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

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1416717'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H31 Fe O6'
_chemical_formula_weight         627.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   14.3553(2)
_cell_length_b                   11.8026(2)
_cell_length_c                   17.6616(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0710(10)
_cell_angle_gamma                90.00
_cell_volume                     2992.40(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.234
_cell_measurement_theta_max      28.7525

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8882
_exptl_absorpt_correction_T_max  0.9267
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.0850 (selected reflections only, before parameter refinement)
 R(int) =  0.0448 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            42504
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5268
_reflns_number_gt                4739
_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. 
;

_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)+(0.0390P)²+3.6448P] 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         5268
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.297584(19) 0.42946(2) 0.145384(15) 0.01610(9) Uani 1 1 d . . .
C1 C 0.18744(15) 0.49983(18) 0.16099(11) 0.0223(4) Uani 1 1 d . . .
C2 C 0.25240(15) 0.29606(18) 0.17846(12) 0.0250(5) Uani 1 1 d . . .
C3 C 0.45213(13) 0.48046(17) 0.10505(11) 0.0183(4) Uani 1 1 d . . .
C4 C 0.37214(13) 0.55595(16) 0.08489(11) 0.0171(4) Uani 1 1 d . . .
C5 C 0.31239(13) 0.49256(17) 0.03448(11) 0.0169(4) Uani 1 1 d . . .
C6 C 0.33901(13) 0.37503(17) 0.03725(11) 0.0171(4) Uani 1 1 d . . .
C7 C 0.41560(13) 0.36528(16) 0.08952(11) 0.0173(4) Uani 1 1 d . . .
C8 C 0.36650(14) 0.67828(17) 0.10440(10) 0.0182(4) Uani 1 1 d . . .
C9 C 0.44510(15) 0.73381(18) 0.13278(11) 0.0235(4) Uani 1 1 d . . .
H9 H 0.5019 0.6933 0.1382 0.028 Uiso 1 1 calc R . .
C10 C 0.44135(17) 0.84778(19) 0.15322(12) 0.0298(5) Uani 1 1 d . . .
H10 H 0.4951 0.8838 0.1734 0.036 Uiso 1 1 calc R . .
C11 C 0.35993(18) 0.90869(19) 0.14436(12) 0.0300(5) Uani 1 1 d . . .
H11 H 0.3579 0.9869 0.1571 0.036 Uiso 1 1 calc R . .
C12 C 0.28111(16) 0.85464(18) 0.11677(11) 0.0259(5) Uani 1 1 d . . .
H12 H 0.2249 0.8961 0.1106 0.031 Uiso 1 1 calc R . .
C13 C 0.28370(15) 0.74041(17) 0.09811(11) 0.0215(4) Uani 1 1 d . . .
H13 H 0.2286 0.7039 0.0809 0.026 Uiso 1 1 calc R . .
C14 C 0.24097(13) 0.54108(16) -0.01699(11) 0.0171(4) Uani 1 1 d . . .
C15 C 0.26375(14) 0.63453(17) -0.06156(11) 0.0191(4) Uani 1 1 d . . .
H15 H 0.3253 0.6640 -0.0598 0.023 Uiso 1 1 calc R . .
C16 C 0.19827(14) 0.68543(17) -0.10859(11) 0.0210(4) Uani 1 1 d . . .
H16 H 0.2147 0.7497 -0.1381 0.025 Uiso 1 1 calc R . .
C17 C 0.10845(14) 0.64141(18) -0.11216(11) 0.0215(4) Uani 1 1 d . . .
C18 C 0.08601(14) 0.54470(18) -0.07046(12) 0.0224(4) Uani 1 1 d . . .
H18 H 0.0256 0.5124 -0.0747 0.027 Uiso 1 1 calc R . .
C19 C 0.15106(14) 0.49586(17) -0.02314(11) 0.0201(4) Uani 1 1 d . . .
H19 H 0.1347 0.4308 0.0056 0.024 Uiso 1 1 calc R . .
C20 C 0.05355(16) 0.79141(19) -0.19080(12) 0.0288(5) Uani 1 1 d . . .
H20A H -0.0024 0.8144 -0.2186 0.043 Uiso 1 1 calc R . .
H20B H 0.1057 0.7834 -0.2262 0.043 Uiso 1 1 calc R . .
H20C H 0.0688 0.8491 -0.1529 0.043 Uiso 1 1 calc R . .
C21 C 0.30160(13) 0.28519(16) -0.01346(11) 0.0170(4) Uani 1 1 d . . .
C22 C 0.29300(13) 0.30736(17) -0.09074(11) 0.0193(4) Uani 1 1 d . . .
H22 H 0.3111 0.3794 -0.1097 0.023 Uiso 1 1 calc R . .
C23 C 0.25852(13) 0.22643(17) -0.14074(11) 0.0197(4) Uani 1 1 d . . .
H23 H 0.2531 0.2433 -0.1931 0.024 Uiso 1 1 calc R . .
C24 C 0.23208(13) 0.12073(17) -0.11358(11) 0.0186(4) Uani 1 1 d . . .
C25 C 0.24317(14) 0.09584(17) -0.03699(11) 0.0203(4) Uani 1 1 d . . .
H25 H 0.2271 0.0229 -0.0184 0.024 Uiso 1 1 calc R . .
C26 C 0.27747(14) 0.17689(17) 0.01206(11) 0.0198(4) Uani 1 1 d . . .
H26 H 0.2848 0.1588 0.0641 0.024 Uiso 1 1 calc R . .
C27 C 0.18661(18) 0.0554(2) -0.23658(12) 0.0327(5) Uani 1 1 d . . .
H27A H 0.1595 -0.0115 -0.2610 0.049 Uiso 1 1 calc R . .
H27B H 0.2483 0.0704 -0.2581 0.049 Uiso 1 1 calc R . .
H27C H 0.1461 0.1210 -0.2452 0.049 Uiso 1 1 calc R . .
C28 C 0.47140(13) 0.26324(17) 0.10860(11) 0.0185(4) Uani 1 1 d . . .
C29 C 0.49885(15) 0.24339(18) 0.18305(12) 0.0249(5) Uani 1 1 d . . .
H29 H 0.4770 0.2916 0.2222 0.030 Uiso 1 1 calc R . .
C30 C 0.55787(16) 0.15388(19) 0.20079(13) 0.0286(5) Uani 1 1 d . . .
H30 H 0.5757 0.1409 0.2519 0.034 Uiso 1 1 calc R . .
C31 C 0.59057(15) 0.08383(18) 0.14408(13) 0.0278(5) Uani 1 1 d . . .
H31 H 0.6319 0.0235 0.1560 0.033 Uiso 1 1 calc R . .
C32 C 0.56307(15) 0.10171(19) 0.06985(13) 0.0276(5) Uani 1 1 d . . .
H32 H 0.5849 0.0529 0.0310 0.033 Uiso 1 1 calc R . .
C33 C 0.50371(14) 0.19062(18) 0.05202(12) 0.0227(4) Uani 1 1 d . . .
H33 H 0.4849 0.2021 0.0010 0.027 Uiso 1 1 calc R . .
C34 C 0.35098(14) 0.47078(16) 0.23400(12) 0.0197(4) Uani 1 1 d . . .
O1 O 0.11852(11) 0.54378(15) 0.17312(9) 0.0328(4) Uani 1 1 d . . .
O2 O 0.22654(14) 0.21202(14) 0.20189(10) 0.0421(4) Uani 1 1 d . . .
O3 O 0.52740(9) 0.50408(12) 0.13437(8) 0.0238(3) Uani 1 1 d . . .
O4 O 0.03699(10) 0.68565(13) -0.15397(9) 0.0285(3) Uani 1 1 d . . .
O5 O 0.19523(10) 0.03541(12) -0.15683(8) 0.0221(3) Uani 1 1 d . . .
O34 O 0.38750(11) 0.49870(13) 0.28806(8) 0.0273(3) Uani 1 1 d . . .
C51 C 0.48726(17) 0.2643(2) 0.40446(14) 0.0356(6) Uani 1 1 d . . .
H51A H 0.4813 0.1843 0.4185 0.053 Uiso 1 1 calc R . .
H51B H 0.5462 0.2760 0.3777 0.053 Uiso 1 1 calc R . .
H51C H 0.4353 0.2857 0.3714 0.053 Uiso 1 1 calc R . .
C52 C 0.48550(18) 0.3397(2) 0.47800(13) 0.0355(6) Uani 1 1 d . . .
H52A H 0.4265 0.3252 0.5052 0.043 Uiso 1 1 calc R . .
H52B H 0.5372 0.3155 0.5115 0.043 Uiso 1 1 calc R . .
C53 C 0.49399(16) 0.4647(2) 0.46439(13) 0.0297(5) Uani 1 1 d . . .
H53A H 0.4375 0.4911 0.4374 0.036 Uiso 1 1 calc R . .
H53B H 0.5480 0.4783 0.4308 0.036 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 C2 1.800(2) . ?
Fe1 C1 1.807(2) . ?
Fe1 C34 1.809(2) . ?
Fe1 C6 2.1016(19) . ?
Fe1 C7 2.1027(19) . ?
Fe1 C5 2.1065(19) . ?
Fe1 C4 2.1257(19) . ?
Fe1 C3 2.4074(19) . ?
C1 O1 1.138(3) . ?
C2 O2 1.137(3) . ?
C3 O3 1.230(2) . ?
C3 C7 1.483(3) . ?
C3 C4 1.496(3) . ?
C4 C5 1.444(3) . ?
C4 C8 1.487(3) . ?
C5 C6 1.440(3) . ?
C5 C14 1.484(3) . ?
C6 C7 1.439(3) . ?
C6 C21 1.488(3) . ?
C7 C28 1.485(3) . ?
C8 C9 1.397(3) . ?
C8 C13 1.401(3) . ?
C9 C10 1.394(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 C19 1.401(3) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 O4 1.367(2) . ?
C17 C18 1.396(3) . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O4 1.428(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.395(3) . ?
C21 C26 1.399(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 O5 1.370(2) . ?
C24 C25 1.393(3) . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O5 1.433(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.392(3) . ?
C28 C33 1.396(3) . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 O34 1.137(2) . ?
C51 C52 1.575(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.501(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C53 1.518(4) 3_666 ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

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
C2 Fe1 C1 92.11(10) . . ?
C2 Fe1 C34 96.17(9) . . ?
C1 Fe1 C34 96.55(9) . . ?
C2 Fe1 C6 97.47(8) . . ?
C1 Fe1 C6 121.84(8) . . ?
C34 Fe1 C6 138.47(8) . . ?
C2 Fe1 C7 97.35(9) . . ?
C1 Fe1 C7 160.48(8) . . ?
C34 Fe1 C7 99.34(8) . . ?
C6 Fe1 C7 40.04(7) . . ?
C2 Fe1 C5 130.36(8) . . ?
C1 Fe1 C5 93.93(8) . . ?
C34 Fe1 C5 131.76(8) . . ?
C6 Fe1 C5 40.01(8) . . ?
C7 Fe1 C5 66.97(7) . . ?
C2 Fe1 C4 163.54(9) . . ?
C1 Fe1 C4 101.24(8) . . ?
C34 Fe1 C4 91.86(8) . . ?
C6 Fe1 C4 67.34(7) . . ?
C7 Fe1 C4 67.09(7) . . ?
C5 Fe1 C4 39.90(7) . . ?
C2 Fe1 C3 130.33(8) . . ?
C1 Fe1 C3 137.46(8) . . ?
C34 Fe1 C3 78.40(8) . . ?
C6 Fe1 C3 62.98(7) . . ?
C7 Fe1 C3 37.62(7) . . ?
C5 Fe1 C3 62.77(7) . . ?
C4 Fe1 C3 37.90(7) . . ?
O1 C1 Fe1 177.92(18) . . ?
O2 C2 Fe1 177.0(2) . . ?
O3 C3 C7 126.60(18) . . ?
O3 C3 C4 129.72(18) . . ?
C7 C3 C4 103.34(16) . . ?
O3 C3 Fe1 137.88(14) . . ?
C7 C3 Fe1 59.97(10) . . ?
C4 C3 Fe1 60.79(10) . . ?
C5 C4 C8 127.85(18) . . ?
C5 C4 C3 107.06(16) . . ?
C8 C4 C3 124.41(17) . . ?
C5 C4 Fe1 69.33(10) . . ?
C8 C4 Fe1 122.55(13) . . ?
C3 C4 Fe1 81.31(11) . . ?
C6 C5 C4 108.71(16) . . ?
C6 C5 C14 125.15(17) . . ?
C4 C5 C14 125.93(17) . . ?
C6 C5 Fe1 69.81(11) . . ?
C4 C5 Fe1 70.76(11) . . ?
C14 C5 Fe1 129.46(13) . . ?
C7 C6 C5 107.54(17) . . ?
C7 C6 C21 127.15(17) . . ?
C5 C6 C21 124.79(17) . . ?
C7 C6 Fe1 70.02(11) . . ?
C5 C6 Fe1 70.18(11) . . ?
C21 C6 Fe1 131.49(13) . . ?
C6 C7 C3 108.37(16) . . ?
C6 C7 C28 128.45(18) . . ?
C3 C7 C28 120.73(16) . . ?
C6 C7 Fe1 69.94(11) . . ?
C3 C7 Fe1 82.41(11) . . ?
C28 C7 Fe1 128.34(14) . . ?
C9 C8 C13 117.89(19) . . ?
C9 C8 C4 119.64(18) . . ?
C13 C8 C4 122.44(18) . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C15 C14 C19 118.32(18) . . ?
C15 C14 C5 119.26(17) . . ?
C19 C14 C5 122.43(18) . . ?
C16 C15 C14 121.36(18) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.44(19) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
O4 C17 C16 125.21(19) . . ?
O4 C17 C18 115.07(18) . . ?
C16 C17 C18 119.72(18) . . ?
C19 C18 C17 120.33(19) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 120.73(19) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.70(18) . . ?
C22 C21 C6 119.12(17) . . ?
C26 C21 C6 123.13(17) . . ?
C23 C22 C21 121.55(19) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 119.62(18) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
O5 C24 C23 124.95(18) . . ?
O5 C24 C25 115.47(18) . . ?
C23 C24 C25 119.57(18) . . ?
C26 C25 C24 120.22(19) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 121.27(18) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.61(19) . . ?
C29 C28 C7 120.19(18) . . ?
C33 C28 C7 120.99(18) . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.9(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.3(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
O34 C34 Fe1 177.16(18) . . ?
C17 O4 C20 117.06(17) . . ?
C24 O5 C27 117.37(16) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C51 115.0(2) . . ?
C53 C52 H52A 108.5 . . ?
C51 C52 H52A 108.5 . . ?
C53 C52 H52B 108.5 . . ?
C51 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
C52 C53 C53 114.6(2) . 3_666 ?
C52 C53 H53A 108.6 . . ?
C53 C53 H53A 108.6 3_666 . ?
C52 C53 H53B 108.6 . . ?
C53 C53 H53B 108.6 3_666 . ?
H53A C53 H53B 107.6 . . ?

