# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_c07223
_database_code_depnum_ccdc_archive 'CCDC 1531258'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H58 Fe2 N2'
_chemical_formula_sum            'C34 H58 Fe2 N2'
_chemical_formula_weight         606.52

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4(1)2(1)2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'

_cell_length_a                   8.9474(3)
_cell_length_b                   8.9474(3)
_cell_length_c                   41.253(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3302.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5557
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.43

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8402
_exptl_absorpt_correction_T_max  0.8766
_exptl_absorpt_process_details   '(Blessing, 1995)'

_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  'Bruker-AXS SMART APEX-II 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            19222
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.14
_reflns_number_total             2957
_reflns_number_gt                2655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0186P)²+1.9544P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration .
_refine_ls_number_reflns         2957
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Fe Fe 0.42610(4) 0.47718(4) 0.227371(8) 0.01530(10) Uani 1 1 d . . .
N1 N 0.5804(2) 0.4196(2) 0.2500 0.0221(8) Uani 1 2 d S . .
N2 N 0.3696(2) 0.6304(2) 0.2500 0.0226(8) Uani 1 2 d S . .
C1 C 0.4639(3) 0.3972(3) 0.17876(5) 0.0163(6) Uani 1 1 d . . .
C2 C 0.3573(3) 0.5232(3) 0.17885(5) 0.0158(6) Uani 1 1 d . . .
C3 C 0.2329(3) 0.4735(3) 0.19754(6) 0.0172(6) Uani 1 1 d . . .
H3 H 0.1434 0.5289 0.2006 0.021 Uiso 1 1 calc R . .
C4 C 0.2608(3) 0.3297(3) 0.21091(6) 0.0162(6) Uani 1 1 d . . .
C5 C 0.4007(3) 0.2833(3) 0.19813(6) 0.0156(6) Uani 1 1 d . . .
H5 H 0.4456 0.1888 0.2021 0.019 Uiso 1 1 calc R . .
C6 C 0.6162(3) 0.3745(3) 0.16171(6) 0.0167(6) Uani 1 1 d . . .
C7 C 0.6681(3) 0.2125(3) 0.16632(6) 0.0253(7) Uani 1 1 d . . .
H7A H 0.6822 0.1923 0.1895 0.038 Uiso 1 1 calc R . .
H7B H 0.7627 0.1972 0.1548 0.038 Uiso 1 1 calc R . .
H7C H 0.5923 0.1443 0.1576 0.038 Uiso 1 1 calc R . .
C8 C 0.5992(3) 0.3973(3) 0.12472(6) 0.0223(7) Uani 1 1 d . . .
H8A H 0.5211 0.3306 0.1164 0.033 Uiso 1 1 calc R . .
H8B H 0.6941 0.3746 0.1140 0.033 Uiso 1 1 calc R . .
H8C H 0.5714 0.5013 0.1203 0.033 Uiso 1 1 calc R . .
C9 C 0.7416(3) 0.4733(3) 0.17532(6) 0.0234(7) Uani 1 1 d . . .
H9A H 0.7153 0.5787 0.1724 0.035 Uiso 1 1 calc R . .
H9B H 0.8350 0.4519 0.1638 0.035 Uiso 1 1 calc R . .
H9C H 0.7546 0.4524 0.1985 0.035 Uiso 1 1 calc R . .
C10 C 0.3500(3) 0.6752(3) 0.16170(6) 0.0185(6) Uani 1 1 d . . .
C11 C 0.2478(3) 0.7823(3) 0.18086(6) 0.0263(7) Uani 1 1 d . . .
H11A H 0.1444 0.7465 0.1798 0.040 Uiso 1 1 calc R . .
H11B H 0.2538 0.8826 0.1714 0.040 Uiso 1 1 calc R . .
H11C H 0.2803 0.7859 0.2035 0.040 Uiso 1 1 calc R . .
C12 C 0.2782(3) 0.6508(3) 0.12814(6) 0.0261(7) Uani 1 1 d . . .
H12A H 0.3427 0.5860 0.1151 0.039 Uiso 1 1 calc R . .
H12B H 0.2661 0.7474 0.1172 0.039 Uiso 1 1 calc R . .
H12C H 0.1802 0.6035 0.1308 0.039 Uiso 1 1 calc R . .
C13 C 0.4994(3) 0.7556(3) 0.15802(7) 0.0273(7) Uani 1 1 d . . .
H13A H 0.5457 0.7678 0.1794 0.041 Uiso 1 1 calc R . .
H13B H 0.4830 0.8540 0.1482 0.041 Uiso 1 1 calc R . .
H13C H 0.5656 0.6965 0.1441 0.041 Uiso 1 1 calc R . .
C14 C 0.1548(3) 0.2405(3) 0.23205(6) 0.0187(6) Uani 1 1 d . . .
C15 C 0.0603(3) 0.3447(3) 0.25322(7) 0.0294(7) Uani 1 1 d . . .
H15A H 0.1262 0.4098 0.2659 0.044 Uiso 1 1 calc R . .
H15B H -0.0015 0.2850 0.2680 0.044 Uiso 1 1 calc R . .
H15C H -0.0043 0.4059 0.2394 0.044 Uiso 1 1 calc R . .
C16 C 0.0508(3) 0.1530(3) 0.20928(6) 0.0231(6) Uani 1 1 d . . .
H16A H -0.0003 0.2227 0.1947 0.035 Uiso 1 1 calc R . .
H16B H -0.0234 0.0984 0.2221 0.035 Uiso 1 1 calc R . .
H16C H 0.1097 0.0819 0.1965 0.035 Uiso 1 1 calc R . .
C17 C 0.2417(3) 0.1303(3) 0.25347(7) 0.0300(7) Uani 1 1 d . . .
H17A H 0.2949 0.0586 0.2397 0.045 Uiso 1 1 calc R . .
H17B H 0.1717 0.0766 0.2676 0.045 Uiso 1 1 calc R . .
H17C H 0.3138 0.1852 0.2668 0.045 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
Fe N2 1.734(2) . ?
Fe N1 1.744(2) . ?
Fe C4 2.095(2) . ?
Fe C3 2.123(3) . ?
Fe C5 2.125(2) . ?
Fe C2 2.134(2) . ?
Fe C1 2.156(2) . ?
Fe Fe 2.2324(7) 5_665 ?
N1 Fe 1.744(2) 5_665 ?
N2 Fe 1.734(2) 5_665 ?
C1 C5 1.413(3) . ?
C1 C2 1.477(3) . ?
C1 C6 1.547(4) . ?
C2 C3 1.425(4) . ?
C2 C10 1.535(4) . ?
C3 C4 1.422(4) . ?
C4 C5 1.420(4) . ?
C4 C14 1.515(3) . ?
C6 C7 1.534(4) . ?
C6 C9 1.535(4) . ?
C6 C8 1.547(3) . ?
C10 C13 1.526(4) . ?
C10 C12 1.541(3) . ?
C10 C11 1.543(4) . ?
C14 C15 1.532(4) . ?
C14 C17 1.536(4) . ?
C14 C16 1.537(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe N1 100.14(9) . . ?
N2 Fe C4 117.82(9) . . ?
N1 Fe C4 123.10(9) . . ?
N2 Fe C3 94.99(10) . . ?
N1 Fe C3 161.88(9) . . ?
C4 Fe C3 39.40(10) . . ?
N2 Fe C5 156.90(9) . . ?
N1 Fe C5 98.48(10) . . ?
C4 Fe C5 39.32(10) . . ?
C3 Fe C5 64.60(10) . . ?
N2 Fe C2 105.56(9) . . ?
N1 Fe C2 141.94(8) . . ?
C4 Fe C2 67.28(10) . . ?
C3 Fe C2 39.12(10) . . ?
C5 Fe C2 66.06(10) . . ?
N2 Fe C1 143.99(9) . . ?
N1 Fe C1 106.00(9) . . ?
C4 Fe C1 66.44(9) . . ?
C3 Fe C1 65.38(10) . . ?
C5 Fe C1 38.54(9) . . ?
C2 Fe C1 40.27(9) . . ?
N2 Fe Fe 49.93(7) . 5_665 ?
N1 Fe Fe 50.21(7) . 5_665 ?
C4 Fe Fe 142.08(7) . 5_665 ?
C3 Fe Fe 143.78(7) . 5_665 ?
C5 Fe Fe 146.37(7) . 5_665 ?
C2 Fe Fe 145.23(8) . 5_665 ?
C1 Fe Fe 147.75(7) . 5_665 ?
Fe N1 Fe 79.58(13) 5_665 . ?
Fe N2 Fe 80.13(13) 5_665 . ?
C5 C1 C2 106.9(2) . . ?
C5 C1 C6 121.0(2) . . ?
C2 C1 C6 132.1(2) . . ?
C5 C1 Fe 69.55(13) . . ?
C2 C1 Fe 69.08(13) . . ?
C6 C1 Fe 127.22(17) . . ?
C3 C2 C1 105.5(2) . . ?
C3 C2 C10 119.5(2) . . ?
C1 C2 C10 134.6(2) . . ?
C3 C2 Fe 70.00(13) . . ?
C1 C2 Fe 70.65(13) . . ?
C10 C2 Fe 128.00(17) . . ?
C4 C3 C2 110.8(2) . . ?
C4 C3 Fe 69.27(14) . . ?
C2 C3 Fe 70.88(14) . . ?
C5 C4 C3 106.0(2) . . ?
C5 C4 C14 127.7(2) . . ?
C3 C4 C14 126.1(2) . . ?
C5 C4 Fe 71.46(14) . . ?
C3 C4 Fe 71.33(15) . . ?
C14 C4 Fe 125.92(16) . . ?
C1 C5 C4 110.6(2) . . ?
C1 C5 Fe 71.91(14) . . ?
C4 C5 Fe 69.22(14) . . ?
C7 C6 C9 106.2(2) . . ?
C7 C6 C1 109.5(2) . . ?
C9 C6 C1 113.7(2) . . ?
C7 C6 C8 106.1(2) . . ?
C9 C6 C8 110.9(2) . . ?
C1 C6 C8 110.1(2) . . ?
C13 C10 C2 115.2(2) . . ?
C13 C10 C12 110.0(2) . . ?
C2 C10 C12 107.8(2) . . ?
C13 C10 C11 106.1(2) . . ?
C2 C10 C11 109.8(2) . . ?
C12 C10 C11 107.5(2) . . ?
C4 C14 C15 110.7(2) . . ?
C4 C14 C17 110.7(2) . . ?
C15 C14 C17 110.0(2) . . ?
C4 C14 C16 107.20(19) . . ?
C15 C14 C16 108.9(2) . . ?
C17 C14 C16 109.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe N1 Fe 0.0 . . . 5_665 ?
C4 Fe N1 Fe -133.05(9) . . . 5_665 ?
C3 Fe N1 Fe -146.2(3) . . . 5_665 ?
C5 Fe N1 Fe -166.27(7) . . . 5_665 ?
C2 Fe N1 Fe 132.10(14) . . . 5_665 ?
C1 Fe N1 Fe 154.98(7) . . . 5_665 ?
N1 Fe N2 Fe 0.0 . . . 5_665 ?
C4 Fe N2 Fe 136.19(8) . . . 5_665 ?
C3 Fe N2 Fe 169.99(7) . . . 5_665 ?
C5 Fe N2 Fe 143.2(2) . . . 5_665 ?
C2 Fe N2 Fe -151.65(8) . . . 5_665 ?
C1 Fe N2 Fe -136.26(14) . . . 5_665 ?
N2 Fe C1 C5 -141.62(16) . . . . ?
N1 Fe C1 C5 83.46(15) . . . . ?
C4 Fe C1 C5 -36.19(15) . . . . ?
C3 Fe C1 C5 -79.52(16) . . . . ?
C2 Fe C1 C5 -118.3(2) . . . . ?
Fe Fe C1 C5 120.97(15) 5_665 . . . ?
N2 Fe C1 C2 -23.3(2) . . . . ?
N1 Fe C1 C2 -158.23(14) . . . . ?
C4 Fe C1 C2 82.12(17) . . . . ?
C3 Fe C1 C2 38.80(16) . . . . ?
C5 Fe C1 C2 118.3(2) . . . . ?
Fe Fe C1 C2 -120.71(15) 5_665 . . . ?
N2 Fe C1 C6 104.4(2) . . . . ?
N1 Fe C1 C6 -30.5(2) . . . . ?
C4 Fe C1 C6 -150.2(2) . . . . ?
C3 Fe C1 C6 166.5(2) . . . . ?
C5 Fe C1 C6 -114.0(3) . . . . ?
C2 Fe C1 C6 127.7(3) . . . . ?
Fe Fe C1 C6 7.0(3) 5_665 . . . ?
C5 C1 C2 C3 -2.2(3) . . . . ?
C6 C1 C2 C3 176.5(2) . . . . ?
Fe C1 C2 C3 -61.71(16) . . . . ?
C5 C1 C2 C10 -175.7(3) . . . . ?
C6 C1 C2 C10 2.9(5) . . . . ?
Fe C1 C2 C10 124.8(3) . . . . ?
C5 C1 C2 Fe 59.55(16) . . . . ?
C6 C1 C2 Fe -121.8(3) . . . . ?
N2 Fe C2 C3 -78.50(16) . . . . ?
N1 Fe C2 C3 150.81(15) . . . . ?
C4 Fe C2 C3 35.62(16) . . . . ?
C5 Fe C2 C3 78.59(16) . . . . ?
C1 Fe C2 C3 115.5(2) . . . . ?
Fe Fe C2 C3 -118.09(16) 5_665 . . . ?
N2 Fe C2 C1 166.03(14) . . . . ?
N1 Fe C2 C1 35.3(2) . . . . ?
C4 Fe C2 C1 -79.85(17) . . . . ?
C3 Fe C2 C1 -115.5(2) . . . . ?
C5 Fe C2 C1 -36.88(15) . . . . ?
Fe Fe C2 C1 126.44(14) 5_665 . . . ?
N2 Fe C2 C10 33.9(2) . . . . ?
N1 Fe C2 C10 -96.8(2) . . . . ?
C4 Fe C2 C10 148.0(2) . . . . ?
C3 Fe C2 C10 112.4(3) . . . . ?
C5 Fe C2 C10 -169.0(2) . . . . ?
C1 Fe C2 C10 -132.1(3) . . . . ?
Fe Fe C2 C10 -5.7(3) 5_665 . . . ?
C1 C2 C3 C4 4.3(3) . . . . ?
C10 C2 C3 C4 179.0(2) . . . . ?
Fe C2 C3 C4 -57.85(17) . . . . ?
C1 C2 C3 Fe 62.15(16) . . . . ?
C10 C2 C3 Fe -123.1(2) . . . . ?
N2 Fe C3 C4 -129.19(14) . . . . ?
N1 Fe C3 C4 17.4(3) . . . . ?
C5 Fe C3 C4 39.54(14) . . . . ?
C2 Fe C3 C4 122.2(2) . . . . ?
C1 Fe C3 C4 82.25(16) . . . . ?
Fe Fe C3 C4 -116.18(15) 5_665 . . . ?
N2 Fe C3 C2 108.63(15) . . . . ?
N1 Fe C3 C2 -104.7(3) . . . . ?
C4 Fe C3 C2 -122.2(2) . . . . ?
C5 Fe C3 C2 -82.64(17) . . . . ?
C1 Fe C3 C2 -39.93(15) . . . . ?
Fe Fe C3 C2 121.64(15) 5_665 . . . ?
C2 C3 C4 C5 -4.7(3) . . . . ?
Fe C3 C4 C5 -63.52(16) . . . . ?
C2 C3 C4 C14 -179.9(2) . . . . ?
Fe C3 C4 C14 121.3(2) . . . . ?
C2 C3 C4 Fe 58.79(18) . . . . ?
N2 Fe C4 C5 175.64(13) . . . . ?
N1 Fe C4 C5 -58.79(16) . . . . ?
C3 Fe C4 C5 114.8(2) . . . . ?
C2 Fe C4 C5 79.45(15) . . . . ?
C1 Fe C4 C5 35.49(14) . . . . ?
Fe Fe C4 C5 -124.82(13) 5_665 . . . ?
N2 Fe C4 C3 60.82(16) . . . . ?
N1 Fe C4 C3 -173.61(13) . . . . ?
C5 Fe C4 C3 -114.8(2) . . . . ?
C2 Fe C4 C3 -35.37(14) . . . . ?
C1 Fe C4 C3 -79.33(16) . . . . ?
Fe Fe C4 C3 120.36(14) 5_665 . . . ?
N2 Fe C4 C14 -60.7(3) . . . . ?
N1 Fe C4 C14 64.8(3) . . . . ?
C3 Fe C4 C14 -121.6(3) . . . . ?
C5 Fe C4 C14 123.6(3) . . . . ?
C2 Fe C4 C14 -156.9(3) . . . . ?
C1 Fe C4 C14 159.1(3) . . . . ?
Fe Fe C4 C14 -1.2(3) 5_665 . . . ?
C2 C1 C5 C4 -0.7(3) . . . . ?
C6 C1 C5 C4 -179.5(2) . . . . ?
Fe C1 C5 C4 58.56(17) . . . . ?
C2 C1 C5 Fe -59.25(16) . . . . ?
C6 C1 C5 Fe 121.9(2) . . . . ?
C3 C4 C5 C1 3.3(3) . . . . ?
C14 C4 C5 C1 178.3(2) . . . . ?
Fe C4 C5 C1 -60.16(17) . . . . ?
C3 C4 C5 Fe 63.43(16) . . . . ?
C14 C4 C5 Fe -121.5(2) . . . . ?
N2 Fe C5 C1 111.5(2) . . . . ?
N1 Fe C5 C1 -105.09(14) . . . . ?
C4 Fe C5 C1 121.3(2) . . . . ?
C3 Fe C5 C1 81.71(16) . . . . ?
C2 Fe C5 C1 38.51(15) . . . . ?
Fe Fe C5 C1 -124.31(15) 5_665 . . . ?
N2 Fe C5 C4 -9.9(3) . . . . ?
N1 Fe C5 C4 133.58(13) . . . . ?
C3 Fe C5 C4 -39.63(14) . . . . ?
C2 Fe C5 C4 -82.83(16) . . . . ?
C1 Fe C5 C4 -121.3(2) . . . . ?
Fe Fe C5 C4 114.36(16) 5_665 . . . ?
C5 C1 C6 C7 6.5(3) . . . . ?
C2 C1 C6 C7 -171.9(3) . . . . ?
Fe C1 C6 C7 93.3(2) . . . . ?
C5 C1 C6 C9 -112.0(3) . . . . ?
C2 C1 C6 C9 69.5(3) . . . . ?
Fe C1 C6 C9 -25.2(3) . . . . ?
C5 C1 C6 C8 122.8(2) . . . . ?
C2 C1 C6 C8 -55.6(3) . . . . ?
Fe C1 C6 C8 -150.37(19) . . . . ?
C3 C2 C10 C13 149.1(2) . . . . ?
C1 C2 C10 C13 -38.1(4) . . . . ?
Fe C2 C10 C13 62.3(3) . . . . ?
C3 C2 C10 C12 -87.6(3) . . . . ?
C1 C2 C10 C12 85.2(3) . . . . ?
Fe C2 C10 C12 -174.37(18) . . . . ?
C3 C2 C10 C11 29.3(3) . . . . ?
C1 C2 C10 C11 -157.9(3) . . . . ?
Fe C2 C10 C11 -57.5(3) . . . . ?
C5 C4 C14 C15 153.0(2) . . . . ?
C3 C4 C14 C15 -32.8(3) . . . . ?
Fe C4 C14 C15 59.4(3) . . . . ?
C5 C4 C14 C17 30.8(3) . . . . ?
C3 C4 C14 C17 -155.1(2) . . . . ?
Fe C4 C14 C17 -62.8(3) . . . . ?
C5 C4 C14 C16 -88.3(3) . . . . ?
C3 C4 C14 C16 85.8(3) . . . . ?
Fe C4 C14 C16 178.04(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.14
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.047
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mima62
_database_code_depnum_ccdc_archive 'CCDC 1531264'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H58 Fe2 S4'
_chemical_formula_weight         706.74

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.0731(3)
_cell_length_b                   12.2254(3)
_cell_length_c                   16.5630(5)
_cell_angle_alpha                80.822(3)
_cell_angle_beta                 77.884(3)
_cell_angle_gamma                66.822(3)
_cell_volume                     1826.57(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32459
_cell_measurement_theta_min      2.7310
_cell_measurement_theta_max      30.5670

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            139454
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         30.91
_reflns_number_total             10910
_reflns_number_gt                9129
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44)  
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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. 

 One tert-butyl group is disordered and was refined on two positions.
;

_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)+(0.0400P)²+1.8864P] 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         10910
_refine_ls_number_parameters     392
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.052
_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 0.85258(3) 0.36379(2) 0.233299(15) 0.01216(6) Uani 1 1 d . . .
Fe2 Fe 0.58936(3) 0.64557(2) 0.280312(15) 0.01176(6) Uani 1 1 d . . .
S1 S 0.94770(5) 0.49478(4) 0.20617(3) 0.01824(9) Uani 1 1 d . . .
S2 S 0.79657(5) 0.65696(4) 0.23171(3) 0.01708(9) Uani 1 1 d . . .
S3 S 0.66897(5) 0.45225(4) 0.33554(3) 0.01533(9) Uani 1 1 d . . .
S4 S 0.62032(5) 0.48374(4) 0.21822(3) 0.01496(9) Uani 1 1 d . . .
C1 C 0.95084(19) 0.24173(15) 0.14329(10) 0.0137(3) Uani 1 1 d . . .
C2 C 0.83783(19) 0.20663(14) 0.19826(11) 0.0136(3) Uani 1 1 d . . .
C3 C 0.87127(19) 0.18813(15) 0.27971(11) 0.0148(3) Uani 1 1 d . . .
H3 H 0.8139 0.1660 0.3278 0.018 Uiso 1 1 calc R . .
C4 C 1.00129(19) 0.20693(16) 0.27985(11) 0.0159(3) Uani 1 1 d . A .
C5 C 1.05112(19) 0.23707(16) 0.19563(11) 0.0160(3) Uani 1 1 d . . .
H5 H 1.1386 0.2521 0.1764 0.019 Uiso 1 1 calc R . .
C6 C 0.9789(2) 0.27381(16) 0.04905(11) 0.0176(3) Uani 1 1 d . . .
C7 C 1.1262(2) 0.29055(19) 0.02487(12) 0.0252(4) Uani 1 1 d . . .
H7A H 1.2049 0.2164 0.0403 0.038 Uiso 1 1 calc R . .
H7B H 1.1231 0.3554 0.0540 0.038 Uiso 1 1 calc R . .
H7C H 1.1443 0.3104 -0.0351 0.038 Uiso 1 1 calc R . .
C8 C 0.9925(2) 0.17244(18) -0.00056(12) 0.0233(4) Uani 1 1 d . . .
H8A H 1.0656 0.0974 0.0189 0.035 Uiso 1 1 calc R . .
H8B H 1.0229 0.1914 -0.0596 0.035 Uiso 1 1 calc R . .
H8C H 0.8977 0.1640 0.0074 0.035 Uiso 1 1 calc R . .
C9 C 0.8615(2) 0.39122(17) 0.02062(12) 0.0238(4) Uani 1 1 d . . .
H9A H 0.8838 0.4072 -0.0396 0.036 Uiso 1 1 calc R . .
H9B H 0.8604 0.4569 0.0482 0.036 Uiso 1 1 calc R . .
H9C H 0.7654 0.3845 0.0351 0.036 Uiso 1 1 calc R . .
C10 C 0.7160(2) 0.17132(17) 0.18229(12) 0.0194(4) Uani 1 1 d . . .
C11 C 0.7914(3) 0.03964(19) 0.16140(15) 0.0300(5) Uani 1 1 d . . .
H11A H 0.7183 0.0117 0.1508 0.045 Uiso 1 1 calc R . .
H11B H 0.8374 -0.0097 0.2082 0.045 Uiso 1 1 calc R . .
H11C H 0.8663 0.0335 0.1120 0.045 Uiso 1 1 calc R . .
C12 C 0.6296(2) 0.24669(19) 0.11390(13) 0.0256(4) Uani 1 1 d . . .
H12A H 0.5529 0.2179 0.1106 0.038 Uiso 1 1 calc R . .
H12B H 0.6957 0.2400 0.0607 0.038 Uiso 1 1 calc R . .
H12C H 0.5846 0.3304 0.1266 0.038 Uiso 1 1 calc R . .
C13 C 0.6032(2) 0.1767(2) 0.26142(14) 0.0287(4) Uani 1 1 d . . .
H13A H 0.5625 0.2574 0.2798 0.043 Uiso 1 1 calc R . .
H13B H 0.6507 0.1194 0.3050 0.043 Uiso 1 1 calc R . .
H13C H 0.5242 0.1566 0.2499 0.043 Uiso 1 1 calc R . .
C14 C 1.0778(2) 0.18475(19) 0.35408(12) 0.0242(4) Uani 1 1 d D . .
C15 C 0.9769(3) 0.2597(3) 0.42451(15) 0.0316(7) Uani 0.850(5) 1 d PDU A 1
H15A H 1.0268 0.2397 0.4728 0.047 Uiso 0.850(5) 1 calc PR A 1
H15B H 0.8871 0.2428 0.4396 0.047 Uiso 0.850(5) 1 calc PR A 1
H15C H 0.9523 0.3447 0.4063 0.047 Uiso 0.850(5) 1 calc PR A 1
C16 C 1.1112(3) 0.0507(2) 0.38777(18) 0.0392(8) Uani 0.850(5) 1 d PD A 1
H16A H 1.1802 -0.0013 0.3458 0.059 Uiso 0.850(5) 1 calc PR A 1
H16B H 1.0201 0.0357 0.4001 0.059 Uiso 0.850(5) 1 calc PR A 1
H16C H 1.1540 0.0341 0.4384 0.059 Uiso 0.850(5) 1 calc PR A 1
C17 C 1.2168(3) 0.2060(3) 0.33056(17) 0.0377(8) Uani 0.850(5) 1 d PD A 1
H17A H 1.2809 0.1544 0.2871 0.057 Uiso 0.850(5) 1 calc PR A 1
H17B H 1.2654 0.1877 0.3792 0.057 Uiso 0.850(5) 1 calc PR A 1
H17C H 1.1957 0.2898 0.3098 0.057 Uiso 0.850(5) 1 calc PR A 1
C15' C 0.9859(17) 0.1883(18) 0.4361(8) 0.037(4) Uiso 0.150(5) 1 d PDU A 2
H15D H 1.0458 0.1729 0.4793 0.055 Uiso 0.150(5) 1 calc PR A 2
H15E H 0.9434 0.1270 0.4431 0.055 Uiso 0.150(5) 1 calc PR A 2
H15F H 0.9072 0.2671 0.4406 0.055 Uiso 0.150(5) 1 calc PR A 2
C16' C 1.2195(14) 0.0749(11) 0.3423(10) 0.033(4) Uiso 0.150(5) 1 d PD A 2
H16D H 1.2725 0.0810 0.2860 0.049 Uiso 0.150(5) 1 calc PR A 2
H16E H 1.1962 0.0028 0.3509 0.049 Uiso 0.150(5) 1 calc PR A 2
H16F H 1.2806 0.0705 0.3826 0.049 Uiso 0.150(5) 1 calc PR A 2
C17' C 1.1443(17) 0.2880(12) 0.3452(10) 0.033(4) Uiso 0.150(5) 1 d PD A 2
H17D H 1.2063 0.2877 0.2909 0.050 Uiso 0.150(5) 1 calc PR A 2
H17E H 1.2029 0.2727 0.3891 0.050 Uiso 0.150(5) 1 calc PR A 2
H17F H 1.0640 0.3660 0.3501 0.050 Uiso 0.150(5) 1 calc PR A 2
C18 C 0.35302(18) 0.71873(15) 0.29345(10) 0.0134(3) Uani 1 1 d . . .
C19 C 0.42157(19) 0.79559(15) 0.23960(11) 0.0143(3) Uani 1 1 d . . .
C20 C 0.50165(19) 0.82458(15) 0.29019(10) 0.0142(3) Uani 1 1 d . . .
H20 H 0.5533 0.8768 0.2721 0.017 Uiso 1 1 calc R . .
C21 C 0.49275(18) 0.76453(15) 0.37065(10) 0.0134(3) Uani 1 1 d . . .
C22 C 0.40033(18) 0.70117(15) 0.37153(10) 0.0136(3) Uani 1 1 d . . .
H22 H 0.3736 0.6533 0.4181 0.016 Uiso 1 1 calc R . .
C23 C 0.23494(19) 0.67356(16) 0.28464(12) 0.0175(3) Uani 1 1 d . . .
C24 C 0.2417(2) 0.56297(19) 0.34576(14) 0.0254(4) Uani 1 1 d . . .
H24A H 0.1680 0.5335 0.3382 0.038 Uiso 1 1 calc R . .
H24B H 0.2221 0.5848 0.4027 0.038 Uiso 1 1 calc R . .
H24C H 0.3392 0.5003 0.3353 0.038 Uiso 1 1 calc R . .
C25 C 0.2410(2) 0.63789(18) 0.19885(13) 0.0221(4) Uani 1 1 d . . .
H25A H 0.2268 0.7078 0.1585 0.033 Uiso 1 1 calc R . .
H25B H 0.1635 0.6075 0.2011 0.033 Uiso 1 1 calc R . .
H25C H 0.3365 0.5756 0.1822 0.033 Uiso 1 1 calc R . .
C26 C 0.0862(2) 0.77419(19) 0.30896(14) 0.0262(4) Uani 1 1 d . . .
H26A H 0.0798 0.8462 0.2716 0.039 Uiso 1 1 calc R . .
H26B H 0.0770 0.7914 0.3661 0.039 Uiso 1 1 calc R . .
H26C H 0.0070 0.7490 0.3046 0.039 Uiso 1 1 calc R . .
C27 C 0.4146(2) 0.84955(17) 0.14949(11) 0.0191(4) Uani 1 1 d . . .
C28 C 0.4851(2) 0.75493(19) 0.08635(12) 0.0238(4) Uani 1 1 d . . .
H28A H 0.5881 0.7107 0.0919 0.036 Uiso 1 1 calc R . .
H28B H 0.4786 0.7943 0.0301 0.036 Uiso 1 1 calc R . .
H28C H 0.4335 0.6995 0.0968 0.036 Uiso 1 1 calc R . .
C29 C 0.2562(2) 0.92726(19) 0.13747(14) 0.0289(4) Uani 1 1 d . . .
H29A H 0.1987 0.8766 0.1452 0.043 Uiso 1 1 calc R . .
H29B H 0.2559 0.9676 0.0814 0.043 Uiso 1 1 calc R . .
H29C H 0.2132 0.9870 0.1781 0.043 Uiso 1 1 calc R . .
C30 C 0.5013(3) 0.9324(2) 0.12790(12) 0.0279(4) Uani 1 1 d . . .
H30A H 0.4584 0.9970 0.1648 0.042 Uiso 1 1 calc R . .
H30B H 0.4973 0.9663 0.0703 0.042 Uiso 1 1 calc R . .
H30C H 0.6034 0.8866 0.1348 0.042 Uiso 1 1 calc R . .
C31 C 0.5571(2) 0.77386(16) 0.44308(11) 0.0174(3) Uani 1 1 d . . .
C32 C 0.4324(3) 0.8442(3) 0.50714(15) 0.0413(6) Uani 1 1 d . . .
H32A H 0.3811 0.9244 0.4822 0.062 Uiso 1 1 calc R . .
H32B H 0.4721 0.8504 0.5547 0.062 Uiso 1 1 calc R . .
H32C H 0.3638 0.8031 0.5257 0.062 Uiso 1 1 calc R . .
C33 C 0.6633(3) 0.8386(2) 0.41492(14) 0.0318(5) Uani 1 1 d . . .
H33A H 0.7430 0.7946 0.3730 0.048 Uiso 1 1 calc R . .
H33B H 0.7038 0.8434 0.4625 0.048 Uiso 1 1 calc R . .
H33C H 0.6113 0.9194 0.3911 0.048 Uiso 1 1 calc R . .
C34 C 0.6376(3) 0.6503(2) 0.48404(15) 0.0353(5) Uani 1 1 d . . .
H34A H 0.5709 0.6072 0.5009 0.053 Uiso 1 1 calc R . .
H34B H 0.6720 0.6591 0.5329 0.053 Uiso 1 1 calc R . .
H34C H 0.7215 0.6054 0.4446 0.053 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 C5 2.0334(17) . ?
Fe1 C4 2.0659(17) . ?
Fe1 C1 2.0873(16) . ?
Fe1 C3 2.1105(17) . ?
Fe1 S1 2.1171(5) . ?
Fe1 C2 2.1604(16) . ?
Fe1 S4 2.2615(5) . ?
Fe1 S3 2.2699(5) . ?
Fe2 C20 2.0318(17) . ?
Fe2 C21 2.0664(16) . ?
Fe2 C19 2.0782(17) . ?
Fe2 C22 2.1146(16) . ?
Fe2 S2 2.1241(5) . ?
Fe2 C18 2.1642(16) . ?
Fe2 S4 2.2578(5) . ?
Fe2 S3 2.2786(5) . ?
S1 S2 2.0121(6) . ?
S3 S4 2.0437(6) . ?
C1 C5 1.443(2) . ?
C1 C2 1.461(2) . ?
C1 C6 1.542(2) . ?
C2 C3 1.421(2) . ?
C2 C10 1.533(2) . ?
C3 C4 1.416(3) . ?
C4 C5 1.422(2) . ?
C4 C14 1.519(2) . ?
C6 C9 1.537(3) . ?
C6 C7 1.539(3) . ?
C6 C8 1.541(3) . ?
C10 C12 1.530(3) . ?
C10 C13 1.536(3) . ?
C10 C11 1.547(3) . ?
C14 C15' 1.472(11) . ?
C14 C17 1.484(3) . ?
C14 C16' 1.528(11) . ?
C14 C15 1.531(3) . ?
C14 C16 1.569(3) . ?
C14 C17' 1.621(11) . ?
C18 C22 1.427(2) . ?
C18 C19 1.463(2) . ?
C18 C23 1.535(2) . ?
C19 C20 1.443(2) . ?
C19 C27 1.537(2) . ?
C20 C21 1.419(2) . ?
C21 C22 1.423(2) . ?
C21 C31 1.517(2) . ?
C23 C25 1.534(3) . ?
C23 C26 1.541(3) . ?
C23 C24 1.542(3) . ?
C27 C28 1.537(3) . ?
C27 C30 1.538(3) . ?
C27 C29 1.538(3) . ?
C31 C32 1.525(3) . ?
C31 C33 1.525(3) . ?
C31 C34 1.530(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Fe1 C4 40.57(7) . . ?
C5 Fe1 C1 40.97(7) . . ?
C4 Fe1 C1 69.19(7) . . ?
C5 Fe1 C3 66.07(7) . . ?
C4 Fe1 C3 39.63(7) . . ?
C1 Fe1 C3 66.93(7) . . ?
C5 Fe1 S1 89.61(5) . . ?
C4 Fe1 S1 108.85(5) . . ?
C1 Fe1 S1 108.16(5) . . ?
C3 Fe1 S1 148.47(5) . . ?
C5 Fe1 C2 66.80(7) . . ?
C4 Fe1 C2 67.21(7) . . ?
C1 Fe1 C2 40.18(7) . . ?
C3 Fe1 C2 38.83(6) . . ?
S1 Fe1 C2 148.27(5) . . ?
C5 Fe1 S4 152.99(5) . . ?
C4 Fe1 S4 150.83(5) . . ?
C1 Fe1 S4 112.35(5) . . ?
C3 Fe1 S4 112.38(5) . . ?
S1 Fe1 S4 98.422(19) . . ?
C2 Fe1 S4 94.79(5) . . ?
C5 Fe1 S3 150.69(5) . . ?
C4 Fe1 S3 110.69(5) . . ?
C1 Fe1 S3 152.20(5) . . ?
C3 Fe1 S3 94.84(5) . . ?
S1 Fe1 S3 98.245(19) . . ?
C2 Fe1 S3 112.76(5) . . ?
S4 Fe1 S3 53.615(16) . . ?
C20 Fe2 C21 40.49(7) . . ?
C20 Fe2 C19 41.08(7) . . ?
C21 Fe2 C19 69.24(7) . . ?
C20 Fe2 C22 66.10(7) . . ?
C21 Fe2 C22 39.78(7) . . ?
C19 Fe2 C22 66.93(7) . . ?
C20 Fe2 S2 89.71(5) . . ?
C21 Fe2 S2 106.21(5) . . ?
C19 Fe2 S2 110.91(5) . . ?
C22 Fe2 S2 145.73(5) . . ?
C20 Fe2 C18 67.08(7) . . ?
C21 Fe2 C18 67.52(6) . . ?
C19 Fe2 C18 40.28(7) . . ?
C22 Fe2 C18 38.93(6) . . ?
S2 Fe2 C18 151.19(5) . . ?
C20 Fe2 S4 151.36(5) . . ?
C21 Fe2 S4 153.80(5) . . ?
C19 Fe2 S4 111.09(5) . . ?
C22 Fe2 S4 114.83(5) . . ?
S2 Fe2 S4 98.115(19) . . ?
C18 Fe2 S4 95.40(5) . . ?
C20 Fe2 S3 152.41(5) . . ?
C21 Fe2 S3 112.10(5) . . ?
C19 Fe2 S3 149.31(5) . . ?
C22 Fe2 S3 94.14(5) . . ?
S2 Fe2 S3 98.320(19) . . ?
C18 Fe2 S3 110.16(5) . . ?
S4 Fe2 S3 53.551(16) . . ?
S2 S1 Fe1 110.75(2) . . ?
S1 S2 Fe2 110.54(2) . . ?
S4 S3 Fe1 62.980(18) . . ?
S4 S3 Fe2 62.705(18) . . ?
Fe1 S3 Fe2 100.909(19) . . ?
S3 S4 Fe2 63.744(18) . . ?
S3 S4 Fe1 63.404(18) . . ?
Fe2 S4 Fe1 101.812(18) . . ?
C5 C1 C2 105.49(14) . . ?
C5 C1 C6 121.19(16) . . ?
C2 C1 C6 133.26(15) . . ?
C5 C1 Fe1 67.51(9) . . ?
C2 C1 Fe1 72.60(9) . . ?
C6 C1 Fe1 125.61(12) . . ?
C3 C2 C1 106.90(15) . . ?
C3 C2 C10 119.42(16) . . ?
C1 C2 C10 132.94(15) . . ?
C3 C2 Fe1 68.69(9) . . ?
C1 C2 Fe1 67.22(9) . . ?
C10 C2 Fe1 136.35(12) . . ?
C4 C3 C2 111.16(16) . . ?
C4 C3 Fe1 68.48(10) . . ?
C2 C3 Fe1 72.48(10) . . ?
C3 C4 C5 105.56(15) . . ?
C3 C4 C14 125.97(17) . . ?
C5 C4 C14 128.12(17) . . ?
C3 C4 Fe1 71.88(10) . . ?
C5 C4 Fe1 68.48(10) . . ?
C14 C4 Fe1 129.20(13) . . ?
C4 C5 C1 110.81(16) . . ?
C4 C5 Fe1 70.94(10) . . ?
C1 C5 Fe1 71.52(10) . . ?
C9 C6 C7 106.79(16) . . ?
C9 C6 C8 109.87(15) . . ?
C7 C6 C8 105.87(15) . . ?
C9 C6 C1 112.69(15) . . ?
C7 C6 C1 109.45(15) . . ?
C8 C6 C1 111.81(15) . . ?
C12 C10 C2 116.67(16) . . ?
C12 C10 C13 106.24(17) . . ?
C2 C10 C13 110.23(15) . . ?
C12 C10 C11 109.83(16) . . ?
C2 C10 C11 105.71(15) . . ?
C13 C10 C11 107.92(17) . . ?
C15' C14 C17 128.4(7) . . ?
C15' C14 C4 116.2(7) . . ?
C17 C14 C4 111.47(18) . . ?
C15' C14 C16' 115.8(9) . . ?
C17 C14 C16' 62.9(6) . . ?
C4 C14 C16' 108.8(6) . . ?
C15' C14 C15 32.3(7) . . ?
C17 C14 C15 111.2(2) . . ?
C4 C14 C15 111.29(16) . . ?
C16' C14 C15 138.2(6) . . ?
C15' C14 C16 74.5(8) . . ?
C17 C14 C16 109.6(2) . . ?
C4 C14 C16 106.77(18) . . ?
C16' C14 C16 49.5(6) . . ?
C15 C14 C16 106.3(2) . . ?
C15' C14 C17' 107.7(9) . . ?
C17 C14 C17' 37.7(6) . . ?
C4 C14 C17' 106.7(6) . . ?
C16' C14 C17' 100.1(8) . . ?
C15 C14 C17' 79.6(6) . . ?
C16 C14 C17' 140.8(6) . . ?
C22 C18 C19 106.29(14) . . ?
C22 C18 C23 119.75(15) . . ?
C19 C18 C23 133.36(15) . . ?
C22 C18 Fe2 68.66(9) . . ?
C19 C18 Fe2 66.70(9) . . ?
C23 C18 Fe2 135.84(12) . . ?
C20 C19 C18 106.03(14) . . ?
C20 C19 C27 120.81(15) . . ?
C18 C19 C27 133.06(15) . . ?
C20 C19 Fe2 67.73(9) . . ?
C18 C19 Fe2 73.02(9) . . ?
C27 C19 Fe2 126.01(12) . . ?
C21 C20 C19 110.77(15) . . ?
C21 C20 Fe2 71.06(10) . . ?
C19 C20 Fe2 71.19(10) . . ?
C20 C21 C22 105.54(14) . . ?
C20 C21 C31 127.43(16) . . ?
C22 C21 C31 126.84(15) . . ?
C20 C21 Fe2 68.44(9) . . ?
C22 C21 Fe2 71.94(9) . . ?
C31 C21 Fe2 127.80(12) . . ?
C21 C22 C18 111.28(15) . . ?
C21 C22 Fe2 68.28(9) . . ?
C18 C22 Fe2 72.41(9) . . ?
C25 C23 C18 116.62(15) . . ?
C25 C23 C26 108.96(15) . . ?
C18 C23 C26 106.59(15) . . ?
C25 C23 C24 106.20(16) . . ?
C18 C23 C24 110.37(15) . . ?
C26 C23 C24 107.83(16) . . ?
C19 C27 C28 112.99(15) . . ?
C19 C27 C30 109.56(15) . . ?
C28 C27 C30 105.69(17) . . ?
C19 C27 C29 111.11(16) . . ?
C28 C27 C29 110.62(16) . . ?
C30 C27 C29 106.51(17) . . ?
C21 C31 C32 108.43(16) . . ?
C21 C31 C33 110.83(15) . . ?
C32 C31 C33 108.96(19) . . ?
C21 C31 C34 111.17(15) . . ?
C32 C31 C34 108.44(19) . . ?
C33 C31 C34 108.94(18) . . ?

