . . . ?
N7 Mn1 N5 C25 -99.2(9) . . . . ?
O4 Mn1 N5 C39 -2(4) . . . . ?
O3 Mn1 N5 C39 160.3(7) . . . . ?
N6 Mn1 N5 C39 -20.3(7) . . . . ?
N8 Mn1 N5 C39 -106.6(7) 1_655 . . . ?
N7 Mn1 N5 C39 72.3(7) . . . . ?
O4 Mn1 N6 C32 8.1(10) . . . . ?
O3 Mn1 N6 C32 -167(4) . . . . ?
N5 Mn1 N6 C32 -173.8(10) . . . . ?
N8 Mn1 N6 C32 -85.0(9) 1_655 . . . ?
N7 Mn1 N6 C32 101.6(9) . . . . ?
O4 Mn1 N6 C46 174.5(7) . . . . ?
O3 Mn1 N6 C46 -1(5) . . . . ?
N5 Mn1 N6 C46 -7.3(7) . . . . ?
N8 Mn1 N6 C46 81.4(7) 1_655 . . . ?
N7 Mn1 N6 C46 -91.9(7) . . . . ?
O4 Mn1 N7 C53 -116(2) . . . . ?
O3 Mn1 N7 C53 -23(2) . . . . ?
N5 Mn1 N7 C53 70(2) . . . . ?
N6 Mn1 N7 C53 152(2) . . . . ?
N8 Mn1 N7 C53 79(4) 1_655 . . . ?
N10 Fe2 N9 C55 -172.1(9) . . . . ?
C108 Fe2 N9 C55 94.4(9) . . . . ?
C107 Fe2 N9 C55 -81.9(10) . . . . ?
N12 Fe2 N9 C55 5.6(9) . . . . ?
N11 Fe2 N9 C55 -175.5(15) . . . . ?
N10 Fe2 N9 C67 -2.2(8) . . . . ?
C108 Fe2 N9 C67 -95.6(9) . . . . ?
C107 Fe2 N9 C67 88.1(9) . . . . ?
N12 Fe2 N9 C67 175.6(9) . . . . ?
N11 Fe2 N9 C67 -6(2) . . . . ?
N9 Fe2 N10 C61 175.7(10) . . . . ?
C108 Fe2 N10 C61 -91.4(10) . . . . ?
C107 Fe2 N10 C61 83.6(10) . . . . ?
N12 Fe2 N10 C61 166.6(16) . . . . ?
N11 Fe2 N10 C61 -5.2(9) . . . . ?
N9 Fe2 N10 C68 4.4(9) . . . . ?
C108 Fe2 N10 C68 97.4(9) . . . . ?
C107 Fe2 N10 C68 -87.7(9) . . . . ?
N12 Fe2 N10 C68 -5(2) . . . . ?
N11 Fe2 N10 C68 -176.4(9) . . . . ?
N10 Fe2 N11 C62 2.4(9) . . . . ?
N9 Fe2 N11 C62 6(2) . . . . ?
C108 Fe2 N11 C62 96.7(9) . . . . ?
C107 Fe2 N11 C62 -88.2(10) . . . . ?
N12 Fe2 N11 C62 -175.4(8) . . . . ?
N10 Fe2 N11 C66 -175.4(11) . . . . ?
N9 Fe2 N11 C66 -172.0(14) . . . . ?
C108 Fe2 N11 C66 -81.1(11) . . . . ?
C107 Fe2 N11 C66 94.0(11) . . . . ?
N12 Fe2 N11 C66 6.8(12) . . . . ?
N10 Fe2 N12 C60 -176.2(16) . . . . ?
N9 Fe2 N12 C60 174.8(13) . . . . ?
C108 Fe2 N12 C60 81.3(13) . . . . ?
C107 Fe2 N12 C60 -92.8(13) . . . . ?
N11 Fe2 N12 C60 -4.9(14) . . . . ?
N10 Fe2 N12 C56 6(2) . . . . ?
N9 Fe2 N12 C56 -2.7(8) . . . . ?
C108 Fe2 N12 C56 -96.1(8) . . . . ?
C107 Fe2 N12 C56 89.8(8) . . . . ?
N11 Fe2 N12 C56 177.6(7) . . . . ?
O8 Mn2 N13 C79 -171(5) . . . . ?
O7 Mn2 N13 C79 -1.3(10) . . . . ?
N14 Mn2 N13 C79 174.3(10) . . . . ?
N16 Mn2 N13 C79 -96.0(10) 1_455 . . . ?
N15 Mn2 N13 C79 85.3(10) . . . . ?
O8 Mn2 N13 C93 4(6) . . . . ?
O7 Mn2 N13 C93 174.0(7) . . . . ?
N14 Mn2 N13 C93 -10.4(7) . . . . ?
N16 Mn2 N13 C93 79.3(7) 1_455 . . . ?
N15 Mn2 N13 C93 -99.3(7) . . . . ?
O8 Mn2 N14 C86 -13.1(9) . . . . ?
O7 Mn2 N14 C86 -158(3) . . . . ?
N13 Mn2 N14 C86 165.9(9) . . . . ?
N16 Mn2 N14 C86 78.9(9) 1_455 . . . ?
N15 Mn2 N14 C86 -105.8(9) . . . . ?
O8 Mn2 N14 C100 162.6(7) . . . . ?
O7 Mn2 N14 C100 18(3) . . . . ?
N13 Mn2 N14 C100 -18.5(7) . . . . ?
N16 Mn2 N14 C100 -105.5(7) 1_455 . . . ?
N15 Mn2 N14 C100 69.8(7) . . . . ?
O8 Mn2 N15 C107 123(3) . . . . ?
O7 Mn2 N15 C107 30(3) . . . . ?
N14 Mn2 N15 C107 -144(3) . . . . ?
N13 Mn2 N15 C107 -61(3) . . . . ?
N16 Mn2 N15 C107 -76(6) 1_455 . . . ?
O4 Mn1 O3 C27 -168.4(8) . . . . ?
N5 Mn1 O3 C27 13.4(9) . . . . ?
N6 Mn1 O3 C27 7(5) . . . . ?
N8 Mn1 O3 C27 -75.0(9) 1_655 . . . ?
N7 Mn1 O3 C27 98.2(9) . . . . ?
O3 Mn1 O4 C34 177.4(10) . . . . ?
N5 Mn1 O4 C34 -20(4) . . . . ?
N6 Mn1 O4 C34 -2.2(11) . . . . ?
N8 Mn1 O4 C34 84.0(10) 1_655 . . . ?
N7 Mn1 O4 C34 -94.2(10) . . . . ?
O8 Mn2 O7 C81 -178.3(9) . . . . ?
N14 Mn2 O7 C81 -34(3) . . . . ?
N13 Mn2 O7 C81 2.4(9) . . . . ?
N16 Mn2 O7 C81 89.5(9) 1_455 . . . ?
N15 Mn2 O7 C81 -85.7(9) . . . . ?
O7 Mn2 O8 C88 -169.4(8) . . . . ?
N14 Mn2 O8 C88 14.9(8) . . . . ?
N13 Mn2 O8 C88 0(6) . . . . ?
N16 Mn2 O8 C88 -74.5(9) 1_455 . . . ?
N15 Mn2 O8 C88 103.8(8) . . . . ?
C13 N1 C1 O1 -3(2) . . . . ?
Fe1 N1 C1 O1 -172.0(11) . . . . ?
C13 N1 C1 C2 174.7(11) . . . . ?
Fe1 N1 C1 C2 5.8(14) . . . . ?
C6 N4 C2 C3 3.3(19) . . . . ?
Fe1 N4 C2 C3 -179.7(10) . . . . ?
C6 N4 C2 C1 -178.1(12) . . . . ?
Fe1 N4 C2 C1 -1.0(14) . . . . ?
O1 C1 C2 N4 175.1(12) . . . . ?
N1 C1 C2 N4 -2.8(16) . . . . ?
O1 C1 C2 C3 -6(2) . . . . ?
N1 C1 C2 C3 175.9(11) . . . . ?
N4 C2 C3 C4 0.8(19) . . . . ?
C1 C2 C3 C4 -177.9(12) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C2 N4 C6 C5 -4.5(19) . . . . ?
Fe1 N4 C6 C5 179.0(9) . . . . ?
C4 C5 C6 N4 2(2) . . . . ?
C14 N2 C7 O2 6(2) . . . . ?
Fe1 N2 C7 O2 174.0(11) . . . . ?
C14 N2 C7 C8 -176.1(11) . . . . ?
Fe1 N2 C7 C8 -8.6(13) . . . . ?
C12 N3 C8 C9 -0.4(19) . . . . ?
Fe1 N3 C8 C9 179.5(11) . . . . ?
C12 N3 C8 C7 179.8(12) . . . . ?
Fe1 N3 C8 C7 -0.3(14) . . . . ?
O2 C7 C8 N3 -177.1(13) . . . . ?
N2 C7 C8 N3 5.4(16) . . . . ?
O2 C7 C8 C9 3(2) . . . . ?
N2 C7 C8 C9 -174.4(12) . . . . ?
N3 C8 C9 C10 -1(2) . . . . ?
C7 C8 C9 C10 179.3(13) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C8 N3 C12 C11 1.9(19) . . . . ?
Fe1 N3 C12 C11 -178.0(9) . . . . ?
C10 C11 C12 N3 -2(2) . . . . ?
C1 N1 C13 C18 9.3(19) . . . . ?
Fe1 N1 C13 C18 178.5(9) . . . . ?
C1 N1 C13 C14 -168.3(11) . . . . ?
Fe1 N1 C13 C14 0.9(13) . . . . ?
C7 N2 C14 C13 173.2(11) . . . . ?
Fe1 N2 C14 C13 5.0(13) . . . . ?
C7 N2 C14 C15 -3.4(19) . . . . ?
Fe1 N2 C14 C15 -171.5(10) . . . . ?
C18 C13 C14 N2 178.5(11) . . . . ?
N1 C13 C14 N2 -3.8(14) . . . . ?
C18 C13 C14 C15 -4.7(17) . . . . ?
N1 C13 C14 C15 173.0(10) . . . . ?
N2 C14 C15 C16 177.4(11) . . . . ?
C13 C14 C15 C16 0.9(18) . . . . ?
C14 C15 C16 C17 3.1(18) . . . . ?
C14 C15 C16 S1 -178.7(9) . . . . ?
C19 S1 C16 C15 167.0(11) . . . . ?
C19 S1 C16 C17 -14.7(11) . . . . ?
C15 C16 C17 C18 -3.9(19) . . . . ?
S1 C16 C17 C18 177.8(10) . . . . ?
C15 C16 C17 S2 177.8(10) . . . . ?
S1 C16 C17 S2 -0.5(13) . . . . ?
C19 S2 C17 C18 -162.8(11) . . . . ?
C19 S2 C17 C16 15.6(10) . . . . ?
C16 C17 C18 C13 0.2(18) . . . . ?
S2 C17 C18 C13 178.4(9) . . . . ?
C14 C13 C18 C17 4.0(17) . . . . ?
N1 C13 C18 C17 -173.3(11) . . . . ?
C17 S2 C19 C20 151.2(12) . . . . ?
C17 S2 C19 S1 -25.6(8) . . . . ?
C16 S1 C19 C20 -151.6(12) . . . . ?
C16 S1 C19 S2 25.3(8) . . . . ?
S2 C19 C20 S3 -175.2(8) . . . . ?
S1 C19 C20 S3 1.4(16) . . . . ?
S2 C19 C20 S4 9.6(18) . . . . ?
S1 C19 C20 S4 -173.9(7) . . . . ?
C22 S3 C20 C19 178.6(12) . . . . ?
C22 S3 C20 S4 -5.7(8) . . . . ?
C21 S4 C20 C19 -177.8(11) . . . . ?
C21 S4 C20 S3 6.6(8) . . . . ?
C23 S5 C21 C22 -137.0(13) . . . . ?
C23 S5 C21 S4 42.3(10) . . . . ?
C20 S4 C21 C22 -5.1(11) . . . . ?
C20 S4 C21 S5 175.6(8) . . . . ?
S5 C21 C22 S3 -178.8(8) . . . . ?
S4 C21 C22 S3 1.9(15) . . . . ?
S5 C21 C22 S6 2.1(18) . . . . ?
S4 C21 C22 S6 -177.2(7) . . . . ?
C20 S3 C22 C21 2.4(12) . . . . ?
C20 S3 C22 S6 -178.5(8) . . . . ?
C24 S6 C22 C21 -123.5(13) . . . . ?
C24 S6 C22 S3 57.4(10) . . . . ?
C39 N5 C25 C26 -171.1(11) . . . . ?
Mn1 N5 C25 C26 -0.3(16) . . . . ?
N5 C25 C26 C27 15.2(19) . . . . ?
N5 C25 C26 C31 -175.5(11) . . . . ?
Mn1 O3 C27 C26 -3.8(16) . . . . ?
Mn1 O3 C27 C28 174.4(8) . . . . ?
C25 C26 C27 O3 -13.6(19) . . . . ?
C31 C26 C27 O3 177.5(10) . . . . ?
C25 C26 C27 C28 168.2(11) . . . . ?
C31 C26 C27 C28 -0.7(16) . . . . ?
O3 C27 C28 C29 -176.5(10) . . . . ?
C26 C27 C28 C29 1.9(17) . . . . ?
C27 C28 C29 C30 -2.0(19) . . . . ?
C28 C29 C30 C31 0.8(19) . . . . ?
C29 C30 C31 C26 0.4(18) . . . . ?
C27 C26 C31 C30 -0.5(17) . . . . ?
C25 C26 C31 C30 -170.2(11) . . . . ?
C46 N6 C32 C33 -174.4(11) . . . . ?
Mn1 N6 C32 C33 -9.0(17) . . . . ?
N6 C32 C33 C38 -177.9(12) . . . . ?
N6 C32 C33 C34 2.2(19) . . . . ?
Mn1 O4 C34 C35 176.7(8) . . . . ?
