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

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

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1036806'
_audit_update_record             
;
2014-12-01 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 Cl2 Fe2 N2 O2'
_chemical_formula_weight         761.32

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.271(2)
_cell_length_b                   20.397(4)
_cell_length_c                   17.702(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.15(3)
_cell_angle_gamma                90.00
_cell_volume                     3579.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    951
_cell_measurement_theta_min      2.3255
_cell_measurement_theta_max      27.6625

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7958
_exptl_absorpt_correction_T_max  0.8648
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.0720 (selected reflections only, before parameter refinement)
 R(int) =  0.0348 (selected reflections only, after parameter refinement)
;

_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            32914
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.55
_reflns_number_total             6692
_reflns_number_gt                5650
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_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. The following restraints
 were applied (given as SHELXL lines): 
 SAME C5 < C1
 SAME C1' > C5'
 SIMU C1 > C5'
;

_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)+(0.0399P)²+7.7878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6692
_refine_ls_number_parameters     479
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.133
_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 0.18395(5) 0.74262(2) 0.40304(3) 0.03522(15) Uani 1 1 d . A .
Fe2 Fe 0.43065(5) 0.75907(3) 0.42639(3) 0.03941(16) Uani 1 1 d . . .
C1 C 0.0641(14) 0.6700(7) 0.3298(5) 0.054(3) Uani 0.711(19) 1 d PDU A 1
H1 H 0.0706 0.6595 0.2798 0.064 Uiso 0.711(19) 1 calc PR A 1
C2 C -0.0166(13) 0.7187(6) 0.3491(10) 0.064(4) Uani 0.711(19) 1 d PDU A 1
H2 H -0.0744 0.7464 0.3141 0.077 Uiso 0.711(19) 1 calc PR A 1
C3 C 0.0043(13) 0.7184(6) 0.4293(10) 0.066(4) Uani 0.711(19) 1 d PDU A 1
H3 H -0.0367 0.7466 0.4574 0.079 Uiso 0.711(19) 1 calc PR A 1
C4 C 0.0958(18) 0.6698(8) 0.4615(6) 0.066(4) Uani 0.711(19) 1 d PDU A 1
H4 H 0.1260 0.6592 0.5143 0.079 Uiso 0.711(19) 1 calc PR A 1
C5 C 0.1343(10) 0.6395(4) 0.4002(9) 0.055(3) Uani 0.711(19) 1 d PDU A 1
H5 H 0.1956 0.6052 0.4048 0.066 Uiso 0.711(19) 1 calc PR A 1
C1' C -0.028(3) 0.7337(13) 0.395(2) 0.054(6) Uani 0.289(19) 1 d PDU A 2
H1' H -0.0829 0.7703 0.3918 0.065 Uiso 0.289(19) 1 calc PR A 2
C2' C 0.038(4) 0.7010(17) 0.4623(11) 0.055(7) Uani 0.289(19) 1 d PDU A 2
H2' H 0.0310 0.7097 0.5127 0.066 Uiso 0.289(19) 1 calc PR A 2
C3' C 0.116(3) 0.6528(16) 0.441(2) 0.059(7) Uani 0.289(19) 1 d PDU A 2
H3' H 0.1729 0.6243 0.4748 0.071 Uiso 0.289(19) 1 calc PR A 2
C4' C 0.095(3) 0.6532(13) 0.360(2) 0.060(7) Uani 0.289(19) 1 d PDU A 2
H4' H 0.1361 0.6257 0.3310 0.072 Uiso 0.289(19) 1 calc PR A 2
C5' C 0.003(4) 0.7023(19) 0.3307(11) 0.047(6) Uani 0.289(19) 1 d PDU A 2
H5' H -0.0329 0.7127 0.2782 0.057 Uiso 0.289(19) 1 calc PR A 2
C6 C 0.5903(6) 0.7198(4) 0.5181(3) 0.0800(19) Uani 1 1 d . A .
H6 H 0.5952 0.7230 0.5712 0.096 Uiso 1 1 calc R . .
C7 C 0.5309(6) 0.6695(3) 0.4690(5) 0.091(2) Uani 1 1 d . A .
H7 H 0.4878 0.6330 0.4827 0.110 Uiso 1 1 calc R . .
C8 C 0.5480(6) 0.6840(3) 0.3935(4) 0.0814(18) Uani 1 1 d . A .
H8 H 0.5188 0.6582 0.3489 0.098 Uiso 1 1 calc R . .
C9 C 0.6159(5) 0.7430(3) 0.3981(3) 0.0679(14) Uani 1 1 d . A .
H9 H 0.6401 0.7643 0.3573 0.081 Uiso 1 1 calc R . .
C10 C 0.6409(5) 0.7645(3) 0.4749(3) 0.0709(15) Uani 1 1 d . A .
H10 H 0.6851 0.8032 0.4942 0.085 Uiso 1 1 calc R . .
C11 C 0.2902(4) 0.73864(18) 0.3322(2) 0.0404(9) Uani 1 1 d . A .
O11 O 0.2849(3) 0.72713(15) 0.26609(17) 0.0561(8) Uani 1 1 d . . .
C12 C 0.3117(4) 0.77192(18) 0.4890(2) 0.0352(8) Uani 1 1 d . A .
N1 N 0.3219(3) 0.79143(18) 0.56138(19) 0.0455(8) Uani 1 1 d . . .
C13 C 0.4417(5) 0.8274(3) 0.6078(3) 0.0707(15) Uani 1 1 d . A .
H13A H 0.5002 0.7976 0.6429 0.106 Uiso 1 1 calc R . .
H13B H 0.4134 0.8615 0.6373 0.106 Uiso 1 1 calc R . .
H13C H 0.4893 0.8464 0.5731 0.106 Uiso 1 1 calc R . .
C14 C 0.2216(5) 0.7746(2) 0.6041(2) 0.0524(11) Uani 1 1 d . A .
C15 C 0.1147(5) 0.8169(3) 0.6020(3) 0.0592(12) Uani 1 1 d . . .
C16 C 0.0240(6) 0.7969(3) 0.6432(3) 0.0753(16) Uani 1 1 d . A .
H16 H -0.0488 0.8240 0.6433 0.090 Uiso 1 1 calc R . .
C17 C 0.0370(6) 0.7396(4) 0.6833(4) 0.0839(18) Uani 1 1 d . . .
H17 H -0.0269 0.7276 0.7095 0.101 Uiso 1 1 calc R A .
C18 C 0.1447(7) 0.6995(3) 0.6850(3) 0.0796(17) Uani 1 1 d . A .
H18 H 0.1542 0.6606 0.7134 0.096 Uiso 1 1 calc R . .
C19 C 0.2396(5) 0.7159(3) 0.6453(3) 0.0633(13) Uani 1 1 d . . .
C20 C 0.0967(6) 0.8797(3) 0.5581(4) 0.0806(17) Uani 1 1 d . A .
H20A H 0.0172 0.9015 0.5641 0.121 Uiso 1 1 calc R . .
H20B H 0.0875 0.8711 0.5036 0.121 Uiso 1 1 calc R . .
H20C H 0.1739 0.9072 0.5781 0.121 Uiso 1 1 calc R . .
C21 C 0.3555(6) 0.6705(3) 0.6479(3) 0.0864(19) Uani 1 1 d . A .
H21A H 0.3616 0.6620 0.5956 0.130 Uiso 1 1 calc R . .
H21B H 0.3413 0.6300 0.6723 0.130 Uiso 1 1 calc R . .
H21C H 0.4377 0.6904 0.6776 0.130 Uiso 1 1 calc R . .
C22 C 0.1573(4) 0.83280(18) 0.3735(2) 0.0353(8) Uani 1 1 d . A .
O2 O 0.0486(3) 0.86301(15) 0.3544(2) 0.0587(8) Uani 1 1 d . . .
N2 N 0.2742(3) 0.87223(14) 0.36925(18) 0.0340(7) Uani 1 1 d . . .
C23 C 0.3998(4) 0.84465(18) 0.3893(2) 0.0381(8) Uani 1 1 d . A .
C24 C 0.4985(4) 0.8849(2) 0.3723(3) 0.0517(11) Uani 1 1 d . . .
C25 C 0.5772(5) 0.9189(2) 0.3468(3) 0.0553(11) Uani 1 1 d . A .
C26 C 0.6634(5) 0.9609(2) 0.3153(3) 0.0522(11) Uani 1 1 d . . .
C27 C 0.8002(5) 0.9482(2) 0.3257(3) 0.0582(12) Uani 1 1 d . A .
H27 H 0.8399 0.9125 0.3556 0.070 Uiso 1 1 calc R . .
C28 C 0.8753(5) 0.9878(3) 0.2925(4) 0.0694(15) Uani 1 1 d . . .
H28 H 0.9664 0.9784 0.2995 0.083 Uiso 1 1 calc R A .
C29 C 0.8222(6) 1.0397(3) 0.2500(4) 0.0733(15) Uani 1 1 d . A .
H29 H 0.8764 1.0666 0.2285 0.088 Uiso 1 1 calc R . .
C30 C 0.6907(6) 1.0534(3) 0.2380(3) 0.0740(15) Uani 1 1 d . . .
H30 H 0.6546 1.0894 0.2075 0.089 Uiso 1 1 calc R A .
C31 C 0.6090(4) 1.0160(3) 0.2696(3) 0.0636(13) Uani 1 1 d . A .
H31 H 0.5182 1.0265 0.2612 0.076 Uiso 1 1 calc R . .
C32 C 0.2530(4) 0.93771(18) 0.3363(3) 0.0407(9) Uani 1 1 d . A .
C33 C 0.2691(5) 0.9914(2) 0.3867(3) 0.0574(12) Uani 1 1 d . . .
C34 C 0.2508(6) 1.0535(2) 0.3531(5) 0.0784(18) Uani 1 1 d . A .
H34 H 0.2619 1.0903 0.3852 0.094 Uiso 1 1 calc R . .
C35 C 0.2173(6) 1.0615(3) 0.2744(5) 0.089(2) Uani 1 1 d . . .
H35 H 0.2053 1.1035 0.2533 0.106 Uiso 1 1 calc R A .
C36 C 0.2005(6) 1.0078(3) 0.2251(4) 0.0763(17) Uani 1 1 d . A .
H36 H 0.1760 1.0140 0.1712 0.092 Uiso 1 1 calc R . .
C37 C 0.2200(4) 0.9450(2) 0.2554(3) 0.0518(11) Uani 1 1 d . . .
C38 C 0.3051(7) 0.9838(3) 0.4733(4) 0.0860(18) Uani 1 1 d . A .
H38A H 0.2400 0.9562 0.4878 0.129 Uiso 1 1 calc R . .
H38B H 0.3058 1.0260 0.4973 0.129 Uiso 1 1 calc R . .
H38C H 0.3930 0.9643 0.4906 0.129 Uiso 1 1 calc R . .
C39 C 0.2096(6) 0.8873(3) 0.2021(3) 0.0703(14) Uani 1 1 d . A .
H39A H 0.1837 0.9019 0.1487 0.105 Uiso 1 1 calc R . .
H39B H 0.1431 0.8574 0.2110 0.105 Uiso 1 1 calc R . .
H39C H 0.2954 0.8656 0.2123 0.105 Uiso 1 1 calc R . .
C40 C 0.8224(8) 0.5627(4) 0.4892(6) 0.137(4) Uani 1 1 d . . .
H40A H 0.8678 0.5574 0.4479 0.165 Uiso 1 1 calc R . .
H40B H 0.7905 0.6075 0.4875 0.165 Uiso 1 1 calc R . .
Cl1 Cl 0.6818(3) 0.50849(12) 0.47170(17) 0.1527(10) Uani 1 1 d . . .
Cl2 Cl 0.9333(3) 0.54865(13) 0.57660(15) 0.1346(8) 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 C12 1.830(4) . ?
Fe1 C11 1.867(4) . ?
Fe1 C22 1.912(4) . ?
Fe1 C3 2.077(10) . ?
Fe1 C2 2.090(13) . ?
Fe1 C4' 2.09(2) . ?
Fe1 C3' 2.13(3) . ?
Fe1 C5' 2.13(4) . ?
Fe1 C1 2.135(10) . ?
Fe1 C4 2.142(14) . ?
Fe1 C1' 2.15(3) . ?
Fe1 C5 2.162(9) . ?
Fe2 C23 1.863(4) . ?
Fe2 C12 1.870(4) . ?
Fe2 C11 1.943(4) . ?
Fe2 C10 2.108(5) . ?
Fe2 C9 2.115(5) . ?
Fe2 C8 2.123(5) . ?
Fe2 C7 2.135(5) . ?
Fe2 C6 2.139(5) . ?
C1 C2 1.393(12) . ?
C1 C5 1.410(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(11) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C1' C2' 1.385(16) . ?
C1' C5' 1.40(2) . ?
C1' H1' 0.9300 . ?
C2' C3' 1.383(16) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.387(16) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.386(16) . ?
C4' H4' 0.9300 . ?
C5' H5' 0.9300 . ?
C6 C10 1.377(8) . ?
C6 C7 1.379(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.425(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 O11 1.181(5) . ?
C12 N1 1.320(5) . ?
N1 C14 1.469(5) . ?
N1 C13 1.483(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.388(7) . ?
C14 C15 1.390(6) . ?
C15 C16 1.385(7) . ?
C15 C20 1.486(8) . ?
C16 C17 1.357(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(7) . ?
C18 H18 0.9300 . ?
C19 C21 1.500(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O2 1.242(4) . ?
C22 N2 1.463(4) . ?
N2 C23 1.366(5) . ?
N2 C32 1.451(5) . ?
C23 C24 1.396(6) . ?
C24 C25 1.236(6) . ?
C25 C26 1.445(6) . ?
C26 C27 1.392(7) . ?
C26 C31 1.412(7) . ?
C27 C28 1.353(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.332(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.341(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.391(6) . ?
C32 C33 1.395(6) . ?
C33 C34 1.392(7) . ?
C33 C38 1.488(8) . ?
C34 C35 1.354(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(7) . ?
C36 H36 0.9300 . ?
C37 C39 1.494(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 Cl2 1.689(10) . ?
C40 Cl1 1.780(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?

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
C12 Fe1 C11 98.88(17) . . ?
C12 Fe1 C22 86.17(16) . . ?
C11 Fe1 C22 85.72(16) . . ?
C12 Fe1 C3 112.2(5) . . ?
C11 Fe1 C3 148.2(4) . . ?