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 Fe1 C1 O1 69(5) . . . . ?
C34 Fe1 C1 O1 -27(5) . . . . ?
C6 Fe1 C1 O1 169(5) . . . . ?
C7 Fe1 C1 O1 -172(5) . . . . ?
C5 Fe1 C1 O1 -160(5) . . . . ?
C4 Fe1 C1 O1 -120(5) . . . . ?
C3 Fe1 C1 O1 -107(5) . . . . ?
C1 Fe1 C2 O2 -116(4) . . . . ?
C34 Fe1 C2 O2 -19(4) . . . . ?
C6 Fe1 C2 O2 122(4) . . . . ?
C7 Fe1 C2 O2 81(4) . . . . ?
C5 Fe1 C2 O2 147(4) . . . . ?
C4 Fe1 C2 O2 100(4) . . . . ?
C3 Fe1 C2 O2 61(4) . . . . ?
C2 Fe1 C3 O3 -78.5(2) . . . . ?
C1 Fe1 C3 O3 96.8(2) . . . . ?
C34 Fe1 C3 O3 9.7(2) . . . . ?
C6 Fe1 C3 O3 -154.6(2) . . . . ?
C7 Fe1 C3 O3 -112.8(3) . . . . ?
C5 Fe1 C3 O3 160.2(2) . . . . ?
C4 Fe1 C3 O3 118.3(3) . . . . ?
C2 Fe1 C3 C7 34.27(15) . . . . ?
C1 Fe1 C3 C7 -150.42(13) . . . . ?
C34 Fe1 C3 C7 122.54(12) . . . . ?
C6 Fe1 C3 C7 -41.75(11) . . . . ?
C5 Fe1 C3 C7 -86.96(12) . . . . ?
C4 Fe1 C3 C7 -128.94(16) . . . . ?
C2 Fe1 C3 C4 163.21(12) . . . . ?
C1 Fe1 C3 C4 -21.48(17) . . . . ?
C34 Fe1 C3 C4 -108.52(12) . . . . ?
C6 Fe1 C3 C4 87.19(12) . . . . ?
C7 Fe1 C3 C4 128.94(16) . . . . ?
C5 Fe1 C3 C4 41.98(11) . . . . ?
O3 C3 C4 C5 165.0(2) . . . . ?
C7 C3 C4 C5 -21.3(2) . . . . ?
Fe1 C3 C4 C5 -65.14(12) . . . . ?
O3 C3 C4 C8 -6.1(3) . . . . ?
C7 C3 C4 C8 167.50(17) . . . . ?
Fe1 C3 C4 C8 123.71(19) . . . . ?
O3 C3 C4 Fe1 -129.8(2) . . . . ?
C7 C3 C4 Fe1 43.79(13) . . . . ?
C2 Fe1 C4 C5 61.0(3) . . . . ?
C1 Fe1 C4 C5 -82.60(12) . . . . ?
C34 Fe1 C4 C5 -179.66(12) . . . . ?
C6 Fe1 C4 C5 37.39(11) . . . . ?
C7 Fe1 C4 C5 80.99(12) . . . . ?
C3 Fe1 C4 C5 112.01(16) . . . . ?
C2 Fe1 C4 C8 -176.5(3) . . . . ?
C1 Fe1 C4 C8 39.89(17) . . . . ?
C34 Fe1 C4 C8 -57.17(16) . . . . ?
C6 Fe1 C4 C8 159.88(18) . . . . ?
C7 Fe1 C4 C8 -156.53(18) . . . . ?
C5 Fe1 C4 C8 122.5(2) . . . . ?
C3 Fe1 C4 C8 -125.5(2) . . . . ?
C2 Fe1 C4 C3 -51.0(3) . . . . ?
C1 Fe1 C4 C3 165.38(12) . . . . ?
C34 Fe1 C4 C3 68.33(12) . . . . ?
C6 Fe1 C4 C3 -74.62(11) . . . . ?
C7 Fe1 C4 C3 -31.03(11) . . . . ?
C5 Fe1 C4 C3 -112.01(16) . . . . ?
C8 C4 C5 C6 -175.51(18) . . . . ?
C3 C4 C5 C6 13.7(2) . . . . ?
Fe1 C4 C5 C6 -59.73(13) . . . . ?
C8 C4 C5 C14 9.5(3) . . . . ?
C3 C4 C5 C14 -161.21(18) . . . . ?
Fe1 C4 C5 C14 125.34(19) . . . . ?
C8 C4 C5 Fe1 -115.79(19) . . . . ?
C3 C4 C5 Fe1 73.46(13) . . . . ?
C2 Fe1 C5 C6 -41.65(16) . . . . ?
C1 Fe1 C5 C6 -137.79(12) . . . . ?
C34 Fe1 C5 C6 119.82(13) . . . . ?
C7 Fe1 C5 C6 38.05(11) . . . . ?
C4 Fe1 C5 C6 119.36(16) . . . . ?
C3 Fe1 C5 C6 79.53(11) . . . . ?
C2 Fe1 C5 C4 -161.01(13) . . . . ?
C1 Fe1 C5 C4 102.85(12) . . . . ?
C34 Fe1 C5 C4 0.46(16) . . . . ?
C6 Fe1 C5 C4 -119.36(16) . . . . ?
C7 Fe1 C5 C4 -81.31(12) . . . . ?
C3 Fe1 C5 C4 -39.83(11) . . . . ?
C2 Fe1 C5 C14 77.8(2) . . . . ?
C1 Fe1 C5 C14 -18.33(19) . . . . ?
C34 Fe1 C5 C14 -120.72(18) . . . . ?
C6 Fe1 C5 C14 119.5(2) . . . . ?
C7 Fe1 C5 C14 157.5(2) . . . . ?
C4 Fe1 C5 C14 -121.2(2) . . . . ?
C3 Fe1 C5 C14 -161.0(2) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C14 C5 C6 C7 174.96(17) . . . . ?
Fe1 C5 C6 C7 -60.35(13) . . . . ?
C4 C5 C6 C21 -172.30(17) . . . . ?
C14 C5 C6 C21 2.7(3) . . . . ?
Fe1 C5 C6 C21 127.38(18) . . . . ?
C4 C5 C6 Fe1 60.32(13) . . . . ?
C14 C5 C6 Fe1 -124.69(19) . . . . ?
C2 Fe1 C6 C7 -92.56(13) . . . . ?
C1 Fe1 C6 C7 170.25(12) . . . . ?
C34 Fe1 C6 C7 15.60(17) . . . . ?
C5 Fe1 C6 C7 118.15(16) . . . . ?
C4 Fe1 C6 C7 80.86(12) . . . . ?
C3 Fe1 C6 C7 39.19(11) . . . . ?
C2 Fe1 C6 C5 149.29(12) . . . . ?
C1 Fe1 C6 C5 52.10(14) . . . . ?
C34 Fe1 C6 C5 -102.56(14) . . . . ?
C7 Fe1 C6 C5 -118.15(16) . . . . ?
C4 Fe1 C6 C5 -37.29(11) . . . . ?
C3 Fe1 C6 C5 -78.97(11) . . . . ?
C2 Fe1 C6 C21 29.88(19) . . . . ?
C1 Fe1 C6 C21 -67.3(2) . . . . ?
C34 Fe1 C6 C21 138.04(17) . . . . ?
C7 Fe1 C6 C21 122.4(2) . . . . ?
C5 Fe1 C6 C21 -119.4(2) . . . . ?
C4 Fe1 C6 C21 -156.7(2) . . . . ?
C3 Fe1 C6 C21 161.6(2) . . . . ?
C5 C6 C7 C3 -13.9(2) . . . . ?
C21 C6 C7 C3 158.11(18) . . . . ?
Fe1 C6 C7 C3 -74.36(13) . . . . ?
C5 C6 C7 C28 -175.96(18) . . . . ?
C21 C6 C7 C28 -3.9(3) . . . . ?
Fe1 C6 C7 C28 123.6(2) . . . . ?
C5 C6 C7 Fe1 60.45(13) . . . . ?
C21 C6 C7 Fe1 -127.52(19) . . . . ?
O3 C3 C7 C6 -164.50(19) . . . . ?
C4 C3 C7 C6 21.6(2) . . . . ?
Fe1 C3 C7 C6 65.86(13) . . . . ?
O3 C3 C7 C28 -0.8(3) . . . . ?
C4 C3 C7 C28 -174.70(17) . . . . ?
Fe1 C3 C7 C28 -130.46(19) . . . . ?
O3 C3 C7 Fe1 129.6(2) . . . . ?
C4 C3 C7 Fe1 -44.24(13) . . . . ?
C2 Fe1 C7 C6 92.87(12) . . . . ?
C1 Fe1 C7 C6 -25.5(3) . . . . ?
C34 Fe1 C7 C6 -169.59(12) . . . . ?
C5 Fe1 C7 C6 -38.02(11) . . . . ?
C4 Fe1 C7 C6 -81.53(12) . . . . ?
C3 Fe1 C7 C6 -112.78(16) . . . . ?
C2 Fe1 C7 C3 -154.35(12) . . . . ?
C1 Fe1 C7 C3 87.3(3) . . . . ?
C34 Fe1 C7 C3 -56.82(12) . . . . ?
C6 Fe1 C7 C3 112.78(16) . . . . ?
C5 Fe1 C7 C3 74.75(11) . . . . ?
C4 Fe1 C7 C3 31.25(11) . . . . ?
C2 Fe1 C7 C28 -30.85(18) . . . . ?
C1 Fe1 C7 C28 -149.2(2) . . . . ?
C34 Fe1 C7 C28 66.68(18) . . . . ?
C6 Fe1 C7 C28 -123.7(2) . . . . ?
C5 Fe1 C7 C28 -161.75(19) . . . . ?
C4 Fe1 C7 C28 154.74(19) . . . . ?
C3 Fe1 C7 C28 123.5(2) . . . . ?
C5 C4 C8 C9 -158.66(19) . . . . ?
C3 C4 C8 C9 10.6(3) . . . . ?
Fe1 C4 C8 C9 113.31(18) . . . . ?
C5 C4 C8 C13 23.8(3) . . . . ?
C3 C4 C8 C13 -166.98(18) . . . . ?
Fe1 C4 C8 C13 -64.3(2) . . . . ?
C13 C8 C9 C10 -0.8(3) . . . . ?
C4 C8 C9 C10 -178.51(19) . . . . ?
C8 C9 C10 C11 -1.3(3) . . . . ?
C9 C10 C11 C12 1.7(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C8 -2.1(3) . . . . ?
C9 C8 C13 C12 2.5(3) . . . . ?
C4 C8 C13 C12 -179.91(18) . . . . ?
C6 C5 C14 C15 -127.8(2) . . . . ?
C4 C5 C14 C15 46.3(3) . . . . ?
Fe1 C5 C14 C15 140.28(16) . . . . ?
C6 C5 C14 C19 51.6(3) . . . . ?
C4 C5 C14 C19 -134.3(2) . . . . ?
Fe1 C5 C14 C19 -40.3(3) . . . . ?
C19 C14 C15 C16 2.9(3) . . . . ?
C5 C14 C15 C16 -177.67(18) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C16 C17 O4 177.65(19) . . . . ?
C15 C16 C17 C18 -2.1(3) . . . . ?
O4 C17 C18 C19 -176.70(18) . . . . ?
C16 C17 C18 C19 3.0(3) . . . . ?
C17 C18 C19 C14 -1.0(3) . . . . ?
C15 C14 C19 C18 -1.9(3) . . . . ?
C5 C14 C19 C18 178.67(18) . . . . ?
C7 C6 C21 C22 -126.6(2) . . . . ?
C5 C6 C21 C22 44.1(3) . . . . ?
Fe1 C6 C21 C22 137.77(17) . . . . ?
C7 C6 C21 C26 50.9(3) . . . . ?
C5 C6 C21 C26 -138.3(2) . . . . ?
Fe1 C6 C21 C26 -44.7(3) . . . . ?
C26 C21 C22 C23 2.3(3) . . . . ?
C6 C21 C22 C23 179.94(18) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 O5 178.36(18) . . . . ?
C22 C23 C24 C25 -2.0(3) . . . . ?
O5 C24 C25 C26 -178.31(17) . . . . ?
C23 C24 C25 C26 2.0(3) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C22 C21 C26 C25 -2.2(3) . . . . ?
C6 C21 C26 C25 -179.83(18) . . . . ?
C6 C7 C28 C29 -140.4(2) . . . . ?
C3 C7 C28 C29 59.5(3) . . . . ?
Fe1 C7 C28 C29 -46.4(3) . . . . ?
C6 C7 C28 C33 44.8(3) . . . . ?
C3 C7 C28 C33 -115.3(2) . . . . ?
Fe1 C7 C28 C33 138.82(17) . . . . ?
C33 C28 C29 C30 0.6(3) . . . . ?
C7 C28 C29 C30 -174.28(19) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C29 C30 C31 C32 -1.2(3) . . . . ?
C30 C31 C32 C33 0.8(3) . . . . ?
C31 C32 C33 C28 0.3(3) . . . . ?
C29 C28 C33 C32 -1.0(3) . . . . ?
C7 C28 C33 C32 173.87(19) . . . . ?
C2 Fe1 C34 O34 143(4) . . . . ?
C1 Fe1 C34 O34 -124(4) . . . . ?
C6 Fe1 C34 O34 35(4) . . . . ?
C7 Fe1 C34 O34 45(4) . . . . ?
C5 Fe1 C34 O34 -23(4) . . . . ?
C4 Fe1 C34 O34 -22(4) . . . . ?
C3 Fe1 C34 O34 13(4) . . . . ?
C16 C17 O4 C20 -6.5(3) . . . . ?
C18 C17 O4 C20 173.20(18) . . . . ?
C23 C24 O5 C27 2.5(3) . . . . ?
C25 C24 O5 C27 -177.18(18) . . . . ?
C51 C52 C53 C53 -171.8(2) . . . 3_666 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.714
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_7a
_database_code_depnum_ccdc_archive 'CCDC 1416718'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H54 Fe N2 O6'
_chemical_formula_weight         810.78

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)/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                   9.4831(7)
_cell_length_b                   23.5286(19)
_cell_length_c                   19.2990(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.518(4)
_cell_angle_gamma                90.00
_cell_volume                     4186.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.2215
_cell_measurement_theta_max      28.8195

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9041
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1631 (selected reflections only, before parameter refinement)
 R(int) =  0.0898 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            64046
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8231
_reflns_number_gt                7230
_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): 
 eqiv $1 1+x, y, z
 eqiv $2 1.5+x, 1.5-y, 1.5+z
 eqiv $3 1.5+x, 0.5-y, 0.5+z
 dfix -2.11 .01 h27b h11d h33 h11c h11 h11d_$2 h11 h11c_$2 h27b h11b
 dfix -2.11 .01 h11 h11d_$3 h33 h11c_$1
 same o101 c105 < c102
 same o111 > c115
 simu .01 o101 > c115
 dfix 1.43 o101 c102 o101 c105
 dfix 1.53 c102 c103 c103 c104 c104 c105
 dfix 1.43 o111 c112 o111 c115
 dfix 1.53 c112 c113 c113 c114 c114 c115
 same c206 < c201
 same c211 > c216
 simu .01 c201 > c216
 dfix 1.53 c201 c202 c202 c203 c203 c204 c204 c205 c205 c206
 dfix 1.53 c211 c212 c212 c213 c213 c214 c214 c215 c215 c216
;

_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)+(0.1029P)²+9.9609P] 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         8231
_refine_ls_number_parameters     505
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1870
_refine_ls_wR_factor_gt          0.1792
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.075
_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 0.68853(4) 0.135323(17) 0.54583(2) 0.01389(15) Uani 1 1 d . . .
C1 C 0.6723(3) 0.10594(14) 0.62714(17) 0.0206(6) Uani 1 1 d . . .
C2 C 0.4995(3) 0.14709(13) 0.52405(17) 0.0179(6) Uani 1 1 d . . .
O1 O 0.6564(3) 0.08628(12) 0.67935(13) 0.0317(6) Uani 1 1 d . . .
O2 O 0.3785(2) 0.15690(10) 0.51661(13) 0.0258(5) Uani 1 1 d . . .
O3 O 0.9978(2) 0.11907(9) 0.49435(12) 0.0186(4) Uani 1 1 d . . .
O4 O 0.7544(2) 0.34161(11) 0.82288(12) 0.0247(5) Uani 1 1 d . . .
O5 O 0.3104(3) 0.38776(12) 0.40160(16) 0.0410(7) Uani 1 1 d . . .
C3 C 0.9103(3) 0.15090(12) 0.51451(16) 0.0152(6) Uani 1 1 d . . .
C4 C 0.9060(3) 0.16689(13) 0.58728(16) 0.0158(6) Uani 1 1 d . . .
C5 C 0.7939(3) 0.20918(12) 0.58385(16) 0.0155(6) Uani 1 1 d . . .
C6 C 0.7219(3) 0.21737(13) 0.51008(16) 0.0159(6) Uani 1 1 d . . .
C7 C 0.7824(3) 0.17783(13) 0.46837(16) 0.0155(6) Uani 1 1 d . . .
C8 C 1.0203(3) 0.15157(13) 0.65088(16) 0.0175(6) Uani 1 1 d . . .
C9 C 1.1614(3) 0.14319(14) 0.64297(18) 0.0221(7) Uani 1 1 d . . .
H9 H 1.1818 0.1468 0.5973 0.027 Uiso 1 1 calc R . .
C10 C 1.2726(4) 0.12949(16) 0.7017(2) 0.0300(8) Uani 1 1 d . . .
H10 H 1.3684 0.1241 0.6958 0.036 Uiso 1 1 calc R . .
C11 C 1.2447(4) 0.12361(17) 0.7684(2) 0.0333(8) Uani 1 1 d . . .
H11 H 1.3206 0.1135 0.8081 0.040 Uiso 1 1 calc RD . .
C12 C 1.1054(4) 0.13251(16) 0.77730(19) 0.0300(8) Uani 1 1 d . . .
H12 H 1.0857 0.1291 0.8232 0.036 Uiso 1 1 calc R . .
C13 C 0.9951(3) 0.14643(15) 0.71892(18) 0.0226(7) Uani 1 1 d . . .
H13 H 0.9000 0.1526 0.7254 0.027 Uiso 1 1 calc R . .
C14 C 0.7746(3) 0.24409(13) 0.64529(16) 0.0162(6) Uani 1 1 d . . .
C15 C 0.8903(3) 0.27706(14) 0.68212(17) 0.0197(6) Uani 1 1 d . . .
H15 H 0.9785 0.2771 0.6668 0.024 Uiso 1 1 calc R . .
C16 C 0.8801(3) 0.30948(14) 0.74004(17) 0.0207(6) Uani 1 1 d . . .
H16 H 0.9607 0.3314 0.7643 0.025 Uiso 1 1 calc R . .
C17 C 0.7512(3) 0.31007(13) 0.76311(16) 0.0190(6) Uani 1 1 d . . .
C18 C 0.6339(3) 0.27857(14) 0.72695(17) 0.0203(6) Uani 1 1 d . . .
H18 H 0.5454 0.2792 0.7420 0.024 Uiso 1 1 calc R . .
C19 C 0.6461(3) 0.24586(14) 0.66833(17) 0.0197(6) Uani 1 1 d . . .
H19 H 0.5650 0.2244 0.6436 0.024 Uiso 1 1 calc R . .
C20 C 0.6290(4) 0.3410(2) 0.8517(2) 0.0359(9) Uani 1 1 d . . .
H20A H 0.6457 0.3653 0.8941 0.054 Uiso 1 1 calc R . .
H20B H 0.6097 0.3021 0.8648 0.054 Uiso 1 1 calc R . .
H20C H 0.5455 0.3553 0.8160 0.054 Uiso 1 1 calc R . .
C21 C 0.6112(3) 0.26112(13) 0.48168(16) 0.0177(6) Uani 1 1 d . . .
C22 C 0.4967(3) 0.25004(14) 0.42347(17) 0.0199(6) Uani 1 1 d . . .
H22 H 0.4880 0.2132 0.4027 0.024 Uiso 1 1 calc R . .
C23 C 0.3955(3) 0.29100(15) 0.39498(18) 0.0243(7) Uani 1 1 d . . .
H23 H 0.3187 0.2823 0.3551 0.029 Uiso 1 1 calc R . .
C24 C 0.4064(4) 0.34487(15) 0.4249(2) 0.0281(7) Uani 1 1 d . . .
C25 C 0.5206(4) 0.35723(15) 0.4821(2) 0.0314(8) Uani 1 1 d . . .
H25 H 0.5298 0.3943 0.5021 0.038 Uiso 1 1 calc R . .
C26 C 0.6212(4) 0.31592(14) 0.51027(19) 0.0248(7) Uani 1 1 d . . .
H26 H 0.6986 0.3249 0.5498 0.030 Uiso 1 1 calc R . .
C27 C 0.1933(5) 0.3762(2) 0.3430(2) 0.0445(11) Uani 1 1 d . . .
H27A H 0.1326 0.4102 0.3315 0.067 Uiso 1 1 calc R . .
H27B H 0.1351 0.3449 0.3552 0.067 Uiso 1 1 calc RD . .
H27C H 0.2309 0.3653 0.3017 0.067 Uiso 1 1 calc R . .
C28 C 0.7627(3) 0.17454(14) 0.38983(16) 0.0174(6) Uani 1 1 d . . .
C29 C 0.7684(3) 0.12193(14) 0.35717(17) 0.0209(6) Uani 1 1 d . . .
H29 H 0.7777 0.0881 0.3848 0.025 Uiso 1 1 calc R . .
C30 C 0.7607(3) 0.11861(16) 0.28440(18) 0.0260(7) Uani 1 1 d . . .
H30 H 0.7615 0.0825 0.2626 0.031 Uiso 1 1 calc R . .
C31 C 0.7517(3) 0.16715(17) 0.24363(18) 0.0277(8) Uani 1 1 d . . .
H31 H 0.7468 0.1646 0.1940 0.033 Uiso 1 1 calc R . .
C32 C 0.7500(3) 0.21985(16) 0.27588(18) 0.0259(7) Uani 1 1 d . . .
H32 H 0.7456 0.2535 0.2483 0.031 Uiso 1 1 calc R . .
C33 C 0.7548(3) 0.22350(14) 0.34801(17) 0.0208(6) Uani 1 1 d . . .
H33 H 0.7526 0.2598 0.3694 0.025 Uiso 1 1 calc RD . .
C34 C 0.6912(3) 0.05918(13) 0.50251(16) 0.0154(6) Uani 1 1 d . . .
N1 N 0.7879(3) 0.01662(11) 0.52326(14) 0.0176(5) Uani 1 1 d . . .
N2 N 0.5990(3) 0.03820(11) 0.44320(14) 0.0173(5) Uani 1 1 d . . .
C35 C 0.7598(3) -0.02894(13) 0.47706(18) 0.0223(7) Uani 1 1 d . . .
H35 H 0.8137 -0.0632 0.4802 0.027 Uiso 1 1 calc R . .
C36 C 0.6413(3) -0.01519(13) 0.42696(18) 0.0218(6) Uani 1 1 d . . .
H36 H 0.5950 -0.0380 0.3876 0.026 Uiso 1 1 calc R . .
C37 C 0.9073(3) 0.01620(14) 0.58664(18) 0.0229(7) Uani 1 1 d . . .
H37A H 0.9606 -0.0197 0.5888 0.034 Uiso 1 1 calc R . .
H37B H 0.8686 0.0200 0.6293 0.034 Uiso 1 1 calc R . .
H37C H 0.9728 0.0480 0.5844 0.034 Uiso 1 1 calc R . .
C38 C 0.4746(3) 0.06695(14) 0.39948(17) 0.0219(7) Uani 1 1 d . . .
H38A H 0.4276 0.0421 0.3601 0.033 Uiso 1 1 calc R . .
H38B H 0.5063 0.1020 0.3802 0.033 Uiso 1 1 calc R . .
H38C H 0.4056 0.0763 0.4285 0.033 Uiso 1 1 calc R . .
O101 O 0.2301(10) 0.3469(4) 0.5679(5) 0.119(3) Uiso 0.715(7) 1 d PDU A 1
C102 C 0.0890(11) 0.3666(4) 0.5280(7) 0.093(3) Uiso 0.715(7) 1 d PDU A 1
H10A H 0.0356 0.3855 0.5599 0.112 Uiso 0.715(7) 1 calc PR A 1
H10B H 0.0997 0.3938 0.4903 0.112 Uiso 0.715(7) 1 calc PR A 1
C103 C 0.0152(10) 0.3166(4) 0.4974(6) 0.085(2) Uiso 0.715(7) 1 d PDU A 1
H10C H -0.0424 0.3250 0.4487 0.102 Uiso 0.715(7) 1 calc PR A 1
H10D H -0.0523 0.3039 0.5264 0.102 Uiso 0.715(7) 1 calc PR A 1
C104 C 0.1204(10) 0.2710(4) 0.4944(5) 0.082(3) Uiso 0.715(7) 1 d PDU A 1
H10E H 0.0793 0.2329 0.4990 0.099 Uiso 0.715(7) 1 calc PR A 1
H10F H 0.1554 0.2728 0.4500 0.099 Uiso 0.715(7) 1 calc PR A 1
C105 C 0.2316(10) 0.2854(4) 0.5553(5) 0.074(2) Uiso 0.715(7) 1 d PDU A 1
H10G H 0.3271 0.2739 0.5475 0.088 Uiso 0.715(7) 1 calc PR A 1
H10H H 0.2157 0.2647 0.5975 0.088 Uiso 0.715(7) 1 calc PR A 1
O111 O 0.140(2) 0.3053(9) 0.5381(10) 0.112(4) Uiso 0.285(7) 1 d PDU A 2
C112 C 0.053(2) 0.2907(7) 0.4693(9) 0.107(5) Uiso 0.285(7) 1 d PDU A 2
H11A H 0.0037 0.2540 0.4717 0.128 Uiso 0.285(7) 1 calc PR A 2
H11B H 0.1159 0.2867 0.4351 0.128 Uiso 0.285(7) 1 calc PRD A 2
C113 C -0.0517(11) 0.3347(5) 0.4461(5) 0.121(6) Uiso 0.285(7) 1 d PDU A 2
H11C H -0.1492 0.3193 0.4453 0.146 Uiso 0.285(7) 1 calc PRD A 2
H11D H -0.0504 0.3453 0.3966 0.146 Uiso 0.285(7) 1 calc PRD A 2
C114 C -0.030(3) 0.3853(8) 0.4895(12) 0.110(5) Uiso 0.285(7) 1 d PDU A 2
H11E H -0.1207 0.4005 0.4987 0.132 Uiso 0.285(7) 1 calc PR A 2
H11F H 0.0230 0.4154 0.4700 0.132 Uiso 0.285(7) 1 calc PR A 2
C115 C 0.061(4) 0.3567(12) 0.5519(12) 0.110(5) Uiso 0.285(7) 1 d PDU A 2
H11G H -0.0010 0.3462 0.5844 0.132 Uiso 0.285(7) 1 calc PR A 2
H11H H 0.1338 0.3844 0.5773 0.132 Uiso 0.285(7) 1 calc PR A 2
C201 C -0.4149(12) 0.9699(6) 0.8028(8) 0.099(4) Uiso 0.598(8) 1 d PDU B 1
H20D H -0.4817 0.9807 0.7579 0.149 Uiso 0.598(8) 1 calc PR B 1
H20E H -0.4219 0.9975 0.8399 0.149 Uiso 0.598(8) 1 calc PR B 1
H20F H -0.4406 0.9320 0.8172 0.149 Uiso 0.598(8) 1 calc PR B 1
C202 C -0.2546(10) 0.9689(5) 0.7924(6) 0.073(3) Uiso 0.598(8) 1 d PDU B 1
H20G H -0.2517 0.9407 0.7547 0.087 Uiso 0.598(8) 1 calc PR B 1
H20H H -0.2360 1.0065 0.7734 0.087 Uiso 0.598(8) 1 calc PR B 1
C203 C -0.1287(16) 0.9561(10) 0.8545(9) 0.140(5) Uiso 0.598(8) 1 d PDU B 1
H20I H -0.1269 0.9166 0.8723 0.168 Uiso 0.598(8) 1 calc PR B 1
H20J H -0.1161 0.9839 0.8939 0.168 Uiso 0.598(8) 1 calc PR B 1
C204 C -0.0295(19) 0.9664(11) 0.8036(10) 0.164(5) Uiso 0.598(8) 1 d PDU B 1
H20K H -0.0293 0.9333 0.7719 0.197 Uiso 0.598(8) 1 calc PR B 1
H20L H -0.0590 1.0007 0.7741 0.197 Uiso 0.598(8) 1 calc PR B 1
C205 C 0.116(2) 0.9743(11) 0.8537(11) 0.170(5) Uiso 0.598(8) 1 d PDU B 1
H20M H 0.1744 0.9951 0.8257 0.203 Uiso 0.598(8) 1 calc PR B 1
H20N H 0.1578 0.9357 0.8612 0.203 Uiso 0.598(8) 1 calc PR B 1
C206 C 0.154(3) 1.0026(11) 0.9286(11) 0.176(7) Uiso 0.598(8) 1 d PDU B 1
H20O H 0.2591 1.0045 0.9460 0.264 Uiso 0.598(8) 1 calc PR B 1
H20P H 0.1125 0.9799 0.9617 0.264 Uiso 0.598(8) 1 calc PR B 1
H20Q H 0.1128 1.0410 0.9254 0.264 Uiso 0.598(8) 1 calc PR B 1
C211 C 0.300(3) 1.0250(13) 0.9494(14) 0.144(9) Uiso 0.402(8) 1 d PDU B 2
H21A H 0.4024 1.0183 0.9498 0.215 Uiso 0.402(8) 1 calc PR B 2
H21B H 0.2821 1.0140 0.9955 0.215 Uiso 0.402(8) 1 calc PR B 2
H21C H 0.2777 1.0654 0.9407 0.215 Uiso 0.402(8) 1 calc PR B 2
C212 C 0.202(3) 0.9889(15) 0.8890(19) 0.178(7) Uiso 0.402(8) 1 d PDU B 2
H21D H 0.2289 0.9994 0.8441 0.214 Uiso 0.402(8) 1 calc PR B 2
H21E H 0.2314 0.9487 0.8987 0.214 Uiso 0.402(8) 1 calc PR B 2
C213 C 0.035(3) 0.9903(10) 0.8736(19) 0.158(6) Uiso 0.402(8) 1 d PDU B 2
H21F H 0.0015 0.9981 0.9177 0.189 Uiso 0.402(8) 1 calc PR B 2
H21G H -0.0052 1.0199 0.8378 0.189 Uiso 0.402(8) 1 calc PR B 2
C214 C -0.012(2) 0.9307(10) 0.8448(15) 0.128(5) Uiso 0.402(8) 1 d PDU B 2
H21H H -0.0027 0.9253 0.7952 0.153 Uiso 0.402(8) 1 calc PR B 2
H21I H 0.0400 0.9001 0.8757 0.153 Uiso 0.402(8) 1 calc PR B 2
C215 C -0.1697(19) 0.9357(10) 0.8495(13) 0.099(5) Uiso 0.402(8) 1 d PDU B 2
H21J H -0.2111 0.9271 0.7986 0.119 Uiso 0.402(8) 1 calc PR B 2
H21K H -0.1726 0.8985 0.8731 0.119 Uiso 0.402(8) 1 calc PR B 2
C216 C -0.310(2) 0.9573(12) 0.8640(15) 0.135(8) Uiso 0.402(8) 1 d PDU B 2
H21L H -0.3576 0.9266 0.8841 0.202 Uiso 0.402(8) 1 calc PR B 2
H21M H -0.3737 0.9705 0.8194 0.202 Uiso 0.402(8) 1 calc PR B 2
H21N H -0.2892 0.9889 0.8980 0.202 Uiso 0.402(8) 1 calc PR B 2


