# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_rm164
_database_code_depnum_ccdc_archive 'CCDC 1407604'
_audit_update_record             
;
2015-06-18 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H54 Fe2 N2 O4 S2'
_chemical_formula_weight         1090.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   12.1041(7)
_cell_length_b                   14.5758(10)
_cell_length_c                   16.2867(9)
_cell_angle_alpha                84.266(5)
_cell_angle_beta                 84.771(4)
_cell_angle_gamma                67.853(6)
_cell_volume                     2643.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6670
_cell_measurement_theta_min      4.1000
_cell_measurement_theta_max      70.9030

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    5.545
_exptl_absorpt_correction_T_min  0.2620
_exptl_absorpt_correction_T_max  0.3889
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18442
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         71.36
_reflns_number_total             10021
_reflns_number_gt                7159
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0702P)²+0.4197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10021
_refine_ls_number_parameters     669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.96079(5) 0.47501(4) 0.22234(3) 0.06428(17) Uani 1 1 d . . .
Fe2 Fe 1.10438(5) -0.24907(4) 0.43223(4) 0.07168(19) Uani 1 1 d . . .
S1 S 1.11710(12) -0.00151(8) 0.21463(7) 0.0918(3) Uani 1 1 d . . .
S2 S 1.55198(9) -0.54927(9) 0.24083(7) 0.0834(3) Uani 1 1 d . . .
O1 O 1.4029(3) -0.0247(2) -0.16549(19) 0.0979(9) Uani 1 1 d . . .
O2 O 1.1906(2) -0.2139(2) -0.1979(2) 0.0901(9) Uani 1 1 d . . .
O3 O 1.6644(3) -0.7257(2) -0.18783(16) 0.0823(7) Uani 1 1 d . . .
O4 O 1.3832(3) -0.7975(2) -0.0206(2) 0.1020(10) Uani 1 1 d . . .
N1 N 1.2939(3) -0.1167(2) -0.1822(2) 0.0711(8) Uani 1 1 d . . .
N2 N 1.5264(3) -0.7643(2) -0.10352(19) 0.0660(7) Uani 1 1 d . . .
C1 C 1.3299(4) -0.0592(3) -0.1353(3) 0.0729(10) Uani 1 1 d . . .
C2 C 1.2142(3) -0.1619(3) -0.1540(3) 0.0696(9) Uani 1 1 d . . .
C3 C 1.1613(3) -0.1459(2) -0.0691(3) 0.0651(9) Uani 1 1 d . . .
C4 C 1.0802(3) -0.1872(3) -0.0390(3) 0.0765(11) Uani 1 1 d . . .
H4 H 1.0585 -0.2252 -0.0723 0.092 Uiso 1 1 calc R . .
C5 C 1.0297(4) -0.1727(3) 0.0411(3) 0.0859(12) Uani 1 1 d . . .
H5 H 0.9743 -0.2010 0.0606 0.103 Uiso 1 1 calc R . .
C6 C 1.0598(3) -0.1178(3) 0.0917(3) 0.0802(11) Uani 1 1 d . . .
H6 H 1.0254 -0.1096 0.1452 0.096 Uiso 1 1 calc R . .
C7 C 1.1432(3) -0.0733(2) 0.0629(2) 0.0661(9) Uani 1 1 d . . .
C8 C 1.1777(3) -0.0132(3) 0.1116(2) 0.0725(10) Uani 1 1 d . . .
C9 C 1.2557(4) 0.0309(3) 0.0782(3) 0.0792(11) Uani 1 1 d . . .
H9 H 1.2759 0.0714 0.1097 0.095 Uiso 1 1 calc R . .
C10 C 1.3046(4) 0.0156(3) -0.0024(3) 0.0773(10) Uani 1 1 d . . .
H10 H 1.3575 0.0457 -0.0238 0.093 Uiso 1 1 calc R . .
C11 C 1.2757(3) -0.0436(2) -0.0508(2) 0.0662(9) Uani 1 1 d . . .
C12 C 1.1936(3) -0.0876(2) -0.0189(2) 0.0621(8) Uani 1 1 d . . .
C13 C 1.3465(4) -0.1322(3) -0.2668(3) 0.0826(11) Uani 1 1 d . . .
H13A H 1.3476 -0.1951 -0.2824 0.099 Uiso 1 1 calc R . .
H13B H 1.4286 -0.1366 -0.2681 0.099 Uiso 1 1 calc R . .
C14 C 1.2806(4) -0.0513(3) -0.3294(3) 0.0936(13) Uani 1 1 d . . .
H14A H 1.2741 0.0126 -0.3124 0.112 Uiso 1 1 calc R . .
H14B H 1.2006 -0.0504 -0.3324 0.112 Uiso 1 1 calc R . .
C15 C 1.3480(6) -0.0690(4) -0.4156(3) 0.129(2) Uani 1 1 d . . .
H15A H 1.4301 -0.0760 -0.4106 0.155 Uiso 1 1 calc R . .
H15B H 1.3492 -0.1309 -0.4335 0.155 Uiso 1 1 calc R . .
C16 C 1.2954(7) 0.0101(5) -0.4781(4) 0.168(3) Uani 1 1 d . . .
H16A H 1.2118 0.0225 -0.4793 0.253 Uiso 1 1 calc R . .
H16B H 1.3343 -0.0092 -0.5311 0.253 Uiso 1 1 calc R . .
H16C H 1.3053 0.0693 -0.4653 0.253 Uiso 1 1 calc R . .
C17 C 1.1577(4) 0.0916(3) 0.2518(2) 0.0793(11) Uani 1 1 d . . .
C18 C 1.2714(5) 0.0714(4) 0.2761(3) 0.1086(17) Uani 1 1 d . . .
H18 H 1.3309 0.0092 0.2699 0.130 Uiso 1 1 calc R . .
C19 C 1.2958(4) 0.1434(4) 0.3090(3) 0.1129(18) Uani 1 1 d . . .
H19 H 1.3727 0.1300 0.3245 0.135 Uiso 1 1 calc R . .
C20 C 1.2080(4) 0.2364(4) 0.3200(3) 0.0881(12) Uani 1 1 d . . .
H20 H 1.2263 0.2843 0.3432 0.106 Uiso 1 1 calc R . .
C21 C 1.0924(3) 0.2582(3) 0.2962(2) 0.0637(8) Uani 1 1 d . . .
C22 C 1.0696(3) 0.1841(3) 0.2616(2) 0.0664(9) Uani 1 1 d . . .
H22 H 0.9934 0.1971 0.2447 0.080 Uiso 1 1 calc R . .
C23 C 0.9973(3) 0.3565(3) 0.30672(19) 0.0602(8) Uani 1 1 d . . .
C24 C 1.0084(3) 0.4388(3) 0.3403(2) 0.0689(9) Uani 1 1 d . . .
H24 H 1.0772 0.4397 0.3608 0.083 Uiso 1 1 calc R . .
C25 C 0.8975(4) 0.5189(3) 0.3372(2) 0.0742(10) Uani 1 1 d . . .
H25 H 0.8807 0.5816 0.3551 0.089 Uiso 1 1 calc R . .
C26 C 0.8165(3) 0.4878(3) 0.3024(2) 0.0701(9) Uani 1 1 d . . .
H26 H 0.7368 0.5260 0.2939 0.084 Uiso 1 1 calc R . .
C27 C 0.8776(3) 0.3881(2) 0.2826(2) 0.0622(8) Uani 1 1 d . . .
H27 H 0.8452 0.3498 0.2581 0.075 Uiso 1 1 calc R . .
C28 C 1.0839(4) 0.4310(5) 0.1274(3) 0.1079(17) Uani 1 1 d . . .
H28 H 1.1431 0.3682 0.1235 0.130 Uiso 1 1 calc R . .
C29 C 1.0958(6) 0.5074(7) 0.1629(4) 0.132(2) Uani 1 1 d . . .
H29 H 1.1633 0.5056 0.1872 0.158 Uiso 1 1 calc R . .
C30 C 0.9871(8) 0.5895(5) 0.1561(3) 0.125(2) Uani 1 1 d . . .
H30 H 0.9697 0.6520 0.1747 0.150 Uiso 1 1 calc R . .
C31 C 0.9093(5) 0.5586(4) 0.1156(3) 0.1040(16) Uani 1 1 d . . .
H31 H 0.8311 0.5972 0.1031 0.125 Uiso 1 1 calc R . .
C32 C 0.9715(4) 0.4601(4) 0.0979(2) 0.0929(13) Uani 1 1 d . . .
H32 H 0.9425 0.4211 0.0711 0.111 Uiso 1 1 calc R . .
C33 C 1.6091(3) -0.7190(2) -0.1208(2) 0.0647(9) Uani 1 1 d . . .
C34 C 1.4579(3) -0.7603(3) -0.0291(2) 0.0683(9) Uani 1 1 d . . .
C35 C 1.4806(3) -0.7092(2) 0.0372(2) 0.0578(8) Uani 1 1 d . . .
C36 C 1.4208(3) -0.7065(3) 0.1130(2) 0.0646(8) Uani 1 1 d . . .
H36 H 1.3667 -0.7383 0.1226 0.078 Uiso 1 1 calc R . .
C37 C 1.4393(3) -0.6573(3) 0.1756(2) 0.0653(9) Uani 1 1 d . . .
H37 H 1.3974 -0.6564 0.2264 0.078 Uiso 1 1 calc R . .
C38 C 1.5192(3) -0.6096(2) 0.1635(2) 0.0599(8) Uani 1 1 d . . .
C39 C 1.5821(3) -0.6091(2) 0.0849(2) 0.0566(8) Uani 1 1 d . . .
C40 C 1.6631(3) -0.5600(3) 0.0668(2) 0.0673(9) Uani 1 1 d . . .
H40 H 1.6775 -0.5259 0.1073 0.081 Uiso 1 1 calc R . .
C41 C 1.7204(3) -0.5621(3) -0.0092(2) 0.0734(10) Uani 1 1 d . . .
H41 H 1.7717 -0.5277 -0.0205 0.088 Uiso 1 1 calc R . .
C42 C 1.7032(3) -0.6149(3) -0.0704(2) 0.0675(9) Uani 1 1 d . . .
H42 H 1.7448 -0.6172 -0.1216 0.081 Uiso 1 1 calc R . .
C43 C 1.6255(3) -0.6636(2) -0.0556(2) 0.0578(8) Uani 1 1 d . . .
C44 C 1.5629(3) -0.6605(2) 0.0220(2) 0.0530(7) Uani 1 1 d . . .
C45 C 1.5056(4) -0.8170(3) -0.1698(3) 0.0827(11) Uani 1 1 d . . .
H45A H 1.4821 -0.8709 -0.1455 0.099 Uiso 1 1 calc R . .
H45B H 1.5791 -0.8454 -0.2034 0.099 Uiso 1 1 calc R . .
C46 C 1.4093(6) -0.7473(4) -0.2236(4) 0.139(2) Uani 1 1 d . . .
H46A H 1.4344 -0.6951 -0.2497 0.167 Uiso 1 1 calc R . .
H46B H 1.3369 -0.7167 -0.1895 0.167 Uiso 1 1 calc R . .
C47 C 1.3827(12) -0.8026(8) -0.2908(6) 0.218(5) Uani 1 1 d . . .
H47A H 1.4032 -0.8714 -0.2701 0.261 Uiso 1 1 calc R . .
H47B H 1.2972 -0.7749 -0.2969 0.261 Uiso 1 1 calc R . .
C48 C 1.4275(17) -0.8020(12) -0.3538(6) 0.333(10) Uani 1 1 d . . .
H48A H 1.4791 -0.7655 -0.3549 0.500 Uiso 1 1 calc R . .
H48B H 1.3681 -0.7712 -0.3936 0.500 Uiso 1 1 calc R . .
H48C H 1.4737 -0.8690 -0.3671 0.500 Uiso 1 1 calc R . .
C49 C 1.4426(3) -0.5477(3) 0.3212(2) 0.0703(9) Uani 1 1 d . . .
C50 C 1.4671(5) -0.6223(3) 0.3844(3) 0.1024(16) Uani 1 1 d . . .
H50 H 1.5408 -0.6746 0.3846 0.123 Uiso 1 1 calc R . .
C51 C 1.3815(5) -0.6182(4) 0.4465(3) 0.1166(19) Uani 1 1 d . . .
H51 H 1.3976 -0.6685 0.4888 0.140 Uiso 1 1 calc R . .
C52 C 1.2718(4) -0.5408(3) 0.4477(2) 0.0918(13) Uani 1 1 d . . .
H52 H 1.2147 -0.5396 0.4902 0.110 Uiso 1 1 calc R . .
C53 C 1.2463(3) -0.4645(3) 0.3854(2) 0.0627(8) Uani 1 1 d . . .
C54 C 1.3332(3) -0.4697(2) 0.3222(2) 0.0606(8) Uani 1 1 d . . .
H54 H 1.3175 -0.4197 0.2797 0.073 Uiso 1 1 calc R . .
C55 C 1.1305(3) -0.3806(3) 0.3865(2) 0.0660(9) Uani 1 1 d . . .
C56 C 1.0419(4) -0.3604(3) 0.4523(3) 0.0814(11) Uani 1 1 d . . .
H56 H 1.0452 -0.4000 0.5012 0.098 Uiso 1 1 calc R . .
C57 C 0.9487(4) -0.2715(4) 0.4317(4) 0.1057(16) Uani 1 1 d . . .
H57 H 0.8794 -0.2417 0.4644 0.127 Uiso 1 1 calc R . .
C58 C 0.9777(4) -0.2342(4) 0.3524(3) 0.1004(15) Uani 1 1 d . . .
H58 H 0.9304 -0.1762 0.3237 0.121 Uiso 1 1 calc R . .
C59 C 1.0918(4) -0.3010(3) 0.3245(2) 0.0795(11) Uani 1 1 d . . .
H59 H 1.1335 -0.2940 0.2749 0.095 Uiso 1 1 calc R . .
C60 C 1.2661(4) -0.2573(4) 0.4651(3) 0.0928(13) Uani 1 1 d . . .