C22 Fe1 C3 102.6(4) . . ?
C12 Fe1 C2 149.7(5) . . ?
C11 Fe1 C2 111.3(5) . . ?
C22 Fe1 C2 92.7(3) . . ?
C3 Fe1 C2 38.7(4) . . ?
C12 Fe1 C4' 137.5(12) . . ?
C11 Fe1 C4' 89.6(8) . . ?
C22 Fe1 C4' 136.2(12) . . ?
C3 Fe1 C4' 63.1(7) . . ?
C2 Fe1 C4' 49.2(8) . . ?
C12 Fe1 C3' 104.2(10) . . ?
C11 Fe1 C3' 118.1(11) . . ?
C22 Fe1 C3' 151.4(9) . . ?
C3 Fe1 C3' 48.8(9) . . ?
C2 Fe1 C3' 64.9(9) . . ?
C4' Fe1 C3' 38.3(6) . . ?
C12 Fe1 C5' 161.8(8) . . ?
C11 Fe1 C5' 98.7(8) . . ?
C22 Fe1 C5' 99.6(10) . . ?
C3 Fe1 C5' 49.8(8) . . ?
C2 Fe1 C5' 14.6(7) . . ?
C4' Fe1 C5' 38.3(6) . . ?
C3' Fe1 C5' 63.1(10) . . ?
C12 Fe1 C1 154.9(4) . . ?
C11 Fe1 C1 84.7(3) . . ?
C22 Fe1 C1 118.9(4) . . ?
C3 Fe1 C1 64.3(4) . . ?
C2 Fe1 C1 38.5(3) . . ?
C4' Fe1 C1 17.5(10) . . ?
C3' Fe1 C1 53.7(9) . . ?
C5' Fe1 C1 24.8(8) . . ?
C12 Fe1 C4 97.3(3) . . ?
C11 Fe1 C4 133.6(5) . . ?
C22 Fe1 C4 138.7(6) . . ?
C3 Fe1 C4 38.2(4) . . ?
C2 Fe1 C4 64.4(5) . . ?
C4' Fe1 C4 51.1(9) . . ?
C3' Fe1 C4 15.6(8) . . ?
C5' Fe1 C4 67.0(9) . . ?
C1 Fe1 C4 64.0(4) . . ?
C12 Fe1 C1' 125.4(9) . . ?
C11 Fe1 C1' 135.1(9) . . ?
C22 Fe1 C1' 89.6(6) . . ?
C3 Fe1 C1' 18.8(5) . . ?
C2 Fe1 C1' 24.4(7) . . ?
C4' Fe1 C1' 64.2(8) . . ?
C3' Fe1 C1' 62.5(9) . . ?
C5' Fe1 C1' 38.3(6) . . ?
C1 Fe1 C1' 59.1(8) . . ?
C4 Fe1 C1' 55.1(6) . . ?
C12 Fe1 C5 116.8(4) . . ?
C11 Fe1 C5 96.7(4) . . ?
C22 Fe1 C5 156.0(3) . . ?
C3 Fe1 C5 63.7(4) . . ?
C2 Fe1 C5 64.1(4) . . ?
C4' Fe1 C5 20.8(9) . . ?
C3' Fe1 C5 22.4(8) . . ?
C5' Fe1 C5 56.4(9) . . ?
C1 Fe1 C5 38.3(3) . . ?
C4 Fe1 C5 37.8(3) . . ?
C1' Fe1 C5 71.8(7) . . ?
C23 Fe2 C12 90.01(16) . . ?
C23 Fe2 C11 83.02(16) . . ?
C12 Fe2 C11 94.86(17) . . ?
C23 Fe2 C10 99.0(2) . . ?
C12 Fe2 C10 120.7(2) . . ?
C11 Fe2 C10 144.3(2) . . ?
C23 Fe2 C9 98.2(2) . . ?
C12 Fe2 C9 158.3(2) . . ?
C11 Fe2 C9 106.0(2) . . ?
C10 Fe2 C9 38.3(2) . . ?
C23 Fe2 C8 129.5(2) . . ?
C12 Fe2 C8 140.3(2) . . ?
C11 Fe2 C8 87.6(2) . . ?
C10 Fe2 C8 63.6(2) . . ?
C9 Fe2 C8 38.1(2) . . ?
C23 Fe2 C7 161.5(2) . . ?
C12 Fe2 C7 103.9(2) . . ?
C11 Fe2 C7 107.5(3) . . ?
C10 Fe2 C7 63.5(3) . . ?
C9 Fe2 C7 64.6(2) . . ?
C8 Fe2 C7 39.1(2) . . ?
C23 Fe2 C6 130.1(3) . . ?
C12 Fe2 C6 95.31(19) . . ?
C11 Fe2 C6 145.2(2) . . ?
C10 Fe2 C6 37.8(2) . . ?
C9 Fe2 C6 64.1(2) . . ?
C8 Fe2 C6 63.9(2) . . ?
C7 Fe2 C6 37.7(3) . . ?
C23 Fe2 Fe1 89.74(12) . . ?
C12 Fe2 Fe1 47.20(12) . . ?
C11 Fe2 Fe1 48.03(12) . . ?
C10 Fe2 Fe1 165.44(17) . . ?
C9 Fe2 Fe1 151.89(18) . . ?
C8 Fe2 Fe1 119.03(19) . . ?
C7 Fe2 Fe1 108.68(19) . . ?
C6 Fe2 Fe1 128.51(19) . . ?
C2 C1 C5 107.3(9) . . ?
C2 C1 Fe1 69.0(7) . . ?
C5 C1 Fe1 71.9(6) . . ?
C2 C1 H1 126.4 . . ?
C5 C1 H1 126.4 . . ?
Fe1 C1 H1 124.4 . . ?
C3 C2 C1 107.9(9) . . ?
C3 C2 Fe1 70.2(6) . . ?
C1 C2 Fe1 72.5(7) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 122.9 . . ?
C2 C3 C4 109.4(10) . . ?
C2 C3 Fe1 71.2(7) . . ?
C4 C3 Fe1 73.4(7) . . ?
C2 C3 H3 125.3 . . ?
C4 C3 H3 125.3 . . ?
Fe1 C3 H3 121.7 . . ?
C3 C4 C5 107.4(10) . . ?
C3 C4 Fe1 68.3(6) . . ?
C5 C4 Fe1 71.9(7) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Fe1 C4 H4 125.0 . . ?
C4 C5 C1 108.0(10) . . ?
C4 C5 Fe1 70.4(7) . . ?
C1 C5 Fe1 69.8(6) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 125.4 . . ?
C2' C1' C5' 108.5(14) . . ?
C2' C1' Fe1 74(2) . . ?
C5' C1' Fe1 70(2) . . ?
C2' C1' H1' 125.8 . . ?
C5' C1' H1' 125.8 . . ?
Fe1 C1' H1' 121.7 . . ?
C3' C2' C1' 106.7(17) . . ?
C3' C2' Fe1 68.2(19) . . ?
C1' C2' Fe1 69(2) . . ?
C3' C2' H2' 126.6 . . ?
C1' C2' H2' 126.6 . . ?
Fe1 C2' H2' 127.7 . . ?
C2' C3' C4' 109.9(18) . . ?
C2' C3' Fe1 74.7(19) . . ?
C4' C3' Fe1 69.3(15) . . ?
C2' C3' H3' 125.1 . . ?
C4' C3' H3' 125.1 . . ?
Fe1 C3' H3' 122.4 . . ?
C5' C4' C3' 107.0(16) . . ?
C5' C4' Fe1 72.3(18) . . ?
C3' C4' Fe1 72.3(17) . . ?
C5' C4' H4' 126.5 . . ?
C3' C4' H4' 126.5 . . ?
Fe1 C4' H4' 120.7 . . ?
C4' C5' C1' 107.7(14) . . ?
C4' C5' Fe1 69.4(16) . . ?
C1' C5' Fe1 72(2) . . ?
C4' C5' H5' 126.1 . . ?
C1' C5' H5' 126.1 . . ?
Fe1 C5' H5' 124.5 . . ?
C10 C6 C7 108.1(6) . . ?
C10 C6 Fe2 69.9(3) . . ?
C7 C6 Fe2 71.0(3) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe2 C6 H6 124.8 . . ?
C6 C7 C8 107.1(6) . . ?
C6 C7 Fe2 71.3(3) . . ?
C8 C7 Fe2 70.0(3) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 H7 126.4 . . ?
Fe2 C7 H7 123.9 . . ?
C9 C8 C7 108.0(6) . . ?
C9 C8 Fe2 70.7(3) . . ?
C7 C8 Fe2 70.9(3) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe2 C8 H8 124.0 . . ?
C8 C9 C10 107.1(5) . . ?
C8 C9 Fe2 71.2(3) . . ?
C10 C9 Fe2 70.5(3) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 H9 126.4 . . ?
Fe2 C9 H9 123.5 . . ?
C6 C10 C9 109.6(6) . . ?
C6 C10 Fe2 72.3(3) . . ?
C9 C10 Fe2 71.1(3) . . ?
C6 C10 H10 125.2 . . ?
C9 C10 H10 125.2 . . ?
Fe2 C10 H10 123.0 . . ?
O11 C11 Fe1 142.2(3) . . ?
O11 C11 Fe2 136.4(3) . . ?
Fe1 C11 Fe2 81.25(16) . . ?
N1 C12 Fe1 139.8(3) . . ?
N1 C12 Fe2 136.0(3) . . ?
Fe1 C12 Fe2 84.22(16) . . ?
C12 N1 C14 122.8(3) . . ?
C12 N1 C13 122.0(4) . . ?
C14 N1 C13 115.0(3) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 123.0(4) . . ?
C19 C14 N1 117.2(4) . . ?
C15 C14 N1 119.8(4) . . ?
C16 C15 C14 116.1(5) . . ?
C16 C15 C20 121.3(5) . . ?
C14 C15 C20 122.6(4) . . ?
C17 C16 C15 122.8(5) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 119.6(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 121.0(6) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 117.5(5) . . ?
C18 C19 C21 119.5(5) . . ?
C14 C19 C21 123.0(5) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 N2 113.8(3) . . ?
O2 C22 Fe1 127.3(3) . . ?
N2 C22 Fe1 118.8(2) . . ?
C23 N2 C32 121.0(3) . . ?
C23 N2 C22 119.5(3) . . ?
C32 N2 C22 119.2(3) . . ?
N2 C23 C24 113.1(3) . . ?
N2 C23 Fe2 122.6(3) . . ?
C24 C23 Fe2 124.1(3) . . ?
C25 C24 C23 171.4(5) . . ?
C24 C25 C26 177.1(5) . . ?
C27 C26 C31 117.3(4) . . ?
C27 C26 C25 122.5(5) . . ?
C31 C26 C25 120.1(4) . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 121.6(5) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 121.6(5) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 119.2(4) . . ?
C30 C31 H31 120.4 . . ?
C26 C31 H31 120.4 . . ?
C37 C32 C33 122.1(4) . . ?
C37 C32 N2 118.9(4) . . ?
C33 C32 N2 119.0(4) . . ?
C34 C33 C32 117.5(5) . . ?
C34 C33 C38 120.3(5) . . ?
C32 C33 C38 122.2(4) . . ?
C35 C34 C33 121.2(5) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 120.7(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 120.5(6) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 118.0(5) . . ?
C36 C37 C39 120.4(5) . . ?
C32 C37 C39 121.6(4) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl2 C40 Cl1 112.1(5) . . ?
Cl2 C40 H40A 109.2 . . ?
Cl1 C40 H40A 109.2 . . ?
Cl2 C40 H40B 109.2 . . ?
Cl1 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?

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
C12 Fe1 Fe2 C23 -90.26(19) . . . . ?
C11 Fe1 Fe2 C23 80.82(19) . . . . ?
C22 Fe1 Fe2 C23 -4.47(16) . . . . ?
C3 Fe1 Fe2 C23 -126.1(8) . . . . ?
C2 Fe1 Fe2 C23 91.0(10) . . . . ?
C4' Fe1 Fe2 C23 141.3(14) . . . . ?
C3' Fe1 Fe2 C23 -174.5(13) . . . . ?
C5' Fe1 Fe2 C23 102.1(17) . . . . ?
C1 Fe1 Fe2 C23 121.6(4) . . . . ?
C4 Fe1 Fe2 C23 -157.6(5) . . . . ?
C1' Fe1 Fe2 C23 -81(6) . . . . ?
C5 Fe1 Fe2 C23 162.0(4) . . . . ?
C11 Fe1 Fe2 C12 171.1(2) . . . . ?
C22 Fe1 Fe2 C12 85.78(19) . . . . ?
C3 Fe1 Fe2 C12 -35.9(8) . . . . ?
C2 Fe1 Fe2 C12 -178.8(10) . . . . ?
C4' Fe1 Fe2 C12 -128.4(14) . . . . ?
C3' Fe1 Fe2 C12 -84.3(13) . . . . ?
C5' Fe1 Fe2 C12 -167.6(17) . . . . ?
C1 Fe1 Fe2 C12 -148.1(4) . . . . ?
C4 Fe1 Fe2 C12 -67.3(5) . . . . ?
C1' Fe1 Fe2 C12 9(6) . . . . ?
C5 Fe1 Fe2 C12 -107.7(5) . . . . ?
C12 Fe1 Fe2 C11 -171.1(2) . . . . ?
C22 Fe1 Fe2 C11 -85.29(18) . . . . ?
C3 Fe1 Fe2 C11 153.1(8) . . . . ?
C2 Fe1 Fe2 C11 10.2(10) . . . . ?
C4' Fe1 Fe2 C11 60.5(14) . . . . ?
C3' Fe1 Fe2 C11 104.6(13) . . . . ?
C5' Fe1 Fe2 C11 21.3(17) . . . . ?
C1 Fe1 Fe2 C11 40.8(4) . . . . ?
C4 Fe1 Fe2 C11 121.6(5) . . . . ?
C1' Fe1 Fe2 C11 -162(6) . . . . ?
C5 Fe1 Fe2 C11 81.2(5) . . . . ?
C12 Fe1 Fe2 C10 36.9(7) . . . . ?
C11 Fe1 Fe2 C10 -152.1(7) . . . . ?
C22 Fe1 Fe2 C10 122.7(7) . . . . ?
C3 Fe1 Fe2 C10 1.0(11) . . . . ?
C2 Fe1 Fe2 C10 -141.9(12) . . . . ?
C4' Fe1 Fe2 C10 -91.6(15) . . . . ?