_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 C1 1.754(3) . ?
Fe1 C2 1.765(3) . ?
Fe1 C34 1.980(3) . ?
Fe1 C5 2.053(3) . ?
Fe1 C6 2.099(3) . ?
Fe1 C7 2.156(3) . ?
Fe1 C4 2.162(3) . ?
Fe1 C3 2.348(3) . ?
C1 O1 1.150(4) . ?
C2 O2 1.146(4) . ?
O3 C3 1.246(4) . ?
O4 C17 1.366(4) . ?
O4 C20 1.426(4) . ?
O5 C24 1.363(4) . ?
O5 C27 1.414(5) . ?
C3 C4 1.464(4) . ?
C3 C7 1.470(4) . ?
C4 C5 1.446(4) . ?
C4 C8 1.480(4) . ?
C5 C6 1.441(4) . ?
C5 C14 1.488(4) . ?
C6 C7 1.435(4) . ?
C6 C21 1.481(4) . ?
C7 C28 1.485(4) . ?
C8 C13 1.394(4) . ?
C8 C9 1.397(4) . ?
C9 C10 1.394(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.393(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C18 C19 1.395(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.392(4) . ?
C21 C26 1.397(5) . ?
C22 C23 1.380(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(5) . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.396(5) . ?
C28 C33 1.398(4) . ?
C29 C30 1.391(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 N1 1.354(4) . ?
C34 N2 1.360(4) . ?
N1 C35 1.380(4) . ?
N1 C37 1.460(4) . ?
N2 C36 1.377(4) . ?
N2 C38 1.448(4) . ?
C35 C36 1.339(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O101 C102 1.455(10) . ?
O101 C105 1.469(10) . ?
C102 C103 1.425(10) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 C104 1.475(11) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 C105 1.424(10) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
O111 C112 1.430(13) . ?
O111 C115 1.475(13) . ?
C112 C113 1.434(13) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.443(14) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C114 C115 1.469(13) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C201 C202 1.579(11) . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C202 C203 1.511(13) . ?
C202 H20G 0.9900 . ?
C202 H20H 0.9900 . ?
C203 C204 1.530(14) . ?
C203 H20I 0.9900 . ?
C203 H20J 0.9900 . ?
C204 C205 1.497(13) . ?
C204 H20K 0.9900 . ?
C204 H20L 0.9900 . ?
C205 C206 1.556(13) . ?
C205 H20M 0.9900 . ?
C205 H20N 0.9900 . ?
C206 H20O 0.9800 . ?
C206 H20P 0.9800 . ?
C206 H20Q 0.9800 . ?
C211 C212 1.562(14) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 C213 1.547(14) . ?
C212 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C213 C214 1.538(15) . ?
C213 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C214 C215 1.520(13) . ?
C214 H21H 0.9900 . ?
C214 H21I 0.9900 . ?
C215 C216 1.509(13) . ?
C215 H21J 0.9900 . ?
C215 H21K 0.9900 . ?
C216 H21L 0.9800 . ?
C216 H21M 0.9800 . ?
C216 H21N 0.9800 . ?

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
C1 Fe1 C2 88.75(14) . . ?
C1 Fe1 C34 91.93(13) . . ?
C2 Fe1 C34 98.85(13) . . ?
C1 Fe1 C5 98.70(13) . . ?
C2 Fe1 C5 109.56(13) . . ?
C34 Fe1 C5 149.75(12) . . ?
C1 Fe1 C6 135.09(13) . . ?
C2 Fe1 C6 90.02(13) . . ?
C34 Fe1 C6 132.51(12) . . ?
C5 Fe1 C6 40.59(11) . . ?
C1 Fe1 C7 160.03(13) . . ?
C2 Fe1 C7 108.85(13) . . ?
C34 Fe1 C7 94.51(11) . . ?
C5 Fe1 C7 67.04(11) . . ?
C6 Fe1 C7 39.38(11) . . ?
C1 Fe1 C4 94.60(13) . . ?
C2 Fe1 C4 149.57(13) . . ?
C34 Fe1 C4 111.22(12) . . ?
C5 Fe1 C4 40.04(11) . . ?
C6 Fe1 C4 66.51(11) . . ?
C7 Fe1 C4 65.45(11) . . ?
C1 Fe1 C3 124.26(13) . . ?
C2 Fe1 C3 146.61(12) . . ?
C34 Fe1 C3 86.09(11) . . ?
C5 Fe1 C3 64.51(11) . . ?
C6 Fe1 C3 63.83(11) . . ?
C7 Fe1 C3 37.78(10) . . ?
C4 Fe1 C3 37.58(10) . . ?
O1 C1 Fe1 177.5(3) . . ?
O2 C2 Fe1 173.2(3) . . ?
C17 O4 C20 117.9(3) . . ?
C24 O5 C27 117.4(3) . . ?
O3 C3 C4 128.6(3) . . ?
O3 C3 C7 125.8(3) . . ?
C4 C3 C7 105.5(2) . . ?
O3 C3 Fe1 133.5(2) . . ?
C4 C3 Fe1 64.27(15) . . ?
C7 C3 Fe1 64.01(15) . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 C8 126.4(3) . . ?
C3 C4 C8 123.7(3) . . ?
C5 C4 Fe1 65.91(16) . . ?
C3 C4 Fe1 78.14(16) . . ?
C8 C4 Fe1 132.3(2) . . ?
C6 C5 C4 108.1(3) . . ?
C6 C5 C14 126.5(3) . . ?
C4 C5 C14 124.7(3) . . ?
C6 C5 Fe1 71.43(16) . . ?
C4 C5 Fe1 74.05(17) . . ?
C14 C5 Fe1 127.7(2) . . ?
C7 C6 C5 108.0(3) . . ?
C7 C6 C21 125.8(3) . . ?
C5 C6 C21 126.1(3) . . ?
C7 C6 Fe1 72.47(17) . . ?
C5 C6 Fe1 67.98(16) . . ?
C21 C6 Fe1 127.8(2) . . ?
C6 C7 C3 108.7(3) . . ?
C6 C7 C28 129.4(3) . . ?
C3 C7 C28 119.0(3) . . ?
C6 C7 Fe1 68.15(16) . . ?
C3 C7 Fe1 78.21(17) . . ?
C28 C7 Fe1 135.2(2) . . ?
C13 C8 C9 118.1(3) . . ?
C13 C8 C4 123.3(3) . . ?
C9 C8 C4 118.6(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C8 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C19 C14 C15 117.6(3) . . ?
C19 C14 C5 123.4(3) . . ?
C15 C14 C5 119.0(3) . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
O4 C17 C18 125.1(3) . . ?
O4 C17 C16 115.2(3) . . ?
C18 C17 C16 119.7(3) . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 121.3(3) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.4(3) . . ?
C22 C21 C6 121.3(3) . . ?
C26 C21 C6 121.2(3) . . ?
C23 C22 C21 121.9(3) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
O5 C24 C25 116.4(3) . . ?
O5 C24 C23 124.1(3) . . ?
C25 C24 C23 119.5(3) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.2(3) . . ?
C29 C28 C7 119.9(3) . . ?
C33 C28 C7 121.5(3) . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.3(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 120.9(3) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
N1 C34 N2 103.8(3) . . ?
N1 C34 Fe1 128.3(2) . . ?
N2 C34 Fe1 127.9(2) . . ?
C34 N1 C35 111.6(3) . . ?
C34 N1 C37 126.3(3) . . ?
C35 N1 C37 122.1(3) . . ?
C34 N2 C36 111.0(3) . . ?
C34 N2 C38 126.6(3) . . ?
C36 N2 C38 122.3(3) . . ?
C36 C35 N1 106.4(3) . . ?
C36 C35 H35 126.8 . . ?
N1 C35 H35 126.8 . . ?
C35 C36 N2 107.2(3) . . ?
C35 C36 H36 126.4 . . ?
N2 C36 H36 126.4 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C102 O101 C105 105.7(8) . . ?
C103 C102 O101 104.9(8) . . ?
C103 C102 H10A 110.8 . . ?
O101 C102 H10A 110.8 . . ?
C103 C102 H10B 110.8 . . ?
O101 C102 H10B 110.8 . . ?
H10A C102 H10B 108.8 . . ?
C102 C103 C104 110.2(8) . . ?
C102 C103 H10C 109.6 . . ?
C104 C103 H10C 109.6 . . ?
C102 C103 H10D 109.6 . . ?
C104 C103 H10D 109.6 . . ?
H10C C103 H10D 108.1 . . ?
C105 C104 C103 99.9(7) . . ?
C105 C104 H10E 111.8 . . ?
C103 C104 H10E 111.8 . . ?
C105 C104 H10F 111.8 . . ?
C103 C104 H10F 111.8 . . ?
H10E C104 H10F 109.5 . . ?
C104 C105 O101 109.6(8) . . ?
C104 C105 H10G 109.7 . . ?
O101 C105 H10G 109.7 . . ?
C104 C105 H10H 109.7 . . ?
O101 C105 H10H 109.7 . . ?
H10G C105 H10H 108.2 . . ?
C112 O111 C115 99.3(14) . . ?
O111 C112 C113 108.8(13) . . ?
O111 C112 H11A 109.9 . . ?
C113 C112 H11A 109.9 . . ?
O111 C112 H11B 109.9 . . ?
C113 C112 H11B 109.9 . . ?
H11A C112 H11B 108.3 . . ?
C112 C113 C114 114.7(12) . . ?
C112 C113 H11C 108.6 . . ?
C114 C113 H11C 108.6 . . ?
C112 C113 H11D 108.6 . . ?
C114 C113 H11D 108.6 . . ?
H11C C113 H11D 107.6 . . ?
C113 C114 C115 94.4(12) . . ?
C113 C114 H11E 112.8 . . ?
C115 C114 H11E 112.8 . . ?
C113 C114 H11F 112.8 . . ?
C115 C114 H11F 112.8 . . ?
H11E C114 H11F 110.3 . . ?
C114 C115 O111 116.8(16) . . ?
C114 C115 H11G 108.1 . . ?
O111 C115 H11G 108.1 . . ?
C114 C115 H11H 108.1 . . ?
O111 C115 H11H 108.1 . . ?
H11G C115 H11H 107.3 . . ?
C202 C201 H20D 109.5 . . ?
C202 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C202 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C203 C202 C201 120.5(10) . . ?
C203 C202 H20G 107.2 . . ?
C201 C202 H20G 107.2 . . ?
C203 C202 H20H 107.2 . . ?
C201 C202 H20H 107.2 . . ?
H20G C202 H20H 106.8 . . ?
C202 C203 C204 87.2(12) . . ?
C202 C203 H20I 114.1 . . ?
C204 C203 H20I 114.1 . . ?
C202 C203 H20J 114.1 . . ?
C204 C203 H20J 114.1 . . ?
H20I C203 H20J 111.3 . . ?
C205 C204 C203 102.4(15) . . ?
C205 C204 H20K 111.3 . . ?
C203 C204 H20K 111.3 . . ?
C205 C204 H20L 111.3 . . ?
C203 C204 H20L 111.3 . . ?
H20K C204 H20L 109.2 . . ?
C204 C205 C206 129.2(18) . . ?
C204 C205 H20M 105.0 . . ?
C206 C205 H20M 105.0 . . ?
C204 C205 H20N 105.0 . . ?
C206 C205 H20N 105.0 . . ?
H20M C205 H20N 105.9 . . ?
C205 C206 H20O 109.5 . . ?
C205 C206 H20P 109.5 . . ?
H20O C206 H20P 109.5 . . ?
C205 C206 H20Q 109.5 . . ?
H20O C206 H20Q 109.5 . . ?
H20P C206 H20Q 109.5 . . ?
C212 C211 H21A 109.5 . . ?
C212 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C212 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C213 C212 C211 122(2) . . ?
C213 C212 H21D 106.7 . . ?
C211 C212 H21D 106.7 . . ?
C213 C212 H21E 106.7 . . ?
C211 C212 H21E 106.7 . . ?
H21D C212 H21E 106.6 . . ?
C214 C213 C212 104.3(17) . . ?
C214 C213 H21F 110.9 . . ?
C212 C213 H21F 110.9 . . ?
C214 C213 H21G 110.9 . . ?
C212 C213 H21G 110.9 . . ?
H21F C213 H21G 108.9 . . ?
C215 C214 C213 96.5(16) . . ?
C215 C214 H21H 112.5 . . ?
C213 C214 H21H 112.5 . . ?
C215 C214 H21I 112.5 . . ?
C213 C214 H21I 112.5 . . ?
H21H C214 H21I 110.0 . . ?
C216 C215 C214 163(2) . . ?
C216 C215 H21J 95.3 . . ?
C214 C215 H21J 95.3 . . ?
C216 C215 H21K 95.3 . . ?
C214 C215 H21K 95.3 . . ?
H21J C215 H21K 103.3 . . ?
C215 C216 H21L 109.5 . . ?
C215 C216 H21M 109.5 . . ?
H21L C216 H21M 109.5 . . ?
C215 C216 H21N 109.5 . . ?
H21L C216 H21N 109.5 . . ?
H21M C216 H21N 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
C2 Fe1 C1 O1 22(7) . . . . ?
C34 Fe1 C1 O1 -77(7) . . . . ?
C5 Fe1 C1 O1 132(7) . . . . ?
C6 Fe1 C1 O1 111(7) . . . . ?
C7 Fe1 C1 O1 175(100) . . . . ?
C4 Fe1 C1 O1 172(100) . . . . ?
C3 Fe1 C1 O1 -163(7) . . . . ?
C1 Fe1 C2 O2 47(2) . . . . ?
C34 Fe1 C2 O2 138(2) . . . . ?
C5 Fe1 C2 O2 -52(2) . . . . ?
C6 Fe1 C2 O2 -88(2) . . . . ?
C7 Fe1 C2 O2 -124(2) . . . . ?
C4 Fe1 C2 O2 -50(2) . . . . ?
C3 Fe1 C2 O2 -125(2) . . . . ?
C1 Fe1 C3 O3 76.4(3) . . . . ?
C2 Fe1 C3 O3 -113.4(3) . . . . ?
C34 Fe1 C3 O3 -13.3(3) . . . . ?
C5 Fe1 C3 O3 159.4(3) . . . . ?
C6 Fe1 C3 O3 -155.3(3) . . . . ?
C7 Fe1 C3 O3 -115.8(4) . . . . ?
C4 Fe1 C3 O3 119.9(4) . . . . ?
C1 Fe1 C3 C4 -43.5(2) . . . . ?
C2 Fe1 C3 C4 126.7(2) . . . . ?
C34 Fe1 C3 C4 -133.12(18) . . . . ?
C5 Fe1 C3 C4 39.54(17) . . . . ?
C6 Fe1 C3 C4 84.86(19) . . . . ?
C7 Fe1 C3 C4 124.3(2) . . . . ?
C1 Fe1 C3 C7 -167.80(19) . . . . ?
C2 Fe1 C3 C7 2.4(3) . . . . ?
C34 Fe1 C3 C7 102.53(18) . . . . ?
C5 Fe1 C3 C7 -84.81(19) . . . . ?
C6 Fe1 C3 C7 -39.49(17) . . . . ?
C4 Fe1 C3 C7 -124.3(2) . . . . ?
O3 C3 C4 C5 174.3(3) . . . . ?
C7 C3 C4 C5 -9.0(3) . . . . ?
Fe1 C3 C4 C5 -59.32(19) . . . . ?
O3 C3 C4 C8 7.0(5) . . . . ?
C7 C3 C4 C8 -176.2(3) . . . . ?
Fe1 C3 C4 C8 133.4(3) . . . . ?
O3 C3 C4 Fe1 -126.4(3) . . . . ?
C7 C3 C4 Fe1 50.35(19) . . . . ?
C1 Fe1 C4 C5 -98.05(19) . . . . ?
C2 Fe1 C4 C5 -2.7(3) . . . . ?
C34 Fe1 C4 C5 168.09(17) . . . . ?
C6 Fe1 C4 C5 39.65(17) . . . . ?
C7 Fe1 C4 C5 82.93(18) . . . . ?
C3 Fe1 C4 C5 116.7(2) . . . . ?
C1 Fe1 C4 C3 145.23(19) . . . . ?
C2 Fe1 C4 C3 -119.4(3) . . . . ?
C34 Fe1 C4 C3 51.37(19) . . . . ?
C5 Fe1 C4 C3 -116.7(2) . . . . ?
C6 Fe1 C4 C3 -77.06(18) . . . . ?
C7 Fe1 C4 C3 -33.79(16) . . . . ?
C1 Fe1 C4 C8 20.1(3) . . . . ?
C2 Fe1 C4 C8 115.5(3) . . . . ?
C34 Fe1 C4 C8 -73.7(3) . . . . ?
C5 Fe1 C4 C8 118.2(3) . . . . ?
C6 Fe1 C4 C8 157.8(3) . . . . ?
C7 Fe1 C4 C8 -158.9(3) . . . . ?
C3 Fe1 C4 C8 -125.1(4) . . . . ?
C3 C4 C5 C6 3.4(3) . . . . ?
C8 C4 C5 C6 170.3(3) . . . . ?
Fe1 C4 C5 C6 -63.78(19) . . . . ?
C3 C4 C5 C14 -167.6(3) . . . . ?
C8 C4 C5 C14 -0.8(5) . . . . ?
Fe1 C4 C5 C14 125.2(3) . . . . ?
C3 C4 C5 Fe1 67.2(2) . . . . ?
C8 C4 C5 Fe1 -126.0(3) . . . . ?
C1 Fe1 C5 C6 -157.31(18) . . . . ?
C2 Fe1 C5 C6 -65.5(2) . . . . ?
C34 Fe1 C5 C6 93.4(3) . . . . ?
C7 Fe1 C5 C6 37.28(16) . . . . ?
C4 Fe1 C5 C6 115.9(2) . . . . ?
C3 Fe1 C5 C6 78.78(17) . . . . ?
C1 Fe1 C5 C4 86.79(19) . . . . ?
C2 Fe1 C5 C4 178.56(18) . . . . ?
C34 Fe1 C5 C4 -22.5(3) . . . . ?
C6 Fe1 C5 C4 -115.9(2) . . . . ?
C7 Fe1 C5 C4 -78.62(18) . . . . ?
C3 Fe1 C5 C4 -37.12(16) . . . . ?
C1 Fe1 C5 C14 -35.0(3) . . . . ?
C2 Fe1 C5 C14 56.8(3) . . . . ?
C34 Fe1 C5 C14 -144.3(3) . . . . ?
C6 Fe1 C5 C14 122.3(3) . . . . ?
C7 Fe1 C5 C14 159.6(3) . . . . ?
C4 Fe1 C5 C14 -121.8(3) . . . . ?
C3 Fe1 C5 C14 -158.9(3) . . . . ?
C4 C5 C6 C7 3.7(3) . . . . ?
C14 C5 C6 C7 174.5(3) . . . . ?
Fe1 C5 C6 C7 -61.8(2) . . . . ?
C4 C5 C6 C21 -173.0(3) . . . . ?
C14 C5 C6 C21 -2.2(5) . . . . ?
Fe1 C5 C6 C21 121.5(3) . . . . ?
C4 C5 C6 Fe1 65.5(2) . . . . ?
C14 C5 C6 Fe1 -123.7(3) . . . . ?
C1 Fe1 C6 C7 151.2(2) . . . . ?
C2 Fe1 C6 C7 -120.58(18) . . . . ?
C34 Fe1 C6 C7 -18.5(2) . . . . ?
C5 Fe1 C6 C7 118.5(2) . . . . ?
C4 Fe1 C6 C7 79.36(18) . . . . ?
C3 Fe1 C6 C7 37.88(16) . . . . ?
C1 Fe1 C6 C5 32.7(3) . . . . ?
C2 Fe1 C6 C5 120.94(18) . . . . ?
C34 Fe1 C6 C5 -136.99(18) . . . . ?
C7 Fe1 C6 C5 -118.5(2) . . . . ?
C4 Fe1 C6 C5 -39.12(16) . . . . ?
C3 Fe1 C6 C5 -80.60(17) . . . . ?
C1 Fe1 C6 C21 -86.7(3) . . . . ?
C2 Fe1 C6 C21 1.5(3) . . . . ?
C34 Fe1 C6 C21 103.6(3) . . . . ?
C5 Fe1 C6 C21 -119.4(3) . . . . ?
C7 Fe1 C6 C21 122.1(3) . . . . ?
C4 Fe1 C6 C21 -158.6(3) . . . . ?
C3 Fe1 C6 C21 160.0(3) . . . . ?
C5 C6 C7 C3 -9.5(3) . . . . ?
C21 C6 C7 C3 167.3(3) . . . . ?
Fe1 C6 C7 C3 -68.4(2) . . . . ?
C5 C6 C7 C28 -169.8(3) . . . . ?
C21 C6 C7 C28 7.0(5) . . . . ?
Fe1 C6 C7 C28 131.3(3) . . . . ?
C5 C6 C7 Fe1 58.94(19) . . . . ?
C21 C6 C7 Fe1 -124.3(3) . . . . ?
O3 C3 C7 C6 -171.8(3) . . . . ?
C4 C3 C7 C6 11.3(3) . . . . ?
Fe1 C3 C7 C6 61.83(19) . . . . ?
O3 C3 C7 C28 -9.1(4) . . . . ?
C4 C3 C7 C28 174.0(3) . . . . ?
Fe1 C3 C7 C28 -135.5(3) . . . . ?
O3 C3 C7 Fe1 126.4(3) . . . . ?
C4 C3 C7 Fe1 -50.51(19) . . . . ?
C1 Fe1 C7 C6 -85.2(4) . . . . ?
C2 Fe1 C7 C6 65.5(2) . . . . ?
C34 Fe1 C7 C6 166.42(18) . . . . ?
C5 Fe1 C7 C6 -38.39(17) . . . . ?
C4 Fe1 C7 C6 -82.29(18) . . . . ?
C3 Fe1 C7 C6 -115.9(2) . . . . ?
C1 Fe1 C7 C3 30.7(5) . . . . ?
C2 Fe1 C7 C3 -178.63(18) . . . . ?
C34 Fe1 C7 C3 -77.67(18) . . . . ?
C5 Fe1 C7 C3 77.51(18) . . . . ?
C6 Fe1 C7 C3 115.9(2) . . . . ?
C4 Fe1 C7 C3 33.62(16) . . . . ?
C1 Fe1 C7 C28 150.3(4) . . . . ?
C2 Fe1 C7 C28 -59.1(3) . . . . ?
C34 Fe1 C7 C28 41.9(3) . . . . ?
C5 Fe1 C7 C28 -162.9(3) . . . . ?
C6 Fe1 C7 C28 -124.5(4) . . . . ?
C4 Fe1 C7 C28 153.2(3) . . . . ?
C3 Fe1 C7 C28 119.6(4) . . . . ?
C5 C4 C8 C13 40.8(5) . . . . ?
C3 C4 C8 C13 -154.3(3) . . . . ?
Fe1 C4 C8 C13 -48.4(4) . . . . ?
C5 C4 C8 C9 -137.6(3) . . . . ?
C3 C4 C8 C9 27.4(4) . . . . ?
Fe1 C4 C8 C9 133.2(3) . . . . ?
C13 C8 C9 C10 0.7(5) . . . . ?
C4 C8 C9 C10 179.1(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
C11 C12 C13 C8 0.3(6) . . . . ?
C9 C8 C13 C12 -1.0(5) . . . . ?
C4 C8 C13 C12 -179.4(3) . . . . ?
C6 C5 C14 C19 66.8(4) . . . . ?
C4 C5 C14 C19 -123.8(3) . . . . ?
Fe1 C5 C14 C19 -27.3(4) . . . . ?
C6 C5 C14 C15 -113.0(3) . . . . ?
C4 C5 C14 C15 56.3(4) . . . . ?
Fe1 C5 C14 C15 152.8(2) . . . . ?
C19 C14 C15 C16 1.2(5) . . . . ?
C5 C14 C15 C16 -178.9(3) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C20 O4 C17 C18 1.8(5) . . . . ?
C20 O4 C17 C16 -176.1(3) . . . . ?
C15 C16 C17 O4 177.2(3) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
O4 C17 C18 C19 -177.0(3) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
C15 C14 C19 C18 -1.1(5) . . . . ?
C5 C14 C19 C18 179.0(3) . . . . ?
C17 C18 C19 C14 0.1(5) . . . . ?
C7 C6 C21 C22 38.8(4) . . . . ?
C5 C6 C21 C22 -145.1(3) . . . . ?
Fe1 C6 C21 C22 -56.3(4) . . . . ?
C7 C6 C21 C26 -138.3(3) . . . . ?
C5 C6 C21 C26 37.8(4) . . . . ?
Fe1 C6 C21 C26 126.6(3) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
C6 C21 C22 C23 -177.8(3) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C27 O5 C24 C25 179.7(4) . . . . ?
C27 O5 C24 C23 -0.4(5) . . . . ?
C22 C23 C24 O5 -178.6(3) . . . . ?
C22 C23 C24 C25 1.3(5) . . . . ?
O5 C24 C25 C26 178.5(3) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C25 C26 C21 0.5(6) . . . . ?
C22 C21 C26 C25 0.5(5) . . . . ?
C6 C21 C26 C25 177.7(3) . . . . ?
C6 C7 C28 C29 -149.1(3) . . . . ?
C3 C7 C28 C29 52.3(4) . . . . ?
Fe1 C7 C28 C29 -50.9(4) . . . . ?
C6 C7 C28 C33 38.3(5) . . . . ?
C3 C7 C28 C33 -120.3(3) . . . . ?
Fe1 C7 C28 C33 136.5(3) . . . . ?
C33 C28 C29 C30 -2.5(4) . . . . ?
C7 C28 C29 C30 -175.3(3) . . . . ?
C28 C29 C30 C31 2.0(5) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C31 C32 C33 C28 0.6(5) . . . . ?
C29 C28 C33 C32 1.2(4) . . . . ?
C7 C28 C33 C32 173.9(3) . . . . ?
C1 Fe1 C34 N1 -60.9(3) . . . . ?
C2 Fe1 C34 N1 -149.9(3) . . . . ?
C5 Fe1 C34 N1 50.1(4) . . . . ?
C6 Fe1 C34 N1 111.9(3) . . . . ?
C7 Fe1 C34 N1 100.2(3) . . . . ?
C4 Fe1 C34 N1 34.8(3) . . . . ?
C3 Fe1 C34 N1 63.3(3) . . . . ?
C1 Fe1 C34 N2 121.8(3) . . . . ?
C2 Fe1 C34 N2 32.8(3) . . . . ?
C5 Fe1 C34 N2 -127.2(3) . . . . ?
C6 Fe1 C34 N2 -65.5(3) . . . . ?
C7 Fe1 C34 N2 -77.1(3) . . . . ?
C4 Fe1 C34 N2 -142.5(2) . . . . ?
C3 Fe1 C34 N2 -114.0(3) . . . . ?
N2 C34 N1 C35 1.8(3) . . . . ?
Fe1 C34 N1 C35 -176.0(2) . . . . ?
N2 C34 N1 C37 -177.1(3) . . . . ?
Fe1 C34 N1 C37 5.1(4) . . . . ?
N1 C34 N2 C36 -1.8(3) . . . . ?
Fe1 C34 N2 C36 176.0(2) . . . . ?
N1 C34 N2 C38 -179.8(3) . . . . ?
Fe1 C34 N2 C38 -1.9(4) . . . . ?
C34 N1 C35 C36 -1.2(4) . . . . ?
C37 N1 C35 C36 177.8(3) . . . . ?
N1 C35 C36 N2 0.0(3) . . . . ?
C34 N2 C36 C35 1.2(4) . . . . ?
C38 N2 C36 C35 179.2(3) . . . . ?
C105 O101 C102 C103 2.3(13) . . . . ?
O101 C102 C103 C104 -21.0(13) . . . . ?
C102 C103 C104 C105 30.8(12) . . . . ?
C103 C104 C105 O101 -28.7(11) . . . . ?
C102 O101 C105 C104 17.7(12) . . . . ?
C115 O111 C112 C113 6(2) . . . . ?
O111 C112 C113 C114 10(2) . . . . ?
C112 C113 C114 C115 -20(3) . . . . ?
C113 C114 C115 O111 25(4) . . . . ?
C112 O111 C115 C114 -21(4) . . . . ?
C201 C202 C203 C204 -177.3(14) . . . . ?
C202 C203 C204 C205 163.4(18) . . . . ?
C203 C204 C205 C206 -35(3) . . . . ?
C211 C212 C213 C214 -150(3) . . . . ?
C212 C213 C214 C215 168(2) . . . . ?
C213 C214 C215 C216 -4(9) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_7b
_database_code_depnum_ccdc_archive 'CCDC 1416719'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H40 Fe N2 O5'
_chemical_formula_weight         804.69