H60 H 1.3385 -0.3102 0.4586 0.111 Uiso 1 1 calc R . .
C61 C 1.1832(6) -0.2429(5) 0.5349(3) 0.1109(18) Uani 1 1 d . . .
H61 H 1.1911 -0.2852 0.5826 0.133 Uiso 1 1 calc R . .
C62 C 1.0882(6) -0.1541(5) 0.5188(4) 0.1192(19) Uani 1 1 d . . .
H62 H 1.0215 -0.1267 0.5544 0.143 Uiso 1 1 calc R . .
C63 C 1.1086(6) -0.1129(4) 0.4411(4) 0.1120(17) Uani 1 1 d . . .
H63 H 1.0586 -0.0536 0.4156 0.134 Uiso 1 1 calc R . .
C64 C 1.2179(5) -0.1769(4) 0.4084(3) 0.0980(14) Uani 1 1 d . . .
H64 H 1.2531 -0.1673 0.3568 0.118 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C30 2.007(5) . ?
Fe1 C29 2.008(5) . ?
Fe1 C24 2.018(3) . ?
Fe1 C28 2.020(5) . ?
Fe1 C31 2.025(4) . ?
Fe1 C25 2.026(4) . ?
Fe1 C27 2.028(3) . ?
Fe1 C23 2.032(3) . ?
Fe1 C26 2.043(3) . ?
Fe1 C32 2.047(4) . ?
Fe2 C64 2.014(5) . ?
Fe2 C59 2.019(4) . ?
Fe2 C62 2.019(5) . ?
Fe2 C56 2.022(4) . ?
Fe2 C61 2.025(4) . ?
Fe2 C63 2.024(5) . ?
Fe2 C55 2.028(3) . ?
Fe2 C57 2.031(5) . ?
Fe2 C60 2.033(5) . ?
Fe2 C58 2.036(4) . ?
S1 C8 1.768(4) . ?
S1 C17 1.780(4) . ?
S2 C38 1.758(3) . ?
S2 C49 1.770(4) . ?
O1 C1 1.217(5) . ?
O2 C2 1.214(4) . ?
O3 C33 1.220(4) . ?
O4 C34 1.209(4) . ?
N1 C2 1.384(5) . ?
N1 C1 1.393(5) . ?
N1 C13 1.466(5) . ?
N2 C33 1.389(4) . ?
N2 C34 1.397(5) . ?
N2 C45 1.477(5) . ?
C1 C11 1.471(5) . ?
C2 C3 1.473(5) . ?
C3 C4 1.366(5) . ?
C3 C12 1.412(5) . ?
C4 C5 1.390(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.416(5) . ?
C6 H6 0.9300 . ?
C7 C12 1.415(5) . ?
C7 C8 1.430(5) . ?
C8 C9 1.376(5) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.410(5) . ?
C13 C14 1.504(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.552(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.450(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.382(5) . ?
C17 C18 1.382(6) . ?
C18 C19 1.360(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.396(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.391(5) . ?
C21 C23 1.475(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.422(5) . ?
C23 C27 1.425(5) . ?
C24 C25 1.409(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.405(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.415(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.364(8) . ?
C28 C32 1.380(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.410(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.420(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.393(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C43 1.466(5) . ?
C34 C35 1.473(5) . ?
C35 C36 1.368(5) . ?
C35 C44 1.418(4) . ?
C36 C37 1.382(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.379(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.430(5) . ?
C39 C44 1.411(4) . ?
C39 C40 1.413(4) . ?
C40 C41 1.360(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.369(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.409(4) . ?
C45 C46 1.508(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.545(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.116(14) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C54 1.382(5) . ?
C49 C50 1.385(6) . ?
C50 C51 1.369(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.381(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.390(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.389(5) . ?
C53 C55 1.473(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.414(5) . ?
C55 C59 1.424(5) . ?
C56 C57 1.395(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.416(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.422(5) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C64 1.390(6) . ?
C60 C61 1.423(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.390(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.388(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.394(7) . ?
C63 H63 0.9300 . ?
C64 H64 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
C30 Fe1 C29 41.1(2) . . ?
C30 Fe1 C24 121.1(2) . . ?
C29 Fe1 C24 104.5(2) . . ?
C30 Fe1 C28 67.5(3) . . ?
C29 Fe1 C28 39.6(2) . . ?
C24 Fe1 C28 120.56(18) . . ?
C30 Fe1 C31 41.2(2) . . ?
C29 Fe1 C31 68.7(2) . . ?
C24 Fe1 C31 159.6(2) . . ?
C28 Fe1 C31 67.1(2) . . ?
C30 Fe1 C25 107.6(2) . . ?
C29 Fe1 C25 121.6(3) . . ?
C24 Fe1 C25 40.79(15) . . ?
C28 Fe1 C25 156.7(2) . . ?
C31 Fe1 C25 125.2(2) . . ?
C30 Fe1 C27 161.1(3) . . ?
C29 Fe1 C27 157.0(3) . . ?
C24 Fe1 C27 68.80(15) . . ?
C28 Fe1 C27 123.6(2) . . ?
C31 Fe1 C27 124.9(2) . . ?
C25 Fe1 C27 68.46(14) . . ?
C30 Fe1 C23 156.6(3) . . ?
C29 Fe1 C23 119.5(2) . . ?
C24 Fe1 C23 41.12(13) . . ?
C28 Fe1 C23 106.03(19) . . ?
C31 Fe1 C23 159.1(2) . . ?
C25 Fe1 C23 68.96(14) . . ?
C27 Fe1 C23 41.08(13) . . ?
C30 Fe1 C26 124.5(2) . . ?
C29 Fe1 C26 159.1(3) . . ?
C24 Fe1 C26 68.39(16) . . ?
C28 Fe1 C26 160.9(2) . . ?
C31 Fe1 C26 110.82(19) . . ?
C25 Fe1 C26 40.39(15) . . ?
C27 Fe1 C26 40.66(13) . . ?
C23 Fe1 C26 68.81(14) . . ?
C30 Fe1 C32 68.1(2) . . ?
C29 Fe1 C32 67.5(2) . . ?
C24 Fe1 C32 156.80(18) . . ?
C28 Fe1 C32 39.66(18) . . ?
C31 Fe1 C32 40.00(19) . . ?
C25 Fe1 C32 161.90(19) . . ?
C27 Fe1 C32 109.60(18) . . ?
C23 Fe1 C32 122.25(18) . . ?
C26 Fe1 C32 126.46(18) . . ?
C64 Fe2 C59 106.4(2) . . ?
C64 Fe2 C62 67.5(2) . . ?
C59 Fe2 C62 160.9(2) . . ?
C64 Fe2 C56 161.0(2) . . ?
C59 Fe2 C56 69.11(18) . . ?
C62 Fe2 C56 122.6(2) . . ?
C64 Fe2 C61 68.0(2) . . ?
C59 Fe2 C61 156.3(2) . . ?
C62 Fe2 C61 40.2(2) . . ?
C56 Fe2 C61 108.3(2) . . ?
C64 Fe2 C63 40.4(2) . . ?
C59 Fe2 C63 123.6(2) . . ?
C62 Fe2 C63 40.1(2) . . ?
C56 Fe2 C63 157.3(2) . . ?
C61 Fe2 C63 68.0(2) . . ?
C64 Fe2 C55 123.75(18) . . ?
C59 Fe2 C55 41.21(15) . . ?
C62 Fe2 C55 157.3(2) . . ?
C56 Fe2 C55 40.87(14) . . ?
C61 Fe2 C55 121.4(2) . . ?
C63 Fe2 C55 160.5(2) . . ?
C64 Fe2 C57 157.1(2) . . ?
C59 Fe2 C57 69.07(19) . . ?
C62 Fe2 C57 109.1(2) . . ?
C56 Fe2 C57 40.26(18) . . ?
C61 Fe2 C57 125.1(2) . . ?
C63 Fe2 C57 122.2(2) . . ?
C55 Fe2 C57 68.46(17) . . ?
C64 Fe2 C60 40.17(18) . . ?
C59 Fe2 C60 119.76(18) . . ?
C62 Fe2 C60 68.1(2) . . ?
C56 Fe2 C60 124.8(2) . . ?
C61 Fe2 C60 41.06(19) . . ?
C63 Fe2 C60 68.1(2) . . ?
C55 Fe2 C60 106.77(17) . . ?
C57 Fe2 C60 161.7(2) . . ?
C64 Fe2 C58 121.2(2) . . ?
C59 Fe2 C58 41.08(15) . . ?
C62 Fe2 C58 125.2(2) . . ?
C56 Fe2 C58 68.3(2) . . ?
C61 Fe2 C58 161.7(2) . . ?
C63 Fe2 C58 107.8(2) . . ?
C55 Fe2 C58 68.69(17) . . ?
C57 Fe2 C58 40.7(2) . . ?
C60 Fe2 C58 155.7(2) . . ?
C8 S1 C17 105.0(2) . . ?
C38 S2 C49 103.39(17) . . ?
C2 N1 C1 124.7(3) . . ?
C2 N1 C13 117.8(3) . . ?
C1 N1 C13 117.5(3) . . ?
C33 N2 C34 124.8(3) . . ?
C33 N2 C45 117.6(3) . . ?
C34 N2 C45 117.6(3) . . ?
O1 C1 N1 119.4(4) . . ?
O1 C1 C11 123.7(4) . . ?
N1 C1 C11 116.9(3) . . ?
O2 C2 N1 120.7(4) . . ?
O2 C2 C3 121.7(4) . . ?
N1 C2 C3 117.6(3) . . ?
C4 C3 C12 119.9(4) . . ?
C4 C3 C2 119.9(4) . . ?
C12 C3 C2 120.2(3) . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C12 C7 C6 118.3(4) . . ?
C12 C7 C8 118.1(3) . . ?
C6 C7 C8 123.6(4) . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 S1 123.2(3) . . ?
C7 C8 S1 116.5(3) . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 C1 119.6(4) . . ?
C12 C11 C1 120.8(3) . . ?
C11 C12 C3 119.7(3) . . ?
C11 C12 C7 120.4(3) . . ?
C3 C12 C7 119.9(3) . . ?
N1 C13 C14 113.6(3) . . ?
N1 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 110.1(4) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 113.6(5) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.9(4) . . ?
C22 C17 S1 118.1(3) . . ?
C18 C17 S1 121.8(4) . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 117.7(4) . . ?
C22 C21 C23 120.8(3) . . ?
C20 C21 C23 121.5(4) . . ?
C17 C22 C21 121.4(4) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C27 106.8(3) . . ?
C24 C23 C21 126.7(3) . . ?
C27 C23 C21 126.4(3) . . ?
C24 C23 Fe1 68.9(2) . . ?
C27 C23 Fe1 69.33(19) . . ?
C21 C23 Fe1 125.3(2) . . ?
C25 C24 C23 108.4(3) . . ?
C25 C24 Fe1 69.9(2) . . ?
C23 C24 Fe1 69.96(19) . . ?
C25 C24 H24 125.8 . . ?
C23 C24 H24 125.8 . . ?
Fe1 C24 H24 125.9 . . ?
C26 C25 C24 108.4(3) . . ?
C26 C25 Fe1 70.5(2) . . ?
C24 C25 Fe1 69.3(2) . . ?
C26 C25 H25 125.8 . . ?
C24 C25 H25 125.8 . . ?
Fe1 C25 H25 126.0 . . ?
C25 C26 C27 108.0(3) . . ?
C25 C26 Fe1 69.1(2) . . ?
C27 C26 Fe1 69.12(19) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Fe1 C26 H26 127.3 . . ?
C26 C27 C23 108.4(3) . . ?
C26 C27 Fe1 70.22(19) . . ?
C23 C27 Fe1 69.59(19) . . ?
C26 C27 H27 125.8 . . ?
C23 C27 H27 125.8 . . ?
Fe1 C27 H27 126.0 . . ?
C29 C28 C32 110.4(6) . . ?
C29 C28 Fe1 69.7(3) . . ?
C32 C28 Fe1 71.2(3) . . ?
C29 C28 H28 124.8 . . ?
C32 C28 H28 124.8 . . ?
Fe1 C28 H28 125.9 . . ?
C28 C29 C30 107.5(6) . . ?
C28 C29 Fe1 70.7(3) . . ?
C30 C29 Fe1 69.4(3) . . ?
C28 C29 H29 126.3 . . ?
C30 C29 H29 126.3 . . ?
Fe1 C29 H29 125.2 . . ?
C29 C30 C31 107.0(5) . . ?
C29 C30 Fe1 69.5(3) . . ?
C31 C30 Fe1 70.0(3) . . ?
C29 C30 H30 126.5 . . ?
C31 C30 H30 126.5 . . ?
Fe1 C30 H30 125.6 . . ?
C32 C31 C30 107.6(5) . . ?
C32 C31 Fe1 70.9(3) . . ?
C30 C31 Fe1 68.7(3) . . ?
C32 C31 H31 126.2 . . ?
C30 C31 H31 126.2 . . ?
Fe1 C31 H31 125.8 . . ?
C28 C32 C31 107.5(5) . . ?
C28 C32 Fe1 69.1(3) . . ?
C31 C32 Fe1 69.1(2) . . ?
C28 C32 H32 126.3 . . ?
C31 C32 H32 126.3 . . ?
Fe1 C32 H32 127.1 . . ?
O3 C33 N2 120.3(3) . . ?
O3 C33 C43 122.6(3) . . ?
N2 C33 C43 117.1(3) . . ?
O4 C34 N2 120.6(3) . . ?
O4 C34 C35 122.1(4) . . ?
N2 C34 C35 117.3(3) . . ?
C36 C35 C44 119.7(3) . . ?
C36 C35 C34 120.5(3) . . ?
C44 C35 C34 119.8(3) . . ?
C35 C36 C37 121.3(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 S2 123.7(3) . . ?
C39 C38 S2 116.5(3) . . ?
C44 C39 C40 118.1(3) . . ?
C44 C39 C38 118.6(3) . . ?
C40 C39 C38 123.3(3) . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 120.9(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 C33 119.4(3) . . ?
C44 C43 C33 120.8(3) . . ?