C3' Fe1 Fe2 C10 -47.4(14) . . . . ?
C5' Fe1 Fe2 C10 -130.8(18) . . . . ?
C1 Fe1 Fe2 C10 -111.3(8) . . . . ?
C4 Fe1 Fe2 C10 -30.4(8) . . . . ?
C1' Fe1 Fe2 C10 46(6) . . . . ?
C5 Fe1 Fe2 C10 -70.8(8) . . . . ?
C12 Fe1 Fe2 C9 162.7(4) . . . . ?
C11 Fe1 Fe2 C9 -26.2(4) . . . . ?
C22 Fe1 Fe2 C9 -111.5(3) . . . . ?
C3 Fe1 Fe2 C9 126.9(9) . . . . ?
C2 Fe1 Fe2 C9 -16.0(11) . . . . ?
C4' Fe1 Fe2 C9 34.3(14) . . . . ?
C3' Fe1 Fe2 C9 78.4(13) . . . . ?
C5' Fe1 Fe2 C9 -4.9(17) . . . . ?
C1 Fe1 Fe2 C9 14.6(5) . . . . ?
C4 Fe1 Fe2 C9 95.4(6) . . . . ?
C1' Fe1 Fe2 C9 172(6) . . . . ?
C5 Fe1 Fe2 C9 55.0(5) . . . . ?
C12 Fe1 Fe2 C8 133.3(3) . . . . ?
C11 Fe1 Fe2 C8 -55.6(3) . . . . ?
C22 Fe1 Fe2 C8 -140.9(2) . . . . ?
C3 Fe1 Fe2 C8 97.5(9) . . . . ?
C2 Fe1 Fe2 C8 -45.4(11) . . . . ?
C4' Fe1 Fe2 C8 4.9(14) . . . . ?
C3' Fe1 Fe2 C8 49.0(13) . . . . ?
C5' Fe1 Fe2 C8 -34.3(17) . . . . ?
C1 Fe1 Fe2 C8 -14.8(5) . . . . ?
C4 Fe1 Fe2 C8 66.0(5) . . . . ?
C1' Fe1 Fe2 C8 143(6) . . . . ?
C5 Fe1 Fe2 C8 25.6(5) . . . . ?
C12 Fe1 Fe2 C7 91.8(3) . . . . ?
C11 Fe1 Fe2 C7 -97.1(3) . . . . ?
C22 Fe1 Fe2 C7 177.6(3) . . . . ?
C3 Fe1 Fe2 C7 56.0(9) . . . . ?
C2 Fe1 Fe2 C7 -86.9(11) . . . . ?
C4' Fe1 Fe2 C7 -36.6(14) . . . . ?
C3' Fe1 Fe2 C7 7.6(13) . . . . ?
C5' Fe1 Fe2 C7 -75.8(17) . . . . ?
C1 Fe1 Fe2 C7 -56.3(5) . . . . ?
C4 Fe1 Fe2 C7 24.5(5) . . . . ?
C1' Fe1 Fe2 C7 101(6) . . . . ?
C5 Fe1 Fe2 C7 -15.9(5) . . . . ?
C12 Fe1 Fe2 C6 54.9(3) . . . . ?
C11 Fe1 Fe2 C6 -134.1(3) . . . . ?
C22 Fe1 Fe2 C6 140.6(3) . . . . ?
C3 Fe1 Fe2 C6 19.0(9) . . . . ?
C2 Fe1 Fe2 C6 -123.9(11) . . . . ?
C4' Fe1 Fe2 C6 -73.6(14) . . . . ?
C3' Fe1 Fe2 C6 -29.4(13) . . . . ?
C5' Fe1 Fe2 C6 -112.8(17) . . . . ?
C1 Fe1 Fe2 C6 -93.3(5) . . . . ?
C4 Fe1 Fe2 C6 -12.4(6) . . . . ?
C1' Fe1 Fe2 C6 64(6) . . . . ?
C5 Fe1 Fe2 C6 -52.8(5) . . . . ?
C12 Fe1 C1 C2 125.8(12) . . . . ?
C11 Fe1 C1 C2 -134.6(9) . . . . ?
C22 Fe1 C1 C2 -52.5(9) . . . . ?
C3 Fe1 C1 C2 38.1(7) . . . . ?
C4' Fe1 C1 C2 120(3) . . . . ?
C3' Fe1 C1 C2 94.5(12) . . . . ?
C5' Fe1 C1 C2 -10(2) . . . . ?
C4 Fe1 C1 C2 80.8(8) . . . . ?
C1' Fe1 C1 C2 17.6(8) . . . . ?
C5 Fe1 C1 C2 117.4(10) . . . . ?
C12 Fe1 C1 C5 8.3(15) . . . . ?
C11 Fe1 C1 C5 107.9(9) . . . . ?
C22 Fe1 C1 C5 -169.9(7) . . . . ?
C3 Fe1 C1 C5 -79.3(7) . . . . ?
C2 Fe1 C1 C5 -117.4(10) . . . . ?
C4' Fe1 C1 C5 2(2) . . . . ?
C3' Fe1 C1 C5 -23.0(10) . . . . ?
C5' Fe1 C1 C5 -128(2) . . . . ?
C4 Fe1 C1 C5 -36.7(6) . . . . ?
C1' Fe1 C1 C5 -99.8(9) . . . . ?
C5 C1 C2 C3 0.5(14) . . . . ?
Fe1 C1 C2 C3 -61.6(8) . . . . ?
C5 C1 C2 Fe1 62.0(8) . . . . ?
C12 Fe1 C2 C3 -19.9(13) . . . . ?
C11 Fe1 C2 C3 166.6(8) . . . . ?
C22 Fe1 C2 C3 -106.9(9) . . . . ?
C4' Fe1 C2 C3 97.0(13) . . . . ?
C3' Fe1 C2 C3 54.6(11) . . . . ?
C5' Fe1 C2 C3 134(4) . . . . ?
C1 Fe1 C2 C3 117.1(10) . . . . ?
C4 Fe1 C2 C3 37.3(6) . . . . ?
C1' Fe1 C2 C3 -23.9(15) . . . . ?
C5 Fe1 C2 C3 79.4(7) . . . . ?
C12 Fe1 C2 C1 -137.1(8) . . . . ?
C11 Fe1 C2 C1 49.5(8) . . . . ?
C22 Fe1 C2 C1 135.9(8) . . . . ?
C3 Fe1 C2 C1 -117.1(10) . . . . ?
C4' Fe1 C2 C1 -20.2(13) . . . . ?
C3' Fe1 C2 C1 -62.5(11) . . . . ?
C5' Fe1 C2 C1 17(4) . . . . ?
C4 Fe1 C2 C1 -79.8(7) . . . . ?
C1' Fe1 C2 C1 -141.0(18) . . . . ?
C5 Fe1 C2 C1 -37.7(6) . . . . ?
C1 C2 C3 C4 -0.8(14) . . . . ?
Fe1 C2 C3 C4 -63.9(9) . . . . ?
C1 C2 C3 Fe1 63.1(9) . . . . ?
C12 Fe1 C3 C2 169.3(7) . . . . ?
C11 Fe1 C3 C2 -24.1(16) . . . . ?
C22 Fe1 C3 C2 78.3(8) . . . . ?
C4' Fe1 C3 C2 -57.4(12) . . . . ?
C3' Fe1 C3 C2 -101.0(14) . . . . ?
C5' Fe1 C3 C2 -13.7(13) . . . . ?
C1 Fe1 C3 C2 -37.9(6) . . . . ?
C4 Fe1 C3 C2 -117.9(10) . . . . ?
C1' Fe1 C3 C2 31(2) . . . . ?
C5 Fe1 C3 C2 -80.7(7) . . . . ?
C12 Fe1 C3 C4 -72.8(8) . . . . ?
C11 Fe1 C3 C4 93.8(14) . . . . ?
C22 Fe1 C3 C4 -163.8(8) . . . . ?
C2 Fe1 C3 C4 117.9(10) . . . . ?
C4' Fe1 C3 C4 60.5(12) . . . . ?
C3' Fe1 C3 C4 16.9(13) . . . . ?
C5' Fe1 C3 C4 104.2(13) . . . . ?
C1 Fe1 C3 C4 80.0(7) . . . . ?
C1' Fe1 C3 C4 149(3) . . . . ?
C5 Fe1 C3 C4 37.1(6) . . . . ?
C2 C3 C4 C5 0.8(15) . . . . ?
Fe1 C3 C4 C5 -61.7(10) . . . . ?
C2 C3 C4 Fe1 62.5(8) . . . . ?
C12 Fe1 C4 C3 116.9(8) . . . . ?
C11 Fe1 C4 C3 -133.5(10) . . . . ?
C22 Fe1 C4 C3 24.4(10) . . . . ?
C2 Fe1 C4 C3 -37.8(6) . . . . ?
C4' Fe1 C4 C3 -94.8(12) . . . . ?
C3' Fe1 C4 C3 -126(4) . . . . ?
C5' Fe1 C4 C3 -53.6(10) . . . . ?
C1 Fe1 C4 C3 -80.7(7) . . . . ?
C1' Fe1 C4 C3 -11.6(10) . . . . ?
C5 Fe1 C4 C3 -117.9(10) . . . . ?
C12 Fe1 C4 C5 -125.2(8) . . . . ?
C11 Fe1 C4 C5 -15.6(12) . . . . ?
C22 Fe1 C4 C5 142.3(8) . . . . ?
C3 Fe1 C4 C5 117.9(10) . . . . ?
C2 Fe1 C4 C5 80.1(7) . . . . ?
C4' Fe1 C4 C5 23.1(11) . . . . ?
C3' Fe1 C4 C5 -8(4) . . . . ?
C5' Fe1 C4 C5 64.3(10) . . . . ?
C1 Fe1 C4 C5 37.2(6) . . . . ?
C1' Fe1 C4 C5 106.3(12) . . . . ?
C3 C4 C5 C1 -0.5(15) . . . . ?
Fe1 C4 C5 C1 -59.9(8) . . . . ?
C3 C4 C5 Fe1 59.4(9) . . . . ?
C2 C1 C5 C4 0.0(14) . . . . ?
Fe1 C1 C5 C4 60.2(9) . . . . ?
C2 C1 C5 Fe1 -60.2(8) . . . . ?
C12 Fe1 C5 C4 65.2(9) . . . . ?
C11 Fe1 C5 C4 168.7(9) . . . . ?
C22 Fe1 C5 C4 -96.7(15) . . . . ?
C3 Fe1 C5 C4 -37.6(7) . . . . ?
C2 Fe1 C5 C4 -80.9(8) . . . . ?
C4' Fe1 C5 C4 -121(2) . . . . ?
C3' Fe1 C5 C4 6(2) . . . . ?
C5' Fe1 C5 C4 -95.2(11) . . . . ?
C1 Fe1 C5 C4 -118.8(10) . . . . ?
C1' Fe1 C5 C4 -55.9(10) . . . . ?
C12 Fe1 C5 C1 -176.1(7) . . . . ?
C11 Fe1 C5 C1 -72.5(9) . . . . ?
C22 Fe1 C5 C1 22.1(17) . . . . ?
C3 Fe1 C5 C1 81.2(7) . . . . ?
C2 Fe1 C5 C1 37.9(6) . . . . ?
C4' Fe1 C5 C1 -2(2) . . . . ?
C3' Fe1 C5 C1 124(2) . . . . ?
C5' Fe1 C5 C1 23.5(10) . . . . ?
C4 Fe1 C5 C1 118.8(10) . . . . ?
C1' Fe1 C5 C1 62.9(8) . . . . ?
C12 Fe1 C1' C2' -52(2) . . . . ?
C11 Fe1 C1' C2' 139.7(19) . . . . ?
C22 Fe1 C1' C2' -137(2) . . . . ?
C3 Fe1 C1' C2' -2.4(19) . . . . ?
C2 Fe1 C1' C2' 126(3) . . . . ?
C4' Fe1 C1' C2' 79.5(17) . . . . ?
C3' Fe1 C1' C2' 36.4(14) . . . . ?
C5' Fe1 C1' C2' 117(2) . . . . ?
C1 Fe1 C1' C2' 98.6(18) . . . . ?
C4 Fe1 C1' C2' 20.4(14) . . . . ?
C5 Fe1 C1' C2' 58.6(17) . . . . ?
C12 Fe1 C1' C5' -168.8(17) . . . . ?
C11 Fe1 C1' C5' 23(2) . . . . ?
C22 Fe1 C1' C5' 106.2(19) . . . . ?
C3 Fe1 C1' C5' -119(3) . . . . ?
C2 Fe1 C1' C5' 8.7(19) . . . . ?
C4' Fe1 C1' C5' -37.5(13) . . . . ?
C3' Fe1 C1' C5' -80.6(15) . . . . ?
C1 Fe1 C1' C5' -18.4(15) . . . . ?
C4 Fe1 C1' C5' -96.6(17) . . . . ?
C5 Fe1 C1' C5' -58.4(16) . . . . ?
C5' C1' C2' C3' 4(5) . . . . ?
Fe1 C1' C2' C3' -58(3) . . . . ?
C5' C1' C2' Fe1 62(3) . . . . ?
C12 Fe1 C2' C3' -101(2) . . . . ?
C11 Fe1 C2' C3' 30(3) . . . . ?
C22 Fe1 C2' C3' 168.4(19) . . . . ?
C3 Fe1 C2' C3' 122(3) . . . . ?
C2 Fe1 C2' C3' 94.7(17) . . . . ?
C4' Fe1 C2' C3' 37.5(14) . . . . ?
C5' Fe1 C2' C3' 80.6(16) . . . . ?
C1 Fe1 C2' C3' 54.9(16) . . . . ?
C4 Fe1 C2' C3' -14(2) . . . . ?
C1' Fe1 C2' C3' 119(2) . . . . ?
C5 Fe1 C2' C3' 14.7(15) . . . . ?
C12 Fe1 C2' C1' 139.5(19) . . . . ?
C11 Fe1 C2' C1' -89(3) . . . . ?
C22 Fe1 C2' C1' 49(2) . . . . ?
C3 Fe1 C2' C1' 2(2) . . . . ?
C2 Fe1 C2' C1' -24.3(14) . . . . ?
C4' Fe1 C2' C1' -81.6(16) . . . . ?
C3' Fe1 C2' C1' -119(2) . . . . ?
C5' Fe1 C2' C1' -38.4(15) . . . . ?