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)/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                   14.8500(8)
_cell_length_b                   15.3813(8)
_cell_length_c                   17.4682(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.570(3)
_cell_angle_gamma                90.00
_cell_volume                     3908.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9269
_cell_measurement_theta_min      2.380
_cell_measurement_theta_max      22.873

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9212
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1396 (selected reflections only, before parameter refinement)
 R(int) =  0.0537 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            64623
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8525
_reflns_number_gt                6979
_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. 
;

_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)+(0.0329P)²+2.8912P] 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         8525
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
C1 C 0.70349(12) 0.31544(11) 0.57235(10) 0.0241(4) Uani 1 1 d . . .
C2 C 0.82444(12) 0.20256(11) 0.56941(10) 0.0244(4) Uani 1 1 d . . .
C3 C 0.80224(11) 0.32332(10) 0.38066(9) 0.0186(3) Uani 1 1 d . . .
C4 C 0.71758(11) 0.35926(10) 0.40274(9) 0.0188(3) Uani 1 1 d . . .
C5 C 0.65931(11) 0.28758(10) 0.41397(9) 0.0180(3) Uani 1 1 d . . .
C6 C 0.71014(11) 0.20868(10) 0.41350(9) 0.0183(3) Uani 1 1 d . . .
C7 C 0.79931(11) 0.22944(10) 0.39818(9) 0.0189(3) Uani 1 1 d . . .
C8 C 0.69046(11) 0.45197(11) 0.39847(9) 0.0203(3) Uani 1 1 d . . .
C9 C 0.73427(12) 0.51206(11) 0.35822(10) 0.0251(4) Uani 1 1 d . . .
H9 H 0.7812 0.4930 0.3323 0.030 Uiso 1 1 calc R . .
C10 C 0.70972(13) 0.59932(12) 0.35577(12) 0.0322(4) Uani 1 1 d . . .
H10 H 0.7406 0.6395 0.3287 0.039 Uiso 1 1 calc R . .
C11 C 0.64100(13) 0.62826(12) 0.39226(12) 0.0332(4) Uani 1 1 d . . .
H11 H 0.6249 0.6881 0.3907 0.040 Uiso 1 1 calc R . .
C12 C 0.59576(13) 0.56931(12) 0.43122(11) 0.0302(4) Uani 1 1 d . . .
H12 H 0.5477 0.5887 0.4557 0.036 Uiso 1 1 calc R . .
C13 C 0.62026(12) 0.48229(11) 0.43461(10) 0.0246(4) Uani 1 1 d . . .
H13 H 0.5890 0.4426 0.4618 0.030 Uiso 1 1 calc R . .
C14 C 0.55752(11) 0.28663(10) 0.40839(9) 0.0193(3) Uani 1 1 d . . .
C15 C 0.50187(12) 0.31582(12) 0.33910(10) 0.0249(4) Uani 1 1 d . . .
H15 H 0.5296 0.3424 0.3005 0.030 Uiso 1 1 calc R . .
C16 C 0.40651(12) 0.30682(12) 0.32525(11) 0.0284(4) Uani 1 1 d . . .
H16 H 0.3699 0.3256 0.2771 0.034 Uiso 1 1 calc R . .
C17 C 0.36568(11) 0.27028(12) 0.38238(11) 0.0261(4) Uani 1 1 d . . .
C18 C 0.42004(11) 0.24152(11) 0.45198(10) 0.0243(4) Uani 1 1 d . . .
H18 H 0.3921 0.2168 0.4913 0.029 Uiso 1 1 calc R . .
C19 C 0.51458(11) 0.24882(11) 0.46424(10) 0.0211(3) Uani 1 1 d . . .
H19 H 0.5510 0.2277 0.5116 0.025 Uiso 1 1 calc R . .
C20 C 0.21654(13) 0.26651(15) 0.29991(13) 0.0408(5) Uani 1 1 d . . .
H20A H 0.1520 0.2575 0.3030 0.061 Uiso 1 1 calc R . .
H20B H 0.2351 0.2224 0.2657 0.061 Uiso 1 1 calc R . .
H20C H 0.2239 0.3245 0.2787 0.061 Uiso 1 1 calc R . .
C21 C 0.66597(11) 0.12139(10) 0.40792(9) 0.0192(3) Uani 1 1 d . . .
C22 C 0.64022(11) 0.08412(11) 0.33399(10) 0.0216(3) Uani 1 1 d . . .
H22 H 0.6552 0.1131 0.2902 0.026 Uiso 1 1 calc R . .
C23 C 0.59296(11) 0.00537(11) 0.32284(10) 0.0240(4) Uani 1 1 d . . .
H23 H 0.5760 -0.0191 0.2721 0.029 Uiso 1 1 calc R . .
C24 C 0.57105(11) -0.03687(11) 0.38701(10) 0.0228(3) Uani 1 1 d . . .
C25 C 0.59770(11) -0.00137(11) 0.46143(10) 0.0231(3) Uani 1 1 d . . .
H25 H 0.5839 -0.0310 0.5054 0.028 Uiso 1 1 calc R . .
C26 C 0.64429(11) 0.07701(11) 0.47153(10) 0.0212(3) Uani 1 1 d . . .
H26 H 0.6618 0.1010 0.5225 0.025 Uiso 1 1 calc R . .
C27 C 0.49247(14) -0.15180(12) 0.30865(12) 0.0367(5) Uani 1 1 d . . .
H27A H 0.4613 -0.2069 0.3143 0.055 Uiso 1 1 calc R . .
H27B H 0.5443 -0.1624 0.2829 0.055 Uiso 1 1 calc R . .
H27C H 0.4492 -0.1115 0.2770 0.055 Uiso 1 1 calc R . .
C28 C 0.86516(11) 0.16268(11) 0.38262(9) 0.0206(3) Uani 1 1 d . . .
C29 C 0.91768(12) 0.17695(12) 0.32605(11) 0.0289(4) Uani 1 1 d . . .
H29 H 0.9139 0.2312 0.2996 0.035 Uiso 1 1 calc R . .
C30 C 0.97555(15) 0.11247(14) 0.30792(13) 0.0404(5) Uani 1 1 d . . .
H30 H 1.0110 0.1228 0.2692 0.049 Uiso 1 1 calc R . .
C31 C 0.98163(14) 0.03300(13) 0.34618(14) 0.0420(5) Uani 1 1 d . . .
H31 H 1.0207 -0.0112 0.3333 0.050 Uiso 1 1 calc R . .
C32 C 0.93086(13) 0.01827(12) 0.40310(12) 0.0321(4) Uani 1 1 d . . .
H32 H 0.9354 -0.0359 0.4297 0.039 Uiso 1 1 calc R . .
C33 C 0.87334(12) 0.08239(11) 0.42142(10) 0.0250(4) Uani 1 1 d . . .
H33 H 0.8389 0.0719 0.4608 0.030 Uiso 1 1 calc R . .
C34 C 0.88023(11) 0.36754(11) 0.54190(9) 0.0213(3) Uani 1 1 d . . .
C35 C 0.96965(13) 0.48234(12) 0.59214(10) 0.0289(4) Uani 1 1 d . . .
H35 H 0.9872 0.5373 0.6151 0.035 Uiso 1 1 calc R . .
C36 C 1.02540(13) 0.42245(13) 0.57177(10) 0.0293(4) Uani 1 1 d . . .
H36 H 1.0902 0.4266 0.5773 0.035 Uiso 1 1 calc R . .
C37 C 0.80340(13) 0.49355(12) 0.59438(11) 0.0304(4) Uani 1 1 d . . .
H37A H 0.7462 0.4739 0.5592 0.037 Uiso 1 1 calc R . .
H37B H 0.8097 0.5568 0.5861 0.037 Uiso 1 1 calc R . .
C38 C 0.79493(13) 0.47807(12) 0.67810(11) 0.0301(4) Uani 1 1 d . . .
C39 C 0.86499(13) 0.44255(12) 0.73412(11) 0.0306(4) Uani 1 1 d . . .
H39 H 0.9204 0.4245 0.7196 0.037 Uiso 1 1 calc R . .
C40 C 0.85508(17) 0.43298(14) 0.81121(13) 0.0434(5) Uani 1 1 d . . .
H40 H 0.9039 0.4093 0.8490 0.052 Uiso 1 1 calc R . .
C41 C 0.7748(2) 0.45779(17) 0.83258(15) 0.0558(7) Uani 1 1 d . . .
H41 H 0.7682 0.4521 0.8853 0.067 Uiso 1 1 calc R . .
C42 C 0.70377(19) 0.49113(18) 0.77703(18) 0.0628(8) Uani 1 1 d . . .
H42 H 0.6477 0.5070 0.7916 0.075 Uiso 1 1 calc R . .
C43 C 0.71349(15) 0.50170(15) 0.70011(15) 0.0484(6) Uani 1 1 d . . .
H43 H 0.6643 0.5251 0.6625 0.058 Uiso 1 1 calc R . .
C44 C 1.00817(12) 0.27673(13) 0.50904(10) 0.0279(4) Uani 1 1 d . . .
H44A H 1.0283 0.2934 0.4603 0.033 Uiso 1 1 calc R . .
H44B H 0.9593 0.2324 0.4955 0.033 Uiso 1 1 calc R . .
C45 C 1.08855(11) 0.23758(12) 0.56527(10) 0.0241(4) Uani 1 1 d . . .
C46 C 1.08953(12) 0.23216(13) 0.64495(10) 0.0283(4) Uani 1 1 d . . .
H46 H 1.0399 0.2555 0.6653 0.034 Uiso 1 1 calc R . .
C47 C 1.16262(12) 0.19290(13) 0.69481(11) 0.0302(4) Uani 1 1 d . . .
H47 H 1.1634 0.1904 0.7493 0.036 Uiso 1 1 calc R . .
C48 C 1.23424(13) 0.15742(12) 0.66567(11) 0.0312(4) Uani 1 1 d . . .
H48 H 1.2837 0.1297 0.6998 0.037 Uiso 1 1 calc R . .
C49 C 1.23363(13) 0.16241(13) 0.58647(12) 0.0326(4) Uani 1 1 d . . .
H49 H 1.2828 0.1380 0.5663 0.039 Uiso 1 1 calc R . .
C50 C 1.16133(12) 0.20299(12) 0.53630(11) 0.0280(4) Uani 1 1 d . . .
H50 H 1.1617 0.2071 0.4821 0.034 Uiso 1 1 calc R . .
Fe1 Fe 0.773793(15) 0.286329(15) 0.505872(13) 0.01805(7) Uani 1 1 d . . .
N1 N 0.88107(10) 0.44891(9) 0.57334(8) 0.0245(3) Uani 1 1 d . . .
N2 N 0.97054(9) 0.35296(10) 0.54105(8) 0.0242(3) Uani 1 1 d . . .
O1 O 0.65409(9) 0.32726(9) 0.61449(7) 0.0325(3) Uani 1 1 d . . .
O2 O 0.85767(10) 0.14903(9) 0.61168(8) 0.0360(3) Uani 1 1 d . . .
O3 O 0.86512(8) 0.36363(7) 0.35864(7) 0.0226(2) Uani 1 1 d . . .
O4 O 0.27277(8) 0.25946(10) 0.37617(8) 0.0363(3) Uani 1 1 d . . .
O5 O 0.52551(9) -0.11488(8) 0.38397(8) 0.0311(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.153(2) . ?
C1 Fe1 1.7678(18) . ?
C2 O2 1.149(2) . ?
C2 Fe1 1.7671(17) . ?
C3 O3 1.2444(19) . ?
C3 C7 1.478(2) . ?
C3 C4 1.493(2) . ?
C3 Fe1 2.3784(16) . ?
C4 C5 1.439(2) . ?
C4 C8 1.479(2) . ?
C4 Fe1 2.1442(15) . ?
C5 C6 1.430(2) . ?
C5 C14 1.495(2) . ?
C5 Fe1 2.0912(15) . ?
C6 C7 1.438(2) . ?
C6 C21 1.489(2) . ?
C6 Fe1 2.0766(15) . ?
C7 C28 1.480(2) . ?
C7 Fe1 2.1758(16) . ?
C8 C9 1.398(2) . ?
C8 C13 1.402(2) . ?
C9 C10 1.389(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.395(2) . ?
C14 C15 1.396(2) . ?
C15 C16 1.395(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 O4 1.372(2) . ?
C17 C18 1.390(2) . ?
C18 C19 1.382(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O4 1.427(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.394(2) . ?
C21 C26 1.396(2) . ?
C22 C23 1.394(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 O5 1.373(2) . ?
C24 C25 1.392(2) . ?
C25 C26 1.384(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O5 1.427(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.394(2) . ?
C28 C33 1.402(2) . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 N2 1.363(2) . ?
C34 N1 1.366(2) . ?
C34 Fe1 2.0138(17) . ?
C35 C36 1.334(3) . ?
C35 N1 1.389(2) . ?
C35 H35 0.9500 . ?
C36 N2 1.385(2) . ?
C36 H36 0.9500 . ?
C37 N1 1.451(2) . ?
C37 C38 1.512(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.389(3) . ?
C38 C39 1.389(3) . ?
C39 C40 1.391(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 N2 1.458(2) . ?
C44 C45 1.511(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.388(2) . ?
C45 C46 1.392(2) . ?
C46 C47 1.386(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(3) . ?
C49 H49 0.9500 . ?
C50 H50 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
O1 C1 Fe1 173.93(15) . . ?
O2 C2 Fe1 178.91(16) . . ?
O3 C3 C7 127.28(15) . . ?
O3 C3 C4 128.19(15) . . ?
C7 C3 C4 104.30(13) . . ?
O3 C3 Fe1 133.32(11) . . ?
C7 C3 Fe1 63.77(8) . . ?
C4 C3 Fe1 62.42(8) . . ?
C5 C4 C8 125.47(14) . . ?
C5 C4 C3 108.18(13) . . ?
C8 C4 C3 125.36(14) . . ?
C5 C4 Fe1 68.16(8) . . ?
C8 C4 Fe1 127.06(11) . . ?
C3 C4 Fe1 79.47(9) . . ?
C6 C5 C4 108.48(14) . . ?
C6 C5 C14 121.28(14) . . ?
C4 C5 C14 128.77(14) . . ?
C6 C5 Fe1 69.38(9) . . ?
C4 C5 Fe1 72.14(9) . . ?
C14 C5 Fe1 134.87(11) . . ?
C5 C6 C7 108.62(14) . . ?
C5 C6 C21 122.65(14) . . ?
C7 C6 C21 126.73(14) . . ?
C5 C6 Fe1 70.48(9) . . ?
C7 C6 Fe1 74.00(9) . . ?
C21 C6 Fe1 134.06(11) . . ?
C6 C7 C3 108.77(13) . . ?
C6 C7 C28 123.15(14) . . ?
C3 C7 C28 126.27(14) . . ?
C6 C7 Fe1 66.55(9) . . ?
C3 C7 Fe1 78.68(9) . . ?
C28 C7 Fe1 132.36(11) . . ?
C9 C8 C13 117.99(15) . . ?
C9 C8 C4 120.85(15) . . ?
C13 C8 C4 121.15(15) . . ?
C10 C9 C8 120.55(17) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.73(18) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.46(17) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.27(17) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.99(17) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C19 C14 C15 117.80(15) . . ?
C19 C14 C5 123.80(14) . . ?
C15 C14 C5 117.93(14) . . ?
C16 C15 C14 121.50(16) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 119.38(16) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O4 C17 C16 124.77(16) . . ?
O4 C17 C18 115.39(16) . . ?
C16 C17 C18 119.84(16) . . ?
C19 C18 C17 120.24(16) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 121.21(15) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.17(15) . . ?
C22 C21 C6 117.82(14) . . ?
C26 C21 C6 123.91(14) . . ?
C23 C22 C21 121.57(16) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 119.11(16) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
O5 C24 C23 124.79(16) . . ?
O5 C24 C25 115.11(15) . . ?
C23 C24 C25 120.08(15) . . ?
C26 C25 C24 120.13(16) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 120.93(16) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.35(16) . . ?
C29 C28 C7 120.35(15) . . ?
C33 C28 C7 121.24(15) . . ?
C30 C29 C28 120.58(18) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.16(19) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 119.93(18) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.07(18) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 120.90(17) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