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
C5 Fe1 S1 S2 179.99(5) . . . . ?
C4 Fe1 S1 S2 -143.62(5) . . . . ?
C1 Fe1 S1 S2 142.83(5) . . . . ?
C3 Fe1 S1 S2 -141.88(9) . . . . ?
C2 Fe1 S1 S2 139.45(9) . . . . ?
S4 Fe1 S1 S2 25.88(3) . . . . ?
S3 Fe1 S1 S2 -28.35(3) . . . . ?
Fe1 S1 S2 Fe2 1.16(4) . . . . ?
C20 Fe2 S2 S1 180.00(5) . . . . ?
C21 Fe2 S2 S1 142.52(5) . . . . ?
C19 Fe2 S2 S1 -143.98(5) . . . . ?
C22 Fe2 S2 S1 136.63(8) . . . . ?
C18 Fe2 S2 S1 -144.80(10) . . . . ?
S4 Fe2 S2 S1 -27.65(3) . . . . ?
S3 Fe2 S2 S1 26.50(3) . . . . ?
C5 Fe1 S3 S4 -161.46(11) . . . . ?
C4 Fe1 S3 S4 -151.77(6) . . . . ?
C1 Fe1 S3 S4 -67.39(11) . . . . ?
C3 Fe1 S3 S4 -114.35(5) . . . . ?
S1 Fe1 S3 S4 94.42(2) . . . . ?
C2 Fe1 S3 S4 -78.66(5) . . . . ?
C5 Fe1 S3 Fe2 147.04(11) . . . . ?
C4 Fe1 S3 Fe2 156.73(6) . . . . ?
C1 Fe1 S3 Fe2 -118.89(10) . . . . ?
C3 Fe1 S3 Fe2 -165.85(5) . . . . ?
S1 Fe1 S3 Fe2 42.92(2) . . . . ?
C2 Fe1 S3 Fe2 -130.16(5) . . . . ?
S4 Fe1 S3 Fe2 -51.500(19) . . . . ?
C20 Fe2 S3 S4 160.43(11) . . . . ?
C21 Fe2 S3 S4 154.68(5) . . . . ?
C19 Fe2 S3 S4 68.41(10) . . . . ?
C22 Fe2 S3 S4 118.03(5) . . . . ?
S2 Fe2 S3 S4 -93.98(2) . . . . ?
C18 Fe2 S3 S4 81.57(5) . . . . ?
C20 Fe2 S3 Fe1 -147.89(11) . . . . ?
C21 Fe2 S3 Fe1 -153.64(5) . . . . ?
C19 Fe2 S3 Fe1 120.09(9) . . . . ?
C22 Fe2 S3 Fe1 169.71(5) . . . . ?
S2 Fe2 S3 Fe1 -42.30(2) . . . . ?
C18 Fe2 S3 Fe1 133.25(5) . . . . ?
S4 Fe2 S3 Fe1 51.678(19) . . . . ?
Fe1 S3 S4 Fe2 -120.147(18) . . . . ?
Fe2 S3 S4 Fe1 120.147(18) . . . . ?
C20 Fe2 S4 S3 -161.12(11) . . . . ?
C21 Fe2 S4 S3 -63.81(11) . . . . ?
C19 Fe2 S4 S3 -149.42(6) . . . . ?
C22 Fe2 S4 S3 -75.94(5) . . . . ?
S2 Fe2 S4 S3 94.38(2) . . . . ?
C18 Fe2 S4 S3 -111.13(5) . . . . ?
C20 Fe2 S4 Fe1 146.70(11) . . . . ?
C21 Fe2 S4 Fe1 -115.99(11) . . . . ?
C19 Fe2 S4 Fe1 158.39(5) . . . . ?
C22 Fe2 S4 Fe1 -128.12(5) . . . . ?
S2 Fe2 S4 Fe1 42.20(2) . . . . ?
C18 Fe2 S4 Fe1 -163.31(5) . . . . ?
S3 Fe2 S4 Fe1 -52.183(19) . . . . ?
C5 Fe1 S4 S3 159.95(12) . . . . ?
C4 Fe1 S4 S3 65.20(10) . . . . ?
C1 Fe1 S4 S3 152.25(6) . . . . ?
C3 Fe1 S4 S3 79.04(5) . . . . ?
S1 Fe1 S4 S3 -94.07(2) . . . . ?
C2 Fe1 S4 S3 114.86(5) . . . . ?
C5 Fe1 S4 Fe2 -147.64(12) . . . . ?
C4 Fe1 S4 Fe2 117.61(10) . . . . ?
C1 Fe1 S4 Fe2 -155.35(5) . . . . ?
C3 Fe1 S4 Fe2 131.44(5) . . . . ?
S1 Fe1 S4 Fe2 -41.67(2) . . . . ?
C2 Fe1 S4 Fe2 167.26(5) . . . . ?
S3 Fe1 S4 Fe2 52.401(19) . . . . ?
C4 Fe1 C1 C5 -36.71(11) . . . . ?
C3 Fe1 C1 C5 -79.52(11) . . . . ?
S1 Fe1 C1 C5 67.12(10) . . . . ?
C2 Fe1 C1 C5 -115.63(14) . . . . ?
S4 Fe1 C1 C5 174.67(9) . . . . ?
S3 Fe1 C1 C5 -131.86(11) . . . . ?
C5 Fe1 C1 C2 115.63(14) . . . . ?
C4 Fe1 C1 C2 78.92(10) . . . . ?
C3 Fe1 C1 C2 36.11(9) . . . . ?
S1 Fe1 C1 C2 -177.25(8) . . . . ?
S4 Fe1 C1 C2 -69.69(9) . . . . ?
S3 Fe1 C1 C2 -16.22(16) . . . . ?
C5 Fe1 C1 C6 -113.14(19) . . . . ?
C4 Fe1 C1 C6 -149.85(17) . . . . ?
C3 Fe1 C1 C6 167.34(17) . . . . ?
S1 Fe1 C1 C6 -46.02(15) . . . . ?
C2 Fe1 C1 C6 131.23(19) . . . . ?
S4 Fe1 C1 C6 61.53(15) . . . . ?
S3 Fe1 C1 C6 115.00(15) . . . . ?
C5 C1 C2 C3 2.47(18) . . . . ?
C6 C1 C2 C3 179.77(17) . . . . ?
Fe1 C1 C2 C3 -57.34(11) . . . . ?
C5 C1 C2 C10 -167.25(18) . . . . ?
C6 C1 C2 C10 10.0(3) . . . . ?
Fe1 C1 C2 C10 132.94(19) . . . . ?
C5 C1 C2 Fe1 59.81(11) . . . . ?
C6 C1 C2 Fe1 -122.89(19) . . . . ?
C5 Fe1 C2 C3 80.13(11) . . . . ?
C4 Fe1 C2 C3 35.88(10) . . . . ?
C1 Fe1 C2 C3 120.16(14) . . . . ?
S1 Fe1 C2 C3 125.14(10) . . . . ?
S4 Fe1 C2 C3 -120.35(10) . . . . ?
S3 Fe1 C2 C3 -67.97(10) . . . . ?
C5 Fe1 C2 C1 -40.02(10) . . . . ?
C4 Fe1 C2 C1 -84.27(10) . . . . ?
C3 Fe1 C2 C1 -120.16(14) . . . . ?
S1 Fe1 C2 C1 4.98(15) . . . . ?
S4 Fe1 C2 C1 119.49(9) . . . . ?
S3 Fe1 C2 C1 171.88(8) . . . . ?
C5 Fe1 C2 C10 -169.1(2) . . . . ?
C4 Fe1 C2 C10 146.7(2) . . . . ?
C1 Fe1 C2 C10 -129.1(2) . . . . ?
C3 Fe1 C2 C10 110.8(2) . . . . ?
S1 Fe1 C2 C10 -124.08(16) . . . . ?
S4 Fe1 C2 C10 -9.56(18) . . . . ?
S3 Fe1 C2 C10 42.82(19) . . . . ?
C1 C2 C3 C4 -1.25(19) . . . . ?
C10 C2 C3 C4 170.12(15) . . . . ?
Fe1 C2 C3 C4 -57.68(12) . . . . ?
C1 C2 C3 Fe1 56.43(11) . . . . ?
C10 C2 C3 Fe1 -132.20(15) . . . . ?
C5 Fe1 C3 C4 39.91(10) . . . . ?
C1 Fe1 C3 C4 84.77(11) . . . . ?
S1 Fe1 C3 C4 -2.58(15) . . . . ?
C2 Fe1 C3 C4 122.10(14) . . . . ?
S4 Fe1 C3 C4 -169.47(8) . . . . ?
S3 Fe1 C3 C4 -116.98(9) . . . . ?
C5 Fe1 C3 C2 -82.19(11) . . . . ?
C4 Fe1 C3 C2 -122.10(14) . . . . ?
C1 Fe1 C3 C2 -37.33(10) . . . . ?
S1 Fe1 C3 C2 -124.67(10) . . . . ?
S4 Fe1 C3 C2 68.43(10) . . . . ?
S3 Fe1 C3 C2 120.92(9) . . . . ?
C2 C3 C4 C5 -0.52(19) . . . . ?
Fe1 C3 C4 C5 -60.55(11) . . . . ?
C2 C3 C4 C14 -174.23(16) . . . . ?
Fe1 C3 C4 C14 125.74(18) . . . . ?
C2 C3 C4 Fe1 60.03(12) . . . . ?
C5 Fe1 C4 C3 -115.62(14) . . . . ?
C1 Fe1 C4 C3 -78.56(10) . . . . ?
S1 Fe1 C4 C3 178.58(8) . . . . ?
C2 Fe1 C4 C3 -35.18(10) . . . . ?
S4 Fe1 C4 C3 20.29(16) . . . . ?
S3 Fe1 C4 C3 71.66(10) . . . . ?
C1 Fe1 C4 C5 37.06(10) . . . . ?
C3 Fe1 C4 C5 115.62(14) . . . . ?
S1 Fe1 C4 C5 -65.80(10) . . . . ?
C2 Fe1 C4 C5 80.44(11) . . . . ?
S4 Fe1 C4 C5 135.91(10) . . . . ?
S3 Fe1 C4 C5 -172.72(9) . . . . ?
C5 Fe1 C4 C14 122.3(2) . . . . ?
C1 Fe1 C4 C14 159.39(19) . . . . ?
C3 Fe1 C4 C14 -122.0(2) . . . . ?
S1 Fe1 C4 C14 56.53(18) . . . . ?
C2 Fe1 C4 C14 -157.23(19) . . . . ?
S4 Fe1 C4 C14 -101.76(18) . . . . ?
S3 Fe1 C4 C14 -50.39(18) . . . . ?
C3 C4 C5 C1 2.16(19) . . . . ?
C14 C4 C5 C1 175.69(17) . . . . ?
Fe1 C4 C5 C1 -60.66(12) . . . . ?
C3 C4 C5 Fe1 62.82(11) . . . . ?
C14 C4 C5 Fe1 -123.65(19) . . . . ?
C2 C1 C5 C4 -2.91(19) . . . . ?
C6 C1 C5 C4 179.39(15) . . . . ?
Fe1 C1 C5 C4 60.31(12) . . . . ?
C2 C1 C5 Fe1 -63.22(11) . . . . ?
C6 C1 C5 Fe1 119.08(15) . . . . ?
C1 Fe1 C5 C4 -120.78(15) . . . . ?
C3 Fe1 C5 C4 -38.99(10) . . . . ?
S1 Fe1 C5 C4 120.32(10) . . . . ?
C2 Fe1 C5 C4 -81.52(11) . . . . ?
S4 Fe1 C5 C4 -131.68(11) . . . . ?
S3 Fe1 C5 C4 14.01(17) . . . . ?
C4 Fe1 C5 C1 120.78(15) . . . . ?
C3 Fe1 C5 C1 81.78(11) . . . . ?
S1 Fe1 C5 C1 -118.90(10) . . . . ?
C2 Fe1 C5 C1 39.26(10) . . . . ?
S4 Fe1 C5 C1 -10.90(18) . . . . ?
S3 Fe1 C5 C1 134.79(10) . . . . ?
C5 C1 C6 C9 -115.60(19) . . . . ?
C2 C1 C6 C9 67.4(2) . . . . ?
Fe1 C1 C6 C9 -32.3(2) . . . . ?
C5 C1 C6 C7 3.1(2) . . . . ?
C2 C1 C6 C7 -173.88(18) . . . . ?
Fe1 C1 C6 C7 86.38(18) . . . . ?
C5 C1 C6 C8 120.05(18) . . . . ?
C2 C1 C6 C8 -56.9(2) . . . . ?
Fe1 C1 C6 C8 -156.63(13) . . . . ?
C3 C2 C10 C12 148.27(17) . . . . ?
C1 C2 C10 C12 -43.0(3) . . . . ?
Fe1 C2 C10 C12 59.0(2) . . . . ?
C3 C2 C10 C13 27.0(2) . . . . ?
C1 C2 C10 C13 -164.28(18) . . . . ?
Fe1 C2 C10 C13 -62.2(2) . . . . ?
C3 C2 C10 C11 -89.35(19) . . . . ?
C1 C2 C10 C11 79.3(2) . . . . ?
Fe1 C2 C10 C11 -178.59(15) . . . . ?
C3 C4 C14 C15' -24.3(9) . . . . ?
C5 C4 C14 C15' 163.5(9) . . . . ?
Fe1 C4 C14 C15' 71.3(9) . . . . ?
C3 C4 C14 C17 176.0(2) . . . . ?
C5 C4 C14 C17 3.7(3) . . . . ?
Fe1 C4 C14 C17 -88.5(2) . . . . ?
C3 C4 C14 C16' 108.5(7) . . . . ?
C5 C4 C14 C16' -63.8(7) . . . . ?
Fe1 C4 C14 C16' -156.0(6) . . . . ?
C3 C4 C14 C15 -59.2(3) . . . . ?
C5 C4 C14 C15 128.5(2) . . . . ?
Fe1 C4 C14 C15 36.3(3) . . . . ?
C3 C4 C14 C16 56.4(2) . . . . ?
C5 C4 C14 C16 -115.9(2) . . . . ?
Fe1 C4 C14 C16 151.91(17) . . . . ?
C3 C4 C14 C17' -144.3(6) . . . . ?
C5 C4 C14 C17' 43.4(6) . . . . ?
Fe1 C4 C14 C17' -48.8(6) . . . . ?
C20 Fe2 C18 C22 -79.83(11) . . . . ?
C21 Fe2 C18 C22 -35.77(10) . . . . ?
C19 Fe2 C18 C22 -119.75(14) . . . . ?
S2 Fe2 C18 C22 -118.57(11) . . . . ?
S4 Fe2 C18 C22 123.66(9) . . . . ?
S3 Fe2 C18 C22 70.60(10) . . . . ?
C20 Fe2 C18 C19 39.92(10) . . . . ?
C21 Fe2 C18 C19 83.98(10) . . . . ?
C22 Fe2 C18 C19 119.75(14) . . . . ?
S2 Fe2 C18 C19 1.18(15) . . . . ?
S4 Fe2 C18 C19 -116.59(9) . . . . ?
S3 Fe2 C18 C19 -169.65(8) . . . . ?
C20 Fe2 C18 C23 168.93(19) . . . . ?
C21 Fe2 C18 C23 -147.01(19) . . . . ?
C19 Fe2 C18 C23 129.0(2) . . . . ?
C22 Fe2 C18 C23 -111.2(2) . . . . ?
S2 Fe2 C18 C23 130.19(15) . . . . ?
S4 Fe2 C18 C23 12.42(18) . . . . ?
S3 Fe2 C18 C23 -40.64(18) . . . . ?
C22 C18 C19 C20 -2.60(18) . . . . ?
C23 C18 C19 C20 168.12(17) . . . . ?
Fe2 C18 C19 C20 -60.00(11) . . . . ?
C22 C18 C19 C27 -178.81(18) . . . . ?
C23 C18 C19 C27 -8.1(3) . . . . ?
Fe2 C18 C19 C27 123.8(2) . . . . ?
C22 C18 C19 Fe2 57.40(11) . . . . ?
C23 C18 C19 Fe2 -131.88(19) . . . . ?
C21 Fe2 C19 C20 36.59(10) . . . . ?
C22 Fe2 C19 C20 79.55(11) . . . . ?
S2 Fe2 C19 C20 -63.48(10) . . . . ?
C18 Fe2 C19 C20 115.91(14) . . . . ?
S4 Fe2 C19 C20 -171.50(9) . . . . ?
S3 Fe2 C19 C20 135.21(10) . . . . ?
C20 Fe2 C19 C18 -115.91(14) . . . . ?
C21 Fe2 C19 C18 -79.32(10) . . . . ?
C22 Fe2 C19 C18 -36.37(9) . . . . ?
S2 Fe2 C19 C18 -179.39(8) . . . . ?
S4 Fe2 C19 C18 72.59(9) . . . . ?
S3 Fe2 C19 C18 19.30(15) . . . . ?
C20 Fe2 C19 C27 112.74(19) . . . . ?
C21 Fe2 C19 C27 149.34(17) . . . . ?
C22 Fe2 C19 C27 -167.71(17) . . . . ?
S2 Fe2 C19 C27 49.27(15) . . . . ?
C18 Fe2 C19 C27 -131.34(19) . . . . ?
S4 Fe2 C19 C27 -58.75(15) . . . . ?
S3 Fe2 C19 C27 -112.04(15) . . . . ?
C18 C19 C20 C21 3.24(19) . . . . ?
C27 C19 C20 C21 -179.98(15) . . . . ?
Fe2 C19 C20 C21 -60.27(12) . . . . ?
C18 C19 C20 Fe2 63.51(11) . . . . ?
C27 C19 C20 Fe2 -119.71(16) . . . . ?
C19 Fe2 C20 C21 120.86(15) . . . . ?
C22 Fe2 C20 C21 39.14(10) . . . . ?
S2 Fe2 C20 C21 -115.84(9) . . . . ?
C18 Fe2 C20 C21 81.71(11) . . . . ?
S4 Fe2 C20 C21 137.58(10) . . . . ?
S3 Fe2 C20 C21 -8.22(17) . . . . ?
C21 Fe2 C20 C19 -120.86(15) . . . . ?
C22 Fe2 C20 C19 -81.72(11) . . . . ?
S2 Fe2 C20 C19 123.30(9) . . . . ?
C18 Fe2 C20 C19 -39.15(10) . . . . ?
S4 Fe2 C20 C19 16.73(17) . . . . ?
S3 Fe2 C20 C19 -129.08(11) . . . . ?
C19 C20 C21 C22 -2.53(19) . . . . ?
Fe2 C20 C21 C22 -62.88(11) . . . . ?
C19 C20 C21 C31 -177.81(16) . . . . ?
Fe2 C20 C21 C31 121.84(17) . . . . ?
C19 C20 C21 Fe2 60.35(12) . . . . ?
C19 Fe2 C21 C20 -37.10(10) . . . . ?
C22 Fe2 C21 C20 -115.58(14) . . . . ?
S2 Fe2 C21 C20 69.59(10) . . . . ?
C18 Fe2 C21 C20 -80.54(11) . . . . ?
S4 Fe2 C21 C20 -132.93(11) . . . . ?
S3 Fe2 C21 C20 175.90(9) . . . . ?
C20 Fe2 C21 C22 115.58(14) . . . . ?
C19 Fe2 C21 C22 78.48(10) . . . . ?
S2 Fe2 C21 C22 -174.82(8) . . . . ?
C18 Fe2 C21 C22 35.04(9) . . . . ?
S4 Fe2 C21 C22 -17.35(17) . . . . ?
S3 Fe2 C21 C22 -68.52(10) . . . . ?
C20 Fe2 C21 C31 -121.4(2) . . . . ?
C19 Fe2 C21 C31 -158.48(17) . . . . ?
C22 Fe2 C21 C31 123.0(2) . . . . ?
S2 Fe2 C21 C31 -51.79(16) . . . . ?
C18 Fe2 C21 C31 158.08(17) . . . . ?
S4 Fe2 C21 C31 105.69(17) . . . . ?
S3 Fe2 C21 C31 54.52(16) . . . . ?
C20 C21 C22 C18 0.81(19) . . . . ?
C31 C21 C22 C18 176.13(15) . . . . ?
Fe2 C21 C22 C18 -59.73(12) . . . . ?
C20 C21 C22 Fe2 60.54(11) . . . . ?
C31 C21 C22 Fe2 -124.14(17) . . . . ?
C19 C18 C22 C21 1.14(19) . . . . ?
C23 C18 C22 C21 -171.09(14) . . . . ?
Fe2 C18 C22 C21 57.32(12) . . . . ?
C19 C18 C22 Fe2 -56.18(11) . . . . ?
C23 C18 C22 Fe2 131.59(15) . . . . ?
C20 Fe2 C22 C21 -39.84(10) . . . . ?
C19 Fe2 C22 C21 -84.81(10) . . . . ?
S2 Fe2 C22 C21 8.85(14) . . . . ?
C18 Fe2 C22 C21 -122.41(14) . . . . ?
S4 Fe2 C22 C21 171.66(8) . . . . ?
S3 Fe2 C22 C21 120.19(9) . . . . ?
C20 Fe2 C22 C18 82.57(11) . . . . ?
C21 Fe2 C22 C18 122.41(14) . . . . ?
C19 Fe2 C22 C18 37.60(10) . . . . ?
S2 Fe2 C22 C18 131.26(9) . . . . ?
S4 Fe2 C22 C18 -65.93(10) . . . . ?
S3 Fe2 C22 C18 -117.40(9) . . . . ?
C22 C18 C23 C25 -150.76(16) . . . . ?
C19 C18 C23 C25 39.5(3) . . . . ?
Fe2 C18 C23 C25 -61.5(2) . . . . ?
C22 C18 C23 C26 87.34(19) . . . . ?
C19 C18 C23 C26 -82.4(2) . . . . ?
Fe2 C18 C23 C26 176.58(14) . . . . ?
C22 C18 C23 C24 -29.5(2) . . . . ?
C19 C18 C23 C24 160.78(18) . . . . ?
Fe2 C18 C23 C24 59.7(2) . . . . ?
C20 C19 C27 C28 117.27(18) . . . . ?
C18 C19 C27 C28 -67.0(3) . . . . ?
Fe2 C19 C27 C28 33.7(2) . . . . ?
C20 C19 C27 C30 -0.3(2) . . . . ?
C18 C19 C27 C30 175.48(19) . . . . ?
Fe2 C19 C27 C30 -83.85(19) . . . . ?
C20 C19 C27 C29 -117.70(18) . . . . ?
C18 C19 C27 C29 58.1(3) . . . . ?
Fe2 C19 C27 C29 158.73(14) . . . . ?
C20 C21 C31 C32 107.8(2) . . . . ?
C22 C21 C31 C32 -66.5(2) . . . . ?
Fe2 C21 C31 C32 -161.69(17) . . . . ?
C20 C21 C31 C33 -11.7(3) . . . . ?
C22 C21 C31 C33 173.97(18) . . . . ?
Fe2 C21 C31 C33 78.8(2) . . . . ?
C20 C21 C31 C34 -133.0(2) . . . . ?
C22 C21 C31 C34 52.6(2) . . . . ?
Fe2 C21 C31 C34 -42.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.121
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.082

#=============================================================================
#  end of cif data for "mima62" (Supp. Inf.)
#=============================================================================

#=============================================================================
#  end of combined cif data
#=============================================================================
####################################################################### 
# 
# 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_mr54
_database_code_depnum_ccdc_archive 'CCDC 1531256'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H58 Fe2 S2'
_chemical_formula_weight         642.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   11.8548(2)
_cell_length_b                   10.3648(2)
_cell_length_c                   28.0527(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.796(2)
_cell_angle_gamma                90.00
_cell_volume                     3445.21(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    27658
_cell_measurement_theta_min      3.9960
_cell_measurement_theta_max      75.9310

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    8.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.12889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            73668
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         4.00
_diffrn_reflns_theta_max         76.45
_reflns_number_total             7177
_reflns_number_gt                6834
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)  
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)  
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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 three tert-butyl groups at the second cp-ring are disordered and were
 refined on two positions each.
;

_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)+(0.0408P)²+2.4834P] 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         7177
_refine_ls_number_parameters     400
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.160
_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 0.48969(3) 0.56817(3) 0.624962(11) 0.01933(9) Uani 1 1 d . . .
Fe2 Fe 0.27941(3) 0.63521(3) 0.620050(12) 0.01978(9) Uani 1 1 d . . .
S1 S 0.38181(5) 0.57591(6) 0.562352(19) 0.02892(13) Uani 1 1 d . . .
S2 S 0.38401(6) 0.61537(9) 0.68248(2) 0.0472(2) Uani 1 1 d . . .
C1 C 0.66094(18) 0.6114(2) 0.65882(8) 0.0216(4) Uani 1 1 d . . .
C2 C 0.66850(18) 0.6257(2) 0.60825(8) 0.0216(4) Uani 1 1 d . . .
C3 C 0.63346(17) 0.5029(2) 0.58800(8) 0.0211(4) Uani 1 1 d . . .
H3 H 0.6259 0.4860 0.5548 0.025 Uiso 1 1 calc R . .
C4 C 0.61174(18) 0.4107(2) 0.62424(8) 0.0207(4) Uani 1 1 d . . .
C5 C 0.62551(18) 0.4793(2) 0.66718(8) 0.0224(4) Uani 1 1 d . . .
H5 H 0.6132 0.4439 0.6978 0.027 Uiso 1 1 calc R . .
C6 C 0.6924(2) 0.7005(2) 0.70100(8) 0.0286(5) Uani 1 1 d . . .
C7 C 0.6408(2) 0.6514(3) 0.74728(9) 0.0359(6) Uani 1 1 d . . .
H7A H 0.5587 0.6444 0.7427 0.054 Uiso 1 1 calc R . .
H7B H 0.6585 0.7120 0.7733 0.054 Uiso 1 1 calc R . .
H7C H 0.6723 0.5664 0.7553 0.054 Uiso 1 1 calc R . .
C8 C 0.8215(2) 0.6961(3) 0.70935(10) 0.0424(7) Uani 1 1 d . . .
H8A H 0.8446 0.6082 0.7179 0.064 Uiso 1 1 calc R . .
H8B H 0.8434 0.7552 0.7353 0.064 Uiso 1 1 calc R . .
H8C H 0.8585 0.7223 0.6801 0.064 Uiso 1 1 calc R . .
C9 C 0.6515(3) 0.8403(2) 0.69448(10) 0.0380(6) Uani 1 1 d . . .
H9A H 0.6894 0.8795 0.6675 0.057 Uiso 1 1 calc R . .
H9B H 0.6694 0.8895 0.7236 0.057 Uiso 1 1 calc R . .
H9C H 0.5697 0.8408 0.6882 0.057 Uiso 1 1 calc R . .
C10 C 0.7023(2) 0.7379(2) 0.57560(8) 0.0256(5) Uani 1 1 d . . .
C11 C 0.8150(2) 0.8009(3) 0.59157(10) 0.0373(6) Uani 1 1 d . . .
H11A H 0.8063 0.8437 0.6224 0.056 Uiso 1 1 calc R . .
H11B H 0.8369 0.8647 0.5678 0.056 Uiso 1 1 calc R . .
H11C H 0.8736 0.7344 0.5947 0.056 Uiso 1 1 calc R . .
C12 C 0.6092(2) 0.8414(2) 0.57126(10) 0.0346(6) Uani 1 1 d . . .
H12A H 0.5413 0.8037 0.5561 0.052 Uiso 1 1 calc R . .
H12B H 0.6356 0.9133 0.5518 0.052 Uiso 1 1 calc R . .
H12C H 0.5916 0.8730 0.6031 0.052 Uiso 1 1 calc R . .
C13 C 0.7195(3) 0.6864(3) 0.52497(9) 0.0394(6) Uani 1 1 d . . .
H13A H 0.7761 0.6175 0.5261 0.059 Uiso 1 1 calc R . .
H13B H 0.7455 0.7566 0.5046 0.059 Uiso 1 1 calc R . .
H13C H 0.6479 0.6524 0.5119 0.059 Uiso 1 1 calc R . .
C14 C 0.5842(2) 0.2682(2) 0.61779(8) 0.0256(5) Uani 1 1 d . . .
C15 C 0.5275(2) 0.2428(2) 0.56889(10) 0.0364(6) Uani 1 1 d . . .
H15A H 0.4561 0.2904 0.5663 0.055 Uiso 1 1 calc R . .
H15B H 0.5126 0.1503 0.5653 0.055 Uiso 1 1 calc R . .
H15C H 0.5774 0.2715 0.5438 0.055 Uiso 1 1 calc R . .
C16 C 0.5061(3) 0.2217(3) 0.65665(11) 0.0446(7) Uani 1 1 d . . .
H16A H 0.5433 0.2338 0.6880 0.067 Uiso 1 1 calc R . .
H16B H 0.4891 0.1299 0.6518 0.067 Uiso 1 1 calc R . .
H16C H 0.4357 0.2714 0.6550 0.067 Uiso 1 1 calc R . .
C17 C 0.6952(2) 0.1928(2) 0.62099(11) 0.0394(6) Uani 1 1 d . . .
H17A H 0.7451 0.2228 0.5961 0.059 Uiso 1 1 calc R . .
H17B H 0.6797 0.1006 0.6165 0.059 Uiso 1 1 calc R . .
H17C H 0.7318 0.2066 0.6524 0.059 Uiso 1 1 calc R . .
C18 C 0.15693(18) 0.7848(2) 0.59253(9) 0.0252(5) Uani 1 1 d . A .
C19 C 0.15354(19) 0.7850(2) 0.64328(9) 0.0255(5) Uani 1 1 d . A .
C20 C 0.12260(18) 0.6546(2) 0.65703(9) 0.0252(5) Uani 1 1 d . . .
H20 H 0.1168 0.6265 0.6891 0.030 Uiso 1 1 calc R . .
C21 C 0.10260(18) 0.5761(2) 0.61733(9) 0.0250(5) Uani 1 1 d . C .
C22 C 0.12839(18) 0.6542(2) 0.57756(8) 0.0243(4) Uani 1 1 d . . .
H22 H 0.1272 0.6250 0.5454 0.029 Uiso 1 1 calc R . .
C23 C 0.1813(2) 0.8889(2) 0.55511(10) 0.0320(5) Uani 1 1 d D . .
C24 C 0.3061(3) 0.9253(3) 0.55417(14) 0.0392(10) Uani 0.807(8) 1 d PD A 5
H24A H 0.3162 0.9954 0.5313 0.059 Uiso 0.807(8) 1 calc PR A 5
H24B H 0.3502 0.8502 0.5447 0.059 Uiso 0.807(8) 1 calc PR A 5
H24C H 0.3318 0.9538 0.5860 0.059 Uiso 0.807(8) 1 calc PR A 5
C25 C 0.1537(4) 0.8319(3) 0.50381(12) 0.0404(10) Uani 0.807(8) 1 d PDU A 5
H25A H 0.0749 0.8036 0.5019 0.061 Uiso 0.807(8) 1 calc PR A 5
H25B H 0.2033 0.7583 0.4980 0.061 Uiso 0.807(8) 1 calc PR A 5
H25C H 0.1659 0.8986 0.4797 0.061 Uiso 0.807(8) 1 calc PR A 5
C26 C 0.1053(4) 1.0049(4) 0.55980(17) 0.0381(9) Uani 0.807(8) 1 d PDU A 5
H26A H 0.1277 1.0535 0.5885 0.057 Uiso 0.807(8) 1 calc PR A 5
H26B H 0.0269 0.9762 0.5622 0.057 Uiso 0.807(8) 1 calc PR A 5
H26C H 0.1119 1.0603 0.5317 0.057 Uiso 0.807(8) 1 calc PR A 5
C24' C 0.2783(10) 0.9899(12) 0.5749(4) 0.026(3) Uiso 0.193(8) 1 d PD A 6
H24D H 0.2580 1.0220 0.6064 0.040 Uiso 0.193(8) 1 calc PR A 6
H24E H 0.2836 1.0625 0.5527 0.040 Uiso 0.193(8) 1 calc PR A 6
H24F H 0.3512 0.9455 0.5775 0.040 Uiso 0.193(8) 1 calc PR A 6
C25' C 0.2181(16) 0.8466(15) 0.5088(4) 0.037(4) Uiso 0.193(8) 1 d PDU A 6
H25D H 0.2306 0.9219 0.4885 0.056 Uiso 0.193(8) 1 calc PR A 6
H25E H 0.1599 0.7915 0.4938 0.056 Uiso 0.193(8) 1 calc PR A 6
H25F H 0.2885 0.7977 0.5127 0.056 Uiso 0.193(8) 1 calc PR A 6
C26' C 0.0750(13) 0.9787(18) 0.5513(7) 0.037(5) Uiso 0.193(8) 1 d PDU A 6
H26D H 0.0535 1.0047 0.5833 0.056 Uiso 0.193(8) 1 calc PR A 6
H26E H 0.0124 0.9319 0.5356 0.056 Uiso 0.193(8) 1 calc PR A 6
H26F H 0.0927 1.0555 0.5326 0.056 Uiso 0.193(8) 1 calc PR A 6
C27 C 0.1668(2) 0.8899(3) 0.68180(10) 0.0362(6) Uani 1 1 d D . .
C28 C 0.2622(3) 0.9836(4) 0.67358(15) 0.0447(11) Uani 0.810(8) 1 d PD B 3
H28A H 0.3330 0.9358 0.6708 0.067 Uiso 0.810(8) 1 calc PR B 3
H28B H 0.2689 1.0438 0.7005 0.067 Uiso 0.810(8) 1 calc PR B 3
H28C H 0.2465 1.0320 0.6441 0.067 Uiso 0.810(8) 1 calc PR B 3
C29 C 0.0526(3) 0.9675(4) 0.68030(14) 0.0438(10) Uani 0.810(8) 1 d PDU B 3
H29A H 0.0568 1.0373 0.7039 0.066 Uiso 0.810(8) 1 calc PR B 3
H29B H -0.0097 0.9094 0.6877 0.066 Uiso 0.810(8) 1 calc PR B 3
H29C H 0.0395 1.0042 0.6484 0.066 Uiso 0.810(8) 1 calc PR B 3
C30 C 0.1788(5) 0.8310(5) 0.73115(15) 0.0484(12) Uani 0.810(8) 1 d PDU B 3
H30A H 0.2447 0.7738 0.7326 0.073 Uiso 0.810(8) 1 calc PR B 3
H30B H 0.1109 0.7813 0.7379 0.073 Uiso 0.810(8) 1 calc PR B 3
H30C H 0.1888 0.8998 0.7549 0.073 Uiso 0.810(8) 1 calc PR B 3
C28' C 0.3014(9) 0.9245(13) 0.6947(5) 0.027(3) Uiso 0.190(8) 1 d PD B 4
H28D H 0.3449 0.8443 0.6974 0.040 Uiso 0.190(8) 1 calc PR B 4
H28E H 0.3070 0.9716 0.7249 0.040 Uiso 0.190(8) 1 calc PR B 4
H28F H 0.3316 0.9780 0.6692 0.040 Uiso 0.190(8) 1 calc PR B 4
C29' C 0.1066(14) 1.0150(13) 0.6783(5) 0.035(4) Uiso 0.190(8) 1 d PDU B 4
H29D H 0.1264 1.0679 0.7062 0.053 Uiso 0.190(8) 1 calc PR B 4
H29E H 0.0250 0.9997 0.6769 0.053 Uiso 0.190(8) 1 calc PR B 4
H29F H 0.1287 1.0602 0.6493 0.053 Uiso 0.190(8) 1 calc PR B 4
C30' C 0.1406(17) 0.835(2) 0.7330(6) 0.037(5) Uiso 0.190(8) 1 d PDU B 4
H30D H 0.1785 0.7514 0.7375 0.056 Uiso 0.190(8) 1 calc PR B 4
H30E H 0.0590 0.8233 0.7356 0.056 Uiso 0.190(8) 1 calc PR B 4
H30F H 0.1682 0.8953 0.7575 0.056 Uiso 0.190(8) 1 calc PR B 4
C31 C 0.0608(2) 0.4371(2) 0.61674(10) 0.0335(6) Uani 1 1 d D . .
C32 C -0.0663(4) 0.4415(5) 0.6069(4) 0.103(4) Uani 0.729(9) 1 d PD C 1
H32A H -0.0823 0.4879 0.5770 0.154 Uiso 0.729(9) 1 calc PR C 1
H32B H -0.1026 0.4861 0.6332 0.154 Uiso 0.729(9) 1 calc PR C 1
H32C H -0.0957 0.3533 0.6043 0.154 Uiso 0.729(9) 1 calc PR C 1
C33 C 0.0845(9) 0.3736(6) 0.6638(3) 0.122(5) Uani 0.729(9) 1 d PD C 1
H33A H 0.0511 0.2871 0.6636 0.183 Uiso 0.729(9) 1 calc PR C 1
H33B H 0.0517 0.4252 0.6891 0.183 Uiso 0.729(9) 1 calc PR C 1
H33C H 0.1663 0.3669 0.6695 0.183 Uiso 0.729(9) 1 calc PR C 1
C34 C 0.1124(7) 0.3629(5) 0.5772(3) 0.098(3) Uani 0.729(9) 1 d PD C 1
H34A H 0.0809 0.2754 0.5762 0.146 Uiso 0.729(9) 1 calc PR C 1
H34B H 0.1943 0.3582 0.5828 0.146 Uiso 0.729(9) 1 calc PR C 1
H34C H 0.0958 0.4064 0.5468 0.146 Uiso 0.729(9) 1 calc PR C 1
C32' C -0.0452(9) 0.4238(12) 0.6459(4) 0.043(3) Uiso 0.271(9) 1 d PD C 2
H32D H -0.0299 0.4561 0.6783 0.065 Uiso 0.271(9) 1 calc PR C 2
H32E H -0.0672 0.3327 0.6473 0.065 Uiso 0.271(9) 1 calc PR C 2
H32F H -0.1066 0.4739 0.6308 0.065 Uiso 0.271(9) 1 calc PR C 2
C33' C 0.1488(10) 0.3477(12) 0.6410(5) 0.050(3) Uiso 0.271(9) 1 d PD C 2
H33D H 0.1668 0.3792 0.6733 0.074 Uiso 0.271(9) 1 calc PR C 2
H33E H 0.2175 0.3469 0.6225 0.074 Uiso 0.271(9) 1 calc PR C 2
H33F H 0.1182 0.2601 0.6427 0.074 Uiso 0.271(9) 1 calc PR C 2
C34' C 0.0346(12) 0.3871(12) 0.5676(4) 0.044(3) Uiso 0.271(9) 1 d P C 2
H34D H 0.0083 0.2977 0.5696 0.067 Uiso 0.271(9) 1 calc PR C 2
H34E H 0.1029 0.3904 0.5488 0.067 Uiso 0.271(9) 1 calc PR C 2
H34F H -0.0243 0.4404 0.5523 0.067 Uiso 0.271(9) 1 calc PR C 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 S2 2.1306(7) . ?
Fe1 C3 2.133(2) . ?
Fe1 S1 2.1415(6) . ?
Fe1 C5 2.174(2) . ?
Fe1 C4 2.182(2) . ?
Fe1 C1 2.259(2) . ?
Fe1 C2 2.265(2) . ?
Fe1 Fe2 2.5873(5) . ?
Fe2 S2 2.1239(7) . ?
Fe2 C22 2.129(2) . ?
Fe2 S1 2.1435(6) . ?
Fe2 C20 2.166(2) . ?
Fe2 C21 2.183(2) . ?
Fe2 C18 2.244(2) . ?
Fe2 C19 2.263(2) . ?
C1 C2 1.432(3) . ?
C1 C5 1.453(3) . ?
C1 C6 1.538(3) . ?
C2 C3 1.449(3) . ?
C2 C10 1.541(3) . ?
C3 C4 1.424(3) . ?
C4 C5 1.404(3) . ?
C4 C14 1.522(3) . ?
C6 C9 1.537(4) . ?
C6 C7 1.539(3) . ?
C6 C8 1.542(4) . ?
C10 C13 1.537(3) . ?
C10 C12 1.541(3) . ?
C10 C11 1.541(3) . ?
C14 C16 1.531(4) . ?
C14 C17 1.531(3) . ?
C14 C15 1.532(3) . ?
C18 C19 1.425(3) . ?
C18 C22 1.454(3) . ?
C18 C23 1.540(3) . ?
C19 C20 1.456(3) . ?
C19 C27 1.538(3) . ?
C20 C21 1.393(3) . ?
C21 C22 1.419(3) . ?
C21 C31 1.524(3) . ?
C23 C25' 1.451(11) . ?
C23 C26 1.511(4) . ?
C23 C24 1.527(4) . ?
C23 C26' 1.567(12) . ?
C23 C25 1.580(4) . ?
C23 C24' 1.638(10) . ?
C27 C29' 1.481(11) . ?
C27 C28 1.515(4) . ?
C27 C30 1.516(5) . ?
C27 C29 1.574(4) . ?
C27 C30' 1.585(13) . ?
C27 C28' 1.664(10) . ?
C31 C33 1.493(6) . ?
C31 C34' 1.496(12) . ?
C31 C34 1.496(5) . ?
C31 C32 1.524(5) . ?
C31 C32' 1.527(10) . ?
C31 C33' 1.538(11) . ?