C1 Fe1 C2' C1' -64.1(17) . . . . ?
C4 Fe1 C2' C1' -133(3) . . . . ?
C5 Fe1 C2' C1' -104.4(19) . . . . ?
C1' C2' C3' C4' -2(5) . . . . ?
Fe1 C2' C3' C4' -61(2) . . . . ?
C1' C2' C3' Fe1 58(3) . . . . ?
C12 Fe1 C3' C2' 86.4(19) . . . . ?
C11 Fe1 C3' C2' -165.2(16) . . . . ?
C22 Fe1 C3' C2' -22(4) . . . . ?
C3 Fe1 C3' C2' -20.8(12) . . . . ?
C2 Fe1 C3' C2' -63.4(14) . . . . ?
C4' Fe1 C3' C2' -119(2) . . . . ?
C5' Fe1 C3' C2' -79.6(15) . . . . ?
C1 Fe1 C3' C2' -106.7(18) . . . . ?
C4 Fe1 C3' C2' 21(3) . . . . ?
C1' Fe1 C3' C2' -36.4(14) . . . . ?
C5 Fe1 C3' C2' -146(3) . . . . ?
C12 Fe1 C3' C4' -154.9(16) . . . . ?
C11 Fe1 C3' C4' -46.6(19) . . . . ?
C22 Fe1 C3' C4' 96(3) . . . . ?
C3 Fe1 C3' C4' 97.9(15) . . . . ?
C2 Fe1 C3' C4' 55.2(13) . . . . ?
C5' Fe1 C3' C4' 39.0(11) . . . . ?
C1 Fe1 C3' C4' 11.9(13) . . . . ?
C4 Fe1 C3' C4' 140(4) . . . . ?
C1' Fe1 C3' C4' 82.3(14) . . . . ?
C5 Fe1 C3' C4' -28(2) . . . . ?
C2' C3' C4' C5' 0(4) . . . . ?
Fe1 C3' C4' C5' -64(2) . . . . ?
C2' C3' C4' Fe1 64(3) . . . . ?
C12 Fe1 C4' C5' 152.5(17) . . . . ?
C11 Fe1 C4' C5' -104.8(19) . . . . ?
C22 Fe1 C4' C5' -21(2) . . . . ?
C3 Fe1 C4' C5' 58.4(13) . . . . ?
C2 Fe1 C4' C5' 14.3(14) . . . . ?
C3' Fe1 C4' C5' 115(2) . . . . ?
C1 Fe1 C4' C5' -31(2) . . . . ?
C4 Fe1 C4' C5' 102.2(15) . . . . ?
C1' Fe1 C4' C5' 37.5(13) . . . . ?
C5 Fe1 C4' C5' 145(3) . . . . ?
C12 Fe1 C4' C3' 37(2) . . . . ?
C11 Fe1 C4' C3' 140.1(18) . . . . ?
C22 Fe1 C4' C3' -137(2) . . . . ?
C3 Fe1 C4' C3' -56.7(14) . . . . ?
C2 Fe1 C4' C3' -100.8(15) . . . . ?
C5' Fe1 C4' C3' -115(2) . . . . ?
C1 Fe1 C4' C3' -146(3) . . . . ?
C4 Fe1 C4' C3' -12.9(14) . . . . ?
C1' Fe1 C4' C3' -77.6(14) . . . . ?
C5 Fe1 C4' C3' 30(2) . . . . ?
C3' C4' C5' C1' 3(4) . . . . ?
Fe1 C4' C5' C1' -62(3) . . . . ?
C3' C4' C5' Fe1 64(2) . . . . ?
C2' C1' C5' C4' -4(5) . . . . ?
Fe1 C1' C5' C4' 60(3) . . . . ?
C2' C1' C5' Fe1 -65(3) . . . . ?
C12 Fe1 C5' C4' -88(4) . . . . ?
C11 Fe1 C5' C4' 78.0(19) . . . . ?
C22 Fe1 C5' C4' 165.1(18) . . . . ?
C3 Fe1 C5' C4' -96.4(16) . . . . ?
C2 Fe1 C5' C4' -132(5) . . . . ?
C3' Fe1 C5' C4' -39.1(12) . . . . ?
C1 Fe1 C5' C4' 22(2) . . . . ?
C4 Fe1 C5' C4' -55.8(14) . . . . ?
C1' Fe1 C5' C4' -118(2) . . . . ?
C5 Fe1 C5' C4' -14.3(13) . . . . ?
C12 Fe1 C5' C1' 30(5) . . . . ?
C11 Fe1 C5' C1' -164.0(17) . . . . ?
C22 Fe1 C5' C1' -76.9(18) . . . . ?
C3 Fe1 C5' C1' 21.5(11) . . . . ?
C2 Fe1 C5' C1' -14(3) . . . . ?
C4' Fe1 C5' C1' 118(2) . . . . ?
C3' Fe1 C5' C1' 78.9(14) . . . . ?
C1 Fe1 C5' C1' 140(3) . . . . ?
C4 Fe1 C5' C1' 62.2(14) . . . . ?
C5 Fe1 C5' C1' 103.7(17) . . . . ?
C23 Fe2 C6 C10 -41.1(5) . . . . ?
C12 Fe2 C6 C10 -135.7(4) . . . . ?
C11 Fe2 C6 C10 117.9(5) . . . . ?
C9 Fe2 C6 C10 37.2(4) . . . . ?
C8 Fe2 C6 C10 79.7(4) . . . . ?
C7 Fe2 C6 C10 118.4(5) . . . . ?
Fe1 Fe2 C6 C10 -172.7(3) . . . . ?
C23 Fe2 C6 C7 -159.6(4) . . . . ?
C12 Fe2 C6 C7 105.9(4) . . . . ?
C11 Fe2 C6 C7 -0.5(6) . . . . ?
C10 Fe2 C6 C7 -118.4(5) . . . . ?
C9 Fe2 C6 C7 -81.3(4) . . . . ?
C8 Fe2 C6 C7 -38.7(4) . . . . ?
Fe1 Fe2 C6 C7 68.8(4) . . . . ?
C10 C6 C7 C8 0.8(6) . . . . ?
Fe2 C6 C7 C8 61.1(3) . . . . ?
C10 C6 C7 Fe2 -60.3(3) . . . . ?
C23 Fe2 C7 C6 57.0(10) . . . . ?
C12 Fe2 C7 C6 -80.6(4) . . . . ?
C11 Fe2 C7 C6 179.7(4) . . . . ?
C10 Fe2 C7 C6 37.1(3) . . . . ?
C9 Fe2 C7 C6 79.9(4) . . . . ?
C8 Fe2 C7 C6 117.0(6) . . . . ?
Fe1 Fe2 C7 C6 -129.6(3) . . . . ?
C23 Fe2 C7 C8 -60.1(11) . . . . ?
C12 Fe2 C7 C8 162.4(4) . . . . ?
C11 Fe2 C7 C8 62.6(4) . . . . ?
C10 Fe2 C7 C8 -80.0(4) . . . . ?
C9 Fe2 C7 C8 -37.1(4) . . . . ?
C6 Fe2 C7 C8 -117.0(6) . . . . ?
Fe1 Fe2 C7 C8 113.3(4) . . . . ?
C6 C7 C8 C9 -0.7(6) . . . . ?
Fe2 C7 C8 C9 61.3(4) . . . . ?
C6 C7 C8 Fe2 -62.0(4) . . . . ?
C23 Fe2 C8 C9 41.2(5) . . . . ?
C12 Fe2 C8 C9 -145.3(4) . . . . ?
C11 Fe2 C8 C9 120.1(4) . . . . ?
C10 Fe2 C8 C9 -38.2(3) . . . . ?
C7 Fe2 C8 C9 -117.9(6) . . . . ?
C6 Fe2 C8 C9 -80.6(4) . . . . ?
Fe1 Fe2 C8 C9 158.0(3) . . . . ?
C23 Fe2 C8 C7 159.1(4) . . . . ?
C12 Fe2 C8 C7 -27.4(6) . . . . ?
C11 Fe2 C8 C7 -122.0(4) . . . . ?
C10 Fe2 C8 C7 79.7(4) . . . . ?
C9 Fe2 C8 C7 117.9(6) . . . . ?
C6 Fe2 C8 C7 37.3(4) . . . . ?
Fe1 Fe2 C8 C7 -84.1(4) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
Fe2 C8 C9 C10 61.8(3) . . . . ?
C7 C8 C9 Fe2 -61.4(3) . . . . ?
C23 Fe2 C9 C8 -149.1(4) . . . . ?
C12 Fe2 C9 C8 99.7(6) . . . . ?
C11 Fe2 C9 C8 -64.1(4) . . . . ?
C10 Fe2 C9 C8 116.7(5) . . . . ?
C7 Fe2 C9 C8 38.1(4) . . . . ?
C6 Fe2 C9 C8 80.1(4) . . . . ?
Fe1 Fe2 C9 C8 -44.1(5) . . . . ?
C23 Fe2 C9 C10 94.2(4) . . . . ?
C12 Fe2 C9 C10 -17.0(8) . . . . ?
C11 Fe2 C9 C10 179.2(3) . . . . ?
C8 Fe2 C9 C10 -116.7(5) . . . . ?
C7 Fe2 C9 C10 -78.6(4) . . . . ?
C6 Fe2 C9 C10 -36.7(4) . . . . ?
Fe1 Fe2 C9 C10 -160.8(3) . . . . ?
C7 C6 C10 C9 -0.7(6) . . . . ?
Fe2 C6 C10 C9 -61.7(3) . . . . ?
C7 C6 C10 Fe2 61.0(4) . . . . ?
C8 C9 C10 C6 0.2(5) . . . . ?
Fe2 C9 C10 C6 62.4(3) . . . . ?
C8 C9 C10 Fe2 -62.2(3) . . . . ?
C23 Fe2 C10 C6 149.4(4) . . . . ?
C12 Fe2 C10 C6 54.0(4) . . . . ?
C11 Fe2 C10 C6 -120.1(4) . . . . ?
C9 Fe2 C10 C6 -118.8(5) . . . . ?
C8 Fe2 C10 C6 -80.8(4) . . . . ?
C7 Fe2 C10 C6 -36.9(4) . . . . ?
Fe1 Fe2 C10 C6 23.2(9) . . . . ?
C23 Fe2 C10 C9 -91.8(4) . . . . ?
C12 Fe2 C10 C9 172.8(3) . . . . ?
C11 Fe2 C10 C9 -1.3(6) . . . . ?
C8 Fe2 C10 C9 38.0(4) . . . . ?
C7 Fe2 C10 C9 81.9(4) . . . . ?
C6 Fe2 C10 C9 118.8(5) . . . . ?
Fe1 Fe2 C10 C9 142.0(6) . . . . ?
C12 Fe1 C11 O11 -176.7(5) . . . . ?
C22 Fe1 C11 O11 -91.2(5) . . . . ?
C3 Fe1 C11 O11 15.9(11) . . . . ?
C2 Fe1 C11 O11 0.0(7) . . . . ?
C4' Fe1 C11 O11 45.2(12) . . . . ?
C3' Fe1 C11 O11 72.0(11) . . . . ?
C5' Fe1 C11 O11 7.8(11) . . . . ?
C1 Fe1 C11 O11 28.3(6) . . . . ?
C4 Fe1 C11 O11 74.3(7) . . . . ?
C1' Fe1 C11 O11 -6.2(11) . . . . ?
C5 Fe1 C11 O11 64.8(6) . . . . ?
C12 Fe1 C11 Fe2 6.76(16) . . . . ?
C22 Fe1 C11 Fe2 92.20(14) . . . . ?
C3 Fe1 C11 Fe2 -160.7(9) . . . . ?
C2 Fe1 C11 Fe2 -176.6(4) . . . . ?
C4' Fe1 C11 Fe2 -131.4(11) . . . . ?
C3' Fe1 C11 Fe2 -104.6(10) . . . . ?
C5' Fe1 C11 Fe2 -168.7(10) . . . . ?
C1 Fe1 C11 Fe2 -148.2(4) . . . . ?
C4 Fe1 C11 Fe2 -102.3(5) . . . . ?
C1' Fe1 C11 Fe2 177.3(9) . . . . ?
C5 Fe1 C11 Fe2 -111.8(3) . . . . ?
C23 Fe2 C11 O11 87.1(4) . . . . ?
C12 Fe2 C11 O11 176.5(4) . . . . ?
C10 Fe2 C11 O11 -8.6(6) . . . . ?
C9 Fe2 C11 O11 -9.4(5) . . . . ?
C8 Fe2 C11 O11 -43.2(5) . . . . ?
C7 Fe2 C11 O11 -77.3(5) . . . . ?
C6 Fe2 C11 O11 -77.0(6) . . . . ?
Fe1 Fe2 C11 O11 -176.9(5) . . . . ?
C23 Fe2 C11 Fe1 -95.98(15) . . . . ?
C12 Fe2 C11 Fe1 -6.56(15) . . . . ?
C10 Fe2 C11 Fe1 168.3(3) . . . . ?
C9 Fe2 C11 Fe1 167.50(18) . . . . ?
C8 Fe2 C11 Fe1 133.8(2) . . . . ?
C7 Fe2 C11 Fe1 99.7(2) . . . . ?
C6 Fe2 C11 Fe1 100.0(3) . . . . ?
C11 Fe1 C12 N1 174.7(5) . . . . ?
C22 Fe1 C12 N1 89.6(5) . . . . ?
C3 Fe1 C12 N1 -12.4(7) . . . . ?
C2 Fe1 C12 N1 0.9(9) . . . . ?
C4' Fe1 C12 N1 -86.2(11) . . . . ?
C3' Fe1 C12 N1 -63.3(11) . . . . ?
C5' Fe1 C12 N1 -20(3) . . . . ?
C1 Fe1 C12 N1 -88.9(9) . . . . ?
C4 Fe1 C12 N1 -49.0(7) . . . . ?
C1' Fe1 C12 N1 2.9(9) . . . . ?
C5 Fe1 C12 N1 -83.1(6) . . . . ?
C11 Fe1 C12 Fe2 -6.98(16) . . . . ?
C22 Fe1 C12 Fe2 -92.03(15) . . . . ?
C3 Fe1 C12 Fe2 165.9(5) . . . . ?
C2 Fe1 C12 Fe2 179.2(7) . . . . ?
C4' Fe1 C12 Fe2 92.2(10) . . . . ?
C3' Fe1 C12 Fe2 115.1(10) . . . . ?