C43 C44 C39 120.1(3) . . ?
C43 C44 C35 120.1(3) . . ?
C39 C44 C35 119.8(3) . . ?
N2 C45 C46 110.8(3) . . ?
N2 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 C47 111.4(5) . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C47 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C46 119.0(14) . . ?
C48 C47 H47A 107.6 . . ?
C46 C47 H47A 107.6 . . ?
C48 C47 H47B 107.6 . . ?
C46 C47 H47B 107.6 . . ?
H47A C47 H47B 107.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 119.8(4) . . ?
C54 C49 S2 119.7(3) . . ?
C50 C49 S2 120.6(3) . . ?
C51 C50 C49 119.3(4) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 121.2(4) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C53 120.3(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 118.1(3) . . ?
C54 C53 C55 121.0(3) . . ?
C52 C53 C55 120.9(3) . . ?
C49 C54 C53 121.3(3) . . ?
C49 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C59 107.7(3) . . ?
C56 C55 C53 126.0(4) . . ?
C59 C55 C53 126.1(3) . . ?
C56 C55 Fe2 69.3(2) . . ?
C59 C55 Fe2 69.0(2) . . ?
C53 C55 Fe2 123.4(3) . . ?
C57 C56 C55 108.7(4) . . ?
C57 C56 Fe2 70.2(3) . . ?
C55 C56 Fe2 69.8(2) . . ?
C57 C56 H56 125.6 . . ?
C55 C56 H56 125.6 . . ?
Fe2 C56 H56 125.9 . . ?
C56 C57 C58 108.2(4) . . ?
C56 C57 Fe2 69.5(2) . . ?
C58 C57 Fe2 69.8(3) . . ?
C56 C57 H57 125.9 . . ?
C58 C57 H57 125.9 . . ?
Fe2 C57 H57 126.4 . . ?
C57 C58 C59 108.0(4) . . ?
C57 C58 Fe2 69.4(3) . . ?
C59 C58 Fe2 68.8(2) . . ?
C57 C58 H58 126.0 . . ?
C59 C58 H58 126.0 . . ?
Fe2 C58 H58 127.3 . . ?
C58 C59 C55 107.3(4) . . ?
C58 C59 Fe2 70.1(2) . . ?
C55 C59 Fe2 69.8(2) . . ?
C58 C59 H59 126.3 . . ?
C55 C59 H59 126.3 . . ?
Fe2 C59 H59 125.4 . . ?
C64 C60 C61 106.7(5) . . ?
C64 C60 Fe2 69.2(3) . . ?
C61 C60 Fe2 69.1(3) . . ?
C64 C60 H60 126.6 . . ?
C61 C60 H60 126.6 . . ?
Fe2 C60 H60 126.6 . . ?
C62 C61 C60 107.5(5) . . ?
C62 C61 Fe2 69.7(3) . . ?
C60 C61 Fe2 69.8(3) . . ?
C62 C61 H61 126.3 . . ?
C60 C61 H61 126.3 . . ?
Fe2 C61 H61 125.8 . . ?
C63 C62 C61 109.1(5) . . ?
C63 C62 Fe2 70.1(3) . . ?
C61 C62 Fe2 70.1(3) . . ?
C63 C62 H62 125.4 . . ?
C61 C62 H62 125.4 . . ?
Fe2 C62 H62 125.9 . . ?
C62 C63 C64 107.3(5) . . ?
C62 C63 Fe2 69.7(3) . . ?
C64 C63 Fe2 69.4(3) . . ?
C62 C63 H63 126.4 . . ?
C64 C63 H63 126.4 . . ?
Fe2 C63 H63 126.1 . . ?
C60 C64 C63 109.4(5) . . ?
C60 C64 Fe2 70.7(3) . . ?
C63 C64 Fe2 70.2(3) . . ?
C60 C64 H64 125.3 . . ?
C63 C64 H64 125.3 . . ?
Fe2 C64 H64 125.4 . . ?

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
C2 N1 C1 O1 178.2(4) . . . . ?
C13 N1 C1 O1 -0.4(5) . . . . ?
C2 N1 C1 C11 -1.9(5) . . . . ?
C13 N1 C1 C11 179.5(3) . . . . ?
C1 N1 C2 O2 -177.4(3) . . . . ?
C13 N1 C2 O2 1.2(5) . . . . ?
C1 N1 C2 C3 1.6(5) . . . . ?
C13 N1 C2 C3 -179.8(3) . . . . ?
O2 C2 C3 C4 -2.4(5) . . . . ?
N1 C2 C3 C4 178.6(3) . . . . ?
O2 C2 C3 C12 178.0(3) . . . . ?
N1 C2 C3 C12 -1.0(5) . . . . ?
C12 C3 C4 C5 -0.5(5) . . . . ?
C2 C3 C4 C5 179.9(3) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C7 0.6(6) . . . . ?
C5 C6 C7 C12 0.0(5) . . . . ?
C5 C6 C7 C8 178.8(3) . . . . ?
C12 C7 C8 C9 1.5(5) . . . . ?
C6 C7 C8 C9 -177.3(3) . . . . ?
C12 C7 C8 S1 -177.6(2) . . . . ?
C6 C7 C8 S1 3.6(5) . . . . ?
C17 S1 C8 C9 9.8(4) . . . . ?
C17 S1 C8 C7 -171.1(3) . . . . ?
C7 C8 C9 C10 -1.8(6) . . . . ?
S1 C8 C9 C10 177.2(3) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C9 C10 C11 C12 1.4(6) . . . . ?
C9 C10 C11 C1 -179.3(4) . . . . ?
O1 C1 C11 C10 2.2(6) . . . . ?
N1 C1 C11 C10 -177.7(3) . . . . ?
O1 C1 C11 C12 -178.5(4) . . . . ?
N1 C1 C11 C12 1.6(5) . . . . ?
C10 C11 C12 C3 178.2(3) . . . . ?
C1 C11 C12 C3 -1.1(5) . . . . ?
C10 C11 C12 C7 -1.6(5) . . . . ?
C1 C11 C12 C7 179.1(3) . . . . ?
C4 C3 C12 C11 -178.8(3) . . . . ?
C2 C3 C12 C11 0.8(5) . . . . ?
C4 C3 C12 C7 1.0(5) . . . . ?
C2 C3 C12 C7 -179.4(3) . . . . ?
C6 C7 C12 C11 179.1(3) . . . . ?
C8 C7 C12 C11 0.2(5) . . . . ?
C6 C7 C12 C3 -0.8(5) . . . . ?
C8 C7 C12 C3 -179.6(3) . . . . ?
C2 N1 C13 C14 94.8(4) . . . . ?
C1 N1 C13 C14 -86.5(5) . . . . ?
N1 C13 C14 C15 175.3(4) . . . . ?
C13 C14 C15 C16 -175.4(5) . . . . ?
C8 S1 C17 C22 106.7(3) . . . . ?
C8 S1 C17 C18 -78.0(4) . . . . ?
C22 C17 C18 C19 -0.4(8) . . . . ?
S1 C17 C18 C19 -175.7(4) . . . . ?
C17 C18 C19 C20 1.0(9) . . . . ?
C18 C19 C20 C21 -0.7(8) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C19 C20 C21 C23 -179.7(4) . . . . ?
C18 C17 C22 C21 -0.4(6) . . . . ?
S1 C17 C22 C21 175.0(3) . . . . ?
C20 C21 C22 C17 0.7(5) . . . . ?
C23 C21 C22 C17 -179.7(3) . . . . ?
C22 C21 C23 C24 -179.4(3) . . . . ?
C20 C21 C23 C24 0.1(6) . . . . ?
C22 C21 C23 C27 -1.5(5) . . . . ?
C20 C21 C23 C27 178.0(4) . . . . ?
C22 C21 C23 Fe1 -90.7(4) . . . . ?
C20 C21 C23 Fe1 88.9(4) . . . . ?
C30 Fe1 C23 C24 48.2(6) . . . . ?
C29 Fe1 C23 C24 77.8(3) . . . . ?
C28 Fe1 C23 C24 118.4(3) . . . . ?
C31 Fe1 C23 C24 -174.0(5) . . . . ?
C25 Fe1 C23 C24 -37.5(2) . . . . ?
C27 Fe1 C23 C24 -118.5(3) . . . . ?
C26 Fe1 C23 C24 -81.0(2) . . . . ?
C32 Fe1 C23 C24 158.4(2) . . . . ?
C30 Fe1 C23 C27 166.7(5) . . . . ?
C29 Fe1 C23 C27 -163.8(3) . . . . ?
C24 Fe1 C23 C27 118.5(3) . . . . ?
C28 Fe1 C23 C27 -123.1(3) . . . . ?
C31 Fe1 C23 C27 -55.5(6) . . . . ?
C25 Fe1 C23 C27 80.9(2) . . . . ?
C26 Fe1 C23 C27 37.5(2) . . . . ?
C32 Fe1 C23 C27 -83.1(3) . . . . ?
C30 Fe1 C23 C21 -72.6(6) . . . . ?
C29 Fe1 C23 C21 -43.1(4) . . . . ?
C24 Fe1 C23 C21 -120.8(4) . . . . ?
C28 Fe1 C23 C21 -2.4(4) . . . . ?
C31 Fe1 C23 C21 65.1(6) . . . . ?
C25 Fe1 C23 C21 -158.4(3) . . . . ?
C27 Fe1 C23 C21 120.7(4) . . . . ?
C26 Fe1 C23 C21 158.2(3) . . . . ?
C32 Fe1 C23 C21 37.6(4) . . . . ?
C27 C23 C24 C25 0.3(4) . . . . ?
C21 C23 C24 C25 178.5(3) . . . . ?
Fe1 C23 C24 C25 59.5(3) . . . . ?
C27 C23 C24 Fe1 -59.2(2) . . . . ?
C21 C23 C24 Fe1 119.0(3) . . . . ?
C30 Fe1 C24 C25 80.8(4) . . . . ?
C29 Fe1 C24 C25 122.0(3) . . . . ?
C28 Fe1 C24 C25 161.4(3) . . . . ?
C31 Fe1 C24 C25 54.4(6) . . . . ?
C27 Fe1 C24 C25 -81.2(2) . . . . ?
C23 Fe1 C24 C25 -119.5(3) . . . . ?
C26 Fe1 C24 C25 -37.4(2) . . . . ?
C32 Fe1 C24 C25 -171.7(4) . . . . ?
C30 Fe1 C24 C23 -159.7(3) . . . . ?
C29 Fe1 C24 C23 -118.6(3) . . . . ?
C28 Fe1 C24 C23 -79.1(3) . . . . ?
C31 Fe1 C24 C23 173.9(5) . . . . ?
C25 Fe1 C24 C23 119.5(3) . . . . ?
C27 Fe1 C24 C23 38.3(2) . . . . ?
C26 Fe1 C24 C23 82.1(2) . . . . ?
C32 Fe1 C24 C23 -52.2(5) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
Fe1 C24 C25 C26 59.8(3) . . . . ?
C23 C24 C25 Fe1 -59.6(2) . . . . ?
C30 Fe1 C25 C26 123.0(3) . . . . ?
C29 Fe1 C25 C26 165.8(3) . . . . ?
C24 Fe1 C25 C26 -119.5(3) . . . . ?
C28 Fe1 C25 C26 -163.3(5) . . . . ?
C31 Fe1 C25 C26 80.9(3) . . . . ?
C27 Fe1 C25 C26 -37.4(2) . . . . ?
C23 Fe1 C25 C26 -81.6(2) . . . . ?
C32 Fe1 C25 C26 49.9(7) . . . . ?
C30 Fe1 C25 C24 -117.6(3) . . . . ?
C29 Fe1 C25 C24 -74.7(4) . . . . ?
C28 Fe1 C25 C24 -43.8(6) . . . . ?
C31 Fe1 C25 C24 -159.7(3) . . . . ?
C27 Fe1 C25 C24 82.1(2) . . . . ?
C23 Fe1 C25 C24 37.8(2) . . . . ?
C26 Fe1 C25 C24 119.5(3) . . . . ?
C32 Fe1 C25 C24 169.4(5) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
Fe1 C25 C26 C27 58.4(3) . . . . ?
C24 C25 C26 Fe1 -59.1(3) . . . . ?
C30 Fe1 C26 C25 -76.0(4) . . . . ?
C29 Fe1 C26 C25 -35.7(7) . . . . ?
C24 Fe1 C26 C25 37.7(2) . . . . ?
C28 Fe1 C26 C25 159.6(5) . . . . ?
C31 Fe1 C26 C25 -120.4(3) . . . . ?
C27 Fe1 C26 C25 119.9(3) . . . . ?
C23 Fe1 C26 C25 82.0(2) . . . . ?
C32 Fe1 C26 C25 -162.8(3) . . . . ?
C30 Fe1 C26 C27 164.1(3) . . . . ?
C29 Fe1 C26 C27 -155.7(6) . . . . ?
C24 Fe1 C26 C27 -82.2(2) . . . . ?
C28 Fe1 C26 C27 39.7(6) . . . . ?
C31 Fe1 C26 C27 119.7(3) . . . . ?
C25 Fe1 C26 C27 -119.9(3) . . . . ?
C23 Fe1 C26 C27 -37.9(2) . . . . ?
C32 Fe1 C26 C27 77.3(3) . . . . ?
C25 C26 C27 C23 1.0(4) . . . . ?
Fe1 C26 C27 C23 59.3(2) . . . . ?
C25 C26 C27 Fe1 -58.4(3) . . . . ?
C24 C23 C27 C26 -0.8(4) . . . . ?
C21 C23 C27 C26 -179.0(3) . . . . ?
Fe1 C23 C27 C26 -59.7(2) . . . . ?
C24 C23 C27 Fe1 59.0(2) . . . . ?
C21 C23 C27 Fe1 -119.3(3) . . . . ?
C30 Fe1 C27 C26 -44.2(7) . . . . ?
C29 Fe1 C27 C26 157.9(6) . . . . ?
C24 Fe1 C27 C26 81.1(2) . . . . ?
C28 Fe1 C27 C26 -165.5(3) . . . . ?
