# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

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

data_mima32
_database_code_depnum_ccdc_archive 'CCDC 1432917'
_audit_update_record             
;
2015-10-23 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H49 Fe I N2'
_chemical_formula_weight         596.44

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   26.809(5)
_cell_length_b                   15.1557(16)
_cell_length_c                   16.959(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.93(2)
_cell_angle_gamma                90.00
_cell_volume                     5910.8(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5744
_cell_measurement_theta_min      3.4613
_cell_measurement_theta_max      78.9092

_exptl_crystal_description       tablet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2480
_exptl_absorpt_coefficient_mu    12.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4774
_exptl_absorpt_correction_T_max  0.7896
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;

_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            39142
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         70.07
_reflns_number_total             5623
_reflns_number_gt                4385
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_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)+(0.0471P)²+34.1744P] 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         5623
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.64744(3) 0.20125(5) 0.65285(5) 0.02036(19) Uani 1 1 d . . .
I I 0.681222(17) 0.04911(3) 0.60274(3) 0.03246(12) Uani 1 1 d . . .
N1 N 0.67362(19) 0.1127(3) 0.8405(3) 0.0221(9) Uani 1 1 d . . .
N2 N 0.7493(2) 0.1823(3) 0.8607(3) 0.0232(9) Uani 1 1 d . . .
C1 C 0.5684(2) 0.2564(3) 0.5209(4) 0.0213(11) Uani 1 1 d . . .
C2 C 0.6194(2) 0.3064(3) 0.5377(4) 0.0215(11) Uani 1 1 d . . .
C3 C 0.6382(2) 0.3549(3) 0.6211(4) 0.0251(11) Uani 1 1 d . . .
H3 H 0.6711 0.3928 0.6490 0.030 Uiso 1 1 calc R . .
C4 C 0.6014(2) 0.3388(3) 0.6558(4) 0.0232(11) Uani 1 1 d . . .
C5 C 0.5594(2) 0.2776(4) 0.5953(4) 0.0237(11) Uani 1 1 d . . .
H5 H 0.5293 0.2537 0.6028 0.028 Uiso 1 1 calc R . .
C6 C 0.5205(2) 0.2042(4) 0.4385(4) 0.0244(11) Uani 1 1 d . . .
C7 C 0.4711(3) 0.2695(4) 0.3786(5) 0.0386(15) Uani 1 1 d . . .
H7A H 0.4561 0.2955 0.4151 0.058 Uiso 1 1 calc R . .
H7B H 0.4398 0.2382 0.3258 0.058 Uiso 1 1 calc R . .
H7C H 0.4862 0.3164 0.3567 0.058 Uiso 1 1 calc R . .
C8 C 0.5391(3) 0.1560(4) 0.3775(4) 0.0323(13) Uani 1 1 d . . .
H8A H 0.5551 0.1987 0.3530 0.048 Uiso 1 1 calc R . .
H8B H 0.5052 0.1268 0.3266 0.048 Uiso 1 1 calc R . .
H8C H 0.5687 0.1118 0.4143 0.048 Uiso 1 1 calc R . .
C9 C 0.4950(3) 0.1310(4) 0.4707(4) 0.0356(14) Uani 1 1 d . . .
H9A H 0.5256 0.0886 0.5088 0.053 Uiso 1 1 calc R . .
H9B H 0.4636 0.1008 0.4170 0.053 Uiso 1 1 calc R . .
H9C H 0.4796 0.1573 0.5067 0.053 Uiso 1 1 calc R . .
C10 C 0.6455(3) 0.3265(4) 0.4774(4) 0.0276(12) Uani 1 1 d . . .
C11 C 0.6705(3) 0.2456(4) 0.4542(5) 0.0362(14) Uani 1 1 d . . .
H11A H 0.6825 0.2628 0.4107 0.054 Uiso 1 1 calc R . .
H11B H 0.6406 0.1996 0.4266 0.054 Uiso 1 1 calc R . .
H11C H 0.7042 0.2229 0.5106 0.054 Uiso 1 1 calc R . .
C12 C 0.6000(3) 0.3716(5) 0.3880(5) 0.0404(16) Uani 1 1 d . . .
H12A H 0.5863 0.4256 0.4027 0.061 Uiso 1 1 calc R . .
H12B H 0.5671 0.3316 0.3531 0.061 Uiso 1 1 calc R . .
H12C H 0.6174 0.3865 0.3512 0.061 Uiso 1 1 calc R . .
C13 C 0.6963(3) 0.3914(5) 0.5265(5) 0.0405(16) Uani 1 1 d . . .