N2 C34 N1 103.04(14) . . ?
N2 C34 Fe1 127.37(12) . . ?
N1 C34 Fe1 129.59(12) . . ?
C36 C35 N1 106.88(16) . . ?
C36 C35 H35 126.6 . . ?
N1 C35 H35 126.6 . . ?
C35 C36 N2 106.74(16) . . ?
C35 C36 H36 126.6 . . ?
N2 C36 H36 126.6 . . ?
N1 C37 C38 113.27(15) . . ?
N1 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
N1 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C43 C38 C39 118.6(2) . . ?
C43 C38 C37 118.21(19) . . ?
C39 C38 C37 123.19(17) . . ?
C38 C39 C40 120.9(2) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 119.7(2) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 120.7(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 120.1(2) . . ?
C38 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
N2 C44 C45 112.64(14) . . ?
N2 C44 H44A 109.1 . . ?
C45 C44 H44A 109.1 . . ?
N2 C44 H44B 109.1 . . ?
C45 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C50 C45 C46 119.28(16) . . ?
C50 C45 C44 119.16(16) . . ?
C46 C45 C44 121.51(16) . . ?
C47 C46 C45 120.28(17) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 120.31(17) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 119.72(17) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 120.29(17) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 120.11(17) . . ?
C45 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C2 Fe1 C1 90.29(8) . . ?
C2 Fe1 C34 92.72(7) . . ?
C1 Fe1 C34 99.64(7) . . ?
C2 Fe1 C6 97.97(7) . . ?
C1 Fe1 C6 114.80(7) . . ?
C34 Fe1 C6 143.71(7) . . ?
C2 Fe1 C5 131.83(7) . . ?
C1 Fe1 C5 90.33(7) . . ?
C34 Fe1 C5 134.46(6) . . ?
C6 Fe1 C5 40.14(6) . . ?
C2 Fe1 C4 162.57(7) . . ?
C1 Fe1 C4 103.75(7) . . ?
C34 Fe1 C4 94.99(6) . . ?
C6 Fe1 C4 66.93(6) . . ?
C5 Fe1 C4 39.70(6) . . ?
C2 Fe1 C7 97.11(7) . . ?
C1 Fe1 C7 153.90(7) . . ?
C34 Fe1 C7 104.94(6) . . ?
C6 Fe1 C7 39.46(6) . . ?
C5 Fe1 C7 66.15(6) . . ?
C4 Fe1 C7 65.79(6) . . ?
C2 Fe1 C3 128.34(7) . . ?
C1 Fe1 C3 141.33(7) . . ?
C34 Fe1 C3 82.30(6) . . ?
C6 Fe1 C3 63.90(6) . . ?
C5 Fe1 C3 63.82(6) . . ?
C4 Fe1 C3 38.11(6) . . ?
C7 Fe1 C3 37.56(6) . . ?
C34 N1 C35 111.48(15) . . ?
C34 N1 C37 126.27(15) . . ?
C35 N1 C37 121.87(15) . . ?
C34 N2 C36 111.86(15) . . ?
C34 N2 C44 126.18(14) . . ?
C36 N2 C44 121.89(15) . . ?
C17 O4 C20 117.08(15) . . ?
C24 O5 C27 117.34(14) . . ?

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
O3 C3 C4 C5 172.31(15) . . . . ?
C7 C3 C4 C5 -13.03(16) . . . . ?
Fe1 C3 C4 C5 -62.66(10) . . . . ?
O3 C3 C4 C8 3.3(3) . . . . ?
C7 C3 C4 C8 177.93(14) . . . . ?
Fe1 C3 C4 C8 128.30(16) . . . . ?
O3 C3 C4 Fe1 -125.03(16) . . . . ?
C7 C3 C4 Fe1 49.63(10) . . . . ?
C8 C4 C5 C6 179.08(14) . . . . ?
C3 C4 C5 C6 10.05(17) . . . . ?
Fe1 C4 C5 C6 -60.15(10) . . . . ?
C8 C4 C5 C14 13.0(3) . . . . ?
C3 C4 C5 C14 -156.02(15) . . . . ?
Fe1 C4 C5 C14 133.79(16) . . . . ?
C8 C4 C5 Fe1 -120.78(15) . . . . ?
C3 C4 C5 Fe1 70.20(10) . . . . ?
C4 C5 C6 C7 -2.77(17) . . . . ?
C14 C5 C6 C7 164.54(14) . . . . ?
Fe1 C5 C6 C7 -64.65(11) . . . . ?
C4 C5 C6 C21 -167.64(14) . . . . ?
C14 C5 C6 C21 -0.3(2) . . . . ?
Fe1 C5 C6 C21 130.48(15) . . . . ?
C4 C5 C6 Fe1 61.88(11) . . . . ?
C14 C5 C6 Fe1 -130.80(14) . . . . ?
C5 C6 C7 C3 -5.68(17) . . . . ?
C21 C6 C7 C3 158.40(15) . . . . ?
Fe1 C6 C7 C3 -68.07(11) . . . . ?
C5 C6 C7 C28 -171.17(14) . . . . ?
C21 C6 C7 C28 -7.1(2) . . . . ?
Fe1 C6 C7 C28 126.43(15) . . . . ?
C5 C6 C7 Fe1 62.39(10) . . . . ?
C21 C6 C7 Fe1 -133.53(16) . . . . ?
O3 C3 C7 C6 -173.90(15) . . . . ?
C4 C3 C7 C6 11.38(16) . . . . ?
Fe1 C3 C7 C6 60.22(10) . . . . ?
O3 C3 C7 C28 -9.0(3) . . . . ?
C4 C3 C7 C28 176.31(14) . . . . ?
Fe1 C3 C7 C28 -134.86(16) . . . . ?
O3 C3 C7 Fe1 125.88(16) . . . . ?
C4 C3 C7 Fe1 -48.83(10) . . . . ?
C5 C4 C8 C9 -154.38(16) . . . . ?
C3 C4 C8 C9 12.8(2) . . . . ?
Fe1 C4 C8 C9 117.58(16) . . . . ?
C5 C4 C8 C13 25.7(2) . . . . ?
C3 C4 C8 C13 -167.15(15) . . . . ?
Fe1 C4 C8 C13 -62.4(2) . . . . ?
C13 C8 C9 C10 1.3(3) . . . . ?
C4 C8 C9 C10 -178.70(16) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
C9 C8 C13 C12 -0.7(3) . . . . ?
C4 C8 C13 C12 179.27(16) . . . . ?
C6 C5 C14 C19 63.0(2) . . . . ?
C4 C5 C14 C19 -132.54(18) . . . . ?
Fe1 C5 C14 C19 -28.4(2) . . . . ?
C6 C5 C14 C15 -109.03(18) . . . . ?
C4 C5 C14 C15 55.5(2) . . . . ?
Fe1 C5 C14 C15 159.63(13) . . . . ?
C19 C14 C15 C16 -0.7(3) . . . . ?
C5 C14 C15 C16 171.73(16) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
C15 C16 C17 O4 178.78(17) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
O4 C17 C18 C19 179.64(15) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 C14 1.4(3) . . . . ?
C15 C14 C19 C18 -0.9(2) . . . . ?
C5 C14 C19 C18 -172.88(15) . . . . ?
C5 C6 C21 C22 94.27(19) . . . . ?
C7 C6 C21 C22 -67.8(2) . . . . ?
Fe1 C6 C21 C22 -171.84(12) . . . . ?
C5 C6 C21 C26 -82.0(2) . . . . ?
C7 C6 C21 C26 115.94(19) . . . . ?
Fe1 C6 C21 C26 11.9(2) . . . . ?
C26 C21 C22 C23 0.9(2) . . . . ?
C6 C21 C22 C23 -175.63(15) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 O5 -179.43(15) . . . . ?
C22 C23 C24 C25 -1.2(2) . . . . ?
O5 C24 C25 C26 179.84(15) . . . . ?
C23 C24 C25 C26 1.4(2) . . . . ?
C24 C25 C26 C21 -0.5(2) . . . . ?
C22 C21 C26 C25 -0.7(2) . . . . ?
C6 C21 C26 C25 175.64(15) . . . . ?
C6 C7 C28 C29 140.51(17) . . . . ?
C3 C7 C28 C29 -22.4(2) . . . . ?
Fe1 C7 C28 C29 -132.23(15) . . . . ?
C6 C7 C28 C33 -36.5(2) . . . . ?
C3 C7 C28 C33 160.58(15) . . . . ?
Fe1 C7 C28 C33 50.7(2) . . . . ?
C33 C28 C29 C30 1.0(3) . . . . ?
C7 C28 C29 C30 -176.14(17) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C31 C32 C33 C28 0.3(3) . . . . ?
C29 C28 C33 C32 -1.1(3) . . . . ?
C7 C28 C33 C32 175.96(16) . . . . ?
N1 C35 C36 N2 -0.23(19) . . . . ?
N1 C37 C38 C43 -166.56(17) . . . . ?
N1 C37 C38 C39 14.3(2) . . . . ?
C43 C38 C39 C40 -1.8(3) . . . . ?
C37 C38 C39 C40 177.30(17) . . . . ?
C38 C39 C40 C41 0.8(3) . . . . ?
C39 C40 C41 C42 0.9(3) . . . . ?
C40 C41 C42 C43 -1.5(4) . . . . ?
C39 C38 C43 C42 1.1(3) . . . . ?
C37 C38 C43 C42 -178.01(19) . . . . ?
C41 C42 C43 C38 0.5(3) . . . . ?
N2 C44 C45 C50 -143.40(17) . . . . ?
N2 C44 C45 C46 39.3(2) . . . . ?
C50 C45 C46 C47 0.2(3) . . . . ?
C44 C45 C46 C47 177.52(17) . . . . ?
C45 C46 C47 C48 -1.2(3) . . . . ?
C46 C47 C48 C49 1.1(3) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C46 C45 C50 C49 0.9(3) . . . . ?
C44 C45 C50 C49 -176.49(17) . . . . ?
C48 C49 C50 C45 -1.0(3) . . . . ?
O2 C2 Fe1 C1 -52(9) . . . . ?
O2 C2 Fe1 C34 47(9) . . . . ?
O2 C2 Fe1 C6 -167(100) . . . . ?
O2 C2 Fe1 C5 -143(9) . . . . ?
O2 C2 Fe1 C4 164(9) . . . . ?
O2 C2 Fe1 C7 153(9) . . . . ?
O2 C2 Fe1 C3 130(9) . . . . ?
O1 C1 Fe1 C2 -64.3(15) . . . . ?
O1 C1 Fe1 C34 -157.1(15) . . . . ?
O1 C1 Fe1 C6 34.7(15) . . . . ?
O1 C1 Fe1 C5 67.6(15) . . . . ?
O1 C1 Fe1 C4 105.3(15) . . . . ?
O1 C1 Fe1 C7 42.7(15) . . . . ?
O1 C1 Fe1 C3 113.2(14) . . . . ?
N2 C34 Fe1 C2 56.54(15) . . . . ?
N1 C34 Fe1 C2 -122.80(15) . . . . ?
N2 C34 Fe1 C1 147.30(14) . . . . ?
N1 C34 Fe1 C1 -32.04(16) . . . . ?
N2 C34 Fe1 C6 -50.88(19) . . . . ?
N1 C34 Fe1 C6 129.78(14) . . . . ?
N2 C34 Fe1 C5 -112.63(14) . . . . ?
N1 C34 Fe1 C5 68.03(18) . . . . ?
N2 C34 Fe1 C4 -107.82(14) . . . . ?
N1 C34 Fe1 C4 72.84(15) . . . . ?
N2 C34 Fe1 C7 -41.57(15) . . . . ?
N1 C34 Fe1 C7 139.09(14) . . . . ?
N2 C34 Fe1 C3 -71.79(14) . . . . ?
N1 C34 Fe1 C3 108.87(15) . . . . ?
C5 C6 Fe1 C2 151.48(10) . . . . ?
C7 C6 Fe1 C2 -91.52(10) . . . . ?
C21 C6 Fe1 C2 34.51(16) . . . . ?
C5 C6 Fe1 C1 57.44(11) . . . . ?
C7 C6 Fe1 C1 174.44(10) . . . . ?
C21 C6 Fe1 C1 -59.53(17) . . . . ?
C5 C6 Fe1 C34 -102.75(12) . . . . ?
C7 C6 Fe1 C34 14.25(15) . . . . ?
C21 C6 Fe1 C34 140.28(14) . . . . ?
C7 C6 Fe1 C5 117.00(13) . . . . ?
C21 C6 Fe1 C5 -116.97(19) . . . . ?
C5 C6 Fe1 C4 -37.60(9) . . . . ?
C7 C6 Fe1 C4 79.40(10) . . . . ?
C21 C6 Fe1 C4 -154.57(17) . . . . ?
C5 C6 Fe1 C7 -117.00(13) . . . . ?
C21 C6 Fe1 C7 126.03(19) . . . . ?
C5 C6 Fe1 C3 -79.56(9) . . . . ?
C7 C6 Fe1 C3 37.44(9) . . . . ?
C21 C6 Fe1 C3 163.47(17) . . . . ?
C6 C5 Fe1 C2 -39.39(13) . . . . ?
C4 C5 Fe1 C2 -157.89(10) . . . . ?
C14 C5 Fe1 C2 74.69(18) . . . . ?
C6 C5 Fe1 C1 -130.08(10) . . . . ?
C4 C5 Fe1 C1 111.43(10) . . . . ?
C14 C5 Fe1 C1 -15.99(16) . . . . ?
C6 C5 Fe1 C34 126.02(11) . . . . ?
C4 C5 Fe1 C34 7.52(13) . . . . ?
C14 C5 Fe1 C34 -119.90(16) . . . . ?
C4 C5 Fe1 C6 -118.49(13) . . . . ?
C14 C5 Fe1 C6 114.09(19) . . . . ?
C6 C5 Fe1 C4 118.49(13) . . . . ?
C14 C5 Fe1 C4 -127.4(2) . . . . ?
C6 C5 Fe1 C7 38.25(9) . . . . ?
C4 C5 Fe1 C7 -80.25(10) . . . . ?
C14 C5 Fe1 C7 152.34(17) . . . . ?
C6 C5 Fe1 C3 79.78(10) . . . . ?
C4 C5 Fe1 C3 -38.71(9) . . . . ?
C14 C5 Fe1 C3 -166.13(18) . . . . ?
C5 C4 Fe1 C2 69.5(3) . . . . ?
C8 C4 Fe1 C2 -171.8(2) . . . . ?
C3 C4 Fe1 C2 -45.1(3) . . . . ?
C5 C4 Fe1 C1 -73.40(10) . . . . ?
C8 C4 Fe1 C1 45.32(15) . . . . ?
C3 C4 Fe1 C1 171.99(9) . . . . ?
C5 C4 Fe1 C34 -174.62(10) . . . . ?
C8 C4 Fe1 C34 -55.89(15) . . . . ?
C3 C4 Fe1 C34 70.78(10) . . . . ?
C5 C4 Fe1 C6 38.01(9) . . . . ?
C8 C4 Fe1 C6 156.74(16) . . . . ?
C3 C4 Fe1 C6 -76.59(9) . . . . ?
C8 C4 Fe1 C5 118.73(18) . . . . ?
C3 C4 Fe1 C5 -114.60(13) . . . . ?
C5 C4 Fe1 C7 81.23(10) . . . . ?
C8 C4 Fe1 C7 -160.04(16) . . . . ?
C3 C4 Fe1 C7 -33.37(9) . . . . ?
C5 C4 Fe1 C3 114.60(13) . . . . ?
C8 C4 Fe1 C3 -126.67(18) . . . . ?
C6 C7 Fe1 C2 93.92(10) . . . . ?
C3 C7 Fe1 C2 -149.68(10) . . . . ?
C28 C7 Fe1 C2 -20.35(16) . . . . ?
C6 C7 Fe1 C1 -11.5(2) . . . . ?
C3 C7 Fe1 C1 104.87(17) . . . . ?
C28 C7 Fe1 C1 -125.80(18) . . . . ?
C6 C7 Fe1 C34 -171.33(9) . . . . ?
C3 C7 Fe1 C34 -54.93(10) . . . . ?
C28 C7 Fe1 C34 74.40(16) . . . . ?
C3 C7 Fe1 C6 116.39(13) . . . . ?
C28 C7 Fe1 C6 -114.27(19) . . . . ?
C6 C7 Fe1 C5 -38.90(9) . . . . ?
C3 C7 Fe1 C5 77.49(9) . . . . ?
C28 C7 Fe1 C5 -153.17(17) . . . . ?
C6 C7 Fe1 C4 -82.55(10) . . . . ?
C3 C7 Fe1 C4 33.85(8) . . . . ?
C28 C7 Fe1 C4 163.18(17) . . . . ?
C6 C7 Fe1 C3 -116.39(13) . . . . ?
C28 C7 Fe1 C3 129.34(19) . . . . ?
O3 C3 Fe1 C2 -77.92(18) . . . . ?
C7 C3 Fe1 C2 39.69(12) . . . . ?
C4 C3 Fe1 C2 164.29(10) . . . . ?
O3 C3 Fe1 C1 105.28(17) . . . . ?
C7 C3 Fe1 C1 -137.11(12) . . . . ?
C4 C3 Fe1 C1 -12.50(15) . . . . ?
O3 C3 Fe1 C34 9.45(16) . . . . ?
C7 C3 Fe1 C34 127.06(10) . . . . ?
C4 C3 Fe1 C34 -108.33(10) . . . . ?
O3 C3 Fe1 C6 -156.95(18) . . . . ?
C7 C3 Fe1 C6 -39.34(9) . . . . ?
C4 C3 Fe1 C6 85.27(10) . . . . ?
O3 C3 Fe1 C5 158.11(18) . . . . ?
C7 C3 Fe1 C5 -84.28(10) . . . . ?
C4 C3 Fe1 C5 40.33(9) . . . . ?
O3 C3 Fe1 C4 117.8(2) . . . . ?
C7 C3 Fe1 C4 -124.61(13) . . . . ?
O3 C3 Fe1 C7 -117.61(19) . . . . ?
C4 C3 Fe1 C7 124.61(13) . . . . ?
N2 C34 N1 C35 -0.86(18) . . . . ?
Fe1 C34 N1 C35 178.60(12) . . . . ?
N2 C34 N1 C37 -173.83(15) . . . . ?
Fe1 C34 N1 C37 5.6(2) . . . . ?
C36 C35 N1 C34 0.71(19) . . . . ?
C36 C35 N1 C37 174.03(15) . . . . ?
C38 C37 N1 C34 91.2(2) . . . . ?
C38 C37 N1 C35 -81.1(2) . . . . ?
N1 C34 N2 C36 0.72(18) . . . . ?
Fe1 C34 N2 C36 -178.76(12) . . . . ?
N1 C34 N2 C44 -176.45(15) . . . . ?
Fe1 C34 N2 C44 4.1(2) . . . . ?
C35 C36 N2 C34 -0.3(2) . . . . ?
C35 C36 N2 C44 176.99(15) . . . . ?
C45 C44 N2 C34 -130.34(17) . . . . ?
C45 C44 N2 C36 52.8(2) . . . . ?
C16 C17 O4 C20 15.8(3) . . . . ?
C18 C17 O4 C20 -164.14(17) . . . . ?
C23 C24 O5 C27 -4.9(2) . . . . ?
C25 C24 O5 C27 176.81(15) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_7c
_database_code_depnum_ccdc_archive 'CCDC 1416720'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H38 Fe N2 O5'
_chemical_formula_weight         694.58