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
S2 Fe1 C3 159.87(6) . . ?
S2 Fe1 S1 105.21(3) . . ?
C3 Fe1 S1 94.53(6) . . ?
S2 Fe1 C5 97.34(6) . . ?
C3 Fe1 C5 62.66(8) . . ?
S1 Fe1 C5 151.15(6) . . ?
S2 Fe1 C4 125.78(6) . . ?
C3 Fe1 C4 38.54(8) . . ?
S1 Fe1 C4 113.55(6) . . ?
C5 Fe1 C4 37.61(8) . . ?
S2 Fe1 C1 100.26(6) . . ?
C3 Fe1 C1 63.00(8) . . ?
S1 Fe1 C1 147.47(6) . . ?
C5 Fe1 C1 38.22(8) . . ?
C4 Fe1 C1 64.19(8) . . ?
S2 Fe1 C2 132.27(6) . . ?
C3 Fe1 C2 38.33(8) . . ?
S1 Fe1 C2 111.05(6) . . ?
C5 Fe1 C2 62.75(8) . . ?
C4 Fe1 C2 64.51(8) . . ?
C1 Fe1 C2 36.90(8) . . ?
S2 Fe1 Fe2 52.43(2) . . ?
C3 Fe1 Fe2 147.42(6) . . ?
S1 Fe1 Fe2 52.891(18) . . ?
C5 Fe1 Fe2 147.02(6) . . ?
C4 Fe1 Fe2 146.99(6) . . ?
C1 Fe1 Fe2 145.17(6) . . ?
C2 Fe1 Fe2 145.55(6) . . ?
S2 Fe2 C22 158.40(7) . . ?
S2 Fe2 S1 105.37(3) . . ?
C22 Fe2 S1 95.16(7) . . ?
S2 Fe2 C20 95.83(7) . . ?
C22 Fe2 C20 62.63(9) . . ?
S1 Fe2 C20 154.56(7) . . ?
S2 Fe2 C21 122.47(7) . . ?
C22 Fe2 C21 38.42(9) . . ?
S1 Fe2 C21 117.33(7) . . ?
C20 Fe2 C21 37.37(9) . . ?
S2 Fe2 C18 134.85(7) . . ?
C22 Fe2 C18 38.71(9) . . ?
S1 Fe2 C18 108.30(6) . . ?
C20 Fe2 C18 62.93(9) . . ?
C21 Fe2 C18 64.62(8) . . ?
S2 Fe2 C19 101.66(7) . . ?
C22 Fe2 C19 63.08(9) . . ?
S1 Fe2 C19 143.92(7) . . ?
C20 Fe2 C19 38.29(8) . . ?
C21 Fe2 C19 63.98(8) . . ?
C18 Fe2 C19 36.87(9) . . ?
S2 Fe2 Fe1 52.66(2) . . ?
C22 Fe2 Fe1 147.85(7) . . ?
S1 Fe2 Fe1 52.822(18) . . ?
C20 Fe2 Fe1 147.05(6) . . ?
C21 Fe2 Fe1 148.11(6) . . ?
C18 Fe2 Fe1 144.66(6) . . ?
C19 Fe2 Fe1 144.26(6) . . ?
Fe1 S1 Fe2 74.29(2) . . ?
Fe2 S2 Fe1 74.91(2) . . ?
C2 C1 C5 106.55(19) . . ?
C2 C1 C6 132.8(2) . . ?
C5 C1 C6 120.4(2) . . ?
C2 C1 Fe1 71.78(12) . . ?
C5 C1 Fe1 67.71(12) . . ?
C6 C1 Fe1 129.46(16) . . ?
C1 C2 C3 105.75(19) . . ?
C1 C2 C10 133.8(2) . . ?
C3 C2 C10 120.43(19) . . ?
C1 C2 Fe1 71.32(12) . . ?
C3 C2 Fe1 65.89(12) . . ?
C10 C2 Fe1 125.72(15) . . ?
C4 C3 C2 111.42(19) . . ?
C4 C3 Fe1 72.59(12) . . ?
C2 C3 Fe1 75.78(13) . . ?
C5 C4 C3 104.71(19) . . ?
C5 C4 C14 127.7(2) . . ?
C3 C4 C14 127.5(2) . . ?
C5 C4 Fe1 70.88(12) . . ?
C3 C4 Fe1 68.87(12) . . ?
C14 C4 Fe1 125.95(15) . . ?
C4 C5 C1 111.40(19) . . ?
C4 C5 Fe1 71.51(12) . . ?
C1 C5 Fe1 74.07(12) . . ?
C9 C6 C1 114.0(2) . . ?
C9 C6 C7 106.3(2) . . ?
C1 C6 C7 110.9(2) . . ?
C9 C6 C8 110.7(2) . . ?
C1 C6 C8 108.3(2) . . ?
C7 C6 C8 106.3(2) . . ?
C13 C10 C12 106.5(2) . . ?
C13 C10 C2 109.38(19) . . ?
C12 C10 C2 111.95(19) . . ?
C13 C10 C11 106.1(2) . . ?
C12 C10 C11 109.9(2) . . ?
C2 C10 C11 112.71(19) . . ?
C4 C14 C16 110.7(2) . . ?
C4 C14 C17 107.92(19) . . ?
C16 C14 C17 109.6(2) . . ?
C4 C14 C15 111.10(19) . . ?
C16 C14 C15 109.0(2) . . ?
C17 C14 C15 108.5(2) . . ?
C19 C18 C22 106.1(2) . . ?
C19 C18 C23 133.8(2) . . ?
C22 C18 C23 120.2(2) . . ?
C19 C18 Fe2 72.29(13) . . ?
C22 C18 Fe2 66.34(12) . . ?
C23 C18 Fe2 125.83(15) . . ?
C18 C19 C20 106.2(2) . . ?
C18 C19 C27 134.2(2) . . ?
C20 C19 C27 119.4(2) . . ?
C18 C19 Fe2 70.84(12) . . ?
C20 C19 Fe2 67.25(12) . . ?
C27 C19 Fe2 129.34(17) . . ?
C21 C20 C19 111.6(2) . . ?
C21 C20 Fe2 71.95(13) . . ?
C19 C20 Fe2 74.46(13) . . ?
C20 C21 C22 105.1(2) . . ?
C20 C21 C31 127.4(2) . . ?
C22 C21 C31 127.5(2) . . ?
C20 C21 Fe2 70.68(13) . . ?
C22 C21 Fe2 68.73(12) . . ?
C31 C21 Fe2 125.26(16) . . ?
C21 C22 C18 110.9(2) . . ?
C21 C22 Fe2 72.85(13) . . ?
C18 C22 Fe2 74.94(13) . . ?
C25' C23 C26 121.0(7) . . ?
C25' C23 C24 75.0(8) . . ?
C26 C23 C24 112.7(3) . . ?
C25' C23 C18 117.8(7) . . ?
C26 C23 C18 111.9(2) . . ?
C24 C23 C18 112.8(2) . . ?
C25' C23 C26' 112.4(10) . . ?
C26 C23 C26' 18.7(7) . . ?
C24 C23 C26' 129.0(8) . . ?
C18 C23 C26' 107.1(8) . . ?
C25' C23 C25 29.7(7) . . ?
C26 C23 C25 105.6(3) . . ?
C24 C23 C25 104.5(3) . . ?
C18 C23 C25 108.7(2) . . ?
C26' C23 C25 90.9(7) . . ?
C25' C23 C24' 105.7(8) . . ?
C26 C23 C24' 82.9(5) . . ?
C24 C23 C24' 34.8(5) . . ?
C18 C23 C24' 111.2(5) . . ?
C26' C23 C24' 101.4(8) . . ?
C25 C23 C24' 132.1(5) . . ?
C29' C27 C28 77.8(7) . . ?
C29' C27 C30 116.5(6) . . ?
C28 C27 C30 110.4(3) . . ?
C29' C27 C19 122.3(6) . . ?
C28 C27 C19 114.0(2) . . ?
C30 C27 C19 111.2(3) . . ?
C29' C27 C29 30.6(7) . . ?
C28 C27 C29 108.3(3) . . ?
C30 C27 C29 106.7(3) . . ?
C19 C27 C29 105.9(2) . . ?
C29' C27 C30' 105.6(10) . . ?
C28 C27 C30' 122.5(9) . . ?
C30 C27 C30' 16.8(7) . . ?
C19 C27 C30' 111.3(9) . . ?
C29 C27 C30' 90.9(8) . . ?
C29' C27 C28' 106.4(8) . . ?
C28 C27 C28' 34.8(5) . . ?
C30 C27 C28' 80.0(5) . . ?
C19 C27 C28' 112.4(5) . . ?
C29 C27 C28' 135.5(5) . . ?
C30' C27 C28' 95.4(9) . . ?
C33 C31 C34' 133.6(6) . . ?
C33 C31 C34 111.0(5) . . ?
C34' C31 C34 38.4(5) . . ?
C33 C31 C32 109.3(5) . . ?
C34' C31 C32 70.7(6) . . ?
C34 C31 C32 107.9(4) . . ?
C33 C31 C21 110.8(3) . . ?
C34' C31 C21 113.3(5) . . ?
C34 C31 C21 110.7(3) . . ?
C32 C31 C21 107.0(3) . . ?
C33 C31 C32' 67.8(6) . . ?
C34' C31 C32' 108.2(7) . . ?
C34 C31 C32' 135.5(5) . . ?
C32 C31 C32' 43.4(5) . . ?
C21 C31 C32' 110.7(5) . . ?
C33 C31 C33' 40.3(6) . . ?
C34' C31 C33' 108.5(7) . . ?
C34 C31 C33' 74.4(6) . . ?
C32 C31 C33' 138.7(6) . . ?
C21 C31 C33' 110.4(6) . . ?
C32' C31 C33' 105.5(7) . . ?

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
C3 Fe1 Fe2 S2 174.84(12) . . . . ?
S1 Fe1 Fe2 S2 175.61(4) . . . . ?
C5 Fe1 Fe2 S2 27.20(12) . . . . ?
C4 Fe1 Fe2 S2 99.78(12) . . . . ?
C1 Fe1 Fe2 S2 -44.60(11) . . . . ?
C2 Fe1 Fe2 S2 -112.26(11) . . . . ?
S2 Fe1 Fe2 C22 -169.69(13) . . . . ?
C3 Fe1 Fe2 C22 5.15(17) . . . . ?
S1 Fe1 Fe2 C22 5.92(12) . . . . ?
C5 Fe1 Fe2 C22 -142.49(16) . . . . ?
C4 Fe1 Fe2 C22 -69.91(16) . . . . ?
C1 Fe1 Fe2 C22 145.71(16) . . . . ?
C2 Fe1 Fe2 C22 78.05(16) . . . . ?
S2 Fe1 Fe2 S1 -175.61(4) . . . . ?
C3 Fe1 Fe2 S1 -0.77(11) . . . . ?
C5 Fe1 Fe2 S1 -148.41(11) . . . . ?
C4 Fe1 Fe2 S1 -75.83(11) . . . . ?
C1 Fe1 Fe2 S1 139.79(11) . . . . ?
C2 Fe1 Fe2 S1 72.13(11) . . . . ?
S2 Fe1 Fe2 C20 -19.60(12) . . . . ?
C3 Fe1 Fe2 C20 155.24(16) . . . . ?
S1 Fe1 Fe2 C20 156.01(12) . . . . ?
C5 Fe1 Fe2 C20 7.60(17) . . . . ?
C4 Fe1 Fe2 C20 80.18(16) . . . . ?
C1 Fe1 Fe2 C20 -64.20(16) . . . . ?
C2 Fe1 Fe2 C20 -131.86(15) . . . . ?
S2 Fe1 Fe2 C21 -92.98(13) . . . . ?
C3 Fe1 Fe2 C21 81.87(17) . . . . ?
S1 Fe1 Fe2 C21 82.64(13) . . . . ?
C5 Fe1 Fe2 C21 -65.78(17) . . . . ?
C4 Fe1 Fe2 C21 6.80(17) . . . . ?
C1 Fe1 Fe2 C21 -137.57(16) . . . . ?
C2 Fe1 Fe2 C21 154.76(16) . . . . ?
S2 Fe1 Fe2 C18 117.24(12) . . . . ?
C3 Fe1 Fe2 C18 -67.92(16) . . . . ?
S1 Fe1 Fe2 C18 -67.15(11) . . . . ?
C5 Fe1 Fe2 C18 144.44(16) . . . . ?
C4 Fe1 Fe2 C18 -142.98(16) . . . . ?
C1 Fe1 Fe2 C18 72.64(15) . . . . ?
C2 Fe1 Fe2 C18 4.98(15) . . . . ?
S2 Fe1 Fe2 C19 51.33(11) . . . . ?
C3 Fe1 Fe2 C19 -133.82(15) . . . . ?
S1 Fe1 Fe2 C19 -133.05(11) . . . . ?
C5 Fe1 Fe2 C19 78.53(16) . . . . ?
C4 Fe1 Fe2 C19 151.11(15) . . . . ?
C1 Fe1 Fe2 C19 6.74(15) . . . . ?
C2 Fe1 Fe2 C19 -60.93(15) . . . . ?
S2 Fe1 S1 Fe2 3.60(3) . . . . ?
C3 Fe1 S1 Fe2 179.58(6) . . . . ?
C5 Fe1 S1 Fe2 143.78(13) . . . . ?
C4 Fe1 S1 Fe2 144.81(6) . . . . ?
C1 Fe1 S1 Fe2 -136.70(11) . . . . ?
C2 Fe1 S1 Fe2 -144.77(6) . . . . ?
S2 Fe2 S1 Fe1 -3.61(3) . . . . ?
C22 Fe2 S1 Fe1 -176.84(6) . . . . ?
C20 Fe2 S1 Fe1 -149.03(15) . . . . ?
C21 Fe2 S1 Fe1 -143.86(7) . . . . ?
C18 Fe2 S1 Fe1 145.84(7) . . . . ?
C19 Fe2 S1 Fe1 133.55(10) . . . . ?
C22 Fe2 S2 Fe1 165.01(18) . . . . ?
S1 Fe2 S2 Fe1 3.62(4) . . . . ?
C20 Fe2 S2 Fe1 169.43(7) . . . . ?
C21 Fe2 S2 Fe1 141.30(7) . . . . ?
C18 Fe2 S2 Fe1 -133.49(9) . . . . ?
C19 Fe2 S2 Fe1 -152.25(6) . . . . ?
C3 Fe1 S2 Fe2 -171.92(18) . . . . ?
S1 Fe1 S2 Fe2 -3.62(4) . . . . ?
C5 Fe1 S2 Fe2 -165.47(6) . . . . ?
C4 Fe1 S2 Fe2 -138.56(7) . . . . ?
C1 Fe1 S2 Fe2 155.95(6) . . . . ?
C2 Fe1 S2 Fe2 134.97(8) . . . . ?
S2 Fe1 C1 C2 -153.82(12) . . . . ?
C3 Fe1 C1 C2 38.04(13) . . . . ?
S1 Fe1 C1 C2 -12.60(19) . . . . ?
C5 Fe1 C1 C2 117.32(18) . . . . ?
C4 Fe1 C1 C2 81.25(14) . . . . ?
Fe2 Fe1 C1 C2 -119.38(13) . . . . ?
S2 Fe1 C1 C5 88.86(12) . . . . ?
C3 Fe1 C1 C5 -79.29(14) . . . . ?
S1 Fe1 C1 C5 -129.92(13) . . . . ?
C4 Fe1 C1 C5 -36.07(13) . . . . ?
C2 Fe1 C1 C5 -117.32(18) . . . . ?
Fe2 Fe1 C1 C5 123.29(12) . . . . ?
S2 Fe1 C1 C6 -22.9(2) . . . . ?
C3 Fe1 C1 C6 169.0(2) . . . . ?
S1 Fe1 C1 C6 118.32(19) . . . . ?
C5 Fe1 C1 C6 -111.8(2) . . . . ?
C4 Fe1 C1 C6 -147.8(2) . . . . ?
C2 Fe1 C1 C6 130.9(3) . . . . ?
Fe2 Fe1 C1 C6 11.5(3) . . . . ?
C5 C1 C2 C3 2.0(2) . . . . ?
C6 C1 C2 C3 175.5(2) . . . . ?
Fe1 C1 C2 C3 -57.08(14) . . . . ?
C5 C1 C2 C10 -179.0(2) . . . . ?
C6 C1 C2 C10 -5.4(4) . . . . ?
Fe1 C1 C2 C10 122.0(3) . . . . ?
C5 C1 C2 Fe1 59.04(14) . . . . ?
C6 C1 C2 Fe1 -127.4(3) . . . . ?
S2 Fe1 C2 C1 35.92(15) . . . . ?
C3 Fe1 C2 C1 -117.73(18) . . . . ?
S1 Fe1 C2 C1 172.78(11) . . . . ?
C5 Fe1 C2 C1 -38.19(13) . . . . ?
C4 Fe1 C2 C1 -80.31(13) . . . . ?
Fe2 Fe1 C2 C1 118.36(13) . . . . ?
S2 Fe1 C2 C3 153.65(11) . . . . ?
S1 Fe1 C2 C3 -69.50(13) . . . . ?
C5 Fe1 C2 C3 79.54(14) . . . . ?
C4 Fe1 C2 C3 37.42(12) . . . . ?
C1 Fe1 C2 C3 117.73(18) . . . . ?
Fe2 Fe1 C2 C3 -123.91(12) . . . . ?
S2 Fe1 C2 C10 -95.16(19) . . . . ?
C3 Fe1 C2 C10 111.2(2) . . . . ?
S1 Fe1 C2 C10 41.70(19) . . . . ?
C5 Fe1 C2 C10 -169.3(2) . . . . ?
C4 Fe1 C2 C10 148.6(2) . . . . ?
C1 Fe1 C2 C10 -131.1(2) . . . . ?
Fe2 Fe1 C2 C10 -12.7(3) . . . . ?
C1 C2 C3 C4 -3.9(2) . . . . ?
C10 C2 C3 C4 176.92(19) . . . . ?
Fe1 C2 C3 C4 -64.47(15) . . . . ?
C1 C2 C3 Fe1 60.60(15) . . . . ?
C10 C2 C3 Fe1 -118.61(19) . . . . ?
S2 Fe1 C3 C4 45.7(3) . . . . ?
S1 Fe1 C3 C4 -122.96(12) . . . . ?
C5 Fe1 C3 C4 38.52(12) . . . . ?
C1 Fe1 C3 C4 81.69(13) . . . . ?
C2 Fe1 C3 C4 118.32(18) . . . . ?
Fe2 Fe1 C3 C4 -122.34(12) . . . . ?
S2 Fe1 C3 C2 -72.6(2) . . . . ?
S1 Fe1 C3 C2 118.73(12) . . . . ?
C5 Fe1 C3 C2 -79.80(13) . . . . ?
C4 Fe1 C3 C2 -118.32(18) . . . . ?
C1 Fe1 C3 C2 -36.62(12) . . . . ?
Fe2 Fe1 C3 C2 119.35(13) . . . . ?
C2 C3 C4 C5 4.1(2) . . . . ?
Fe1 C3 C4 C5 -62.33(15) . . . . ?
C2 C3 C4 C14 -173.8(2) . . . . ?
Fe1 C3 C4 C14 119.8(2) . . . . ?
C2 C3 C4 Fe1 66.45(16) . . . . ?
S2 Fe1 C4 C5 -47.35(15) . . . . ?
C3 Fe1 C4 C5 114.97(18) . . . . ?
S1 Fe1 C4 C5 -179.18(11) . . . . ?
C1 Fe1 C4 C5 36.64(13) . . . . ?
C2 Fe1 C4 C5 77.75(14) . . . . ?
Fe2 Fe1 C4 C5 -121.67(13) . . . . ?
S2 Fe1 C4 C3 -162.32(10) . . . . ?
S1 Fe1 C4 C3 65.85(13) . . . . ?
C5 Fe1 C4 C3 -114.97(18) . . . . ?
C1 Fe1 C4 C3 -78.32(13) . . . . ?
C2 Fe1 C4 C3 -37.22(12) . . . . ?
Fe2 Fe1 C4 C3 123.36(12) . . . . ?
S2 Fe1 C4 C14 75.9(2) . . . . ?
C3 Fe1 C4 C14 -121.7(2) . . . . ?
S1 Fe1 C4 C14 -55.9(2) . . . . ?
C5 Fe1 C4 C14 123.3(2) . . . . ?
C1 Fe1 C4 C14 159.9(2) . . . . ?
C2 Fe1 C4 C14 -159.0(2) . . . . ?
Fe2 Fe1 C4 C14 1.6(3) . . . . ?
C3 C4 C5 C1 -2.8(2) . . . . ?
C14 C4 C5 C1 175.1(2) . . . . ?
Fe1 C4 C5 C1 -63.78(16) . . . . ?
C3 C4 C5 Fe1 60.96(14) . . . . ?
C14 C4 C5 Fe1 -121.2(2) . . . . ?
C2 C1 C5 C4 0.5(3) . . . . ?
C6 C1 C5 C4 -174.0(2) . . . . ?
Fe1 C1 C5 C4 62.22(16) . . . . ?
C2 C1 C5 Fe1 -61.69(15) . . . . ?
C6 C1 C5 Fe1 123.8(2) . . . . ?
S2 Fe1 C5 C4 143.02(12) . . . . ?
C3 Fe1 C5 C4 -39.48(13) . . . . ?
S1 Fe1 C5 C4 1.6(2) . . . . ?
C1 Fe1 C5 C4 -119.71(19) . . . . ?
C2 Fe1 C5 C4 -82.84(14) . . . . ?
Fe2 Fe1 C5 C4 121.59(13) . . . . ?
S2 Fe1 C5 C1 -97.28(12) . . . . ?
C3 Fe1 C5 C1 80.23(14) . . . . ?
S1 Fe1 C5 C1 121.27(14) . . . . ?
C4 Fe1 C5 C1 119.71(19) . . . . ?
C2 Fe1 C5 C1 36.87(12) . . . . ?
Fe2 Fe1 C5 C1 -118.70(13) . . . . ?
C2 C1 C6 C9 46.4(4) . . . . ?
C5 C1 C6 C9 -140.7(2) . . . . ?
Fe1 C1 C6 C9 -55.7(3) . . . . ?
C2 C1 C6 C7 166.3(2) . . . . ?
C5 C1 C6 C7 -20.8(3) . . . . ?
Fe1 C1 C6 C7 64.2(3) . . . . ?
C2 C1 C6 C8 -77.3(3) . . . . ?
C5 C1 C6 C8 95.6(3) . . . . ?
Fe1 C1 C6 C8 -179.43(18) . . . . ?
C1 C2 C10 C13 167.4(2) . . . . ?
C3 C2 C10 C13 -13.7(3) . . . . ?
Fe1 C2 C10 C13 -94.4(2) . . . . ?
C1 C2 C10 C12 -74.8(3) . . . . ?
C3 C2 C10 C12 104.1(2) . . . . ?
Fe1 C2 C10 C12 23.4(3) . . . . ?
C1 C2 C10 C11 49.7(3) . . . . ?
C3 C2 C10 C11 -131.4(2) . . . . ?
Fe1 C2 C10 C11 147.90(18) . . . . ?
C5 C4 C14 C16 34.3(3) . . . . ?
C3 C4 C14 C16 -148.3(2) . . . . ?
Fe1 C4 C14 C16 -58.6(3) . . . . ?
C5 C4 C14 C17 -85.7(3) . . . . ?
C3 C4 C14 C17 91.7(3) . . . . ?
Fe1 C4 C14 C17 -178.54(17) . . . . ?
C5 C4 C14 C15 155.5(2) . . . . ?
C3 C4 C14 C15 -27.1(3) . . . . ?
Fe1 C4 C14 C15 62.6(3) . . . . ?
S2 Fe2 C18 C19 -31.65(17) . . . . ?
C22 Fe2 C18 C19 117.19(19) . . . . ?
S1 Fe2 C18 C19 -167.94(12) . . . . ?
C20 Fe2 C18 C19 38.02(13) . . . . ?
C21 Fe2 C18 C19 79.83(14) . . . . ?
Fe1 Fe2 C18 C19 -117.28(13) . . . . ?
S2 Fe2 C18 C22 -148.85(12) . . . . ?
S1 Fe2 C18 C22 74.87(13) . . . . ?
C20 Fe2 C18 C22 -79.17(14) . . . . ?
C21 Fe2 C18 C22 -37.37(13) . . . . ?
C19 Fe2 C18 C22 -117.19(19) . . . . ?
Fe1 Fe2 C18 C22 125.52(13) . . . . ?
S2 Fe2 C18 C23 100.0(2) . . . . ?
C22 Fe2 C18 C23 -111.1(3) . . . . ?
S1 Fe2 C18 C23 -36.3(2) . . . . ?
C20 Fe2 C18 C23 169.7(2) . . . . ?
C21 Fe2 C18 C23 -148.5(2) . . . . ?
C19 Fe2 C18 C23 131.7(3) . . . . ?
Fe1 Fe2 C18 C23 14.4(3) . . . . ?
C22 C18 C19 C20 -0.2(2) . . . . ?
C23 C18 C19 C20 178.8(2) . . . . ?
Fe2 C18 C19 C20 -58.21(15) . . . . ?
C22 C18 C19 C27 -175.3(2) . . . . ?
C23 C18 C19 C27 3.7(4) . . . . ?
Fe2 C18 C19 C27 126.8(3) . . . . ?
C22 C18 C19 Fe2 57.98(14) . . . . ?
C23 C18 C19 Fe2 -123.0(3) . . . . ?
S2 Fe2 C19 C18 157.67(12) . . . . ?
C22 Fe2 C19 C18 -38.60(13) . . . . ?
S1 Fe2 C19 C18 19.69(19) . . . . ?
C20 Fe2 C19 C18 -117.72(19) . . . . ?
C21 Fe2 C19 C18 -81.72(14) . . . . ?
Fe1 Fe2 C19 C18 118.34(13) . . . . ?
S2 Fe2 C19 C20 -84.61(13) . . . . ?
C22 Fe2 C19 C20 79.12(15) . . . . ?
S1 Fe2 C19 C20 137.41(12) . . . . ?
C21 Fe2 C19 C20 36.00(14) . . . . ?
C18 Fe2 C19 C20 117.72(19) . . . . ?
Fe1 Fe2 C19 C20 -123.94(13) . . . . ?
S2 Fe2 C19 C27 25.6(2) . . . . ?
C22 Fe2 C19 C27 -170.7(2) . . . . ?
S1 Fe2 C19 C27 -112.4(2) . . . . ?
C20 Fe2 C19 C27 110.2(3) . . . . ?
C21 Fe2 C19 C27 146.2(2) . . . . ?
C18 Fe2 C19 C27 -132.1(3) . . . . ?
Fe1 Fe2 C19 C27 -13.8(3) . . . . ?
C18 C19 C20 C21 -2.3(3) . . . . ?
C27 C19 C20 C21 173.6(2) . . . . ?
Fe2 C19 C20 C21 -62.87(16) . . . . ?
C18 C19 C20 Fe2 60.53(15) . . . . ?
C27 C19 C20 Fe2 -123.6(2) . . . . ?
S2 Fe2 C20 C21 -139.05(13) . . . . ?
C22 Fe2 C20 C21 39.12(14) . . . . ?
S1 Fe2 C20 C21 7.6(2) . . . . ?
C18 Fe2 C20 C21 82.89(15) . . . . ?
C19 Fe2 C20 C21 119.5(2) . . . . ?
Fe1 Fe2 C20 C21 -123.50(14) . . . . ?
S2 Fe2 C20 C19 101.45(13) . . . . ?
C22 Fe2 C20 C19 -80.38(15) . . . . ?
S1 Fe2 C20 C19 -111.93(17) . . . . ?
C21 Fe2 C20 C19 -119.5(2) . . . . ?
C18 Fe2 C20 C19 -36.61(13) . . . . ?
Fe1 Fe2 C20 C19 117.00(14) . . . . ?
C19 C20 C21 C22 3.9(3) . . . . ?
Fe2 C20 C21 C22 -60.50(15) . . . . ?
C19 C20 C21 C31 -175.5(2) . . . . ?
Fe2 C20 C21 C31 120.1(2) . . . . ?
C19 C20 C21 Fe2 64.40(16) . . . . ?
S2 Fe2 C21 C20 50.61(15) . . . . ?
C22 Fe2 C21 C20 -115.6(2) . . . . ?
S1 Fe2 C21 C20 -176.35(12) . . . . ?
C18 Fe2 C21 C20 -77.95(15) . . . . ?
C19 Fe2 C21 C20 -36.88(14) . . . . ?
Fe1 Fe2 C21 C20 120.84(14) . . . . ?
S2 Fe2 C21 C22 166.21(12) . . . . ?
S1 Fe2 C21 C22 -60.74(14) . . . . ?
C20 Fe2 C21 C22 115.6(2) . . . . ?
C18 Fe2 C21 C22 37.65(13) . . . . ?
C19 Fe2 C21 C22 78.73(14) . . . . ?
Fe1 Fe2 C21 C22 -123.55(14) . . . . ?
S2 Fe2 C21 C31 -72.1(2) . . . . ?
C22 Fe2 C21 C31 121.6(3) . . . . ?
S1 Fe2 C21 C31 60.9(2) . . . . ?
C20 Fe2 C21 C31 -122.8(3) . . . . ?
C18 Fe2 C21 C31 159.3(2) . . . . ?
C19 Fe2 C21 C31 -159.6(2) . . . . ?
Fe1 Fe2 C21 C31 -1.9(3) . . . . ?
C20 C21 C22 C18 -4.0(3) . . . . ?
C31 C21 C22 C18 175.3(2) . . . . ?
Fe2 C21 C22 C18 -65.85(16) . . . . ?
C20 C21 C22 Fe2 61.81(15) . . . . ?
C31 C21 C22 Fe2 -118.8(2) . . . . ?
C19 C18 C22 C21 2.7(3) . . . . ?
C23 C18 C22 C21 -176.48(19) . . . . ?
Fe2 C18 C22 C21 64.54(16) . . . . ?
C19 C18 C22 Fe2 -61.86(15) . . . . ?
C23 C18 C22 Fe2 118.98(19) . . . . ?
S2 Fe2 C22 C21 -33.1(3) . . . . ?
S1 Fe2 C22 C21 128.91(13) . . . . ?
C20 Fe2 C22 C21 -38.05(13) . . . . ?
C18 Fe2 C22 C21 -118.1(2) . . . . ?
C19 Fe2 C22 C21 -81.30(14) . . . . ?
Fe1 Fe2 C22 C21 124.17(13) . . . . ?
S2 Fe2 C22 C18 85.0(2) . . . . ?
S1 Fe2 C22 C18 -113.04(13) . . . . ?
C20 Fe2 C22 C18 80.01(14) . . . . ?
C21 Fe2 C22 C18 118.1(2) . . . . ?
C19 Fe2 C22 C18 36.76(13) . . . . ?
Fe1 Fe2 C22 C18 -117.77(14) . . . . ?
C19 C18 C23 C25' 157.6(9) . . . . ?
C22 C18 C23 C25' -23.5(9) . . . . ?
Fe2 C18 C23 C25' 57.7(9) . . . . ?
C19 C18 C23 C26 -55.2(4) . . . . ?
C22 C18 C23 C26 123.6(3) . . . . ?
Fe2 C18 C23 C26 -155.1(3) . . . . ?
C19 C18 C23 C24 73.1(4) . . . . ?
C22 C18 C23 C24 -108.1(3) . . . . ?
Fe2 C18 C23 C24 -26.8(3) . . . . ?
C19 C18 C23 C26' -74.5(8) . . . . ?
C22 C18 C23 C26' 104.4(8) . . . . ?
Fe2 C18 C23 C26' -174.4(8) . . . . ?
C19 C18 C23 C25 -171.5(3) . . . . ?
C22 C18 C23 C25 7.3(3) . . . . ?
Fe2 C18 C23 C25 88.6(3) . . . . ?
C19 C18 C23 C24' 35.5(6) . . . . ?
C22 C18 C23 C24' -145.6(6) . . . . ?
Fe2 C18 C23 C24' -64.4(6) . . . . ?
C18 C19 C27 C29' 47.5(9) . . . . ?
C20 C19 C27 C29' -127.0(9) . . . . ?
Fe2 C19 C27 C29' 149.4(8) . . . . ?
C18 C19 C27 C28 -42.9(4) . . . . ?
C20 C19 C27 C28 142.5(3) . . . . ?
Fe2 C19 C27 C28 59.0(3) . . . . ?
C18 C19 C27 C30 -168.4(3) . . . . ?
C20 C19 C27 C30 17.0(4) . . . . ?
Fe2 C19 C27 C30 -66.5(4) . . . . ?
C18 C19 C27 C29 76.1(4) . . . . ?
C20 C19 C27 C29 -98.5(3) . . . . ?
Fe2 C19 C27 C29 177.9(2) . . . . ?
C18 C19 C27 C30' 173.5(8) . . . . ?
C20 C19 C27 C30' -1.0(9) . . . . ?
Fe2 C19 C27 C30' -84.6(8) . . . . ?
C18 C19 C27 C28' -80.8(6) . . . . ?
C20 C19 C27 C28' 104.6(6) . . . . ?
Fe2 C19 C27 C28' 21.0(6) . . . . ?
C20 C21 C31 C33 -22.2(6) . . . . ?
C22 C21 C31 C33 158.6(5) . . . . ?
Fe2 C21 C31 C33 69.6(6) . . . . ?
C20 C21 C31 C34' 172.7(6) . . . . ?
C22 C21 C31 C34' -6.5(7) . . . . ?
Fe2 C21 C31 C34' -95.5(6) . . . . ?
C20 C21 C31 C34 -145.8(5) . . . . ?
C22 C21 C31 C34 35.0(5) . . . . ?
Fe2 C21 C31 C34 -54.0(5) . . . . ?
C20 C21 C31 C32 96.9(5) . . . . ?
C22 C21 C31 C32 -82.3(5) . . . . ?
Fe2 C21 C31 C32 -171.3(4) . . . . ?
C20 C21 C31 C32' 51.0(6) . . . . ?
C22 C21 C31 C32' -128.2(6) . . . . ?
Fe2 C21 C31 C32' 142.8(5) . . . . ?
C20 C21 C31 C33' -65.4(6) . . . . ?
C22 C21 C31 C33' 115.4(6) . . . . ?
Fe2 C21 C31 C33' 26.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.606
_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_mima45
_database_code_depnum_ccdc_archive 'CCDC 1531257'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H58 Fe2 Se4'
_chemical_formula_weight         894.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   13.0954(4)
_cell_length_b                   18.8412(6)
_cell_length_c                   15.8088(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.643(4)
_cell_angle_gamma                90.00
_cell_volume                     3717.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13834
_cell_measurement_theta_min      2.1575
_cell_measurement_theta_max      28.6591

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    4.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5790
_exptl_absorpt_correction_T_max  0.8714
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            126169
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7605
_reflns_number_gt                6033
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97

_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)+(0.0288P)²+3.6226P] 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         7605
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.34760(4) 0.61601(3) 0.77436(3) 0.01199(11) Uani 1 1 d . . .
Fe2 Fe 0.61032(4) 0.63378(3) 0.73105(3) 0.01344(12) Uani 1 1 d . . .
Se1 Se 0.40915(3) 0.506529(19) 0.75995(2) 0.01657(9) Uani 1 1 d . . .
Se2 Se 0.57399(3) 0.517936(19) 0.73781(2) 0.01694(9) Uani 1 1 d . . .
Se3 Se 0.42884(3) 0.677378(19) 0.67775(2) 0.01533(9) Uani 1 1 d . . .
Se4 Se 0.51631(3) 0.677816(19) 0.82960(2) 0.01542(9) Uani 1 1 d . . .
C1 C 0.1801(2) 0.61775(18) 0.7223(2) 0.0130(7) Uani 1 1 d . . .
C2 C 0.2148(3) 0.68961(19) 0.7527(2) 0.0134(7) Uani 1 1 d . . .
C3 C 0.2721(3) 0.68336(19) 0.8446(2) 0.0139(7) Uani 1 1 d . . .
H3 H 0.3045 0.7221 0.8814 0.017 Uiso 1 1 calc R . .
C4 C 0.2749(2) 0.61234(19) 0.8743(2) 0.0142(7) Uani 1 1 d . . .
C5 C 0.2164(2) 0.57291(19) 0.7992(2) 0.0144(8) Uani 1 1 d . . .
H5 H 0.2030 0.5234 0.7994 0.017 Uiso 1 1 calc R . .
C6 C 0.1110(3) 0.5874(2) 0.6332(2) 0.0183(8) Uani 1 1 d . . .
C7 C 0.1621(3) 0.5981(2) 0.5579(2) 0.0220(9) Uani 1 1 d . . .
H7A H 0.2314 0.5737 0.5731 0.033 Uiso 1 1 calc R . .
H7B H 0.1727 0.6489 0.5503 0.033 Uiso 1 1 calc R . .
H7C H 0.1146 0.5785 0.5025 0.033 Uiso 1 1 calc R . .
C8 C 0.0964(3) 0.5070(2) 0.6405(3) 0.0292(10) Uani 1 1 d . . .
H8A H 0.1666 0.4837 0.6573 0.044 Uiso 1 1 calc R . .
H8B H 0.0522 0.4885 0.5831 0.044 Uiso 1 1 calc R . .
H8C H 0.0609 0.4975 0.6857 0.044 Uiso 1 1 calc R . .
C9 C -0.0019(3) 0.6206(2) 0.6074(3) 0.0251(9) Uani 1 1 d . . .
H9A H -0.0476 0.5976 0.5536 0.038 Uiso 1 1 calc R . .
H9B H 0.0031 0.6715 0.5963 0.038 Uiso 1 1 calc R . .
H9C H -0.0330 0.6139 0.6560 0.038 Uiso 1 1 calc R . .
C10 C 0.1880(3) 0.76408(19) 0.7115(2) 0.0161(8) Uani 1 1 d . . .
C11 C 0.2761(3) 0.81800(19) 0.7576(2) 0.0207(8) Uani 1 1 d . . .
H11A H 0.3449 0.8024 0.7514 0.031 Uiso 1 1 calc R . .
H11B H 0.2817 0.8210 0.8207 0.031 Uiso 1 1 calc R . .
H11C H 0.2577 0.8647 0.7300 0.031 Uiso 1 1 calc R . .
C12 C 0.0848(3) 0.7870(2) 0.7322(2) 0.0198(8) Uani 1 1 d . . .
H12A H 0.0690 0.8367 0.7150 0.030 Uiso 1 1 calc R . .
H12B H 0.0950 0.7817 0.7959 0.030 Uiso 1 1 calc R . .
H12C H 0.0249 0.7571 0.6988 0.030 Uiso 1 1 calc R . .
C13 C 0.1709(3) 0.7720(2) 0.6118(2) 0.0215(9) Uani 1 1 d . . .
H13A H 0.2360 0.7574 0.5982 0.032 Uiso 1 1 calc R . .
H13B H 0.1550 0.8217 0.5945 0.032 Uiso 1 1 calc R . .
H13C H 0.1108 0.7421 0.5789 0.032 Uiso 1 1 calc R . .
C14 C 0.3172(3) 0.58616(19) 0.9691(2) 0.0166(8) Uani 1 1 d . . .
C15 C 0.2265(3) 0.5955(2) 1.0122(3) 0.0277(10) Uani 1 1 d . . .
H15A H 0.2086 0.6459 1.0130 0.042 Uiso 1 1 calc R . .
H15B H 0.2504 0.5773 1.0731 0.042 Uiso 1 1 calc R . .
H15C H 0.1629 0.5691 0.9777 0.042 Uiso 1 1 calc R . .
C16 C 0.4145(3) 0.6283(2) 1.0225(2) 0.0282(10) Uani 1 1 d . . .
H16A H 0.4715 0.6243 0.9945 0.042 Uiso 1 1 calc R . .
H16B H 0.4401 0.6094 1.0831 0.042 Uiso 1 1 calc R . .
H16C H 0.3947 0.6783 1.0245 0.042 Uiso 1 1 calc R . .
C17 C 0.3474(3) 0.5075(2) 0.9731(3) 0.0273(9) Uani 1 1 d . . .
H17A H 0.2837 0.4793 0.9437 0.041 Uiso 1 1 calc R . .
H17B H 0.3762 0.4927 1.0352 0.041 Uiso 1 1 calc R . .
H17C H 0.4018 0.5002 0.9429 0.041 Uiso 1 1 calc R . .
C18 C 0.7741(3) 0.65650(19) 0.7820(2) 0.0177(8) Uani 1 1 d . . .
C19 C 0.7183(3) 0.72268(19) 0.7479(2) 0.0168(8) Uani 1 1 d . . .
C20 C 0.6640(3) 0.7102(2) 0.6569(2) 0.0166(8) Uani 1 1 d . . .
H20 H 0.6200 0.7444 0.6185 0.020 Uiso 1 1 calc R . .
C21 C 0.6826(3) 0.6415(2) 0.6299(2) 0.0165(8) Uani 1 1 d . . .
C22 C 0.7511(3) 0.60932(19) 0.7083(2) 0.0155(8) Uani 1 1 d . . .
H22 H 0.7781 0.5623 0.7110 0.019 Uiso 1 1 calc R . .
C23 C 0.8523(3) 0.6348(2) 0.8731(2) 0.0225(9) Uani 1 1 d . . .
C24 C 0.9528(3) 0.6815(2) 0.8953(3) 0.0305(10) Uani 1 1 d . . .
H24A H 0.9330 0.7309 0.9017 0.046 Uiso 1 1 calc R . .
H24B H 0.9857 0.6781 0.8474 0.046 Uiso 1 1 calc R . .
H24C H 1.0040 0.6653 0.9511 0.046 Uiso 1 1 calc R . .
C25 C 0.8010(3) 0.6369(2) 0.9478(3) 0.0303(10) Uani 1 1 d . . .
H25A H 0.8543 0.6237 1.0039 0.046 Uiso 1 1 calc R . .
H25B H 0.7409 0.6035 0.9347 0.046 Uiso 1 1 calc R . .
H25C H 0.7748 0.6850 0.9528 0.046 Uiso 1 1 calc R . .
C26 C 0.8904(3) 0.5577(2) 0.8688(3) 0.0326(10) Uani 1 1 d . . .
H26A H 0.9382 0.5437 0.9272 0.049 Uiso 1 1 calc R . .
H26B H 0.9291 0.5544 0.8247 0.049 Uiso 1 1 calc R . .
H26C H 0.8283 0.5259 0.8519 0.049 Uiso 1 1 calc R . .
C27 C 0.7247(3) 0.7984(2) 0.7848(3) 0.0223(9) Uani 1 1 d . . .
C28 C 0.8199(3) 0.8341(2) 0.7630(3) 0.0313(10) Uani 1 1 d . . .
H28A H 0.8251 0.8838 0.7821 0.047 Uiso 1 1 calc R . .
H28B H 0.8087 0.8319 0.6989 0.047 Uiso 1 1 calc R . .
H28C H 0.8864 0.8092 0.7943 0.047 Uiso 1 1 calc R . .
C29 C 0.7393(3) 0.8073(2) 0.8838(3) 0.0305(10) Uani 1 1 d . . .
H29A H 0.6795 0.7846 0.8985 0.046 Uiso 1 1 calc R . .
H29B H 0.7411 0.8580 0.8983 0.046 Uiso 1 1 calc R . .
H29C H 0.8068 0.7851 0.9182 0.046 Uiso 1 1 calc R . .
C30 C 0.6233(3) 0.8411(2) 0.7358(3) 0.0305(10) Uani 1 1 d . . .
H30A H 0.5599 0.8175 0.7431 0.046 Uiso 1 1 calc R . .
H30B H 0.6170 0.8439 0.6725 0.046 Uiso 1 1 calc R . .
H30C H 0.6287 0.8891 0.7606 0.046 Uiso 1 1 calc R . .
C31 C 0.6466(3) 0.6118(2) 0.5370(2) 0.0199(8) Uani 1 1 d . . .
C32 C 0.5243(3) 0.6162(2) 0.4965(3) 0.0294(10) Uani 1 1 d . . .
H32A H 0.4900 0.5852 0.5296 0.044 Uiso 1 1 calc R . .
H32B H 0.5040 0.6010 0.4343 0.044 Uiso 1 1 calc R . .
H32C H 0.5008 0.6652 0.4996 0.044 Uiso 1 1 calc R . .
C33 C 0.6818(3) 0.5346(2) 0.5352(3) 0.0300(10) Uani 1 1 d . . .
H33A H 0.7601 0.5317 0.5584 0.045 Uiso 1 1 calc R . .
H33B H 0.6580 0.5170 0.4740 0.045 Uiso 1 1 calc R . .
H33C H 0.6498 0.5057 0.5721 0.045 Uiso 1 1 calc R . .
C34 C 0.6988(3) 0.6568(2) 0.4799(3) 0.0299(10) Uani 1 1 d . . .
H34A H 0.6731 0.7058 0.4775 0.045 Uiso 1 1 calc R . .
H34B H 0.6795 0.6372 0.4196 0.045 Uiso 1 1 calc R . .
H34C H 0.7768 0.6560 0.5061 0.045 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 C5 2.043(3) . ?
Fe1 C4 2.078(3) . ?
Fe1 C1 2.097(3) . ?
Fe1 C3 2.118(3) . ?
Fe1 C2 2.168(3) . ?
Fe1 Se1 2.2513(6) . ?
Fe1 Se3 2.4055(6) . ?
Fe1 Se4 2.4146(6) . ?
Fe2 C22 2.036(3) . ?
Fe2 C18 2.094(3) . ?
Fe2 C21 2.096(3) . ?
Fe2 C20 2.108(3) . ?
Fe2 C19 2.156(3) . ?
Fe2 Se2 2.2432(6) . ?
Fe2 Se4 2.4071(6) . ?
Fe2 Se3 2.4123(6) . ?
Se1 Se2 2.2993(5) . ?
Se3 Se4 2.3255(5) . ?
C1 C5 1.437(5) . ?
C1 C2 1.462(5) . ?
C1 C6 1.536(5) . ?
C2 C3 1.424(5) . ?
C2 C10 1.542(5) . ?
C3 C4 1.415(5) . ?
C4 C5 1.413(5) . ?
C4 C14 1.515(5) . ?
C6 C8 1.535(5) . ?
C6 C9 1.543(5) . ?
C6 C7 1.545(5) . ?
C10 C13 1.531(5) . ?
C10 C11 1.544(5) . ?
C10 C12 1.545(5) . ?
C14 C16 1.522(5) . ?
C14 C17 1.530(5) . ?
C14 C15 1.548(5) . ?
C18 C22 1.424(5) . ?
C18 C19 1.463(5) . ?
C18 C23 1.548(5) . ?
C19 C20 1.419(5) . ?
C19 C27 1.533(5) . ?
C20 C21 1.408(5) . ?
C21 C22 1.426(5) . ?
C21 C31 1.508(5) . ?
C23 C25 1.526(5) . ?
C23 C24 1.533(5) . ?
C23 C26 1.544(6) . ?
C27 C29 1.528(5) . ?
C27 C28 1.545(5) . ?
C27 C30 1.545(5) . ?
C31 C33 1.528(5) . ?
C31 C32 1.537(5) . ?
C31 C34 1.541(5) . ?