H13A H 0.6822 0.4472 0.5369 0.061 Uiso 1 1 calc R . .
H13B H 0.7135 0.4021 0.4884 0.061 Uiso 1 1 calc R . .
H13C H 0.7259 0.3664 0.5857 0.061 Uiso 1 1 calc R . .
C14 C 0.6016(3) 0.3853(4) 0.7357(4) 0.0276(12) Uani 1 1 d . . .
C15 C 0.5843(3) 0.3239(4) 0.7884(5) 0.0355(14) Uani 1 1 d . . .
H15A H 0.5457 0.2992 0.7464 0.053 Uiso 1 1 calc R . .
H15B H 0.5834 0.3570 0.8373 0.053 Uiso 1 1 calc R . .
H15C H 0.6127 0.2759 0.8156 0.053 Uiso 1 1 calc R . .
C16 C 0.5569(3) 0.4611(4) 0.6939(5) 0.0390(15) Uani 1 1 d . . .
H16A H 0.5188 0.4371 0.6483 0.058 Uiso 1 1 calc R . .
H16B H 0.5695 0.5037 0.6642 0.058 Uiso 1 1 calc R . .
H16C H 0.5539 0.4907 0.7428 0.058 Uiso 1 1 calc R . .
C17 C 0.6616(3) 0.4236(4) 0.8026(4) 0.0330(13) Uani 1 1 d . . .
H17A H 0.6605 0.4536 0.8529 0.050 Uiso 1 1 calc R . .
H17B H 0.6723 0.4660 0.7703 0.050 Uiso 1 1 calc R . .
H17C H 0.6903 0.3759 0.8277 0.050 Uiso 1 1 calc R . .
C18 C 0.6931(2) 0.1614(3) 0.7947(4) 0.0204(10) Uani 1 1 d . . .
C19 C 0.7166(2) 0.1036(4) 0.9331(4) 0.0281(12) Uani 1 1 d . . .
H19 H 0.7132 0.0727 0.9789 0.034 Uiso 1 1 calc R . .
C20 C 0.7635(3) 0.1469(4) 0.9451(4) 0.0276(12) Uani 1 1 d . . .
H20 H 0.7997 0.1523 1.0010 0.033 Uiso 1 1 calc R . .
C21 C 0.6194(2) 0.0583(4) 0.8034(4) 0.0250(11) Uani 1 1 d . . .
C22 C 0.5769(2) 0.0800(4) 0.7022(4) 0.0296(13) Uani 1 1 d . . .
H22A H 0.5691 0.1436 0.6955 0.044 Uiso 1 1 calc R . .
H22B H 0.5404 0.0480 0.6810 0.044 Uiso 1 1 calc R . .
H22C H 0.5938 0.0624 0.6654 0.044 Uiso 1 1 calc R . .
C23 C 0.6379(3) -0.0384(4) 0.8126(4) 0.0310(13) Uani 1 1 d . . .
H23A H 0.6560 -0.0491 0.7759 0.046 Uiso 1 1 calc R . .
H23B H 0.6036 -0.0764 0.7905 0.046 Uiso 1 1 calc R . .
H23C H 0.6658 -0.0518 0.8773 0.046 Uiso 1 1 calc R . .
C24 C 0.5900(3) 0.0778(4) 0.8589(4) 0.0313(13) Uani 1 1 d . . .
H24A H 0.6161 0.0609 0.9232 0.047 Uiso 1 1 calc R . .
H24B H 0.5538 0.0439 0.8335 0.047 Uiso 1 1 calc R . .
H24C H 0.5813 0.1409 0.8554 0.047 Uiso 1 1 calc R . .
C25 C 0.7970(2) 0.2144(4) 0.8462(4) 0.0279(12) Uani 1 1 d . . .
C26 C 0.7725(3) 0.2655(4) 0.7571(4) 0.0335(14) Uani 1 1 d . . .
H26A H 0.7485 0.2262 0.7052 0.050 Uiso 1 1 calc R . .
H26B H 0.8045 0.2890 0.7511 0.050 Uiso 1 1 calc R . .
H26C H 0.7486 0.3144 0.7572 0.050 Uiso 1 1 calc R . .
C27 C 0.8296(3) 0.1335(4) 0.8426(5) 0.0371(15) Uani 1 1 d . . .
H27A H 0.8467 0.1017 0.9011 0.056 Uiso 1 1 calc R . .
H27B H 0.8606 0.1522 0.8317 0.056 Uiso 1 1 calc R . .
H27C H 0.8025 0.0946 0.7926 0.056 Uiso 1 1 calc R . .
C28 C 0.8373(3) 0.2757(5) 0.9263(5) 0.0401(15) Uani 1 1 d . . .
H28A H 0.8149 0.3261 0.9278 0.060 Uiso 1 1 calc R . .
H28B H 0.8687 0.2969 0.9177 0.060 Uiso 1 1 calc R . .
H28C H 0.8539 0.2432 0.9843 0.060 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 C18 2.151(5) . ?
Fe C1 2.307(5) . ?
Fe C2 2.327(5) . ?
Fe C5 2.345(5) . ?
Fe C3 2.374(5) . ?
Fe C4 2.436(5) . ?
Fe I 2.7658(9) . ?
N1 C18 1.354(7) . ?
N1 C19 1.398(7) . ?
N1 C21 1.499(7) . ?
N2 C18 1.374(7) . ?
N2 C20 1.387(7) . ?
N2 C25 1.503(7) . ?
C1 C5 1.437(8) . ?
C1 C2 1.458(8) . ?
C1 C6 1.543(8) . ?
C2 C3 1.435(8) . ?
C2 C10 1.539(8) . ?
C3 C4 1.405(8) . ?
C4 C5 1.413(8) . ?
C4 C14 1.525(8) . ?
C6 C9 1.542(8) . ?
C6 C8 1.543(8) . ?
C6 C7 1.543(8) . ?
C10 C13 1.533(9) . ?
C10 C12 1.534(9) . ?
C10 C11 1.542(8) . ?
C14 C15 1.519(9) . ?
C14 C17 1.527(8) . ?
C14 C16 1.545(8) . ?
C19 C20 1.337(8) . ?
C21 C23 1.528(8) . ?
C21 C22 1.530(8) . ?
C21 C24 1.536(8) . ?
C25 C26 1.515(8) . ?
C25 C27 1.525(8) . ?
C25 C28 1.538(8) . ?