Mn1 O4 C34 C33 -2.9(17) . . . . ?
C38 C33 C34 O4 -175.6(11) . . . . ?
C32 C33 C34 O4 4.3(18) . . . . ?
C38 C33 C34 C35 4.8(16) . . . . ?
C32 C33 C34 C35 -175.3(11) . . . . ?
O4 C34 C35 C36 178.6(12) . . . . ?
C33 C34 C35 C36 -1.8(17) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C36 C37 C38 C33 4(2) . . . . ?
C32 C33 C38 C37 174.1(13) . . . . ?
C34 C33 C38 C37 -6.0(19) . . . . ?
C25 N5 C39 C40 -19.1(15) . . . . ?
Mn1 N5 C39 C40 169.1(7) . . . . ?
C25 N5 C39 C46 -146.9(10) . . . . ?
Mn1 N5 C39 C46 41.3(9) . . . . ?
N5 C39 C40 C41 113.9(12) . . . . ?
C46 C39 C40 C41 -122.5(12) . . . . ?
N5 C39 C40 C45 -75.0(14) . . . . ?
C46 C39 C40 C45 48.6(14) . . . . ?
C45 C40 C41 C42 0.7(18) . . . . ?
C39 C40 C41 C42 172.5(11) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C41 C42 C43 C44 -0.1(18) . . . . ?
C42 C43 C44 C45 -0.8(19) . . . . ?
C43 C44 C45 C40 1.7(19) . . . . ?
C41 C40 C45 C44 -1.5(17) . . . . ?
C39 C40 C45 C44 -173.2(11) . . . . ?
C32 N6 C46 C39 -160.9(10) . . . . ?
Mn1 N6 C46 C39 32.0(10) . . . . ?
C32 N6 C46 C47 -38.3(14) . . . . ?
Mn1 N6 C46 C47 154.6(8) . . . . ?
N5 C39 C46 N6 -46.3(10) . . . . ?
C40 C39 C46 N6 -177.1(9) . . . . ?
N5 C39 C46 C47 -171.9(9) . . . . ?
C40 C39 C46 C47 57.3(12) . . . . ?
N6 C46 C47 C52 -76.8(14) . . . . ?
C39 C46 C47 C52 45.4(14) . . . . ?
N6 C46 C47 C48 104.5(13) . . . . ?
C39 C46 C47 C48 -133.3(12) . . . . ?
C52 C47 C48 C49 -4(2) . . . . ?
C46 C47 C48 C49 175.0(11) . . . . ?
C47 C48 C49 C50 2(2) . . . . ?
C48 C49 C50 C51 -2(2) . . . . ?
C49 C50 C51 C52 3(2) . . . . ?
C48 C47 C52 C51 5(2) . . . . ?
C46 C47 C52 C51 -174.0(11) . . . . ?
C50 C51 C52 C47 -4(2) . . . . ?
Mn1 N7 C53 Fe1 -112(11) . . . . ?
N1 Fe1 C53 N7 25(11) . . . . ?
N2 Fe1 C53 N7 -59(11) . . . . ?
C54 Fe1 C53 N7 177(9) . . . . ?
N4 Fe1 C53 N7 108(11) . . . . ?
N3 Fe1 C53 N7 -140(11) . . . . ?
Mn1 N8 C54 Fe1 -30(19) 1_455 . . . ?
N1 Fe1 C54 N8 -78(17) . . . . ?
N2 Fe1 C54 N8 7(17) . . . . ?
C53 Fe1 C54 N8 131(16) . . . . ?
N4 Fe1 C54 N8 -161(17) . . . . ?
N3 Fe1 C54 N8 88(17) . . . . ?
C67 N9 C55 O5 3(2) . . . . ?
Fe2 N9 C55 O5 171.3(12) . . . . ?
C67 N9 C55 C56 -175.4(11) . . . . ?
Fe2 N9 C55 C56 -6.7(13) . . . . ?
C60 N12 C56 C57 3.4(17) . . . . ?
Fe2 N12 C56 C57 -178.7(9) . . . . ?
C60 N12 C56 C55 -178.0(11) . . . . ?
Fe2 N12 C56 C55 0.0(13) . . . . ?
O5 C55 C56 N12 -174.2(11) . . . . ?
N9 C55 C56 N12 4.2(15) . . . . ?
O5 C55 C56 C57 4.4(19) . . . . ?
N9 C55 C56 C57 -177.2(11) . . . . ?
N12 C56 C57 C58 -3.2(19) . . . . ?
C55 C56 C57 C58 178.2(12) . . . . ?
C56 C57 C58 C59 3(2) . . . . ?
C57 C58 C59 C60 -3(2) . . . . ?
C56 N12 C60 C59 -4(2) . . . . ?
Fe2 N12 C60 C59 178.8(11) . . . . ?
C58 C59 C60 N12 4(2) . . . . ?
C68 N10 C61 O6 -4(2) . . . . ?
Fe2 N10 C61 O6 -174.8(12) . . . . ?
C68 N10 C61 C62 177.0(10) . . . . ?
Fe2 N10 C61 C62 6.3(14) . . . . ?
C66 N11 C62 C63 -2.1(19) . . . . ?
Fe2 N11 C62 C63 179.8(11) . . . . ?
C66 N11 C62 C61 178.4(12) . . . . ?
Fe2 N11 C62 C61 0.3(14) . . . . ?
O6 C61 C62 N11 177.0(13) . . . . ?
N10 C61 C62 N11 -4.0(16) . . . . ?
O6 C61 C62 C63 -3(2) . . . . ?
N10 C61 C62 C63 176.4(11) . . . . ?
N11 C62 C63 C64 2(2) . . . . ?
C61 C62 C63 C64 -178.3(13) . . . . ?
C62 C63 C64 C65 -1(2) . . . . ?
C63 C64 C65 C66 0(2) . . . . ?
C64 C65 C66 N11 0(2) . . . . ?
C62 N11 C66 C65 0.8(18) . . . . ?
Fe2 N11 C66 C65 178.6(9) . . . . ?
C55 N9 C67 C72 -8(2) . . . . ?
Fe2 N9 C67 C72 -177.7(10) . . . . ?
C55 N9 C67 C68 169.0(11) . . . . ?
Fe2 N9 C67 C68 -0.2(13) . . . . ?
C61 N10 C68 C69 0(2) . . . . ?
Fe2 N10 C68 C69 171.3(11) . . . . ?
C61 N10 C68 C67 -176.4(11) . . . . ?
Fe2 N10 C68 C67 -5.5(12) . . . . ?
N9 C67 C68 C69 -173.5(11) . . . . ?
C72 C67 C68 C69 4.2(17) . . . . ?
N9 C67 C68 N10 3.6(14) . . . . ?
C72 C67 C68 N10 -178.7(10) . . . . ?
N10 C68 C69 C70 -177.9(11) . . . . ?
C67 C68 C69 C70 -1.4(18) . . . . ?
C68 C69 C70 C71 -1.8(18) . . . . ?
C68 C69 C70 S7 179.0(10) . . . . ?
C73 S7 C70 C71 11.7(11) . . . . ?
C73 S7 C70 C69 -169.2(11) . . . . ?
C69 C70 C71 C72 2.3(18) . . . . ?
S7 C70 C71 C72 -178.5(10) . . . . ?
C69 C70 C71 S8 -176.6(9) . . . . ?
S7 C70 C71 S8 2.6(13) . . . . ?
C73 S8 C71 C72 165.5(11) . . . . ?
C73 S8 C71 C70 -15.7(10) . . . . ?
C70 C71 C72 C67 0.6(18) . . . . ?
S8 C71 C72 C67 179.3(9) . . . . ?
N9 C67 C72 C71 173.7(11) . . . . ?
C68 C67 C72 C71 -3.7(16) . . . . ?
C71 S8 C73 C74 -161.2(12) . . . . ?
C71 S8 C73 S7 23.8(8) . . . . ?
C70 S7 C73 C74 162.3(11) . . . . ?
C70 S7 C73 S8 -22.4(8) . . . . ?
S8 C73 C74 S9 -0.2(17) . . . . ?
S7 C73 C74 S9 174.5(7) . . . . ?
S8 C73 C74 S10 176.0(8) . . . . ?
S7 C73 C74 S10 -9.2(15) . . . . ?
C76 S9 C74 C73 165.8(11) . . . . ?
C76 S9 C74 S10 -10.7(8) . . . . ?
C75 S10 C74 C73 -164.8(11) . . . . ?
C75 S10 C74 S9 11.7(8) . . . . ?
C77 S11 C75 C76 127.4(14) . . . . ?
C77 S11 C75 S10 -59.2(11) . . . . ?
C74 S10 C75 C76 -8.4(11) . . . . ?
C74 S10 C75 S11 177.4(8) . . . . ?
S11 C75 C76 S9 175.8(8) . . . . ?
S10 C75 C76 S9 2.3(14) . . . . ?
S11 C75 C76 S12 -8.2(17) . . . . ?
S10 C75 C76 S12 178.3(7) . . . . ?
C74 S9 C76 C75 5.1(11) . . . . ?
C74 S9 C76 S12 -171.0(7) . . . . ?
C78 S12 C76 C75 139.0(11) . . . . ?
C78 S12 C76 S9 -45.0(9) . . . . ?
C93 N13 C79 C80 -175.2(9) . . . . ?
Mn2 N13 C79 C80 -0.2(17) . . . . ?
N13 C79 C80 C81 1.4(18) . . . . ?
N13 C79 C80 C85 178.3(11) . . . . ?
Mn2 O7 C81 C80 -2.0(16) . . . . ?
Mn2 O7 C81 C82 173.4(8) . . . . ?
C79 C80 C81 O7 -0.3(18) . . . . ?
C85 C80 C81 O7 -177.2(10) . . . . ?
C79 C80 C81 C82 -175.6(10) . . . . ?
C85 C80 C81 C82 7.5(16) . . . . ?
O7 C81 C82 C83 178.3(11) . . . . ?
C80 C81 C82 C83 -6.2(17) . . . . ?
C81 C82 C83 C84 0.5(18) . . . . ?
C82 C83 C84 C85 3.8(19) . . . . ?
C83 C84 C85 C80 -2.3(19) . . . . ?
C81 C80 C85 C84 -3.4(17) . . . . ?
C79 C80 C85 C84 179.5(11) . . . . ?
C100 N14 C86 C87 -171.9(11) . . . . ?
Mn2 N14 C86 C87 3.2(16) . . . . ?
N14 C86 C87 C88 11(2) . . . . ?
N14 C86 C87 C92 -177.0(11) . . . . ?
C86 C87 C88 O8 -9(2) . . . . ?
C92 C87 C88 O8 178.9(10) . . . . ?
C86 C87 C88 C89 171.1(12) . . . . ?
C92 C87 C88 C89 -0.8(19) . . . . ?
Mn2 O8 C88 C87 -6.8(15) . . . . ?
Mn2 O8 C88 C89 173.0(8) . . . . ?
C87 C88 C89 C90 2.1(18) . . . . ?
O8 C88 C89 C90 -177.7(10) . . . . ?
C88 C89 C90 C91 -1.8(19) . . . . ?
C89 C90 C91 C92 0(2) . . . . ?
C90 C91 C92 C87 1(2) . . . . ?
C88 C87 C92 C91 -1.0(19) . . . . ?
C86 C87 C92 C91 -173.6(13) . . . . ?
C79 N13 C93 C94 -24.3(14) . . . . ?
Mn2 N13 C93 C94 160.0(7) . . . . ?
C79 N13 C93 C100 -149.1(10) . . . . ?
Mn2 N13 C93 C100 35.1(9) . . . . ?
C100 C93 C94 C95 -122.0(12) . . . . ?
N13 C93 C94 C95 117.5(12) . . . . ?
C100 C93 C94 C99 55.7(14) . . . . ?
N13 C93 C94 C99 -64.9(14) . . . . ?
C99 C94 C95 C96 -4.8(18) . . . . ?
C93 C94 C95 C96 172.9(11) . . . . ?
C94 C95 C96 C97 2.2(19) . . . . ?
C95 C96 C97 C98 2.8(18) . . . . ?
C96 C97 C98 C99 -5.1(18) . . . . ?
C97 C98 C99 C94 2.4(17) . . . . ?
C95 C94 C99 C98 2.5(17) . . . . ?
C93 C94 C99 C98 -175.2(11) . . . . ?
C86 N14 C100 C101 -15.3(14) . . . . ?
Mn2 N14 C100 C101 169.1(7) . . . . ?
C86 N14 C100 C93 -141.5(10) . . . . ?
Mn2 N14 C100 C93 42.9(9) . . . . ?
C94 C93 C100 N14 -175.0(8) . . . . ?
N13 C93 C100 N14 -48.4(10) . . . . ?
C94 C93 C100 C101 56.6(11) . . . . ?
N13 C93 C100 C101 -176.8(8) . . . . ?
N14 C100 C101 C106 123.0(11) . . . . ?
C93 C100 C101 C106 -114.0(11) . . . . ?
N14 C100 C101 C102 -60.6(14) . . . . ?
C93 C100 C101 C102 62.4(13) . . . . ?
C106 C101 C102 C103 -2.4(17) . . . . ?
C100 C101 C102 C103 -179.0(11) . . . . ?
C101 C102 C103 C104 3.1(18) . . . . ?
C102 C103 C104 C105 -2.0(18) . . . . ?
C103 C104 C105 C106 0.5(17) . . . . ?
C104 C105 C106 C101 0.2(17) . . . . ?
C102 C101 C106 C105 0.7(16) . . . . ?
C100 C101 C106 C105 177.4(10) . . . . ?
Mn2 N15 C107 Fe2 107(18) . . . . ?
N10 Fe2 C107 N15 55(18) . . . . ?
N9 Fe2 C107 N15 -29(18) . . . . ?
C108 Fe2 C107 N15 -175(15) . . . . ?
N12 Fe2 C107 N15 -111(18) . . . . ?
N11 Fe2 C107 N15 136(18) . . . . ?