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
C5 Fe1 C4 40.10(13) . . ?
C5 Fe1 C1 40.60(13) . . ?
C4 Fe1 C1 68.44(13) . . ?
C5 Fe1 C3 65.44(13) . . ?
C4 Fe1 C3 39.40(13) . . ?
C1 Fe1 C3 66.23(13) . . ?
C5 Fe1 C2 66.67(13) . . ?
C4 Fe1 C2 67.13(13) . . ?
C1 Fe1 C2 40.05(13) . . ?
C3 Fe1 C2 38.78(12) . . ?
C5 Fe1 Se1 90.16(10) . . ?
C4 Fe1 Se1 107.88(10) . . ?
C1 Fe1 Se1 109.80(10) . . ?
C3 Fe1 Se1 147.19(10) . . ?
C2 Fe1 Se1 149.82(9) . . ?
C5 Fe1 Se3 150.75(10) . . ?
C4 Fe1 Se3 153.05(10) . . ?
C1 Fe1 Se3 110.79(10) . . ?
C3 Fe1 Se3 114.29(10) . . ?
C2 Fe1 Se3 94.58(9) . . ?
Se1 Fe1 Se3 97.78(2) . . ?
C5 Fe1 Se4 148.53(10) . . ?
C4 Fe1 Se4 108.73(10) . . ?
C1 Fe1 Se4 150.25(10) . . ?
C3 Fe1 Se4 92.46(9) . . ?
C2 Fe1 Se4 110.53(9) . . ?
Se1 Fe1 Se4 99.33(2) . . ?
Se3 Fe1 Se4 57.693(16) . . ?
C22 Fe2 C18 40.30(14) . . ?
C22 Fe2 C21 40.35(13) . . ?
C18 Fe2 C21 68.45(14) . . ?
C22 Fe2 C20 65.39(14) . . ?
C18 Fe2 C20 66.36(13) . . ?
C21 Fe2 C20 39.13(14) . . ?
C22 Fe2 C19 66.58(14) . . ?
C18 Fe2 C19 40.24(13) . . ?
C21 Fe2 C19 67.03(14) . . ?
C20 Fe2 C19 38.86(13) . . ?
C22 Fe2 Se2 90.27(10) . . ?
C18 Fe2 Se2 112.82(10) . . ?
C21 Fe2 Se2 104.77(10) . . ?
C20 Fe2 Se2 143.37(10) . . ?
C19 Fe2 Se2 152.96(10) . . ?
C22 Fe2 Se4 149.41(10) . . ?
C18 Fe2 Se4 110.22(10) . . ?
C21 Fe2 Se4 155.22(10) . . ?
C20 Fe2 Se4 116.54(10) . . ?
C19 Fe2 Se4 95.56(9) . . ?
Se2 Fe2 Se4 98.46(2) . . ?
C22 Fe2 Se3 149.83(10) . . ?
C18 Fe2 Se3 148.27(10) . . ?
C21 Fe2 Se3 109.57(10) . . ?
C20 Fe2 Se3 91.86(9) . . ?
C19 Fe2 Se3 108.57(10) . . ?
Se2 Fe2 Se3 98.47(2) . . ?
Se4 Fe2 Se3 57.701(16) . . ?
Fe1 Se1 Se2 108.13(2) . . ?
Fe2 Se2 Se1 108.70(2) . . ?
Se4 Se3 Fe1 61.350(17) . . ?
Se4 Se3 Fe2 61.038(17) . . ?
Fe1 Se3 Fe2 101.13(2) . . ?
Se3 Se4 Fe2 61.261(17) . . ?
Se3 Se4 Fe1 60.957(17) . . ?
Fe2 Se4 Fe1 101.02(2) . . ?
C5 C1 C2 106.1(3) . . ?
C5 C1 C6 120.6(3) . . ?
C2 C1 C6 133.2(3) . . ?
C5 C1 Fe1 67.67(18) . . ?
C2 C1 Fe1 72.61(18) . . ?
C6 C1 Fe1 127.5(2) . . ?
C3 C2 C1 105.9(3) . . ?
C3 C2 C10 119.2(3) . . ?
C1 C2 C10 134.1(3) . . ?
C3 C2 Fe1 68.68(18) . . ?
C1 C2 Fe1 67.34(18) . . ?
C10 C2 Fe1 135.9(2) . . ?
C4 C3 C2 111.7(3) . . ?
C4 C3 Fe1 68.79(19) . . ?
C2 C3 Fe1 72.54(19) . . ?
C5 C4 C3 105.4(3) . . ?
C5 C4 C14 127.1(3) . . ?
C3 C4 C14 127.0(3) . . ?
C5 C4 Fe1 68.60(19) . . ?
C3 C4 Fe1 71.81(19) . . ?
C14 C4 Fe1 130.5(2) . . ?
C4 C5 C1 110.9(3) . . ?
C4 C5 Fe1 71.29(19) . . ?
C1 C5 Fe1 71.73(19) . . ?
C8 C6 C1 110.5(3) . . ?
C8 C6 C9 106.8(3) . . ?
C1 C6 C9 109.9(3) . . ?
C8 C6 C7 106.3(3) . . ?
C1 C6 C7 112.7(3) . . ?
C9 C6 C7 110.4(3) . . ?
C13 C10 C2 117.8(3) . . ?
C13 C10 C11 106.1(3) . . ?
C2 C10 C11 110.9(3) . . ?
C13 C10 C12 109.0(3) . . ?
C2 C10 C12 105.5(3) . . ?
C11 C10 C12 107.0(3) . . ?
C4 C14 C16 111.9(3) . . ?
C4 C14 C17 111.6(3) . . ?
C16 C14 C17 108.6(3) . . ?
C4 C14 C15 107.4(3) . . ?
C16 C14 C15 108.8(3) . . ?
C17 C14 C15 108.4(3) . . ?
C22 C18 C19 105.8(3) . . ?
C22 C18 C23 120.8(3) . . ?
C19 C18 C23 133.2(3) . . ?
C22 C18 Fe2 67.64(19) . . ?
C19 C18 Fe2 72.14(19) . . ?
C23 C18 Fe2 128.0(2) . . ?
C20 C19 C18 105.9(3) . . ?
C20 C19 C27 119.5(3) . . ?
C18 C19 C27 133.6(3) . . ?
C20 C19 Fe2 68.73(19) . . ?
C18 C19 Fe2 67.62(19) . . ?
C27 C19 Fe2 136.7(2) . . ?
C21 C20 C19 112.4(3) . . ?
C21 C20 Fe2 70.0(2) . . ?
C19 C20 Fe2 72.4(2) . . ?
C20 C21 C22 104.4(3) . . ?
C20 C21 C31 127.2(3) . . ?
C22 C21 C31 128.1(3) . . ?
C20 C21 Fe2 70.9(2) . . ?
C22 C21 Fe2 67.57(19) . . ?
C31 C21 Fe2 129.6(2) . . ?
C18 C22 C21 111.6(3) . . ?
C18 C22 Fe2 72.06(19) . . ?
C21 C22 Fe2 72.08(19) . . ?
C25 C23 C24 110.9(3) . . ?
C25 C23 C26 106.4(3) . . ?
C24 C23 C26 106.5(3) . . ?
C25 C23 C18 113.0(3) . . ?
C24 C23 C18 109.9(3) . . ?
C26 C23 C18 109.9(3) . . ?
C29 C27 C19 117.8(3) . . ?
C29 C27 C28 108.7(3) . . ?
C19 C27 C28 106.0(3) . . ?
C29 C27 C30 106.2(3) . . ?
C19 C27 C30 110.8(3) . . ?
C28 C27 C30 106.9(3) . . ?
C21 C31 C33 111.3(3) . . ?
C21 C31 C32 111.4(3) . . ?
C33 C31 C32 109.0(3) . . ?
C21 C31 C34 107.7(3) . . ?
C33 C31 C34 108.9(3) . . ?
C32 C31 C34 108.5(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
C5 Fe1 Se1 Se2 -176.41(10) . . . . ?
C4 Fe1 Se1 Se2 -139.82(10) . . . . ?
C1 Fe1 Se1 Se2 147.29(10) . . . . ?
C3 Fe1 Se1 Se2 -136.13(17) . . . . ?
C2 Fe1 Se1 Se2 145.10(18) . . . . ?
Se3 Fe1 Se1 Se2 31.83(3) . . . . ?
Se4 Fe1 Se1 Se2 -26.56(3) . . . . ?
C22 Fe2 Se2 Se1 -178.23(10) . . . . ?
C18 Fe2 Se2 Se1 147.40(11) . . . . ?
C21 Fe2 Se2 Se1 -140.13(10) . . . . ?
C20 Fe2 Se2 Se1 -131.99(16) . . . . ?
C19 Fe2 Se2 Se1 151.7(2) . . . . ?
Se4 Fe2 Se2 Se1 31.19(3) . . . . ?
Se3 Fe2 Se2 Se1 -27.20(3) . . . . ?
Fe1 Se1 Se2 Fe2 -3.06(3) . . . . ?
C5 Fe1 Se3 Se4 159.4(2) . . . . ?
C4 Fe1 Se3 Se4 66.1(2) . . . . ?
C1 Fe1 Se3 Se4 149.17(10) . . . . ?
C3 Fe1 Se3 Se4 76.72(10) . . . . ?
C2 Fe1 Se3 Se4 111.45(9) . . . . ?
Se1 Fe1 Se3 Se4 -96.15(2) . . . . ?
C5 Fe1 Se3 Fe2 -152.7(2) . . . . ?
C4 Fe1 Se3 Fe2 114.0(2) . . . . ?
C1 Fe1 Se3 Fe2 -162.89(10) . . . . ?
C3 Fe1 Se3 Fe2 124.67(10) . . . . ?
C2 Fe1 Se3 Fe2 159.39(9) . . . . ?
Se1 Fe1 Se3 Fe2 -48.21(2) . . . . ?
Se4 Fe1 Se3 Fe2 47.94(2) . . . . ?
C22 Fe2 Se3 Se4 -159.9(2) . . . . ?
C18 Fe2 Se3 Se4 -75.82(19) . . . . ?
C21 Fe2 Se3 Se4 -156.25(11) . . . . ?
C20 Fe2 Se3 Se4 -120.56(10) . . . . ?
C19 Fe2 Se3 Se4 -84.76(10) . . . . ?
Se2 Fe2 Se3 Se4 94.69(2) . . . . ?
C22 Fe2 Se3 Fe1 152.0(2) . . . . ?
C18 Fe2 Se3 Fe1 -123.95(19) . . . . ?
C21 Fe2 Se3 Fe1 155.62(11) . . . . ?
C20 Fe2 Se3 Fe1 -168.69(10) . . . . ?
C19 Fe2 Se3 Fe1 -132.89(10) . . . . ?
Se2 Fe2 Se3 Fe1 46.56(3) . . . . ?
Se4 Fe2 Se3 Fe1 -48.134(19) . . . . ?
Fe1 Se3 Se4 Fe2 123.63(2) . . . . ?
Fe2 Se3 Se4 Fe1 -123.63(2) . . . . ?
C22 Fe2 Se4 Se3 160.2(2) . . . . ?
C18 Fe2 Se4 Se3 147.09(11) . . . . ?
C21 Fe2 Se4 Se3 64.9(2) . . . . ?
C20 Fe2 Se4 Se3 74.16(10) . . . . ?
C19 Fe2 Se4 Se3 108.48(10) . . . . ?
Se2 Fe2 Se4 Se3 -94.71(2) . . . . ?
C22 Fe2 Se4 Fe1 -152.0(2) . . . . ?
C18 Fe2 Se4 Fe1 -165.04(11) . . . . ?
C21 Fe2 Se4 Fe1 112.8(2) . . . . ?
C20 Fe2 Se4 Fe1 122.03(10) . . . . ?
C19 Fe2 Se4 Fe1 156.35(10) . . . . ?
Se2 Fe2 Se4 Fe1 -46.84(2) . . . . ?
Se3 Fe2 Se4 Fe1 47.869(19) . . . . ?
C5 Fe1 Se4 Se3 -160.8(2) . . . . ?
C4 Fe1 Se4 Se3 -154.06(10) . . . . ?
C1 Fe1 Se4 Se3 -74.93(19) . . . . ?
C3 Fe1 Se4 Se3 -117.39(9) . . . . ?
C2 Fe1 Se4 Se3 -82.19(9) . . . . ?
Se1 Fe1 Se4 Se3 93.35(2) . . . . ?
C5 Fe1 Se4 Fe2 151.18(19) . . . . ?
C4 Fe1 Se4 Fe2 157.89(10) . . . . ?
C1 Fe1 Se4 Fe2 -122.99(19) . . . . ?
C3 Fe1 Se4 Fe2 -165.44(9) . . . . ?
C2 Fe1 Se4 Fe2 -130.24(9) . . . . ?
Se1 Fe1 Se4 Fe2 45.29(3) . . . . ?
Se3 Fe1 Se4 Fe2 -48.055(19) . . . . ?
C4 Fe1 C1 C5 -36.6(2) . . . . ?
C3 Fe1 C1 C5 -79.4(2) . . . . ?
C2 Fe1 C1 C5 -116.3(3) . . . . ?
Se1 Fe1 C1 C5 65.4(2) . . . . ?
Se3 Fe1 C1 C5 172.34(17) . . . . ?
Se4 Fe1 C1 C5 -126.9(2) . . . . ?
C5 Fe1 C1 C2 116.3(3) . . . . ?
C4 Fe1 C1 C2 79.7(2) . . . . ?
C3 Fe1 C1 C2 36.88(19) . . . . ?
Se1 Fe1 C1 C2 -178.29(16) . . . . ?
Se3 Fe1 C1 C2 -71.40(19) . . . . ?
Se4 Fe1 C1 C2 -10.6(3) . . . . ?
C5 Fe1 C1 C6 -112.2(4) . . . . ?
C4 Fe1 C1 C6 -148.8(3) . . . . ?
C3 Fe1 C1 C6 168.4(4) . . . . ?
C2 Fe1 C1 C6 131.5(4) . . . . ?
Se1 Fe1 C1 C6 -46.8(3) . . . . ?
Se3 Fe1 C1 C6 60.1(3) . . . . ?
Se4 Fe1 C1 C6 120.9(3) . . . . ?
C5 C1 C2 C3 1.6(3) . . . . ?
C6 C1 C2 C3 176.4(3) . . . . ?
Fe1 C1 C2 C3 -58.1(2) . . . . ?
C5 C1 C2 C10 -167.5(3) . . . . ?
C6 C1 C2 C10 7.3(6) . . . . ?
Fe1 C1 C2 C10 132.8(4) . . . . ?
C5 C1 C2 Fe1 59.7(2) . . . . ?
C6 C1 C2 Fe1 -125.5(4) . . . . ?
C5 Fe1 C2 C3 79.3(2) . . . . ?
C4 Fe1 C2 C3 35.5(2) . . . . ?
C1 Fe1 C2 C3 118.7(3) . . . . ?
Se1 Fe1 C2 C3 121.9(2) . . . . ?
Se3 Fe1 C2 C3 -124.00(18) . . . . ?
Se4 Fe1 C2 C3 -66.86(19) . . . . ?
C5 Fe1 C2 C1 -39.46(19) . . . . ?
C4 Fe1 C2 C1 -83.2(2) . . . . ?
C3 Fe1 C2 C1 -118.7(3) . . . . ?
Se1 Fe1 C2 C1 3.2(3) . . . . ?
Se3 Fe1 C2 C1 117.27(18) . . . . ?
Se4 Fe1 C2 C1 174.41(16) . . . . ?
C5 Fe1 C2 C10 -170.2(4) . . . . ?
C4 Fe1 C2 C10 146.0(4) . . . . ?
C1 Fe1 C2 C10 -130.8(4) . . . . ?
C3 Fe1 C2 C10 110.5(4) . . . . ?
Se1 Fe1 C2 C10 -127.6(3) . . . . ?
Se3 Fe1 C2 C10 -13.5(3) . . . . ?
Se4 Fe1 C2 C10 43.6(4) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C10 C2 C3 C4 170.6(3) . . . . ?
Fe1 C2 C3 C4 -57.8(2) . . . . ?
C1 C2 C3 Fe1 57.3(2) . . . . ?
C10 C2 C3 Fe1 -131.7(3) . . . . ?
C5 Fe1 C3 C4 39.78(19) . . . . ?
C1 Fe1 C3 C4 84.5(2) . . . . ?
C2 Fe1 C3 C4 122.5(3) . . . . ?
Se1 Fe1 C3 C4 -5.5(3) . . . . ?
Se3 Fe1 C3 C4 -172.43(16) . . . . ?
Se4 Fe1 C3 C4 -117.00(18) . . . . ?
C5 Fe1 C3 C2 -82.8(2) . . . . ?
C4 Fe1 C3 C2 -122.5(3) . . . . ?
C1 Fe1 C3 C2 -38.06(19) . . . . ?
Se1 Fe1 C3 C2 -128.06(19) . . . . ?
Se3 Fe1 C3 C2 65.0(2) . . . . ?
Se4 Fe1 C3 C2 120.47(18) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
Fe1 C3 C4 C5 -60.7(2) . . . . ?
C2 C3 C4 C14 -172.6(3) . . . . ?
Fe1 C3 C4 C14 127.4(3) . . . . ?
C2 C3 C4 Fe1 59.9(2) . . . . ?
C1 Fe1 C4 C5 37.0(2) . . . . ?
C3 Fe1 C4 C5 115.4(3) . . . . ?
C2 Fe1 C4 C5 80.4(2) . . . . ?
Se1 Fe1 C4 C5 -67.8(2) . . . . ?
Se3 Fe1 C4 C5 130.8(2) . . . . ?
Se4 Fe1 C4 C5 -174.57(17) . . . . ?
C5 Fe1 C4 C3 -115.4(3) . . . . ?
C1 Fe1 C4 C3 -78.4(2) . . . . ?
C2 Fe1 C4 C3 -34.97(19) . . . . ?
Se1 Fe1 C4 C3 176.85(16) . . . . ?
Se3 Fe1 C4 C3 15.4(3) . . . . ?
Se4 Fe1 C4 C3 70.04(19) . . . . ?
C5 Fe1 C4 C14 121.1(4) . . . . ?
C1 Fe1 C4 C14 158.2(4) . . . . ?
C3 Fe1 C4 C14 -123.5(4) . . . . ?
C2 Fe1 C4 C14 -158.4(4) . . . . ?
Se1 Fe1 C4 C14 53.4(3) . . . . ?
Se3 Fe1 C4 C14 -108.1(3) . . . . ?
Se4 Fe1 C4 C14 -53.4(3) . . . . ?
C3 C4 C5 C1 1.8(4) . . . . ?
C14 C4 C5 C1 173.7(3) . . . . ?
Fe1 C4 C5 C1 -61.1(2) . . . . ?
C3 C4 C5 Fe1 62.9(2) . . . . ?
C14 C4 C5 Fe1 -125.3(3) . . . . ?
C2 C1 C5 C4 -2.2(4) . . . . ?
C6 C1 C5 C4 -177.7(3) . . . . ?
Fe1 C1 C5 C4 60.8(2) . . . . ?
C2 C1 C5 Fe1 -63.0(2) . . . . ?
C6 C1 C5 Fe1 121.5(3) . . . . ?
C1 Fe1 C5 C4 -120.6(3) . . . . ?
C3 Fe1 C5 C4 -39.1(2) . . . . ?
C2 Fe1 C5 C4 -81.7(2) . . . . ?
Se1 Fe1 C5 C4 118.25(19) . . . . ?
Se3 Fe1 C5 C4 -135.4(2) . . . . ?
Se4 Fe1 C5 C4 9.9(3) . . . . ?
C4 Fe1 C5 C1 120.6(3) . . . . ?
C3 Fe1 C5 C1 81.5(2) . . . . ?
C2 Fe1 C5 C1 38.93(19) . . . . ?
Se1 Fe1 C5 C1 -121.15(19) . . . . ?
Se3 Fe1 C5 C1 -14.8(3) . . . . ?
Se4 Fe1 C5 C1 130.49(19) . . . . ?
C5 C1 C6 C8 -3.3(4) . . . . ?
C2 C1 C6 C8 -177.5(3) . . . . ?
Fe1 C1 C6 C8 80.8(4) . . . . ?
C5 C1 C6 C9 114.3(4) . . . . ?
C2 C1 C6 C9 -59.8(5) . . . . ?
Fe1 C1 C6 C9 -161.6(3) . . . . ?
C5 C1 C6 C7 -122.1(3) . . . . ?
C2 C1 C6 C7 63.7(5) . . . . ?
Fe1 C1 C6 C7 -38.0(4) . . . . ?
C3 C2 C10 C13 154.8(3) . . . . ?
C1 C2 C10 C13 -37.2(5) . . . . ?
Fe1 C2 C10 C13 66.1(4) . . . . ?
C3 C2 C10 C11 32.3(4) . . . . ?
C1 C2 C10 C11 -159.7(3) . . . . ?
Fe1 C2 C10 C11 -56.5(4) . . . . ?
C3 C2 C10 C12 -83.2(4) . . . . ?
C1 C2 C10 C12 84.8(4) . . . . ?
Fe1 C2 C10 C12 -172.0(3) . . . . ?
C5 C4 C14 C16 153.9(3) . . . . ?
C3 C4 C14 C16 -35.9(5) . . . . ?
Fe1 C4 C14 C16 61.4(4) . . . . ?
C5 C4 C14 C17 32.0(5) . . . . ?
C3 C4 C14 C17 -157.9(3) . . . . ?
Fe1 C4 C14 C17 -60.5(4) . . . . ?
C5 C4 C14 C15 -86.7(4) . . . . ?
C3 C4 C14 C15 83.4(4) . . . . ?
Fe1 C4 C14 C15 -179.2(3) . . . . ?
C21 Fe2 C18 C22 -36.8(2) . . . . ?
C20 Fe2 C18 C22 -79.2(2) . . . . ?
C19 Fe2 C18 C22 -116.2(3) . . . . ?
Se2 Fe2 C18 C22 60.8(2) . . . . ?
Se4 Fe2 C18 C22 169.75(18) . . . . ?
Se3 Fe2 C18 C22 -129.4(2) . . . . ?
C22 Fe2 C18 C19 116.2(3) . . . . ?
C21 Fe2 C18 C19 79.5(2) . . . . ?
C20 Fe2 C18 C19 37.0(2) . . . . ?
Se2 Fe2 C18 C19 177.01(17) . . . . ?
Se4 Fe2 C18 C19 -74.0(2) . . . . ?
Se3 Fe2 C18 C19 -13.2(3) . . . . ?
C22 Fe2 C18 C23 -112.5(4) . . . . ?
C21 Fe2 C18 C23 -149.2(4) . . . . ?
C20 Fe2 C18 C23 168.3(4) . . . . ?
C19 Fe2 C18 C23 131.3(4) . . . . ?
Se2 Fe2 C18 C23 -51.7(3) . . . . ?
Se4 Fe2 C18 C23 57.3(3) . . . . ?
Se3 Fe2 C18 C23 118.1(3) . . . . ?
C22 C18 C19 C20 1.2(4) . . . . ?
C23 C18 C19 C20 175.9(3) . . . . ?
Fe2 C18 C19 C20 -58.3(2) . . . . ?
C22 C18 C19 C27 -166.4(4) . . . . ?
C23 C18 C19 C27 8.3(6) . . . . ?
Fe2 C18 C19 C27 134.0(4) . . . . ?
C22 C18 C19 Fe2 59.6(2) . . . . ?
C23 C18 C19 Fe2 -125.8(4) . . . . ?
C22 Fe2 C19 C20 79.3(2) . . . . ?
C18 Fe2 C19 C20 118.5(3) . . . . ?
C21 Fe2 C19 C20 35.2(2) . . . . ?
Se2 Fe2 C19 C20 112.5(2) . . . . ?
Se4 Fe2 C19 C20 -126.49(19) . . . . ?
Se3 Fe2 C19 C20 -68.7(2) . . . . ?
C22 Fe2 C19 C18 -39.2(2) . . . . ?
C21 Fe2 C19 C18 -83.3(2) . . . . ?
C20 Fe2 C19 C18 -118.5(3) . . . . ?
Se2 Fe2 C19 C18 -6.1(3) . . . . ?
Se4 Fe2 C19 C18 114.98(19) . . . . ?
Se3 Fe2 C19 C18 172.73(18) . . . . ?
C22 Fe2 C19 C27 -169.8(4) . . . . ?
C18 Fe2 C19 C27 -130.5(5) . . . . ?
C21 Fe2 C19 C27 146.2(4) . . . . ?
C20 Fe2 C19 C27 110.9(4) . . . . ?
Se2 Fe2 C19 C27 -136.6(3) . . . . ?
Se4 Fe2 C19 C27 -15.6(4) . . . . ?
Se3 Fe2 C19 C27 42.2(4) . . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C27 C19 C20 C21 168.6(3) . . . . ?
Fe2 C19 C20 C21 -58.8(2) . . . . ?
C18 C19 C20 Fe2 57.6(2) . . . . ?
C27 C19 C20 Fe2 -132.6(3) . . . . ?
C22 Fe2 C20 C21 40.1(2) . . . . ?
C18 Fe2 C20 C21 84.4(2) . . . . ?
C19 Fe2 C20 C21 122.7(3) . . . . ?
Se2 Fe2 C20 C21 -12.5(3) . . . . ?
Se4 Fe2 C20 C21 -173.87(16) . . . . ?
Se3 Fe2 C20 C21 -119.42(19) . . . . ?
C22 Fe2 C20 C19 -82.6(2) . . . . ?
C18 Fe2 C20 C19 -38.3(2) . . . . ?
C21 Fe2 C20 C19 -122.7(3) . . . . ?
Se2 Fe2 C20 C19 -135.23(18) . . . . ?
Se4 Fe2 C20 C19 63.4(2) . . . . ?
Se3 Fe2 C20 C19 117.88(19) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
Fe2 C20 C21 C22 -59.6(2) . . . . ?
C19 C20 C21 C31 -174.1(3) . . . . ?
Fe2 C20 C21 C31 125.8(3) . . . . ?
C19 C20 C21 Fe2 60.2(2) . . . . ?
C22 Fe2 C21 C20 -115.3(3) . . . . ?
C18 Fe2 C21 C20 -78.6(2) . . . . ?
C19 Fe2 C21 C20 -35.0(2) . . . . ?
Se2 Fe2 C21 C20 172.31(17) . . . . ?
Se4 Fe2 C21 C20 13.2(4) . . . . ?
Se3 Fe2 C21 C20 67.5(2) . . . . ?
C18 Fe2 C21 C22 36.7(2) . . . . ?
C20 Fe2 C21 C22 115.3(3) . . . . ?
C19 Fe2 C21 C22 80.3(2) . . . . ?
Se2 Fe2 C21 C22 -72.4(2) . . . . ?
Se4 Fe2 C21 C22 128.5(2) . . . . ?
Se3 Fe2 C21 C22 -177.17(18) . . . . ?
C22 Fe2 C21 C31 121.7(4) . . . . ?
C18 Fe2 C21 C31 158.4(4) . . . . ?
C20 Fe2 C21 C31 -123.0(4) . . . . ?
C19 Fe2 C21 C31 -158.0(4) . . . . ?
Se2 Fe2 C21 C31 49.3(3) . . . . ?
Se4 Fe2 C21 C31 -109.8(3) . . . . ?
Se3 Fe2 C21 C31 -55.5(3) . . . . ?
C19 C18 C22 C21 -1.0(4) . . . . ?
C23 C18 C22 C21 -176.4(3) . . . . ?
Fe2 C18 C22 C21 61.6(2) . . . . ?
C19 C18 C22 Fe2 -62.5(2) . . . . ?
C23 C18 C22 Fe2 122.0(3) . . . . ?
C20 C21 C22 C18 0.3(4) . . . . ?
C31 C21 C22 C18 174.8(3) . . . . ?
Fe2 C21 C22 C18 -61.6(2) . . . . ?
C20 C21 C22 Fe2 61.9(2) . . . . ?
C31 C21 C22 Fe2 -123.6(4) . . . . ?
C21 Fe2 C22 C18 120.7(3) . . . . ?
C20 Fe2 C22 C18 81.9(2) . . . . ?
C19 Fe2 C22 C18 39.2(2) . . . . ?
Se2 Fe2 C22 C18 -126.44(19) . . . . ?
Se4 Fe2 C22 C18 -19.2(3) . . . . ?
Se3 Fe2 C22 C18 126.0(2) . . . . ?
C18 Fe2 C22 C21 -120.7(3) . . . . ?
C20 Fe2 C22 C21 -38.9(2) . . . . ?
C19 Fe2 C22 C21 -81.6(2) . . . . ?
Se2 Fe2 C22 C21 112.8(2) . . . . ?
Se4 Fe2 C22 C21 -139.9(2) . . . . ?
Se3 Fe2 C22 C21 5.3(3) . . . . ?
C22 C18 C23 C25 -121.8(4) . . . . ?
C19 C18 C23 C25 64.2(5) . . . . ?
Fe2 C18 C23 C25 -37.3(5) . . . . ?
C22 C18 C23 C24 113.7(4) . . . . ?
C19 C18 C23 C24 -60.3(5) . . . . ?
Fe2 C18 C23 C24 -161.8(3) . . . . ?
C22 C18 C23 C26 -3.1(4) . . . . ?
C19 C18 C23 C26 -177.2(4) . . . . ?
Fe2 C18 C23 C26 81.4(4) . . . . ?
C20 C19 C27 C29 154.9(3) . . . . ?
C18 C19 C27 C29 -38.8(5) . . . . ?
Fe2 C19 C27 C29 65.3(5) . . . . ?
C20 C19 C27 C28 -83.2(4) . . . . ?
C18 C19 C27 C28 83.1(5) . . . . ?
Fe2 C19 C27 C28 -172.8(3) . . . . ?
C20 C19 C27 C30 32.4(4) . . . . ?
C18 C19 C27 C30 -161.3(4) . . . . ?
Fe2 C19 C27 C30 -57.2(5) . . . . ?
C20 C21 C31 C33 -179.4(3) . . . . ?
C22 C21 C31 C33 7.2(5) . . . . ?
Fe2 C21 C31 C33 -83.9(4) . . . . ?
C20 C21 C31 C32 -57.5(5) . . . . ?
C22 C21 C31 C32 129.1(4) . . . . ?
Fe2 C21 C31 C32 37.9(5) . . . . ?
C20 C21 C31 C34 61.3(4) . . . . ?
C22 C21 C31 C34 -112.1(4) . . . . ?
Fe2 C21 C31 C34 156.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.109
####################################################################### 
# 
# 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_mima21
_database_code_depnum_ccdc_archive 'CCDC 1531255'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H58 Fe2 N2 O2'
_chemical_formula_weight         662.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   10.3424(4)
_cell_length_b                   9.2633(2)
_cell_length_c                   18.3885(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.346(2)
_cell_angle_gamma                90.00
_cell_volume                     1761.22(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10454
_cell_measurement_theta_min      4.2724
_cell_measurement_theta_max      75.5782

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    6.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6460
_exptl_absorpt_correction_T_max  0.7261
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17685
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.81
_diffrn_reflns_theta_max         75.76
_reflns_number_total             3658
_reflns_number_gt                3290
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97

_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)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3658
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Fe Fe 0.439839(19) 0.41832(2) 0.561056(11) 0.01456(8) Uani 1 1 d . . .
O O 0.46422(11) 0.17712(12) 0.37647(7) 0.0312(3) Uani 1 1 d . . .
N N 0.50056(12) 0.37076(13) 0.45892(6) 0.0200(2) Uani 1 1 d . . .
C1 C 0.30089(12) 0.24700(13) 0.60935(7) 0.0144(2) Uani 1 1 d . . .
C2 C 0.28677(12) 0.38578(13) 0.64552(7) 0.0144(2) Uani 1 1 d . . .
C3 C 0.40996(12) 0.41663(13) 0.67984(7) 0.0141(2) Uani 1 1 d . . .
H3 H 0.4285 0.4998 0.7085 0.017 Uiso 1 1 calc R . .
C4 C 0.50013(12) 0.30558(13) 0.66498(7) 0.0141(2) Uani 1 1 d . . .
C5 C 0.43177(12) 0.20202(13) 0.62252(7) 0.0146(2) Uani 1 1 d . . .
H5 H 0.4678 0.1146 0.6051 0.018 Uiso 1 1 calc R . .
C6 C 0.20560(13) 0.15250(14) 0.56474(7) 0.0176(3) Uani 1 1 d . . .
C7 C 0.26862(15) 0.00625(15) 0.54670(8) 0.0242(3) Uani 1 1 d . . .
H7A H 0.2976 -0.0411 0.5919 0.036 Uiso 1 1 calc R . .
H7B H 0.3430 0.0223 0.5156 0.036 Uiso 1 1 calc R . .
H7C H 0.2053 -0.0553 0.5211 0.036 Uiso 1 1 calc R . .
C8 C 0.16561(14) 0.22111(16) 0.49117(8) 0.0222(3) Uani 1 1 d . . .
H8A H 0.0988 0.1616 0.4673 0.033 Uiso 1 1 calc R . .
H8B H 0.2411 0.2270 0.4601 0.033 Uiso 1 1 calc R . .
H8C H 0.1315 0.3183 0.4994 0.033 Uiso 1 1 calc R . .
C9 C 0.08500(14) 0.11693(17) 0.60877(8) 0.0244(3) Uani 1 1 d . . .
H9A H 0.1114 0.0689 0.6542 0.037 Uiso 1 1 calc R . .
H9B H 0.0279 0.0529 0.5802 0.037 Uiso 1 1 calc R . .
H9C H 0.0389 0.2064 0.6199 0.037 Uiso 1 1 calc R . .
C10 C 0.17073(12) 0.48544(14) 0.66024(7) 0.0159(2) Uani 1 1 d . . .
C11 C 0.21830(13) 0.63884(14) 0.67965(8) 0.0218(3) Uani 1 1 d . . .
H11A H 0.2717 0.6757 0.6405 0.033 Uiso 1 1 calc R . .
H11B H 0.2697 0.6357 0.7251 0.033 Uiso 1 1 calc R . .
H11C H 0.1437 0.7025 0.6857 0.033 Uiso 1 1 calc R . .
C12 C 0.09999(13) 0.42836(14) 0.72719(8) 0.0195(3) Uani 1 1 d . . .
H12A H 0.0302 0.4950 0.7394 0.029 Uiso 1 1 calc R . .
H12B H 0.1613 0.4207 0.7685 0.029 Uiso 1 1 calc R . .
H12C H 0.0635 0.3330 0.7162 0.029 Uiso 1 1 calc R . .
C13 C 0.07490(14) 0.50366(16) 0.59605(8) 0.0230(3) Uani 1 1 d . . .
H13A H 0.0083 0.5739 0.6089 0.034 Uiso 1 1 calc R . .
H13B H 0.0341 0.4106 0.5848 0.034 Uiso 1 1 calc R . .
H13C H 0.1210 0.5382 0.5535 0.034 Uiso 1 1 calc R . .
C14 C 0.64056(12) 0.30054(14) 0.69178(7) 0.0164(2) Uani 1 1 d . . .
C15 C 0.64462(13) 0.29701(15) 0.77532(8) 0.0209(3) Uani 1 1 d . . .
H15A H 0.5993 0.3816 0.7941 0.031 Uiso 1 1 calc R . .
H15B H 0.7348 0.2983 0.7929 0.031 Uiso 1 1 calc R . .
H15C H 0.6024 0.2089 0.7922 0.031 Uiso 1 1 calc R . .
C16 C 0.71323(14) 0.43525(16) 0.66656(9) 0.0249(3) Uani 1 1 d . . .
H16A H 0.7143 0.4371 0.6133 0.037 Uiso 1 1 calc R . .
H16B H 0.8022 0.4328 0.6861 0.037 Uiso 1 1 calc R . .
H16C H 0.6696 0.5219 0.6842 0.037 Uiso 1 1 calc R . .
C17 C 0.70850(13) 0.16633(16) 0.66234(8) 0.0237(3) Uani 1 1 d . . .
H17A H 0.6636 0.0794 0.6787 0.036 Uiso 1 1 calc R . .
H17B H 0.7984 0.1644 0.6805 0.036 Uiso 1 1 calc R . .
H17C H 0.7070 0.1693 0.6091 0.036 Uiso 1 1 calc R . .
C18 C 0.48269(13) 0.27319(14) 0.41776(8) 0.0193(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
Fe N 2.0424(12) . ?
Fe N 2.0840(12) 3_666 ?
Fe C3 2.2132(12) . ?
Fe C4 2.2529(12) . ?
Fe C2 2.2638(12) . ?
Fe C5 2.3029(12) . ?
Fe C1 2.3307(12) . ?
O C18 1.1824(19) . ?
N C18 1.1905(19) . ?
N Fe 2.0840(12) 3_666 ?
C1 C5 1.4315(18) . ?
C1 C2 1.4564(17) . ?
C1 C6 1.5403(17) . ?
C2 C3 1.4371(17) . ?
C2 C10 1.5431(17) . ?
C3 C4 1.4194(17) . ?
C4 C5 1.4155(18) . ?
C4 C14 1.5234(17) . ?
C6 C9 1.5385(19) . ?
C6 C8 1.5425(18) . ?
C6 C7 1.5428(19) . ?
C10 C13 1.5328(18) . ?
C10 C12 1.5403(18) . ?
C10 C11 1.5429(18) . ?
C14 C17 1.5330(19) . ?
C14 C16 1.5341(18) . ?
C14 C15 1.5362(18) . ?