C5' Fe1 C12 Fe2 159(3) . . . . ?
C1 Fe1 C12 Fe2 89.5(8) . . . . ?
C4 Fe1 C12 Fe2 129.3(5) . . . . ?
C1' Fe1 C12 Fe2 -178.8(8) . . . . ?
C5 Fe1 C12 Fe2 95.3(4) . . . . ?
C23 Fe2 C12 N1 -91.9(4) . . . . ?
C11 Fe2 C12 N1 -174.9(4) . . . . ?
C10 Fe2 C12 N1 8.6(5) . . . . ?
C9 Fe2 C12 N1 20.7(8) . . . . ?
C8 Fe2 C12 N1 93.1(5) . . . . ?
C7 Fe2 C12 N1 75.7(5) . . . . ?
C6 Fe2 C12 N1 38.5(5) . . . . ?
Fe1 Fe2 C12 N1 178.5(5) . . . . ?
C23 Fe2 C12 Fe1 89.64(16) . . . . ?
C11 Fe2 C12 Fe1 6.65(16) . . . . ?
C10 Fe2 C12 Fe1 -169.9(2) . . . . ?
C9 Fe2 C12 Fe1 -157.7(5) . . . . ?
C8 Fe2 C12 Fe1 -85.4(3) . . . . ?
C7 Fe2 C12 Fe1 -102.8(3) . . . . ?
C6 Fe2 C12 Fe1 -140.0(2) . . . . ?
Fe1 C12 N1 C14 20.7(7) . . . . ?
Fe2 C12 N1 C14 -156.9(3) . . . . ?
Fe1 C12 N1 C13 -164.6(4) . . . . ?
Fe2 C12 N1 C13 17.8(7) . . . . ?
C12 N1 C14 C19 87.6(5) . . . . ?
C13 N1 C14 C19 -87.5(5) . . . . ?
C12 N1 C14 C15 -92.4(5) . . . . ?
C13 N1 C14 C15 92.5(5) . . . . ?
C19 C14 C15 C16 -0.7(7) . . . . ?
N1 C14 C15 C16 179.3(4) . . . . ?
C19 C14 C15 C20 179.7(5) . . . . ?
N1 C14 C15 C20 -0.3(7) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C20 C15 C16 C17 179.4(6) . . . . ?
C15 C16 C17 C18 1.1(10) . . . . ?
C16 C17 C18 C19 -1.1(10) . . . . ?
C17 C18 C19 C14 0.3(9) . . . . ?
C17 C18 C19 C21 -179.4(6) . . . . ?
C15 C14 C19 C18 0.7(8) . . . . ?
N1 C14 C19 C18 -179.4(4) . . . . ?
C15 C14 C19 C21 -179.6(5) . . . . ?
N1 C14 C19 C21 0.3(7) . . . . ?
C12 Fe1 C22 O2 -129.3(4) . . . . ?
C11 Fe1 C22 O2 131.4(4) . . . . ?
C3 Fe1 C22 O2 -17.5(6) . . . . ?
C2 Fe1 C22 O2 20.3(6) . . . . ?
C4' Fe1 C22 O2 46.5(11) . . . . ?
C3' Fe1 C22 O2 -16(2) . . . . ?
C5' Fe1 C22 O2 33.3(9) . . . . ?
C1 Fe1 C22 O2 49.9(6) . . . . ?
C4 Fe1 C22 O2 -32.7(7) . . . . ?
C1' Fe1 C22 O2 -3.9(10) . . . . ?
C5 Fe1 C22 O2 34.5(11) . . . . ?
C12 Fe1 C22 N2 53.2(3) . . . . ?
C11 Fe1 C22 N2 -46.0(3) . . . . ?
C3 Fe1 C22 N2 165.0(5) . . . . ?
C2 Fe1 C22 N2 -157.2(6) . . . . ?
C4' Fe1 C22 N2 -130.9(11) . . . . ?
C3' Fe1 C22 N2 166(2) . . . . ?
C5' Fe1 C22 N2 -144.2(9) . . . . ?
C1 Fe1 C22 N2 -127.6(4) . . . . ?
C4 Fe1 C22 N2 149.9(5) . . . . ?
C1' Fe1 C22 N2 178.7(10) . . . . ?
C5 Fe1 C22 N2 -143.0(10) . . . . ?
O2 C22 N2 C23 179.7(3) . . . . ?
Fe1 C22 N2 C23 -2.5(5) . . . . ?
O2 C22 N2 C32 -6.6(5) . . . . ?
Fe1 C22 N2 C32 171.2(3) . . . . ?
C32 N2 C23 C24 -1.9(5) . . . . ?
C22 N2 C23 C24 171.8(3) . . . . ?
C32 N2 C23 Fe2 -176.4(3) . . . . ?
C22 N2 C23 Fe2 -2.8(5) . . . . ?
C12 Fe2 C23 N2 -42.3(3) . . . . ?
C11 Fe2 C23 N2 52.6(3) . . . . ?
C10 Fe2 C23 N2 -163.4(3) . . . . ?
C9 Fe2 C23 N2 157.9(3) . . . . ?
C8 Fe2 C23 N2 133.6(3) . . . . ?
C7 Fe2 C23 N2 178.7(8) . . . . ?
C6 Fe2 C23 N2 -139.2(3) . . . . ?
Fe1 Fe2 C23 N2 4.9(3) . . . . ?
C12 Fe2 C23 C24 143.8(4) . . . . ?
C11 Fe2 C23 C24 -121.3(4) . . . . ?
C10 Fe2 C23 C24 22.7(4) . . . . ?
C9 Fe2 C23 C24 -16.1(4) . . . . ?
C8 Fe2 C23 C24 -40.3(5) . . . . ?
C7 Fe2 C23 C24 4.8(10) . . . . ?
C6 Fe2 C23 C24 46.8(5) . . . . ?
Fe1 Fe2 C23 C24 -169.0(4) . . . . ?
N2 C23 C24 C25 -69(3) . . . . ?
Fe2 C23 C24 C25 106(3) . . . . ?
C23 C24 C25 C26 64(11) . . . . ?
C24 C25 C26 C27 -179(100) . . . . ?
C24 C25 C26 C31 -1(10) . . . . ?
C31 C26 C27 C28 -0.3(7) . . . . ?
C25 C26 C27 C28 177.6(5) . . . . ?
C26 C27 C28 C29 0.7(9) . . . . ?
C27 C28 C29 C30 -1.1(9) . . . . ?
C28 C29 C30 C31 1.1(10) . . . . ?
C29 C30 C31 C26 -0.7(9) . . . . ?
C27 C26 C31 C30 0.3(7) . . . . ?
C25 C26 C31 C30 -177.6(5) . . . . ?
C23 N2 C32 C37 91.6(5) . . . . ?
C22 N2 C32 C37 -82.0(4) . . . . ?
C23 N2 C32 C33 -87.1(5) . . . . ?
C22 N2 C32 C33 99.3(4) . . . . ?
C37 C32 C33 C34 0.0(6) . . . . ?
N2 C32 C33 C34 178.6(4) . . . . ?
C37 C32 C33 C38 -179.6(5) . . . . ?
N2 C32 C33 C38 -1.0(6) . . . . ?
C32 C33 C34 C35 0.7(8) . . . . ?
C38 C33 C34 C35 -179.7(6) . . . . ?
C33 C34 C35 C36 -0.2(9) . . . . ?
C34 C35 C36 C37 -1.1(9) . . . . ?
C35 C36 C37 C32 1.7(7) . . . . ?
C35 C36 C37 C39 -176.5(5) . . . . ?
C33 C32 C37 C36 -1.2(6) . . . . ?
N2 C32 C37 C36 -179.9(4) . . . . ?
C33 C32 C37 C39 177.0(4) . . . . ?
N2 C32 C37 C39 -1.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.55
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1036807'
_audit_update_record             
;
2014-12-01 deposited with the CCDC.
2015-04-07 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 H43 Fe2 N2 O2.50'
_chemical_formula_weight         727.48

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.505(3)
_cell_length_b                   14.661(3)
_cell_length_c                   17.918(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.590(2)
_cell_angle_gamma                90.00
_cell_volume                     4031.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8052
_cell_measurement_theta_min      2.313
_cell_measurement_theta_max      24.9385

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8337
_exptl_absorpt_correction_T_max  0.8952
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1316 (selected reflections only, before parameter refinement)
 R(int) =  0.0598 (selected reflections only, after parameter refinement)
;

_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            35762
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7111
_reflns_number_gt                4135
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_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. The following restraints
 were applied (given as SHELXL lines): 
 simu .01 o101 > c104
 dfix 1.43 o101 c102 o101 c104
 dfix 1.53 c102 c103 c104 c105
 dfix -2.2  c102 c104 o101 c103 o101 c105
 dfix -3.5 c102 c105 c103 c104
;

_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)+(0.1092P)²+16.8981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7111
_refine_ls_number_parameters     442
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2820
_refine_ls_wR_factor_gt          0.2346
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47401(7) 0.24779(7) 0.72965(7) 0.0511(4) Uani 1 1 d . . .
Fe2 Fe 0.33866(8) 0.18114(7) 0.73649(7) 0.0546(4) Uani 1 1 d . . .
C1 C 0.6028(6) 0.2944(6) 0.7716(7) 0.071(3) Uani 1 1 d . . .
H1 H 0.6205 0.3469 0.8025 0.086 Uiso 1 1 calc R . .
C2 C 0.5729(6) 0.2894(6) 0.6909(7) 0.068(3) Uani 1 1 d . . .
H2 H 0.5674 0.3389 0.6568 0.082 Uiso 1 1 calc R . .
C3 C 0.5515(6) 0.1998(7) 0.6655(5) 0.069(2) Uani 1 1 d . . .
H3 H 0.5292 0.1793 0.6127 0.083 Uiso 1 1 calc R . .
C4 C 0.5697(6) 0.1465(6) 0.7343(6) 0.068(2) Uani 1 1 d . . .
H4 H 0.5618 0.0838 0.7359 0.081 Uiso 1 1 calc R . .
C5 C 0.6020(6) 0.2048(8) 0.8001(6) 0.076(3) Uani 1 1 d . . .
H5 H 0.6200 0.1876 0.8537 0.091 Uiso 1 1 calc R . .
C6 C 0.2505(7) 0.1164(6) 0.7792(7) 0.081(3) Uani 1 1 d . . .
H6 H 0.2155 0.1480 0.8009 0.098 Uiso 1 1 calc R . .
C7 C 0.3339(7) 0.0818(6) 0.8220(6) 0.073(3) Uani 1 1 d . . .
H7 H 0.3630 0.0860 0.8773 0.088 Uiso 1 1 calc R . .
C8 C 0.3660(6) 0.0403(5) 0.7693(7) 0.069(2) Uani 1 1 d . . .
H8 H 0.4203 0.0130 0.7819 0.083 Uiso 1 1 calc R . .
C9 C 0.3010(8) 0.0474(6) 0.6936(7) 0.082(3) Uani 1 1 d . . .
H9 H 0.3051 0.0238 0.6470 0.099 Uiso 1 1 calc R . .
C10 C 0.2286(6) 0.0947(6) 0.6965(7) 0.075(3) Uani 1 1 d . . .
H10 H 0.1774 0.1089 0.6539 0.090 Uiso 1 1 calc R . .
C11 C 0.3792(5) 0.1952(5) 0.6484(6) 0.055(2) Uani 1 1 d . . .
O11 O 0.3517(4) 0.1758(4) 0.5791(4) 0.0696(16) Uani 1 1 d . . .
C12 C 0.4310(5) 0.2430(5) 0.8109(5) 0.0508(19) Uani 1 1 d . . .
N1 N 0.4529(5) 0.2685(4) 0.8861(4) 0.0583(17) Uani 1 1 d . . .
C13 C 0.3886(7) 0.2721(7) 0.9255(6) 0.085(3) Uani 1 1 d . . .
H13A H 0.3321 0.2563 0.8874 0.128 Uiso 1 1 calc R . .
H13B H 0.3870 0.3326 0.9453 0.128 Uiso 1 1 calc R . .
H13C H 0.4050 0.2297 0.9694 0.128 Uiso 1 1 calc R . .
C14 C 0.5398(6) 0.2886(7) 0.9383(5) 0.068(2) Uani 1 1 d . . .
C15 C 0.5708(7) 0.3795(7) 0.9467(6) 0.071(2) Uani 1 1 d . . .
C16 C 0.6555(9) 0.3962(10) 0.9982(7) 0.102(4) Uani 1 1 d . . .
H16 H 0.6771 0.4555 1.0037 0.122 Uiso 1 1 calc R . .
C17 C 0.7089(9) 0.3266(12) 1.0416(8) 0.114(4) Uani 1 1 d . . .
H17 H 0.7656 0.3392 1.0759 0.136 Uiso 1 1 calc R . .
C18 C 0.6774(9) 0.2383(10) 1.0336(7) 0.103(4) Uani 1 1 d . . .
H18 H 0.7132 0.1915 1.0627 0.124 Uiso 1 1 calc R . .
C19 C 0.5933(8) 0.2191(7) 0.9829(6) 0.078(3) Uani 1 1 d . . .
C20 C 0.5149(7) 0.4556(7) 0.9000(6) 0.088(3) Uani 1 1 d . . .
H20A H 0.5481 0.5111 0.9107 0.132 Uiso 1 1 calc R . .
H20B H 0.4655 0.4627 0.9156 0.132 Uiso 1 1 calc R . .
H20C H 0.4953 0.4420 0.8437 0.132 Uiso 1 1 calc R . .
C21 C 0.5607(8) 0.1210(8) 0.9749(7) 0.103(4) Uani 1 1 d . . .
H21A H 0.6095 0.0800 0.9888 0.155 Uiso 1 1 calc R . .
H21B H 0.5225 0.1099 0.9205 0.155 Uiso 1 1 calc R . .
H21C H 0.5298 0.1112 1.0102 0.155 Uiso 1 1 calc R . .
C22 C 0.4166(5) 0.3634(5) 0.7001(5) 0.0521(19) Uani 1 1 d . . .
O2 O 0.4458(4) 0.4357(3) 0.6896(4) 0.0668(16) Uani 1 1 d . . .
N2 N 0.3223(4) 0.3665(4) 0.6868(4) 0.0520(16) Uani 1 1 d . . .
C23 C 0.2822(5) 0.2912(5) 0.7014(5) 0.055(2) Uani 1 1 d . . .