Mn2 N16 C108 Fe2 -44(12) 1_655 . . . ?
N10 Fe2 C108 N16 54(9) . . . . ?
N9 Fe2 C108 N16 138(9) . . . . ?
C107 Fe2 C108 N16 -76(11) . . . . ?
N12 Fe2 C108 N16 -139(9) . . . . ?
N11 Fe2 C108 N16 -27(9) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.213 0.065 0.415 438.2 94.2
2 0.000 0.600 0.870 6.9 0.0
_platon_squeeze_details          
;
;
_chemical_absolute_configuration rm
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.189
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1454971'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H38 Fe Mn N8 O4 S6'
_chemical_formula_weight         1166.07

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.5901(15)
_cell_length_b                   13.2993(19)
_cell_length_c                   21.701(3)
_cell_angle_alpha                97.500(3)
_cell_angle_beta                 93.232(2)
_cell_angle_gamma                94.499(3)
_cell_volume                     3014.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4686
_cell_measurement_theta_min      2.371
_cell_measurement_theta_max      24.998

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.42
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1194
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7419
_exptl_absorpt_correction_T_max  0.7560
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16941
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.02
_reflns_number_total             13352
_reflns_number_gt                9429
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1980P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_number_reflns         13352
_refine_ls_number_parameters     1333
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1338
_refine_ls_wR_factor_ref         0.3758
_refine_ls_wR_factor_gt          0.3477
_refine_ls_goodness_of_fit_ref   1.499
_refine_ls_restrained_S_all      1.499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.39325(19) 0.9347(2) 0.25883(11) 0.0441(7) Uani 1 1 d . . .
Fe2 Fe 0.5584(2) 0.8406(2) 0.87239(11) 0.0455(7) Uani 1 1 d . . .
Mn1 Mn -0.1057(2) 0.9420(2) 0.23975(10) 0.0392(7) Uani 1 1 d . . .
Mn2 Mn 1.0574(2) 0.8352(2) 0.89032(11) 0.0417(7) Uani 1 1 d . . .
N1 N 0.4209(15) 0.9510(14) 0.3467(7) 0.049(4) Uani 1 1 d . . .
N2 N 0.3571(15) 0.7974(14) 0.2656(7) 0.051(4) Uani 1 1 d . . .
N3 N 0.4329(14) 1.0842(13) 0.2746(7) 0.052(4) Uani 1 1 d . . .
N4 N 0.3516(15) 0.8812(16) 0.1679(7) 0.052(4) Uani 1 1 d . . .
N5 N -0.1100(14) 0.9986(13) 0.3278(6) 0.046(4) Uani 1 1 d . . .
N6 N -0.0972(15) 0.8134(14) 0.2752(7) 0.049(4) Uani 1 1 d . . .
N7 N 0.1065(15) 0.9673(15) 0.2555(7) 0.055(4) Uani 1 1 d . . .
N8 N -0.3238(14) 0.9131(13) 0.2386(6) 0.047(4) Uani 1 1 d . . .
N9 N 0.5923(14) 0.9815(13) 0.8641(7) 0.047(4) Uani 1 1 d . . .
N10 N 0.5190(14) 0.8287(14) 0.7882(8) 0.052(4) Uani 1 1 d . . .
N11 N 0.6065(15) 0.8906(14) 0.9605(7) 0.052(4) Uani 1 1 d . . .
N12 N 0.5106(16) 0.6893(14) 0.8582(8) 0.056(4) Uani 1 1 d . . .
N13 N 1.0322(15) 0.9628(13) 0.8567(7) 0.049(4) Uani 1 1 d . . .
N14 N 1.0736(15) 0.7802(14) 0.7997(7) 0.051(4) Uani 1 1 d . . .
N15 N 0.8389(15) 0.7932(14) 0.8718(7) 0.053(4) Uani 1 1 d . . .
N16 N 1.2697(14) 0.8776(14) 0.8976(7) 0.052(4) Uani 1 1 d . . .
O1 O 0.4954(19) 1.0607(12) 0.4322(7) 0.088(5) Uani 1 1 d . . .
O2 O 0.2923(18) 0.6376(14) 0.2103(7) 0.082(5) Uani 1 1 d . . .
O3 O -0.1240(12) 1.0718(10) 0.2112(6) 0.051(3) Uani 1 1 d . . .
O4 O -0.0992(12) 0.8733(11) 0.1598(5) 0.049(3) Uani 1 1 d . . .
O5 O 0.6746(19) 1.1332(15) 0.9115(8) 0.090(6) Uani 1 1 d . . .
O6 O 0.419(2) 0.7140(15) 0.7019(8) 0.096(6) Uani 1 1 d . . .
O7 O 1.0434(12) 0.8984(10) 0.9720(5) 0.044(3) Uani 1 1 d . . .
O8 O 1.0844(12) 0.7109(11) 0.9166(5) 0.049(3) Uani 1 1 d . . .
S1 S 0.4287(6) 0.5469(4) 0.4326(3) 0.0630(15) Uani 1 1 d . . .
S2 S 0.4756(6) 0.7235(5) 0.5270(2) 0.0627(15) Uani 1 1 d . . .
S3 S 0.5847(6) 0.4103(5) 0.5150(3) 0.0732(17) Uani 1 1 d . . .
S4 S 0.6175(6) 0.5808(5) 0.6187(3) 0.0701(16) Uani 1 1 d . . .
S5 S 0.8328(7) 0.4923(7) 0.6857(3) 0.104(3) Uani 1 1 d . . .
S6 S 0.7779(10) 0.2927(7) 0.5767(3) 0.123(3) Uani 1 1 d . . .
S7 S 0.4569(5) 1.0515(4) 0.6061(2) 0.0548(14) Uani 1 1 d . . .
S8 S 0.5188(5) 1.2346(4) 0.7015(2) 0.0586(14) Uani 1 1 d . . .
S9 S 0.2908(6) 1.1938(5) 0.5236(3) 0.0752(17) Uani 1 1 d . . .
S10 S 0.3341(6) 1.3617(5) 0.6260(3) 0.0725(16) Uani 1 1 d . . .
S11 S 0.1091(7) 1.4693(6) 0.5854(3) 0.0933(19) Uani 1 1 d . . .
S12 S 0.0804(7) 1.2836(6) 0.4590(3) 0.091(2) Uani 1 1 d . . .
C1 C 0.457(2) 1.0427(18) 0.3771(10) 0.061(5) Uani 1 1 d . . .
C2 C 0.460(2) 1.1190(18) 0.3374(10) 0.060(6) Uani 1 1 d . . .
C3 C 0.493(2) 1.2208(19) 0.3614(12) 0.072(6) Uani 1 1 d . . .
H3 H 0.5131 1.2432 0.4035 0.087 Uiso 1 1 calc R . .
C4 C 0.493(2) 1.286(2) 0.3154(13) 0.081(7) Uani 1 1 d . . .
H4 H 0.5099 1.3556 0.3282 0.097 Uiso 1 1 calc R . .
C5 C 0.468(2) 1.253(2) 0.2520(13) 0.079(7) Uani 1 1 d . . .
H5 H 0.4793 1.2991 0.2235 0.094 Uiso 1 1 calc R . .
C6 C 0.428(2) 1.152(2) 0.2312(11) 0.069(6) Uani 1 1 d . . .
H6 H 0.3991 1.1310 0.1900 0.083 Uiso 1 1 calc R . .
C7 C 0.321(2) 0.7297(19) 0.2152(9) 0.059(5) Uani 1 1 d . . .
C8 C 0.316(2) 0.792(2) 0.1594(10) 0.060(6) Uani 1 1 d . . .
C9 C 0.273(2) 0.7307(19) 0.1012(9) 0.063(6) Uani 1 1 d . . .
H9 H 0.2518 0.6611 0.0986 0.076 Uiso 1 1 calc R . .
C10 C 0.267(2) 0.779(2) 0.0506(10) 0.064(6) Uani 1 1 d . . .
H10 H 0.2444 0.7435 0.0113 0.076 Uiso 1 1 calc R . .
C11 C 0.295(2) 0.887(2) 0.0592(10) 0.068(7) Uani 1 1 d . . .
H11 H 0.2778 0.9247 0.0272 0.082 Uiso 1 1 calc R . .
C12 C 0.353(2) 0.938(2) 0.1231(9) 0.064(6) Uani 1 1 d . . .
H12 H 0.3883 1.0049 0.1294 0.077 Uiso 1 1 calc R . .
C13 C 0.4179(19) 0.8588(17) 0.3704(9) 0.054(5) Uani 1 1 d . . .
C14 C 0.3917(18) 0.7712(17) 0.3270(9) 0.051(5) Uani 1 1 d . . .
C15 C 0.3954(19) 0.6728(17) 0.3425(9) 0.056(5) Uani 1 1 d . . .
H15 H 0.3829 0.6150 0.3130 0.067 Uiso 1 1 calc R . .
C16 C 0.419(2) 0.6683(18) 0.4057(10) 0.061(6) Uani 1 1 d . . .
C17 C 0.451(2) 0.7500(18) 0.4524(9) 0.056(5) Uani 1 1 d . . .
C18 C 0.429(2) 0.8442(18) 0.4330(9) 0.060(5) Uani 1 1 d . . .
H18 H 0.4225 0.8995 0.4632 0.072 Uiso 1 1 calc R . .
C20 C 0.560(2) 0.5365(19) 0.5417(10) 0.070(6) Uani 1 1 d . . .
C19 C 0.502(2) 0.5970(18) 0.5045(9) 0.062(6) Uani 1 1 d . . .
C21 C 0.714(3) 0.481(2) 0.6251(13) 0.097(9) Uani 1 1 d . . .
C22 C 0.699(3) 0.403(2) 0.5761(11) 0.089(8) Uani 1 1 d . . .
C23 C 0.767(3) 0.582(2) 0.7415(14) 0.118(10) Uani 1 1 d . . .
H23A H 0.7192 0.6268 0.7201 0.176 Uiso 1 1 calc R . .
H23B H 0.8348 0.6213 0.7676 0.176 Uiso 1 1 calc R . .
H23C H 0.7127 0.5464 0.7668 0.176 Uiso 1 1 calc R . .
C24 C 0.718(4) 0.204(3) 0.5107(13) 0.146(14) Uani 1 1 d . . .
H24A H 0.6335 0.1772 0.5174 0.220 Uiso 1 1 calc R . .
H24B H 0.7718 0.1497 0.5048 0.220 Uiso 1 1 calc R . .
H24C H 0.7150 0.2382 0.4742 0.220 Uiso 1 1 calc R . .
C25 C -0.1239(19) 1.0949(18) 0.3462(9) 0.055(5) Uani 1 1 d . . .
H25 H -0.1174 1.1149 0.3890 0.066 Uiso 1 1 calc R . .
C26 C -0.146(2) 1.1690(17) 0.3102(10) 0.057(5) Uani 1 1 d . . .
C27 C -0.1423(19) 1.1538(18) 0.2453(9) 0.055(5) Uani 1 1 d . . .
C28 C -0.178(2) 1.236(2) 0.2172(11) 0.070(6) Uani 1 1 d . . .
H28 H -0.1979 1.2236 0.1744 0.084 Uiso 1 1 calc R . .
C29 C -0.187(2) 1.334(2) 0.2459(11) 0.071(6) Uani 1 1 d . . .
H29 H -0.1834 1.3898 0.2243 0.085 Uiso 1 1 calc R . .
C30 C -0.201(2) 1.342(2) 0.3094(13) 0.086(8) Uani 1 1 d . . .
H30 H -0.2341 1.3986 0.3301 0.103 Uiso 1 1 calc R . .
C31 C -0.165(2) 1.2639(18) 0.3421(11) 0.066(6) Uani 1 1 d . . .
H31 H -0.1525 1.2755 0.3853 0.079 Uiso 1 1 calc R . .
C32 C -0.084(2) 0.7242(18) 0.2465(9) 0.056(5) Uani 1 1 d . . .
H32 H -0.0869 0.6698 0.2694 0.068 Uiso 1 1 calc R . .
C33 C -0.0657(18) 0.7025(16) 0.1777(8) 0.049(5) Uani 1 1 d . . .
C34 C -0.0848(17) 0.7823(18) 0.1393(8) 0.049(5) Uani 1 1 d . . .
C35 C -0.0730(19) 0.7462(18) 0.0739(9) 0.059(5) Uani 1 1 d . . .
H35 H -0.0777 0.7939 0.0463 0.071 Uiso 1 1 calc R . .
C36 C -0.056(2) 0.6484(19) 0.0492(10) 0.065(6) Uani 1 1 d . . .
H36 H -0.0509 0.6301 0.0066 0.078 Uiso 1 1 calc R . .
C37 C -0.046(2) 0.578(2) 0.0905(10) 0.072(6) Uani 1 1 d . . .
H37 H -0.0329 0.5118 0.0740 0.087 Uiso 1 1 calc R . .
C38 C -0.053(2) 0.5979(19) 0.1545(9) 0.064(6) Uani 1 1 d . . .
H38 H -0.0506 0.5474 0.1804 0.076 Uiso 1 1 calc R . .
C39 C -0.0729(18) 0.9265(15) 0.3721(8) 0.053(5) Uani 1 1 d . . .
H39 H 0.0198 0.9275 0.3723 0.064 Uiso 1 1 calc R . .
C40 C -0.101(2) 0.9538(17) 0.4395(8) 0.056(5) Uani 1 1 d . . .
C41 C -0.007(2) 0.9953(18) 0.4841(9) 0.069(6) Uani 1 1 d . . .
H41 H 0.0756 1.0066 0.4726 0.083 Uiso 1 1 calc R . .
C42 C -0.034(3) 1.020(2) 0.5459(12) 0.092(8) Uani 1 1 d . . .
H42 H 0.0304 1.0488 0.5756 0.110 Uiso 1 1 calc R . .
C43 C -0.157(3) 1.002(2) 0.5630(11) 0.084(7) Uani 1 1 d . . .