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
N Fe N 86.65(5) . 3_666 ?
N Fe C3 163.56(5) . . ?
N Fe C3 103.26(5) 3_666 . ?
N Fe C4 126.52(5) . . ?
N Fe C4 120.46(5) 3_666 . ?
C3 Fe C4 37.05(4) . . ?
N Fe C2 146.85(5) . . ?
N Fe C2 117.40(5) 3_666 . ?
C3 Fe C2 37.43(4) . . ?
C4 Fe C2 62.64(5) . . ?
N Fe C5 106.21(5) . . ?
N Fe C5 156.42(5) 3_666 . ?
C3 Fe C5 60.13(4) . . ?
C4 Fe C5 36.18(4) . . ?
C2 Fe C5 60.89(4) . . ?
N Fe C1 114.15(5) . . ?
N Fe C1 153.27(5) 3_666 . ?
C3 Fe C1 61.15(4) . . ?
C4 Fe C1 61.45(4) . . ?
C2 Fe C1 36.92(4) . . ?
C5 Fe C1 35.98(4) . . ?
C18 N Fe 134.57(10) . . ?
C18 N Fe 129.94(10) . 3_666 ?
Fe N Fe 93.35(5) . 3_666 ?
C5 C1 C2 106.51(11) . . ?
C5 C1 C6 121.02(11) . . ?
C2 C1 C6 132.47(11) . . ?
C5 C1 Fe 70.95(7) . . ?
C2 C1 Fe 69.04(7) . . ?
C6 C1 Fe 125.21(8) . . ?
C3 C2 C1 106.18(11) . . ?
C3 C2 C10 119.28(11) . . ?
C1 C2 C10 134.02(11) . . ?
C3 C2 Fe 69.38(7) . . ?
C1 C2 Fe 74.04(7) . . ?
C10 C2 Fe 126.87(9) . . ?
C4 C3 C2 110.55(11) . . ?
C4 C3 Fe 72.99(7) . . ?
C2 C3 Fe 73.20(7) . . ?
C5 C4 C3 105.98(11) . . ?
C5 C4 C14 128.15(11) . . ?
C3 C4 C14 125.85(11) . . ?
C5 C4 Fe 73.83(7) . . ?
C3 C4 Fe 69.96(7) . . ?
C14 C4 Fe 122.10(8) . . ?
C4 C5 C1 110.74(11) . . ?
C4 C5 Fe 69.98(7) . . ?
C1 C5 Fe 73.07(7) . . ?
C9 C6 C1 110.98(11) . . ?
C9 C6 C8 110.23(11) . . ?
C1 C6 C8 112.82(11) . . ?
C9 C6 C7 106.08(12) . . ?
C1 C6 C7 110.20(11) . . ?
C8 C6 C7 106.21(11) . . ?
C13 C10 C12 110.04(11) . . ?
C13 C10 C11 105.88(11) . . ?
C12 C10 C11 106.63(11) . . ?
C13 C10 C2 114.98(11) . . ?
C12 C10 C2 108.72(10) . . ?
C11 C10 C2 110.27(10) . . ?
C4 C14 C17 110.61(11) . . ?
C4 C14 C16 110.33(11) . . ?
C17 C14 C16 108.73(11) . . ?
C4 C14 C15 109.12(11) . . ?
C17 C14 C15 109.50(11) . . ?
C16 C14 C15 108.51(12) . . ?
O C18 N 179.36(18) . . ?

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
N Fe N C18 -163.82(18) 3_666 . . . ?
C3 Fe N C18 68.4(2) . . . . ?
C4 Fe N C18 70.12(17) . . . . ?
C2 Fe N C18 -24.9(2) . . . . ?
C5 Fe N C18 36.29(16) . . . . ?
C1 Fe N C18 -1.23(17) . . . . ?
N Fe N Fe 0.0 3_666 . . 3_666 ?
C3 Fe N Fe -127.81(15) . . . 3_666 ?
C4 Fe N Fe -126.05(5) . . . 3_666 ?
C2 Fe N Fe 138.89(7) . . . 3_666 ?
C5 Fe N Fe -159.89(4) . . . 3_666 ?
C1 Fe N Fe 162.59(4) . . . 3_666 ?
N Fe C1 C5 84.44(8) . . . . ?
N Fe C1 C5 -137.16(10) 3_666 . . . ?
C3 Fe C1 C5 -77.93(8) . . . . ?
C4 Fe C1 C5 -35.46(7) . . . . ?
C2 Fe C1 C5 -117.02(11) . . . . ?
N Fe C1 C2 -158.54(7) . . . . ?
N Fe C1 C2 -20.14(14) 3_666 . . . ?
C3 Fe C1 C2 39.09(7) . . . . ?
C4 Fe C1 C2 81.56(8) . . . . ?
C5 Fe C1 C2 117.02(11) . . . . ?
N Fe C1 C6 -30.62(12) . . . . ?
N Fe C1 C6 107.78(13) 3_666 . . . ?
C3 Fe C1 C6 167.01(12) . . . . ?
C4 Fe C1 C6 -150.52(12) . . . . ?
C2 Fe C1 C6 127.92(14) . . . . ?
C5 Fe C1 C6 -115.06(13) . . . . ?
C5 C1 C2 C3 -0.89(14) . . . . ?
C6 C1 C2 C3 178.57(13) . . . . ?
Fe C1 C2 C3 -62.33(8) . . . . ?
C5 C1 C2 C10 -172.30(13) . . . . ?
C6 C1 C2 C10 7.2(2) . . . . ?
Fe C1 C2 C10 126.27(15) . . . . ?
C5 C1 C2 Fe 61.44(9) . . . . ?
C6 C1 C2 Fe -119.11(14) . . . . ?
N Fe C2 C3 152.29(9) . . . . ?
N Fe C2 C3 -75.38(8) 3_666 . . . ?
C4 Fe C2 C3 36.63(7) . . . . ?
C5 Fe C2 C3 77.86(7) . . . . ?
C1 Fe C2 C3 114.67(10) . . . . ?
N Fe C2 C1 37.62(12) . . . . ?
N Fe C2 C1 169.95(7) 3_666 . . . ?
C3 Fe C2 C1 -114.67(10) . . . . ?
C4 Fe C2 C1 -78.04(8) . . . . ?
C5 Fe C2 C1 -36.81(7) . . . . ?
N Fe C2 C10 -95.93(13) . . . . ?
N Fe C2 C10 36.40(12) 3_666 . . . ?
C3 Fe C2 C10 111.78(13) . . . . ?
C4 Fe C2 C10 148.41(12) . . . . ?
C5 Fe C2 C10 -170.36(12) . . . . ?
C1 Fe C2 C10 -133.55(14) . . . . ?
C1 C2 C3 C4 1.54(14) . . . . ?
C10 C2 C3 C4 174.47(11) . . . . ?
Fe C2 C3 C4 -63.93(9) . . . . ?
C1 C2 C3 Fe 65.47(8) . . . . ?
C10 C2 C3 Fe -121.60(11) . . . . ?
N Fe C3 C4 2.3(2) . . . . ?
N Fe C3 C4 -123.53(8) 3_666 . . . ?
C2 Fe C3 C4 118.42(10) . . . . ?
C5 Fe C3 C4 38.36(7) . . . . ?
C1 Fe C3 C4 79.86(8) . . . . ?
N Fe C3 C2 -116.08(17) . . . . ?
N Fe C3 C2 118.05(7) 3_666 . . . ?
C4 Fe C3 C2 -118.42(10) . . . . ?
C5 Fe C3 C2 -80.05(8) . . . . ?
C1 Fe C3 C2 -38.55(7) . . . . ?
C2 C3 C4 C5 -1.57(14) . . . . ?
Fe C3 C4 C5 -65.62(9) . . . . ?
C2 C3 C4 C14 179.79(11) . . . . ?
Fe C3 C4 C14 115.74(12) . . . . ?
C2 C3 C4 Fe 64.05(9) . . . . ?
N Fe C4 C5 -64.91(9) . . . . ?
N Fe C4 C5 -175.47(7) 3_666 . . . ?
C3 Fe C4 C5 114.26(10) . . . . ?
C2 Fe C4 C5 77.26(8) . . . . ?
C1 Fe C4 C5 35.27(7) . . . . ?
N Fe C4 C3 -179.18(7) . . . . ?
N Fe C4 C3 70.27(8) 3_666 . . . ?
C2 Fe C4 C3 -37.00(7) . . . . ?
C5 Fe C4 C3 -114.26(10) . . . . ?
C1 Fe C4 C3 -79.00(8) . . . . ?
N Fe C4 C14 60.35(12) . . . . ?
N Fe C4 C14 -50.20(11) 3_666 . . . ?
C3 Fe C4 C14 -120.47(13) . . . . ?
C2 Fe C4 C14 -157.47(11) . . . . ?
C5 Fe C4 C14 125.26(13) . . . . ?
C1 Fe C4 C14 160.53(11) . . . . ?
C3 C4 C5 C1 0.98(14) . . . . ?
C14 C4 C5 C1 179.59(12) . . . . ?
Fe C4 C5 C1 -62.00(9) . . . . ?
C3 C4 C5 Fe 62.99(8) . . . . ?
C14 C4 C5 Fe -118.41(13) . . . . ?
C2 C1 C5 C4 -0.05(14) . . . . ?
C6 C1 C5 C4 -179.58(11) . . . . ?
Fe C1 C5 C4 60.14(9) . . . . ?
C2 C1 C5 Fe -60.19(8) . . . . ?
C6 C1 C5 Fe 120.28(11) . . . . ?
N Fe C5 C4 130.72(8) . . . . ?
N Fe C5 C4 9.80(15) 3_666 . . . ?
C3 Fe C5 C4 -39.30(7) . . . . ?
C2 Fe C5 C4 -82.55(8) . . . . ?
C1 Fe C5 C4 -120.33(11) . . . . ?
N Fe C5 C1 -108.96(8) . . . . ?
N Fe C5 C1 130.13(11) 3_666 . . . ?
C3 Fe C5 C1 81.03(8) . . . . ?
C4 Fe C5 C1 120.33(11) . . . . ?
C2 Fe C5 C1 37.78(7) . . . . ?
C5 C1 C6 C9 123.29(13) . . . . ?
C2 C1 C6 C9 -56.10(19) . . . . ?
Fe C1 C6 C9 -149.10(10) . . . . ?
C5 C1 C6 C8 -112.44(14) . . . . ?
C2 C1 C6 C8 68.17(18) . . . . ?
Fe C1 C6 C8 -24.83(15) . . . . ?
C5 C1 C6 C7 6.09(17) . . . . ?
C2 C1 C6 C7 -173.30(13) . . . . ?
Fe C1 C6 C7 93.70(13) . . . . ?
C3 C2 C10 C13 146.63(12) . . . . ?
C1 C2 C10 C13 -42.8(2) . . . . ?
Fe C2 C10 C13 61.46(15) . . . . ?
C3 C2 C10 C12 -89.53(14) . . . . ?
C1 C2 C10 C12 81.01(17) . . . . ?
Fe C2 C10 C12 -174.70(9) . . . . ?
C3 C2 C10 C11 27.04(16) . . . . ?
C1 C2 C10 C11 -162.43(13) . . . . ?
Fe C2 C10 C11 -58.13(14) . . . . ?
C5 C4 C14 C17 3.60(18) . . . . ?
C3 C4 C14 C17 -178.05(12) . . . . ?
Fe C4 C14 C17 -90.68(12) . . . . ?
C5 C4 C14 C16 123.95(14) . . . . ?
C3 C4 C14 C16 -57.71(17) . . . . ?
Fe C4 C14 C16 29.66(15) . . . . ?
C5 C4 C14 C15 -116.92(14) . . . . ?
C3 C4 C14 C15 61.43(16) . . . . ?
Fe C4 C14 C15 148.80(9) . . . . ?
Fe N C18 O 109(17) . . . . ?
Fe N C18 O -50(17) 3_666 . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        72.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.047
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mr68
_database_code_depnum_ccdc_archive 'CCDC 1531261'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H56 Fe N4'
_chemical_formula_weight         696.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   11.35137(10)
_cell_length_b                   23.7261(2)
_cell_length_c                   13.9429(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.494(2)
_cell_angle_gamma                90.00
_cell_volume                     3748.17(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37941
_cell_measurement_theta_min      3.6650
_cell_measurement_theta_max      76.1390

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84181
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.68
_diffrn_reflns_theta_max         76.33
_reflns_number_total             7838
_reflns_number_gt                7506
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0355P)²+1.4170P] 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         7838
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.643030(16) 0.360887(8) 0.350437(13) 0.01520(6) Uani 1 1 d . . .
N1 N 0.76707(10) 0.30623(5) 0.38589(8) 0.0225(2) Uani 1 1 d . . .
N2 N 0.96412(10) 0.26548(5) 0.41037(9) 0.0229(2) Uani 1 1 d . . .
N3 N 0.77996(10) 0.39548(5) 0.18312(8) 0.0225(2) Uani 1 1 d . . .
N4 N 0.77358(10) 0.45231(5) 0.46072(8) 0.0222(2) Uani 1 1 d . . .
C1 C 0.49899(10) 0.30937(5) 0.29531(9) 0.0174(2) Uani 1 1 d . . .
C2 C 0.47305(10) 0.36921(5) 0.28110(9) 0.0171(2) Uani 1 1 d . . .
C3 C 0.47834(11) 0.39458(5) 0.37453(9) 0.0178(2) Uani 1 1 d . . .
H3 H 0.4655 0.4334 0.3865 0.021 Uiso 1 1 calc R . .
C4 C 0.50550(11) 0.35339(5) 0.44703(9) 0.0178(2) Uani 1 1 d . . .
C5 C 0.51812(10) 0.30223(5) 0.39720(9) 0.0178(2) Uani 1 1 d . . .
H5 H 0.5370 0.2672 0.4275 0.021 Uiso 1 1 calc R . .
C6 C 0.49813(11) 0.25874(5) 0.22625(9) 0.0203(2) Uani 1 1 d . . .
C7 C 0.37701(12) 0.25227(6) 0.17055(10) 0.0264(3) Uani 1 1 d . . .
H7A H 0.3771 0.2181 0.1311 0.040 Uiso 1 1 calc R . .
H7B H 0.3622 0.2852 0.1291 0.040 Uiso 1 1 calc R . .
H7C H 0.3150 0.2494 0.2162 0.040 Uiso 1 1 calc R . .
C8 C 0.51553(12) 0.20411(5) 0.28481(10) 0.0248(3) Uani 1 1 d . . .
H8A H 0.5152 0.1718 0.2410 0.037 Uiso 1 1 calc R . .
H8B H 0.4513 0.2001 0.3282 0.037 Uiso 1 1 calc R . .
H8C H 0.5912 0.2056 0.3225 0.037 Uiso 1 1 calc R . .
C9 C 0.59828(12) 0.26097(6) 0.15691(10) 0.0249(3) Uani 1 1 d . . .
H9A H 0.6746 0.2608 0.1938 0.037 Uiso 1 1 calc R . .
H9B H 0.5911 0.2955 0.1184 0.037 Uiso 1 1 calc R . .
H9C H 0.5930 0.2281 0.1143 0.037 Uiso 1 1 calc R . .
C10 C 0.42613(11) 0.40414(5) 0.19457(9) 0.0206(2) Uani 1 1 d . . .
C11 C 0.29011(12) 0.39973(7) 0.19209(10) 0.0283(3) Uani 1 1 d . . .
H11A H 0.2663 0.3604 0.1817 0.042 Uiso 1 1 calc R . .
H11B H 0.2555 0.4230 0.1396 0.042 Uiso 1 1 calc R . .
H11C H 0.2623 0.4130 0.2533 0.042 Uiso 1 1 calc R . .
C12 C 0.46889(12) 0.38696(6) 0.09651(9) 0.0240(3) Uani 1 1 d . . .
H12A H 0.5552 0.3895 0.0981 0.036 Uiso 1 1 calc R . .
H12B H 0.4344 0.4122 0.0468 0.036 Uiso 1 1 calc R . .
H12C H 0.4444 0.3481 0.0820 0.036 Uiso 1 1 calc R . .
C13 C 0.45973(14) 0.46654(6) 0.20927(10) 0.0271(3) Uani 1 1 d . . .
H13A H 0.4182 0.4819 0.2630 0.041 Uiso 1 1 calc R . .
H13B H 0.4373 0.4878 0.1507 0.041 Uiso 1 1 calc R . .
H13C H 0.5451 0.4697 0.2234 0.041 Uiso 1 1 calc R . .
C14 C 0.50766(12) 0.36077(5) 0.55523(9) 0.0201(3) Uani 1 1 d . . .
C15 C 0.39560(12) 0.33310(6) 0.59065(10) 0.0258(3) Uani 1 1 d . . .
H15A H 0.3257 0.3509 0.5590 0.039 Uiso 1 1 calc R . .
H15B H 0.3941 0.3379 0.6604 0.039 Uiso 1 1 calc R . .
H15C H 0.3957 0.2928 0.5751 0.039 Uiso 1 1 calc R . .
C16 C 0.61673(12) 0.33184(6) 0.60387(9) 0.0239(3) Uani 1 1 d . . .
H16A H 0.6178 0.2921 0.5849 0.036 Uiso 1 1 calc R . .
H16B H 0.6136 0.3345 0.6738 0.036 Uiso 1 1 calc R . .
H16C H 0.6883 0.3505 0.5839 0.036 Uiso 1 1 calc R . .
C17 C 0.50585(12) 0.42339(6) 0.58268(9) 0.0246(3) Uani 1 1 d . . .
H17A H 0.5749 0.4423 0.5585 0.037 Uiso 1 1 calc R . .
H17B H 0.5077 0.4270 0.6528 0.037 Uiso 1 1 calc R . .
H17C H 0.4337 0.4409 0.5543 0.037 Uiso 1 1 calc R . .
C18 C 0.85758(11) 0.28315(5) 0.39471(9) 0.0194(2) Uani 1 1 d . . .
C19 C 1.01212(11) 0.21338(5) 0.38927(9) 0.0190(2) Uani 1 1 d . . .
C20 C 1.13711(11) 0.21121(6) 0.39216(9) 0.0209(3) Uani 1 1 d . . .
C21 C 1.19326(12) 0.16021(6) 0.37900(10) 0.0232(3) Uani 1 1 d . . .
H21 H 1.2771 0.1589 0.3831 0.028 Uiso 1 1 calc R . .
C22 C 1.12974(12) 0.11098(6) 0.35997(9) 0.0234(3) Uani 1 1 d . . .
H22 H 1.1693 0.0763 0.3504 0.028 Uiso 1 1 calc R . .
C23 C 1.00741(12) 0.11335(6) 0.35519(9) 0.0216(3) Uani 1 1 d . . .
H23 H 0.9635 0.0799 0.3413 0.026 Uiso 1 1 calc R . .
C24 C 0.94725(11) 0.16349(5) 0.37031(9) 0.0198(2) Uani 1 1 d . . .
C25 C 1.20668(12) 0.26436(6) 0.40955(11) 0.0265(3) Uani 1 1 d . . .
H25A H 1.2912 0.2555 0.4136 0.040 Uiso 1 1 calc R . .
H25B H 1.1852 0.2816 0.4700 0.040 Uiso 1 1 calc R . .
H25C H 1.1891 0.2907 0.3565 0.040 Uiso 1 1 calc R . .
C26 C 0.81490(12) 0.16303(6) 0.36867(11) 0.0251(3) Uani 1 1 d . . .
H26A H 0.7863 0.1242 0.3622 0.038 Uiso 1 1 calc R . .
H26B H 0.7827 0.1854 0.3141 0.038 Uiso 1 1 calc R . .
H26C H 0.7892 0.1792 0.4286 0.038 Uiso 1 1 calc R . .
C27 C 0.72194(11) 0.38073(5) 0.24560(9) 0.0197(2) Uani 1 1 d . . .
C28 C 0.85488(12) 0.40136(6) 0.10786(9) 0.0230(3) Uani 1 1 d . . .
C29 C 0.83494(12) 0.44539(6) 0.04212(10) 0.0256(3) Uani 1 1 d . . .
C30 C 0.90880(14) 0.44865(7) -0.03404(10) 0.0315(3) Uani 1 1 d . . .
H30 H 0.8970 0.4778 -0.0804 0.038 Uiso 1 1 calc R . .
C31 C 0.99890(14) 0.41018(7) -0.04310(11) 0.0351(4) Uani 1 1 d . . .
H31 H 1.0475 0.4127 -0.0960 0.042 Uiso 1 1 calc R . .
C32 C 1.01874(13) 0.36793(7) 0.02468(11) 0.0323(3) Uani 1 1 d . . .
H32 H 1.0819 0.3422 0.0182 0.039 Uiso 1 1 calc R . .
C33 C 0.94745(13) 0.36251(6) 0.10231(10) 0.0261(3) Uani 1 1 d . . .
C34 C 0.73726(14) 0.48715(6) 0.05295(11) 0.0312(3) Uani 1 1 d . . .
H34A H 0.7507 0.5204 0.0134 0.047 Uiso 1 1 calc R . .
H34B H 0.7357 0.4984 0.1205 0.047 Uiso 1 1 calc R . .
H34C H 0.6616 0.4699 0.0321 0.047 Uiso 1 1 calc R . .
C35 C 0.96861(14) 0.31791(7) 0.17772(11) 0.0327(3) Uani 1 1 d . . .
H35A H 1.0336 0.2935 0.1603 0.049 Uiso 1 1 calc R . .
H35B H 0.8969 0.2953 0.1823 0.049 Uiso 1 1 calc R . .
H35C H 0.9891 0.3358 0.2399 0.049 Uiso 1 1 calc R . .
C36 C 0.72216(11) 0.41649(5) 0.41819(9) 0.0198(2) Uani 1 1 d . . .
C37 C 0.83060(11) 0.50044(5) 0.49784(10) 0.0214(3) Uani 1 1 d . . .
C38 C 0.86782(12) 0.50198(6) 0.59529(10) 0.0240(3) Uani 1 1 d . . .
C39 C 0.92448(12) 0.55082(6) 0.62933(11) 0.0284(3) Uani 1 1 d . . .
H39 H 0.9508 0.5532 0.6952 0.034 Uiso 1 1 calc R . .
C40 C 0.94311(13) 0.59592(6) 0.56878(12) 0.0312(3) Uani 1 1 d . . .
H40 H 0.9817 0.6289 0.5934 0.037 Uiso 1 1 calc R . .
C41 C 0.90566(13) 0.59295(6) 0.47276(12) 0.0300(3) Uani 1 1 d . . .
H41 H 0.9187 0.6241 0.4320 0.036 Uiso 1 1 calc R . .
C42 C 0.84902(12) 0.54509(6) 0.43455(10) 0.0247(3) Uani 1 1 d . . .
C43 C 0.84753(14) 0.45287(7) 0.66046(11) 0.0318(3) Uani 1 1 d . . .
H43A H 0.8905 0.4590 0.7227 0.048 Uiso 1 1 calc R . .
H43B H 0.8758 0.4182 0.6313 0.048 Uiso 1 1 calc R . .
H43C H 0.7630 0.4494 0.6699 0.048 Uiso 1 1 calc R . .
C44 C 0.80972(14) 0.54090(7) 0.32981(11) 0.0323(3) Uani 1 1 d . . .
H44A H 0.8282 0.5762 0.2973 0.048 Uiso 1 1 calc R . .
H44B H 0.7244 0.5342 0.3233 0.048 Uiso 1 1 calc R . .
H44C H 0.8509 0.5096 0.3006 0.048 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
Fe C27 1.8221(13) . ?
Fe C36 1.8265(13) . ?
Fe N1 1.9555(11) . ?
Fe C3 2.0793(12) . ?
Fe C2 2.1140(12) . ?
Fe C5 2.1178(12) . ?
Fe C4 2.1304(12) . ?
Fe C1 2.1459(12) . ?
N1 C18 1.1640(18) . ?
N2 C18 1.2861(17) . ?
N2 C19 1.3895(16) . ?
N3 C27 1.1769(18) . ?
N3 C28 1.3974(17) . ?
N4 C36 1.1716(17) . ?
N4 C37 1.3964(16) . ?
C1 C5 1.4340(17) . ?
C1 C2 1.4609(17) . ?
C1 C6 1.5392(17) . ?
C2 C3 1.4330(17) . ?
C2 C10 1.5321(17) . ?
C3 C4 1.4262(17) . ?
C4 C5 1.4100(17) . ?
C4 C14 1.5175(17) . ?
C6 C9 1.5374(17) . ?
C6 C8 1.5382(18) . ?
C6 C7 1.5449(18) . ?
C10 C12 1.5336(17) . ?
C10 C13 1.5395(18) . ?
C10 C11 1.5459(18) . ?
C14 C17 1.5348(18) . ?
C14 C16 1.5366(18) . ?
C14 C15 1.5393(18) . ?
C19 C24 1.4106(18) . ?
C19 C20 1.4180(18) . ?
C20 C21 1.3850(19) . ?
C20 C25 1.4997(18) . ?
C21 C22 1.390(2) . ?
C22 C23 1.3873(19) . ?
C23 C24 1.3940(18) . ?
C24 C26 1.5011(18) . ?
C28 C29 1.399(2) . ?
C28 C33 1.403(2) . ?
C29 C30 1.395(2) . ?
C29 C34 1.501(2) . ?
C30 C31 1.382(2) . ?
C31 C32 1.387(2) . ?
C32 C33 1.396(2) . ?
C33 C35 1.501(2) . ?
C37 C38 1.399(2) . ?
C37 C42 1.4025(19) . ?
C38 C39 1.3944(19) . ?
C38 C43 1.504(2) . ?
C39 C40 1.387(2) . ?
C40 C41 1.382(2) . ?
C41 C42 1.395(2) . ?
C42 C44 1.504(2) . ?

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
C27 Fe C36 88.74(6) . . ?
C27 Fe N1 89.58(5) . . ?
C36 Fe N1 91.40(5) . . ?
C27 Fe C3 121.40(5) . . ?
C36 Fe C3 93.30(5) . . ?
N1 Fe C3 148.73(5) . . ?
C27 Fe C2 95.08(5) . . ?
C36 Fe C2 125.13(5) . . ?
N1 Fe C2 143.19(5) . . ?
C3 Fe C2 39.95(5) . . ?
C27 Fe C5 141.99(5) . . ?
C36 Fe C5 129.26(5) . . ?
N1 Fe C5 88.38(5) . . ?
C3 Fe C5 65.00(5) . . ?
C2 Fe C5 65.96(5) . . ?
C27 Fe C4 160.68(5) . . ?
C36 Fe C4 95.14(5) . . ?
N1 Fe C4 109.20(5) . . ?
C3 Fe C4 39.58(5) . . ?
C2 Fe C4 67.25(5) . . ?
C5 Fe C4 38.77(5) . . ?
C27 Fe C1 105.12(5) . . ?
C36 Fe C1 159.49(5) . . ?
N1 Fe C1 103.53(5) . . ?
C3 Fe C1 66.66(5) . . ?
C2 Fe C1 40.10(5) . . ?
C5 Fe C1 39.30(5) . . ?
C4 Fe C1 66.87(5) . . ?
C18 N1 Fe 162.92(11) . . ?
C18 N2 C19 129.12(12) . . ?
C27 N3 C28 168.29(13) . . ?
C36 N4 C37 170.48(14) . . ?
C5 C1 C2 105.44(10) . . ?
C5 C1 C6 121.49(11) . . ?
C2 C1 C6 132.84(11) . . ?
C5 C1 Fe 69.29(7) . . ?
C2 C1 Fe 68.77(7) . . ?
C6 C1 Fe 130.10(8) . . ?
C3 C2 C1 106.73(10) . . ?
C3 C2 C10 118.81(11) . . ?
C1 C2 C10 133.62(11) . . ?
C3 C2 Fe 68.72(7) . . ?
C1 C2 Fe 71.12(7) . . ?
C10 C2 Fe 132.41(9) . . ?
C4 C3 C2 110.59(11) . . ?
C4 C3 Fe 72.14(7) . . ?
C2 C3 Fe 71.33(7) . . ?
C5 C4 C3 105.35(11) . . ?
C5 C4 C14 126.38(11) . . ?
C3 C4 C14 127.97(11) . . ?
C5 C4 Fe 70.13(7) . . ?
C3 C4 Fe 68.28(7) . . ?
C14 C4 Fe 130.60(9) . . ?
C4 C5 C1 111.88(11) . . ?
C4 C5 Fe 71.10(7) . . ?
C1 C5 Fe 71.41(7) . . ?
C9 C6 C8 106.67(11) . . ?
C9 C6 C1 112.95(10) . . ?
C8 C6 C1 109.26(10) . . ?
C9 C6 C7 110.90(11) . . ?
C8 C6 C7 105.34(11) . . ?
C1 C6 C7 111.32(11) . . ?
C2 C10 C12 116.39(11) . . ?
C2 C10 C13 110.11(10) . . ?
C12 C10 C13 106.56(11) . . ?
C2 C10 C11 106.25(10) . . ?
C12 C10 C11 109.39(11) . . ?
C13 C10 C11 107.88(11) . . ?
C4 C14 C17 111.10(11) . . ?
C4 C14 C16 110.55(10) . . ?
C17 C14 C16 110.18(11) . . ?
C4 C14 C15 107.82(10) . . ?
C17 C14 C15 108.00(11) . . ?
C16 C14 C15 109.11(11) . . ?
N1 C18 N2 170.44(14) . . ?
N2 C19 C24 125.40(12) . . ?
N2 C19 C20 115.52(11) . . ?
C24 C19 C20 119.01(11) . . ?
C21 C20 C19 119.71(12) . . ?
C21 C20 C25 120.93(12) . . ?
C19 C20 C25 119.35(12) . . ?
C20 C21 C22 121.47(12) . . ?
C23 C22 C21 118.76(12) . . ?
C22 C23 C24 121.71(12) . . ?
C23 C24 C19 119.31(12) . . ?
C23 C24 C26 119.38(12) . . ?
C19 C24 C26 121.29(12) . . ?
N3 C27 Fe 174.42(12) . . ?
N3 C28 C29 119.01(13) . . ?
N3 C28 C33 117.89(12) . . ?
C29 C28 C33 123.10(13) . . ?
C30 C29 C28 117.35(14) . . ?
C30 C29 C34 121.46(14) . . ?
C28 C29 C34 121.18(12) . . ?
C31 C30 C29 121.02(15) . . ?
C30 C31 C32 120.36(14) . . ?
C31 C32 C33 121.14(15) . . ?
C32 C33 C28 116.97(14) . . ?
C32 C33 C35 122.17(14) . . ?
C28 C33 C35 120.86(13) . . ?
N4 C36 Fe 179.23(12) . . ?
N4 C37 C38 119.15(12) . . ?
N4 C37 C42 117.91(12) . . ?
C38 C37 C42 122.94(12) . . ?
C39 C38 C37 117.26(13) . . ?
C39 C38 C43 121.51(13) . . ?
C37 C38 C43 121.22(12) . . ?
C40 C39 C38 121.22(14) . . ?
C41 C40 C39 120.07(13) . . ?
C40 C41 C42 121.27(14) . . ?
C41 C42 C37 117.23(13) . . ?
C41 C42 C44 121.82(13) . . ?
C37 C42 C44 120.95(12) . . ?

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
C27 Fe N1 C18 27.5(4) . . . . ?
C36 Fe N1 C18 -61.2(4) . . . . ?
C3 Fe N1 C18 -159.9(3) . . . . ?
C2 Fe N1 C18 125.4(4) . . . . ?
C5 Fe N1 C18 169.5(4) . . . . ?
C4 Fe N1 C18 -157.2(4) . . . . ?
C1 Fe N1 C18 133.0(4) . . . . ?
C27 Fe C1 C5 163.39(7) . . . . ?
C36 Fe C1 C5 -65.52(17) . . . . ?
N1 Fe C1 C5 70.12(8) . . . . ?
C3 Fe C1 C5 -78.49(7) . . . . ?
C2 Fe C1 C5 -116.89(10) . . . . ?
C4 Fe C1 C5 -35.25(7) . . . . ?
C27 Fe C1 C2 -79.72(8) . . . . ?
C36 Fe C1 C2 51.37(17) . . . . ?
N1 Fe C1 C2 -173.00(7) . . . . ?
C3 Fe C1 C2 38.39(7) . . . . ?
C5 Fe C1 C2 116.89(10) . . . . ?
C4 Fe C1 C2 81.64(7) . . . . ?
C27 Fe C1 C6 49.08(12) . . . . ?
C36 Fe C1 C6 -179.83(13) . . . . ?
N1 Fe C1 C6 -44.19(12) . . . . ?
C3 Fe C1 C6 167.20(13) . . . . ?
C2 Fe C1 C6 128.80(14) . . . . ?
C5 Fe C1 C6 -114.31(14) . . . . ?
C4 Fe C1 C6 -149.56(13) . . . . ?
C5 C1 C2 C3 0.17(13) . . . . ?
C6 C1 C2 C3 174.61(12) . . . . ?
Fe C1 C2 C3 -59.78(8) . . . . ?
C5 C1 C2 C10 -168.86(13) . . . . ?
C6 C1 C2 C10 5.6(2) . . . . ?
Fe C1 C2 C10 131.20(14) . . . . ?
C5 C1 C2 Fe 59.94(8) . . . . ?
C6 C1 C2 Fe -125.61(13) . . . . ?
C27 Fe C2 C3 -135.11(8) . . . . ?
C36 Fe C2 C3 -43.07(9) . . . . ?
N1 Fe C2 C3 128.79(9) . . . . ?
C5 Fe C2 C3 79.16(8) . . . . ?
C4 Fe C2 C3 36.78(7) . . . . ?
C1 Fe C2 C3 117.37(10) . . . . ?
C27 Fe C2 C1 107.52(7) . . . . ?
C36 Fe C2 C1 -160.45(7) . . . . ?
N1 Fe C2 C1 11.41(11) . . . . ?
C3 Fe C2 C1 -117.37(10) . . . . ?
C5 Fe C2 C1 -38.21(7) . . . . ?
C4 Fe C2 C1 -80.59(7) . . . . ?
C27 Fe C2 C10 -24.94(12) . . . . ?
C36 Fe C2 C10 67.09(13) . . . . ?
N1 Fe C2 C10 -121.05(12) . . . . ?
C3 Fe C2 C10 110.16(14) . . . . ?
C5 Fe C2 C10 -170.68(13) . . . . ?
C4 Fe C2 C10 146.95(13) . . . . ?
C1 Fe C2 C10 -132.46(15) . . . . ?
C1 C2 C3 C4 -0.45(14) . . . . ?
C10 C2 C3 C4 170.49(11) . . . . ?
Fe C2 C3 C4 -61.79(9) . . . . ?
C1 C2 C3 Fe 61.33(8) . . . . ?
C10 C2 C3 Fe -127.72(11) . . . . ?
C27 Fe C3 C4 175.38(7) . . . . ?
C36 Fe C3 C4 -94.09(8) . . . . ?
N1 Fe C3 C4 4.07(13) . . . . ?
C2 Fe C3 C4 119.93(10) . . . . ?
C5 Fe C3 C4 38.17(7) . . . . ?
C1 Fe C3 C4 81.39(8) . . . . ?
C27 Fe C3 C2 55.45(9) . . . . ?
C36 Fe C3 C2 145.98(8) . . . . ?
N1 Fe C3 C2 -115.86(10) . . . . ?
C5 Fe C3 C2 -81.76(8) . . . . ?
C4 Fe C3 C2 -119.93(10) . . . . ?
C1 Fe C3 C2 -38.54(7) . . . . ?
C2 C3 C4 C5 0.55(14) . . . . ?
Fe C3 C4 C5 -60.74(8) . . . . ?
C2 C3 C4 C14 -173.42(12) . . . . ?
Fe C3 C4 C14 125.28(13) . . . . ?
C2 C3 C4 Fe 61.29(9) . . . . ?
C27 Fe C4 C5 104.57(16) . . . . ?
C36 Fe C4 C5 -154.50(8) . . . . ?
N1 Fe C4 C5 -61.21(8) . . . . ?
C3 Fe C4 C5 116.55(10) . . . . ?
C2 Fe C4 C5 79.43(8) . . . . ?
C1 Fe C4 C5 35.72(7) . . . . ?
C27 Fe C4 C3 -11.98(19) . . . . ?
C36 Fe C4 C3 88.95(8) . . . . ?
N1 Fe C4 C3 -177.77(7) . . . . ?
C2 Fe C4 C3 -37.12(7) . . . . ?
C5 Fe C4 C3 -116.55(10) . . . . ?
C1 Fe C4 C3 -80.83(8) . . . . ?
C27 Fe C4 C14 -134.04(16) . . . . ?
C36 Fe C4 C14 -33.10(12) . . . . ?
N1 Fe C4 C14 60.18(12) . . . . ?
C3 Fe C4 C14 -122.06(14) . . . . ?
C2 Fe C4 C14 -159.17(13) . . . . ?
C5 Fe C4 C14 121.39(15) . . . . ?
C1 Fe C4 C14 157.11(13) . . . . ?
C3 C4 C5 C1 -0.45(14) . . . . ?
C14 C4 C5 C1 173.66(11) . . . . ?
Fe C4 C5 C1 -59.96(9) . . . . ?
C3 C4 C5 Fe 59.51(8) . . . . ?
C14 C4 C5 Fe -126.38(12) . . . . ?
C2 C1 C5 C4 0.18(14) . . . . ?
C6 C1 C5 C4 -175.05(11) . . . . ?
Fe C1 C5 C4 59.78(9) . . . . ?
C2 C1 C5 Fe -59.60(8) . . . . ?
C6 C1 C5 Fe 125.17(11) . . . . ?
C27 Fe C5 C4 -148.66(9) . . . . ?
C36 Fe C5 C4 33.63(10) . . . . ?
N1 Fe C5 C4 124.10(8) . . . . ?
C3 Fe C5 C4 -38.97(7) . . . . ?
C2 Fe C5 C4 -83.07(8) . . . . ?
C1 Fe C5 C4 -122.05(10) . . . . ?
C27 Fe C5 C1 -26.61(12) . . . . ?
C36 Fe C5 C1 155.68(8) . . . . ?
N1 Fe C5 C1 -113.84(7) . . . . ?
C3 Fe C5 C1 83.08(8) . . . . ?
C2 Fe C5 C1 38.99(7) . . . . ?
C4 Fe C5 C1 122.05(10) . . . . ?
C5 C1 C6 C9 -116.49(13) . . . . ?
C2 C1 C6 C9 69.79(17) . . . . ?
Fe C1 C6 C9 -28.00(16) . . . . ?
C5 C1 C6 C8 2.06(16) . . . . ?
C2 C1 C6 C8 -171.66(12) . . . . ?
Fe C1 C6 C8 90.55(13) . . . . ?
C5 C1 C6 C7 117.98(13) . . . . ?
C2 C1 C6 C7 -55.74(17) . . . . ?
Fe C1 C6 C7 -153.52(10) . . . . ?
C3 C2 C10 C12 154.75(12) . . . . ?
C1 C2 C10 C12 -37.26(19) . . . . ?
Fe C2 C10 C12 68.11(16) . . . . ?
C3 C2 C10 C13 33.38(15) . . . . ?
C1 C2 C10 C13 -158.63(13) . . . . ?
Fe C2 C10 C13 -53.26(15) . . . . ?
C3 C2 C10 C11 -83.19(14) . . . . ?
C1 C2 C10 C11 84.79(16) . . . . ?
Fe C2 C10 C11 -169.83(10) . . . . ?
C5 C4 C14 C17 173.26(12) . . . . ?
C3 C4 C14 C17 -13.96(18) . . . . ?
Fe C4 C14 C17 78.93(14) . . . . ?
C5 C4 C14 C16 50.60(17) . . . . ?
C3 C4 C14 C16 -136.62(13) . . . . ?
Fe C4 C14 C16 -43.72(15) . . . . ?
C5 C4 C14 C15 -68.59(16) . . . . ?
C3 C4 C14 C15 104.19(14) . . . . ?
Fe C4 C14 C15 -162.91(10) . . . . ?
Fe N1 C18 N2 54.7(11) . . . . ?
C19 N2 C18 N1 -177.6(8) . . . . ?
C18 N2 C19 C24 -18.9(2) . . . . ?
C18 N2 C19 C20 164.24(13) . . . . ?
N2 C19 C20 C21 175.35(12) . . . . ?
C24 C19 C20 C21 -1.74(18) . . . . ?
N2 C19 C20 C25 -4.60(17) . . . . ?
C24 C19 C20 C25 178.31(12) . . . . ?
C19 C20 C21 C22 2.0(2) . . . . ?
C25 C20 C21 C22 -178.05(12) . . . . ?
C20 C21 C22 C23 -0.7(2) . . . . ?
C21 C22 C23 C24 -0.9(2) . . . . ?
C22 C23 C24 C19 1.16(19) . . . . ?
C22 C23 C24 C26 -177.24(12) . . . . ?
N2 C19 C24 C23 -176.59(12) . . . . ?
C20 C19 C24 C23 0.20(18) . . . . ?
N2 C19 C24 C26 1.8(2) . . . . ?
C20 C19 C24 C26 178.56(12) . . . . ?
C28 N3 C27 Fe 104.9(12) . . . . ?
C36 Fe C27 N3 22.5(12) . . . . ?
N1 Fe C27 N3 -68.9(12) . . . . ?
C3 Fe C27 N3 115.6(12) . . . . ?
C2 Fe C27 N3 147.7(12) . . . . ?
C5 Fe C27 N3 -155.7(12) . . . . ?
C4 Fe C27 N3 124.5(12) . . . . ?
C1 Fe C27 N3 -172.8(12) . . . . ?
C27 N3 C28 C29 152.0(6) . . . . ?
C27 N3 C28 C33 -28.2(7) . . . . ?
N3 C28 C29 C30 -177.66(12) . . . . ?
C33 C28 C29 C30 2.6(2) . . . . ?
N3 C28 C29 C34 1.90(19) . . . . ?
C33 C28 C29 C34 -177.85(13) . . . . ?
C28 C29 C30 C31 -0.8(2) . . . . ?
C34 C29 C30 C31 179.65(13) . . . . ?
C29 C30 C31 C32 -1.0(2) . . . . ?
C30 C31 C32 C33 1.2(2) . . . . ?
C31 C32 C33 C28 0.5(2) . . . . ?
C31 C32 C33 C35 -178.71(14) . . . . ?
N3 C28 C33 C32 177.81(12) . . . . ?
C29 C28 C33 C32 -2.4(2) . . . . ?
N3 C28 C33 C35 -2.97(19) . . . . ?
C29 C28 C33 C35 176.78(13) . . . . ?
C37 N4 C36 Fe 44(10) . . . . ?
C27 Fe C36 N4 0(10) . . . . ?
N1 Fe C36 N4 90(10) . . . . ?
C3 Fe C36 N4 -121(10) . . . . ?
C2 Fe C36 N4 -95(10) . . . . ?
C5 Fe C36 N4 179(100) . . . . ?
C4 Fe C36 N4 -161(74) . . . . ?
C1 Fe C36 N4 -133(10) . . . . ?
C36 N4 C37 C38 169.4(7) . . . . ?
C36 N4 C37 C42 -11.3(8) . . . . ?
N4 C37 C38 C39 179.94(12) . . . . ?
C42 C37 C38 C39 0.7(2) . . . . ?
N4 C37 C38 C43 0.0(2) . . . . ?
C42 C37 C38 C43 -179.28(13) . . . . ?
C37 C38 C39 C40 -0.1(2) . . . . ?
C43 C38 C39 C40 179.87(13) . . . . ?
C38 C39 C40 C41 -0.2(2) . . . . ?
C39 C40 C41 C42 -0.1(2) . . . . ?
C40 C41 C42 C37 0.7(2) . . . . ?
C40 C41 C42 C44 -178.90(13) . . . . ?
N4 C37 C42 C41 179.76(12) . . . . ?
C38 C37 C42 C41 -1.0(2) . . . . ?
N4 C37 C42 C44 -0.66(19) . . . . ?
C38 C37 C42 C44 178.62(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.038
####################################################################### 
# 
# 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_c07274
_database_code_depnum_ccdc_archive 'CCDC 1531262'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H44 Fe I O P'
_chemical_formula_sum            'C35 H44 Fe I O P'
_chemical_formula_weight         694.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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                   9.8125(8)
_cell_length_b                   11.9887(10)
_cell_length_c                   14.0481(12)
_cell_angle_alpha                95.729(4)
_cell_angle_beta                 90.970(4)
_cell_angle_gamma                97.250(3)
_cell_volume                     1630.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      66.55