C31 Fe1 C27 C26 -81.6(3) . . . . ?
C25 Fe1 C27 C26 37.1(2) . . . . ?
C23 Fe1 C27 C26 119.4(3) . . . . ?
C32 Fe1 C27 C26 -123.6(3) . . . . ?
C30 Fe1 C27 C23 -163.6(6) . . . . ?
C29 Fe1 C27 C23 38.5(6) . . . . ?
C24 Fe1 C27 C23 -38.3(2) . . . . ?
C28 Fe1 C27 C23 75.1(3) . . . . ?
C31 Fe1 C27 C23 159.0(3) . . . . ?
C25 Fe1 C27 C23 -82.3(2) . . . . ?
C26 Fe1 C27 C23 -119.4(3) . . . . ?
C32 Fe1 C27 C23 117.0(2) . . . . ?
C30 Fe1 C28 C29 38.9(4) . . . . ?
C24 Fe1 C28 C29 -75.0(4) . . . . ?
C31 Fe1 C28 C29 83.8(4) . . . . ?
C25 Fe1 C28 C29 -43.3(7) . . . . ?
C27 Fe1 C28 C29 -158.6(4) . . . . ?
C23 Fe1 C28 C29 -117.2(4) . . . . ?
C26 Fe1 C28 C29 171.5(5) . . . . ?
C32 Fe1 C28 C29 121.2(5) . . . . ?
C30 Fe1 C28 C32 -82.3(4) . . . . ?
C29 Fe1 C28 C32 -121.2(5) . . . . ?
C24 Fe1 C28 C32 163.8(3) . . . . ?
C31 Fe1 C28 C32 -37.5(3) . . . . ?
C25 Fe1 C28 C32 -164.5(4) . . . . ?
C27 Fe1 C28 C32 80.2(4) . . . . ?
C23 Fe1 C28 C32 121.6(3) . . . . ?
C26 Fe1 C28 C32 50.2(7) . . . . ?
C32 C28 C29 C30 -0.2(6) . . . . ?
Fe1 C28 C29 C30 -59.9(4) . . . . ?
C32 C28 C29 Fe1 59.8(3) . . . . ?
C30 Fe1 C29 C28 -118.1(6) . . . . ?
C24 Fe1 C29 C28 120.8(3) . . . . ?
C31 Fe1 C29 C28 -79.4(4) . . . . ?
C25 Fe1 C29 C28 161.4(3) . . . . ?
C27 Fe1 C29 C28 51.2(7) . . . . ?
C23 Fe1 C29 C28 79.2(4) . . . . ?
C26 Fe1 C29 C28 -172.2(5) . . . . ?
C32 Fe1 C29 C28 -36.2(3) . . . . ?
C24 Fe1 C29 C30 -121.1(4) . . . . ?
C28 Fe1 C29 C30 118.1(6) . . . . ?
C31 Fe1 C29 C30 38.7(4) . . . . ?
C25 Fe1 C29 C30 -80.5(4) . . . . ?
C27 Fe1 C29 C30 169.3(4) . . . . ?
C23 Fe1 C29 C30 -162.7(3) . . . . ?
C26 Fe1 C29 C30 -54.1(8) . . . . ?
C32 Fe1 C29 C30 81.9(4) . . . . ?
C28 C29 C30 C31 0.5(6) . . . . ?
Fe1 C29 C30 C31 -60.3(3) . . . . ?
C28 C29 C30 Fe1 60.8(4) . . . . ?
C24 Fe1 C30 C29 75.6(4) . . . . ?
C28 Fe1 C30 C29 -37.5(4) . . . . ?
C31 Fe1 C30 C29 -118.0(5) . . . . ?
C25 Fe1 C30 C29 118.2(4) . . . . ?
C27 Fe1 C30 C29 -167.0(5) . . . . ?
C23 Fe1 C30 C29 40.7(7) . . . . ?
C26 Fe1 C30 C29 159.5(4) . . . . ?
C32 Fe1 C30 C29 -80.5(4) . . . . ?
C29 Fe1 C30 C31 118.0(5) . . . . ?
C24 Fe1 C30 C31 -166.4(3) . . . . ?
C28 Fe1 C30 C31 80.5(3) . . . . ?
C25 Fe1 C30 C31 -123.8(3) . . . . ?
C27 Fe1 C30 C31 -49.1(8) . . . . ?
C23 Fe1 C30 C31 158.6(4) . . . . ?
C26 Fe1 C30 C31 -82.6(4) . . . . ?
C32 Fe1 C30 C31 37.5(3) . . . . ?
C29 C30 C31 C32 -0.6(5) . . . . ?
Fe1 C30 C31 C32 -60.5(3) . . . . ?
C29 C30 C31 Fe1 59.9(3) . . . . ?
C30 Fe1 C31 C32 118.6(5) . . . . ?
C29 Fe1 C31 C32 80.0(4) . . . . ?
C24 Fe1 C31 C32 153.8(5) . . . . ?
C28 Fe1 C31 C32 37.2(3) . . . . ?
C25 Fe1 C31 C32 -165.6(3) . . . . ?
C27 Fe1 C31 C32 -78.8(3) . . . . ?
C23 Fe1 C31 C32 -37.5(7) . . . . ?
C26 Fe1 C31 C32 -122.4(3) . . . . ?
C29 Fe1 C31 C30 -38.6(4) . . . . ?
C24 Fe1 C31 C30 35.2(7) . . . . ?
C28 Fe1 C31 C30 -81.4(4) . . . . ?
C25 Fe1 C31 C30 75.8(4) . . . . ?
C27 Fe1 C31 C30 162.6(3) . . . . ?
C23 Fe1 C31 C30 -156.0(5) . . . . ?
C26 Fe1 C31 C30 119.0(4) . . . . ?
C32 Fe1 C31 C30 -118.6(5) . . . . ?
C29 C28 C32 C31 -0.2(6) . . . . ?
Fe1 C28 C32 C31 58.7(3) . . . . ?
C29 C28 C32 Fe1 -58.9(4) . . . . ?
C30 C31 C32 C28 0.5(5) . . . . ?
Fe1 C31 C32 C28 -58.7(3) . . . . ?
C30 C31 C32 Fe1 59.1(3) . . . . ?
C30 Fe1 C32 C28 80.7(4) . . . . ?
C29 Fe1 C32 C28 36.1(4) . . . . ?
C24 Fe1 C32 C28 -37.7(6) . . . . ?
C31 Fe1 C32 C28 119.3(5) . . . . ?
C25 Fe1 C32 C28 160.1(5) . . . . ?
C27 Fe1 C32 C28 -119.4(4) . . . . ?
C23 Fe1 C32 C28 -75.6(4) . . . . ?
C26 Fe1 C32 C28 -161.8(3) . . . . ?
C30 Fe1 C32 C31 -38.6(3) . . . . ?
C29 Fe1 C32 C31 -83.2(4) . . . . ?
C24 Fe1 C32 C31 -157.0(4) . . . . ?
C28 Fe1 C32 C31 -119.3(5) . . . . ?
C25 Fe1 C32 C31 40.8(7) . . . . ?
C27 Fe1 C32 C31 121.3(3) . . . . ?
C23 Fe1 C32 C31 165.1(3) . . . . ?
C26 Fe1 C32 C31 78.9(4) . . . . ?
C34 N2 C33 O3 -179.4(3) . . . . ?
C45 N2 C33 O3 -2.1(5) . . . . ?
C34 N2 C33 C43 0.4(5) . . . . ?
C45 N2 C33 C43 177.7(3) . . . . ?
C33 N2 C34 O4 176.0(4) . . . . ?
C45 N2 C34 O4 -1.3(5) . . . . ?
C33 N2 C34 C35 -3.8(5) . . . . ?
C45 N2 C34 C35 178.9(3) . . . . ?
O4 C34 C35 C36 3.3(6) . . . . ?
N2 C34 C35 C36 -176.9(3) . . . . ?
O4 C34 C35 C44 -175.4(4) . . . . ?
N2 C34 C35 C44 4.4(5) . . . . ?
C44 C35 C36 C37 -0.2(5) . . . . ?
C34 C35 C36 C37 -178.8(3) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C36 C37 C38 C39 1.2(5) . . . . ?
C36 C37 C38 S2 -177.6(3) . . . . ?
C49 S2 C38 C37 -10.2(3) . . . . ?
C49 S2 C38 C39 170.9(3) . . . . ?
C37 C38 C39 C44 -1.8(5) . . . . ?
S2 C38 C39 C44 177.1(2) . . . . ?
C37 C38 C39 C40 178.4(3) . . . . ?
S2 C38 C39 C40 -2.7(4) . . . . ?
C44 C39 C40 C41 0.3(5) . . . . ?
C38 C39 C40 C41 -179.9(3) . . . . ?
C39 C40 C41 C42 -1.8(6) . . . . ?
C40 C41 C42 C43 1.8(6) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C41 C42 C43 C33 -179.8(3) . . . . ?
O3 C33 C43 C42 1.8(5) . . . . ?
N2 C33 C43 C42 -178.0(3) . . . . ?
O3 C33 C43 C44 -177.8(3) . . . . ?
N2 C33 C43 C44 2.5(4) . . . . ?
C42 C43 C44 C39 -1.3(5) . . . . ?
C33 C43 C44 C39 178.3(3) . . . . ?
C42 C43 C44 C35 178.8(3) . . . . ?
C33 C43 C44 C35 -1.7(4) . . . . ?
C40 C39 C44 C43 1.2(4) . . . . ?
C38 C39 C44 C43 -178.5(3) . . . . ?
C40 C39 C44 C35 -178.8(3) . . . . ?
C38 C39 C44 C35 1.5(4) . . . . ?
C36 C35 C44 C43 179.5(3) . . . . ?
C34 C35 C44 C43 -1.8(5) . . . . ?
C36 C35 C44 C39 -0.5(5) . . . . ?
C34 C35 C44 C39 178.2(3) . . . . ?
C33 N2 C45 C46 -88.3(5) . . . . ?
C34 N2 C45 C46 89.2(5) . . . . ?
N2 C45 C46 C47 -177.5(6) . . . . ?
C45 C46 C47 C48 -96.0(16) . . . . ?
C38 S2 C49 C54 -88.4(3) . . . . ?
C38 S2 C49 C50 93.7(4) . . . . ?
C54 C49 C50 C51 0.9(7) . . . . ?
S2 C49 C50 C51 178.8(4) . . . . ?
C49 C50 C51 C52 -0.5(9) . . . . ?
C50 C51 C52 C53 -0.4(8) . . . . ?
C51 C52 C53 C54 1.0(7) . . . . ?
C51 C52 C53 C55 -178.9(4) . . . . ?
C50 C49 C54 C53 -0.3(6) . . . . ?
S2 C49 C54 C53 -178.3(3) . . . . ?
C52 C53 C54 C49 -0.6(5) . . . . ?
C55 C53 C54 C49 179.3(3) . . . . ?
C54 C53 C55 C56 -171.2(3) . . . . ?
C52 C53 C55 C56 8.7(6) . . . . ?
C54 C53 C55 C59 3.4(6) . . . . ?
C52 C53 C55 C59 -176.7(4) . . . . ?
C54 C53 C55 Fe2 -83.7(4) . . . . ?
C52 C53 C55 Fe2 96.2(4) . . . . ?
C64 Fe2 C55 C56 164.9(3) . . . . ?
C59 Fe2 C55 C56 -119.5(3) . . . . ?
C62 Fe2 C55 C56 51.1(6) . . . . ?
C61 Fe2 C55 C56 81.8(3) . . . . ?
C63 Fe2 C55 C56 -164.2(6) . . . . ?
C57 Fe2 C55 C56 -37.1(3) . . . . ?
C60 Fe2 C55 C56 124.2(3) . . . . ?
C58 Fe2 C55 C56 -81.0(3) . . . . ?
C64 Fe2 C55 C59 -75.6(3) . . . . ?
C62 Fe2 C55 C59 170.6(5) . . . . ?
C56 Fe2 C55 C59 119.5(3) . . . . ?
C61 Fe2 C55 C59 -158.7(3) . . . . ?
C63 Fe2 C55 C59 -44.7(7) . . . . ?
C57 Fe2 C55 C59 82.4(3) . . . . ?
C60 Fe2 C55 C59 -116.3(3) . . . . ?
C58 Fe2 C55 C59 38.5(3) . . . . ?
C64 Fe2 C55 C53 44.6(4) . . . . ?
C59 Fe2 C55 C53 120.2(4) . . . . ?
C62 Fe2 C55 C53 -69.2(6) . . . . ?
C56 Fe2 C55 C53 -120.3(4) . . . . ?
C61 Fe2 C55 C53 -38.5(4) . . . . ?
C63 Fe2 C55 C53 75.5(7) . . . . ?
C57 Fe2 C55 C53 -157.4(4) . . . . ?
C60 Fe2 C55 C53 3.9(4) . . . . ?
C58 Fe2 C55 C53 158.7(4) . . . . ?
C59 C55 C56 C57 1.1(5) . . . . ?
C53 C55 C56 C57 176.5(4) . . . . ?
Fe2 C55 C56 C57 59.6(3) . . . . ?
C59 C55 C56 Fe2 -58.6(3) . . . . ?
C53 C55 C56 Fe2 116.9(4) . . . . ?
C64 Fe2 C56 C57 -161.5(5) . . . . ?
C59 Fe2 C56 C57 -81.9(3) . . . . ?
C62 Fe2 C56 C57 81.2(4) . . . . ?
C61 Fe2 C56 C57 123.1(3) . . . . ?
C63 Fe2 C56 C57 46.6(7) . . . . ?
C55 Fe2 C56 C57 -119.7(4) . . . . ?
C60 Fe2 C56 C57 165.7(3) . . . . ?
C58 Fe2 C56 C57 -37.7(3) . . . . ?
C64 Fe2 C56 C55 -41.7(7) . . . . ?
C59 Fe2 C56 C55 37.9(2) . . . . ?
C62 Fe2 C56 C55 -159.1(3) . . . . ?
C61 Fe2 C56 C55 -117.1(3) . . . . ?
C63 Fe2 C56 C55 166.4(5) . . . . ?