H43 H -0.1749 1.0166 0.6045 0.101 Uiso 1 1 calc R . .
C44 C -0.253(2) 0.962(2) 0.5184(10) 0.085(7) Uani 1 1 d . . .
H44 H -0.3356 0.9520 0.5297 0.102 Uiso 1 1 calc R . .
C45 C -0.224(2) 0.9378(19) 0.4571(10) 0.074(6) Uani 1 1 d . . .
H45 H -0.2884 0.9102 0.4273 0.089 Uiso 1 1 calc R . .
C46 C -0.124(2) 0.8184(16) 0.3441(8) 0.062(5) Uani 1 1 d . . .
H46 H -0.2162 0.8184 0.3446 0.074 Uiso 1 1 calc R . .
C47 C -0.093(2) 0.7336(18) 0.3749(9) 0.060(6) Uani 1 1 d . . .
C48 C 0.032(2) 0.7104(19) 0.3841(10) 0.066(6) Uani 1 1 d . . .
H48 H 0.0978 0.7516 0.3710 0.080 Uiso 1 1 calc R . .
C49 C 0.061(2) 0.6265(19) 0.4128(10) 0.071(6) Uani 1 1 d . . .
H49 H 0.1434 0.6078 0.4173 0.086 Uiso 1 1 calc R . .
C50 C -0.041(3) 0.572(2) 0.4340(10) 0.073(7) Uani 1 1 d . . .
H50 H -0.0238 0.5140 0.4512 0.088 Uiso 1 1 calc R . .
C51 C -0.165(2) 0.5966(19) 0.4324(10) 0.072(6) Uani 1 1 d . . .
H51 H -0.2270 0.5628 0.4525 0.086 Uiso 1 1 calc R . .
C52 C -0.190(2) 0.6755(17) 0.3983(9) 0.063(5) Uani 1 1 d . . .
H52 H -0.2735 0.6898 0.3910 0.075 Uiso 1 1 calc R . .
C53 C 0.2125(18) 0.9583(17) 0.2585(8) 0.051(5) Uani 1 1 d . . .
C54 C 0.5704(18) 0.9226(17) 0.2461(9) 0.052(5) Uani 1 1 d . . .
C55 C 0.6424(19) 1.0481(19) 0.9129(10) 0.055(5) Uani 1 1 d . . .
C56 C 0.653(2) 0.9945(18) 0.9700(10) 0.058(5) Uani 1 1 d . . .
C57 C 0.705(2) 1.0320(19) 1.0249(9) 0.063(6) Uani 1 1 d . . .
H57 H 0.7469 1.0969 1.0288 0.076 Uiso 1 1 calc R . .
C58 C 0.704(2) 0.985(2) 1.0777(10) 0.070(6) Uani 1 1 d . . .
H58 H 0.7432 1.0155 1.1156 0.084 Uiso 1 1 calc R . .
C59 C 0.645(2) 0.893(2) 1.0710(9) 0.062(6) Uani 1 1 d . . .
H59 H 0.6279 0.8600 1.1052 0.074 Uiso 1 1 calc R . .
C60 C 0.611(2) 0.8506(19) 1.0151(9) 0.061(5) Uani 1 1 d . . .
H60 H 0.5846 0.7815 1.0115 0.073 Uiso 1 1 calc R . .
C61 C 0.4584(19) 0.7350(18) 0.7541(10) 0.059(5) Uani 1 1 d . . .
C62 C 0.468(2) 0.652(2) 0.7952(11) 0.064(6) Uani 1 1 d . . .
C63 C 0.431(2) 0.561(2) 0.7851(12) 0.075(6) Uani 1 1 d . . .
H63 H 0.3959 0.5421 0.7446 0.090 Uiso 1 1 calc R . .
C64 C 0.429(2) 0.480(2) 0.8181(13) 0.079(7) Uani 1 1 d . . .
H64 H 0.3995 0.4127 0.8031 0.095 Uiso 1 1 calc R . .
C65 C 0.479(2) 0.517(2) 0.8791(12) 0.078(7) Uani 1 1 d . . .
H65 H 0.4928 0.4740 0.9088 0.094 Uiso 1 1 calc R . .
C66 C 0.506(2) 0.618(2) 0.8920(11) 0.068(6) Uani 1 1 d . . .
H66 H 0.5258 0.6400 0.9341 0.081 Uiso 1 1 calc R . .
C67 C 0.5704(17) 1.0029(16) 0.8042(9) 0.048(5) Uani 1 1 d . . .
C68 C 0.5267(17) 0.9202(16) 0.7592(8) 0.047(5) Uani 1 1 d . . .
C69 C 0.4907(17) 0.9292(17) 0.6969(8) 0.049(5) Uani 1 1 d . . .
H69 H 0.4610 0.8739 0.6675 0.059 Uiso 1 1 calc R . .
C70 C 0.5038(18) 1.0285(17) 0.6837(9) 0.050(5) Uani 1 1 d . . .
C71 C 0.5271(19) 1.1174(17) 0.7266(9) 0.054(5) Uani 1 1 d . . .
C72 C 0.571(2) 1.0995(18) 0.7853(10) 0.061(5) Uani 1 1 d . . .
H72 H 0.6030 1.1552 0.8139 0.073 Uiso 1 1 calc R . .
C73 C 0.438(2) 1.179(2) 0.6310(11) 0.072(6) Uani 1 1 d . . .
C74 C 0.369(2) 1.2378(19) 0.5963(11) 0.070(6) Uani 1 1 d . . .
C75 C 0.215(3) 1.376(2) 0.5684(12) 0.086(7) Uani 1 1 d . . .
C76 C 0.200(3) 1.297(2) 0.5191(13) 0.093(8) Uani 1 1 d . . .
C77 C 0.235(3) 1.564(2) 0.5795(15) 0.119(10) Uiso 1 1 d . . .
H77A H 0.2909 1.5726 0.6165 0.179 Uiso 1 1 calc R . .
H77B H 0.2002 1.6275 0.5748 0.179 Uiso 1 1 calc R . .
H77C H 0.2813 1.5433 0.5439 0.179 Uiso 1 1 calc R . .
C78 C 0.180(3) 1.257(2) 0.3945(13) 0.103(9) Uani 1 1 d . . .
H78A H 0.2303 1.3176 0.3890 0.154 Uiso 1 1 calc R . .
H78B H 0.1272 1.2328 0.3572 0.154 Uiso 1 1 calc R . .
H78C H 0.2345 1.2053 0.4033 0.154 Uiso 1 1 calc R . .
C79 C 1.0116(19) 1.0516(17) 0.8891(8) 0.052(5) Uani 1 1 d . . .
H79 H 0.9872 1.1039 0.8676 0.062 Uiso 1 1 calc R . .
C80 C 1.025(2) 1.0684(17) 0.9525(10) 0.057(5) Uani 1 1 d . . .
C81 C 1.0309(18) 0.9953(17) 0.9932(9) 0.053(5) Uani 1 1 d . . .
C82 C 1.0467(18) 1.0217(17) 1.0576(9) 0.052(5) Uani 1 1 d . . .
H82 H 1.0618 0.9736 1.0841 0.063 Uiso 1 1 calc R . .
C83 C 1.039(2) 1.1229(19) 1.0803(10) 0.067(6) Uani 1 1 d . . .
H83 H 1.0447 1.1407 1.1233 0.080 Uiso 1 1 calc R . .
C84 C 1.023(2) 1.200(2) 1.0439(12) 0.079(7) Uani 1 1 d . . .
H84 H 1.0164 1.2676 1.0606 0.095 Uiso 1 1 calc R . .
C85 C 1.017(2) 1.1672(18) 0.9808(10) 0.061(5) Uani 1 1 d . . .
H85 H 1.0060 1.2162 0.9545 0.073 Uiso 1 1 calc R . .
C86 C 1.0868(18) 0.6883(17) 0.7787(9) 0.051(5) Uani 1 1 d . . .
H86 H 1.0871 0.6713 0.7358 0.062 Uiso 1 1 calc R . .
C87 C 1.1016(19) 0.6069(18) 0.8174(10) 0.058(5) Uani 1 1 d . . .
C88 C 1.0962(17) 0.6213(16) 0.8847(9) 0.050(5) Uani 1 1 d . . .
C89 C 1.1069(19) 0.5365(17) 0.9166(11) 0.057(5) Uani 1 1 d . . .
H89 H 1.1107 0.5479 0.9599 0.069 Uiso 1 1 calc R . .
C90 C 1.112(2) 0.447(2) 0.8913(12) 0.079(7) Uani 1 1 d . . .
H90 H 1.1133 0.3948 0.9160 0.094 Uiso 1 1 calc R . .
C91 C 1.115(2) 0.4202(19) 0.8187(10) 0.063(5) Uani 1 1 d . . .
H91 H 1.1200 0.3546 0.7984 0.076 Uiso 1 1 calc R . .
C92 C 1.111(2) 0.501(2) 0.7898(13) 0.075(7) Uani 1 1 d . . .
H92 H 1.1146 0.4899 0.7468 0.090 Uiso 1 1 calc R . .
C93 C 0.9982(17) 0.9404(14) 0.7843(7) 0.052(4) Uani 1 1 d . . .
H93 H 0.9106 0.9097 0.7774 0.062 Uiso 1 1 calc R . .
C94 C 1.008(2) 1.0364(18) 0.7548(9) 0.060(5) Uani 1 1 d . . .
C95 C 0.901(2) 1.0838(19) 0.7379(10) 0.067(6) Uani 1 1 d . . .
H95 H 0.8217 1.0570 0.7471 0.080 Uiso 1 1 calc R . .
C96 C 0.909(2) 1.170(2) 0.7076(10) 0.073(6) Uani 1 1 d . . .
H96 H 0.8352 1.1976 0.6947 0.087 Uiso 1 1 calc R . .
C97 C 1.026(2) 1.2158(19) 0.6968(11) 0.068(6) Uani 1 1 d . . .
H97 H 1.0303 1.2746 0.6777 0.082 Uiso 1 1 calc R . .
C98 C 1.138(3) 1.174(2) 0.7142(11) 0.085(7) Uani 1 1 d . . .
H98 H 1.2173 1.2030 0.7067 0.102 Uiso 1 1 calc R . .
C99 C 1.122(2) 1.0878(18) 0.7433(9) 0.060(5) Uani 1 1 d . . .
H99 H 1.1956 1.0611 0.7565 0.072 Uiso 1 1 calc R . .
C100 C 1.0830(18) 0.8647(15) 0.7595(8) 0.053(4) Uani 1 1 d . . .
H100 H 1.1696 0.8975 0.7673 0.064 Uiso 1 1 calc R . .
C101 C 1.064(2) 0.8312(18) 0.6890(9) 0.060(5) Uani 1 1 d . . .
C102 C 0.936(2) 0.7873(18) 0.6688(10) 0.071(6) Uani 1 1 d . . .
H102 H 0.8726 0.7797 0.6962 0.085 Uiso 1 1 calc R . .
C103 C 0.916(2) 0.7561(19) 0.6018(10) 0.078(6) Uani 1 1 d . . .
H103 H 0.8392 0.7227 0.5848 0.093 Uiso 1 1 calc R . .
C104 C 1.004(3) 0.775(2) 0.5671(12) 0.084(7) Uani 1 1 d . . .
H104 H 0.9862 0.7569 0.5245 0.101 Uiso 1 1 calc R . .
C105 C 1.126(2) 0.8195(18) 0.5871(10) 0.073(6) Uani 1 1 d . . .
H105 H 1.1874 0.8306 0.5591 0.087 Uiso 1 1 calc R . .
C106 C 1.150(2) 0.8468(18) 0.6513(9) 0.068(6) Uani 1 1 d . . .
H106 H 1.2299 0.8767 0.6670 0.082 Uiso 1 1 calc R . .
C107 C 0.7351(19) 0.8071(17) 0.8663(9) 0.053(5) Uani 1 1 d . . .
C108 C 0.3839(18) 0.8601(17) 0.8871(9) 0.054(5) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.862(18) . ?
Fe1 N1 1.895(15) . ?
Fe1 C54 1.928(19) . ?
Fe1 C53 1.964(18) . ?
Fe1 N3 1.980(18) . ?
Fe1 N4 2.021(16) . ?
Fe2 N10 1.835(16) . ?
Fe2 N9 1.914(17) . ?
Fe2 C108 1.92(2) . ?
Fe2 C107 1.96(2) . ?
Fe2 N11 1.966(17) . ?
Fe2 N12 2.016(19) . ?
Mn1 O4 1.860(13) . ?
Mn1 O3 1.928(13) . ?
Mn1 N5 1.964(15) . ?
Mn1 N6 1.970(17) . ?
Mn1 N7 2.245(17) . ?
Mn1 N8 2.310(15) . ?
Mn2 O8 1.855(13) . ?
Mn2 O7 1.880(12) . ?
Mn2 N13 1.964(16) . ?
Mn2 N14 2.029(16) . ?
Mn2 N16 2.267(16) . ?
Mn2 N15 2.336(17) . ?
N1 C1 1.33(3) . ?
N1 C13 1.39(3) . ?
N2 C7 1.34(3) . ?
N2 C14 1.45(2) . ?
N3 C2 1.39(3) . ?
N3 C6 1.39(3) . ?
N4 C8 1.21(3) . ?
N4 C12 1.30(3) . ?
N5 C25 1.31(3) . ?
N5 C39 1.50(2) . ?
N6 C32 1.29(3) . ?
N6 C46 1.53(2) . ?
N7 C53 1.14(2) . ?
N8 C54 1.16(2) 1_455 ?
N9 C55 1.34(3) . ?
N9 C67 1.38(2) . ?
N10 C68 1.44(3) . ?
N10 C61 1.45(3) . ?
N11 C60 1.36(3) . ?
N11 C56 1.41(3) . ?
N12 C66 1.28(3) . ?
N12 C62 1.43(3) . ?
N13 C79 1.33(3) . ?
N13 C93 1.57(2) . ?