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    11.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2709
_exptl_absorpt_correction_T_max  0.5903
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            14579
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         66.55
_reflns_number_total             5451
_reflns_number_gt                5294
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0295P)²+0.9650P] 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         5451
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I I 0.982363(13) 0.656876(12) 0.275257(10) 0.02414(6) Uani 1 1 d . . .
Fe Fe 0.74129(3) 0.73031(3) 0.29038(2) 0.01895(9) Uani 1 1 d . . .
P P 0.61209(5) 0.46355(4) 0.25420(4) 0.01872(12) Uani 1 1 d . . .
O O 0.61251(15) 0.58762(13) 0.28747(12) 0.0222(3) Uani 1 1 d . . .
C1 C 0.6162(2) 0.87421(18) 0.24740(17) 0.0212(5) Uani 1 1 d . . .
C2 C 0.7619(2) 0.91510(18) 0.24284(17) 0.0210(5) Uani 1 1 d . . .
C3 C 0.8195(2) 0.91708(18) 0.33661(17) 0.0208(5) Uani 1 1 d . . .
H3 H 0.9131 0.9419 0.3543 0.025 Uiso 1 1 calc R . .
C4 C 0.7180(2) 0.87683(18) 0.40032(17) 0.0206(4) Uani 1 1 d . . .
C5 C 0.5942(2) 0.85279(18) 0.34491(17) 0.0208(5) Uani 1 1 d . . .
H5 H 0.5077 0.8260 0.3691 0.025 Uiso 1 1 calc R . .
C6 C 0.4923(2) 0.8666(2) 0.17766(18) 0.0249(5) Uani 1 1 d . . .
C7 C 0.3698(2) 0.7875(2) 0.2113(2) 0.0308(5) Uani 1 1 d . . .
H7A H 0.3968 0.7121 0.2149 0.046 Uiso 1 1 calc R . .
H7B H 0.2921 0.7825 0.1656 0.046 Uiso 1 1 calc R . .
H7C H 0.3428 0.8178 0.2746 0.046 Uiso 1 1 calc R . .
C8 C 0.5157(3) 0.8210(2) 0.07392(19) 0.0313(5) Uani 1 1 d . . .
H8A H 0.5835 0.8741 0.0456 0.047 Uiso 1 1 calc R . .
H8B H 0.4288 0.8124 0.0369 0.047 Uiso 1 1 calc R . .
H8C H 0.5495 0.7475 0.0731 0.047 Uiso 1 1 calc R . .
C9 C 0.4457(3) 0.9851(2) 0.1781(2) 0.0308(5) Uani 1 1 d . . .
H9A H 0.4272 1.0138 0.2438 0.046 Uiso 1 1 calc R . .
H9B H 0.3618 0.9799 0.1381 0.046 Uiso 1 1 calc R . .
H9C H 0.5183 1.0367 0.1526 0.046 Uiso 1 1 calc R . .
C10 C 0.8526(2) 0.9520(2) 0.15939(18) 0.0250(5) Uani 1 1 d . . .
C11 C 0.8661(2) 0.8537(2) 0.08172(18) 0.0269(5) Uani 1 1 d . . .
H11A H 0.9178 0.8828 0.0284 0.040 Uiso 1 1 calc R . .
H11B H 0.7744 0.8187 0.0584 0.040 Uiso 1 1 calc R . .
H11C H 0.9147 0.7972 0.1090 0.040 Uiso 1 1 calc R . .
C12 C 0.7977(3) 1.0502(2) 0.1138(2) 0.0328(6) Uani 1 1 d . . .
H12A H 0.7892 1.1120 0.1636 0.049 Uiso 1 1 calc R . .
H12B H 0.7075 1.0236 0.0831 0.049 Uiso 1 1 calc R . .
H12C H 0.8617 1.0772 0.0658 0.049 Uiso 1 1 calc R . .
C13 C 0.9996(3) 0.9954(2) 0.19741(19) 0.0331(6) Uani 1 1 d . . .
H13A H 1.0565 1.0188 0.1444 0.050 Uiso 1 1 calc R . .
H13B H 1.0386 0.9349 0.2264 0.050 Uiso 1 1 calc R . .
H13C H 0.9975 1.0600 0.2457 0.050 Uiso 1 1 calc R . .
C14 C 0.7361(2) 0.86969(19) 0.50721(17) 0.0236(5) Uani 1 1 d . . .
C15 C 0.6222(3) 0.7858(3) 0.5427(2) 0.0379(6) Uani 1 1 d . . .
H15A H 0.5337 0.8148 0.5370 0.057 Uiso 1 1 calc R . .
H15B H 0.6415 0.7761 0.6098 0.057 Uiso 1 1 calc R . .
H15C H 0.6186 0.7128 0.5039 0.057 Uiso 1 1 calc R . .
C16 C 0.8747(3) 0.8314(2) 0.53057(18) 0.0294(5) Uani 1 1 d . . .
H16A H 0.8787 0.7556 0.4983 0.044 Uiso 1 1 calc R . .
H16B H 0.8852 0.8298 0.5999 0.044 Uiso 1 1 calc R . .
H16C H 0.9490 0.8843 0.5084 0.044 Uiso 1 1 calc R . .
C17 C 0.7320(3) 0.9875(2) 0.5615(2) 0.0366(6) Uani 1 1 d . . .
H17A H 0.8049 1.0413 0.5391 0.055 Uiso 1 1 calc R . .
H17B H 0.7460 0.9833 0.6303 0.055 Uiso 1 1 calc R . .
H17C H 0.6425 1.0126 0.5498 0.055 Uiso 1 1 calc R . .
C18 C 0.6986(2) 0.44179(18) 0.14317(17) 0.0209(5) Uani 1 1 d . . .
C19 C 0.8059(2) 0.3772(2) 0.13127(18) 0.0262(5) Uani 1 1 d . . .
H19 H 0.8345 0.3385 0.1824 0.031 Uiso 1 1 calc R . .
C20 C 0.8717(3) 0.3690(2) 0.0444(2) 0.0322(6) Uani 1 1 d . . .
H20 H 0.9442 0.3237 0.0359 0.039 Uiso 1 1 calc R . .
C21 C 0.8320(3) 0.4265(2) -0.02939(19) 0.0316(6) Uani 1 1 d . . .
H21 H 0.8776 0.4213 -0.0885 0.038 Uiso 1 1 calc R . .
C22 C 0.7257(3) 0.4918(2) -0.0176(2) 0.0343(6) Uani 1 1 d . . .
H22 H 0.6990 0.5316 -0.0685 0.041 Uiso 1 1 calc R . .
C23 C 0.6582(3) 0.4993(2) 0.06804(19) 0.0292(5) Uani 1 1 d . . .
H23 H 0.5845 0.5436 0.0757 0.035 Uiso 1 1 calc R . .
C24 C 0.6882(2) 0.38969(19) 0.34212(17) 0.0210(5) Uani 1 1 d . . .
C25 C 0.6821(2) 0.27206(19) 0.33012(17) 0.0232(5) Uani 1 1 d . . .
H25 H 0.6363 0.2302 0.2753 0.028 Uiso 1 1 calc R . .
C26 C 0.7430(2) 0.2163(2) 0.39834(18) 0.0267(5) Uani 1 1 d . . .
H26 H 0.7401 0.1364 0.3899 0.032 Uiso 1 1 calc R . .
C27 C 0.8079(3) 0.2780(2) 0.47861(19) 0.0294(5) Uani 1 1 d . . .
H27 H 0.8487 0.2399 0.5257 0.035 Uiso 1 1 calc R . .
C28 C 0.8140(3) 0.3950(2) 0.4912(2) 0.0322(6) Uani 1 1 d . . .
H28 H 0.8590 0.4365 0.5465 0.039 Uiso 1 1 calc R . .
C29 C 0.7543(3) 0.4512(2) 0.42268(19) 0.0276(5) Uani 1 1 d . . .
H29 H 0.7586 0.5312 0.4309 0.033 Uiso 1 1 calc R . .
C30 C 0.4369(2) 0.39861(18) 0.23362(17) 0.0202(4) Uani 1 1 d . . .
C31 C 0.4063(2) 0.2971(2) 0.17565(18) 0.0243(5) Uani 1 1 d . . .
H31 H 0.4776 0.2637 0.1433 0.029 Uiso 1 1 calc R . .
C32 C 0.2714(2) 0.2446(2) 0.16499(18) 0.0265(5) Uani 1 1 d . . .
H32 H 0.2505 0.1744 0.1266 0.032 Uiso 1 1 calc R . .
C33 C 0.1677(2) 0.2955(2) 0.21086(19) 0.0269(5) Uani 1 1 d . . .
H33 H 0.0755 0.2600 0.2033 0.032 Uiso 1 1 calc R . .
C34 C 0.1969(2) 0.3976(2) 0.26772(19) 0.0282(5) Uani 1 1 d . . .
H34 H 0.1248 0.4321 0.2981 0.034 Uiso 1 1 calc R . .
C35 C 0.3323(2) 0.4494(2) 0.28007(18) 0.0242(5) Uani 1 1 d . . .
H35 H 0.3532 0.5187 0.3197 0.029 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
I Fe 2.6309(4) . ?
Fe O 1.9908(15) . ?
Fe C4 2.257(2) . ?
Fe C5 2.275(2) . ?
Fe C3 2.299(2) . ?
Fe C1 2.359(2) . ?
Fe C2 2.363(2) . ?
P O 1.5135(16) . ?
P C24 1.795(2) . ?
P C18 1.800(2) . ?
P C30 1.802(2) . ?
C1 C5 1.434(3) . ?
C1 C2 1.456(3) . ?
C1 C6 1.536(3) . ?
C2 C3 1.421(4) . ?
C2 C10 1.549(3) . ?
C3 C4 1.422(3) . ?
C4 C5 1.414(3) . ?
C4 C14 1.521(3) . ?
C6 C8 1.536(4) . ?
C6 C7 1.545(3) . ?
C6 C9 1.546(3) . ?
C10 C13 1.539(3) . ?
C10 C12 1.544(3) . ?
C10 C11 1.544(3) . ?
C14 C16 1.530(3) . ?
C14 C15 1.530(3) . ?
C14 C17 1.542(3) . ?
C18 C19 1.387(3) . ?
C18 C23 1.395(3) . ?
C19 C20 1.391(4) . ?
C20 C21 1.378(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.384(4) . ?
C24 C29 1.390(4) . ?
C24 C25 1.397(3) . ?
C25 C26 1.390(3) . ?
C26 C27 1.384(4) . ?
C27 C28 1.390(4) . ?
C28 C29 1.391(4) . ?
C30 C31 1.391(3) . ?
C30 C35 1.397(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.387(4) . ?
C33 C34 1.388(4) . ?
C34 C35 1.394(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O Fe C4 119.96(7) . . ?
O Fe C5 98.18(7) . . ?
C4 Fe C5 36.35(8) . . ?
O Fe C3 155.66(7) . . ?
C4 Fe C3 36.36(8) . . ?
C5 Fe C3 59.13(8) . . ?
O Fe C1 108.31(7) . . ?
C4 Fe C1 61.13(8) . . ?
C5 Fe C1 35.99(8) . . ?
C3 Fe C1 59.48(8) . . ?
O Fe C2 142.67(8) . . ?
C4 Fe C2 60.81(8) . . ?
C5 Fe C2 59.53(8) . . ?
C3 Fe C2 35.47(9) . . ?
C1 Fe C2 35.93(8) . . ?
O Fe I 102.65(5) . . ?
C4 Fe I 118.74(6) . . ?
C5 Fe I 154.60(6) . . ?
C3 Fe I 97.56(6) . . ?
C1 Fe I 142.78(6) . . ?
C2 Fe I 108.32(6) . . ?
O P C24 112.16(11) . . ?
O P C18 112.33(10) . . ?
C24 P C18 108.88(11) . . ?
O P C30 108.92(10) . . ?
C24 P C30 107.29(10) . . ?
C18 P C30 107.00(11) . . ?
P O Fe 137.88(10) . . ?
C5 C1 C2 105.7(2) . . ?
C5 C1 C6 119.54(19) . . ?
C2 C1 C6 134.2(2) . . ?
C5 C1 Fe 68.81(12) . . ?
C2 C1 Fe 72.18(12) . . ?
C6 C1 Fe 129.56(15) . . ?
C3 C2 C1 106.9(2) . . ?
C3 C2 C10 120.8(2) . . ?
C1 C2 C10 132.3(2) . . ?
C3 C2 Fe 69.80(12) . . ?
C1 C2 Fe 71.90(12) . . ?
C10 C2 Fe 122.84(15) . . ?
C2 C3 C4 110.8(2) . . ?
C2 C3 Fe 74.72(13) . . ?
C4 C3 Fe 70.24(12) . . ?
C5 C4 C3 105.5(2) . . ?
C5 C4 C14 127.1(2) . . ?
C3 C4 C14 127.3(2) . . ?
C5 C4 Fe 72.50(13) . . ?
C3 C4 Fe 73.40(13) . . ?
C14 C4 Fe 122.35(15) . . ?
C4 C5 C1 111.18(19) . . ?
C4 C5 Fe 71.15(12) . . ?
C1 C5 Fe 75.21(13) . . ?
C8 C6 C1 115.76(19) . . ?
C8 C6 C7 105.7(2) . . ?
C1 C6 C7 110.39(19) . . ?
C8 C6 C9 108.8(2) . . ?
C1 C6 C9 108.8(2) . . ?
C7 C6 C9 106.9(2) . . ?
C13 C10 C12 107.0(2) . . ?
C13 C10 C11 106.0(2) . . ?
C12 C10 C11 110.0(2) . . ?
C13 C10 C2 109.8(2) . . ?
C12 C10 C2 110.95(19) . . ?
C11 C10 C2 112.89(19) . . ?
C4 C14 C16 111.01(19) . . ?
C4 C14 C15 110.8(2) . . ?
C16 C14 C15 108.3(2) . . ?
C4 C14 C17 109.4(2) . . ?
C16 C14 C17 107.9(2) . . ?
C15 C14 C17 109.3(2) . . ?
C19 C18 C23 119.7(2) . . ?
C19 C18 P 123.54(18) . . ?
C23 C18 P 116.67(18) . . ?
C18 C19 C20 120.0(2) . . ?
C21 C20 C19 120.1(2) . . ?
C20 C21 C22 120.1(2) . . ?
C21 C22 C23 120.3(2) . . ?
C22 C23 C18 119.8(2) . . ?
C29 C24 C25 120.1(2) . . ?
C29 C24 P 119.07(18) . . ?
C25 C24 P 120.80(18) . . ?
C26 C25 C24 120.1(2) . . ?
C27 C26 C25 119.5(2) . . ?
C26 C27 C28 120.7(2) . . ?
C27 C28 C29 120.0(2) . . ?
C24 C29 C28 119.6(2) . . ?
C31 C30 C35 120.3(2) . . ?
C31 C30 P 120.75(17) . . ?
C35 C30 P 118.87(18) . . ?
C32 C31 C30 120.1(2) . . ?
C33 C32 C31 119.5(2) . . ?
C32 C33 C34 120.9(2) . . ?
C33 C34 C35 119.8(2) . . ?
C34 C35 C30 119.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 P O Fe 84.17(16) . . . . ?
C18 P O Fe -38.86(19) . . . . ?
C30 P O Fe -157.22(14) . . . . ?
C4 Fe O P -155.11(14) . . . . ?
C5 Fe O P 173.79(15) . . . . ?
C3 Fe O P -166.26(16) . . . . ?
C1 Fe O P 138.23(15) . . . . ?
C2 Fe O P 124.81(15) . . . . ?
I Fe O P -20.82(16) . . . . ?
O Fe C1 C5 78.43(14) . . . . ?
C4 Fe C1 C5 -36.29(13) . . . . ?
C3 Fe C1 C5 -78.35(14) . . . . ?
C2 Fe C1 C5 -115.4(2) . . . . ?
I Fe C1 C5 -136.78(12) . . . . ?
O Fe C1 C2 -166.12(13) . . . . ?
C4 Fe C1 C2 79.15(14) . . . . ?
C5 Fe C1 C2 115.4(2) . . . . ?
C3 Fe C1 C2 37.10(13) . . . . ?
I Fe C1 C2 -21.34(19) . . . . ?
O Fe C1 C6 -33.0(2) . . . . ?
C4 Fe C1 C6 -147.7(2) . . . . ?
C5 Fe C1 C6 -111.4(2) . . . . ?
C3 Fe C1 C6 170.2(2) . . . . ?
C2 Fe C1 C6 133.1(3) . . . . ?
I Fe C1 C6 111.77(18) . . . . ?
C5 C1 C2 C3 -0.4(2) . . . . ?
C6 C1 C2 C3 170.3(2) . . . . ?
Fe C1 C2 C3 -61.41(15) . . . . ?
C5 C1 C2 C10 179.3(2) . . . . ?
C6 C1 C2 C10 -10.0(4) . . . . ?
Fe C1 C2 C10 118.3(2) . . . . ?
C5 C1 C2 Fe 61.00(14) . . . . ?
C6 C1 C2 Fe -128.3(3) . . . . ?
O Fe C2 C3 138.50(14) . . . . ?
C4 Fe C2 C3 36.32(13) . . . . ?
C5 Fe C2 C3 78.45(14) . . . . ?
C1 Fe C2 C3 116.45(19) . . . . ?
I Fe C2 C3 -76.96(13) . . . . ?
O Fe C2 C1 22.1(2) . . . . ?
C4 Fe C2 C1 -80.12(14) . . . . ?
C5 Fe C2 C1 -38.00(13) . . . . ?
C3 Fe C2 C1 -116.45(19) . . . . ?
I Fe C2 C1 166.59(12) . . . . ?
O Fe C2 C10 -107.12(19) . . . . ?
C4 Fe C2 C10 150.7(2) . . . . ?
C5 Fe C2 C10 -167.2(2) . . . . ?
C3 Fe C2 C10 114.4(2) . . . . ?
C1 Fe C2 C10 -129.2(3) . . . . ?
I Fe C2 C10 37.4(2) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C10 C2 C3 C4 -178.37(19) . . . . ?
Fe C2 C3 C4 -61.41(16) . . . . ?
C1 C2 C3 Fe 62.78(15) . . . . ?
C10 C2 C3 Fe -117.0(2) . . . . ?
O Fe C3 C2 -102.8(2) . . . . ?
C4 Fe C3 C2 -119.3(2) . . . . ?
C5 Fe C3 C2 -79.68(14) . . . . ?
C1 Fe C3 C2 -37.58(13) . . . . ?
I Fe C3 C2 111.10(12) . . . . ?
O Fe C3 C4 16.4(3) . . . . ?
C5 Fe C3 C4 39.59(13) . . . . ?
C1 Fe C3 C4 81.69(14) . . . . ?
C2 Fe C3 C4 119.3(2) . . . . ?
I Fe C3 C4 -129.64(13) . . . . ?
C2 C3 C4 C5 -1.8(2) . . . . ?
Fe C3 C4 C5 -65.92(15) . . . . ?
C2 C3 C4 C14 -177.5(2) . . . . ?
Fe C3 C4 C14 118.3(2) . . . . ?
C2 C3 C4 Fe 64.17(16) . . . . ?
O Fe C4 C5 -59.60(14) . . . . ?
C3 Fe C4 C5 112.67(19) . . . . ?
C1 Fe C4 C5 35.93(12) . . . . ?
C2 Fe C4 C5 77.23(14) . . . . ?
I Fe C4 C5 173.21(10) . . . . ?
O Fe C4 C3 -172.27(12) . . . . ?
C5 Fe C4 C3 -112.67(19) . . . . ?
C1 Fe C4 C3 -76.75(14) . . . . ?
C2 Fe C4 C3 -35.44(14) . . . . ?
I Fe C4 C3 60.54(14) . . . . ?
O Fe C4 C14 63.7(2) . . . . ?
C5 Fe C4 C14 123.3(2) . . . . ?
C3 Fe C4 C14 -124.0(2) . . . . ?
C1 Fe C4 C14 159.2(2) . . . . ?
C2 Fe C4 C14 -159.5(2) . . . . ?
I Fe C4 C14 -63.51(18) . . . . ?
C3 C4 C5 C1 1.5(2) . . . . ?
C14 C4 C5 C1 177.2(2) . . . . ?
Fe C4 C5 C1 -65.06(16) . . . . ?
C3 C4 C5 Fe 66.55(15) . . . . ?
C14 C4 C5 Fe -117.7(2) . . . . ?
C2 C1 C5 C4 -0.7(2) . . . . ?
C6 C1 C5 C4 -173.01(19) . . . . ?
Fe C1 C5 C4 62.57(15) . . . . ?
C2 C1 C5 Fe -63.25(15) . . . . ?
C6 C1 C5 Fe 124.43(19) . . . . ?
O Fe C5 C4 130.98(13) . . . . ?
C3 Fe C5 C4 -39.59(13) . . . . ?
C1 Fe C5 C4 -119.01(19) . . . . ?
C2 Fe C5 C4 -81.08(14) . . . . ?
I Fe C5 C4 -14.0(2) . . . . ?
O Fe C5 C1 -110.01(13) . . . . ?
C4 Fe C5 C1 119.01(19) . . . . ?
C3 Fe C5 C1 79.42(14) . . . . ?
C2 Fe C5 C1 37.93(13) . . . . ?
I Fe C5 C1 105.03(17) . . . . ?
C5 C1 C6 C8 -145.1(2) . . . . ?
C2 C1 C6 C8 45.3(3) . . . . ?
Fe C1 C6 C8 -59.1(3) . . . . ?
C5 C1 C6 C7 -25.0(3) . . . . ?
C2 C1 C6 C7 165.3(2) . . . . ?
Fe C1 C6 C7 60.9(3) . . . . ?
C5 C1 C6 C9 92.0(2) . . . . ?
C2 C1 C6 C9 -77.6(3) . . . . ?
Fe C1 C6 C9 177.97(16) . . . . ?
C3 C2 C10 C13 -4.0(3) . . . . ?
C1 C2 C10 C13 176.3(2) . . . . ?
Fe C2 C10 C13 -88.7(2) . . . . ?
C3 C2 C10 C12 -122.1(2) . . . . ?
C1 C2 C10 C12 58.2(3) . . . . ?
Fe C2 C10 C12 153.25(17) . . . . ?
C3 C2 C10 C11 113.9(2) . . . . ?
C1 C2 C10 C11 -65.7(3) . . . . ?
Fe C2 C10 C11 29.3(3) . . . . ?
C5 C4 C14 C16 145.7(2) . . . . ?
C3 C4 C14 C16 -39.5(3) . . . . ?
Fe C4 C14 C16 53.8(2) . . . . ?
C5 C4 C14 C15 25.2(3) . . . . ?
C3 C4 C14 C15 -160.0(2) . . . . ?
Fe C4 C14 C15 -66.7(2) . . . . ?
C5 C4 C14 C17 -95.4(3) . . . . ?
C3 C4 C14 C17 79.5(3) . . . . ?
Fe C4 C14 C17 172.75(16) . . . . ?
O P C18 C19 125.1(2) . . . . ?
C24 P C18 C19 0.2(2) . . . . ?
C30 P C18 C19 -115.4(2) . . . . ?
O P C18 C23 -51.2(2) . . . . ?
C24 P C18 C23 -176.07(18) . . . . ?
C30 P C18 C23 68.3(2) . . . . ?
C23 C18 C19 C20 -0.7(4) . . . . ?
P C18 C19 C20 -176.89(19) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C18 0.7(4) . . . . ?
C19 C18 C23 C22 -0.2(4) . . . . ?
P C18 C23 C22 176.3(2) . . . . ?
O P C24 C29 -8.4(2) . . . . ?
C18 P C24 C29 116.60(19) . . . . ?
C30 P C24 C29 -127.93(19) . . . . ?
O P C24 C25 171.87(17) . . . . ?
C18 P C24 C25 -63.2(2) . . . . ?
C30 P C24 C25 52.3(2) . . . . ?
C29 C24 C25 C26 -0.5(3) . . . . ?
P C24 C25 C26 179.26(18) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C25 C26 C27 C28 -0.7(4) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C25 C24 C29 C28 0.0(4) . . . . ?
P C24 C29 C28 -179.82(19) . . . . ?
C27 C28 C29 C24 0.2(4) . . . . ?
O P C30 C31 159.70(18) . . . . ?
C24 P C30 C31 -78.7(2) . . . . ?
C18 P C30 C31 38.0(2) . . . . ?
O P C30 C35 -22.9(2) . . . . ?
C24 P C30 C35 98.69(19) . . . . ?
C18 P C30 C35 -144.59(18) . . . . ?
C35 C30 C31 C32 -1.2(3) . . . . ?
P C30 C31 C32 176.17(18) . . . . ?
C30 C31 C32 C33 1.4(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C33 C34 C35 C30 1.0(4) . . . . ?
C31 C30 C35 C34 -0.1(3) . . . . ?
P C30 C35 C34 -177.46(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        66.55
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_mr38
_database_code_depnum_ccdc_archive 'CCDC 1531260'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H29 Fe N O3'
_chemical_formula_weight         387.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'

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

_cell_length_a                   15.0303(3)
_cell_length_b                   10.4122(2)
_cell_length_c                   12.7073(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1988.67(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15041
_cell_measurement_theta_min      4.2460
_cell_measurement_theta_max      75.4450

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    6.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.11119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33186
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.25
_diffrn_reflns_theta_max         75.63
_reflns_number_total             3888
_reflns_number_gt                3717
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0424P)²+0.9819P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(4)
_refine_ls_number_reflns         3888
_refine_ls_number_parameters     235
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Fe Fe 0.53970(2) 0.35559(3) 0.52887(3) 0.01753(9) Uani 1 1 d . . .
N N 0.59426(17) 0.3845(2) 0.6662(2) 0.0345(5) Uani 1 1 d . . .
O1 O 0.66071(17) 0.4038(3) 0.83301(19) 0.0540(6) Uani 1 1 d . . .
O2 O 0.42657(17) 0.14931(18) 0.6108(2) 0.0435(6) Uani 1 1 d . . .
O3 O 0.39372(11) 0.53533(17) 0.57118(16) 0.0302(4) Uani 1 1 d . . .
C1 C 0.55409(14) 0.2676(2) 0.37990(19) 0.0179(4) Uani 1 1 d . . .
C2 C 0.63634(14) 0.2481(2) 0.44173(19) 0.0171(4) Uani 1 1 d . . .
C3 C 0.66976(14) 0.3736(2) 0.46294(19) 0.0179(4) Uani 1 1 d . . .
H3 H 0.7231 0.3900 0.5007 0.022 Uiso 1 1 calc R . .
C4 C 0.61444(14) 0.4708(2) 0.42132(19) 0.0189(5) Uani 1 1 d . . .
C5 C 0.54269(14) 0.4036(2) 0.37084(19) 0.0183(5) Uani 1 1 d . . .
H5 H 0.4942 0.4440 0.3361 0.022 Uiso 1 1 calc R . .
C6 C 0.49359(14) 0.1792(2) 0.3155(2) 0.0199(5) Uani 1 1 d . . .
C7 C 0.53719(18) 0.1723(3) 0.2060(2) 0.0270(5) Uani 1 1 d . . .
H7A H 0.5945 0.1278 0.2114 0.040 Uiso 1 1 calc R . .
H7B H 0.5468 0.2595 0.1792 0.040 Uiso 1 1 calc R . .
H7C H 0.4981 0.1253 0.1578 0.040 Uiso 1 1 calc R . .
C8 C 0.48039(16) 0.0424(2) 0.3563(2) 0.0241(5) Uani 1 1 d . . .
H8A H 0.4428 -0.0056 0.3071 0.036 Uiso 1 1 calc R . .
H8B H 0.4516 0.0452 0.4255 0.036 Uiso 1 1 calc R . .
H8C H 0.5383 -0.0002 0.3626 0.036 Uiso 1 1 calc R . .
C9 C 0.40058(16) 0.2379(3) 0.3031(3) 0.0306(6) Uani 1 1 d . . .
H9A H 0.4054 0.3213 0.2677 0.046 Uiso 1 1 calc R . .
H9B H 0.3737 0.2497 0.3727 0.046 Uiso 1 1 calc R . .
H9C H 0.3633 0.1803 0.2610 0.046 Uiso 1 1 calc R . .
C10 C 0.69024(15) 0.1288(2) 0.4726(2) 0.0215(5) Uani 1 1 d . . .
C11 C 0.71981(17) 0.0560(3) 0.3733(2) 0.0277(5) Uani 1 1 d . . .
H11A H 0.6674 0.0222 0.3367 0.041 Uiso 1 1 calc R . .
H11B H 0.7589 -0.0152 0.3933 0.041 Uiso 1 1 calc R . .
H11C H 0.7520 0.1147 0.3265 0.041 Uiso 1 1 calc R . .
C12 C 0.64073(17) 0.0396(2) 0.5490(2) 0.0269(5) Uani 1 1 d . . .
H12A H 0.6291 0.0853 0.6150 0.040 Uiso 1 1 calc R . .
H12B H 0.6773 -0.0364 0.5632 0.040 Uiso 1 1 calc R . .
H12C H 0.5842 0.0129 0.5174 0.040 Uiso 1 1 calc R . .
C13 C 0.77600(15) 0.1699(2) 0.5297(3) 0.0302(5) Uani 1 1 d . . .
H13A H 0.8109 0.2262 0.4837 0.045 Uiso 1 1 calc R . .
H13B H 0.8111 0.0936 0.5474 0.045 Uiso 1 1 calc R . .
H13C H 0.7605 0.2161 0.5944 0.045 Uiso 1 1 calc R . .
C14 C 0.63502(15) 0.6133(2) 0.4163(2) 0.0213(5) Uani 1 1 d . . .
C15 C 0.6689(2) 0.6393(2) 0.3047(2) 0.0361(6) Uani 1 1 d . . .
H15A H 0.7206 0.5848 0.2904 0.054 Uiso 1 1 calc R . .
H15B H 0.6860 0.7298 0.2984 0.054 Uiso 1 1 calc R . .
H15C H 0.6217 0.6201 0.2539 0.054 Uiso 1 1 calc R . .
C16 C 0.7073(2) 0.6483(2) 0.4957(2) 0.0331(7) Uani 1 1 d . . .
H16A H 0.6872 0.6263 0.5668 0.050 Uiso 1 1 calc R . .
H16B H 0.7194 0.7407 0.4918 0.050 Uiso 1 1 calc R . .
H16C H 0.7618 0.6005 0.4794 0.050 Uiso 1 1 calc R . .
C17 C 0.55316(18) 0.6960(3) 0.4371(3) 0.0400(8) Uani 1 1 d . . .
H17A H 0.5041 0.6672 0.3921 0.060 Uiso 1 1 calc R . .
H17B H 0.5670 0.7859 0.4213 0.060 Uiso 1 1 calc R . .
H17C H 0.5358 0.6880 0.5111 0.060 Uiso 1 1 calc R . .
C18 C 0.62781(16) 0.3886(2) 0.7437(2) 0.0261(5) Uani 1 1 d . . .
C19 C 0.47261(18) 0.2276(3) 0.5783(2) 0.0293(6) Uani 1 1 d . . .
C20 C 0.45224(15) 0.4672(2) 0.55390(19) 0.0238(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C20 1.784(2) . ?
Fe C19 1.785(3) . ?
Fe N 1.952(3) . ?
Fe C5 2.070(3) . ?
Fe C1 2.114(2) . ?
Fe C3 2.135(2) . ?
Fe C4 2.137(2) . ?
Fe C2 2.142(2) . ?
N C18 1.108(4) . ?
O1 C18 1.248(4) . ?
O2 C19 1.147(3) . ?
O3 C20 1.151(3) . ?
C1 C5 1.431(3) . ?
C1 C2 1.479(3) . ?
C1 C6 1.531(3) . ?
C2 C3 1.426(3) . ?
C2 C10 1.534(3) . ?
C3 C4 1.412(3) . ?
C4 C5 1.437(3) . ?
C4 C14 1.517(3) . ?
C6 C8 1.529(3) . ?
C6 C9 1.534(3) . ?
C6 C7 1.539(4) . ?
C10 C12 1.536(3) . ?
C10 C11 1.537(4) . ?
C10 C13 1.540(3) . ?
C14 C17 1.525(3) . ?
C14 C16 1.527(3) . ?
C14 C15 1.531(4) . ?