C24 C 0.1930(6) 0.3038(5) 0.6905(6) 0.062(2) Uani 1 1 d . . .
C25 C 0.1213(6) 0.3090(6) 0.6897(7) 0.078(3) Uani 1 1 d . . .
C26 C 0.0383(6) 0.3188(7) 0.6958(7) 0.082(3) Uani 1 1 d . . .
C27 C -0.0013(8) 0.4043(8) 0.6882(8) 0.108(4) Uani 1 1 d . . .
H27 H 0.0241 0.4549 0.6742 0.130 Uiso 1 1 calc R . .
C28 C -0.0792(8) 0.4134(9) 0.7016(9) 0.115(4) Uani 1 1 d . . .
H28 H -0.1045 0.4709 0.6970 0.138 Uiso 1 1 calc R . .
C29 C -0.1193(7) 0.3413(8) 0.7212(8) 0.100(4) Uani 1 1 d . . .
C30 C -0.0834(8) 0.2591(9) 0.7223(10) 0.135(6) Uani 1 1 d . . .
H30 H -0.1120 0.2079 0.7309 0.162 Uiso 1 1 calc R . .
C31 C -0.0039(8) 0.2468(8) 0.7108(10) 0.126(5) Uani 1 1 d . . .
H31 H 0.0194 0.1886 0.7137 0.151 Uiso 1 1 calc R . .
C32 C 0.2743(6) 0.4492(5) 0.6518(6) 0.066(2) Uani 1 1 d . . .
C33 C 0.2493(6) 0.5081(6) 0.7021(7) 0.078(3) Uani 1 1 d . . .
C34 C 0.2021(8) 0.5848(8) 0.6648(11) 0.110(4) Uani 1 1 d . . .
H34 H 0.1841 0.6256 0.6952 0.132 Uiso 1 1 calc R . .
C35 C 0.1816(9) 0.6023(9) 0.5858(12) 0.133(6) Uani 1 1 d . . .
H35 H 0.1495 0.6541 0.5632 0.160 Uiso 1 1 calc R . .
C36 C 0.2069(9) 0.5457(9) 0.5396(8) 0.117(4) Uani 1 1 d . . .
H36 H 0.1929 0.5595 0.4856 0.140 Uiso 1 1 calc R . .
C37 C 0.2546(7) 0.4657(7) 0.5715(7) 0.081(3) Uani 1 1 d . . .
C38 C 0.2731(7) 0.4910(7) 0.7893(7) 0.096(3) Uani 1 1 d . . .
H38A H 0.2233 0.4682 0.7988 0.144 Uiso 1 1 calc R . .
H38B H 0.2921 0.5470 0.8184 0.144 Uiso 1 1 calc R . .
H38C H 0.3193 0.4470 0.8071 0.144 Uiso 1 1 calc R . .
C39 C 0.2827(8) 0.4048(8) 0.5194(6) 0.104(4) Uani 1 1 d . . .
H39A H 0.2687 0.3428 0.5270 0.156 Uiso 1 1 calc R . .
H39B H 0.3444 0.4105 0.5332 0.156 Uiso 1 1 calc R . .
H39C H 0.2530 0.4218 0.4643 0.156 Uiso 1 1 calc R . .
C40 C -0.2006(8) 0.3507(11) 0.7404(10) 0.154(7) Uani 1 1 d . . .
H40A H -0.1848 0.3545 0.7975 0.230 Uiso 1 1 calc R . .
H40B H -0.2374 0.2986 0.7202 0.230 Uiso 1 1 calc R . .
H40C H -0.2313 0.4051 0.7157 0.230 Uiso 1 1 calc R . .
O101 O 0.108(3) 0.120(3) 0.443(3) 0.296(14) Uiso 0.50 1 d PDU . .
C102 C 0.109(4) 0.219(3) 0.444(4) 0.283(15) Uiso 0.50 1 d PDU . .
H10A H 0.1323 0.2273 0.4015 0.340 Uiso 0.50 1 calc PR . .
H10B H 0.1598 0.2266 0.4925 0.340 Uiso 0.50 1 calc PR . .
C103 C 0.073(4) 0.317(3) 0.441(3) 0.283(19) Uiso 0.50 1 d PDU . .
H10C H 0.1167 0.3606 0.4428 0.425 Uiso 0.50 1 calc PR . .
H10D H 0.0551 0.3260 0.4858 0.425 Uiso 0.50 1 calc PR . .
H10E H 0.0231 0.3250 0.3918 0.425 Uiso 0.50 1 calc PR . .
C104 C 0.045(4) 0.090(3) 0.476(4) 0.303(16) Uiso 0.50 1 d PDU . .
H10F H 0.0855 0.0786 0.5303 0.363 Uiso 0.50 1 calc PR . .
H10G H 0.0350 0.0295 0.4519 0.363 Uiso 0.50 1 calc PR . .
C105 C -0.041(5) 0.096(6) 0.496(7) 0.58(8) Uiso 0.50 1 d PD . .
H10H H -0.0470 0.0414 0.5235 0.866 Uiso 0.50 1 calc PR . .
H10I H -0.0912 0.1013 0.4467 0.866 Uiso 0.50 1 calc PR . .
H10J H -0.0383 0.1479 0.5291 0.866 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C12 1.841(7) . ?
Fe1 C11 1.867(9) . ?
Fe1 C22 1.919(8) . ?
Fe1 C2 2.087(7) . ?
Fe1 C1 2.091(9) . ?
Fe1 C5 2.119(9) . ?
Fe1 C3 2.129(7) . ?
Fe1 C4 2.147(8) . ?
Fe1 Fe2 2.4823(15) . ?
Fe2 C12 1.851(8) . ?
Fe2 C23 1.854(8) . ?
Fe2 C11 1.939(8) . ?
Fe2 C6 2.104(8) . ?
Fe2 C10 2.113(9) . ?
Fe2 C9 2.114(9) . ?
Fe2 C7 2.137(8) . ?
Fe2 C8 2.149(8) . ?
C1 C2 1.347(13) . ?
C1 C5 1.412(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.393(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(13) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.401(13) . ?
C6 C10 1.426(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.400(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 O11 1.189(9) . ?
C12 N1 1.314(10) . ?
N1 C14 1.425(11) . ?
N1 C13 1.477(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.392(13) . ?
C14 C15 1.415(13) . ?
C15 C16 1.385(14) . ?
C15 C20 1.493(13) . ?
C16 C17 1.385(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(15) . ?
C18 H18 0.9300 . ?
C19 C21 1.523(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O2 1.207(9) . ?
C22 N2 1.486(9) . ?
N2 C23 1.362(9) . ?
N2 C32 1.458(10) . ?
C23 C24 1.424(11) . ?
C24 C25 1.181(11) . ?
C25 C26 1.420(13) . ?
C26 C31 1.346(14) . ?
C26 C27 1.397(14) . ?
C27 C28 1.400(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.360(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.341(16) . ?
C29 C40 1.509(14) . ?
C30 C31 1.411(15) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.374(13) . ?
C32 C33 1.414(12) . ?
C33 C34 1.390(15) . ?
C33 C38 1.487(15) . ?
C34 C35 1.353(19) . ?
C34 H34 0.9300 . ?
C35 C36 1.343(19) . ?
C35 H35 0.9300 . ?
C36 C37 1.411(14) . ?
C36 H36 0.9300 . ?
C37 C39 1.484(14) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O101 C104 1.45(2) . ?
O101 C102 1.452(19) . ?
C102 C103 1.55(2) . ?
C102 H10A 0.9700 . ?
C102 H10B 0.9700 . ?
C103 H10C 0.9600 . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C104 C105 1.60(2) . ?
C104 H10F 0.9700 . ?
C104 H10G 0.9700 . ?
C105 H10H 0.9600 . ?
C105 H10I 0.9600 . ?
C105 H10J 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Fe1 C11 98.3(3) . . ?
C12 Fe1 C22 87.6(3) . . ?
C11 Fe1 C22 87.9(3) . . ?
C12 Fe1 C2 148.3(4) . . ?
C11 Fe1 C2 113.3(4) . . ?
C22 Fe1 C2 91.0(3) . . ?
C12 Fe1 C1 111.4(4) . . ?
C11 Fe1 C1 149.8(4) . . ?
C22 Fe1 C1 98.2(3) . . ?
C2 Fe1 C1 37.6(4) . . ?
C12 Fe1 C5 96.2(4) . . ?
C11 Fe1 C5 135.0(4) . . ?
C22 Fe1 C5 135.2(4) . . ?
C2 Fe1 C5 63.6(4) . . ?
C1 Fe1 C5 39.2(4) . . ?
C12 Fe1 C3 153.8(4) . . ?
C11 Fe1 C3 86.6(4) . . ?
C22 Fe1 C3 118.5(3) . . ?
C2 Fe1 C3 38.6(3) . . ?
C1 Fe1 C3 64.5(4) . . ?
C5 Fe1 C3 63.8(3) . . ?
C12 Fe1 C4 115.8(3) . . ?
C11 Fe1 C4 97.9(4) . . ?
C22 Fe1 C4 154.6(3) . . ?
C2 Fe1 C4 64.0(3) . . ?
C1 Fe1 C4 64.9(3) . . ?
C5 Fe1 C4 38.1(4) . . ?
C3 Fe1 C4 38.1(3) . . ?
C12 Fe1 Fe2 47.9(3) . . ?
C11 Fe1 Fe2 50.6(2) . . ?
C22 Fe1 Fe2 90.0(2) . . ?
C2 Fe1 Fe2 163.7(3) . . ?
C1 Fe1 Fe2 157.7(3) . . ?
C5 Fe1 Fe2 124.9(3) . . ?
C3 Fe1 Fe2 128.8(3) . . ?
C4 Fe1 Fe2 112.9(2) . . ?
C12 Fe2 C23 89.8(3) . . ?
C12 Fe2 C11 95.4(3) . . ?
C23 Fe2 C11 85.0(3) . . ?
C12 Fe2 C6 117.1(4) . . ?
C23 Fe2 C6 100.8(4) . . ?
C11 Fe2 C6 146.8(4) . . ?
C12 Fe2 C10 156.3(4) . . ?
C23 Fe2 C10 98.3(4) . . ?
C11 Fe2 C10 107.4(4) . . ?
C6 Fe2 C10 39.5(4) . . ?
C12 Fe2 C9 140.4(4) . . ?
C23 Fe2 C9 129.8(4) . . ?
C11 Fe2 C9 86.9(4) . . ?
C6 Fe2 C9 64.1(4) . . ?
C10 Fe2 C9 38.7(4) . . ?
C12 Fe2 C7 93.2(4) . . ?
C23 Fe2 C7 133.6(3) . . ?
C11 Fe2 C7 140.5(3) . . ?
C6 Fe2 C7 38.6(4) . . ?
C10 Fe2 C7 65.2(4) . . ?
C9 Fe2 C7 62.9(4) . . ?
C12 Fe2 C8 103.8(4) . . ?
C23 Fe2 C8 163.3(3) . . ?
C11 Fe2 C8 102.9(3) . . ?
C6 Fe2 C8 64.6(4) . . ?
C10 Fe2 C8 65.4(4) . . ?
C9 Fe2 C8 38.0(4) . . ?
C7 Fe2 C8 37.7(3) . . ?
C12 Fe2 Fe1 47.6(2) . . ?
C23 Fe2 Fe1 89.4(2) . . ?
C11 Fe2 Fe1 48.0(3) . . ?
C6 Fe2 Fe1 162.1(3) . . ?
C10 Fe2 Fe1 153.7(3) . . ?
C9 Fe2 Fe1 119.8(3) . . ?
C7 Fe2 Fe1 125.1(3) . . ?
C8 Fe2 Fe1 106.8(3) . . ?
C2 C1 C5 106.8(8) . . ?
C2 C1 Fe1 71.0(5) . . ?
C5 C1 Fe1 71.5(5) . . ?
C2 C1 H1 126.6 . . ?
C5 C1 H1 126.6 . . ?
Fe1 C1 H1 122.6 . . ?
C1 C2 C3 110.5(8) . . ?
C1 C2 Fe1 71.4(5) . . ?
C3 C2 Fe1 72.3(4) . . ?
C1 C2 H2 124.8 . . ?
C3 C2 H2 124.8 . . ?
Fe1 C2 H2 123.1 . . ?
C2 C3 C4 107.1(8) . . ?
C2 C3 Fe1 69.1(4) . . ?
C4 C3 Fe1 71.7(4) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
Fe1 C3 H3 124.4 . . ?
C5 C4 C3 107.1(8) . . ?
C5 C4 Fe1 69.8(5) . . ?
C3 C4 Fe1 70.2(5) . . ?
C5 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
Fe1 C4 H4 125.1 . . ?
C4 C5 C1 108.5(9) . . ?
C4 C5 Fe1 72.0(5) . . ?
C1 C5 Fe1 69.4(5) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 124.4 . . ?
C7 C6 C10 108.1(9) . . ?
C7 C6 Fe2 72.0(5) . . ?
C10 C6 Fe2 70.6(5) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe2 C6 H6 123.1 . . ?
C8 C7 C6 109.3(9) . . ?
C8 C7 Fe2 71.6(5) . . ?
C6 C7 Fe2 69.4(5) . . ?
C8 C7 H7 125.3 . . ?
C6 C7 H7 125.3 . . ?
Fe2 C7 H7 125.2 . . ?
C7 C8 C9 106.3(9) . . ?
C7 C8 Fe2 70.7(5) . . ?
C9 C8 Fe2 69.6(5) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
Fe2 C8 H8 124.5 . . ?
C8 C9 C10 111.4(9) . . ?
C8 C9 Fe2 72.4(5) . . ?
C10 C9 Fe2 70.6(5) . . ?
C8 C9 H9 124.3 . . ?
C10 C9 H9 124.3 . . ?
Fe2 C9 H9 124.3 . . ?
C9 C10 C6 104.8(10) . . ?
C9 C10 Fe2 70.7(5) . . ?
C6 C10 Fe2 69.9(5) . . ?
C9 C10 H10 127.6 . . ?
C6 C10 H10 127.6 . . ?
Fe2 C10 H10 123.5 . . ?
O11 C11 Fe1 143.3(6) . . ?
O11 C11 Fe2 135.3(6) . . ?
Fe1 C11 Fe2 81.4(4) . . ?
N1 C12 Fe1 139.4(6) . . ?
N1 C12 Fe2 136.1(6) . . ?
Fe1 C12 Fe2 84.5(3) . . ?