N14 C86 1.27(3) . ?
N14 C100 1.51(2) . ?
N15 C107 1.13(2) . ?
N16 C108 1.28(2) 1_655 ?
O1 C1 1.23(2) . ?
O2 C7 1.23(3) . ?
O3 C27 1.27(2) . ?
O4 C34 1.26(2) . ?
O5 C55 1.16(3) . ?
O6 C61 1.17(2) . ?
O7 C81 1.33(3) . ?
O8 C88 1.32(2) . ?
S1 C19 1.73(2) . ?
S1 C16 1.79(2) . ?
S2 C17 1.713(19) . ?
S2 C19 1.74(2) . ?
S3 C20 1.75(3) . ?
S3 C22 1.76(2) . ?
S4 C21 1.75(3) . ?
S4 C20 1.76(2) . ?
S5 C21 1.75(3) . ?
S5 C23 1.80(3) . ?
S6 C22 1.74(3) . ?
S6 C24 1.78(3) . ?
S7 C73 1.75(3) . ?
S7 C70 1.800(19) . ?
S8 C71 1.72(2) . ?
S8 C73 1.75(3) . ?
S9 C76 1.74(3) . ?
S9 C74 1.75(2) . ?
S10 C74 1.76(3) . ?
S10 C75 1.77(2) . ?
S11 C75 1.75(3) . ?
S11 C77 1.78(3) . ?
S12 C76 1.75(3) . ?
S12 C78 1.81(3) . ?
C1 C2 1.41(3) . ?
C2 C3 1.40(3) . ?
C3 C4 1.41(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.38(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.55(3) . ?
C8 C9 1.44(3) . ?
C9 C10 1.34(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.42(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.54(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.40(3) . ?
C13 C14 1.40(3) . ?
C14 C15 1.40(3) . ?
C15 C16 1.39(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.39(3) . ?
C17 C18 1.40(3) . ?
C18 H18 0.9300 . ?
C20 C19 1.36(3) . ?
C21 C22 1.39(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.36(3) . ?
C25 H25 0.9300 . ?
C26 C31 1.39(3) . ?
C26 C27 1.40(3) . ?
C27 C28 1.38(3) . ?
C28 C29 1.38(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.39(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.40(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.51(2) . ?
C32 H32 0.9300 . ?
C33 C38 1.44(3) . ?
C33 C34 1.45(3) . ?
C34 C35 1.45(3) . ?
C35 C36 1.37(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.38(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.39(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.51(2) . ?
C39 C46 1.53(3) . ?
C39 H39 0.9800 . ?
C40 C41 1.38(3) . ?
C40 C45 1.38(3) . ?
C41 C42 1.39(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.39(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.38(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.38(3) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.43(3) . ?
C46 H46 0.9800 . ?
C47 C52 1.39(3) . ?
C47 C48 1.40(3) . ?
C48 C49 1.39(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.38(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.37(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.39(3) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C54 N8 1.16(2) 1_655 ?
C55 C56 1.51(3) . ?
C56 C57 1.30(3) . ?
C57 C58 1.38(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.31(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.29(3) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.51(3) . ?
C62 C63 1.24(3) . ?
C63 C64 1.37(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.41(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.33(3) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C72 1.40(3) . ?
C67 C68 1.40(3) . ?
C68 C69 1.41(2) . ?
C69 C70 1.39(3) . ?
C69 H69 0.9300 . ?
C70 C71 1.40(3) . ?
C71 C72 1.39(3) . ?
C72 H72 0.9300 . ?
C73 C74 1.37(3) . ?
C75 C76 1.39(4) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.36(3) . ?
C79 H79 0.9300 . ?
C80 C85 1.39(3) . ?
C80 C81 1.40(3) . ?
C81 C82 1.39(3) . ?
C82 C83 1.38(3) . ?
C82 H82 0.9300 . ?
C83 C84 1.39(3) . ?
C83 H83 0.9300 . ?
C84 C85 1.38(3) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 C87 1.47(3) . ?
C86 H86 0.9300 . ?
C87 C88 1.45(3) . ?
C87 C92 1.47(3) . ?
C88 C89 1.41(3) . ?
C89 C90 1.25(3) . ?
C89 H89 0.9300 . ?
C90 C91 1.57(3) . ?
C90 H90 0.9300 . ?
C91 C92 1.32(3) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C93 C100 1.47(2) . ?
C93 C94 1.50(3) . ?
C93 H93 0.9800 . ?
C94 C95 1.39(3) . ?
C94 C99 1.39(3) . ?
C95 C96 1.40(3) . ?
C95 H95 0.9300 . ?
C96 C97 1.38(3) . ?
C96 H96 0.9300 . ?
C97 C98 1.40(3) . ?
C97 H97 0.9300 . ?
C98 C99 1.39(3) . ?
C98 H98 0.9300 . ?
C99 H99 0.9300 . ?
C100 C101 1.53(3) . ?
C100 H100 0.9800 . ?
C101 C106 1.28(3) . ?
C101 C102 1.45(3) . ?
C102 C103 1.46(3) . ?
C102 H102 0.9300 . ?
C103 C104 1.26(3) . ?
C103 H103 0.9300 . ?
C104 C105 1.40(4) . ?
C104 H104 0.9300 . ?
C105 C106 1.40(3) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C108 N16 1.28(2) 1_455 ?

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
N2 Fe1 N1 84.9(7) . . ?
N2 Fe1 C54 94.6(8) . . ?
N1 Fe1 C54 93.0(7) . . ?
N2 Fe1 C53 91.6(8) . . ?
N1 Fe1 C53 95.4(7) . . ?
C54 Fe1 C53 170.0(8) . . ?
N2 Fe1 N3 165.7(6) . . ?
N1 Fe1 N3 80.8(7) . . ?
C54 Fe1 N3 88.0(8) . . ?
C53 Fe1 N3 88.1(8) . . ?
N2 Fe1 N4 80.9(8) . . ?
N1 Fe1 N4 165.8(8) . . ?
C54 Fe1 N4 89.0(7) . . ?
C53 Fe1 N4 84.2(7) . . ?
N3 Fe1 N4 113.3(7) . . ?
N10 Fe2 N9 83.1(7) . . ?
N10 Fe2 C108 89.7(7) . . ?
N9 Fe2 C108 91.1(8) . . ?
N10 Fe2 C107 96.0(7) . . ?
N9 Fe2 C107 95.5(8) . . ?
C108 Fe2 C107 171.7(8) . . ?
N10 Fe2 N11 165.4(8) . . ?
N9 Fe2 N11 82.3(7) . . ?
C108 Fe2 N11 89.6(7) . . ?
C107 Fe2 N11 86.3(7) . . ?
N10 Fe2 N12 82.6(8) . . ?
N9 Fe2 N12 165.7(6) . . ?
C108 Fe2 N12 88.4(8) . . ?
C107 Fe2 N12 86.4(8) . . ?
N11 Fe2 N12 112.0(7) . . ?
O4 Mn1 O3 93.8(6) . . ?
O4 Mn1 N5 173.0(7) . . ?
O3 Mn1 N5 93.1(6) . . ?
O4 Mn1 N6 90.6(6) . . ?
O3 Mn1 N6 174.6(5) . . ?
N5 Mn1 N6 82.4(6) . . ?
O4 Mn1 N7 93.5(6) . . ?
O3 Mn1 N7 94.4(6) . . ?
N5 Mn1 N7 85.9(6) . . ?
N6 Mn1 N7 88.3(7) . . ?
O4 Mn1 N8 93.2(6) . . ?
O3 Mn1 N8 90.0(6) . . ?
N5 Mn1 N8 86.8(6) . . ?
N6 Mn1 N8 86.8(6) . . ?
N7 Mn1 N8 171.7(5) . . ?
O8 Mn2 O7 92.7(5) . . ?
O8 Mn2 N13 176.0(6) . . ?
O7 Mn2 N13 91.3(6) . . ?
O8 Mn2 N14 92.6(6) . . ?
O7 Mn2 N14 174.6(7) . . ?
N13 Mn2 N14 83.4(7) . . ?
O8 Mn2 N16 90.0(6) . . ?
O7 Mn2 N16 91.2(6) . . ?
N13 Mn2 N16 89.1(6) . . ?
N14 Mn2 N16 87.6(6) . . ?
O8 Mn2 N15 92.9(6) . . ?
O7 Mn2 N15 93.8(6) . . ?
N13 Mn2 N15 87.6(7) . . ?
N14 Mn2 N15 87.1(6) . . ?
N16 Mn2 N15 174.0(5) . . ?
C1 N1 C13 127.3(17) . . ?
C1 N1 Fe1 119.2(15) . . ?
C13 N1 Fe1 112.8(13) . . ?
C7 N2 C14 124.7(18) . . ?
C7 N2 Fe1 120.9(14) . . ?
C14 N2 Fe1 113.6(14) . . ?
C2 N3 C6 121(2) . . ?
C2 N3 Fe1 112.2(14) . . ?
C6 N3 Fe1 127.2(16) . . ?
C8 N4 C12 123(2) . . ?
C8 N4 Fe1 112.7(15) . . ?
C12 N4 Fe1 124.3(17) . . ?
C25 N5 C39 122.6(16) . . ?
C25 N5 Mn1 123.0(13) . . ?
C39 N5 Mn1 113.5(12) . . ?
C32 N6 C46 115.8(17) . . ?
C32 N6 Mn1 128.2(13) . . ?
C46 N6 Mn1 115.7(12) . . ?
C53 N7 Mn1 165.1(18) . . ?
C54 N8 Mn1 163.0(17) 1_455 . ?
C55 N9 C67 125.8(18) . . ?
C55 N9 Fe2 120.4(13) . . ?
C67 N9 Fe2 113.7(14) . . ?
C68 N10 C61 120.0(16) . . ?
C68 N10 Fe2 117.8(13) . . ?
C61 N10 Fe2 121.1(14) . . ?
C60 N11 C56 111.0(18) . . ?
C60 N11 Fe2 136.7(17) . . ?
C56 N11 Fe2 112.3(12) . . ?
C66 N12 C62 111(2) . . ?
C66 N12 Fe2 135.8(17) . . ?
C62 N12 Fe2 112.9(14) . . ?
C79 N13 C93 121.1(15) . . ?
C79 N13 Mn2 126.6(13) . . ?
C93 N13 Mn2 110.0(12) . . ?
C86 N14 C100 122.5(17) . . ?
C86 N14 Mn2 125.6(14) . . ?
C100 N14 Mn2 111.6(13) . . ?
C107 N15 Mn2 157.1(18) . . ?
C108 N16 Mn2 153.1(17) 1_655 . ?
C27 O3 Mn1 125.7(12) . . ?
C34 O4 Mn1 133.0(12) . . ?
C81 O7 Mn2 130.2(11) . . ?
C88 O8 Mn2 130.9(11) . . ?
C19 S1 C16 94.7(11) . . ?
C17 S2 C19 94.5(10) . . ?
C20 S3 C22 93.5(13) . . ?
C21 S4 C20 95.0(13) . . ?
C21 S5 C23 99.5(15) . . ?
C22 S6 C24 108.1(15) . . ?
C73 S7 C70 92.4(11) . . ?
C71 S8 C73 91.7(11) . . ?
C76 S9 C74 97.1(13) . . ?
C74 S10 C75 97.9(13) . . ?
C75 S11 C77 88.7(15) . . ?
C76 S12 C78 97.5(14) . . ?
O1 C1 N1 125(2) . . ?
O1 C1 C2 122(2) . . ?
N1 C1 C2 112(2) . . ?
N3 C2 C3 124(2) . . ?
N3 C2 C1 115(2) . . ?
C3 C2 C1 121(2) . . ?
C2 C3 C4 113(2) . . ?
C2 C3 H3 123.5 . . ?
C4 C3 H3 123.5 . . ?
C5 C4 C3 124(3) . . ?
C5 C4 H4 118.0 . . ?
C3 C4 H4 118.0 . . ?
C6 C5 C4 120(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 N3 117(2) . . ?
C5 C6 H6 121.4 . . ?
N3 C6 H6 121.4 . . ?
O2 C7 N2 130.5(19) . . ?
O2 C7 C8 123(2) . . ?
N2 C7 C8 106(2) . . ?
N4 C8 C9 127(2) . . ?
N4 C8 C7 119(2) . . ?
C9 C8 C7 114(2) . . ?
C10 C9 C8 117(2) . . ?
C10 C9 H9 121.6 . . ?
C8 C9 H9 121.6 . . ?
C9 C10 C11 118(2) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C10 C11 C12 118(2) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
N4 C12 C11 116(2) . . ?
N4 C12 H12 122.0 . . ?
C11 C12 H12 122.0 . . ?
N1 C13 C18 127(2) . . ?
N1 C13 C14 116.2(17) . . ?
C18 C13 C14 116(2) . . ?
C15 C14 C13 123.2(18) . . ?
C15 C14 N2 125.9(19) . . ?
C13 C14 N2 110.9(18) . . ?
C16 C15 C14 114.5(19) . . ?
C16 C15 H15 122.7 . . ?
C14 C15 H15 122.7 . . ?
C15 C16 C17 127(2) . . ?
C15 C16 S1 119.6(18) . . ?
C17 C16 S1 113.1(14) . . ?
C16 C17 C18 112.8(18) . . ?
C16 C17 S2 117.6(16) . . ?
C18 C17 S2 127.8(17) . . ?
C13 C18 C17 123(2) . . ?
C13 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C19 C20 S3 122.0(18) . . ?
C19 C20 S4 122.5(19) . . ?
S3 C20 S4 115.5(12) . . ?
C20 C19 S1 121.2(19) . . ?
C20 C19 S2 124.9(17) . . ?
S1 C19 S2 113.3(10) . . ?
C22 C21 S4 115.4(19) . . ?
C22 C21 S5 124(2) . . ?
S4 C21 S5 120.0(18) . . ?
C21 C22 S6 122.0(19) . . ?
C21 C22 S3 118.1(19) . . ?