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)/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                   12.7360(4)
_cell_length_b                   17.9148(5)
_cell_length_c                   15.2500(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.190(2)
_cell_angle_gamma                90.00
_cell_volume                     3465.22(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6147
_cell_measurement_theta_min      2.2975
_cell_measurement_theta_max      25.6075

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9267
_exptl_absorpt_correction_T_max  0.9533
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1062 (selected reflections only, before parameter refinement)
 R(int) =  0.0630 (selected reflections only, after parameter refinement)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            39892
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6797
_reflns_number_gt                4462
_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 c37 > c40
;

_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)+(0.0503P)²+3.3081P] 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         6797
_refine_ls_number_parameters     442
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8428(3) 0.79094(18) 0.7966(2) 0.0303(7) Uani 1 1 d . . .
C2 C 1.0213(3) 0.7609(2) 0.7488(2) 0.0339(8) Uani 1 1 d . . .
C3 C 0.9713(2) 0.97401(17) 0.7362(2) 0.0264(7) Uani 1 1 d . . .
C4 C 0.8620(2) 0.94543(16) 0.72701(19) 0.0241(7) Uani 1 1 d . . .
C5 C 0.8514(2) 0.89141(16) 0.6566(2) 0.0249(7) Uani 1 1 d . . .
C6 C 0.9539(2) 0.87720(17) 0.6290(2) 0.0264(7) Uani 1 1 d . . .
C7 C 1.0300(2) 0.92206(17) 0.6822(2) 0.0266(7) Uani 1 1 d . . .
C8 C 0.7714(2) 0.98077(17) 0.76504(19) 0.0255(7) Uani 1 1 d . . .
C9 C 0.7731(2) 1.05655(17) 0.7847(2) 0.0277(7) Uani 1 1 d . . .
H9 H 0.8346 1.0849 0.7768 0.033 Uiso 1 1 calc R . .
C10 C 0.6865(3) 1.09152(18) 0.8158(2) 0.0326(8) Uani 1 1 d . . .
H10 H 0.6889 1.1435 0.8281 0.039 Uiso 1 1 calc R . .
C11 C 0.5967(3) 1.05127(19) 0.8291(2) 0.0336(8) Uani 1 1 d . . .
H11 H 0.5376 1.0754 0.8504 0.040 Uiso 1 1 calc R . .
C12 C 0.5936(3) 0.97569(19) 0.8111(2) 0.0338(8) Uani 1 1 d . . .
H12 H 0.5326 0.9475 0.8209 0.041 Uiso 1 1 calc R . .
C13 C 0.6795(2) 0.94063(18) 0.7786(2) 0.0296(7) Uani 1 1 d . . .
H13 H 0.6760 0.8888 0.7653 0.035 Uiso 1 1 calc R . .
C14 C 0.7516(2) 0.87187(17) 0.60326(19) 0.0237(7) Uani 1 1 d . . .
C15 C 0.6997(3) 0.92847(18) 0.5558(2) 0.0338(8) Uani 1 1 d . . .
H15 H 0.7281 0.9775 0.5597 0.041 Uiso 1 1 calc R . .
C16 C 0.6067(3) 0.91569(19) 0.5024(2) 0.0343(8) Uani 1 1 d . . .
H16 H 0.5726 0.9556 0.4701 0.041 Uiso 1 1 calc R . .
C17 C 0.5647(2) 0.84460(18) 0.49668(19) 0.0263(7) Uani 1 1 d . . .
C18 C 0.6163(3) 0.78693(18) 0.5423(2) 0.0302(7) Uani 1 1 d . . .
H18 H 0.5885 0.7377 0.5377 0.036 Uiso 1 1 calc R . .
C19 C 0.7088(3) 0.80073(18) 0.5949(2) 0.0307(7) Uani 1 1 d . . .
H19 H 0.7437 0.7605 0.6260 0.037 Uiso 1 1 calc R . .
C20 C 0.4136(3) 0.8861(2) 0.4066(3) 0.0456(10) Uani 1 1 d . . .
H20A H 0.3500 0.8664 0.3735 0.068 Uiso 1 1 calc R . .
H20B H 0.4568 0.9121 0.3662 0.068 Uiso 1 1 calc R . .
H20C H 0.3934 0.9210 0.4516 0.068 Uiso 1 1 calc R . .
C21 C 0.9680(2) 0.83500(17) 0.5468(2) 0.0272(7) Uani 1 1 d . . .
C22 C 0.9882(3) 0.87372(19) 0.4718(2) 0.0363(8) Uani 1 1 d . . .
H22 H 0.9978 0.9263 0.4750 0.044 Uiso 1 1 calc R . .
C23 C 0.9949(3) 0.8376(2) 0.3915(2) 0.0406(9) Uani 1 1 d . . .
H23 H 1.0083 0.8654 0.3406 0.049 Uiso 1 1 calc R . .
C24 C 0.9821(3) 0.76162(19) 0.3862(2) 0.0345(8) Uani 1 1 d . . .
C25 C 0.9625(3) 0.72117(19) 0.4608(2) 0.0337(8) Uani 1 1 d . . .
H25 H 0.9548 0.6685 0.4576 0.040 Uiso 1 1 calc R . .
C26 C 0.9544(2) 0.75788(18) 0.5396(2) 0.0297(7) Uani 1 1 d . . .
H26 H 0.9393 0.7300 0.5900 0.036 Uiso 1 1 calc R . .
C27 C 1.0014(4) 0.7593(3) 0.2327(2) 0.0615(12) Uani 1 1 d . . .
H27A H 1.0040 0.7239 0.1840 0.092 Uiso 1 1 calc R . .
H27B H 1.0676 0.7875 0.2401 0.092 Uiso 1 1 calc R . .
H27C H 0.9424 0.7939 0.2198 0.092 Uiso 1 1 calc R . .
C28 C 1.1439(2) 0.92716(18) 0.6705(2) 0.0303(7) Uani 1 1 d . . .
C29 C 1.2025(3) 0.9897(2) 0.7009(2) 0.0376(8) Uani 1 1 d . . .
H29 H 1.1683 1.0303 0.7267 0.045 Uiso 1 1 calc R . .
C30 C 1.3105(3) 0.9927(2) 0.6935(2) 0.0446(9) Uani 1 1 d . . .
H30 H 1.3500 1.0346 0.7161 0.054 Uiso 1 1 calc R . .
C31 C 1.3607(3) 0.9350(2) 0.6535(2) 0.0407(9) Uani 1 1 d . . .
H31 H 1.4344 0.9373 0.6484 0.049 Uiso 1 1 calc R . .
C32 C 1.3034(3) 0.8744(2) 0.6211(2) 0.0379(8) Uani 1 1 d . . .
H32 H 1.3375 0.8353 0.5927 0.045 Uiso 1 1 calc R . .
C33 C 1.1965(3) 0.87032(19) 0.6298(2) 0.0351(8) Uani 1 1 d . . .
H33 H 1.1580 0.8279 0.6076 0.042 Uiso 1 1 calc R . .
C34 C 1.0198(3) 0.86902(17) 0.8768(2) 0.0299(7) Uani 1 1 d . . .
C35 C 1.0525(3) 0.91257(17) 1.0169(2) 0.0330(8) Uani 1 1 d . . .
H35 H 1.0410 0.9320 1.0732 0.040 Uiso 1 1 calc R . .
C36 C 1.1457(3) 0.89688(18) 0.9872(2) 0.0351(8) Uani 1 1 d . . .
H36 H 1.2132 0.9030 1.0184 0.042 Uiso 1 1 calc R . .
C37 C 0.8640(3) 0.90127(18) 0.9609(2) 0.0331(8) Uani 1 1 d U . .
H37A H 0.8224 0.8902 0.9044 0.040 Uiso 1 1 calc R . .
H37B H 0.8480 0.9531 0.9780 0.040 Uiso 1 1 calc R . .
C38 C 0.8328(3) 0.8482(3) 1.0305(3) 0.0614(12) Uani 1 1 d U . .
H38A H 0.8692 0.8623 1.0883 0.074 Uiso 1 1 calc R . .
H38B H 0.8550 0.7970 1.0164 0.074 Uiso 1 1 calc R . .
C39 C 0.7140(4) 0.8500(3) 1.0358(3) 0.0786(15) Uani 1 1 d U . .
H39A H 0.6786 0.8338 0.9785 0.094 Uiso 1 1 calc R . .
H39B H 0.6956 0.8137 1.0809 0.094 Uiso 1 1 calc R . .
C40 C 0.6718(4) 0.9263(4) 1.0584(4) 0.101(2) Uani 1 1 d U . .
H40A H 0.5952 0.9234 1.0604 0.152 Uiso 1 1 calc R . .
H40B H 0.6883 0.9625 1.0135 0.152 Uiso 1 1 calc R . .
H40C H 0.7046 0.9422 1.1160 0.152 Uiso 1 1 calc R . .
C41 C 1.2112(3) 0.8396(2) 0.8553(2) 0.0413(9) Uani 1 1 d . . .
H41A H 1.2787 0.8487 0.8897 0.062 Uiso 1 1 calc R . .
H41B H 1.2113 0.8639 0.7978 0.062 Uiso 1 1 calc R . .
H41C H 1.2010 0.7857 0.8470 0.062 Uiso 1 1 calc R . .
Fe1 Fe 0.94712(3) 0.84323(3) 0.75890(3) 0.02666(14) Uani 1 1 d . . .
N1 N 0.9758(2) 0.89498(14) 0.94937(17) 0.0306(6) Uani 1 1 d . . .
N2 N 1.1251(2) 0.87005(15) 0.90244(17) 0.0318(6) Uani 1 1 d . . .
O1 O 0.77314(18) 0.75648(13) 0.81836(15) 0.0372(6) Uani 1 1 d . . .
O2 O 1.06690(19) 0.70533(14) 0.74256(17) 0.0439(6) Uani 1 1 d . . .
O4 O 0.47235(17) 0.82617(12) 0.44772(14) 0.0335(5) Uani 1 1 d . . .
O3 O 1.00610(16) 1.02599(12) 0.78407(14) 0.0299(5) Uani 1 1 d . . .
O5 O 0.9874(2) 0.71962(14) 0.31149(15) 0.0468(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.154(4) . ?
C1 Fe1 1.764(3) . ?
C2 O2 1.160(4) . ?
C2 Fe1 1.766(4) . ?
C3 O3 1.240(4) . ?
C3 C4 1.478(4) . ?
C3 C7 1.488(4) . ?
C3 Fe1 2.392(3) . ?
C4 C5 1.443(4) . ?
C4 C8 1.480(4) . ?
C4 Fe1 2.161(3) . ?
C5 C6 1.430(4) . ?
C5 C14 1.487(4) . ?
C5 Fe1 2.079(3) . ?
C6 C7 1.450(4) . ?
C6 C21 1.489(4) . ?
C6 Fe1 2.082(3) . ?
C7 C28 1.481(4) . ?
C7 Fe1 2.168(3) . ?
C8 C9 1.390(4) . ?
C8 C13 1.404(4) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 C19 1.387(4) . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 O4 1.375(4) . ?
C17 C18 1.379(4) . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O4 1.421(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.381(4) . ?
C21 C26 1.395(4) . ?
C22 C23 1.395(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9500 . ?
C24 O5 1.373(4) . ?
C24 C25 1.389(5) . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O5 1.421(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.395(5) . ?
C28 C29 1.402(5) . ?
C29 C30 1.391(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 N2 1.363(4) . ?
C34 N1 1.366(4) . ?
C34 Fe1 2.000(3) . ?
C35 C36 1.338(5) . ?
C35 N1 1.390(4) . ?
C35 H35 0.9500 . ?
C36 N2 1.382(4) . ?
C36 H36 0.9500 . ?
C37 N1 1.455(4) . ?
C37 C38 1.504(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.523(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.520(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N2 1.469(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Fe1 177.7(3) . . ?
O2 C2 Fe1 177.6(3) . . ?
O3 C3 C4 126.8(3) . . ?
O3 C3 C7 128.6(3) . . ?
C4 C3 C7 104.3(3) . . ?
O3 C3 Fe1 133.9(2) . . ?
C4 C3 Fe1 62.75(16) . . ?
C7 C3 Fe1 62.94(16) . . ?
C5 C4 C3 109.1(3) . . ?
C5 C4 C8 123.7(3) . . ?
C3 C4 C8 125.1(3) . . ?
C5 C4 Fe1 67.07(16) . . ?
C3 C4 Fe1 79.81(17) . . ?
C8 C4 Fe1 131.9(2) . . ?
C6 C5 C4 108.2(3) . . ?
C6 C5 C14 123.7(3) . . ?
C4 C5 C14 125.6(3) . . ?
C6 C5 Fe1 70.01(17) . . ?
C4 C5 Fe1 73.18(17) . . ?
C14 C5 Fe1 136.6(2) . . ?
C5 C6 C7 108.5(3) . . ?
C5 C6 C21 121.4(3) . . ?
C7 C6 C21 128.9(3) . . ?
C5 C6 Fe1 69.79(17) . . ?
C7 C6 Fe1 73.26(17) . . ?
C21 C6 Fe1 132.2(2) . . ?
C6 C7 C28 125.4(3) . . ?
C6 C7 C3 108.2(3) . . ?
C28 C7 C3 125.1(3) . . ?
C6 C7 Fe1 66.91(17) . . ?
C28 C7 Fe1 129.4(2) . . ?
C3 C7 Fe1 79.38(17) . . ?
C9 C8 C13 117.7(3) . . ?
C9 C8 C4 120.3(3) . . ?
C13 C8 C4 121.9(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 C19 117.5(3) . . ?
C15 C14 C5 117.3(3) . . ?
C19 C14 C5 125.1(3) . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O4 C17 C18 116.1(3) . . ?
O4 C17 C16 124.3(3) . . ?
C18 C17 C16 119.6(3) . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 121.5(3) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.6(3) . . ?
C22 C21 C6 119.2(3) . . ?
C26 C21 C6 123.0(3) . . ?
C21 C22 C23 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 O5 125.3(3) . . ?
C23 C24 C25 119.9(3) . . ?
O5 C24 C25 114.8(3) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 121.3(3) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 117.9(3) . . ?
C33 C28 C7 121.6(3) . . ?
C29 C28 C7 120.5(3) . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 121.4(3) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
N2 C34 N1 103.2(3) . . ?
N2 C34 Fe1 128.6(2) . . ?
N1 C34 Fe1 128.1(2) . . ?
C36 C35 N1 106.7(3) . . ?
C36 C35 H35 126.7 . . ?
N1 C35 H35 126.7 . . ?
C35 C36 N2 106.9(3) . . ?
C35 C36 H36 126.5 . . ?
N2 C36 H36 126.5 . . ?
N1 C37 C38 111.1(3) . . ?
N1 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
N1 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C39 110.6(4) . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 113.9(4) . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 H41A 109.5 . . ?
N2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1 Fe1 C2 90.53(15) . . ?
C1 Fe1 C34 97.48(14) . . ?
C2 Fe1 C34 93.67(14) . . ?
C1 Fe1 C5 93.30(13) . . ?
C2 Fe1 C5 124.26(14) . . ?
C34 Fe1 C5 140.44(12) . . ?
C1 Fe1 C6 124.26(14) . . ?
C2 Fe1 C6 95.31(13) . . ?
C34 Fe1 C6 137.08(13) . . ?
C5 Fe1 C6 40.20(11) . . ?
C1 Fe1 C4 98.39(13) . . ?
C2 Fe1 C4 161.74(13) . . ?
C34 Fe1 C4 100.87(12) . . ?
C5 Fe1 C4 39.74(11) . . ?
C6 Fe1 C4 66.50(12) . . ?
C1 Fe1 C7 160.00(13) . . ?
C2 Fe1 C7 101.95(14) . . ?
C34 Fe1 C7 97.26(12) . . ?
C5 Fe1 C7 66.77(12) . . ?
C6 Fe1 C7 39.83(12) . . ?
C4 Fe1 C7 65.50(11) . . ?
C1 Fe1 C3 132.67(13) . . ?
C2 Fe1 C3 136.79(13) . . ?
C34 Fe1 C3 81.31(12) . . ?
C5 Fe1 C3 63.84(11) . . ?
C6 Fe1 C3 63.84(11) . . ?
C4 Fe1 C3 37.45(10) . . ?
C7 Fe1 C3 37.68(11) . . ?
C34 N1 C35 111.4(3) . . ?
C34 N1 C37 127.0(3) . . ?
C35 N1 C37 121.5(3) . . ?
C34 N2 C36 111.8(3) . . ?
C34 N2 C41 127.8(3) . . ?
C36 N2 C41 120.0(3) . . ?
C17 O4 C20 116.7(2) . . ?
C24 O5 C27 116.6(3) . . ?