C57 Fe2 C56 C55 119.7(4) . . . . ?
C60 Fe2 C56 C55 -74.6(3) . . . . ?
C58 Fe2 C56 C55 82.1(3) . . . . ?
C55 C56 C57 C58 -0.1(5) . . . . ?
Fe2 C56 C57 C58 59.3(3) . . . . ?
C55 C56 C57 Fe2 -59.4(3) . . . . ?
C64 Fe2 C57 C56 164.6(4) . . . . ?
C59 Fe2 C57 C56 82.0(3) . . . . ?
C62 Fe2 C57 C56 -118.2(3) . . . . ?
C61 Fe2 C57 C56 -76.3(4) . . . . ?
C63 Fe2 C57 C56 -160.7(3) . . . . ?
C55 Fe2 C57 C56 37.6(3) . . . . ?
C60 Fe2 C57 C56 -40.5(7) . . . . ?
C58 Fe2 C57 C56 119.6(4) . . . . ?
C64 Fe2 C57 C58 45.0(6) . . . . ?
C59 Fe2 C57 C58 -37.6(3) . . . . ?
C62 Fe2 C57 C58 122.2(3) . . . . ?
C56 Fe2 C57 C58 -119.6(4) . . . . ?
C61 Fe2 C57 C58 164.1(3) . . . . ?
C63 Fe2 C57 C58 79.7(3) . . . . ?
C55 Fe2 C57 C58 -81.9(3) . . . . ?
C60 Fe2 C57 C58 -160.0(5) . . . . ?
C56 C57 C58 C59 -0.9(6) . . . . ?
Fe2 C57 C58 C59 58.2(3) . . . . ?
C56 C57 C58 Fe2 -59.1(3) . . . . ?
C64 Fe2 C58 C57 -161.2(3) . . . . ?
C59 Fe2 C58 C57 119.9(4) . . . . ?
C62 Fe2 C58 C57 -78.2(4) . . . . ?
C56 Fe2 C58 C57 37.2(3) . . . . ?
C61 Fe2 C58 C57 -45.5(8) . . . . ?
C63 Fe2 C58 C57 -119.0(3) . . . . ?
C55 Fe2 C58 C57 81.3(3) . . . . ?
C60 Fe2 C58 C57 164.9(4) . . . . ?
C64 Fe2 C58 C59 78.9(4) . . . . ?
C62 Fe2 C58 C59 161.9(3) . . . . ?
C56 Fe2 C58 C59 -82.7(3) . . . . ?
C61 Fe2 C58 C59 -165.4(6) . . . . ?
C63 Fe2 C58 C59 121.1(3) . . . . ?
C55 Fe2 C58 C59 -38.6(3) . . . . ?
C57 Fe2 C58 C59 -119.9(4) . . . . ?
C60 Fe2 C58 C59 45.0(6) . . . . ?
C57 C58 C59 C55 1.5(5) . . . . ?
Fe2 C58 C59 C55 60.1(3) . . . . ?
C57 C58 C59 Fe2 -58.6(3) . . . . ?
C56 C55 C59 C58 -1.6(5) . . . . ?
C53 C55 C59 C58 -177.0(4) . . . . ?
Fe2 C55 C59 C58 -60.3(3) . . . . ?
C56 C55 C59 Fe2 58.7(3) . . . . ?
C53 C55 C59 Fe2 -116.7(4) . . . . ?
C64 Fe2 C59 C58 -119.0(3) . . . . ?
C62 Fe2 C59 C58 -50.8(8) . . . . ?
C56 Fe2 C59 C58 80.5(3) . . . . ?
C61 Fe2 C59 C58 168.6(5) . . . . ?
C63 Fe2 C59 C58 -78.3(4) . . . . ?
C55 Fe2 C59 C58 118.1(4) . . . . ?
C57 Fe2 C59 C58 37.3(3) . . . . ?
C60 Fe2 C59 C58 -160.5(3) . . . . ?
C64 Fe2 C59 C55 122.9(3) . . . . ?
C62 Fe2 C59 C55 -168.9(6) . . . . ?
C56 Fe2 C59 C55 -37.6(2) . . . . ?
C61 Fe2 C59 C55 50.6(6) . . . . ?
C63 Fe2 C59 C55 163.7(3) . . . . ?
C57 Fe2 C59 C55 -80.8(3) . . . . ?
C60 Fe2 C59 C55 81.5(3) . . . . ?
C58 Fe2 C59 C55 -118.1(4) . . . . ?
C59 Fe2 C60 C64 80.0(3) . . . . ?
C62 Fe2 C60 C64 -80.6(3) . . . . ?
C56 Fe2 C60 C64 164.1(3) . . . . ?
C61 Fe2 C60 C64 -118.3(4) . . . . ?
C63 Fe2 C60 C64 -37.2(3) . . . . ?
C55 Fe2 C60 C64 122.9(3) . . . . ?
C57 Fe2 C60 C64 -165.2(5) . . . . ?
C58 Fe2 C60 C64 47.6(6) . . . . ?
C64 Fe2 C60 C61 118.3(4) . . . . ?
C59 Fe2 C60 C61 -161.7(3) . . . . ?
C62 Fe2 C60 C61 37.7(3) . . . . ?
C56 Fe2 C60 C61 -77.6(3) . . . . ?
C63 Fe2 C60 C61 81.1(3) . . . . ?
C55 Fe2 C60 C61 -118.8(3) . . . . ?
C57 Fe2 C60 C61 -46.9(7) . . . . ?
C58 Fe2 C60 C61 166.0(4) . . . . ?
C64 C60 C61 C62 -0.5(5) . . . . ?
Fe2 C60 C61 C62 -59.8(4) . . . . ?
C64 C60 C61 Fe2 59.2(3) . . . . ?
C64 Fe2 C61 C62 80.7(4) . . . . ?
C59 Fe2 C61 C62 161.2(5) . . . . ?
C56 Fe2 C61 C62 -119.2(3) . . . . ?
C63 Fe2 C61 C62 37.0(3) . . . . ?
C55 Fe2 C61 C62 -162.2(3) . . . . ?
C57 Fe2 C61 C62 -77.8(4) . . . . ?
C60 Fe2 C61 C62 118.5(5) . . . . ?
C58 Fe2 C61 C62 -43.1(8) . . . . ?
C64 Fe2 C61 C60 -37.8(3) . . . . ?
C59 Fe2 C61 C60 42.7(6) . . . . ?
C62 Fe2 C61 C60 -118.5(5) . . . . ?
C56 Fe2 C61 C60 122.3(3) . . . . ?
C63 Fe2 C61 C60 -81.5(3) . . . . ?
C55 Fe2 C61 C60 79.3(3) . . . . ?
C57 Fe2 C61 C60 163.7(3) . . . . ?
C58 Fe2 C61 C60 -161.6(6) . . . . ?
C60 C61 C62 C63 0.4(6) . . . . ?
Fe2 C61 C62 C63 -59.5(4) . . . . ?
C60 C61 C62 Fe2 59.8(3) . . . . ?
C64 Fe2 C62 C63 38.1(4) . . . . ?
C59 Fe2 C62 C63 -36.6(9) . . . . ?
C56 Fe2 C62 C63 -160.2(3) . . . . ?
C61 Fe2 C62 C63 120.1(5) . . . . ?
C55 Fe2 C62 C63 162.6(4) . . . . ?
C57 Fe2 C62 C63 -117.7(4) . . . . ?
C60 Fe2 C62 C63 81.6(4) . . . . ?
C58 Fe2 C62 C63 -75.1(5) . . . . ?
C64 Fe2 C62 C61 -82.0(4) . . . . ?
C59 Fe2 C62 C61 -156.7(6) . . . . ?
C56 Fe2 C62 C61 79.7(4) . . . . ?
C63 Fe2 C62 C61 -120.1(5) . . . . ?
C55 Fe2 C62 C61 42.5(7) . . . . ?
C57 Fe2 C62 C61 122.2(4) . . . . ?
C60 Fe2 C62 C61 -38.5(3) . . . . ?
C58 Fe2 C62 C61 164.8(3) . . . . ?
C61 C62 C63 C64 -0.1(6) . . . . ?
Fe2 C62 C63 C64 -59.5(4) . . . . ?
C61 C62 C63 Fe2 59.4(4) . . . . ?
C64 Fe2 C63 C62 -118.5(5) . . . . ?
C59 Fe2 C63 C62 166.5(4) . . . . ?
C56 Fe2 C63 C62 47.8(8) . . . . ?
C61 Fe2 C63 C62 -37.0(4) . . . . ?
C55 Fe2 C63 C62 -159.8(5) . . . . ?
C57 Fe2 C63 C62 81.5(5) . . . . ?
C60 Fe2 C63 C62 -81.5(4) . . . . ?
C58 Fe2 C63 C62 124.0(4) . . . . ?
C59 Fe2 C63 C64 -75.1(4) . . . . ?
C62 Fe2 C63 C64 118.5(5) . . . . ?
C56 Fe2 C63 C64 166.3(5) . . . . ?
C61 Fe2 C63 C64 81.4(4) . . . . ?
C55 Fe2 C63 C64 -41.3(8) . . . . ?
C57 Fe2 C63 C64 -160.0(3) . . . . ?
C60 Fe2 C63 C64 37.0(3) . . . . ?
C58 Fe2 C63 C64 -117.6(3) . . . . ?
C61 C60 C64 C63 0.5(5) . . . . ?
Fe2 C60 C64 C63 59.7(4) . . . . ?
C61 C60 C64 Fe2 -59.2(3) . . . . ?
C62 C63 C64 C60 -0.3(6) . . . . ?
Fe2 C63 C64 C60 -60.0(3) . . . . ?
C62 C63 C64 Fe2 59.7(4) . . . . ?
C59 Fe2 C64 C60 -117.0(3) . . . . ?
C62 Fe2 C64 C60 82.2(3) . . . . ?
C56 Fe2 C64 C60 -43.7(7) . . . . ?
C61 Fe2 C64 C60 38.6(3) . . . . ?
C63 Fe2 C64 C60 120.0(5) . . . . ?
C55 Fe2 C64 C60 -75.3(3) . . . . ?
C57 Fe2 C64 C60 168.1(5) . . . . ?
C58 Fe2 C64 C60 -159.2(3) . . . . ?
C59 Fe2 C64 C63 123.0(3) . . . . ?
C62 Fe2 C64 C63 -37.8(4) . . . . ?
C56 Fe2 C64 C63 -163.8(5) . . . . ?
C61 Fe2 C64 C63 -81.5(4) . . . . ?
C55 Fe2 C64 C63 164.7(3) . . . . ?
C57 Fe2 C64 C63 48.1(6) . . . . ?
C60 Fe2 C64 C63 -120.0(5) . . . . ?
C58 Fe2 C64 C63 80.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        71.36
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.047
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1407605'
_audit_update_record             
;
2015-06-18 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H54 Fe2 N2 O6'
_chemical_formula_weight         1058.79

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'

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

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

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

_cell_length_a                   11.582(5)
_cell_length_b                   14.738(5)
_cell_length_c                   16.567(5)
_cell_angle_alpha                86.196(5)
_cell_angle_beta                 78.480(5)
_cell_angle_gamma                67.167(5)
_cell_volume                     2553.6(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7961
_cell_measurement_theta_min      4.5720
_cell_measurement_theta_max      71.1360

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.625
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_T_min  0.51780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;




_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            20933
#_diffrn_reflns_number             16753
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.499
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8966
_reflns_number_gt                7520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .


_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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     
;
w=1/[σ²(Fo²)+(0.0769P)²+2.9076P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0182(13)
_refine_ls_extinction_expression 
;
Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
;
_refine_ls_number_reflns         8966
_refine_ls_number_parameters     670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1718
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.08463(6) 0.75060(4) 0.91546(3) 0.0541(2) Uani 1 1 d . . . . .
Fe2 Fe -0.00986(5) 0.43256(4) 0.71685(3) 0.04654(18) Uani 1 1 d . . . . .
O1 O 0.5679(3) 0.4003(2) 0.75777(15) 0.0571(7) Uani 1 1 d . . . . .
O2 O 0.4068(3) 0.1855(3) 0.50577(19) 0.0750(9) Uani 1 1 d . . . . .
O3 O 0.6289(3) 0.3302(3) 0.32597(17) 0.0739(9) Uani 1 1 d . . . . .
O4 O 0.1876(3) -0.0129(2) 0.71384(18) 0.0653(8) Uani 1 1 d . . . . .
O5 O 0.1218(4) -0.1857(3) 0.3389(2) 0.0870(11) Uani 1 1 d . . . . .
O6 O 0.3530(8) 0.0036(5) 0.3265(3) 0.175(3) Uani 1 1 d . . . . .
N1 N 0.5227(3) 0.2541(2) 0.41577(18) 0.0458(7) Uani 1 1 d . . . . .
N2 N 0.2316(6) -0.0880(4) 0.3331(3) 0.1052(18) Uani 1 1 d . . . . .
C1 C 0.4710(4) 0.4287(3) 0.8283(2) 0.0550(10) Uani 1 1 d . . . . .
C2 C 0.4993(6) 0.3862(4) 0.9018(3) 0.0877(17) Uani 1 1 d . . . . .
H2 H 0.5812 0.3380 0.9054 0.105 Uiso 1 1 calc R U . . .
C3 C 0.4029(7) 0.4168(5) 0.9703(3) 0.124(3) Uani 1 1 d . . . . .
H3 H 0.4190 0.3893 1.0224 0.148 Uiso 1 1 calc R U . . .
C4 C 0.2843(6) 0.4860(4) 0.9649(3) 0.096(2) Uani 1 1 d . . . . .
H4 H 0.2197 0.5041 1.0131 0.115 Uiso 1 1 calc R U . . .
C5 C 0.2567(4) 0.5302(3) 0.8905(2) 0.0542(10) Uani 1 1 d . . . . .
C6 C 0.3547(4) 0.5000(3) 0.8216(2) 0.0479(9) Uani 1 1 d . . . . .