S6 C22 S3 119.6(17) . . ?
S5 C23 H23A 109.5 . . ?
S5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S6 C24 H24A 109.5 . . ?
S6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 127.9(19) . . ?
N5 C25 H25 116.0 . . ?
C26 C25 H25 116.0 . . ?
C25 C26 C31 116(2) . . ?
C25 C26 C27 123(2) . . ?
C31 C26 C27 121(2) . . ?
O3 C27 C28 118.9(18) . . ?
O3 C27 C26 127.2(19) . . ?
C28 C27 C26 113.4(19) . . ?
C29 C28 C27 127(2) . . ?
C29 C28 H28 116.6 . . ?
C27 C28 H28 116.6 . . ?
C28 C29 C30 115(2) . . ?
C28 C29 H29 122.7 . . ?
C30 C29 H29 122.7 . . ?
C29 C30 C31 119(2) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C26 C31 C30 120(2) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
N6 C32 C33 123.9(19) . . ?
N6 C32 H32 118.1 . . ?
C33 C32 H32 118.1 . . ?
C38 C33 C34 125.1(17) . . ?
C38 C33 C32 115.4(18) . . ?
C34 C33 C32 118.5(17) . . ?
O4 C34 C33 124.9(16) . . ?
O4 C34 C35 123.6(19) . . ?
C33 C34 C35 111.3(18) . . ?
C36 C35 C34 126(2) . . ?
C36 C35 H35 117.0 . . ?
C34 C35 H35 117.0 . . ?
C35 C36 C37 117(2) . . ?
C35 C36 H36 121.5 . . ?
C37 C36 H36 121.5 . . ?
C36 C37 C38 125(2) . . ?
C36 C37 H37 117.3 . . ?
C38 C37 H37 117.3 . . ?
C37 C38 C33 115(2) . . ?
C37 C38 H38 122.7 . . ?
C33 C38 H38 122.7 . . ?
N5 C39 C40 116.9(15) . . ?
N5 C39 C46 108.5(15) . . ?
C40 C39 C46 113.7(17) . . ?
N5 C39 H39 105.6 . . ?
C40 C39 H39 105.6 . . ?
C46 C39 H39 105.6 . . ?
C41 C40 C45 119.0(18) . . ?
C41 C40 C39 121.1(19) . . ?
C45 C40 C39 119.9(19) . . ?
C40 C41 C42 121(2) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 119(2) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C42 120(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C40 C45 C44 121(2) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C39 120.0(17) . . ?
C47 C46 N6 117.4(16) . . ?
C39 C46 N6 103.8(16) . . ?
C47 C46 H46 104.6 . . ?
C39 C46 H46 104.6 . . ?
N6 C46 H46 104.6 . . ?
C52 C47 C48 119(2) . . ?
C52 C47 C46 119.6(19) . . ?
C48 C47 C46 121(2) . . ?
C49 C48 C47 121(2) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 116(2) . . ?
C50 C49 H49 122.0 . . ?
C48 C49 H49 122.0 . . ?
C51 C50 C49 126(2) . . ?
C51 C50 H50 116.8 . . ?
C49 C50 H50 116.8 . . ?
C50 C51 C52 115(2) . . ?
C50 C51 H51 122.5 . . ?
C52 C51 H51 122.5 . . ?
C47 C52 C51 122(2) . . ?
C47 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
N7 C53 Fe1 176(2) . . ?
N8 C54 Fe1 178.5(19) 1_655 . ?
O5 C55 N9 125(2) . . ?
O5 C55 C56 125(2) . . ?
N9 C55 C56 109(2) . . ?
C57 C56 N11 118(2) . . ?
C57 C56 C55 127(2) . . ?
N11 C56 C55 115.0(19) . . ?
C56 C57 C58 126(3) . . ?
C56 C57 H57 116.9 . . ?
C58 C57 H57 116.9 . . ?
C59 C58 C57 116(2) . . ?
C59 C58 H58 122.1 . . ?
C57 C58 H58 122.1 . . ?
C60 C59 C58 117(2) . . ?
C60 C59 H59 121.3 . . ?
C58 C59 H59 121.3 . . ?
C59 C60 N11 130(2) . . ?
C59 C60 H60 114.8 . . ?
N11 C60 H60 114.8 . . ?
O6 C61 N10 132(2) . . ?
O6 C61 C62 120(2) . . ?
N10 C61 C62 108.0(18) . . ?
C63 C62 N12 115(2) . . ?
C63 C62 C61 130(2) . . ?
N12 C62 C61 114(2) . . ?
C62 C63 C64 137(3) . . ?
C62 C63 H63 111.7 . . ?
C64 C63 H63 111.7 . . ?
C63 C64 C65 107(3) . . ?
C63 C64 H64 126.5 . . ?
C65 C64 H64 126.5 . . ?
C66 C65 C64 117(2) . . ?
C66 C65 H65 121.7 . . ?
C64 C65 H65 121.7 . . ?
N12 C66 C65 133(2) . . ?
N12 C66 H66 113.5 . . ?
C65 C66 H66 113.5 . . ?
N9 C67 C72 126.6(19) . . ?
N9 C67 C68 116.4(18) . . ?
C72 C67 C68 116.4(18) . . ?
C67 C68 C69 124.0(19) . . ?
C67 C68 N10 109.0(16) . . ?
C69 C68 N10 126.9(19) . . ?
C70 C69 C68 113.3(19) . . ?
C70 C69 H69 123.3 . . ?
C68 C69 H69 123.3 . . ?
C69 C70 C71 127.1(17) . . ?
C69 C70 S7 118.0(16) . . ?
C71 C70 S7 113.7(15) . . ?
C72 C71 C70 113.3(19) . . ?
C72 C71 S8 126.4(18) . . ?
C70 C71 S8 119.8(15) . . ?
C71 C72 C67 124(2) . . ?
C71 C72 H72 117.9 . . ?
C67 C72 H72 117.9 . . ?
C74 C73 S7 123(2) . . ?
C74 C73 S8 120(2) . . ?
S7 C73 S8 117.2(14) . . ?
C73 C74 S9 124(2) . . ?
C73 C74 S10 122.2(18) . . ?
S9 C74 S10 112.8(12) . . ?
C76 C75 S11 126(2) . . ?
C76 C75 S10 114(2) . . ?
S11 C75 S10 118.5(16) . . ?
C75 C76 S9 118(2) . . ?
C75 C76 S12 124(2) . . ?
S9 C76 S12 116.8(17) . . ?
S11 C77 H77A 109.5 . . ?
S11 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
S11 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
S12 C78 H78A 109.5 . . ?
S12 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
S12 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N13 C79 C80 122.2(19) . . ?
N13 C79 H79 118.9 . . ?
C80 C79 H79 118.9 . . ?
C79 C80 C85 117(2) . . ?
C79 C80 C81 127(2) . . ?
C85 C80 C81 115(2) . . ?
O7 C81 C82 116.0(18) . . ?
O7 C81 C80 120.9(18) . . ?
C82 C81 C80 122(2) . . ?
C83 C82 C81 116.8(19) . . ?
C83 C82 H82 121.6 . . ?
C81 C82 H82 121.6 . . ?
C82 C83 C84 125(2) . . ?
C82 C83 H83 117.4 . . ?
C84 C83 H83 117.4 . . ?
C85 C84 C83 113(2) . . ?
C85 C84 H84 123.3 . . ?
C83 C84 H84 123.3 . . ?
C84 C85 C80 127(2) . . ?
C84 C85 H85 116.7 . . ?
C80 C85 H85 116.7 . . ?
N14 C86 C87 124.6(19) . . ?
N14 C86 H86 117.7 . . ?
C87 C86 H86 117.7 . . ?
C88 C87 C86 124(2) . . ?
C88 C87 C92 114(2) . . ?
C86 C87 C92 122(2) . . ?
O8 C88 C89 119.2(18) . . ?
O8 C88 C87 122.4(18) . . ?
C89 C88 C87 118(2) . . ?
C90 C89 C88 125(2) . . ?
C90 C89 H89 117.5 . . ?
C88 C89 H89 117.5 . . ?
C89 C90 C91 122(3) . . ?
C89 C90 H90 119.2 . . ?
C91 C90 H90 119.2 . . ?
C92 C91 C90 112(2) . . ?
C92 C91 H91 123.8 . . ?
C90 C91 H91 123.8 . . ?
C91 C92 C87 128(2) . . ?
C91 C92 H92 116.1 . . ?
C87 C92 H92 116.1 . . ?
C100 C93 C94 113.8(15) . . ?
C100 C93 N13 106.5(13) . . ?
C94 C93 N13 111.4(16) . . ?
C100 C93 H93 108.3 . . ?
C94 C93 H93 108.3 . . ?
N13 C93 H93 108.3 . . ?
C95 C94 C99 114(2) . . ?
C95 C94 C93 122(2) . . ?
C99 C94 C93 124.1(19) . . ?
C94 C95 C96 122(2) . . ?
C94 C95 H95 118.8 . . ?
C96 C95 H95 118.8 . . ?
C97 C96 C95 120(2) . . ?
C97 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
C96 C97 C98 121(2) . . ?
C96 C97 H97 119.6 . . ?
C98 C97 H97 119.6 . . ?
C99 C98 C97 116(2) . . ?
C99 C98 H98 122.2 . . ?
C97 C98 H98 122.2 . . ?
C98 C99 C94 127(2) . . ?
C98 C99 H99 116.4 . . ?
C94 C99 H99 116.4 . . ?
C93 C100 N14 106.5(14) . . ?
C93 C100 C101 114.8(15) . . ?
N14 C100 C101 115.8(17) . . ?
C93 C100 H100 106.4 . . ?
N14 C100 H100 106.4 . . ?
C101 C100 H100 106.4 . . ?
C106 C101 C102 124(2) . . ?
C106 C101 C100 123(2) . . ?
C102 C101 C100 113.4(18) . . ?
C101 C102 C103 114(2) . . ?
C101 C102 H102 123.0 . . ?
C103 C102 H102 123.0 . . ?
C104 C103 C102 120(2) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C103 C104 C105 126(2) . . ?
C103 C104 H104 117.1 . . ?
C105 C104 H104 117.1 . . ?
C106 C105 C104 116(2) . . ?
C106 C105 H105 121.9 . . ?
C104 C105 H105 121.9 . . ?
C101 C106 C105 121(2) . . ?
C101 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
N15 C107 Fe2 169.9(18) . . ?
N16 C108 Fe2 177(2) 1_455 . ?

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
N2 Fe1 N1 C1 178.5(15) . . . . ?
C54 Fe1 N1 C1 84.2(16) . . . . ?
C53 Fe1 N1 C1 -90.4(16) . . . . ?
N3 Fe1 N1 C1 -3.3(14) . . . . ?
N4 Fe1 N1 C1 -178(2) . . . . ?
N2 Fe1 N1 C13 7.6(13) . . . . ?
C54 Fe1 N1 C13 -86.7(14) . . . . ?
C53 Fe1 N1 C13 98.7(14) . . . . ?
N3 Fe1 N1 C13 -174.2(13) . . . . ?
N4 Fe1 N1 C13 11(3) . . . . ?
N1 Fe1 N2 C7 177.9(16) . . . . ?
C54 Fe1 N2 C7 -89.5(16) . . . . ?
C53 Fe1 N2 C7 82.6(16) . . . . ?
N3 Fe1 N2 C7 171(2) . . . . ?
N4 Fe1 N2 C7 -1.3(15) . . . . ?
N1 Fe1 N2 C14 -11.6(12) . . . . ?
C54 Fe1 N2 C14 81.0(12) . . . . ?
C53 Fe1 N2 C14 -106.9(13) . . . . ?
N3 Fe1 N2 C14 -19(3) . . . . ?
N4 Fe1 N2 C14 169.3(13) . . . . ?
N2 Fe1 N3 C2 8(3) . . . . ?
N1 Fe1 N3 C2 1.0(13) . . . . ?
C54 Fe1 N3 C2 -92.4(13) . . . . ?
C53 Fe1 N3 C2 96.7(13) . . . . ?
N4 Fe1 N3 C2 179.6(12) . . . . ?
N2 Fe1 N3 C6 -168(2) . . . . ?
N1 Fe1 N3 C6 -175.0(17) . . . . ?
C54 Fe1 N3 C6 91.6(17) . . . . ?
C53 Fe1 N3 C6 -79.2(17) . . . . ?
N4 Fe1 N3 C6 3.6(18) . . . . ?
N2 Fe1 N4 C8 4.7(15) . . . . ?
N1 Fe1 N4 C8 1(4) . . . . ?
C54 Fe1 N4 C8 99.5(16) . . . . ?
C53 Fe1 N4 C8 -87.8(16) . . . . ?
N3 Fe1 N4 C8 -173.2(15) . . . . ?
N2 Fe1 N4 C12 179.6(17) . . . . ?
N1 Fe1 N4 C12 176(2) . . . . ?
C54 Fe1 N4 C12 -85.6(17) . . . . ?
C53 Fe1 N4 C12 87.1(17) . . . . ?
N3 Fe1 N4 C12 1.8(18) . . . . ?
O4 Mn1 N5 C25 -180(100) . . . . ?
O3 Mn1 N5 C25 0.9(16) . . . . ?
N6 Mn1 N5 C25 -176.1(16) . . . . ?
N7 Mn1 N5 C25 95.1(16) . . . . ?
N8 Mn1 N5 C25 -88.9(16) . . . . ?
O4 Mn1 N5 C39 11(6) . . . . ?
O3 Mn1 N5 C39 -168.7(12) . . . . ?
N6 Mn1 N5 C39 14.3(12) . . . . ?
N7 Mn1 N5 C39 -74.5(13) . . . . ?
N8 Mn1 N5 C39 101.5(13) . . . . ?
O4 Mn1 N6 C32 3.4(18) . . . . ?
O3 Mn1 N6 C32 149(7) . . . . ?
N5 Mn1 N6 C32 -176.1(18) . . . . ?