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
C20 Fe C19 90.43(11) . . ?
C20 Fe N 92.85(11) . . ?
C19 Fe N 92.18(12) . . ?
C20 Fe C5 91.81(10) . . ?
C19 Fe C5 122.25(11) . . ?
N Fe C5 145.21(10) . . ?
C20 Fe C1 121.17(10) . . ?
C19 Fe C1 92.81(11) . . ?
N Fe C1 145.54(10) . . ?
C5 Fe C1 39.99(9) . . ?
C20 Fe C3 133.43(10) . . ?
C19 Fe C3 136.13(10) . . ?
N Fe C3 87.29(10) . . ?
C5 Fe C3 65.05(9) . . ?
C1 Fe C3 65.99(9) . . ?
C20 Fe C4 97.79(10) . . ?
C19 Fe C4 160.16(11) . . ?
N Fe C4 105.33(10) . . ?
C5 Fe C4 39.89(9) . . ?
C1 Fe C4 67.48(9) . . ?
C3 Fe C4 38.61(8) . . ?
C20 Fe C2 158.83(10) . . ?
C19 Fe C2 100.08(10) . . ?
N Fe C2 104.95(10) . . ?
C5 Fe C2 67.03(9) . . ?
C1 Fe C2 40.65(8) . . ?
C3 Fe C2 38.94(8) . . ?
C4 Fe C2 66.81(8) . . ?
C18 N Fe 173.1(2) . . ?
C5 C1 C2 106.15(19) . . ?
C5 C1 C6 118.7(2) . . ?
C2 C1 C6 134.3(2) . . ?
C5 C1 Fe 68.34(14) . . ?
C2 C1 Fe 70.67(13) . . ?
C6 C1 Fe 132.73(16) . . ?
C3 C2 C1 105.64(19) . . ?
C3 C2 C10 120.5(2) . . ?
C1 C2 C10 133.5(2) . . ?
C3 C2 Fe 70.27(12) . . ?
C1 C2 Fe 68.68(12) . . ?
C10 C2 Fe 130.48(17) . . ?
C4 C3 C2 112.2(2) . . ?
C4 C3 Fe 70.79(12) . . ?
C2 C3 Fe 70.79(12) . . ?
C3 C4 C5 105.08(19) . . ?
C3 C4 C14 126.6(2) . . ?
C5 C4 C14 127.7(2) . . ?
C3 C4 Fe 70.61(13) . . ?
C5 C4 Fe 67.52(13) . . ?
C14 C4 Fe 133.07(17) . . ?
C1 C5 C4 110.9(2) . . ?
C1 C5 Fe 71.68(14) . . ?
C4 C5 Fe 72.58(14) . . ?
C8 C6 C1 117.1(2) . . ?
C8 C6 C9 106.74(19) . . ?
C1 C6 C9 110.89(19) . . ?
C8 C6 C7 108.6(2) . . ?
C1 C6 C7 104.97(18) . . ?
C9 C6 C7 108.3(2) . . ?
C2 C10 C12 113.29(19) . . ?
C2 C10 C11 110.0(2) . . ?
C12 C10 C11 111.1(2) . . ?
C2 C10 C13 109.70(18) . . ?
C12 C10 C13 106.0(2) . . ?
C11 C10 C13 106.4(2) . . ?
C4 C14 C17 112.36(19) . . ?
C4 C14 C16 110.6(2) . . ?
C17 C14 C16 109.0(2) . . ?
C4 C14 C15 106.3(2) . . ?
C17 C14 C15 109.2(2) . . ?
C16 C14 C15 109.4(2) . . ?
N C18 O1 173.8(3) . . ?
O2 C19 Fe 177.0(2) . . ?
O3 C20 Fe 177.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 Fe N C18 148(2) . . . . ?
C19 Fe N C18 58(2) . . . . ?
C5 Fe N C18 -114(2) . . . . ?
C1 Fe N C18 -40(2) . . . . ?
C3 Fe N C18 -78(2) . . . . ?
C4 Fe N C18 -113(2) . . . . ?
C2 Fe N C18 -43(2) . . . . ?
C20 Fe C1 C5 48.41(16) . . . . ?
C19 Fe C1 C5 140.61(15) . . . . ?
N Fe C1 C5 -121.40(19) . . . . ?
C3 Fe C1 C5 -79.19(14) . . . . ?
C4 Fe C1 C5 -37.04(13) . . . . ?
C2 Fe C1 C5 -117.16(18) . . . . ?
C20 Fe C1 C2 165.57(13) . . . . ?
C19 Fe C1 C2 -102.23(15) . . . . ?
N Fe C1 C2 -4.2(2) . . . . ?
C5 Fe C1 C2 117.16(18) . . . . ?
C3 Fe C1 C2 37.97(12) . . . . ?
C4 Fe C1 C2 80.12(13) . . . . ?
C20 Fe C1 C6 -61.3(2) . . . . ?
C19 Fe C1 C6 30.9(2) . . . . ?
N Fe C1 C6 128.9(2) . . . . ?
C5 Fe C1 C6 -109.7(3) . . . . ?
C3 Fe C1 C6 171.1(2) . . . . ?
C4 Fe C1 C6 -146.7(2) . . . . ?
C2 Fe C1 C6 133.1(3) . . . . ?
C5 C1 C2 C3 -1.5(2) . . . . ?
C6 C1 C2 C3 167.6(2) . . . . ?
Fe C1 C2 C3 -60.95(15) . . . . ?
C5 C1 C2 C10 -174.4(2) . . . . ?
C6 C1 C2 C10 -5.3(4) . . . . ?
Fe C1 C2 C10 126.2(3) . . . . ?
C5 C1 C2 Fe 59.41(16) . . . . ?
C6 C1 C2 Fe -131.5(3) . . . . ?
C20 Fe C2 C3 80.4(3) . . . . ?
C19 Fe C2 C3 -160.92(16) . . . . ?
N Fe C2 C3 -65.90(16) . . . . ?
C5 Fe C2 C3 78.20(14) . . . . ?
C1 Fe C2 C3 116.58(19) . . . . ?
C4 Fe C2 C3 34.67(14) . . . . ?
C20 Fe C2 C1 -36.2(3) . . . . ?
C19 Fe C2 C1 82.50(16) . . . . ?
N Fe C2 C1 177.52(14) . . . . ?
C5 Fe C2 C1 -38.39(13) . . . . ?
C3 Fe C2 C1 -116.58(19) . . . . ?
C4 Fe C2 C1 -81.92(14) . . . . ?
C20 Fe C2 C10 -165.8(2) . . . . ?
C19 Fe C2 C10 -47.1(2) . . . . ?
N Fe C2 C10 47.9(2) . . . . ?
C5 Fe C2 C10 -168.0(2) . . . . ?
C1 Fe C2 C10 -129.6(3) . . . . ?
C3 Fe C2 C10 113.8(3) . . . . ?
C4 Fe C2 C10 148.5(2) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C10 C2 C3 C4 175.2(2) . . . . ?
Fe C2 C3 C4 -58.74(17) . . . . ?
C1 C2 C3 Fe 59.89(15) . . . . ?
C10 C2 C3 Fe -126.1(2) . . . . ?
C20 Fe C3 C4 -27.6(2) . . . . ?
C19 Fe C3 C4 150.75(18) . . . . ?
N Fe C3 C4 -118.92(15) . . . . ?
C5 Fe C3 C4 39.33(14) . . . . ?
C1 Fe C3 C4 83.45(15) . . . . ?
C2 Fe C3 C4 123.1(2) . . . . ?
C20 Fe C3 C2 -150.64(16) . . . . ?
C19 Fe C3 C2 27.7(2) . . . . ?
N Fe C3 C2 118.00(15) . . . . ?
C5 Fe C3 C2 -83.74(15) . . . . ?
C1 Fe C3 C2 -39.63(13) . . . . ?
C4 Fe C3 C2 -123.1(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
Fe C3 C4 C5 -59.03(15) . . . . ?
C2 C3 C4 C14 -171.4(2) . . . . ?
Fe C3 C4 C14 129.8(2) . . . . ?
C2 C3 C4 Fe 58.74(17) . . . . ?
C20 Fe C4 C3 160.17(15) . . . . ?
C19 Fe C4 C3 -86.2(3) . . . . ?
N Fe C4 C3 65.04(16) . . . . ?
C5 Fe C4 C3 -116.37(19) . . . . ?
C1 Fe C4 C3 -79.24(15) . . . . ?
C2 Fe C4 C3 -34.96(14) . . . . ?
C20 Fe C4 C5 -83.46(14) . . . . ?
C19 Fe C4 C5 30.2(3) . . . . ?
N Fe C4 C5 -178.60(14) . . . . ?
C1 Fe C4 C5 37.12(13) . . . . ?
C3 Fe C4 C5 116.37(19) . . . . ?
C2 Fe C4 C5 81.41(14) . . . . ?
C20 Fe C4 C14 37.7(2) . . . . ?
C19 Fe C4 C14 151.4(3) . . . . ?
N Fe C4 C14 -57.4(2) . . . . ?
C5 Fe C4 C14 121.2(3) . . . . ?
C1 Fe C4 C14 158.3(2) . . . . ?
C3 Fe C4 C14 -122.4(3) . . . . ?
C2 Fe C4 C14 -157.4(2) . . . . ?
C2 C1 C5 C4 1.4(3) . . . . ?
C6 C1 C5 C4 -169.7(2) . . . . ?
Fe C1 C5 C4 62.37(17) . . . . ?
C2 C1 C5 Fe -60.94(15) . . . . ?
C6 C1 C5 Fe 127.9(2) . . . . ?
C3 C4 C5 C1 -0.7(3) . . . . ?
C14 C4 C5 C1 170.3(2) . . . . ?
Fe C4 C5 C1 -61.82(17) . . . . ?
C3 C4 C5 Fe 61.08(16) . . . . ?
C14 C4 C5 Fe -127.9(2) . . . . ?
C20 Fe C5 C1 -140.19(14) . . . . ?
C19 Fe C5 C1 -48.54(17) . . . . ?
N Fe C5 C1 122.19(18) . . . . ?
C3 Fe C5 C1 81.75(13) . . . . ?
C4 Fe C5 C1 119.82(18) . . . . ?
C2 Fe C5 C1 39.02(12) . . . . ?
C20 Fe C5 C4 100.00(14) . . . . ?
C19 Fe C5 C4 -168.36(14) . . . . ?
N Fe C5 C4 2.4(2) . . . . ?
C1 Fe C5 C4 -119.82(18) . . . . ?
C3 Fe C5 C4 -38.07(12) . . . . ?
C2 Fe C5 C4 -80.80(13) . . . . ?
C5 C1 C6 C8 -156.3(2) . . . . ?
C2 C1 C6 C8 35.7(4) . . . . ?
Fe C1 C6 C8 -70.1(3) . . . . ?
C5 C1 C6 C9 -33.5(3) . . . . ?
C2 C1 C6 C9 158.5(3) . . . . ?
Fe C1 C6 C9 52.7(3) . . . . ?
C5 C1 C6 C7 83.2(2) . . . . ?
C2 C1 C6 C7 -84.8(3) . . . . ?
Fe C1 C6 C7 169.40(18) . . . . ?
C3 C2 C10 C12 120.8(2) . . . . ?
C1 C2 C10 C12 -67.2(3) . . . . ?
Fe C2 C10 C12 31.4(3) . . . . ?
C3 C2 C10 C11 -114.1(2) . . . . ?
C1 C2 C10 C11 57.9(3) . . . . ?
Fe C2 C10 C11 156.53(17) . . . . ?
C3 C2 C10 C13 2.6(3) . . . . ?
C1 C2 C10 C13 174.6(3) . . . . ?
Fe C2 C10 C13 -86.8(3) . . . . ?
C3 C4 C14 C17 -142.4(3) . . . . ?
C5 C4 C14 C17 48.4(4) . . . . ?
Fe C4 C14 C17 -45.0(3) . . . . ?
C3 C4 C14 C16 -20.4(4) . . . . ?
C5 C4 C14 C16 170.5(2) . . . . ?
Fe C4 C14 C16 77.0(3) . . . . ?
C3 C4 C14 C15 98.3(3) . . . . ?
C5 C4 C14 C15 -70.9(3) . . . . ?
Fe C4 C14 C15 -164.3(2) . . . . ?
Fe N C18 O1 -161.4(19) . . . . ?
C20 Fe C19 O2 0(5) . . . . ?
N Fe C19 O2 92(5) . . . . ?
C5 Fe C19 O2 -93(5) . . . . ?
C1 Fe C19 O2 -122(5) . . . . ?
C3 Fe C19 O2 -179(100) . . . . ?
C4 Fe C19 O2 -115(5) . . . . ?
C2 Fe C19 O2 -162(5) . . . . ?
C19 Fe C20 O3 -5(5) . . . . ?
N Fe C20 O3 -97(5) . . . . ?
C5 Fe C20 O3 117(5) . . . . ?
C1 Fe C20 O3 89(5) . . . . ?
C3 Fe C20 O3 174(5) . . . . ?
C4 Fe C20 O3 157(5) . . . . ?
C2 Fe C20 O3 115(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_mr33
_database_code_depnum_ccdc_archive 'CCDC 1531259'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 Fe N O2 P'
_chemical_formula_weight         609.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.7445(8)
_cell_length_b                   11.3344(8)
_cell_length_c                   15.2795(9)
_cell_angle_alpha                109.628(6)
_cell_angle_beta                 90.508(6)
_cell_angle_gamma                109.886(7)
_cell_volume                     1632.14(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20515
_cell_measurement_theta_min      4.3400
_cell_measurement_theta_max      75.1810

_exptl_crystal_description       plate
_exptl_crystal_colour            'light blue-green'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    4.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.14380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59261
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.41
_diffrn_reflns_theta_max         75.86
_reflns_number_total             6742
_reflns_number_gt                6342
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0525P)²+0.4939P] 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         6742
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Fe Fe 0.30842(3) 0.35632(3) 0.760645(19) 0.01833(9) Uani 1 1 d . . .
P P 0.37887(5) 0.08658(5) 0.73528(3) 0.01901(11) Uani 1 1 d . . .
N N 0.2457(2) 0.33612(18) 0.87624(12) 0.0303(4) Uani 1 1 d . . .
O1 O 0.35202(14) 0.18925(13) 0.70374(9) 0.0226(3) Uani 1 1 d . . .
O2 O 0.08623(17) 0.2683(2) 0.97306(12) 0.0445(4) Uani 1 1 d . . .
C1 C 0.20766(18) 0.48244(19) 0.71169(13) 0.0195(4) Uani 1 1 d . . .
C2 C 0.25956(19) 0.40922(19) 0.63284(12) 0.0197(4) Uani 1 1 d . . .
C3 C 0.40144(18) 0.45786(18) 0.65894(12) 0.0188(4) Uani 1 1 d . . .
H3 H 0.4615 0.4280 0.6202 0.023 Uiso 1 1 calc R . .
C4 C 0.43970(18) 0.55701(18) 0.75100(12) 0.0184(4) Uani 1 1 d . . .
C5 C 0.31990(18) 0.57253(18) 0.78122(13) 0.0194(4) Uani 1 1 d . . .
H5 H 0.3150 0.6346 0.8399 0.023 Uiso 1 1 calc R . .
C6 C 0.06764(19) 0.4859(2) 0.72919(13) 0.0230(4) Uani 1 1 d . . .
C7 C 0.0623(2) 0.5464(2) 0.83527(14) 0.0263(4) Uani 1 1 d . . .
H7A H 0.0894 0.4957 0.8675 0.039 Uiso 1 1 calc R . .
H7B H -0.0291 0.5413 0.8453 0.039 Uiso 1 1 calc R . .
H7C H 0.1231 0.6407 0.8603 0.039 Uiso 1 1 calc R . .
C8 C 0.0383(2) 0.5781(2) 0.68425(15) 0.0310(5) Uani 1 1 d . . .
H8A H 0.1074 0.6683 0.7107 0.046 Uiso 1 1 calc R . .
H8B H -0.0492 0.5833 0.6971 0.046 Uiso 1 1 calc R . .
H8C H 0.0382 0.5415 0.6163 0.046 Uiso 1 1 calc R . .
C9 C -0.0441(2) 0.3471(2) 0.69397(15) 0.0315(5) Uani 1 1 d . . .
H9A H -0.0549 0.3090 0.6253 0.047 Uiso 1 1 calc R . .
H9B H -0.1279 0.3556 0.7143 0.047 Uiso 1 1 calc R . .
H9C H -0.0211 0.2877 0.7198 0.047 Uiso 1 1 calc R . .
C10 C 0.1932(2) 0.3023(2) 0.53514(13) 0.0231(4) Uani 1 1 d . . .
C11 C 0.1125(2) 0.1636(2) 0.53911(14) 0.0280(4) Uani 1 1 d . . .
H11A H 0.0745 0.0992 0.4754 0.042 Uiso 1 1 calc R . .
H11B H 0.0402 0.1704 0.5768 0.042 Uiso 1 1 calc R . .
H11C H 0.1715 0.1328 0.5677 0.042 Uiso 1 1 calc R . .
C12 C 0.3017(2) 0.2814(2) 0.47284(14) 0.0305(5) Uani 1 1 d . . .
H12A H 0.3576 0.2468 0.5005 0.046 Uiso 1 1 calc R . .
H12B H 0.3574 0.3674 0.4685 0.046 Uiso 1 1 calc R . .
H12C H 0.2591 0.2168 0.4100 0.046 Uiso 1 1 calc R . .
C13 C 0.1031(2) 0.3452(2) 0.48339(14) 0.0292(4) Uani 1 1 d . . .
H13A H 0.1538 0.4342 0.4816 0.044 Uiso 1 1 calc R . .
H13B H 0.0259 0.3488 0.5164 0.044 Uiso 1 1 calc R . .
H13C H 0.0721 0.2799 0.4192 0.044 Uiso 1 1 calc R . .
C14 C 0.57921(18) 0.64191(19) 0.80422(13) 0.0206(4) Uani 1 1 d . . .
C15 C 0.6189(2) 0.7830(2) 0.79972(15) 0.0268(4) Uani 1 1 d . . .
H15A H 0.6167 0.7762 0.7340 0.040 Uiso 1 1 calc R . .
H15B H 0.7094 0.8383 0.8331 0.040 Uiso 1 1 calc R . .
H15C H 0.5561 0.8246 0.8291 0.040 Uiso 1 1 calc R . .
C16 C 0.6815(2) 0.5799(2) 0.76176(15) 0.0292(4) Uani 1 1 d . . .
H16A H 0.6542 0.4880 0.7617 0.044 Uiso 1 1 calc R . .
H16B H 0.7696 0.6342 0.7993 0.044 Uiso 1 1 calc R . .
H16C H 0.6859 0.5778 0.6972 0.044 Uiso 1 1 calc R . .
C17 C 0.5819(2) 0.6557(2) 0.90773(14) 0.0280(4) Uani 1 1 d . . .
H17A H 0.5162 0.6945 0.9353 0.042 Uiso 1 1 calc R . .
H17B H 0.6713 0.7146 0.9418 0.042 Uiso 1 1 calc R . .
H17C H 0.5598 0.5668 0.9122 0.042 Uiso 1 1 calc R . .
C18 C 0.2562(2) 0.02296(19) 0.80338(14) 0.0259(4) Uani 1 1 d . . .
C19 C 0.1221(2) -0.0151(2) 0.76781(17) 0.0345(5) Uani 1 1 d . . .
H19 H 0.1003 -0.0012 0.7126 0.041 Uiso 1 1 calc R . .
C20 C 0.0209(3) -0.0730(3) 0.8133(2) 0.0450(6) Uani 1 1 d . . .
H20 H -0.0700 -0.0994 0.7889 0.054 Uiso 1 1 calc R . .
C21 C 0.0522(3) -0.0923(2) 0.89342(19) 0.0481(7) Uani 1 1 d . . .
H21 H -0.0174 -0.1318 0.9243 0.058 Uiso 1 1 calc R . .
C22 C 0.1838(3) -0.0548(2) 0.92965(17) 0.0469(7) Uani 1 1 d . . .
H22 H 0.2041 -0.0683 0.9854 0.056 Uiso 1 1 calc R . .
C23 C 0.2879(3) 0.0034(2) 0.88439(15) 0.0355(5) Uani 1 1 d . . .
H23 H 0.3786 0.0289 0.9090 0.043 Uiso 1 1 calc R . .
C24 C 0.5414(2) 0.15535(19) 0.80280(13) 0.0219(4) Uani 1 1 d . . .
C25 C 0.5707(2) 0.2750(2) 0.88015(13) 0.0260(4) Uani 1 1 d . . .
H25 H 0.5055 0.3152 0.8953 0.031 Uiso 1 1 calc R . .
C26 C 0.6952(2) 0.3347(2) 0.93468(14) 0.0306(5) Uani 1 1 d . . .
H26 H 0.7151 0.4160 0.9870 0.037 Uiso 1 1 calc R . .
C27 C 0.7904(2) 0.2759(2) 0.91303(15) 0.0298(4) Uani 1 1 d . . .
H27 H 0.8755 0.3170 0.9506 0.036 Uiso 1 1 calc R . .
C28 C 0.7618(2) 0.1568(2) 0.83640(15) 0.0290(4) Uani 1 1 d . . .
H28 H 0.8272 0.1166 0.8219 0.035 Uiso 1 1 calc R . .
C29 C 0.6373(2) 0.0963(2) 0.78088(14) 0.0249(4) Uani 1 1 d . . .
H29 H 0.6178 0.0152 0.7284 0.030 Uiso 1 1 calc R . .
C30 C 0.36686(18) -0.05841(18) 0.63523(13) 0.0193(4) Uani 1 1 d . . .
C31 C 0.35618(19) -0.0548(2) 0.54538(13) 0.0232(4) Uani 1 1 d . . .
H31 H 0.3583 0.0251 0.5370 0.028 Uiso 1 1 calc R . .
C32 C 0.3424(2) -0.1690(2) 0.46791(14) 0.0280(4) Uani 1 1 d . . .
H32 H 0.3348 -0.1672 0.4064 0.034 Uiso 1 1 calc R . .
C33 C 0.3399(2) -0.2852(2) 0.48028(14) 0.0291(4) Uani 1 1 d . . .
H33 H 0.3300 -0.3630 0.4271 0.035 Uiso 1 1 calc R . .
C34 C 0.3518(2) -0.2892(2) 0.57012(15) 0.0281(4) Uani 1 1 d . . .
H34 H 0.3513 -0.3688 0.5783 0.034 Uiso 1 1 calc R . .
C35 C 0.3643(2) -0.1759(2) 0.64723(14) 0.0251(4) Uani 1 1 d . . .
H35 H 0.3712 -0.1782 0.7086 0.030 Uiso 1 1 calc R . .
C36 C 0.1649(2) 0.3013(2) 0.92237(14) 0.0254(4) 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
Fe N 1.9530(17) . ?
Fe O1 2.0164(13) . ?
Fe C3 2.2770(18) . ?
Fe C4 2.2873(19) . ?
Fe C5 2.3229(18) . ?
Fe C2 2.3305(18) . ?
Fe C1 2.3520(18) . ?
P O1 1.5074(14) . ?
P C30 1.7941(18) . ?
P C18 1.795(2) . ?
P C24 1.795(2) . ?
N C36 1.170(3) . ?
O2 C36 1.203(3) . ?
C1 C5 1.427(3) . ?
C1 C2 1.451(3) . ?
C1 C6 1.542(3) . ?
C2 C3 1.434(3) . ?
C2 C10 1.544(2) . ?
C3 C4 1.423(2) . ?
C4 C5 1.418(3) . ?
C4 C14 1.518(3) . ?
C6 C9 1.530(3) . ?
C6 C8 1.537(3) . ?
C6 C7 1.543(3) . ?
C10 C13 1.538(3) . ?
C10 C11 1.538(3) . ?
C10 C12 1.542(3) . ?
C14 C15 1.534(3) . ?
C14 C16 1.534(3) . ?
C14 C17 1.535(3) . ?
C18 C23 1.388(3) . ?
C18 C19 1.401(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.371(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.408(3) . ?
C24 C29 1.395(3) . ?
C24 C25 1.400(3) . ?
C25 C26 1.388(3) . ?
C26 C27 1.387(3) . ?
C27 C28 1.392(3) . ?
C28 C29 1.394(3) . ?
C30 C31 1.392(3) . ?
C30 C35 1.396(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.383(3) . ?
C33 C34 1.395(3) . ?
C34 C35 1.385(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N Fe O1 101.30(7) . . ?
N Fe C3 159.57(7) . . ?
O1 Fe C3 96.73(6) . . ?
N Fe C4 123.79(7) . . ?
O1 Fe C4 121.22(6) . . ?
C3 Fe C4 36.32(6) . . ?
N Fe C5 102.05(7) . . ?
O1 Fe C5 155.20(6) . . ?
C3 Fe C5 58.92(6) . . ?
C4 Fe C5 35.82(6) . . ?
N Fe C2 143.21(7) . . ?
O1 Fe C2 104.55(6) . . ?
C3 Fe C2 36.25(7) . . ?
C4 Fe C2 61.11(6) . . ?
C5 Fe C2 59.46(6) . . ?
N Fe C1 109.96(7) . . ?
O1 Fe C1 138.51(6) . . ?
C3 Fe C1 59.84(6) . . ?
C4 Fe C1 60.65(6) . . ?
C5 Fe C1 35.54(6) . . ?
C2 Fe C1 36.11(6) . . ?
O1 P C30 109.92(8) . . ?
O1 P C18 112.50(9) . . ?
C30 P C18 104.69(9) . . ?
O1 P C24 111.13(9) . . ?
C30 P C24 109.56(9) . . ?
C18 P C24 108.82(10) . . ?
C36 N Fe 154.80(18) . . ?
P O1 Fe 137.97(8) . . ?
C5 C1 C2 106.58(16) . . ?
C5 C1 C6 119.34(16) . . ?
C2 C1 C6 133.96(17) . . ?
C5 C1 Fe 71.12(10) . . ?
C2 C1 Fe 71.14(10) . . ?
C6 C1 Fe 125.50(13) . . ?
C3 C2 C1 106.37(15) . . ?
C3 C2 C10 120.58(16) . . ?
C1 C2 C10 133.02(17) . . ?
C3 C2 Fe 69.85(10) . . ?
C1 C2 Fe 72.75(10) . . ?
C10 C2 Fe 123.37(13) . . ?
C4 C3 C2 110.54(15) . . ?
C4 C3 Fe 72.23(10) . . ?
C2 C3 Fe 73.91(10) . . ?
C5 C4 C3 105.60(16) . . ?
C5 C4 C14 125.39(16) . . ?
C3 C4 C14 128.70(16) . . ?
C5 C4 Fe 73.46(11) . . ?
C3 C4 Fe 71.44(10) . . ?
C14 C4 Fe 124.75(13) . . ?
C4 C5 C1 110.88(16) . . ?
C4 C5 Fe 70.72(10) . . ?
C1 C5 Fe 73.34(10) . . ?
C9 C6 C8 110.43(17) . . ?
C9 C6 C1 113.88(16) . . ?
C8 C6 C1 109.14(16) . . ?
C9 C6 C7 105.61(16) . . ?
C8 C6 C7 106.93(16) . . ?
C1 C6 C7 110.60(15) . . ?
C13 C10 C11 109.26(17) . . ?
C13 C10 C12 106.42(16) . . ?
C11 C10 C12 105.86(17) . . ?
C13 C10 C2 112.40(16) . . ?
C11 C10 C2 112.77(16) . . ?
C12 C10 C2 109.74(16) . . ?
C4 C14 C15 108.80(15) . . ?
C4 C14 C16 111.24(15) . . ?
C15 C14 C16 109.11(17) . . ?
C4 C14 C17 110.47(16) . . ?
C15 C14 C17 108.22(16) . . ?
C16 C14 C17 108.93(16) . . ?
C23 C18 C19 120.0(2) . . ?
C23 C18 P 123.39(18) . . ?
C19 C18 P 116.54(16) . . ?
C20 C19 C18 120.0(2) . . ?
C21 C20 C19 120.1(3) . . ?
C20 C21 C22 120.7(2) . . ?
C21 C22 C23 120.3(2) . . ?
C18 C23 C22 119.0(2) . . ?
C29 C24 C25 119.89(18) . . ?
C29 C24 P 123.20(15) . . ?
C25 C24 P 116.91(15) . . ?
C26 C25 C24 119.97(19) . . ?
C27 C26 C25 120.18(19) . . ?
C26 C27 C28 120.2(2) . . ?
C27 C28 C29 120.13(19) . . ?
C28 C29 C24 119.68(19) . . ?
C31 C30 C35 120.00(17) . . ?
C31 C30 P 119.88(15) . . ?
C35 C30 P 120.09(14) . . ?
C32 C31 C30 119.61(19) . . ?
C33 C32 C31 120.10(19) . . ?
C32 C33 C34 120.63(18) . . ?
C35 C34 C33 119.30(19) . . ?
C34 C35 C30 120.35(19) . . ?
N C36 O2 177.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Fe N C36 -91.5(4) . . . . ?
C3 Fe N C36 116.9(4) . . . . ?
C4 Fe N C36 128.1(4) . . . . ?
C5 Fe N C36 96.9(4) . . . . ?
C2 Fe N C36 42.5(4) . . . . ?
C1 Fe N C36 60.8(4) . . . . ?
C30 P O1 Fe 164.75(12) . . . . ?
C18 P O1 Fe 48.50(16) . . . . ?
C24 P O1 Fe -73.80(14) . . . . ?
N Fe O1 P -18.48(15) . . . . ?
C3 Fe O1 P 151.87(13) . . . . ?
C4 Fe O1 P 123.17(13) . . . . ?
C5 Fe O1 P 141.58(14) . . . . ?
C2 Fe O1 P -172.07(12) . . . . ?
C1 Fe O1 P -157.19(11) . . . . ?
N Fe C1 C5 82.75(12) . . . . ?
O1 Fe C1 C5 -140.76(11) . . . . ?
C3 Fe C1 C5 -77.66(11) . . . . ?
C4 Fe C1 C5 -35.59(10) . . . . ?
C2 Fe C1 C5 -115.82(15) . . . . ?
N Fe C1 C2 -161.43(11) . . . . ?
O1 Fe C1 C2 -24.94(15) . . . . ?
C3 Fe C1 C2 38.17(11) . . . . ?
C4 Fe C1 C2 80.23(11) . . . . ?
C5 Fe C1 C2 115.82(15) . . . . ?
N Fe C1 C6 -30.34(17) . . . . ?
O1 Fe C1 C6 106.15(16) . . . . ?
C3 Fe C1 C6 169.26(18) . . . . ?
C4 Fe C1 C6 -148.67(17) . . . . ?
C5 Fe C1 C6 -113.09(19) . . . . ?
C2 Fe C1 C6 131.1(2) . . . . ?
C5 C1 C2 C3 0.6(2) . . . . ?
C6 C1 C2 C3 176.31(19) . . . . ?
Fe C1 C2 C3 -62.15(12) . . . . ?
C5 C1 C2 C10 -177.43(19) . . . . ?
C6 C1 C2 C10 -1.7(4) . . . . ?
Fe C1 C2 C10 119.9(2) . . . . ?
C5 C1 C2 Fe 62.70(12) . . . . ?
C6 C1 C2 Fe -121.5(2) . . . . ?
N Fe C2 C3 145.34(13) . . . . ?
O1 Fe C2 C3 -81.42(11) . . . . ?
C4 Fe C2 C3 36.51(10) . . . . ?
C5 Fe C2 C3 77.94(11) . . . . ?
C1 Fe C2 C3 115.35(15) . . . . ?
N Fe C2 C1 29.99(17) . . . . ?
O1 Fe C2 C1 163.23(10) . . . . ?
C3 Fe C2 C1 -115.35(15) . . . . ?
C4 Fe C2 C1 -78.84(11) . . . . ?
C5 Fe C2 C1 -37.41(11) . . . . ?
N Fe C2 C10 -100.63(17) . . . . ?
O1 Fe C2 C10 32.61(16) . . . . ?
C3 Fe C2 C10 114.03(19) . . . . ?
C4 Fe C2 C10 150.54(17) . . . . ?
C5 Fe C2 C10 -168.03(17) . . . . ?
C1 Fe C2 C10 -130.6(2) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C10 C2 C3 C4 178.94(16) . . . . ?
Fe C2 C3 C4 -63.44(13) . . . . ?
C1 C2 C3 Fe 64.09(12) . . . . ?
C10 C2 C3 Fe -117.62(16) . . . . ?
N Fe C3 C4 15.8(3) . . . . ?
O1 Fe C3 C4 -136.11(10) . . . . ?
C5 Fe C3 C4 38.87(10) . . . . ?
C2 Fe C3 C4 118.42(15) . . . . ?
C1 Fe C3 C4 80.40(11) . . . . ?
N Fe C3 C2 -102.6(2) . . . . ?
O1 Fe C3 C2 105.47(11) . . . . ?
C4 Fe C3 C2 -118.42(15) . . . . ?
C5 Fe C3 C2 -79.55(11) . . . . ?
C1 Fe C3 C2 -38.02(10) . . . . ?
C2 C3 C4 C5 -1.6(2) . . . . ?
Fe C3 C4 C5 -66.08(12) . . . . ?
C2 C3 C4 C14 -175.42(18) . . . . ?
Fe C3 C4 C14 120.10(19) . . . . ?
C2 C3 C4 Fe 64.48(13) . . . . ?
N Fe C4 C5 -60.13(13) . . . . ?
O1 Fe C4 C5 166.92(10) . . . . ?
C3 Fe C4 C5 113.30(15) . . . . ?
C2 Fe C4 C5 76.87(11) . . . . ?
C1 Fe C4 C5 35.31(10) . . . . ?
N Fe C4 C3 -173.43(11) . . . . ?
O1 Fe C4 C3 53.62(12) . . . . ?
C5 Fe C4 C3 -113.30(15) . . . . ?
C2 Fe C4 C3 -36.44(10) . . . . ?
C1 Fe C4 C3 -77.99(11) . . . . ?
N Fe C4 C14 61.83(17) . . . . ?
O1 Fe C4 C14 -71.12(15) . . . . ?
C3 Fe C4 C14 -124.74(19) . . . . ?
C5 Fe C4 C14 121.96(19) . . . . ?
C2 Fe C4 C14 -161.17(17) . . . . ?
C1 Fe C4 C14 157.27(17) . . . . ?
C3 C4 C5 C1 2.0(2) . . . . ?
C14 C4 C5 C1 176.06(17) . . . . ?
Fe C4 C5 C1 -62.72(13) . . . . ?
C3 C4 C5 Fe 64.69(12) . . . . ?
C14 C4 C5 Fe -121.23(18) . . . . ?
C2 C1 C5 C4 -1.6(2) . . . . ?
C6 C1 C5 C4 -178.09(16) . . . . ?
Fe C1 C5 C4 61.13(13) . . . . ?
C2 C1 C5 Fe -62.72(12) . . . . ?
C6 C1 C5 Fe 120.79(16) . . . . ?
N Fe C5 C4 132.53(11) . . . . ?
O1 Fe C5 C4 -27.5(2) . . . . ?
C3 Fe C5 C4 -39.43(10) . . . . ?
C2 Fe C5 C4 -81.89(11) . . . . ?
C1 Fe C5 C4 -119.91(15) . . . . ?
N Fe C5 C1 -107.55(12) . . . . ?
O1 Fe C5 C1 92.44(17) . . . . ?
C3 Fe C5 C1 80.48(11) . . . . ?
C4 Fe C5 C1 119.91(15) . . . . ?
C2 Fe C5 C1 38.02(10) . . . . ?
C5 C1 C6 C9 -141.79(18) . . . . ?
C2 C1 C6 C9 42.9(3) . . . . ?
Fe C1 C6 C9 -54.9(2) . . . . ?
C5 C1 C6 C8 94.3(2) . . . . ?
C2 C1 C6 C8 -81.0(3) . . . . ?
Fe C1 C6 C8 -178.84(13) . . . . ?
C5 C1 C6 C7 -23.1(2) . . . . ?
C2 C1 C6 C7 161.6(2) . . . . ?
Fe C1 C6 C7 63.8(2) . . . . ?
C3 C2 C10 C13 -127.63(19) . . . . ?
C1 C2 C10 C13 50.1(3) . . . . ?
Fe C2 C10 C13 147.54(14) . . . . ?
C3 C2 C10 C11 108.3(2) . . . . ?
C1 C2 C10 C11 -73.9(3) . . . . ?
Fe C2 C10 C11 23.5(2) . . . . ?
C3 C2 C10 C12 -9.4(2) . . . . ?
C1 C2 C10 C12 168.3(2) . . . . ?
Fe C2 C10 C12 -94.25(18) . . . . ?
C5 C4 C14 C15 -71.5(2) . . . . ?
C3 C4 C14 C15 101.2(2) . . . . ?
Fe C4 C14 C15 -165.34(12) . . . . ?
C5 C4 C14 C16 168.32(18) . . . . ?
C3 C4 C14 C16 -19.0(3) . . . . ?
Fe C4 C14 C16 74.43(19) . . . . ?
C5 C4 C14 C17 47.2(2) . . . . ?
C3 C4 C14 C17 -140.09(19) . . . . ?
Fe C4 C14 C17 -46.7(2) . . . . ?
O1 P C18 C23 -137.21(17) . . . . ?
C30 P C18 C23 103.45(18) . . . . ?
C24 P C18 C23 -13.6(2) . . . . ?
O1 P C18 C19 46.55(18) . . . . ?
C30 P C18 C19 -72.79(17) . . . . ?
C24 P C18 C19 170.15(16) . . . . ?
C23 C18 C19 C20 -0.4(3) . . . . ?
P C18 C19 C20 176.00(18) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C19 C18 C23 C22 0.0(3) . . . . ?
P C18 C23 C22 -176.13(17) . . . . ?
C21 C22 C23 C18 0.3(3) . . . . ?
O1 P C24 C29 -125.26(17) . . . . ?
C30 P C24 C29 -3.6(2) . . . . ?
C18 P C24 C29 110.33(18) . . . . ?
O1 P C24 C25 54.02(17) . . . . ?
C30 P C24 C25 175.69(15) . . . . ?
C18 P C24 C25 -70.39(17) . . . . ?
C29 C24 C25 C26 0.2(3) . . . . ?
P C24 C25 C26 -179.12(16) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C24 -0.3(3) . . . . ?
C25 C24 C29 C28 0.1(3) . . . . ?
P C24 C29 C28 179.37(16) . . . . ?
O1 P C30 C31 9.49(18) . . . . ?
C18 P C30 C31 130.55(16) . . . . ?
C24 P C30 C31 -112.89(16) . . . . ?
O1 P C30 C35 -168.64(15) . . . . ?
C18 P C30 C35 -47.59(18) . . . . ?
C24 P C30 C35 68.97(18) . . . . ?
C35 C30 C31 C32 0.3(3) . . . . ?
P C30 C31 C32 -177.87(15) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C35 0.9(3) . . . . ?
C33 C34 C35 C30 -0.9(3) . . . . ?
C31 C30 C35 C34 0.3(3) . . . . ?
P C30 C35 C34 178.42(15) . . . . ?
Fe N C36 O2 -176(100) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_mima54
_database_code_depnum_ccdc_archive 'CCDC 1531263'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H58 Fe2 O4'
_chemical_formula_weight         690.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.0245(7)
_cell_length_b                   12.0149(7)
_cell_length_c                   14.7311(8)
_cell_angle_alpha                93.174(5)
_cell_angle_beta                 91.734(5)
_cell_angle_gamma                113.619(6)
_cell_volume                     1782.11(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34000
_cell_measurement_theta_min      4.0234
_cell_measurement_theta_max      75.8816

_exptl_crystal_description       tablet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    6.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.06431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49198
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.03
_diffrn_reflns_theta_max         76.07
_reflns_number_total             7386
_reflns_number_gt                6925
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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)+(0.0525P)²+0.5392P] 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         7386
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.38321(2) 0.54074(2) 0.740561(15) 0.00871(7) Uani 1 1 d . . .
Fe2 Fe 0.23732(2) 0.31000(2) 0.725424(15) 0.00997(7) Uani 1 1 d . . .
O1 O 0.32783(11) 0.41760(10) 0.91074(8) 0.0172(2) Uani 1 1 d . . .
O2 O 0.36897(12) 0.41892(11) 0.56191(8) 0.0189(2) Uani 1 1 d . . .
O3 O 0.42336(13) 0.19417(12) 0.72492(11) 0.0297(3) Uani 1 1 d . . .
O4 O 0.15190(11) 0.59332(10) 0.70069(8) 0.0175(2) Uani 1 1 d . . .
C1 C 0.49568(14) 0.71537(13) 0.81109(10) 0.0107(3) Uani 1 1 d . . .
C2 C 0.50464(14) 0.72389(13) 0.71170(10) 0.0106(3) Uani 1 1 d . . .
C3 C 0.56502(14) 0.64446(13) 0.68121(10) 0.0104(3) Uani 1 1 d . . .
H3 H 0.5822 0.6311 0.6197 0.012 Uiso 1 1 calc R . .
C4 C 0.59581(14) 0.58820(13) 0.75556(10) 0.0108(3) Uani 1 1 d . . .
C5 C 0.55164(15) 0.63201(14) 0.83410(10) 0.0116(3) Uani 1 1 d . . .
H5 H 0.5586 0.6086 0.8939 0.014 Uiso 1 1 calc R . .
C6 C 0.45951(15) 0.78859(14) 0.88672(11) 0.0133(3) Uani 1 1 d . . .
C7 C 0.56426(17) 0.92049(14) 0.89012(12) 0.0183(3) Uani 1 1 d . . .
H7A H 0.5506 0.9678 0.9421 0.027 Uiso 1 1 calc R . .
H7B H 0.5559 0.9569 0.8337 0.027 Uiso 1 1 calc R . .
H7C H 0.6531 0.9207 0.8968 0.027 Uiso 1 1 calc R . .
C8 C 0.47005(17) 0.73970(16) 0.97959(11) 0.0180(3) Uani 1 1 d . . .
H8A H 0.4476 0.7871 1.0274 0.027 Uiso 1 1 calc R . .
H8B H 0.5609 0.7469 0.9919 0.027 Uiso 1 1 calc R . .
H8C H 0.4084 0.6539 0.9787 0.027 Uiso 1 1 calc R . .
C9 C 0.31862(16) 0.78419(15) 0.87722(11) 0.0173(3) Uani 1 1 d . . .
H9A H 0.2541 0.7012 0.8847 0.026 Uiso 1 1 calc R . .
H9B H 0.3035 0.8082 0.8168 0.026 Uiso 1 1 calc R . .
H9C H 0.3083 0.8404 0.9241 0.026 Uiso 1 1 calc R . .
C10 C 0.48732(16) 0.80990(14) 0.64328(11) 0.0137(3) Uani 1 1 d . . .
C11 C 0.62725(17) 0.91061(15) 0.63512(13) 0.0203(3) Uani 1 1 d . . .
H11A H 0.6225 0.9676 0.5914 0.030 Uiso 1 1 calc R . .
H11B H 0.6870 0.8735 0.6140 0.030 Uiso 1 1 calc R . .
H11C H 0.6609 0.9546 0.6948 0.030 Uiso 1 1 calc R . .
C12 C 0.43678(19) 0.74122(16) 0.54896(11) 0.0207(3) Uani 1 1 d . . .
H12A H 0.3481 0.6769 0.5532 0.031 Uiso 1 1 calc R . .
H12B H 0.4975 0.7049 0.5286 0.031 Uiso 1 1 calc R . .
H12C H 0.4326 0.7983 0.5052 0.031 Uiso 1 1 calc R . .
C13 C 0.39423(16) 0.87281(15) 0.66742(12) 0.0169(3) Uani 1 1 d . . .
H13A H 0.3040 0.8111 0.6713 0.025 Uiso 1 1 calc R . .
H13B H 0.3948 0.9272 0.6201 0.025 Uiso 1 1 calc R . .
H13C H 0.4247 0.9202 0.7262 0.025 Uiso 1 1 calc R . .
C14 C 0.68841(15) 0.52282(14) 0.75656(11) 0.0125(3) Uani 1 1 d . . .
C15 C 0.66388(17) 0.44245(15) 0.83704(12) 0.0174(3) Uani 1 1 d . . .
H15A H 0.6815 0.4935 0.8942 0.026 Uiso 1 1 calc R . .
H15B H 0.7230 0.3995 0.8355 0.026 Uiso 1 1 calc R . .
H15C H 0.5714 0.3830 0.8329 0.026 Uiso 1 1 calc R . .
C16 C 0.82983(16) 0.62369(15) 0.76996(13) 0.0193(3) Uani 1 1 d . . .
H16A H 0.8458 0.6780 0.7203 0.029 Uiso 1 1 calc R . .
H16B H 0.8945 0.5866 0.7698 0.029 Uiso 1 1 calc R . .
H16C H 0.8390 0.6705 0.8283 0.029 Uiso 1 1 calc R . .
C17 C 0.67737(17) 0.44883(15) 0.66617(12) 0.0182(3) Uani 1 1 d . . .
H17A H 0.5874 0.3853 0.6562 0.027 Uiso 1 1 calc R . .
H17B H 0.7412 0.4110 0.6684 0.027 Uiso 1 1 calc R . .
H17C H 0.6964 0.5029 0.6162 0.027 Uiso 1 1 calc R . .
C18 C 0.08135(15) 0.14709(13) 0.76582(10) 0.0110(3) Uani 1 1 d . . .
C19 C 0.04429(14) 0.24700(13) 0.78951(10) 0.0103(3) Uani 1 1 d . . .
C20 C 0.03779(14) 0.30124(13) 0.70586(10) 0.0103(3) Uani 1 1 d . . .
H20 H 0.0194 0.3716 0.7017 0.012 Uiso 1 1 calc R . .
C21 C 0.06237(14) 0.23640(13) 0.63057(10) 0.0112(3) Uani 1 1 d . . .
C22 C 0.09368(14) 0.14461(13) 0.66799(10) 0.0110(3) Uani 1 1 d . . .
H22 H 0.1193 0.0890 0.6338 0.013 Uiso 1 1 calc R . .
C23 C 0.08806(16) 0.04355(14) 0.82000(11) 0.0138(3) Uani 1 1 d . . .
C24 C 0.19129(17) 0.08718(15) 0.90065(11) 0.0176(3) Uani 1 1 d . . .
H24A H 0.2805 0.1203 0.8779 0.026 Uiso 1 1 calc R . .
H24B H 0.1811 0.0185 0.9371 0.026 Uiso 1 1 calc R . .
H24C H 0.1782 0.1506 0.9386 0.026 Uiso 1 1 calc R . .
C25 C 0.12284(17) -0.04610(14) 0.75859(11) 0.0173(3) Uani 1 1 d . . .
H25A H 0.0548 -0.0817 0.7087 0.026 Uiso 1 1 calc R . .
H25B H 0.1266 -0.1110 0.7945 0.026 Uiso 1 1 calc R . .
H25C H 0.2092 -0.0027 0.7335 0.026 Uiso 1 1 calc R . .
C26 C -0.05219(16) -0.03133(14) 0.85149(11) 0.0167(3) Uani 1 1 d . . .
H26A H -0.0769 0.0191 0.8955 0.025 Uiso 1 1 calc R . .
H26B H -0.0525 -0.1031 0.8802 0.025 Uiso 1 1 calc R . .
H26C H -0.1161 -0.0574 0.7988 0.025 Uiso 1 1 calc R . .
C27 C -0.01426(16) 0.28499(14) 0.87351(11) 0.0133(3) Uani 1 1 d . . .
C28 C 0.02833(17) 0.25983(15) 0.96750(11) 0.0176(3) Uani 1 1 d . . .
H28A H 0.1249 0.3012 0.9772 0.026 Uiso 1 1 calc R . .
H28B H 0.0011 0.1719 0.9708 0.026 Uiso 1 1 calc R . .
H28C H -0.0138 0.2903 1.0147 0.026 Uiso 1 1 calc R . .
C29 C -0.16606(16) 0.21473(15) 0.85790(12) 0.0180(3) Uani 1 1 d . . .
H29A H -0.2101 0.2356 0.9089 0.027 Uiso 1 1 calc R . .
H29B H -0.1884 0.1270 0.8539 0.027 Uiso 1 1 calc R . .
H29C H -0.1959 0.2371 0.8011 0.027 Uiso 1 1 calc R . .
C30 C 0.01656(17) 0.42222(14) 0.87796(11) 0.0176(3) Uani 1 1 d . . .
H30A H -0.0276 0.4428 0.9290 0.026 Uiso 1 1 calc R . .
H30B H -0.0157 0.4420 0.8209 0.026 Uiso 1 1 calc R . .
H30C H 0.1126 0.4691 0.8868 0.026 Uiso 1 1 calc R . .
C31 C 0.03325(16) 0.24584(14) 0.53079(10) 0.0137(3) Uani 1 1 d . . .
C32 C 0.11477(17) 0.19717(15) 0.47045(11) 0.0166(3) Uani 1 1 d . . .
H32A H 0.2093 0.2414 0.4882 0.025 Uiso 1 1 calc R . .
H32B H 0.0987 0.2088 0.4066 0.025 Uiso 1 1 calc R . .
H32C H 0.0885 0.1102 0.4780 0.025 Uiso 1 1 calc R . .
C33 C 0.05602(18) 0.37597(15) 0.50947(11) 0.0181(3) Uani 1 1 d . . .
H33A H 0.0029 0.4053 0.5485 0.027 Uiso 1 1 calc R . .
H33B H 0.0296 0.3765 0.4454 0.027 Uiso 1 1 calc R . .
H33C H 0.1501 0.4293 0.5209 0.027 Uiso 1 1 calc R . .
C34 C -0.11522(16) 0.16414(16) 0.51074(12) 0.0193(3) Uani 1 1 d . . .
H34A H -0.1328 0.0810 0.5263 0.029 Uiso 1 1 calc R . .
H34B H -0.1386 0.1633 0.4459 0.029 Uiso 1 1 calc R . .
H34C H -0.1686 0.1962 0.5472 0.029 Uiso 1 1 calc R . .
C35 C 0.31696(15) 0.42086(14) 0.83139(11) 0.0124(3) Uani 1 1 d . . .
C36 C 0.34087(15) 0.42260(14) 0.63791(11) 0.0133(3) Uani 1 1 d . . .
C37 C 0.35462(16) 0.24546(15) 0.72726(12) 0.0185(3) Uani 1 1 d . . .
C38 C 0.24045(16) 0.56875(14) 0.71851(11) 0.0137(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C38 1.7611(16) . ?
Fe1 C36 1.9257(16) . ?
Fe1 C35 1.9566(16) . ?
Fe1 C3 2.1354(15) . ?
Fe1 C2 2.1430(15) . ?
Fe1 C5 2.1437(16) . ?
Fe1 C1 2.1482(15) . ?
Fe1 C4 2.1797(15) . ?
Fe1 Fe2 2.5806(4) . ?
Fe2 C37 1.7544(17) . ?
Fe2 C35 1.9317(16) . ?
Fe2 C36 1.9596(16) . ?
Fe2 C22 2.0936(15) . ?
Fe2 C18 2.1531(15) . ?
Fe2 C20 2.1692(15) . ?
Fe2 C21 2.1881(15) . ?
Fe2 C19 2.2143(14) . ?
O1 C35 1.176(2) . ?
O2 C36 1.174(2) . ?
O3 C37 1.153(2) . ?
O4 C38 1.155(2) . ?
C1 C5 1.421(2) . ?
C1 C2 1.477(2) . ?
C1 C6 1.541(2) . ?
C2 C3 1.427(2) . ?
C2 C10 1.543(2) . ?
C3 C4 1.419(2) . ?
C4 C5 1.423(2) . ?
C4 C14 1.517(2) . ?
C6 C9 1.535(2) . ?
C6 C8 1.538(2) . ?
C6 C7 1.539(2) . ?
C10 C13 1.538(2) . ?
C10 C12 1.543(2) . ?
C10 C11 1.546(2) . ?
C14 C15 1.532(2) . ?
C14 C17 1.533(2) . ?
C14 C16 1.542(2) . ?
C18 C19 1.444(2) . ?
C18 C22 1.451(2) . ?
C18 C23 1.540(2) . ?
C19 C20 1.439(2) . ?
C19 C27 1.542(2) . ?
C20 C21 1.415(2) . ?
C21 C22 1.414(2) . ?
C21 C31 1.515(2) . ?
C23 C24 1.534(2) . ?
C23 C25 1.539(2) . ?
C23 C26 1.546(2) . ?
C27 C28 1.533(2) . ?
C27 C30 1.541(2) . ?
C27 C29 1.546(2) . ?
C31 C33 1.533(2) . ?
C31 C32 1.533(2) . ?
C31 C34 1.543(2) . ?