H6 H 0.3406 0.5290 0.7697 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5419(3) 0.3586(3) 0.6957(2) 0.0449(8) Uani 1 1 d . . . . .
C8 C 0.4721(4) 0.3005(3) 0.7094(2) 0.0513(9) Uani 1 1 d . . . . .
H8 H 0.4373 0.2891 0.7642 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4519(4) 0.2582(3) 0.6437(2) 0.0515(9) Uani 1 1 d . . . . .
H9 H 0.4050 0.2168 0.6541 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4988(3) 0.2757(2) 0.5639(2) 0.0406(7) Uani 1 1 d . . . . .
C11 C 0.4717(4) 0.2340(3) 0.4954(2) 0.0480(8) Uani 1 1 d . . . . .
C12 C 0.5913(4) 0.3139(3) 0.3972(2) 0.0488(9) Uani 1 1 d . . . . .
C13 C 0.6169(3) 0.3560(3) 0.4669(2) 0.0432(8) Uani 1 1 d . . . . .
C14 C 0.6839(4) 0.4158(3) 0.4520(2) 0.0580(10) Uani 1 1 d . . . . .
H14 H 0.7144 0.4295 0.3969 0.070 Uiso 1 1 calc R U . . .
C15 C 0.7080(4) 0.4574(4) 0.5177(3) 0.0626(11) Uani 1 1 d . . . . .
H15 H 0.7547 0.4989 0.5066 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6646(4) 0.4383(3) 0.5972(2) 0.0520(9) Uani 1 1 d . . . . .
H16 H 0.6824 0.4659 0.6412 0.062 Uiso 1 1 calc R U . . .
C17 C 0.5941(3) 0.3785(3) 0.6143(2) 0.0407(7) Uani 1 1 d . . . . .
C18 C 0.5703(3) 0.3357(2) 0.5486(2) 0.0376(7) Uani 1 1 d . . . . .
C19 C 0.4925(4) 0.2136(3) 0.3471(2) 0.0567(10) Uani 1 1 d . . . . .
H19A H 0.4899 0.1482 0.3623 0.068 Uiso 1 1 calc R U . . .
H19B H 0.5603 0.2049 0.2978 0.068 Uiso 1 1 calc R U . . .
C20 C 0.3653(5) 0.2816(4) 0.3271(3) 0.0826(15) Uani 1 1 d . . . . .
H20A H 0.3687 0.3468 0.3121 0.099 Uiso 1 1 calc R U . . .
H20B H 0.2983 0.2906 0.3770 0.099 Uiso 1 1 calc R U . . .
C21 C 0.3278(7) 0.2434(5) 0.2565(4) 0.107(2) Uani 1 1 d . . . . .
H21A H 0.3346 0.1750 0.2685 0.128 Uiso 1 1 calc R U . . .
H21B H 0.2374 0.2840 0.2544 0.128 Uiso 1 1 calc R U . . .
C22 C 0.4057(8) 0.2450(6) 0.1760(4) 0.132(3) Uani 1 1 d . . . . .
H22A H 0.3984 0.3127 0.1631 0.198 Uiso 1 1 calc R U . . .
H22B H 0.3761 0.2203 0.1340 0.198 Uiso 1 1 calc R U . . .
H22C H 0.4950 0.2031 0.1768 0.198 Uiso 1 1 calc R U . . .
C23 C 0.1322(4) 0.6082(3) 0.8843(2) 0.0501(9) Uani 1 1 d . . . . .
C24 C 0.1018(4) 0.6708(3) 0.8156(2) 0.0528(9) Uani 1 1 d . . . . .
H24 H 0.1575 0.6665 0.7642 0.063 Uiso 1 1 calc R U . . .
C25 C -0.0250(4) 0.7402(3) 0.8367(3) 0.0617(11) Uani 1 1 d . . . . .
H25 H -0.0692 0.7904 0.8023 0.074 Uiso 1 1 calc R U . . .
C26 C -0.0739(4) 0.7212(3) 0.9184(3) 0.0653(11) Uani 1 1 d . . . . .
H26 H -0.1571 0.7567 0.9485 0.078 Uiso 1 1 calc R U . . .
C27 C 0.0219(4) 0.6404(3) 0.9480(2) 0.0572(10) Uani 1 1 d . . . . .
H27 H 0.0141 0.6125 1.0012 0.069 Uiso 1 1 calc R U . . .
C28 C 0.2422(5) 0.7543(4) 0.9470(3) 0.0771(14) Uani 1 1 d . . . . .
H28 H 0.3215 0.7001 0.9440 0.092 Uiso 1 1 calc R U . . .
C29 C 0.2052(5) 0.8224(4) 0.8845(3) 0.0762(14) Uani 1 1 d . . . . .
H29 H 0.2556 0.8222 0.8317 0.091 Uiso 1 1 calc R U . . .
C30 C 0.0839(6) 0.8893(4) 0.9124(4) 0.0824(15) Uani 1 1 d . . . . .
H30 H 0.0360 0.9429 0.8821 0.099 Uiso 1 1 calc R U . . .
C31 C 0.0432(6) 0.8649(4) 0.9930(4) 0.0862(16) Uani 1 1 d . . . . .
H31 H -0.0371 0.8995 1.0269 0.103 Uiso 1 1 calc R U . . .
C32 C 0.1398(6) 0.7813(5) 1.0154(3) 0.0815(16) Uani 1 1 d . . . . .
H32 H 0.1374 0.7487 1.0667 0.098 Uiso 1 1 calc R U . . .
C33 C 0.2004(4) 0.0627(3) 0.7551(2) 0.0564(10) Uani 1 1 d . . . . .
C34 C 0.3031(5) 0.0398(4) 0.7931(3) 0.0760(13) Uani 1 1 d . . . . .
H34 H 0.3675 -0.0247 0.7895 0.091 Uiso 1 1 calc R U . . .
C35 C 0.3097(5) 0.1130(4) 0.8364(3) 0.0797(14) Uani 1 1 d . . . . .
H35 H 0.3794 0.0985 0.8638 0.096 Uiso 1 1 calc R U . . .
C36 C 0.2182(4) 0.2067(3) 0.8410(3) 0.0611(11) Uani 1 1 d . . . . .
H36 H 0.2257 0.2561 0.8712 0.073 Uiso 1 1 calc R U . . .
C37 C 0.1143(4) 0.2304(3) 0.8021(2) 0.0448(8) Uani 1 1 d . . . . .
C38 C 0.1075(4) 0.1553(3) 0.7583(2) 0.0486(9) Uani 1 1 d . . . . .
H38 H 0.0381 0.1686 0.7308 0.058 Uiso 1 1 calc R U . . .
C39 C 0.2116(4) -0.0139(3) 0.6301(2) 0.0521(9) Uani 1 1 d . . . . .
C40 C 0.2812(5) 0.0334(3) 0.5834(3) 0.0667(12) Uani 1 1 d . . . . .
H40 H 0.3136 0.0717 0.6092 0.080 Uiso 1 1 calc R U . . .
C41 C 0.3050(5) 0.0258(4) 0.4982(3) 0.0784(15) Uani 1 1 d . . . . .
H41 H 0.3548 0.0586 0.4665 0.094 Uiso 1 1 calc R U . . .
C42 C 0.2587(5) -0.0276(3) 0.4585(3) 0.0644(11) Uani 1 1 d . . . . .
C43 C 0.2873(8) -0.0343(5) 0.3693(4) 0.106(2) Uani 1 1 d . . . . .
C44 C 0.1593(5) -0.1367(3) 0.3758(3) 0.0672(12) Uani 1 1 d . . . . .
C45 C 0.1339(4) -0.1300(3) 0.4669(3) 0.0514(9) Uani 1 1 d . . . . .
C46 C 0.0625(5) -0.1767(3) 0.5124(3) 0.0709(13) Uani 1 1 d . . . . .
H46 H 0.0281 -0.2126 0.4856 0.085 Uiso 1 1 calc R U . . .
C47 C 0.0398(6) -0.1722(4) 0.5980(4) 0.0860(16) Uani 1 1 d . . . . .
H47 H -0.0105 -0.2049 0.6290 0.103 Uiso 1 1 calc R U . . .
C48 C 0.0889(5) -0.1213(3) 0.6383(3) 0.0685(12) Uani 1 1 d . . . . .
H48 H 0.0741 -0.1198 0.6968 0.082 Uiso 1 1 calc R U . . .
C49 C 0.1618(3) -0.0709(2) 0.5919(3) 0.0479(9) Uani 1 1 d . . . . .
C50 C 0.1840(3) -0.0755(2) 0.5064(3) 0.0477(9) Uani 1 1 d . . . . .
C51 C 0.2953(7) -0.1113(5) 0.2275(7) 0.169(5) Uani 1 1 d . . . . .
H51A H 0.3794 -0.1061 0.2103 0.203 Uiso 1 1 calc R U . . .
H51B H 0.2977 -0.1741 0.2078 0.203 Uiso 1 1 calc R U . . .
C52 C 0.2011(9) -0.0344(6) 0.2096(7) 0.188(6) Uani 1 1 d . . . . .
H52A H 0.1967 0.0280 0.2314 0.226 Uiso 1 1 calc R U . . .
H52B H 0.1175 -0.0407 0.2250 0.226 Uiso 1 1 calc R U . . .
C53 C 0.2687(12) -0.0540(8) 0.1006(5) 0.164(4) Uani 1 1 d . . . . .
H53A H 0.2762 -0.1214 0.0889 0.197 Uiso 1 1 calc R U . . .
H53B H 0.2000 -0.0091 0.0728 0.197 Uiso 1 1 calc R U . . .
C54 C 0.3678(16) -0.0481(17) 0.0603(11) 0.359(15) Uani 1 1 d . . . . .
H54A H 0.3770 0.0104 0.0782 0.539 Uiso 1 1 calc R U . . .
H54B H 0.3635 -0.0429 0.0016 0.539 Uiso 1 1 calc R U . . .
H54C H 0.4414 -0.1070 0.0692 0.539 Uiso 1 1 calc R U . . .
C55 C 0.0137(4) 0.3299(3) 0.80720(19) 0.0446(8) Uani 1 1 d . . . . .
C56 C -0.1093(4) 0.3575(3) 0.7858(2) 0.0490(9) Uani 1 1 d . . . . .
H56 H -0.1403 0.3142 0.7656 0.059 Uiso 1 1 calc R U . . .
C57 C -0.1769(4) 0.4599(3) 0.7997(2) 0.0549(10) Uani 1 1 d . . . . .
H57 H -0.2607 0.4972 0.7905 0.066 Uiso 1 1 calc R U . . .
C58 C -0.0965(5) 0.4969(3) 0.8299(2) 0.0604(11) Uani 1 1 d . . . . .
H58 H -0.1178 0.5634 0.8446 0.072 Uiso 1 1 calc R U . . .
C59 C 0.0200(4) 0.4180(3) 0.8342(2) 0.0516(9) Uani 1 1 d . . . . .
H59 H 0.0906 0.4225 0.8520 0.062 Uiso 1 1 calc R U . . .
C60 C 0.1270(4) 0.3683(4) 0.6174(3) 0.0646(12) Uani 1 1 d . . . . .
H60 H 0.1853 0.3016 0.6122 0.078 Uiso 1 1 calc R U . . .
C61 C 0.0052(5) 0.4054(4) 0.5953(2) 0.0649(12) Uani 1 1 d . . . . .
H61 H -0.0331 0.3683 0.5736 0.078 Uiso 1 1 calc R U . . .
C62 C -0.0488(4) 0.5075(3) 0.6115(2) 0.0628(11) Uani 1 1 d . . . . .
H62 H -0.1300 0.5517 0.6019 0.075 Uiso 1 1 calc R U . . .
C63 C 0.0386(5) 0.5331(3) 0.6445(3) 0.0679(12) Uani 1 1 d . . . . .
H63 H 0.0267 0.5971 0.6612 0.081 Uiso 1 1 calc R U . . .
C64 C 0.1473(4) 0.4454(4) 0.6480(3) 0.0692(13) Uani 1 1 d . . . . .
H64 H 0.2211 0.4402 0.6678 0.083 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C28 2.017(5) . ?
Fe1 C27 2.024(4) . ?
Fe1 C32 2.024(4) . ?
Fe1 C24 2.026(4) . ?
Fe1 C23 2.027(4) . ?
Fe1 C29 2.030(5) . ?
Fe1 C31 2.032(4) . ?
Fe1 C26 2.035(4) . ?
Fe1 C30 2.038(5) . ?
Fe1 C25 2.043(4) . ?
Fe2 C64 2.015(4) . ?
Fe2 C63 2.023(4) . ?
Fe2 C59 2.025(3) . ?
Fe2 C60 2.030(4) . ?
Fe2 C62 2.036(4) . ?
Fe2 C55 2.036(3) . ?
Fe2 C56 2.037(4) . ?
Fe2 C58 2.039(4) . ?
Fe2 C61 2.039(4) . ?
Fe2 C57 2.048(4) . ?
O1 C7 1.370(4) . ?
O1 C1 1.406(5) . ?
O2 C11 1.207(5) . ?
O3 C12 1.216(4) . ?
O4 C39 1.359(5) . ?
O4 C33 1.414(5) . ?
O5 C44 1.221(5) . ?
O6 C43 1.207(7) . ?
N1 C12 1.383(5) . ?
N1 C11 1.397(5) . ?
N1 C19 1.478(5) . ?
N2 C44 1.371(7) . ?
N2 C43 1.419(7) . ?
N2 C51 1.759(12) . ?
C1 C6 1.369(6) . ?
C1 C2 1.373(6) . ?
C2 C3 1.382(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(5) . ?
C5 C23 1.472(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(5) . ?
C7 C17 1.424(5) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(5) . ?
C9 H9 0.9500 . ?
C10 C18 1.410(5) . ?
C10 C11 1.466(5) . ?
C12 C13 1.477(5) . ?
C13 C14 1.366(5) . ?
C13 C18 1.411(5) . ?
C14 C15 1.407(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.365(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(5) . ?
C19 C20 1.513(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.533(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.458(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C27 1.424(5) . ?
C23 C24 1.428(5) . ?
C24 C25 1.415(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.413(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.415(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.403(7) . ?