N7 Mn1 N6 C32 -90.0(18) . . . . ?
N8 Mn1 N6 C32 96.6(18) . . . . ?
O4 Mn1 N6 C46 -169.1(13) . . . . ?
O3 Mn1 N6 C46 -23(8) . . . . ?
N5 Mn1 N6 C46 11.3(13) . . . . ?
N7 Mn1 N6 C46 97.4(14) . . . . ?
N8 Mn1 N6 C46 -75.9(13) . . . . ?
O4 Mn1 N7 C53 -47(6) . . . . ?
O3 Mn1 N7 C53 -142(6) . . . . ?
N5 Mn1 N7 C53 126(6) . . . . ?
N6 Mn1 N7 C53 43(6) . . . . ?
N8 Mn1 N7 C53 97(7) . . . . ?
O4 Mn1 N8 C54 -143(5) . . . 1_455 ?
O3 Mn1 N8 C54 -49(5) . . . 1_455 ?
N5 Mn1 N8 C54 44(5) . . . 1_455 ?
N6 Mn1 N8 C54 126(5) . . . 1_455 ?
N7 Mn1 N8 C54 73(7) . . . 1_455 ?
N10 Fe2 N9 C55 -174.2(15) . . . . ?
C108 Fe2 N9 C55 96.2(15) . . . . ?
C107 Fe2 N9 C55 -78.8(15) . . . . ?
N11 Fe2 N9 C55 6.8(15) . . . . ?
N12 Fe2 N9 C55 -176(2) . . . . ?
N10 Fe2 N9 C67 0.9(12) . . . . ?
C108 Fe2 N9 C67 -88.7(13) . . . . ?
C107 Fe2 N9 C67 96.3(13) . . . . ?
N11 Fe2 N9 C67 -178.1(13) . . . . ?
N12 Fe2 N9 C67 -1(3) . . . . ?
N9 Fe2 N10 C68 -2.0(12) . . . . ?
C108 Fe2 N10 C68 89.2(14) . . . . ?
C107 Fe2 N10 C68 -96.8(13) . . . . ?
N11 Fe2 N10 C68 2(3) . . . . ?
N12 Fe2 N10 C68 177.6(13) . . . . ?
N9 Fe2 N10 C61 -169.9(14) . . . . ?
C108 Fe2 N10 C61 -78.8(15) . . . . ?
C107 Fe2 N10 C61 95.3(15) . . . . ?
N11 Fe2 N10 C61 -166(2) . . . . ?
N12 Fe2 N10 C61 9.7(14) . . . . ?
N10 Fe2 N11 C60 172(2) . . . . ?
N9 Fe2 N11 C60 176(2) . . . . ?
C108 Fe2 N11 C60 84(2) . . . . ?
C107 Fe2 N11 C60 -88(2) . . . . ?
N12 Fe2 N11 C60 -4(2) . . . . ?
N10 Fe2 N11 C56 -11(3) . . . . ?
N9 Fe2 N11 C56 -7.0(13) . . . . ?
C108 Fe2 N11 C56 -98.1(14) . . . . ?
C107 Fe2 N11 C56 89.1(14) . . . . ?
N12 Fe2 N11 C56 173.7(13) . . . . ?
N10 Fe2 N12 C66 179(2) . . . . ?
N9 Fe2 N12 C66 -179(2) . . . . ?
C108 Fe2 N12 C66 -91(2) . . . . ?
C107 Fe2 N12 C66 83(2) . . . . ?
N11 Fe2 N12 C66 -2(2) . . . . ?
N10 Fe2 N12 C62 -2.3(13) . . . . ?
N9 Fe2 N12 C62 -1(3) . . . . ?
C108 Fe2 N12 C62 87.6(14) . . . . ?
C107 Fe2 N12 C62 -98.9(14) . . . . ?
N11 Fe2 N12 C62 176.5(13) . . . . ?
O8 Mn2 N13 C79 -170(9) . . . . ?
O7 Mn2 N13 C79 -1.3(17) . . . . ?
N14 Mn2 N13 C79 179.8(18) . . . . ?
N16 Mn2 N13 C79 -92.5(17) . . . . ?
N15 Mn2 N13 C79 92.5(17) . . . . ?
O8 Mn2 N13 C93 27(10) . . . . ?
O7 Mn2 N13 C93 -164.1(11) . . . . ?
N14 Mn2 N13 C93 17.0(11) . . . . ?
N16 Mn2 N13 C93 104.7(11) . . . . ?
N15 Mn2 N13 C93 -70.3(11) . . . . ?
O8 Mn2 N14 C86 4.8(17) . . . . ?
O7 Mn2 N14 C86 172(6) . . . . ?
N13 Mn2 N14 C86 -175.9(18) . . . . ?
N16 Mn2 N14 C86 94.7(17) . . . . ?
N15 Mn2 N14 C86 -88.0(17) . . . . ?
O8 Mn2 N14 C100 -168.8(12) . . . . ?
O7 Mn2 N14 C100 -1(7) . . . . ?
N13 Mn2 N14 C100 10.5(12) . . . . ?
N16 Mn2 N14 C100 -78.9(12) . . . . ?
N15 Mn2 N14 C100 98.4(12) . . . . ?
O8 Mn2 N15 C107 155(4) . . . . ?
O7 Mn2 N15 C107 62(4) . . . . ?
N13 Mn2 N15 C107 -29(4) . . . . ?
N14 Mn2 N15 C107 -113(4) . . . . ?
N16 Mn2 N15 C107 -86(8) . . . . ?
O8 Mn2 N16 C108 50(3) . . . 1_655 ?
O7 Mn2 N16 C108 142(3) . . . 1_655 ?
N13 Mn2 N16 C108 -127(3) . . . 1_655 ?
N14 Mn2 N16 C108 -43(3) . . . 1_655 ?
N15 Mn2 N16 C108 -70(7) . . . 1_655 ?
O4 Mn1 O3 C27 175.1(16) . . . . ?
N5 Mn1 O3 C27 -5.0(16) . . . . ?
N6 Mn1 O3 C27 29(8) . . . . ?
N7 Mn1 O3 C27 -91.1(16) . . . . ?
N8 Mn1 O3 C27 81.8(16) . . . . ?
O3 Mn1 O4 C34 178.1(17) . . . . ?
N5 Mn1 O4 C34 -1(6) . . . . ?
N6 Mn1 O4 C34 -4.9(17) . . . . ?
N7 Mn1 O4 C34 83.4(17) . . . . ?
N8 Mn1 O4 C34 -91.7(17) . . . . ?
O8 Mn2 O7 C81 175.0(16) . . . . ?
N13 Mn2 O7 C81 -4.2(16) . . . . ?
N14 Mn2 O7 C81 8(7) . . . . ?
N16 Mn2 O7 C81 84.9(16) . . . . ?
N15 Mn2 O7 C81 -91.9(16) . . . . ?
O7 Mn2 O8 C88 175.4(16) . . . . ?
N13 Mn2 O8 C88 -16(11) . . . . ?
N14 Mn2 O8 C88 -5.8(16) . . . . ?
N16 Mn2 O8 C88 -93.4(16) . . . . ?
N15 Mn2 O8 C88 81.4(16) . . . . ?
C13 N1 C1 O1 1(3) . . . . ?
Fe1 N1 C1 O1 -168.9(18) . . . . ?
C13 N1 C1 C2 174.2(17) . . . . ?
Fe1 N1 C1 C2 5(2) . . . . ?
C6 N3 C2 C3 -5(3) . . . . ?
Fe1 N3 C2 C3 179.0(17) . . . . ?
C6 N3 C2 C1 177.5(18) . . . . ?
Fe1 N3 C2 C1 1(2) . . . . ?
O1 C1 C2 N3 170.1(19) . . . . ?
N1 C1 C2 N3 -4(3) . . . . ?
O1 C1 C2 C3 -8(3) . . . . ?
N1 C1 C2 C3 178.4(19) . . . . ?
N3 C2 C3 C4 2(3) . . . . ?
C1 C2 C3 C4 179.3(19) . . . . ?
C2 C3 C4 C5 -3(4) . . . . ?
C3 C4 C5 C6 7(4) . . . . ?
C4 C5 C6 N3 -10(3) . . . . ?
C2 N3 C6 C5 9(3) . . . . ?
Fe1 N3 C6 C5 -175.7(16) . . . . ?
C14 N2 C7 O2 11(4) . . . . ?
Fe1 N2 C7 O2 -179(2) . . . . ?
C14 N2 C7 C8 -171.0(15) . . . . ?
Fe1 N2 C7 C8 -2(2) . . . . ?
C12 N4 C8 C9 2(4) . . . . ?
Fe1 N4 C8 C9 177.2(17) . . . . ?
C12 N4 C8 C7 177.9(18) . . . . ?
Fe1 N4 C8 C7 -7(2) . . . . ?
O2 C7 C8 N4 -176(2) . . . . ?
N2 C7 C8 N4 6(3) . . . . ?
O2 C7 C8 C9 0(3) . . . . ?
N2 C7 C8 C9 -177.8(17) . . . . ?
N4 C8 C9 C10 -4(3) . . . . ?
C7 C8 C9 C10 -179.7(17) . . . . ?
C8 C9 C10 C11 -3(3) . . . . ?
C9 C10 C11 C12 11(3) . . . . ?
C8 N4 C12 C11 6(3) . . . . ?
Fe1 N4 C12 C11 -168.7(13) . . . . ?
C10 C11 C12 N4 -12(3) . . . . ?
C1 N1 C13 C18 13(3) . . . . ?
Fe1 N1 C13 C18 -177.1(17) . . . . ?
C1 N1 C13 C14 -171.9(19) . . . . ?
Fe1 N1 C13 C14 -2(2) . . . . ?
N1 C13 C14 C15 174.7(17) . . . . ?
C18 C13 C14 C15 -10(3) . . . . ?
N1 C13 C14 N2 -7(2) . . . . ?
C18 C13 C14 N2 168.6(16) . . . . ?
C7 N2 C14 C15 1(3) . . . . ?
Fe1 N2 C14 C15 -168.7(15) . . . . ?
C7 N2 C14 C13 -176.7(18) . . . . ?
Fe1 N2 C14 C13 13.2(19) . . . . ?
C13 C14 C15 C16 4(3) . . . . ?
N2 C14 C15 C16 -173.8(18) . . . . ?
C14 C15 C16 C17 -7(3) . . . . ?
C14 C15 C16 S1 -179.2(15) . . . . ?
C19 S1 C16 C15 163.6(18) . . . . ?
C19 S1 C16 C17 -9.7(18) . . . . ?
C15 C16 C17 C18 14(3) . . . . ?
S1 C16 C17 C18 -173.1(15) . . . . ?
C15 C16 C17 S2 -179.9(17) . . . . ?
S1 C16 C17 S2 -7(2) . . . . ?
C19 S2 C17 C16 20.0(19) . . . . ?
C19 S2 C17 C18 -176(2) . . . . ?
N1 C13 C18 C17 -167(2) . . . . ?
C14 C13 C18 C17 18(3) . . . . ?
C16 C17 C18 C13 -20(3) . . . . ?
S2 C17 C18 C13 176.1(17) . . . . ?
C22 S3 C20 C19 163(2) . . . . ?
C22 S3 C20 S4 -15.6(17) . . . . ?
C21 S4 C20 C19 -163(2) . . . . ?
C21 S4 C20 S3 15.4(18) . . . . ?
S3 C20 C19 S1 10(3) . . . . ?
S4 C20 C19 S1 -171.7(14) . . . . ?
S3 C20 C19 S2 -179.2(14) . . . . ?
S4 C20 C19 S2 -1(3) . . . . ?
C16 S1 C19 C20 -165(2) . . . . ?
C16 S1 C19 S2 23.1(14) . . . . ?
C17 S2 C19 C20 162(2) . . . . ?
C17 S2 C19 S1 -26.3(14) . . . . ?
C20 S4 C21 C22 -8(3) . . . . ?
C20 S4 C21 S5 164(2) . . . . ?
C23 S5 C21 C22 -163(3) . . . . ?
C23 S5 C21 S4 25(2) . . . . ?
S4 C21 C22 S6 -175.4(18) . . . . ?
S5 C21 C22 S6 12(4) . . . . ?
S4 C21 C22 S3 -1(4) . . . . ?
S5 C21 C22 S3 -173.5(18) . . . . ?
C24 S6 C22 C21 173(3) . . . . ?
C24 S6 C22 S3 -2(3) . . . . ?
C20 S3 C22 C21 10(3) . . . . ?
C20 S3 C22 S6 -175.6(19) . . . . ?
C39 N5 C25 C26 174(2) . . . . ?
Mn1 N5 C25 C26 5(3) . . . . ?
N5 C25 C26 C31 176(2) . . . . ?
N5 C25 C26 C27 -8(4) . . . . ?
Mn1 O3 C27 C28 -167.7(16) . . . . ?
Mn1 O3 C27 C26 4(3) . . . . ?
C25 C26 C27 O3 4(4) . . . . ?
C31 C26 C27 O3 179(2) . . . . ?
C25 C26 C27 C28 175(2) . . . . ?
C31 C26 C27 C28 -10(3) . . . . ?
O3 C27 C28 C29 -171(2) . . . . ?
C26 C27 C28 C29 16(4) . . . . ?
C27 C28 C29 C30 -22(4) . . . . ?
C28 C29 C30 C31 21(4) . . . . ?
C25 C26 C31 C30 -174(2) . . . . ?
C27 C26 C31 C30 11(3) . . . . ?
C29 C30 C31 C26 -17(4) . . . . ?
C46 N6 C32 C33 176.2(18) . . . . ?
Mn1 N6 C32 C33 4(3) . . . . ?
N6 C32 C33 C38 180.0(19) . . . . ?
N6 C32 C33 C34 -11(3) . . . . ?
Mn1 O4 C34 C33 -1(3) . . . . ?
Mn1 O4 C34 C35 -175.1(14) . . . . ?
C38 C33 C34 O4 177.8(19) . . . . ?