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
O3 C3 C4 C5 172.6(3) . . . . ?
C7 C3 C4 C5 -12.5(3) . . . . ?
Fe1 C3 C4 C5 -61.3(2) . . . . ?
O3 C3 C4 C8 8.6(5) . . . . ?
C7 C3 C4 C8 -176.6(3) . . . . ?
Fe1 C3 C4 C8 134.7(3) . . . . ?
O3 C3 C4 Fe1 -126.1(3) . . . . ?
C7 C3 C4 Fe1 48.8(2) . . . . ?
C3 C4 C5 C6 7.9(3) . . . . ?
C8 C4 C5 C6 172.3(3) . . . . ?
Fe1 C4 C5 C6 -61.6(2) . . . . ?
C3 C4 C5 C14 -154.6(3) . . . . ?
C8 C4 C5 C14 9.7(5) . . . . ?
Fe1 C4 C5 C14 135.8(3) . . . . ?
C3 C4 C5 Fe1 69.5(2) . . . . ?
C8 C4 C5 Fe1 -126.1(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C14 C5 C6 C7 163.2(3) . . . . ?
Fe1 C5 C6 C7 -63.4(2) . . . . ?
C4 C5 C6 C21 -168.5(3) . . . . ?
C14 C5 C6 C21 -5.5(5) . . . . ?
Fe1 C5 C6 C21 127.9(3) . . . . ?
C4 C5 C6 Fe1 63.7(2) . . . . ?
C14 C5 C6 Fe1 -133.4(3) . . . . ?
C5 C6 C7 C28 -175.8(3) . . . . ?
C21 C6 C7 C28 -8.2(5) . . . . ?
Fe1 C6 C7 C28 123.0(3) . . . . ?
C5 C6 C7 C3 -8.2(3) . . . . ?
C21 C6 C7 C3 159.4(3) . . . . ?
Fe1 C6 C7 C3 -69.4(2) . . . . ?
C5 C6 C7 Fe1 61.2(2) . . . . ?
C21 C6 C7 Fe1 -131.2(3) . . . . ?
O3 C3 C7 C6 -172.7(3) . . . . ?
C4 C3 C7 C6 12.5(3) . . . . ?
Fe1 C3 C7 C6 61.2(2) . . . . ?
O3 C3 C7 C28 -5.0(5) . . . . ?
C4 C3 C7 C28 -179.8(3) . . . . ?
Fe1 C3 C7 C28 -131.1(3) . . . . ?
O3 C3 C7 Fe1 126.1(3) . . . . ?
C4 C3 C7 Fe1 -48.6(2) . . . . ?
C5 C4 C8 C9 -138.1(3) . . . . ?
C3 C4 C8 C9 23.8(5) . . . . ?
Fe1 C4 C8 C9 133.7(3) . . . . ?
C5 C4 C8 C13 38.9(4) . . . . ?
C3 C4 C8 C13 -159.3(3) . . . . ?
Fe1 C4 C8 C13 -49.4(4) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
C4 C8 C9 C10 176.4(3) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C11 C12 C13 C8 1.2(5) . . . . ?
C9 C8 C13 C12 -0.4(5) . . . . ?
C4 C8 C13 C12 -177.4(3) . . . . ?
C6 C5 C14 C15 -100.0(4) . . . . ?
C4 C5 C14 C15 59.9(4) . . . . ?
Fe1 C5 C14 C15 163.8(3) . . . . ?
C6 C5 C14 C19 77.4(4) . . . . ?
C4 C5 C14 C19 -122.6(3) . . . . ?
Fe1 C5 C14 C19 -18.7(5) . . . . ?
C19 C14 C15 C16 1.0(5) . . . . ?
C5 C14 C15 C16 178.7(3) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C15 C16 C17 O4 178.4(3) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
O4 C17 C18 C19 -178.6(3) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C14 0.0(5) . . . . ?
C15 C14 C19 C18 -1.2(5) . . . . ?
C5 C14 C19 C18 -178.6(3) . . . . ?
C5 C6 C21 C22 101.1(4) . . . . ?
C7 C6 C21 C22 -65.1(5) . . . . ?
Fe1 C6 C21 C22 -168.5(3) . . . . ?
C5 C6 C21 C26 -74.2(4) . . . . ?
C7 C6 C21 C26 119.6(4) . . . . ?
Fe1 C6 C21 C26 16.2(5) . . . . ?
C26 C21 C22 C23 0.0(5) . . . . ?
C6 C21 C22 C23 -175.5(3) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C23 C24 O5 -179.6(3) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
O5 C24 C25 C26 -179.3(3) . . . . ?
C24 C25 C26 C21 -1.6(5) . . . . ?
C22 C21 C26 C25 1.0(5) . . . . ?
C6 C21 C26 C25 176.4(3) . . . . ?
C6 C7 C28 C33 -24.1(5) . . . . ?
C3 C7 C28 C33 170.3(3) . . . . ?
Fe1 C7 C28 C33 63.7(4) . . . . ?
C6 C7 C28 C29 156.3(3) . . . . ?
C3 C7 C28 C29 -9.3(5) . . . . ?
Fe1 C7 C28 C29 -115.9(3) . . . . ?
C33 C28 C29 C30 -2.6(5) . . . . ?
C7 C28 C29 C30 177.0(3) . . . . ?
C28 C29 C30 C31 2.1(6) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C30 C31 C32 C33 -1.2(5) . . . . ?
C31 C32 C33 C28 0.6(5) . . . . ?
C29 C28 C33 C32 1.3(5) . . . . ?
C7 C28 C33 C32 -178.3(3) . . . . ?
N1 C35 C36 N2 0.0(4) . . . . ?
N1 C37 C38 C39 -174.6(4) . . . . ?
C37 C38 C39 C40 -60.0(6) . . . . ?
O1 C1 Fe1 C2 -90(7) . . . . ?
O1 C1 Fe1 C34 176(100) . . . . ?
O1 C1 Fe1 C5 34(7) . . . . ?
O1 C1 Fe1 C6 6(7) . . . . ?
O1 C1 Fe1 C4 74(7) . . . . ?
O1 C1 Fe1 C7 39(7) . . . . ?
O1 C1 Fe1 C3 91(7) . . . . ?
O2 C2 Fe1 C1 11(7) . . . . ?
O2 C2 Fe1 C34 108(7) . . . . ?
O2 C2 Fe1 C5 -84(7) . . . . ?
O2 C2 Fe1 C6 -114(7) . . . . ?
O2 C2 Fe1 C4 -109(7) . . . . ?
O2 C2 Fe1 C7 -153(7) . . . . ?
O2 C2 Fe1 C3 -170(7) . . . . ?
N2 C34 Fe1 C1 138.8(3) . . . . ?
N1 C34 Fe1 C1 -46.3(3) . . . . ?
N2 C34 Fe1 C2 47.8(3) . . . . ?
N1 C34 Fe1 C2 -137.3(3) . . . . ?
N2 C34 Fe1 C5 -116.7(3) . . . . ?
N1 C34 Fe1 C5 58.2(4) . . . . ?
N2 C34 Fe1 C6 -54.0(4) . . . . ?
N1 C34 Fe1 C6 120.9(3) . . . . ?
N2 C34 Fe1 C4 -121.1(3) . . . . ?
N1 C34 Fe1 C4 53.8(3) . . . . ?
N2 C34 Fe1 C7 -54.7(3) . . . . ?
N1 C34 Fe1 C7 120.2(3) . . . . ?
N2 C34 Fe1 C3 -89.0(3) . . . . ?
N1 C34 Fe1 C3 85.9(3) . . . . ?
C6 C5 Fe1 C1 -143.64(19) . . . . ?
C4 C5 Fe1 C1 99.17(19) . . . . ?
C14 C5 Fe1 C1 -25.3(3) . . . . ?
C6 C5 Fe1 C2 -50.7(2) . . . . ?
C4 C5 Fe1 C2 -167.94(19) . . . . ?
C14 C5 Fe1 C2 67.6(3) . . . . ?
C6 C5 Fe1 C34 110.4(2) . . . . ?
C4 C5 Fe1 C34 -6.8(3) . . . . ?
C14 C5 Fe1 C34 -131.2(3) . . . . ?
C4 C5 Fe1 C6 -117.2(2) . . . . ?
C14 C5 Fe1 C6 118.3(4) . . . . ?
C6 C5 Fe1 C4 117.2(2) . . . . ?
C14 C5 Fe1 C4 -124.5(4) . . . . ?
C6 C5 Fe1 C7 38.11(17) . . . . ?
C4 C5 Fe1 C7 -79.08(18) . . . . ?
C14 C5 Fe1 C7 156.4(3) . . . . ?
C6 C5 Fe1 C3 79.64(18) . . . . ?
C4 C5 Fe1 C3 -37.55(16) . . . . ?
C14 C5 Fe1 C3 -162.0(3) . . . . ?
C5 C6 Fe1 C1 45.7(2) . . . . ?
C7 C6 Fe1 C1 163.42(19) . . . . ?
C21 C6 Fe1 C1 -68.8(3) . . . . ?
C5 C6 Fe1 C2 140.0(2) . . . . ?
C7 C6 Fe1 C2 -102.3(2) . . . . ?
C21 C6 Fe1 C2 25.4(3) . . . . ?
C5 C6 Fe1 C34 -118.8(2) . . . . ?
C7 C6 Fe1 C34 -1.1(3) . . . . ?
C21 C6 Fe1 C34 126.6(3) . . . . ?
C7 C6 Fe1 C5 117.7(2) . . . . ?
C21 C6 Fe1 C5 -114.6(4) . . . . ?
C5 C6 Fe1 C4 -38.32(17) . . . . ?
C7 C6 Fe1 C4 79.36(18) . . . . ?
C21 C6 Fe1 C4 -152.9(3) . . . . ?
C5 C6 Fe1 C7 -117.7(2) . . . . ?
C21 C6 Fe1 C7 127.7(4) . . . . ?
C5 C6 Fe1 C3 -79.65(18) . . . . ?
C7 C6 Fe1 C3 38.03(17) . . . . ?
C21 C6 Fe1 C3 165.8(3) . . . . ?
C5 C4 Fe1 C1 -85.04(19) . . . . ?
C3 C4 Fe1 C1 159.09(19) . . . . ?
C8 C4 Fe1 C1 30.4(3) . . . . ?
C5 C4 Fe1 C2 33.4(5) . . . . ?
C3 C4 Fe1 C2 -82.4(5) . . . . ?
C8 C4 Fe1 C2 148.9(4) . . . . ?
C5 C4 Fe1 C34 175.62(18) . . . . ?
C3 C4 Fe1 C34 59.75(19) . . . . ?
C8 C4 Fe1 C34 -68.9(3) . . . . ?
C3 C4 Fe1 C5 -115.9(2) . . . . ?
C8 C4 Fe1 C5 115.5(3) . . . . ?
C5 C4 Fe1 C6 38.76(17) . . . . ?
C3 C4 Fe1 C6 -77.11(18) . . . . ?
C8 C4 Fe1 C6 154.3(3) . . . . ?
C5 C4 Fe1 C7 82.53(18) . . . . ?
C3 C4 Fe1 C7 -33.34(17) . . . . ?
C8 C4 Fe1 C7 -162.0(3) . . . . ?
C5 C4 Fe1 C3 115.9(2) . . . . ?
C8 C4 Fe1 C3 -128.6(4) . . . . ?
C6 C7 Fe1 C1 -43.6(4) . . . . ?
C28 C7 Fe1 C1 -161.3(4) . . . . ?
C3 C7 Fe1 C1 71.6(4) . . . . ?
C6 C7 Fe1 C2 83.9(2) . . . . ?
C28 C7 Fe1 C2 -33.8(3) . . . . ?
C3 C7 Fe1 C2 -160.87(19) . . . . ?
C6 C7 Fe1 C34 179.24(18) . . . . ?
C28 C7 Fe1 C34 61.6(3) . . . . ?
C3 C7 Fe1 C34 -65.53(19) . . . . ?
C6 C7 Fe1 C5 -38.46(17) . . . . ?
C28 C7 Fe1 C5 -156.2(3) . . . . ?
C3 C7 Fe1 C5 76.76(19) . . . . ?
C28 C7 Fe1 C6 -117.7(4) . . . . ?
C3 C7 Fe1 C6 115.2(2) . . . . ?
C6 C7 Fe1 C4 -82.08(19) . . . . ?
C28 C7 Fe1 C4 160.2(3) . . . . ?
C3 C7 Fe1 C4 33.14(17) . . . . ?
C6 C7 Fe1 C3 -115.2(2) . . . . ?
C28 C7 Fe1 C3 127.1(4) . . . . ?
O3 C3 Fe1 C1 87.4(3) . . . . ?
C4 C3 Fe1 C1 -28.7(3) . . . . ?
C7 C3 Fe1 C1 -153.8(2) . . . . ?
O3 C3 Fe1 C2 -90.9(3) . . . . ?
C4 C3 Fe1 C2 153.0(2) . . . . ?
C7 C3 Fe1 C2 27.9(3) . . . . ?
O3 C3 Fe1 C34 -4.8(3) . . . . ?
C4 C3 Fe1 C34 -120.89(19) . . . . ?
C7 C3 Fe1 C34 114.02(19) . . . . ?
O3 C3 Fe1 C5 156.0(3) . . . . ?
C4 C3 Fe1 C5 39.86(17) . . . . ?
C7 C3 Fe1 C5 -85.23(19) . . . . ?
O3 C3 Fe1 C6 -159.0(3) . . . . ?
C4 C3 Fe1 C6 84.89(19) . . . . ?
C7 C3 Fe1 C6 -40.21(18) . . . . ?
O3 C3 Fe1 C4 116.1(4) . . . . ?
C7 C3 Fe1 C4 -125.1(3) . . . . ?
O3 C3 Fe1 C7 -118.8(4) . . . . ?
C4 C3 Fe1 C7 125.1(3) . . . . ?
N2 C34 N1 C35 1.0(3) . . . . ?
Fe1 C34 N1 C35 -174.9(2) . . . . ?
N2 C34 N1 C37 -175.9(3) . . . . ?
Fe1 C34 N1 C37 8.1(5) . . . . ?
C36 C35 N1 C34 -0.6(4) . . . . ?
C36 C35 N1 C37 176.5(3) . . . . ?
C38 C37 N1 C34 113.2(4) . . . . ?
C38 C37 N1 C35 -63.5(4) . . . . ?
N1 C34 N2 C36 -1.0(3) . . . . ?
Fe1 C34 N2 C36 174.9(2) . . . . ?
N1 C34 N2 C41 171.9(3) . . . . ?
Fe1 C34 N2 C41 -12.2(5) . . . . ?
C35 C36 N2 C34 0.7(4) . . . . ?
C35 C36 N2 C41 -172.9(3) . . . . ?
C18 C17 O4 C20 174.7(3) . . . . ?
C16 C17 O4 C20 -5.2(4) . . . . ?
C23 C24 O5 C27 -3.8(5) . . . . ?
C25 C24 O5 C27 176.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_10a
_database_code_depnum_ccdc_archive 'CCDC 1416721'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H34 Fe N2 O3 Si2'
_chemical_formula_weight         486.54

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.3374(2)
_cell_length_b                   10.1477(3)
_cell_length_c                   15.9325(4)
_cell_angle_alpha                75.869(2)
_cell_angle_beta                 77.444(2)
_cell_angle_gamma                76.216(2)
_cell_volume                     1251.27(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3915
_cell_measurement_theta_min      2.552
_cell_measurement_theta_max      22.8895

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8809
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1056 (selected reflections only, before parameter refinement)
 R(int) =  0.0477 (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            21430
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5441
_reflns_number_gt                3782
_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. 
;