C12 N1 C14 124.3(6) . . ?
C12 N1 C13 121.7(7) . . ?
C14 N1 C13 113.9(7) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.0(9) . . ?
C19 C14 N1 119.8(9) . . ?
C15 C14 N1 120.1(9) . . ?
C16 C15 C14 118.4(10) . . ?
C16 C15 C20 120.3(10) . . ?
C14 C15 C20 121.3(9) . . ?
C17 C16 C15 121.4(13) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.6(13) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.6(12) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 120.0(11) . . ?
C18 C19 C21 119.3(11) . . ?
C14 C19 C21 120.7(10) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 N2 113.8(7) . . ?
O2 C22 Fe1 129.3(6) . . ?
N2 C22 Fe1 116.9(5) . . ?
C23 N2 C32 122.0(6) . . ?
C23 N2 C22 120.0(6) . . ?
C32 N2 C22 117.8(6) . . ?
N2 C23 C24 114.8(7) . . ?
N2 C23 Fe2 123.5(5) . . ?
C24 C23 Fe2 121.7(6) . . ?
C25 C24 C23 172.3(10) . . ?
C24 C25 C26 174.9(12) . . ?
C31 C26 C27 117.7(10) . . ?
C31 C26 C25 121.4(10) . . ?
C27 C26 C25 120.8(10) . . ?
C26 C27 C28 119.7(11) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 122.4(11) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C30 C29 C28 116.6(10) . . ?
C30 C29 C40 120.3(12) . . ?
C28 C29 C40 123.1(12) . . ?
C29 C30 C31 122.9(12) . . ?
C29 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C26 C31 C30 120.4(11) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C37 C32 C33 123.2(9) . . ?
C37 C32 N2 118.5(7) . . ?
C33 C32 N2 118.3(9) . . ?
C34 C33 C32 115.5(11) . . ?
C34 C33 C38 121.8(10) . . ?
C32 C33 C38 122.7(9) . . ?
C35 C34 C33 122.5(12) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C36 C35 C34 120.9(13) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 121.1(13) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C32 C37 C36 116.9(10) . . ?
C32 C37 C39 123.1(9) . . ?
C36 C37 C39 120.0(10) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C40 H40A 109.5 . . ?
C29 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C29 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C104 O101 C102 108(4) . . ?
O101 C102 C103 157(5) . . ?
O101 C102 H10A 97.0 . . ?
C103 C102 H10A 97.0 . . ?
O101 C102 H10B 97.0 . . ?
C103 C102 H10B 97.0 . . ?
H10A C102 H10B 103.5 . . ?
C102 C103 H10C 109.5 . . ?
C102 C103 H10D 109.5 . . ?
H10C C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10C C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
O101 C104 C105 156(5) . . ?
O101 C104 H10F 97.4 . . ?
C105 C104 H10F 97.4 . . ?
O101 C104 H10G 97.4 . . ?
C105 C104 H10G 97.4 . . ?
H10F C104 H10G 103.6 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
H10H C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Fe1 Fe2 C12 -174.0(4) . . . . ?
C22 Fe1 Fe2 C12 -86.7(4) . . . . ?
C2 Fe1 Fe2 C12 179.9(9) . . . . ?
C1 Fe1 Fe2 C12 25.4(7) . . . . ?
C5 Fe1 Fe2 C12 63.1(5) . . . . ?
C3 Fe1 Fe2 C12 145.6(5) . . . . ?
C4 Fe1 Fe2 C12 104.8(4) . . . . ?
C12 Fe1 Fe2 C23 90.2(4) . . . . ?
C11 Fe1 Fe2 C23 -83.7(4) . . . . ?
C22 Fe1 Fe2 C23 3.5(3) . . . . ?
C2 Fe1 Fe2 C23 -89.9(9) . . . . ?
C1 Fe1 Fe2 C23 115.6(7) . . . . ?
C5 Fe1 Fe2 C23 153.3(4) . . . . ?
C3 Fe1 Fe2 C23 -124.2(4) . . . . ?
C4 Fe1 Fe2 C23 -165.0(4) . . . . ?
C12 Fe1 Fe2 C11 174.0(4) . . . . ?
C22 Fe1 Fe2 C11 87.2(4) . . . . ?
C2 Fe1 Fe2 C11 -6.1(9) . . . . ?
C1 Fe1 Fe2 C11 -160.6(7) . . . . ?
C5 Fe1 Fe2 C11 -122.9(5) . . . . ?
C3 Fe1 Fe2 C11 -40.5(5) . . . . ?
C4 Fe1 Fe2 C11 -81.2(4) . . . . ?
C12 Fe1 Fe2 C6 -35.0(9) . . . . ?
C11 Fe1 Fe2 C6 151.0(9) . . . . ?
C22 Fe1 Fe2 C6 -121.7(9) . . . . ?
C2 Fe1 Fe2 C6 144.9(12) . . . . ?
C1 Fe1 Fe2 C6 -9.6(11) . . . . ?
C5 Fe1 Fe2 C6 28.1(9) . . . . ?
C3 Fe1 Fe2 C6 110.6(9) . . . . ?
C4 Fe1 Fe2 C6 69.8(9) . . . . ?
C12 Fe1 Fe2 C10 -162.0(7) . . . . ?
C11 Fe1 Fe2 C10 24.1(7) . . . . ?
C22 Fe1 Fe2 C10 111.3(7) . . . . ?
C2 Fe1 Fe2 C10 18.0(11) . . . . ?
C1 Fe1 Fe2 C10 -136.6(9) . . . . ?
C5 Fe1 Fe2 C10 -98.8(7) . . . . ?
C3 Fe1 Fe2 C10 -16.4(7) . . . . ?
C4 Fe1 Fe2 C10 -57.1(7) . . . . ?
C12 Fe1 Fe2 C9 -132.8(5) . . . . ?
C11 Fe1 Fe2 C9 53.3(5) . . . . ?
C22 Fe1 Fe2 C9 140.5(5) . . . . ?
C2 Fe1 Fe2 C9 47.2(10) . . . . ?
C1 Fe1 Fe2 C9 -107.4(7) . . . . ?
C5 Fe1 Fe2 C9 -69.6(5) . . . . ?
C3 Fe1 Fe2 C9 12.8(5) . . . . ?
C4 Fe1 Fe2 C9 -27.9(5) . . . . ?
C12 Fe1 Fe2 C7 -56.5(4) . . . . ?
C11 Fe1 Fe2 C7 129.5(4) . . . . ?
C22 Fe1 Fe2 C7 -143.3(4) . . . . ?
C2 Fe1 Fe2 C7 123.4(9) . . . . ?
C1 Fe1 Fe2 C7 -31.1(7) . . . . ?
C5 Fe1 Fe2 C7 6.6(5) . . . . ?
C3 Fe1 Fe2 C7 89.0(5) . . . . ?
C4 Fe1 Fe2 C7 48.3(4) . . . . ?
C12 Fe1 Fe2 C8 -93.6(4) . . . . ?
C11 Fe1 Fe2 C8 92.5(4) . . . . ?
C22 Fe1 Fe2 C8 179.7(4) . . . . ?
C2 Fe1 Fe2 C8 86.3(9) . . . . ?
C1 Fe1 Fe2 C8 -68.2(7) . . . . ?
C5 Fe1 Fe2 C8 -30.5(5) . . . . ?
C3 Fe1 Fe2 C8 52.0(5) . . . . ?
C4 Fe1 Fe2 C8 11.2(4) . . . . ?
C12 Fe1 C1 C2 -171.4(5) . . . . ?
C11 Fe1 C1 C2 19.2(10) . . . . ?
C22 Fe1 C1 C2 -80.8(6) . . . . ?
C5 Fe1 C1 C2 116.0(8) . . . . ?
C3 Fe1 C1 C2 36.9(5) . . . . ?
C4 Fe1 C1 C2 79.2(6) . . . . ?
Fe2 Fe1 C1 C2 168.6(5) . . . . ?
C12 Fe1 C1 C5 72.6(6) . . . . ?
C11 Fe1 C1 C5 -96.8(9) . . . . ?
C22 Fe1 C1 C5 163.2(6) . . . . ?
C2 Fe1 C1 C5 -116.0(8) . . . . ?
C3 Fe1 C1 C5 -79.1(6) . . . . ?
C4 Fe1 C1 C5 -36.8(5) . . . . ?
Fe2 Fe1 C1 C5 52.6(9) . . . . ?
C5 C1 C2 C3 0.8(10) . . . . ?
Fe1 C1 C2 C3 -62.1(6) . . . . ?
C5 C1 C2 Fe1 62.9(6) . . . . ?
C12 Fe1 C2 C1 15.4(9) . . . . ?
C11 Fe1 C2 C1 -169.6(5) . . . . ?
C22 Fe1 C2 C1 102.3(6) . . . . ?
C5 Fe1 C2 C1 -39.4(6) . . . . ?
C3 Fe1 C2 C1 -119.7(8) . . . . ?
C4 Fe1 C2 C1 -82.1(6) . . . . ?
Fe2 Fe1 C2 C1 -164.5(7) . . . . ?
C12 Fe1 C2 C3 135.1(7) . . . . ?
C11 Fe1 C2 C3 -50.0(7) . . . . ?
C22 Fe1 C2 C3 -138.0(6) . . . . ?
C1 Fe1 C2 C3 119.7(8) . . . . ?
C5 Fe1 C2 C3 80.3(6) . . . . ?
C4 Fe1 C2 C3 37.6(6) . . . . ?
Fe2 Fe1 C2 C3 -44.8(12) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
Fe1 C2 C3 C4 -62.0(6) . . . . ?
C1 C2 C3 Fe1 61.5(6) . . . . ?
C12 Fe1 C3 C2 -122.9(9) . . . . ?
C11 Fe1 C3 C2 135.2(6) . . . . ?
C22 Fe1 C3 C2 49.5(7) . . . . ?
C1 Fe1 C3 C2 -36.0(6) . . . . ?
C5 Fe1 C3 C2 -79.7(7) . . . . ?
C4 Fe1 C3 C2 -117.3(8) . . . . ?
Fe2 Fe1 C3 C2 165.3(5) . . . . ?
C12 Fe1 C3 C4 -5.6(11) . . . . ?
C11 Fe1 C3 C4 -107.5(6) . . . . ?
C22 Fe1 C3 C4 166.8(5) . . . . ?
C2 Fe1 C3 C4 117.3(8) . . . . ?
C1 Fe1 C3 C4 81.3(6) . . . . ?
C5 Fe1 C3 C4 37.5(6) . . . . ?
Fe2 Fe1 C3 C4 -77.4(6) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
Fe1 C3 C4 C5 -60.4(6) . . . . ?
C2 C3 C4 Fe1 60.3(6) . . . . ?
C12 Fe1 C4 C5 -65.0(6) . . . . ?
C11 Fe1 C4 C5 -168.3(6) . . . . ?
C22 Fe1 C4 C5 89.9(10) . . . . ?
C2 Fe1 C4 C5 79.6(6) . . . . ?
C1 Fe1 C4 C5 37.8(6) . . . . ?
C3 Fe1 C4 C5 117.7(8) . . . . ?
Fe2 Fe1 C4 C5 -117.9(5) . . . . ?
C12 Fe1 C4 C3 177.2(6) . . . . ?
C11 Fe1 C4 C3 74.0(6) . . . . ?
C22 Fe1 C4 C3 -27.9(11) . . . . ?
C2 Fe1 C4 C3 -38.1(6) . . . . ?
C1 Fe1 C4 C3 -79.9(6) . . . . ?
C5 Fe1 C4 C3 -117.7(8) . . . . ?
Fe2 Fe1 C4 C3 124.4(5) . . . . ?
C3 C4 C5 C1 0.6(10) . . . . ?
Fe1 C4 C5 C1 -60.1(6) . . . . ?
C3 C4 C5 Fe1 60.7(6) . . . . ?
C2 C1 C5 C4 -0.9(10) . . . . ?
Fe1 C1 C5 C4 61.8(6) . . . . ?
C2 C1 C5 Fe1 -62.6(6) . . . . ?
C12 Fe1 C5 C4 124.8(5) . . . . ?
C11 Fe1 C5 C4 16.5(8) . . . . ?
C22 Fe1 C5 C4 -142.4(5) . . . . ?
C2 Fe1 C5 C4 -80.7(6) . . . . ?
C1 Fe1 C5 C4 -118.5(8) . . . . ?
C3 Fe1 C5 C4 -37.5(5) . . . . ?
Fe2 Fe1 C5 C4 83.0(5) . . . . ?
C12 Fe1 C5 C1 -116.7(6) . . . . ?
C11 Fe1 C5 C1 135.1(6) . . . . ?
C22 Fe1 C5 C1 -23.9(8) . . . . ?
C2 Fe1 C5 C1 37.8(5) . . . . ?
C3 Fe1 C5 C1 81.0(6) . . . . ?
C4 Fe1 C5 C1 118.5(8) . . . . ?
Fe2 Fe1 C5 C1 -158.4(5) . . . . ?
C12 Fe2 C6 C7 -57.2(7) . . . . ?
C23 Fe2 C6 C7 -152.5(6) . . . . ?
C11 Fe2 C6 C7 110.1(8) . . . . ?
C10 Fe2 C6 C7 117.5(8) . . . . ?
C9 Fe2 C6 C7 78.3(7) . . . . ?
C8 Fe2 C6 C7 35.9(6) . . . . ?
Fe1 Fe2 C6 C7 -28.8(12) . . . . ?
C12 Fe2 C6 C10 -174.7(5) . . . . ?
C23 Fe2 C6 C10 90.0(6) . . . . ?
C11 Fe2 C6 C10 -7.4(10) . . . . ?
C9 Fe2 C6 C10 -39.2(6) . . . . ?
C7 Fe2 C6 C10 -117.5(8) . . . . ?
C8 Fe2 C6 C10 -81.5(6) . . . . ?
Fe1 Fe2 C6 C10 -146.3(7) . . . . ?
C10 C6 C7 C8 0.9(10) . . . . ?
Fe2 C6 C7 C8 -60.8(6) . . . . ?
C10 C6 C7 Fe2 61.7(6) . . . . ?
C12 Fe2 C7 C8 -108.7(6) . . . . ?
C23 Fe2 C7 C8 158.6(6) . . . . ?
C11 Fe2 C7 C8 -6.2(10) . . . . ?
C6 Fe2 C7 C8 119.8(9) . . . . ?
C10 Fe2 C7 C8 81.4(6) . . . . ?