C28 C32 1.416(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.368(6) . ?
C33 C34 1.374(6) . ?
C34 C35 1.367(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(5) . ?
C37 C55 1.472(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.361(6) . ?
C39 C49 1.426(5) . ?
C40 C41 1.386(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.371(6) . ?
C41 H41 0.9500 . ?
C42 C50 1.415(6) . ?
C42 C43 1.450(7) . ?
C44 C45 1.482(6) . ?
C45 C46 1.360(6) . ?
C45 C50 1.411(5) . ?
C46 C47 1.390(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.416(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(6) . ?
C51 C52 1.299(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.814(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.240(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C59 1.433(5) . ?
C55 C56 1.433(5) . ?
C56 C57 1.414(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.425(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.409(6) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C64 1.392(7) . ?
C60 C61 1.415(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.409(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.419(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.420(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?

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
C28 Fe1 C27 123.1(2) . . ?
C28 Fe1 C32 41.0(2) . . ?
C27 Fe1 C32 106.59(19) . . ?
C28 Fe1 C24 119.7(2) . . ?
C27 Fe1 C24 68.88(16) . . ?
C32 Fe1 C24 155.2(2) . . ?
C28 Fe1 C23 105.0(2) . . ?
C27 Fe1 C23 41.16(16) . . ?
C32 Fe1 C23 119.3(2) . . ?
C24 Fe1 C23 41.25(15) . . ?
C28 Fe1 C29 40.6(2) . . ?
C27 Fe1 C29 160.3(2) . . ?
C32 Fe1 C29 68.2(2) . . ?
C24 Fe1 C29 107.45(19) . . ?
C23 Fe1 C29 123.4(2) . . ?
C28 Fe1 C31 67.8(2) . . ?
C27 Fe1 C31 122.0(2) . . ?
C32 Fe1 C31 40.2(2) . . ?
C24 Fe1 C31 162.5(2) . . ?
C23 Fe1 C31 155.8(2) . . ?
C29 Fe1 C31 67.0(2) . . ?
C28 Fe1 C26 161.1(2) . . ?
C27 Fe1 C26 40.81(18) . . ?
C32 Fe1 C26 125.0(2) . . ?
C24 Fe1 C26 68.35(17) . . ?
C23 Fe1 C26 68.99(18) . . ?
C29 Fe1 C26 157.5(2) . . ?
C31 Fe1 C26 110.0(2) . . ?
C28 Fe1 C30 67.6(2) . . ?
C27 Fe1 C30 158.0(2) . . ?
C32 Fe1 C30 67.9(2) . . ?
C24 Fe1 C30 125.2(2) . . ?
C23 Fe1 C30 160.4(2) . . ?
C29 Fe1 C30 39.4(2) . . ?
C31 Fe1 C30 40.1(2) . . ?
C26 Fe1 C30 123.7(2) . . ?
C28 Fe1 C25 155.8(2) . . ?
C27 Fe1 C25 68.75(19) . . ?
C32 Fe1 C25 162.4(2) . . ?
C24 Fe1 C25 40.68(17) . . ?
C23 Fe1 C25 69.18(17) . . ?
C29 Fe1 C25 121.9(2) . . ?
C31 Fe1 C25 126.8(2) . . ?
C26 Fe1 C25 40.55(18) . . ?
C30 Fe1 C25 109.7(2) . . ?
C64 Fe2 C63 41.19(19) . . ?
C64 Fe2 C59 105.45(19) . . ?
C63 Fe2 C59 118.58(19) . . ?
C64 Fe2 C60 40.2(2) . . ?
C63 Fe2 C60 68.37(19) . . ?
C59 Fe2 C60 124.16(19) . . ?
C64 Fe2 C62 68.73(19) . . ?
C63 Fe2 C62 40.93(19) . . ?
C59 Fe2 C62 154.79(18) . . ?
C60 Fe2 C62 68.07(18) . . ?
C64 Fe2 C55 118.05(17) . . ?
C63 Fe2 C55 153.52(18) . . ?
C59 Fe2 C55 41.33(14) . . ?
C60 Fe2 C55 106.51(17) . . ?
C62 Fe2 C55 163.34(18) . . ?
C64 Fe2 C56 154.29(18) . . ?
C63 Fe2 C56 163.70(18) . . ?
C59 Fe2 C56 68.98(16) . . ?
C60 Fe2 C56 120.90(18) . . ?
C62 Fe2 C56 126.82(18) . . ?
C55 Fe2 C56 41.20(15) . . ?
C64 Fe2 C58 124.5(2) . . ?
C63 Fe2 C58 107.13(19) . . ?
C59 Fe2 C58 40.59(17) . . ?
C60 Fe2 C58 161.2(2) . . ?
C62 Fe2 C58 121.29(18) . . ?
C55 Fe2 C58 68.94(16) . . ?
C56 Fe2 C58 68.44(16) . . ?
C64 Fe2 C61 68.6(2) . . ?
C63 Fe2 C61 68.7(2) . . ?
C59 Fe2 C61 162.19(18) . . ?
C60 Fe2 C61 40.71(19) . . ?
C62 Fe2 C61 40.45(18) . . ?
C55 Fe2 C61 125.32(17) . . ?
C56 Fe2 C61 108.70(18) . . ?
C58 Fe2 C61 156.5(2) . . ?
C64 Fe2 C57 162.8(2) . . ?
C63 Fe2 C57 126.07(18) . . ?
C59 Fe2 C57 68.74(17) . . ?
C60 Fe2 C57 156.29(19) . . ?
C62 Fe2 C57 109.21(18) . . ?
C55 Fe2 C57 69.02(16) . . ?
C56 Fe2 C57 40.51(15) . . ?
C58 Fe2 C57 40.80(17) . . ?
C61 Fe2 C57 121.75(19) . . ?
C7 O1 C1 115.1(3) . . ?
C39 O4 C33 118.2(3) . . ?
C12 N1 C11 124.7(3) . . ?
C12 N1 C19 118.4(3) . . ?
C11 N1 C19 116.8(3) . . ?
C44 N2 C43 125.3(5) . . ?
C44 N2 C51 120.9(4) . . ?
C43 N2 C51 112.3(5) . . ?
C6 C1 C2 122.9(4) . . ?
C6 C1 O1 119.1(3) . . ?
C2 C1 O1 118.0(4) . . ?
C1 C2 C3 116.7(5) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 116.9(4) . . ?
C4 C5 C23 122.2(4) . . ?
C6 C5 C23 120.9(3) . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O1 C7 C8 123.3(3) . . ?
O1 C7 C17 115.4(3) . . ?
C8 C7 C17 121.3(3) . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C18 119.6(3) . . ?
C9 C10 C11 119.9(3) . . ?
C18 C10 C11 120.5(3) . . ?
O2 C11 N1 120.2(4) . . ?
O2 C11 C10 122.7(3) . . ?
N1 C11 C10 117.1(3) . . ?
O3 C12 N1 120.6(4) . . ?
O3 C12 C13 122.0(4) . . ?
N1 C12 C13 117.4(3) . . ?
C14 C13 C18 120.2(3) . . ?
C14 C13 C12 119.8(3) . . ?
C18 C13 C12 119.9(3) . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 C7 123.3(3) . . ?
C18 C17 C7 117.0(3) . . ?
C10 C18 C13 120.2(3) . . ?
C10 C18 C17 120.9(3) . . ?
C13 C18 C17 118.8(3) . . ?
N1 C19 C20 110.8(3) . . ?
N1 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 113.5(5) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 113.9(6) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C23 C24 106.9(4) . . ?
C27 C23 C5 126.4(4) . . ?
C24 C23 C5 126.6(3) . . ?
C27 C23 Fe1 69.3(2) . . ?
C24 C23 Fe1 69.4(2) . . ?
C5 C23 Fe1 122.9(3) . . ?
C25 C24 C23 108.8(4) . . ?
C25 C24 Fe1 70.3(2) . . ?
C23 C24 Fe1 69.4(2) . . ?
C25 C24 H24 125.6 . . ?
C23 C24 H24 125.6 . . ?
Fe1 C24 H24 126.3 . . ?
C26 C25 C24 107.5(4) . . ?
C26 C25 Fe1 69.4(2) . . ?
C24 C25 Fe1 69.0(2) . . ?
C26 C25 H25 126.2 . . ?
C24 C25 H25 126.2 . . ?
Fe1 C25 H25 126.9 . . ?
C25 C26 C27 108.6(4) . . ?
C25 C26 Fe1 70.1(3) . . ?
C27 C26 Fe1 69.2(2) . . ?
C25 C26 H26 125.7 . . ?
C27 C26 H26 125.7 . . ?
Fe1 C26 H26 126.6 . . ?
C26 C27 C23 108.2(4) . . ?
C26 C27 Fe1 70.0(2) . . ?
C23 C27 Fe1 69.5(2) . . ?
C26 C27 H27 125.9 . . ?
C23 C27 H27 125.9 . . ?
Fe1 C27 H27 126.2 . . ?
C29 C28 C32 107.5(5) . . ?
C29 C28 Fe1 70.2(3) . . ?
C32 C28 Fe1 69.8(3) . . ?
C29 C28 H28 126.3 . . ?
C32 C28 H28 126.3 . . ?
Fe1 C28 H28 125.4 . . ?
C30 C29 C28 108.7(5) . . ?
C30 C29 Fe1 70.6(3) . . ?
C28 C29 Fe1 69.3(3) . . ?
C30 C29 H29 125.7 . . ?
C28 C29 H29 125.7 . . ?
Fe1 C29 H29 126.1 . . ?
C29 C30 C31 108.2(5) . . ?
C29 C30 Fe1 70.0(3) . . ?
C31 C30 Fe1 69.7(3) . . ?
C29 C30 H30 125.9 . . ?
C31 C30 H30 125.9 . . ?
Fe1 C30 H30 126.0 . . ?
C32 C31 C30 108.7(5) . . ?
C32 C31 Fe1 69.6(3) . . ?
C30 C31 Fe1 70.1(3) . . ?
C32 C31 H31 125.6 . . ?
C30 C31 H31 125.6 . . ?
Fe1 C31 H31 126.2 . . ?
C31 C32 C28 106.9(5) . . ?
C31 C32 Fe1 70.2(3) . . ?
C28 C32 Fe1 69.2(3) . . ?
C31 C32 H32 126.5 . . ?
C28 C32 H32 126.5 . . ?
Fe1 C32 H32 125.6 . . ?
C38 C33 C34 122.3(4) . . ?
C38 C33 O4 118.8(4) . . ?
C34 C33 O4 118.9(4) . . ?
C35 C34 C33 117.8(5) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C36 121.5(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C37 120.9(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 117.5(4) . . ?
C36 C37 C55 122.0(3) . . ?
C38 C37 C55 120.5(3) . . ?
C33 C38 C37 120.1(4) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
O4 C39 C40 123.8(4) . . ?
O4 C39 C49 115.9(4) . . ?
C40 C39 C49 120.3(4) . . ?
C39 C40 C41 120.2(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 121.8(4) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C50 118.6(4) . . ?
C41 C42 C43 119.8(4) . . ?
C50 C42 C43 121.7(4) . . ?
O6 C43 N2 120.4(5) . . ?
O6 C43 C42 123.6(5) . . ?
N2 C43 C42 116.0(5) . . ?
O5 C44 N2 120.2(5) . . ?
O5 C44 C45 122.5(5) . . ?
N2 C44 C45 117.3(4) . . ?
C46 C45 C50 120.1(4) . . ?
C46 C45 C44 119.8(4) . . ?
C50 C45 C44 120.1(4) . . ?
C45 C46 C47 120.3(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 121.1(5) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.4(5) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 119.3(4) . . ?
C50 C49 C39 118.6(3) . . ?
C48 C49 C39 122.1(4) . . ?
C49 C50 C45 119.8(4) . . ?
C49 C50 C42 120.5(3) . . ?
C45 C50 C42 119.6(4) . . ?
C52 C51 N2 90.2(8) . . ?
C52 C51 H51A 113.6 . . ?
N2 C51 H51A 113.6 . . ?
C52 C51 H51B 113.6 . . ?
N2 C51 H51B 113.6 . . ?
H51A C51 H51B 110.9 . . ?
C51 C52 C53 90.9(8) . . ?
C51 C52 H52A 113.5 . . ?
C53 C52 H52A 113.5 . . ?
C51 C52 H52B 113.5 . . ?
C53 C52 H52B 113.5 . . ?
H52A C52 H52B 110.8 . . ?
C54 C53 C52 130.5(12) . . ?
C54 C53 H53A 104.6 . . ?
C52 C53 H53A 104.6 . . ?
C54 C53 H53B 104.6 . . ?
C52 C53 H53B 104.6 . . ?
H53A C53 H53B 105.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C59 C55 C56 106.7(3) . . ?
C59 C55 C37 126.7(3) . . ?
C56 C55 C37 126.6(3) . . ?
C59 C55 Fe2 68.9(2) . . ?
C56 C55 Fe2 69.4(2) . . ?
C37 C55 Fe2 126.4(2) . . ?
C57 C56 C55 108.7(3) . . ?
C57 C56 Fe2 70.2(2) . . ?
C55 C56 Fe2 69.37(19) . . ?
C57 C56 H56 125.7 . . ?
C55 C56 H56 125.7 . . ?
Fe2 C56 H56 126.4 . . ?
C56 C57 C58 107.7(4) . . ?
C56 C57 Fe2 69.3(2) . . ?
C58 C57 Fe2 69.3(2) . . ?
C56 C57 H57 126.2 . . ?
C58 C57 H57 126.2 . . ?
Fe2 C57 H57 126.8 . . ?
C59 C58 C57 108.4(4) . . ?
C59 C58 Fe2 69.2(2) . . ?
C57 C58 Fe2 69.9(2) . . ?
C59 C58 H58 125.8 . . ?
C57 C58 H58 125.8 . . ?
Fe2 C58 H58 126.7 . . ?
C58 C59 C55 108.5(4) . . ?
C58 C59 Fe2 70.2(2) . . ?
C55 C59 Fe2 69.77(19) . . ?