_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)+(0.0369P)²+0.5156P] 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         5441
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
C1 C 0.2008(3) 0.4569(3) 0.32201(19) 0.0441(7) Uani 1 1 d . . .
C2 C 0.4041(4) 0.3222(3) 0.21772(18) 0.0493(7) Uani 1 1 d . . .
C3 C -0.0546(3) 0.2590(3) 0.26355(15) 0.0333(5) Uani 1 1 d . . .
C4 C 0.0914(3) 0.2233(3) 0.19573(16) 0.0365(6) Uani 1 1 d . . .
C5 C 0.1313(3) 0.3517(3) 0.14350(16) 0.0394(6) Uani 1 1 d . . .
C6 C 0.0368(3) 0.4616(3) 0.18487(17) 0.0392(6) Uani 1 1 d . . .
C7 C -0.0721(3) 0.4072(2) 0.26247(16) 0.0345(6) Uani 1 1 d . . .
C8 C 0.2422(4) 0.3753(3) 0.05431(18) 0.0554(8) Uani 1 1 d . . .
H8A H 0.2099 0.3294 0.0156 0.067 Uiso 1 1 calc R . .
H8B H 0.3575 0.3340 0.0607 0.067 Uiso 1 1 calc R . .
C9 C 0.2299(5) 0.5291(4) 0.0127(2) 0.0739(11) Uani 1 1 d . . .
H9A H 0.3307 0.5410 -0.0299 0.089 Uiso 1 1 calc R . .
H9B H 0.1357 0.5596 -0.0186 0.089 Uiso 1 1 calc R . .
C10 C 0.2084(5) 0.6199(3) 0.0781(2) 0.0701(10) Uani 1 1 d . . .
H10A H 0.2053 0.7153 0.0473 0.084 Uiso 1 1 calc R . .
H10B H 0.3035 0.5917 0.1087 0.084 Uiso 1 1 calc R . .
C11 C 0.0482(4) 0.6102(3) 0.1444(2) 0.0530(8) Uani 1 1 d . . .
H11A H 0.0453 0.6590 0.1902 0.064 Uiso 1 1 calc R . .
H11B H -0.0477 0.6545 0.1155 0.064 Uiso 1 1 calc R . .
C12 C -0.0456(5) 0.0405(4) 0.1206(3) 0.0857(12) Uani 1 1 d . . .
H12A H -0.0373 -0.0520 0.1129 0.129 Uiso 1 1 calc R . .
H12B H -0.0446 0.1032 0.0647 0.129 Uiso 1 1 calc R . .
H12C H -0.1482 0.0669 0.1591 0.129 Uiso 1 1 calc R . .
C13 C 0.3328(6) 0.0148(4) 0.0899(3) 0.1013(15) Uani 1 1 d . . .
H13A H 0.4217 0.0390 0.1089 0.152 Uiso 1 1 calc R . .
H13B H 0.3172 0.0702 0.0330 0.152 Uiso 1 1 calc R . .
H13C H 0.3612 -0.0814 0.0866 0.152 Uiso 1 1 calc R . .
C14 C 0.1475(4) -0.0913(3) 0.2698(2) 0.0649(9) Uani 1 1 d . . .
H14A H 0.2143 -0.0717 0.3055 0.097 Uiso 1 1 calc R . .
H14B H 0.1975 -0.1789 0.2534 0.097 Uiso 1 1 calc R . .
H14C H 0.0366 -0.0948 0.3023 0.097 Uiso 1 1 calc R . .
C15 C -0.3818(4) 0.6272(3) 0.2319(2) 0.0709(10) Uani 1 1 d . . .
H15A H -0.3249 0.7011 0.2004 0.106 Uiso 1 1 calc R . .
H15B H -0.4924 0.6653 0.2586 0.106 Uiso 1 1 calc R . .
H15C H -0.3893 0.5727 0.1919 0.106 Uiso 1 1 calc R . .
C16 C -0.2122(4) 0.6321(4) 0.3799(2) 0.0732(10) Uani 1 1 d . . .
H16A H -0.1491 0.6960 0.3396 0.110 Uiso 1 1 calc R . .
H16B H -0.1474 0.5778 0.4239 0.110 Uiso 1 1 calc R . .
H16C H -0.3144 0.6827 0.4074 0.110 Uiso 1 1 calc R . .
C17 C -0.4023(4) 0.4060(4) 0.3978(2) 0.0609(9) Uani 1 1 d . . .
H17A H -0.5071 0.4638 0.4163 0.091 Uiso 1 1 calc R . .
H17B H -0.3502 0.3591 0.4480 0.091 Uiso 1 1 calc R . .
H17C H -0.4218 0.3390 0.3698 0.091 Uiso 1 1 calc R . .
C34 C 0.2317(3) 0.1743(3) 0.36969(17) 0.0377(6) Uani 1 1 d . . .
C35 C 0.2017(4) 0.0374(3) 0.5053(2) 0.0539(8) Uani 1 1 d . . .
H35 H 0.1567 0.0038 0.5632 0.065 Uiso 1 1 calc R . .
C36 C 0.3414(4) -0.0200(3) 0.4594(2) 0.0570(8) Uani 1 1 d . . .
H36 H 0.4134 -0.1018 0.4791 0.068 Uiso 1 1 calc R . .
C37 C -0.0171(4) 0.2510(3) 0.47817(18) 0.0503(7) Uani 1 1 d . . .
H37A H 0.0070 0.3411 0.4719 0.075 Uiso 1 1 calc R . .
H37B H -0.0609 0.2171 0.5385 0.075 Uiso 1 1 calc R . .
H37C H -0.0982 0.2570 0.4422 0.075 Uiso 1 1 calc R . .
C38 C 0.5068(4) 0.0311(3) 0.3102(2) 0.0666(9) Uani 1 1 d . . .
H38A H 0.4732 0.0560 0.2536 0.100 Uiso 1 1 calc R . .
H38B H 0.5533 -0.0663 0.3227 0.100 Uiso 1 1 calc R . .
H38C H 0.5894 0.0826 0.3104 0.100 Uiso 1 1 calc R . .
Fe1 Fe 0.19344(5) 0.32954(4) 0.26713(2) 0.03500(12) Uani 1 1 d . . .
N1 N 0.1355(3) 0.1568(2) 0.45077(13) 0.0408(5) Uani 1 1 d . . .
N2 N 0.3611(3) 0.0630(2) 0.37717(15) 0.0453(6) Uani 1 1 d . . .
O1 O 0.2021(3) 0.5441(2) 0.35668(16) 0.0682(6) Uani 1 1 d . . .
O2 O 0.5390(3) 0.3262(3) 0.18129(15) 0.0744(7) Uani 1 1 d . . .
O3 O -0.1379(2) 0.17522(18) 0.31433(11) 0.0413(4) Uani 1 1 d . . .
Si1 Si 0.13570(11) 0.04668(8) 0.16970(5) 0.0499(2) Uani 1 1 d . . .
Si2 Si -0.26216(10) 0.51501(8) 0.31900(5) 0.0454(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.155(3) . ?
C1 Fe1 1.747(3) . ?
C2 O2 1.153(3) . ?
C2 Fe1 1.754(3) . ?
C3 O3 1.250(3) . ?
C3 C7 1.472(3) . ?
C3 C4 1.480(3) . ?
C3 Fe1 2.359(2) . ?
C4 C5 1.434(3) . ?
C4 Si1 1.871(3) . ?
C4 Fe1 2.153(3) . ?
C5 C6 1.419(4) . ?
C5 C8 1.516(4) . ?
C5 Fe1 2.091(3) . ?
C6 C7 1.441(3) . ?
C6 C11 1.505(4) . ?
C6 Fe1 2.067(2) . ?
C7 Si2 1.885(3) . ?
C7 Fe1 2.177(2) . ?
C8 C9 1.528(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.509(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.519(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 Si1 1.866(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 Si1 1.860(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 Si1 1.850(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 Si2 1.873(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 Si2 1.871(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 Si2 1.861(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C34 N1 1.360(3) . ?
C34 N2 1.365(3) . ?
C34 Fe1 1.996(3) . ?
C35 C36 1.322(4) . ?
C35 N1 1.380(3) . ?
C35 H35 0.9300 . ?
C36 N2 1.373(4) . ?
C36 H36 0.9300 . ?
C37 N1 1.451(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N2 1.462(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
O1 C1 Fe1 177.8(3) . . ?
O2 C2 Fe1 175.1(3) . . ?
O3 C3 C7 128.0(2) . . ?
O3 C3 C4 125.3(2) . . ?
C7 C3 C4 106.6(2) . . ?
O3 C3 Fe1 134.12(17) . . ?
C7 C3 Fe1 64.48(13) . . ?
C4 C3 Fe1 63.46(13) . . ?
C5 C4 C3 106.8(2) . . ?
C5 C4 Si1 130.95(19) . . ?
C3 C4 Si1 118.21(18) . . ?
C5 C4 Fe1 67.92(14) . . ?
C3 C4 Fe1 78.60(14) . . ?
Si1 C4 Fe1 137.08(14) . . ?
C6 C5 C4 108.9(2) . . ?
C6 C5 C8 122.9(2) . . ?
C4 C5 C8 128.0(2) . . ?
C6 C5 Fe1 69.13(14) . . ?
C4 C5 Fe1 72.62(14) . . ?
C8 C5 Fe1 128.3(2) . . ?
C5 C6 C7 109.5(2) . . ?
C5 C6 C11 121.5(2) . . ?
C7 C6 C11 128.8(3) . . ?
C5 C6 Fe1 70.96(14) . . ?
C7 C6 Fe1 74.36(14) . . ?
C11 C6 Fe1 124.59(19) . . ?
C6 C7 C3 106.5(2) . . ?
C6 C7 Si2 124.20(18) . . ?
C3 C7 Si2 124.19(18) . . ?
C6 C7 Fe1 66.07(14) . . ?
C3 C7 Fe1 77.91(14) . . ?
Si2 C7 Fe1 140.67(13) . . ?
C5 C8 C9 112.3(3) . . ?
C5 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C5 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 113.7(3) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 111.2(3) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C6 C11 C10 111.2(3) . . ?
C6 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C6 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C34 N2 103.1(2) . . ?
N1 C34 Fe1 127.7(2) . . ?
N2 C34 Fe1 129.21(19) . . ?
C36 C35 N1 106.7(3) . . ?
C36 C35 H35 126.6 . . ?
N1 C35 H35 126.6 . . ?
C35 C36 N2 107.6(3) . . ?
C35 C36 H36 126.2 . . ?
N2 C36 H36 126.2 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 Fe1 C2 91.46(14) . . ?
C1 Fe1 C34 94.11(11) . . ?
C2 Fe1 C34 97.07(12) . . ?
C1 Fe1 C6 94.29(11) . . ?
C2 Fe1 C6 110.82(12) . . ?
C34 Fe1 C6 150.59(11) . . ?
C1 Fe1 C5 129.41(11) . . ?
C2 Fe1 C5 89.13(12) . . ?
C34 Fe1 C5 135.97(10) . . ?
C6 Fe1 C5 39.91(10) . . ?
C1 Fe1 C4 157.85(11) . . ?
C2 Fe1 C4 105.60(12) . . ?
C34 Fe1 C4 97.61(10) . . ?
C6 Fe1 C4 66.72(10) . . ?
C5 Fe1 C4 39.46(9) . . ?
C1 Fe1 C7 91.95(11) . . ?
C2 Fe1 C7 150.39(11) . . ?
C34 Fe1 C7 111.99(10) . . ?
C6 Fe1 C7 39.58(9) . . ?
C5 Fe1 C7 66.32(10) . . ?
C4 Fe1 C7 66.24(9) . . ?
C1 Fe1 C3 124.14(11) . . ?
C2 Fe1 C3 143.49(12) . . ?
C34 Fe1 C3 88.86(9) . . ?
C6 Fe1 C3 63.26(9) . . ?
C5 Fe1 C3 63.07(9) . . ?
C4 Fe1 C3 37.94(9) . . ?
C7 Fe1 C3 37.60(8) . . ?
C34 N1 C35 111.5(2) . . ?
C34 N1 C37 125.1(2) . . ?
C35 N1 C37 123.4(2) . . ?
C34 N2 C36 111.1(2) . . ?
C34 N2 C38 127.2(2) . . ?
C36 N2 C38 121.7(2) . . ?
C14 Si1 C13 108.94(18) . . ?
C14 Si1 C12 108.60(17) . . ?
C13 Si1 C12 109.5(2) . . ?
C14 Si1 C4 111.73(13) . . ?
C13 Si1 C4 112.34(16) . . ?
C12 Si1 C4 105.63(15) . . ?
C17 Si2 C16 107.61(16) . . ?
C17 Si2 C15 108.17(16) . . ?
C16 Si2 C15 107.42(17) . . ?
C17 Si2 C7 112.04(13) . . ?
C16 Si2 C7 114.11(13) . . ?
C15 Si2 C7 107.26(14) . . ?

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
O3 C3 C4 C5 170.6(2) . . . . ?
C7 C3 C4 C5 -13.2(3) . . . . ?
Fe1 C3 C4 C5 -62.53(17) . . . . ?
O3 C3 C4 Si1 10.8(3) . . . . ?
C7 C3 C4 Si1 -172.93(17) . . . . ?
Fe1 C3 C4 Si1 137.69(19) . . . . ?
O3 C3 C4 Fe1 -126.9(2) . . . . ?
C7 C3 C4 Fe1 49.38(16) . . . . ?
C3 C4 C5 C6 9.9(3) . . . . ?
Si1 C4 C5 C6 166.2(2) . . . . ?
Fe1 C4 C5 C6 -59.87(18) . . . . ?
C3 C4 C5 C8 -164.8(3) . . . . ?
Si1 C4 C5 C8 -8.6(4) . . . . ?
Fe1 C4 C5 C8 125.4(3) . . . . ?
C3 C4 C5 Fe1 69.82(17) . . . . ?
Si1 C4 C5 Fe1 -134.0(2) . . . . ?
C4 C5 C6 C7 -2.8(3) . . . . ?
C8 C5 C6 C7 172.3(2) . . . . ?
Fe1 C5 C6 C7 -64.85(18) . . . . ?
C4 C5 C6 C11 -178.4(2) . . . . ?
C8 C5 C6 C11 -3.4(4) . . . . ?
Fe1 C5 C6 C11 119.5(2) . . . . ?
C4 C5 C6 Fe1 62.05(18) . . . . ?
C8 C5 C6 Fe1 -122.9(3) . . . . ?
C5 C6 C7 C3 -5.5(3) . . . . ?
C11 C6 C7 C3 169.7(3) . . . . ?
Fe1 C6 C7 C3 -68.24(17) . . . . ?
C5 C6 C7 Si2 -161.12(18) . . . . ?
C11 C6 C7 Si2 14.1(4) . . . . ?
Fe1 C6 C7 Si2 136.19(18) . . . . ?
C5 C6 C7 Fe1 62.69(18) . . . . ?
C11 C6 C7 Fe1 -122.1(3) . . . . ?
O3 C3 C7 C6 -172.5(2) . . . . ?
C4 C3 C7 C6 11.4(3) . . . . ?
Fe1 C3 C7 C6 60.24(16) . . . . ?
O3 C3 C7 Si2 -16.9(4) . . . . ?
C4 C3 C7 Si2 167.02(17) . . . . ?
Fe1 C3 C7 Si2 -144.2(2) . . . . ?
O3 C3 C7 Fe1 127.3(3) . . . . ?
C4 C3 C7 Fe1 -48.80(16) . . . . ?
C6 C5 C8 C9 -4.0(4) . . . . ?
C4 C5 C8 C9 170.1(3) . . . . ?
Fe1 C5 C8 C9 -92.3(3) . . . . ?
C5 C8 C9 C10 35.6(4) . . . . ?
C8 C9 C10 C11 -61.0(4) . . . . ?
C5 C6 C11 C10 -20.4(4) . . . . ?
C7 C6 C11 C10 164.9(3) . . . . ?
Fe1 C6 C11 C10 67.2(3) . . . . ?
C9 C10 C11 C6 51.2(4) . . . . ?
N1 C35 C36 N2 -0.1(3) . . . . ?
O1 C1 Fe1 C2 113(7) . . . . ?
O1 C1 Fe1 C34 -149(7) . . . . ?
O1 C1 Fe1 C6 2(7) . . . . ?
O1 C1 Fe1 C5 23(7) . . . . ?
O1 C1 Fe1 C4 -28(7) . . . . ?
O1 C1 Fe1 C7 -37(7) . . . . ?
O1 C1 Fe1 C3 -58(7) . . . . ?
O2 C2 Fe1 C1 -75(3) . . . . ?
O2 C2 Fe1 C34 -170(3) . . . . ?
O2 C2 Fe1 C6 20(3) . . . . ?
O2 C2 Fe1 C5 54(3) . . . . ?
O2 C2 Fe1 C4 90(3) . . . . ?
O2 C2 Fe1 C7 21(4) . . . . ?
O2 C2 Fe1 C3 93(3) . . . . ?
N1 C34 Fe1 C1 59.9(2) . . . . ?
N2 C34 Fe1 C1 -117.9(2) . . . . ?
N1 C34 Fe1 C2 151.9(2) . . . . ?
N2 C34 Fe1 C2 -25.9(3) . . . . ?
N1 C34 Fe1 C6 -46.4(4) . . . . ?
N2 C34 Fe1 C6 135.8(2) . . . . ?
N1 C34 Fe1 C5 -112.0(2) . . . . ?
N2 C34 Fe1 C5 70.2(3) . . . . ?
N1 C34 Fe1 C4 -101.3(2) . . . . ?
N2 C34 Fe1 C4 80.9(2) . . . . ?
N1 C34 Fe1 C7 -33.9(3) . . . . ?
N2 C34 Fe1 C7 148.3(2) . . . . ?
N1 C34 Fe1 C3 -64.2(2) . . . . ?
N2 C34 Fe1 C3 117.9(2) . . . . ?
C5 C6 Fe1 C1 154.51(17) . . . . ?
C7 C6 Fe1 C1 -87.86(16) . . . . ?
C11 C6 Fe1 C1 38.8(3) . . . . ?
C5 C6 Fe1 C2 61.31(18) . . . . ?
C7 C6 Fe1 C2 178.94(16) . . . . ?
C11 C6 Fe1 C2 -54.4(3) . . . . ?
C5 C6 Fe1 C34 -99.3(2) . . . . ?
C7 C6 Fe1 C34 18.4(3) . . . . ?
C11 C6 Fe1 C34 145.1(2) . . . . ?
C7 C6 Fe1 C5 117.6(2) . . . . ?
C11 C6 Fe1 C5 -115.7(3) . . . . ?
C5 C6 Fe1 C4 -37.29(14) . . . . ?
C7 C6 Fe1 C4 80.34(15) . . . . ?
C11 C6 Fe1 C4 -153.0(3) . . . . ?
C5 C6 Fe1 C7 -117.6(2) . . . . ?
C11 C6 Fe1 C7 126.7(3) . . . . ?
C5 C6 Fe1 C3 -79.16(15) . . . . ?
C7 C6 Fe1 C3 38.47(13) . . . . ?
C11 C6 Fe1 C3 165.2(3) . . . . ?
C6 C5 Fe1 C1 -33.7(2) . . . . ?
C4 C5 Fe1 C1 -152.63(17) . . . . ?
C8 C5 Fe1 C1 82.3(3) . . . . ?
C6 C5 Fe1 C2 -124.91(17) . . . . ?
C4 C5 Fe1 C2 116.20(17) . . . . ?
C8 C5 Fe1 C2 -8.8(3) . . . . ?
C6 C5 Fe1 C34 135.79(17) . . . . ?
C4 C5 Fe1 C34 16.9(2) . . . . ?
C8 C5 Fe1 C34 -108.1(3) . . . . ?
C4 C5 Fe1 C6 -118.9(2) . . . . ?
C8 C5 Fe1 C6 116.1(3) . . . . ?
C6 C5 Fe1 C4 118.9(2) . . . . ?
C8 C5 Fe1 C4 -125.0(3) . . . . ?
C6 C5 Fe1 C7 38.05(14) . . . . ?
C4 C5 Fe1 C7 -80.83(16) . . . . ?
C8 C5 Fe1 C7 154.1(3) . . . . ?
C6 C5 Fe1 C3 79.68(16) . . . . ?
C4 C5 Fe1 C3 -39.21(14) . . . . ?
C8 C5 Fe1 C3 -164.2(3) . . . . ?
C5 C4 Fe1 C1 70.4(3) . . . . ?
C3 C4 Fe1 C1 -43.1(3) . . . . ?
Si1 C4 Fe1 C1 -162.5(3) . . . . ?
C5 C4 Fe1 C2 -68.66(18) . . . . ?
C3 C4 Fe1 C2 177.80(15) . . . . ?
Si1 C4 Fe1 C2 58.4(2) . . . . ?
C5 C4 Fe1 C34 -168.23(16) . . . . ?
C3 C4 Fe1 C34 78.23(15) . . . . ?
Si1 C4 Fe1 C34 -41.2(2) . . . . ?
C5 C4 Fe1 C6 37.70(15) . . . . ?
C3 C4 Fe1 C6 -75.84(15) . . . . ?
Si1 C4 Fe1 C6 164.7(2) . . . . ?
C3 C4 Fe1 C5 -113.5(2) . . . . ?
Si1 C4 Fe1 C5 127.0(3) . . . . ?
C5 C4 Fe1 C7 81.03(16) . . . . ?
C3 C4 Fe1 C7 -32.51(13) . . . . ?
Si1 C4 Fe1 C7 -151.9(2) . . . . ?
C5 C4 Fe1 C3 113.5(2) . . . . ?
Si1 C4 Fe1 C3 -119.4(3) . . . . ?
C6 C7 Fe1 C1 94.38(16) . . . . ?
C3 C7 Fe1 C1 -151.19(15) . . . . ?
Si2 C7 Fe1 C1 -21.0(2) . . . . ?
C6 C7 Fe1 C2 -2.0(3) . . . . ?
C3 C7 Fe1 C2 112.4(3) . . . . ?
Si2 C7 Fe1 C2 -117.4(3) . . . . ?
C6 C7 Fe1 C34 -170.40(15) . . . . ?
C3 C7 Fe1 C34 -55.97(16) . . . . ?
Si2 C7 Fe1 C34 74.2(2) . . . . ?
C3 C7 Fe1 C6 114.4(2) . . . . ?
Si2 C7 Fe1 C6 -115.4(3) . . . . ?
C6 C7 Fe1 C5 -38.37(15) . . . . ?
C3 C7 Fe1 C5 76.06(15) . . . . ?
Si2 C7 Fe1 C5 -153.7(2) . . . . ?
C6 C7 Fe1 C4 -81.65(15) . . . . ?
C3 C7 Fe1 C4 32.78(13) . . . . ?
Si2 C7 Fe1 C4 163.0(2) . . . . ?
C6 C7 Fe1 C3 -114.4(2) . . . . ?
Si2 C7 Fe1 C3 130.2(3) . . . . ?
O3 C3 Fe1 C1 -83.6(3) . . . . ?
C7 C3 Fe1 C1 35.58(19) . . . . ?
C4 C3 Fe1 C1 161.87(16) . . . . ?
O3 C3 Fe1 C2 111.0(3) . . . . ?
C7 C3 Fe1 C2 -129.8(2) . . . . ?
C4 C3 Fe1 C2 -3.6(2) . . . . ?
O3 C3 Fe1 C34 10.6(3) . . . . ?
C7 C3 Fe1 C34 129.77(15) . . . . ?
C4 C3 Fe1 C34 -103.94(15) . . . . ?
O3 C3 Fe1 C6 -159.7(3) . . . . ?
C7 C3 Fe1 C6 -40.51(14) . . . . ?
C4 C3 Fe1 C6 85.78(16) . . . . ?
O3 C3 Fe1 C5 155.3(3) . . . . ?
C7 C3 Fe1 C5 -85.48(16) . . . . ?
C4 C3 Fe1 C5 40.81(15) . . . . ?
O3 C3 Fe1 C4 114.5(3) . . . . ?
C7 C3 Fe1 C4 -126.3(2) . . . . ?
O3 C3 Fe1 C7 -119.2(3) . . . . ?
C4 C3 Fe1 C7 126.3(2) . . . . ?
N2 C34 N1 C35 -1.3(3) . . . . ?
Fe1 C34 N1 C35 -179.58(19) . . . . ?
N2 C34 N1 C37 178.2(2) . . . . ?
Fe1 C34 N1 C37 -0.1(4) . . . . ?
C36 C35 N1 C34 0.9(3) . . . . ?
C36 C35 N1 C37 -178.6(3) . . . . ?
N1 C34 N2 C36 1.2(3) . . . . ?
Fe1 C34 N2 C36 179.4(2) . . . . ?
N1 C34 N2 C38 -177.6(3) . . . . ?
Fe1 C34 N2 C38 0.6(4) . . . . ?
C35 C36 N2 C34 -0.7(3) . . . . ?
C35 C36 N2 C38 178.2(3) . . . . ?
C5 C4 Si1 C14 153.4(3) . . . . ?
C3 C4 Si1 C14 -52.6(2) . . . . ?
Fe1 C4 Si1 C14 51.8(2) . . . . ?
C5 C4 Si1 C13 30.7(3) . . . . ?
C3 C4 Si1 C13 -175.3(2) . . . . ?
Fe1 C4 Si1 C13 -71.0(3) . . . . ?
C5 C4 Si1 C12 -88.7(3) . . . . ?
C3 C4 Si1 C12 65.4(2) . . . . ?
Fe1 C4 Si1 C12 169.7(2) . . . . ?
C6 C7 Si2 C17 165.1(2) . . . . ?
C3 C7 Si2 C17 13.7(3) . . . . ?
Fe1 C7 Si2 C17 -101.8(2) . . . . ?
C6 C7 Si2 C16 -72.3(3) . . . . ?
C3 C7 Si2 C16 136.3(2) . . . . ?
Fe1 C7 Si2 C16 20.8(3) . . . . ?
C6 C7 Si2 C15 46.5(3) . . . . ?
C3 C7 Si2 C15 -104.9(2) . . . . ?
Fe1 C7 Si2 C15 139.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.052