C9 Fe2 C7 C8 38.2(6) . . . . ?
Fe1 Fe2 C7 C8 -70.6(7) . . . . ?
C12 Fe2 C7 C6 131.5(6) . . . . ?
C23 Fe2 C7 C6 38.8(8) . . . . ?
C11 Fe2 C7 C6 -126.1(7) . . . . ?
C10 Fe2 C7 C6 -38.5(6) . . . . ?
C9 Fe2 C7 C6 -81.6(7) . . . . ?
C8 Fe2 C7 C6 -119.8(9) . . . . ?
Fe1 Fe2 C7 C6 169.5(5) . . . . ?
C6 C7 C8 C9 -1.5(10) . . . . ?
Fe2 C7 C8 C9 -60.8(6) . . . . ?
C6 C7 C8 Fe2 59.4(6) . . . . ?
C12 Fe2 C8 C7 76.9(6) . . . . ?
C23 Fe2 C8 C7 -67.0(15) . . . . ?
C11 Fe2 C8 C7 175.9(6) . . . . ?
C6 Fe2 C8 C7 -36.8(6) . . . . ?
C10 Fe2 C8 C7 -80.6(6) . . . . ?
C9 Fe2 C8 C7 -116.6(8) . . . . ?
Fe1 Fe2 C8 C7 126.3(6) . . . . ?
C12 Fe2 C8 C9 -166.5(5) . . . . ?
C23 Fe2 C8 C9 49.6(15) . . . . ?
C11 Fe2 C8 C9 -67.5(6) . . . . ?
C6 Fe2 C8 C9 79.8(6) . . . . ?
C10 Fe2 C8 C9 36.0(6) . . . . ?
C7 Fe2 C8 C9 116.6(8) . . . . ?
Fe1 Fe2 C8 C9 -117.1(5) . . . . ?
C7 C8 C9 C10 1.5(10) . . . . ?
Fe2 C8 C9 C10 -60.1(6) . . . . ?
C7 C8 C9 Fe2 61.6(6) . . . . ?
C12 Fe2 C9 C8 20.8(8) . . . . ?
C23 Fe2 C9 C8 -163.5(5) . . . . ?
C11 Fe2 C9 C8 115.7(6) . . . . ?
C6 Fe2 C9 C8 -81.2(6) . . . . ?
C10 Fe2 C9 C8 -121.2(9) . . . . ?
C7 Fe2 C9 C8 -37.9(6) . . . . ?
Fe1 Fe2 C9 C8 79.0(6) . . . . ?
C12 Fe2 C9 C10 142.1(6) . . . . ?
C23 Fe2 C9 C10 -42.3(8) . . . . ?
C11 Fe2 C9 C10 -123.1(7) . . . . ?
C6 Fe2 C9 C10 40.0(6) . . . . ?
C7 Fe2 C9 C10 83.3(7) . . . . ?
C8 Fe2 C9 C10 121.2(9) . . . . ?
Fe1 Fe2 C9 C10 -159.8(5) . . . . ?
C8 C9 C10 C6 -0.9(9) . . . . ?
Fe2 C9 C10 C6 -62.0(6) . . . . ?
C8 C9 C10 Fe2 61.1(6) . . . . ?
C7 C6 C10 C9 0.0(9) . . . . ?
Fe2 C6 C10 C9 62.6(6) . . . . ?
C7 C6 C10 Fe2 -62.6(6) . . . . ?
C12 Fe2 C10 C9 -102.7(10) . . . . ?
C23 Fe2 C10 C9 148.5(7) . . . . ?
C11 Fe2 C10 C9 61.2(7) . . . . ?
C6 Fe2 C10 C9 -114.6(9) . . . . ?
C7 Fe2 C10 C9 -77.0(7) . . . . ?
C8 Fe2 C10 C9 -35.4(6) . . . . ?
Fe1 Fe2 C10 C9 42.7(10) . . . . ?
C12 Fe2 C10 C6 11.9(12) . . . . ?
C23 Fe2 C10 C6 -96.9(6) . . . . ?
C11 Fe2 C10 C6 175.8(6) . . . . ?
C9 Fe2 C10 C6 114.6(9) . . . . ?
C7 Fe2 C10 C6 37.6(6) . . . . ?
C8 Fe2 C10 C6 79.2(6) . . . . ?
Fe1 Fe2 C10 C6 157.2(6) . . . . ?
C12 Fe1 C11 O11 176.5(11) . . . . ?
C22 Fe1 C11 O11 89.3(11) . . . . ?
C2 Fe1 C11 O11 -0.8(12) . . . . ?
C1 Fe1 C11 O11 -13.4(15) . . . . ?
C5 Fe1 C11 O11 -76.0(12) . . . . ?
C3 Fe1 C11 O11 -29.4(11) . . . . ?
C4 Fe1 C11 O11 -65.8(11) . . . . ?
Fe2 Fe1 C11 O11 -178.9(12) . . . . ?
C12 Fe1 C11 Fe2 -4.5(3) . . . . ?
C22 Fe1 C11 Fe2 -91.7(3) . . . . ?
C2 Fe1 C11 Fe2 178.1(3) . . . . ?
C1 Fe1 C11 Fe2 165.5(6) . . . . ?
C5 Fe1 C11 Fe2 102.9(4) . . . . ?
C3 Fe1 C11 Fe2 149.6(3) . . . . ?
C4 Fe1 C11 Fe2 113.1(3) . . . . ?
C12 Fe2 C11 O11 -176.4(9) . . . . ?
C23 Fe2 C11 O11 -87.1(9) . . . . ?
C6 Fe2 C11 O11 14.9(13) . . . . ?
C10 Fe2 C11 O11 10.0(10) . . . . ?
C9 Fe2 C11 O11 43.3(9) . . . . ?
C7 Fe2 C11 O11 81.9(11) . . . . ?
C8 Fe2 C11 O11 78.0(9) . . . . ?
Fe1 Fe2 C11 O11 179.1(10) . . . . ?
C12 Fe2 C11 Fe1 4.5(3) . . . . ?
C23 Fe2 C11 Fe1 93.8(3) . . . . ?
C6 Fe2 C11 Fe1 -164.2(6) . . . . ?
C10 Fe2 C11 Fe1 -169.1(3) . . . . ?
C9 Fe2 C11 Fe1 -135.8(4) . . . . ?
C7 Fe2 C11 Fe1 -97.2(6) . . . . ?
C8 Fe2 C11 Fe1 -101.1(4) . . . . ?
C11 Fe1 C12 N1 -176.2(9) . . . . ?
C22 Fe1 C12 N1 -88.8(9) . . . . ?
C2 Fe1 C12 N1 -0.9(13) . . . . ?
C1 Fe1 C12 N1 9.1(10) . . . . ?
C5 Fe1 C12 N1 46.5(9) . . . . ?
C3 Fe1 C12 N1 84.6(12) . . . . ?
C4 Fe1 C12 N1 80.7(9) . . . . ?
Fe2 Fe1 C12 N1 179.1(10) . . . . ?
C11 Fe1 C12 Fe2 4.7(3) . . . . ?
C22 Fe1 C12 Fe2 92.2(3) . . . . ?
C2 Fe1 C12 Fe2 -180.0(5) . . . . ?
C1 Fe1 C12 Fe2 -169.9(3) . . . . ?
C5 Fe1 C12 Fe2 -132.6(4) . . . . ?
C3 Fe1 C12 Fe2 -94.5(8) . . . . ?
C4 Fe1 C12 Fe2 -98.3(4) . . . . ?
C23 Fe2 C12 N1 91.5(8) . . . . ?
C11 Fe2 C12 N1 176.4(8) . . . . ?
C6 Fe2 C12 N1 -10.6(10) . . . . ?
C10 Fe2 C12 N1 -19.0(14) . . . . ?
C9 Fe2 C12 N1 -91.9(9) . . . . ?
C7 Fe2 C12 N1 -42.2(9) . . . . ?
C8 Fe2 C12 N1 -78.8(9) . . . . ?
Fe1 Fe2 C12 N1 -179.1(10) . . . . ?
C23 Fe2 C12 Fe1 -89.4(3) . . . . ?
C11 Fe2 C12 Fe1 -4.5(3) . . . . ?
C6 Fe2 C12 Fe1 168.5(3) . . . . ?
C10 Fe2 C12 Fe1 160.1(7) . . . . ?
C9 Fe2 C12 Fe1 87.2(5) . . . . ?
C7 Fe2 C12 Fe1 136.9(3) . . . . ?
C8 Fe2 C12 Fe1 100.3(3) . . . . ?
Fe1 C12 N1 C14 -20.6(13) . . . . ?
Fe2 C12 N1 C14 158.0(7) . . . . ?
Fe1 C12 N1 C13 164.0(7) . . . . ?
Fe2 C12 N1 C13 -17.4(12) . . . . ?
C12 N1 C14 C19 -88.2(10) . . . . ?
C13 N1 C14 C19 87.5(10) . . . . ?
C12 N1 C14 C15 93.8(10) . . . . ?
C13 N1 C14 C15 -90.5(10) . . . . ?
C19 C14 C15 C16 1.9(13) . . . . ?
N1 C14 C15 C16 179.9(8) . . . . ?
C19 C14 C15 C20 -179.7(8) . . . . ?
N1 C14 C15 C20 -1.8(13) . . . . ?
C14 C15 C16 C17 -1.0(15) . . . . ?
C20 C15 C16 C17 -179.4(10) . . . . ?
C15 C16 C17 C18 0.1(18) . . . . ?
C16 C17 C18 C19 -0.1(18) . . . . ?
C17 C18 C19 C14 1.0(16) . . . . ?
C17 C18 C19 C21 179.5(11) . . . . ?
C15 C14 C19 C18 -1.9(13) . . . . ?
N1 C14 C19 C18 -179.9(8) . . . . ?
C15 C14 C19 C21 179.6(9) . . . . ?
N1 C14 C19 C21 1.7(13) . . . . ?
C12 Fe1 C22 O2 128.0(8) . . . . ?
C11 Fe1 C22 O2 -133.6(8) . . . . ?
C2 Fe1 C22 O2 -20.3(8) . . . . ?
C1 Fe1 C22 O2 16.7(8) . . . . ?
C5 Fe1 C22 O2 31.7(10) . . . . ?
C3 Fe1 C22 O2 -48.6(9) . . . . ?
C4 Fe1 C22 O2 -29.5(14) . . . . ?
Fe2 Fe1 C22 O2 175.9(8) . . . . ?
C12 Fe1 C22 N2 -52.8(6) . . . . ?
C11 Fe1 C22 N2 45.6(6) . . . . ?
C2 Fe1 C22 N2 158.8(6) . . . . ?
C1 Fe1 C22 N2 -164.1(6) . . . . ?
C5 Fe1 C22 N2 -149.1(5) . . . . ?
C3 Fe1 C22 N2 130.5(6) . . . . ?
C4 Fe1 C22 N2 149.7(7) . . . . ?
Fe2 Fe1 C22 N2 -4.9(5) . . . . ?
O2 C22 N2 C23 -175.9(7) . . . . ?
Fe1 C22 N2 C23 4.8(9) . . . . ?
O2 C22 N2 C32 9.0(10) . . . . ?
Fe1 C22 N2 C32 -170.2(6) . . . . ?
C32 N2 C23 C24 -8.3(11) . . . . ?
C22 N2 C23 C24 176.9(7) . . . . ?
C32 N2 C23 Fe2 173.9(6) . . . . ?
C22 N2 C23 Fe2 -1.0(10) . . . . ?
C12 Fe2 C23 N2 45.4(7) . . . . ?
C11 Fe2 C23 N2 -50.1(7) . . . . ?
C6 Fe2 C23 N2 162.9(7) . . . . ?
C10 Fe2 C23 N2 -157.0(7) . . . . ?
C9 Fe2 C23 N2 -131.9(7) . . . . ?
C7 Fe2 C23 N2 139.5(6) . . . . ?
C8 Fe2 C23 N2 -169.5(11) . . . . ?
Fe1 Fe2 C23 N2 -2.2(6) . . . . ?
C12 Fe2 C23 C24 -132.3(7) . . . . ?
C11 Fe2 C23 C24 132.2(7) . . . . ?
C6 Fe2 C23 C24 -14.8(8) . . . . ?
C10 Fe2 C23 C24 25.3(8) . . . . ?
C9 Fe2 C23 C24 50.4(9) . . . . ?
C7 Fe2 C23 C24 -38.2(9) . . . . ?
C8 Fe2 C23 C24 12.8(17) . . . . ?
Fe1 Fe2 C23 C24 -179.9(7) . . . . ?
N2 C23 C24 C25 -134(7) . . . . ?
Fe2 C23 C24 C25 43(7) . . . . ?
C23 C24 C25 C26 53(16) . . . . ?
C24 C25 C26 C31 -104(12) . . . . ?
C24 C25 C26 C27 75(12) . . . . ?
C31 C26 C27 C28 4(2) . . . . ?
C25 C26 C27 C28 -174.2(12) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C30 -4(2) . . . . ?
C27 C28 C29 C40 176.5(14) . . . . ?
C28 C29 C30 C31 5(3) . . . . ?
C40 C29 C30 C31 -175.0(15) . . . . ?
C27 C26 C31 C30 -3(2) . . . . ?
C25 C26 C31 C30 175.5(14) . . . . ?
C29 C30 C31 C26 -2(3) . . . . ?
C23 N2 C32 C37 -101.3(10) . . . . ?
C22 N2 C32 C37 73.6(10) . . . . ?
C23 N2 C32 C33 78.0(11) . . . . ?
C22 N2 C32 C33 -107.1(9) . . . . ?
C37 C32 C33 C34 0.5(14) . . . . ?
N2 C32 C33 C34 -178.8(8) . . . . ?
C37 C32 C33 C38 -178.2(10) . . . . ?
N2 C32 C33 C38 2.6(14) . . . . ?
C32 C33 C34 C35 -0.1(18) . . . . ?
C38 C33 C34 C35 178.6(13) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C33 C32 C37 C36 -0.1(15) . . . . ?
N2 C32 C37 C36 179.1(9) . . . . ?
C33 C32 C37 C39 178.6(10) . . . . ?
N2 C32 C37 C39 -2.2(15) . . . . ?
C35 C36 C37 C32 -0.6(19) . . . . ?
C35 C36 C37 C39 -179.4(13) . . . . ?
C104 O101 C102 C103 -29(17) . . . . ?
C102 O101 C104 C105 30(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.108