C32 C33 C34 O4 10(3) . . . . ?
C38 C33 C34 C35 -8(3) . . . . ?
C32 C33 C34 C35 -175.4(17) . . . . ?
O4 C34 C35 C36 179.2(19) . . . . ?
C33 C34 C35 C36 5(3) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C35 C36 C37 C38 1(4) . . . . ?
C36 C37 C38 C33 -4(3) . . . . ?
C34 C33 C38 C37 7(3) . . . . ?
C32 C33 C38 C37 175.4(19) . . . . ?
C25 N5 C39 C40 24(3) . . . . ?
Mn1 N5 C39 C40 -166.7(14) . . . . ?
C25 N5 C39 C46 153.9(18) . . . . ?
Mn1 N5 C39 C46 -36.5(17) . . . . ?
N5 C39 C40 C41 -103(2) . . . . ?
C46 C39 C40 C41 130(2) . . . . ?
N5 C39 C40 C45 77(3) . . . . ?
C46 C39 C40 C45 -51(3) . . . . ?
C45 C40 C41 C42 0(3) . . . . ?
C39 C40 C41 C42 -180(2) . . . . ?
C40 C41 C42 C43 1(4) . . . . ?
C41 C42 C43 C44 -2(4) . . . . ?
C42 C43 C44 C45 2(4) . . . . ?
C41 C40 C45 C44 0(3) . . . . ?
C39 C40 C45 C44 -180(2) . . . . ?
C43 C44 C45 C40 -1(4) . . . . ?
N5 C39 C46 C47 175.4(16) . . . . ?
C40 C39 C46 C47 -53(2) . . . . ?
N5 C39 C46 N6 41.8(18) . . . . ?
C40 C39 C46 N6 173.7(14) . . . . ?
C32 N6 C46 C47 19(3) . . . . ?
Mn1 N6 C46 C47 -167.5(15) . . . . ?
C32 N6 C46 C39 154.0(17) . . . . ?
Mn1 N6 C46 C39 -32.4(18) . . . . ?
C39 C46 C47 C52 116(2) . . . . ?
N6 C46 C47 C52 -117(2) . . . . ?
C39 C46 C47 C48 -62(3) . . . . ?
N6 C46 C47 C48 66(3) . . . . ?
C52 C47 C48 C49 4(3) . . . . ?
C46 C47 C48 C49 -178(2) . . . . ?
C47 C48 C49 C50 -3(3) . . . . ?
C48 C49 C50 C51 -3(4) . . . . ?
C49 C50 C51 C52 9(4) . . . . ?
C48 C47 C52 C51 2(3) . . . . ?
C46 C47 C52 C51 -176(2) . . . . ?
C50 C51 C52 C47 -8(3) . . . . ?
Mn1 N7 C53 Fe1 27(31) . . . . ?
N2 Fe1 C53 N7 -53(27) . . . . ?
N1 Fe1 C53 N7 -138(27) . . . . ?
C54 Fe1 C53 N7 75(29) . . . . ?
N3 Fe1 C53 N7 141(27) . . . . ?
N4 Fe1 C53 N7 28(27) . . . . ?
N2 Fe1 C54 N8 -2(65) . . . 1_655 ?
N1 Fe1 C54 N8 83(65) . . . 1_655 ?
C53 Fe1 C54 N8 -130(63) . . . 1_655 ?
N3 Fe1 C54 N8 163(65) . . . 1_655 ?
N4 Fe1 C54 N8 -83(65) . . . 1_655 ?
C67 N9 C55 O5 0(3) . . . . ?
Fe2 N9 C55 O5 174.3(19) . . . . ?
C67 N9 C55 C56 -179.0(16) . . . . ?
Fe2 N9 C55 C56 -5(2) . . . . ?
C60 N11 C56 C57 8(3) . . . . ?
Fe2 N11 C56 C57 -170.1(16) . . . . ?
C60 N11 C56 C55 -175.2(17) . . . . ?
Fe2 N11 C56 C55 7(2) . . . . ?
O5 C55 C56 C57 -4(4) . . . . ?
N9 C55 C56 C57 175(2) . . . . ?
O5 C55 C56 N11 180(2) . . . . ?
N9 C55 C56 N11 -2(2) . . . . ?
N11 C56 C57 C58 -10(3) . . . . ?
C55 C56 C57 C58 174(2) . . . . ?
C56 C57 C58 C59 0(3) . . . . ?
C57 C58 C59 C60 10(3) . . . . ?
C58 C59 C60 N11 -12(4) . . . . ?
C56 N11 C60 C59 3(3) . . . . ?
Fe2 N11 C60 C59 -179.8(17) . . . . ?
C68 N10 C61 O6 7(3) . . . . ?
Fe2 N10 C61 O6 175(2) . . . . ?
C68 N10 C61 C62 178.3(15) . . . . ?
Fe2 N10 C61 C62 -14(2) . . . . ?
C66 N12 C62 C63 2(3) . . . . ?
Fe2 N12 C62 C63 -176.2(17) . . . . ?
C66 N12 C62 C61 174.1(18) . . . . ?
Fe2 N12 C62 C61 -5(2) . . . . ?
O6 C61 C62 C63 -7(4) . . . . ?
N10 C61 C62 C63 -179(2) . . . . ?
O6 C61 C62 N12 -177(2) . . . . ?
N10 C61 C62 N12 11(2) . . . . ?
N12 C62 C63 C64 -7(4) . . . . ?
C61 C62 C63 C64 -177(3) . . . . ?
C62 C63 C64 C65 2(4) . . . . ?
C63 C64 C65 C66 5(3) . . . . ?
C62 N12 C66 C65 6(4) . . . . ?
Fe2 N12 C66 C65 -176(2) . . . . ?
C64 C65 C66 N12 -10(4) . . . . ?
C55 N9 C67 C72 -14(3) . . . . ?
Fe2 N9 C67 C72 171.3(16) . . . . ?
C55 N9 C67 C68 175.1(17) . . . . ?
Fe2 N9 C67 C68 0(2) . . . . ?
N9 C67 C68 C69 175.2(15) . . . . ?
C72 C67 C68 C69 3(3) . . . . ?
N9 C67 C68 N10 -2(2) . . . . ?
C72 C67 C68 N10 -173.7(16) . . . . ?
C61 N10 C68 C67 170.7(16) . . . . ?
Fe2 N10 C68 C67 2.5(19) . . . . ?
C61 N10 C68 C69 -6(3) . . . . ?
Fe2 N10 C68 C69 -174.3(13) . . . . ?
C67 C68 C69 C70 1(2) . . . . ?
N10 C68 C69 C70 177.1(17) . . . . ?
C68 C69 C70 C71 -11(3) . . . . ?
C68 C69 C70 S7 -178.3(12) . . . . ?
C73 S7 C70 C69 158.3(16) . . . . ?
C73 S7 C70 C71 -10.3(16) . . . . ?
C69 C70 C71 C72 17(3) . . . . ?
S7 C70 C71 C72 -176.1(15) . . . . ?
C69 C70 C71 S8 -171.1(15) . . . . ?
S7 C70 C71 S8 -4(2) . . . . ?
C73 S8 C71 C72 -173(2) . . . . ?
C73 S8 C71 C70 15.5(17) . . . . ?
C70 C71 C72 C67 -11(3) . . . . ?
S8 C71 C72 C67 176.9(16) . . . . ?
N9 C67 C72 C71 -168.4(19) . . . . ?
C68 C67 C72 C71 3(3) . . . . ?
C70 S7 C73 C74 -162(2) . . . . ?
C70 S7 C73 S8 21.6(15) . . . . ?
C71 S8 C73 C74 160(2) . . . . ?
C71 S8 C73 S7 -23.1(15) . . . . ?
S7 C73 C74 S9 0(3) . . . . ?
S8 C73 C74 S9 177.0(14) . . . . ?
S7 C73 C74 S10 171.7(14) . . . . ?
S8 C73 C74 S10 -12(3) . . . . ?
C76 S9 C74 C73 167(2) . . . . ?
C76 S9 C74 S10 -4.9(18) . . . . ?
C75 S10 C74 C73 -165(2) . . . . ?
C75 S10 C74 S9 6.9(17) . . . . ?
C77 S11 C75 C76 -122(3) . . . . ?
C77 S11 C75 S10 72(2) . . . . ?
C74 S10 C75 C76 -7(3) . . . . ?
C74 S10 C75 S11 160.6(18) . . . . ?
S11 C75 C76 S9 -161.8(18) . . . . ?
S10 C75 C76 S9 4(3) . . . . ?
S11 C75 C76 S12 7(4) . . . . ?
S10 C75 C76 S12 173.7(17) . . . . ?
C74 S9 C76 C75 0(3) . . . . ?
C74 S9 C76 S12 -169.7(17) . . . . ?
C78 S12 C76 C75 133(3) . . . . ?
C78 S12 C76 S9 -57(2) . . . . ?
C93 N13 C79 C80 171.5(18) . . . . ?
Mn2 N13 C79 C80 10(3) . . . . ?
N13 C79 C80 C85 172.1(19) . . . . ?
N13 C79 C80 C81 -16(3) . . . . ?
Mn2 O7 C81 C82 -168.4(13) . . . . ?
Mn2 O7 C81 C80 1(3) . . . . ?
C79 C80 C81 O7 11(3) . . . . ?
C85 C80 C81 O7 -177.7(17) . . . . ?
C79 C80 C81 C82 179.0(19) . . . . ?
C85 C80 C81 C82 -9(3) . . . . ?
O7 C81 C82 C83 177.6(17) . . . . ?
C80 C81 C82 C83 9(3) . . . . ?
C81 C82 C83 C84 -3(3) . . . . ?
C82 C83 C84 C85 -1(3) . . . . ?
C83 C84 C85 C80 0(4) . . . . ?
C79 C80 C85 C84 177(2) . . . . ?
C81 C80 C85 C84 5(3) . . . . ?
C100 N14 C86 C87 168.4(18) . . . . ?
Mn2 N14 C86 C87 -5(3) . . . . ?
N14 C86 C87 C88 3(3) . . . . ?
N14 C86 C87 C92 177(2) . . . . ?
Mn2 O8 C88 C89 -175.3(13) . . . . ?
Mn2 O8 C88 C87 6(3) . . . . ?
C86 C87 C88 O8 -4(3) . . . . ?
C92 C87 C88 O8 -178.3(17) . . . . ?
C86 C87 C88 C89 177.6(18) . . . . ?
C92 C87 C88 C89 3(3) . . . . ?
O8 C88 C89 C90 176(2) . . . . ?
C87 C88 C89 C90 -5(3) . . . . ?
C88 C89 C90 C91 4(4) . . . . ?
C89 C90 C91 C92 -1(3) . . . . ?
C90 C91 C92 C87 -1(3) . . . . ?
C88 C87 C92 C91 0(3) . . . . ?
C86 C87 C92 C91 -175(2) . . . . ?
C79 N13 C93 C100 153.7(18) . . . . ?
Mn2 N13 C93 C100 -42.4(16) . . . . ?
C79 N13 C93 C94 29(2) . . . . ?
Mn2 N13 C93 C94 -167.0(12) . . . . ?
C100 C93 C94 C95 137(2) . . . . ?
N13 C93 C94 C95 -102(2) . . . . ?
C100 C93 C94 C99 -45(3) . . . . ?
N13 C93 C94 C99 76(2) . . . . ?
C99 C94 C95 C96 5(3) . . . . ?
C93 C94 C95 C96 -177(2) . . . . ?
C94 C95 C96 C97 -4(4) . . . . ?
C95 C96 C97 C98 2(4) . . . . ?
C96 C97 C98 C99 -1(3) . . . . ?
C97 C98 C99 C94 2(4) . . . . ?
C95 C94 C99 C98 -4(3) . . . . ?
C93 C94 C99 C98 177(2) . . . . ?
C94 C93 C100 N14 172.9(17) . . . . ?
N13 C93 C100 N14 49.8(19) . . . . ?
C94 C93 C100 C101 -58(2) . . . . ?
N13 C93 C100 C101 179.3(16) . . . . ?
C86 N14 C100 C93 149.1(18) . . . . ?
Mn2 N14 C100 C93 -37.1(18) . . . . ?
C86 N14 C100 C101 20(3) . . . . ?
Mn2 N14 C100 C101 -166.0(13) . . . . ?
C93 C100 C101 C106 117(2) . . . . ?
N14 C100 C101 C106 -118(2) . . . . ?
C93 C100 C101 C102 -59(3) . . . . ?
N14 C100 C101 C102 66(2) . . . . ?
C106 C101 C102 C103 4(3) . . . . ?
C100 C101 C102 C103 179.4(19) . . . . ?
C101 C102 C103 C104 -5(3) . . . . ?
C102 C103 C104 C105 3(4) . . . . ?
C103 C104 C105 C106 -1(4) . . . . ?
C102 C101 C106 C105 -1(4) . . . . ?
C100 C101 C106 C105 -177(2) . . . . ?
C104 C105 C106 C101 0(3) . . . . ?
Mn2 N15 C107 Fe2 -65(13) . . . . ?
N10 Fe2 C107 N15 166(11) . . . . ?
N9 Fe2 C107 N15 82(11) . . . . ?
C108 Fe2 C107 N15 -60(15) . . . . ?
N11 Fe2 C107 N15 0(11) . . . . ?
N12 Fe2 C107 N15 -112(11) . . . . ?
N10 Fe2 C108 N16 -103(32) . . . 1_455 ?
N9 Fe2 C108 N16 -20(32) . . . 1_455 ?
C107 Fe2 C108 N16 123(31) . . . 1_455 ?
N11 Fe2 C108 N16 63(32) . . . 1_455 ?
N12 Fe2 C108 N16 175(100) . . . 1_455 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.218 0.613 0.936 644.3 123.8
2 0.312 0.181 0.380 6.9 -0.3
_platon_squeeze_details          
;
;

_chemical_absolute_configuration rm
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.971
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.194