C58 C59 H59 125.8 . . ?
C55 C59 H59 125.8 . . ?
Fe2 C59 H59 125.8 . . ?
C64 C60 C61 108.9(4) . . ?
C64 C60 Fe2 69.3(3) . . ?
C61 C60 Fe2 70.0(2) . . ?
C64 C60 H60 125.6 . . ?
C61 C60 H60 125.6 . . ?
Fe2 C60 H60 126.8 . . ?
C62 C61 C60 107.4(4) . . ?
C62 C61 Fe2 69.6(2) . . ?
C60 C61 Fe2 69.3(2) . . ?
C62 C61 H61 126.3 . . ?
C60 C61 H61 126.3 . . ?
Fe2 C61 H61 126.3 . . ?
C61 C62 C63 108.3(4) . . ?
C61 C62 Fe2 69.9(2) . . ?
C63 C62 Fe2 69.0(2) . . ?
C61 C62 H62 125.8 . . ?
C63 C62 H62 125.8 . . ?
Fe2 C62 H62 126.8 . . ?
C62 C63 C64 107.3(4) . . ?
C62 C63 Fe2 70.0(2) . . ?
C64 C63 Fe2 69.1(2) . . ?
C62 C63 H63 126.4 . . ?
C64 C63 H63 126.4 . . ?
Fe2 C63 H63 126.1 . . ?
C60 C64 C63 108.2(4) . . ?
C60 C64 Fe2 70.5(2) . . ?
C63 C64 Fe2 69.7(2) . . ?
C60 C64 H64 125.9 . . ?
C63 C64 H64 125.9 . . ?
Fe2 C64 H64 125.5 . . ?

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
C7 O1 C1 C6 -62.9(5) . . . . ?
C7 O1 C1 C2 119.7(5) . . . . ?
C6 C1 C2 C3 1.5(9) . . . . ?
O1 C1 C2 C3 178.9(6) . . . . ?
C1 C2 C3 C4 0.4(12) . . . . ?
C2 C3 C4 C5 -1.5(12) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C3 C4 C5 C23 -176.8(6) . . . . ?
C2 C1 C6 C5 -2.4(7) . . . . ?
O1 C1 C6 C5 -179.7(4) . . . . ?
C4 C5 C6 C1 1.2(7) . . . . ?
C23 C5 C6 C1 178.6(4) . . . . ?
C1 O1 C7 C8 -34.2(5) . . . . ?
C1 O1 C7 C17 146.6(3) . . . . ?
O1 C7 C8 C9 -178.3(4) . . . . ?
C17 C7 C8 C9 0.9(6) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
C8 C9 C10 C18 1.2(6) . . . . ?
C8 C9 C10 C11 -177.3(4) . . . . ?
C12 N1 C11 O2 175.7(4) . . . . ?
C19 N1 C11 O2 0.3(5) . . . . ?
C12 N1 C11 C10 -3.2(5) . . . . ?
C19 N1 C11 C10 -178.7(3) . . . . ?
C9 C10 C11 O2 1.4(6) . . . . ?
C18 C10 C11 O2 -177.0(4) . . . . ?
C9 C10 C11 N1 -179.7(3) . . . . ?
C18 C10 C11 N1 1.9(5) . . . . ?
C11 N1 C12 O3 -177.5(4) . . . . ?
C19 N1 C12 O3 -2.2(5) . . . . ?
C11 N1 C12 C13 2.8(5) . . . . ?
C19 N1 C12 C13 178.1(3) . . . . ?
O3 C12 C13 C14 0.5(6) . . . . ?
N1 C12 C13 C14 -179.8(4) . . . . ?
O3 C12 C13 C18 179.4(4) . . . . ?
N1 C12 C13 C18 -0.9(5) . . . . ?
C18 C13 C14 C15 0.5(6) . . . . ?
C12 C13 C14 C15 179.3(4) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C15 C16 C17 C18 1.5(6) . . . . ?
C15 C16 C17 C7 -177.6(4) . . . . ?
O1 C7 C17 C16 -1.6(5) . . . . ?
C8 C7 C17 C16 179.2(4) . . . . ?
O1 C7 C17 C18 179.3(3) . . . . ?
C8 C7 C17 C18 0.1(5) . . . . ?
C9 C10 C18 C13 -178.7(3) . . . . ?
C11 C10 C18 C13 -0.3(5) . . . . ?
C9 C10 C18 C17 -0.1(5) . . . . ?
C11 C10 C18 C17 178.3(3) . . . . ?
C14 C13 C18 C10 178.6(3) . . . . ?
C12 C13 C18 C10 -0.2(5) . . . . ?
C14 C13 C18 C17 0.0(5) . . . . ?
C12 C13 C18 C17 -178.8(3) . . . . ?
C16 C17 C18 C10 -179.6(3) . . . . ?
C7 C17 C18 C10 -0.5(5) . . . . ?
C16 C17 C18 C13 -1.0(5) . . . . ?
C7 C17 C18 C13 178.1(3) . . . . ?
C12 N1 C19 C20 -91.0(5) . . . . ?
C11 N1 C19 C20 84.8(5) . . . . ?
N1 C19 C20 C21 -179.6(5) . . . . ?
C19 C20 C21 C22 -69.7(7) . . . . ?
C4 C5 C23 C27 -7.7(7) . . . . ?
C6 C5 C23 C27 175.0(4) . . . . ?
C4 C5 C23 C24 167.3(5) . . . . ?
C6 C5 C23 C24 -10.1(6) . . . . ?
C4 C5 C23 Fe1 79.7(6) . . . . ?
C6 C5 C23 Fe1 -97.7(4) . . . . ?
C27 C23 C24 C25 -0.1(4) . . . . ?
C5 C23 C24 C25 -175.8(4) . . . . ?
Fe1 C23 C24 C25 -59.5(3) . . . . ?
C27 C23 C24 Fe1 59.4(3) . . . . ?
C5 C23 C24 Fe1 -116.4(4) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
Fe1 C24 C25 C26 -58.9(3) . . . . ?
C23 C24 C25 Fe1 58.9(3) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
Fe1 C25 C26 C27 -58.6(3) . . . . ?
C24 C25 C26 Fe1 58.6(3) . . . . ?
C25 C26 C27 C23 -0.1(5) . . . . ?
Fe1 C26 C27 C23 -59.2(3) . . . . ?
C25 C26 C27 Fe1 59.2(3) . . . . ?
C24 C23 C27 C26 0.1(4) . . . . ?
C5 C23 C27 C26 175.9(4) . . . . ?
Fe1 C23 C27 C26 59.5(3) . . . . ?
C24 C23 C27 Fe1 -59.4(3) . . . . ?
C5 C23 C27 Fe1 116.3(4) . . . . ?
C32 C28 C29 C30 -0.3(6) . . . . ?
Fe1 C28 C29 C30 59.8(3) . . . . ?
C32 C28 C29 Fe1 -60.1(3) . . . . ?
C28 C29 C30 C31 0.5(6) . . . . ?
Fe1 C29 C30 C31 59.5(3) . . . . ?
C28 C29 C30 Fe1 -59.0(3) . . . . ?
C29 C30 C31 C32 -0.5(6) . . . . ?
Fe1 C30 C31 C32 59.1(3) . . . . ?
C29 C30 C31 Fe1 -59.6(3) . . . . ?
C30 C31 C32 C28 0.3(6) . . . . ?
Fe1 C31 C32 C28 59.8(3) . . . . ?
C30 C31 C32 Fe1 -59.4(3) . . . . ?
C29 C28 C32 C31 0.0(5) . . . . ?
Fe1 C28 C32 C31 -60.4(3) . . . . ?
C29 C28 C32 Fe1 60.4(3) . . . . ?
C39 O4 C33 C38 75.6(5) . . . . ?
C39 O4 C33 C34 -106.9(5) . . . . ?
C38 C33 C34 C35 1.0(8) . . . . ?
O4 C33 C34 C35 -176.5(5) . . . . ?
C33 C34 C35 C36 -0.9(8) . . . . ?
C34 C35 C36 C37 0.4(8) . . . . ?
C35 C36 C37 C38 0.0(6) . . . . ?
C35 C36 C37 C55 179.0(4) . . . . ?
C34 C33 C38 C37 -0.6(6) . . . . ?
O4 C33 C38 C37 176.9(3) . . . . ?
C36 C37 C38 C33 0.1(5) . . . . ?
C55 C37 C38 C33 -178.9(3) . . . . ?
C33 O4 C39 C40 19.9(6) . . . . ?
C33 O4 C39 C49 -161.8(4) . . . . ?
O4 C39 C40 C41 177.8(5) . . . . ?
C49 C39 C40 C41 -0.5(7) . . . . ?
C39 C40 C41 C42 0.9(9) . . . . ?
C40 C41 C42 C50 0.4(8) . . . . ?
C40 C41 C42 C43 -179.3(6) . . . . ?
C44 N2 C43 O6 177.6(7) . . . . ?
C51 N2 C43 O6 12.0(11) . . . . ?
C44 N2 C43 C42 -3.2(10) . . . . ?
C51 N2 C43 C42 -168.9(5) . . . . ?
C41 C42 C43 O6 1.4(12) . . . . ?
C50 C42 C43 O6 -178.3(7) . . . . ?
C41 C42 C43 N2 -177.7(6) . . . . ?
C50 C42 C43 N2 2.6(9) . . . . ?
C43 N2 C44 O5 -175.7(6) . . . . ?
C51 N2 C44 O5 -11.2(8) . . . . ?
C43 N2 C44 C45 2.1(9) . . . . ?
C51 N2 C44 C45 166.6(5) . . . . ?
O5 C44 C45 C46 -2.3(7) . . . . ?
N2 C44 C45 C46 179.9(5) . . . . ?
O5 C44 C45 C50 177.4(4) . . . . ?
N2 C44 C45 C50 -0.3(6) . . . . ?
C50 C45 C46 C47 -0.8(7) . . . . ?
C44 C45 C46 C47 179.0(4) . . . . ?
C45 C46 C47 C48 -0.3(8) . . . . ?
C46 C47 C48 C49 1.2(8) . . . . ?
C47 C48 C49 C50 -1.1(7) . . . . ?
C47 C48 C49 C39 177.8(4) . . . . ?
O4 C39 C49 C50 -179.5(3) . . . . ?
C40 C39 C49 C50 -1.1(6) . . . . ?
O4 C39 C49 C48 1.6(6) . . . . ?
C40 C39 C49 C48 -180.0(4) . . . . ?
C48 C49 C50 C45 0.0(5) . . . . ?
C39 C49 C50 C45 -178.9(3) . . . . ?
C48 C49 C50 C42 -178.7(4) . . . . ?
C39 C49 C50 C42 2.4(6) . . . . ?
C46 C45 C50 C49 0.9(6) . . . . ?
C44 C45 C50 C49 -178.8(3) . . . . ?
C46 C45 C50 C42 179.6(4) . . . . ?
C44 C45 C50 C42 -0.1(5) . . . . ?
C41 C42 C50 C49 -2.1(7) . . . . ?
C43 C42 C50 C49 177.6(5) . . . . ?
C41 C42 C50 C45 179.2(4) . . . . ?
C43 C42 C50 C45 -1.1(7) . . . . ?
C44 N2 C51 C52 97.8(8) . . . . ?
C43 N2 C51 C52 -95.9(8) . . . . ?
N2 C51 C52 C53 177.7(6) . . . . ?
C51 C52 C53 C54 -67.0(19) . . . . ?
C36 C37 C55 C59 15.0(5) . . . . ?
C38 C37 C55 C59 -166.0(3) . . . . ?
C36 C37 C55 C56 -165.3(4) . . . . ?
C38 C37 C55 C56 13.7(5) . . . . ?
C36 C37 C55 Fe2 104.5(4) . . . . ?
C38 C37 C55 Fe2 -76.5(4) . . . . ?
C59 C55 C56 C57 -0.3(4) . . . . ?
C37 C55 C56 C57 180.0(3) . . . . ?
Fe2 C55 C56 C57 -59.3(2) . . . . ?
C59 C55 C56 Fe2 59.1(2) . . . . ?
C37 C55 C56 Fe2 -120.7(3) . . . . ?
C55 C56 C57 C58 0.0(4) . . . . ?
Fe2 C56 C57 C58 -58.8(3) . . . . ?
C55 C56 C57 Fe2 58.8(2) . . . . ?
C56 C57 C58 C59 0.3(4) . . . . ?
Fe2 C57 C58 C59 -58.6(3) . . . . ?
C56 C57 C58 Fe2 58.9(3) . . . . ?
C57 C58 C59 C55 -0.4(4) . . . . ?
Fe2 C58 C59 C55 -59.5(2) . . . . ?
C57 C58 C59 Fe2 59.1(3) . . . . ?
C56 C55 C59 C58 0.4(4) . . . . ?
C37 C55 C59 C58 -179.8(3) . . . . ?
Fe2 C55 C59 C58 59.8(2) . . . . ?
C56 C55 C59 Fe2 -59.4(2) . . . . ?
C37 C55 C59 Fe2 120.3(3) . . . . ?
C64 C60 C61 C62 1.0(5) . . . . ?
Fe2 C60 C61 C62 59.5(3) . . . . ?
C64 C60 C61 Fe2 -58.5(3) . . . . ?
C60 C61 C62 C63 -0.8(4) . . . . ?
Fe2 C61 C62 C63 58.5(3) . . . . ?
C60 C61 C62 Fe2 -59.3(3) . . . . ?
C61 C62 C63 C64 0.3(5) . . . . ?
Fe2 C62 C63 C64 59.3(3) . . . . ?
C61 C62 C63 Fe2 -59.0(3) . . . . ?
C61 C60 C64 C63 -0.8(5) . . . . ?
Fe2 C60 C64 C63 -59.8(3) . . . . ?
C61 C60 C64 Fe2 58.9(3) . . . . ?
C62 C63 C64 C60 0.4(5) . . . . ?
Fe2 C63 C64 C60 60.2(3) . . . . ?
C62 C63 C64 Fe2 -59.9(3) . . . . ?

_refine_diff_density_max         0.688
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.061