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
C38 Fe1 C36 92.67(7) . . ?
C38 Fe1 C35 99.59(7) . . ?
C36 Fe1 C35 95.37(7) . . ?
C38 Fe1 C3 120.68(6) . . ?
C36 Fe1 C3 88.53(6) . . ?
C35 Fe1 C3 139.35(6) . . ?
C38 Fe1 C2 89.71(6) . . ?
C36 Fe1 C2 114.74(6) . . ?
C35 Fe1 C2 148.11(6) . . ?
C3 Fe1 C2 38.96(5) . . ?
C38 Fe1 C5 131.11(7) . . ?
C36 Fe1 C5 135.44(6) . . ?
C35 Fe1 C5 86.11(6) . . ?
C3 Fe1 C5 64.10(6) . . ?
C2 Fe1 C5 65.38(6) . . ?
C38 Fe1 C1 95.26(6) . . ?
C36 Fe1 C1 153.49(6) . . ?
C35 Fe1 C1 108.13(6) . . ?
C3 Fe1 C1 65.71(6) . . ?
C2 Fe1 C1 40.26(6) . . ?
C5 Fe1 C1 38.66(6) . . ?
C38 Fe1 C4 155.23(6) . . ?
C36 Fe1 C4 98.53(6) . . ?
C35 Fe1 C4 101.26(6) . . ?
C3 Fe1 C4 38.39(6) . . ?
C2 Fe1 C4 65.54(6) . . ?
C5 Fe1 C4 38.42(6) . . ?
C1 Fe1 C4 65.55(6) . . ?
C38 Fe1 Fe2 89.15(5) . . ?
C36 Fe1 Fe2 48.95(5) . . ?
C35 Fe1 Fe2 48.01(5) . . ?
C3 Fe1 Fe2 130.82(4) . . ?
C2 Fe1 Fe2 163.54(4) . . ?
C5 Fe1 Fe2 126.11(4) . . ?
C1 Fe1 Fe2 156.12(4) . . ?
C4 Fe1 Fe2 114.82(4) . . ?
C37 Fe2 C35 94.56(7) . . ?
C37 Fe2 C36 89.36(7) . . ?
C35 Fe2 C36 95.08(7) . . ?
C37 Fe2 C22 89.86(7) . . ?
C35 Fe2 C22 149.43(6) . . ?
C36 Fe2 C22 115.24(6) . . ?
C37 Fe2 C18 93.08(7) . . ?
C35 Fe2 C18 109.54(6) . . ?
C36 Fe2 C18 154.96(6) . . ?
C22 Fe2 C18 39.94(6) . . ?
C37 Fe2 C20 153.26(7) . . ?
C35 Fe2 C20 106.19(6) . . ?
C36 Fe2 C20 105.05(6) . . ?
C22 Fe2 C20 63.71(6) . . ?
C18 Fe2 C20 64.42(6) . . ?
C37 Fe2 C21 121.22(7) . . ?
C35 Fe2 C21 143.65(6) . . ?
C36 Fe2 C21 91.77(6) . . ?
C22 Fe2 C21 38.49(6) . . ?
C18 Fe2 C21 65.77(6) . . ?
C20 Fe2 C21 37.89(5) . . ?
C37 Fe2 C19 128.19(7) . . ?
C35 Fe2 C19 89.06(6) . . ?
C36 Fe2 C19 141.83(6) . . ?
C22 Fe2 C19 64.99(5) . . ?
C18 Fe2 C19 38.58(5) . . ?
C20 Fe2 C19 38.30(5) . . ?
C21 Fe2 C19 64.72(6) . . ?
C37 Fe2 Fe1 102.83(5) . . ?
C35 Fe2 Fe1 48.83(5) . . ?
C36 Fe2 Fe1 47.82(5) . . ?
C22 Fe2 Fe1 157.71(4) . . ?
C18 Fe2 Fe1 153.50(4) . . ?
C20 Fe2 Fe1 103.52(4) . . ?
C21 Fe2 Fe1 120.27(4) . . ?
C19 Fe2 Fe1 117.36(4) . . ?
C5 C1 C2 106.06(12) . . ?
C5 C1 C6 120.11(14) . . ?
C2 C1 C6 133.11(13) . . ?
C5 C1 Fe1 70.50(9) . . ?
C2 C1 Fe1 69.68(8) . . ?
C6 C1 Fe1 131.61(10) . . ?
C3 C2 C1 106.32(12) . . ?
C3 C2 C10 117.57(13) . . ?
C1 C2 C10 135.07(13) . . ?
C3 C2 Fe1 70.23(8) . . ?
C1 C2 Fe1 70.06(8) . . ?
C10 C2 Fe1 132.78(11) . . ?
C4 C3 C2 110.61(13) . . ?
C4 C3 Fe1 72.49(8) . . ?
C2 C3 Fe1 70.81(8) . . ?
C3 C4 C5 106.05(13) . . ?
C3 C4 C14 126.83(13) . . ?
C5 C4 C14 125.30(14) . . ?
C3 C4 Fe1 69.11(8) . . ?
C5 C4 Fe1 69.42(8) . . ?
C14 C4 Fe1 137.89(10) . . ?
C1 C5 C4 110.95(13) . . ?
C1 C5 Fe1 70.84(9) . . ?
C4 C5 Fe1 72.16(9) . . ?
C9 C6 C8 105.73(13) . . ?
C9 C6 C7 111.21(13) . . ?
C8 C6 C7 107.12(13) . . ?
C9 C6 C1 115.47(13) . . ?
C8 C6 C1 109.95(13) . . ?
C7 C6 C1 107.10(12) . . ?
C13 C10 C12 106.64(13) . . ?
C13 C10 C2 117.44(13) . . ?
C12 C10 C2 110.41(13) . . ?
C13 C10 C11 107.63(13) . . ?
C12 C10 C11 108.60(14) . . ?
C2 C10 C11 105.85(13) . . ?
C4 C14 C15 110.80(12) . . ?
C4 C14 C17 111.80(13) . . ?
C15 C14 C17 111.21(13) . . ?
C4 C14 C16 105.83(12) . . ?
C15 C14 C16 108.41(13) . . ?
C17 C14 C16 108.57(13) . . ?
C19 C18 C22 106.28(13) . . ?
C19 C18 C23 132.58(13) . . ?
C22 C18 C23 120.45(13) . . ?
C19 C18 Fe2 73.00(8) . . ?
C22 C18 Fe2 67.82(8) . . ?
C23 C18 Fe2 130.47(11) . . ?
C20 C19 C18 106.14(12) . . ?
C20 C19 C27 117.80(13) . . ?
C18 C19 C27 134.46(13) . . ?
C20 C19 Fe2 69.16(8) . . ?
C18 C19 Fe2 68.42(8) . . ?
C27 C19 Fe2 137.46(10) . . ?
C21 C20 C19 111.35(13) . . ?
C21 C20 Fe2 71.78(8) . . ?
C19 C20 Fe2 72.55(8) . . ?
C22 C21 C20 105.41(13) . . ?
C22 C21 C31 126.55(14) . . ?
C20 C21 C31 126.90(14) . . ?
C22 C21 Fe2 67.14(8) . . ?
C20 C21 Fe2 70.33(9) . . ?
C31 C21 Fe2 135.98(10) . . ?
C21 C22 C18 110.67(13) . . ?
C21 C22 Fe2 74.37(9) . . ?
C18 C22 Fe2 72.24(8) . . ?
C24 C23 C25 106.68(13) . . ?
C24 C23 C18 114.00(13) . . ?
C25 C23 C18 110.95(13) . . ?
C24 C23 C26 111.26(13) . . ?
C25 C23 C26 105.54(13) . . ?
C18 C23 C26 108.09(13) . . ?
C28 C27 C30 106.15(13) . . ?
C28 C27 C19 117.83(13) . . ?
C30 C27 C19 111.02(12) . . ?
C28 C27 C29 108.67(13) . . ?
C30 C27 C29 107.72(13) . . ?
C19 C27 C29 105.08(13) . . ?
C21 C31 C33 112.40(13) . . ?
C21 C31 C32 110.80(13) . . ?
C33 C31 C32 110.71(13) . . ?
C21 C31 C34 105.96(12) . . ?
C33 C31 C34 108.06(13) . . ?
C32 C31 C34 108.69(13) . . ?
O1 C35 Fe2 138.76(12) . . ?
O1 C35 Fe1 137.93(12) . . ?
Fe2 C35 Fe1 83.16(6) . . ?
O2 C36 Fe1 138.22(13) . . ?
O2 C36 Fe2 138.44(13) . . ?
Fe1 C36 Fe2 83.24(6) . . ?
O3 C37 Fe2 174.16(15) . . ?
O4 C38 Fe1 175.46(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
C38 Fe1 Fe2 C37 171.47(8) . . . . ?
C36 Fe1 Fe2 C37 77.19(9) . . . . ?
C35 Fe1 Fe2 C37 -84.79(8) . . . . ?
C3 Fe1 Fe2 C37 40.06(8) . . . . ?
C2 Fe1 Fe2 C37 85.39(16) . . . . ?
C5 Fe1 Fe2 C37 -45.11(8) . . . . ?
C1 Fe1 Fe2 C37 -87.40(12) . . . . ?
C4 Fe1 Fe2 C37 -2.08(8) . . . . ?
C38 Fe1 Fe2 C35 -103.74(8) . . . . ?
C36 Fe1 Fe2 C35 161.98(9) . . . . ?
C3 Fe1 Fe2 C35 124.85(8) . . . . ?
C2 Fe1 Fe2 C35 170.18(16) . . . . ?
C5 Fe1 Fe2 C35 39.68(8) . . . . ?
C1 Fe1 Fe2 C35 -2.61(12) . . . . ?
C4 Fe1 Fe2 C35 82.71(7) . . . . ?
C38 Fe1 Fe2 C36 94.28(8) . . . . ?
C35 Fe1 Fe2 C36 -161.98(9) . . . . ?
C3 Fe1 Fe2 C36 -37.13(8) . . . . ?
C2 Fe1 Fe2 C36 8.20(16) . . . . ?
C5 Fe1 Fe2 C36 -122.30(8) . . . . ?
C1 Fe1 Fe2 C36 -164.59(12) . . . . ?
C4 Fe1 Fe2 C36 -79.27(8) . . . . ?
C38 Fe1 Fe2 C22 48.18(12) . . . . ?
C36 Fe1 Fe2 C22 -46.10(12) . . . . ?
C35 Fe1 Fe2 C22 151.92(12) . . . . ?
C3 Fe1 Fe2 C22 -83.23(12) . . . . ?
C2 Fe1 Fe2 C22 -37.90(18) . . . . ?
C5 Fe1 Fe2 C22 -168.39(12) . . . . ?
C1 Fe1 Fe2 C22 149.31(15) . . . . ?
C4 Fe1 Fe2 C22 -125.37(12) . . . . ?
C38 Fe1 Fe2 C18 -63.05(11) . . . . ?
C36 Fe1 Fe2 C18 -157.33(11) . . . . ?
C35 Fe1 Fe2 C18 40.69(11) . . . . ?
C3 Fe1 Fe2 C18 165.54(11) . . . . ?
C2 Fe1 Fe2 C18 -149.13(17) . . . . ?
C5 Fe1 Fe2 C18 80.37(11) . . . . ?
C1 Fe1 Fe2 C18 38.08(14) . . . . ?
C4 Fe1 Fe2 C18 123.40(10) . . . . ?
C38 Fe1 Fe2 C20 -3.91(7) . . . . ?
C36 Fe1 Fe2 C20 -98.19(7) . . . . ?
C35 Fe1 Fe2 C20 99.83(7) . . . . ?
C3 Fe1 Fe2 C20 -135.32(7) . . . . ?
C2 Fe1 Fe2 C20 -89.99(15) . . . . ?
C5 Fe1 Fe2 C20 139.51(6) . . . . ?
C1 Fe1 Fe2 C20 97.22(11) . . . . ?
C4 Fe1 Fe2 C20 -177.46(6) . . . . ?
C38 Fe1 Fe2 C21 33.01(7) . . . . ?
C36 Fe1 Fe2 C21 -61.27(8) . . . . ?
C35 Fe1 Fe2 C21 136.75(7) . . . . ?
C3 Fe1 Fe2 C21 -98.40(7) . . . . ?
C2 Fe1 Fe2 C21 -53.07(15) . . . . ?
C5 Fe1 Fe2 C21 176.44(6) . . . . ?
C1 Fe1 Fe2 C21 134.14(11) . . . . ?
C4 Fe1 Fe2 C21 -140.54(6) . . . . ?
C38 Fe1 Fe2 C19 -42.24(7) . . . . ?
C36 Fe1 Fe2 C19 -136.52(8) . . . . ?
C35 Fe1 Fe2 C19 61.50(7) . . . . ?
C3 Fe1 Fe2 C19 -173.65(7) . . . . ?
C2 Fe1 Fe2 C19 -128.32(15) . . . . ?
C5 Fe1 Fe2 C19 101.18(7) . . . . ?
C1 Fe1 Fe2 C19 58.89(11) . . . . ?
C4 Fe1 Fe2 C19 144.21(6) . . . . ?
C38 Fe1 C1 C5 160.33(10) . . . . ?
C36 Fe1 C1 C5 -92.84(16) . . . . ?
C35 Fe1 C1 C5 58.44(10) . . . . ?
C3 Fe1 C1 C5 -78.29(9) . . . . ?
C2 Fe1 C1 C5 -116.37(12) . . . . ?
C4 Fe1 C1 C5 -35.97(9) . . . . ?
Fe2 Fe1 C1 C5 60.48(14) . . . . ?
C38 Fe1 C1 C2 -83.30(9) . . . . ?
C36 Fe1 C1 C2 23.53(17) . . . . ?
C35 Fe1 C1 C2 174.80(8) . . . . ?
C3 Fe1 C1 C2 38.08(8) . . . . ?
C5 Fe1 C1 C2 116.37(12) . . . . ?
C4 Fe1 C1 C2 80.40(9) . . . . ?
Fe2 Fe1 C1 C2 176.84(8) . . . . ?
C38 Fe1 C1 C6 46.93(15) . . . . ?
C36 Fe1 C1 C6 153.75(14) . . . . ?
C35 Fe1 C1 C6 -54.97(15) . . . . ?
C3 Fe1 C1 C6 168.30(16) . . . . ?
C2 Fe1 C1 C6 130.22(18) . . . . ?
C5 Fe1 C1 C6 -113.41(18) . . . . ?
C4 Fe1 C1 C6 -149.38(16) . . . . ?
Fe2 Fe1 C1 C6 -52.9(2) . . . . ?
C5 C1 C2 C3 0.26(16) . . . . ?
C6 C1 C2 C3 170.20(15) . . . . ?
Fe1 C1 C2 C3 -61.24(10) . . . . ?
C5 C1 C2 C10 -167.25(16) . . . . ?
C6 C1 C2 C10 2.7(3) . . . . ?
Fe1 C1 C2 C10 131.25(18) . . . . ?
C5 C1 C2 Fe1 61.50(10) . . . . ?
C6 C1 C2 Fe1 -128.56(17) . . . . ?
C38 Fe1 C2 C3 -144.87(10) . . . . ?
C36 Fe1 C2 C3 -52.07(11) . . . . ?
C35 Fe1 C2 C3 107.24(13) . . . . ?
C5 Fe1 C2 C3 78.61(9) . . . . ?
C1 Fe1 C2 C3 116.62(12) . . . . ?
C4 Fe1 C2 C3 36.20(9) . . . . ?
Fe2 Fe1 C2 C3 -58.87(18) . . . . ?
C38 Fe1 C2 C1 98.51(9) . . . . ?
C36 Fe1 C2 C1 -168.69(9) . . . . ?
C35 Fe1 C2 C1 -9.38(15) . . . . ?
C3 Fe1 C2 C1 -116.62(12) . . . . ?
C5 Fe1 C2 C1 -38.00(8) . . . . ?
C4 Fe1 C2 C1 -80.41(9) . . . . ?
Fe2 Fe1 C2 C1 -175.49(11) . . . . ?
C38 Fe1 C2 C10 -35.15(15) . . . . ?
C36 Fe1 C2 C10 57.65(15) . . . . ?
C35 Fe1 C2 C10 -143.04(14) . . . . ?
C3 Fe1 C2 C10 109.72(17) . . . . ?
C5 Fe1 C2 C10 -171.67(16) . . . . ?
C1 Fe1 C2 C10 -133.66(18) . . . . ?
C4 Fe1 C2 C10 145.92(15) . . . . ?
Fe2 Fe1 C2 C10 50.9(2) . . . . ?
C1 C2 C3 C4 -0.76(17) . . . . ?
C10 C2 C3 C4 169.32(13) . . . . ?
Fe1 C2 C3 C4 -61.89(11) . . . . ?
C1 C2 C3 Fe1 61.13(10) . . . . ?
C10 C2 C3 Fe1 -128.79(13) . . . . ?
C38 Fe1 C3 C4 162.03(9) . . . . ?
C36 Fe1 C3 C4 -105.74(9) . . . . ?
C35 Fe1 C3 C4 -9.21(14) . . . . ?
C2 Fe1 C3 C4 120.04(13) . . . . ?
C5 Fe1 C3 C4 37.85(9) . . . . ?
C1 Fe1 C3 C4 80.70(9) . . . . ?
Fe2 Fe1 C3 C4 -78.65(9) . . . . ?
C38 Fe1 C3 C2 41.99(11) . . . . ?
C36 Fe1 C3 C2 134.22(10) . . . . ?
C35 Fe1 C3 C2 -129.24(11) . . . . ?
C5 Fe1 C3 C2 -82.18(9) . . . . ?
C1 Fe1 C3 C2 -39.34(9) . . . . ?
C4 Fe1 C3 C2 -120.04(13) . . . . ?
Fe2 Fe1 C3 C2 161.31(7) . . . . ?
C2 C3 C4 C5 0.95(17) . . . . ?
Fe1 C3 C4 C5 -59.92(10) . . . . ?
C2 C3 C4 C14 -164.20(14) . . . . ?
Fe1 C3 C4 C14 134.93(15) . . . . ?
C2 C3 C4 Fe1 60.87(11) . . . . ?
C38 Fe1 C4 C3 -39.29(19) . . . . ?
C36 Fe1 C4 C3 76.64(9) . . . . ?
C35 Fe1 C4 C3 173.90(9) . . . . ?
C2 Fe1 C4 C3 -36.73(9) . . . . ?
C5 Fe1 C4 C3 -117.34(12) . . . . ?
C1 Fe1 C4 C3 -81.15(9) . . . . ?
Fe2 Fe1 C4 C3 125.16(8) . . . . ?
C38 Fe1 C4 C5 78.05(18) . . . . ?
C36 Fe1 C4 C5 -166.01(9) . . . . ?
C35 Fe1 C4 C5 -68.76(10) . . . . ?
C3 Fe1 C4 C5 117.34(12) . . . . ?
C2 Fe1 C4 C5 80.62(9) . . . . ?
C1 Fe1 C4 C5 36.19(9) . . . . ?
Fe2 Fe1 C4 C5 -117.50(8) . . . . ?
C38 Fe1 C4 C14 -161.61(16) . . . . ?
C36 Fe1 C4 C14 -45.67(17) . . . . ?
C35 Fe1 C4 C14 51.58(17) . . . . ?
C3 Fe1 C4 C14 -122.3(2) . . . . ?
C2 Fe1 C4 C14 -159.04(18) . . . . ?
C5 Fe1 C4 C14 120.3(2) . . . . ?
C1 Fe1 C4 C14 156.53(18) . . . . ?
Fe2 Fe1 C4 C14 2.85(17) . . . . ?
C2 C1 C5 C4 0.32(17) . . . . ?
C6 C1 C5 C4 -171.20(13) . . . . ?
Fe1 C1 C5 C4 61.29(11) . . . . ?
C2 C1 C5 Fe1 -60.97(10) . . . . ?
C6 C1 C5 Fe1 127.52(13) . . . . ?
C3 C4 C5 C1 -0.78(17) . . . . ?
C14 C4 C5 C1 164.66(14) . . . . ?
Fe1 C4 C5 C1 -60.50(11) . . . . ?
C3 C4 C5 Fe1 59.72(10) . . . . ?
C14 C4 C5 Fe1 -134.84(14) . . . . ?
C38 Fe1 C5 C1 -26.41(13) . . . . ?
C36 Fe1 C5 C1 140.55(10) . . . . ?
C35 Fe1 C5 C1 -125.74(9) . . . . ?
C3 Fe1 C5 C1 82.81(9) . . . . ?
C2 Fe1 C5 C1 39.56(9) . . . . ?
C4 Fe1 C5 C1 120.64(13) . . . . ?
Fe2 Fe1 C5 C1 -154.15(7) . . . . ?
C38 Fe1 C5 C4 -147.04(10) . . . . ?
C36 Fe1 C5 C4 19.92(13) . . . . ?
C35 Fe1 C5 C4 113.62(9) . . . . ?
C3 Fe1 C5 C4 -37.82(8) . . . . ?
C2 Fe1 C5 C4 -81.08(9) . . . . ?
C1 Fe1 C5 C4 -120.64(13) . . . . ?
Fe2 Fe1 C5 C4 85.22(9) . . . . ?
C5 C1 C6 C9 -129.39(15) . . . . ?
C2 C1 C6 C9 61.8(2) . . . . ?
Fe1 C1 C6 C9 -39.5(2) . . . . ?
C5 C1 C6 C8 -9.9(2) . . . . ?
C2 C1 C6 C8 -178.70(15) . . . . ?
Fe1 C1 C6 C8 80.04(17) . . . . ?
C5 C1 C6 C7 106.16(16) . . . . ?
C2 C1 C6 C7 -62.6(2) . . . . ?
Fe1 C1 C6 C7 -163.90(12) . . . . ?
C3 C2 C10 C13 165.88(14) . . . . ?
C1 C2 C10 C13 -27.7(2) . . . . ?
Fe1 C2 C10 C13 77.98(18) . . . . ?
C3 C2 C10 C12 43.37(18) . . . . ?
C1 C2 C10 C12 -150.18(17) . . . . ?
Fe1 C2 C10 C12 -44.53(19) . . . . ?
C3 C2 C10 C11 -73.98(17) . . . . ?
C1 C2 C10 C11 92.48(19) . . . . ?
Fe1 C2 C10 C11 -161.87(12) . . . . ?
C3 C4 C14 C15 -162.73(15) . . . . ?
C5 C4 C14 C15 34.8(2) . . . . ?
Fe1 C4 C14 C15 -63.3(2) . . . . ?
C3 C4 C14 C17 -38.1(2) . . . . ?
C5 C4 C14 C17 159.50(14) . . . . ?
Fe1 C4 C14 C17 61.4(2) . . . . ?
C3 C4 C14 C16 79.96(19) . . . . ?
C5 C4 C14 C16 -82.48(18) . . . . ?
Fe1 C4 C14 C16 179.41(13) . . . . ?
C37 Fe2 C18 C19 157.73(10) . . . . ?
C35 Fe2 C18 C19 61.78(10) . . . . ?
C36 Fe2 C18 C19 -107.16(15) . . . . ?
C22 Fe2 C18 C19 -116.18(12) . . . . ?
C20 Fe2 C18 C19 -37.32(8) . . . . ?
C21 Fe2 C18 C19 -79.25(9) . . . . ?
Fe1 Fe2 C18 C19 30.40(14) . . . . ?
C37 Fe2 C18 C22 -86.09(10) . . . . ?
C35 Fe2 C18 C22 177.96(9) . . . . ?
C36 Fe2 C18 C22 9.01(18) . . . . ?
C20 Fe2 C18 C22 78.86(9) . . . . ?
C21 Fe2 C18 C22 36.93(8) . . . . ?
C19 Fe2 C18 C22 116.18(12) . . . . ?
Fe1 Fe2 C18 C22 146.58(9) . . . . ?
C37 Fe2 C18 C23 25.72(15) . . . . ?
C35 Fe2 C18 C23 -70.23(14) . . . . ?
C36 Fe2 C18 C23 120.83(16) . . . . ?
C22 Fe2 C18 C23 111.81(16) . . . . ?
C20 Fe2 C18 C23 -169.33(15) . . . . ?
C21 Fe2 C18 C23 148.74(15) . . . . ?
C19 Fe2 C18 C23 -132.01(18) . . . . ?
Fe1 Fe2 C18 C23 -101.61(14) . . . . ?
C22 C18 C19 C20 -0.82(16) . . . . ?
C23 C18 C19 C20 -171.00(15) . . . . ?
Fe2 C18 C19 C20 59.15(10) . . . . ?
C22 C18 C19 C27 163.81(16) . . . . ?
C23 C18 C19 C27 -6.4(3) . . . . ?
Fe2 C18 C19 C27 -136.22(18) . . . . ?
C22 C18 C19 Fe2 -59.97(10) . . . . ?
C23 C18 C19 Fe2 129.85(17) . . . . ?
C37 Fe2 C19 C20 -146.85(10) . . . . ?
C35 Fe2 C19 C20 118.09(9) . . . . ?
C36 Fe2 C19 C20 21.07(14) . . . . ?
C22 Fe2 C19 C20 -78.59(9) . . . . ?
C18 Fe2 C19 C20 -118.07(12) . . . . ?
C21 Fe2 C19 C20 -35.88(8) . . . . ?
Fe1 Fe2 C19 C20 76.66(9) . . . . ?
C37 Fe2 C19 C18 -28.78(12) . . . . ?
C35 Fe2 C19 C18 -123.84(9) . . . . ?
C36 Fe2 C19 C18 139.13(11) . . . . ?
C22 Fe2 C19 C18 39.48(9) . . . . ?
C20 Fe2 C19 C18 118.07(12) . . . . ?
C21 Fe2 C19 C18 82.19(9) . . . . ?
Fe1 Fe2 C19 C18 -165.27(7) . . . . ?
C37 Fe2 C19 C27 104.30(16) . . . . ?
C35 Fe2 C19 C27 9.24(16) . . . . ?
C36 Fe2 C19 C27 -87.78(18) . . . . ?
C22 Fe2 C19 C27 172.56(17) . . . . ?
C18 Fe2 C19 C27 133.08(19) . . . . ?
C20 Fe2 C19 C27 -108.85(18) . . . . ?
C21 Fe2 C19 C27 -144.73(17) . . . . ?
Fe1 Fe2 C19 C27 -32.19(17) . . . . ?
C18 C19 C20 C21 2.97(17) . . . . ?
C27 C19 C20 C21 -164.68(13) . . . . ?
Fe2 C19 C20 C21 61.65(11) . . . . ?
C18 C19 C20 Fe2 -58.67(10) . . . . ?
C27 C19 C20 Fe2 133.67(13) . . . . ?
C37 Fe2 C20 C21 -47.58(19) . . . . ?
C35 Fe2 C20 C21 172.93(9) . . . . ?
C36 Fe2 C20 C21 72.94(10) . . . . ?
C22 Fe2 C20 C21 -38.13(9) . . . . ?
C18 Fe2 C20 C21 -82.76(9) . . . . ?
C19 Fe2 C20 C21 -120.36(12) . . . . ?
Fe1 Fe2 C20 C21 122.36(8) . . . . ?
C37 Fe2 C20 C19 72.77(18) . . . . ?
C35 Fe2 C20 C19 -66.71(9) . . . . ?
C36 Fe2 C20 C19 -166.70(9) . . . . ?
C22 Fe2 C20 C19 82.22(9) . . . . ?
C18 Fe2 C20 C19 37.59(8) . . . . ?
C21 Fe2 C20 C19 120.36(12) . . . . ?
Fe1 Fe2 C20 C19 -117.28(8) . . . . ?
C19 C20 C21 C22 -3.88(17) . . . . ?
Fe2 C20 C21 C22 58.23(10) . . . . ?
C19 C20 C21 C31 164.53(14) . . . . ?
Fe2 C20 C21 C31 -133.36(15) . . . . ?
C19 C20 C21 Fe2 -62.11(11) . . . . ?
C37 Fe2 C21 C22 39.94(11) . . . . ?
C35 Fe2 C21 C22 -128.70(11) . . . . ?
C36 Fe2 C21 C22 130.27(9) . . . . ?
C18 Fe2 C21 C22 -38.29(9) . . . . ?
C20 Fe2 C21 C22 -117.20(12) . . . . ?
C19 Fe2 C21 C22 -80.94(9) . . . . ?
Fe1 Fe2 C21 C22 170.82(7) . . . . ?
C37 Fe2 C21 C20 157.14(10) . . . . ?
C35 Fe2 C21 C20 -11.50(14) . . . . ?
C36 Fe2 C21 C20 -112.53(9) . . . . ?
C22 Fe2 C21 C20 117.20(12) . . . . ?
C18 Fe2 C21 C20 78.90(9) . . . . ?
C19 Fe2 C21 C20 36.26(8) . . . . ?
Fe1 Fe2 C21 C20 -71.98(9) . . . . ?
C37 Fe2 C21 C31 -79.64(17) . . . . ?
C35 Fe2 C21 C31 111.71(16) . . . . ?
C36 Fe2 C21 C31 10.69(16) . . . . ?
C22 Fe2 C21 C31 -119.59(19) . . . . ?
C18 Fe2 C21 C31 -157.88(17) . . . . ?
C20 Fe2 C21 C31 123.21(19) . . . . ?
C19 Fe2 C21 C31 159.47(17) . . . . ?
Fe1 Fe2 C21 C31 51.23(16) . . . . ?
C20 C21 C22 C18 3.31(17) . . . . ?
C31 C21 C22 C18 -165.15(14) . . . . ?
Fe2 C21 C22 C18 63.63(10) . . . . ?
C20 C21 C22 Fe2 -60.32(10) . . . . ?
C31 C21 C22 Fe2 131.22(15) . . . . ?
C19 C18 C22 C21 -1.57(17) . . . . ?
C23 C18 C22 C21 170.06(13) . . . . ?
Fe2 C18 C22 C21 -64.96(11) . . . . ?
C19 C18 C22 Fe2 63.39(10) . . . . ?
C23 C18 C22 Fe2 -124.98(13) . . . . ?
C37 Fe2 C22 C21 -146.70(10) . . . . ?
C35 Fe2 C22 C21 114.55(13) . . . . ?
C36 Fe2 C22 C21 -57.47(10) . . . . ?
C18 Fe2 C22 C21 118.33(12) . . . . ?
C20 Fe2 C22 C21 37.54(8) . . . . ?
C19 Fe2 C22 C21 80.19(9) . . . . ?
Fe1 Fe2 C22 C21 -21.29(16) . . . . ?
C37 Fe2 C22 C18 94.97(10) . . . . ?
C35 Fe2 C22 C18 -3.78(16) . . . . ?
C36 Fe2 C22 C18 -175.80(9) . . . . ?
C20 Fe2 C22 C18 -80.79(9) . . . . ?
C21 Fe2 C22 C18 -118.33(12) . . . . ?
C19 Fe2 C22 C18 -38.14(8) . . . . ?
Fe1 Fe2 C22 C18 -139.62(10) . . . . ?
C19 C18 C23 C24 -64.5(2) . . . . ?
C22 C18 C23 C24 126.41(15) . . . . ?
Fe2 C18 C23 C24 40.66(19) . . . . ?
C19 C18 C23 C25 175.00(15) . . . . ?
C22 C18 C23 C25 5.9(2) . . . . ?
Fe2 C18 C23 C25 -79.81(17) . . . . ?
C19 C18 C23 C26 59.7(2) . . . . ?
C22 C18 C23 C26 -109.33(15) . . . . ?
Fe2 C18 C23 C26 164.92(11) . . . . ?
C20 C19 C27 C28 -161.74(14) . . . . ?
C18 C19 C27 C28 35.0(2) . . . . ?
Fe2 C19 C27 C28 -72.91(19) . . . . ?
C20 C19 C27 C30 -39.06(19) . . . . ?
C18 C19 C27 C30 157.67(16) . . . . ?
Fe2 C19 C27 C30 49.8(2) . . . . ?
C20 C19 C27 C29 77.12(16) . . . . ?
C18 C19 C27 C29 -86.2(2) . . . . ?
Fe2 C19 C27 C29 165.95(12) . . . . ?
C22 C21 C31 C33 -157.86(15) . . . . ?
C20 C21 C31 C33 36.1(2) . . . . ?
Fe2 C21 C31 C33 -63.78(19) . . . . ?
C22 C21 C31 C32 -33.4(2) . . . . ?
C20 C21 C31 C32 160.55(14) . . . . ?
Fe2 C21 C31 C32 60.68(19) . . . . ?
C22 C21 C31 C34 84.32(18) . . . . ?
C20 C21 C31 C34 -81.73(18) . . . . ?
Fe2 C21 C31 C34 178.41(12) . . . . ?
C37 Fe2 C35 O1 -72.74(19) . . . . ?
C36 Fe2 C35 O1 -162.51(18) . . . . ?
C22 Fe2 C35 O1 24.7(3) . . . . ?
C18 Fe2 C35 O1 22.2(2) . . . . ?
C20 Fe2 C35 O1 90.21(19) . . . . ?
C21 Fe2 C35 O1 97.5(2) . . . . ?
C19 Fe2 C35 O1 55.50(19) . . . . ?
Fe1 Fe2 C35 O1 -175.8(2) . . . . ?
C37 Fe2 C35 Fe1 103.07(7) . . . . ?
C36 Fe2 C35 Fe1 13.31(6) . . . . ?
C22 Fe2 C35 Fe1 -159.44(9) . . . . ?
C18 Fe2 C35 Fe1 -162.02(5) . . . . ?
C20 Fe2 C35 Fe1 -93.98(6) . . . . ?
C21 Fe2 C35 Fe1 -86.66(10) . . . . ?
C19 Fe2 C35 Fe1 -128.68(6) . . . . ?
C38 Fe1 C35 O1 -104.04(18) . . . . ?
C36 Fe1 C35 O1 162.33(18) . . . . ?
C3 Fe1 C35 O1 68.3(2) . . . . ?
C2 Fe1 C35 O1 1.1(3) . . . . ?
C5 Fe1 C35 O1 27.02(18) . . . . ?
C1 Fe1 C35 O1 -5.2(2) . . . . ?
C4 Fe1 C35 O1 62.51(19) . . . . ?
Fe2 Fe1 C35 O1 175.9(2) . . . . ?
C38 Fe1 C35 Fe2 80.08(7) . . . . ?
C36 Fe1 C35 Fe2 -13.55(6) . . . . ?
C3 Fe1 C35 Fe2 -107.56(8) . . . . ?
C2 Fe1 C35 Fe2 -174.75(8) . . . . ?
C5 Fe1 C35 Fe2 -148.86(6) . . . . ?
C1 Fe1 C35 Fe2 178.89(5) . . . . ?
C4 Fe1 C35 Fe2 -113.37(6) . . . . ?
C38 Fe1 C36 O2 97.0(2) . . . . ?
C35 Fe1 C36 O2 -163.15(19) . . . . ?
C3 Fe1 C36 O2 -23.69(19) . . . . ?
C2 Fe1 C36 O2 6.1(2) . . . . ?
C5 Fe1 C36 O2 -73.2(2) . . . . ?
C1 Fe1 C36 O2 -10.4(3) . . . . ?
C4 Fe1 C36 O2 -60.9(2) . . . . ?
Fe2 Fe1 C36 O2 -176.5(2) . . . . ?
C38 Fe1 C36 Fe2 -86.54(6) . . . . ?
C35 Fe1 C36 Fe2 13.35(6) . . . . ?
C3 Fe1 C36 Fe2 152.81(6) . . . . ?
C2 Fe1 C36 Fe2 -177.45(5) . . . . ?
C5 Fe1 C36 Fe2 103.26(8) . . . . ?
C1 Fe1 C36 Fe2 166.05(11) . . . . ?
C4 Fe1 C36 Fe2 115.62(6) . . . . ?
C37 Fe2 C36 O2 68.4(2) . . . . ?
C35 Fe2 C36 O2 162.96(19) . . . . ?
C22 Fe2 C36 O2 -21.1(2) . . . . ?
C18 Fe2 C36 O2 -27.5(3) . . . . ?
C20 Fe2 C36 O2 -88.75(19) . . . . ?
C21 Fe2 C36 O2 -52.77(19) . . . . ?
C19 Fe2 C36 O2 -102.1(2) . . . . ?
Fe1 Fe2 C36 O2 176.5(2) . . . . ?
C37 Fe2 C36 Fe1 -108.04(7) . . . . ?
C35 Fe2 C36 Fe1 -13.52(6) . . . . ?
C22 Fe2 C36 Fe1 162.41(5) . . . . ?
C18 Fe2 C36 Fe1 156.03(12) . . . . ?
C20 Fe2 C36 Fe1 94.76(6) . . . . ?
C21 Fe2 C36 Fe1 130.74(6) . . . . ?
C19 Fe2 C36 Fe1 81.43(10) . . . . ?
C35 Fe2 C37 O3 152.3(16) . . . . ?
C36 Fe2 C37 O3 -112.7(16) . . . . ?
C22 Fe2 C37 O3 2.6(16) . . . . ?
C18 Fe2 C37 O3 42.4(16) . . . . ?
C20 Fe2 C37 O3 11.0(17) . . . . ?
C21 Fe2 C37 O3 -21.0(17) . . . . ?
C19 Fe2 C37 O3 59.9(17) . . . . ?
Fe1 Fe2 C37 O3 -159.0(16) . . . . ?
C36 Fe1 C38 O4 -92.4(18) . . . . ?
C35 Fe1 C38 O4 171.7(18) . . . . ?
C3 Fe1 C38 O4 -2.6(18) . . . . ?
C2 Fe1 C38 O4 22.3(18) . . . . ?
C5 Fe1 C38 O4 78.4(18) . . . . ?
C1 Fe1 C38 O4 62.2(18) . . . . ?
C4 Fe1 C38 O4 24.6(19) . . . . ?
Fe2 Fe1 C38 O4 -141.3(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.063