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
C18 Fe C1 153.8(2) . . ?
C18 Fe C2 152.2(2) . . ?
C1 Fe C2 36.67(19) . . ?
C18 Fe C5 118.44(19) . . ?
C1 Fe C5 35.97(19) . . ?
C2 Fe C5 59.36(19) . . ?
C18 Fe C3 117.5(2) . . ?
C1 Fe C3 59.18(19) . . ?
C2 Fe C3 35.54(19) . . ?
C5 Fe C3 57.05(19) . . ?
C18 Fe C4 102.72(19) . . ?
C1 Fe C4 59.14(19) . . ?
C2 Fe C4 58.80(19) . . ?
C5 Fe C4 34.31(19) . . ?
C3 Fe C4 33.93(19) . . ?
C18 Fe I 91.26(14) . . ?
C1 Fe I 106.68(14) . . ?
C2 Fe I 109.21(14) . . ?
C5 Fe I 134.60(14) . . ?
C3 Fe I 139.50(14) . . ?
C4 Fe I 165.70(14) . . ?
C18 N1 C19 111.1(4) . . ?
C18 N1 C21 129.4(5) . . ?
C19 N1 C21 118.6(4) . . ?
C18 N2 C20 110.8(5) . . ?
C18 N2 C25 127.7(5) . . ?
C20 N2 C25 119.3(5) . . ?
C5 C1 C2 106.1(5) . . ?
C5 C1 C6 118.2(5) . . ?
C2 C1 C6 134.7(5) . . ?
C5 C1 Fe 73.4(3) . . ?
C2 C1 Fe 72.4(3) . . ?
C6 C1 Fe 127.9(4) . . ?
C3 C2 C1 106.1(5) . . ?
C3 C2 C10 120.3(5) . . ?
C1 C2 C10 132.5(5) . . ?
C3 C2 Fe 74.0(3) . . ?
C1 C2 Fe 71.0(3) . . ?
C10 C2 Fe 129.2(4) . . ?
C4 C3 C2 110.9(5) . . ?
C4 C3 Fe 75.4(3) . . ?
C2 C3 Fe 70.4(3) . . ?
C3 C4 C5 106.2(5) . . ?
C3 C4 C14 127.5(5) . . ?
C5 C4 C14 125.9(5) . . ?
C3 C4 Fe 70.6(3) . . ?
C5 C4 Fe 69.3(3) . . ?
C14 C4 Fe 130.0(4) . . ?
C4 C5 C1 110.6(5) . . ?
C4 C5 Fe 76.4(3) . . ?
C1 C5 Fe 70.6(3) . . ?
C9 C6 C1 111.2(5) . . ?
C9 C6 C8 104.5(5) . . ?
C1 C6 C8 116.4(5) . . ?
C9 C6 C7 108.0(5) . . ?
C1 C6 C7 107.4(5) . . ?
C8 C6 C7 109.0(5) . . ?
C13 C10 C12 106.5(5) . . ?
C13 C10 C2 110.3(5) . . ?
C12 C10 C2 109.9(5) . . ?
C13 C10 C11 105.6(5) . . ?
C12 C10 C11 109.4(5) . . ?
C2 C10 C11 114.7(5) . . ?
C15 C14 C4 112.2(5) . . ?
C15 C14 C17 108.6(5) . . ?
C4 C14 C17 111.0(5) . . ?
C15 C14 C16 109.0(5) . . ?
C4 C14 C16 106.8(5) . . ?
C17 C14 C16 109.3(5) . . ?
N1 C18 N2 104.1(5) . . ?
N1 C18 Fe 129.0(4) . . ?
N2 C18 Fe 126.9(4) . . ?
C20 C19 N1 106.9(5) . . ?
C19 C20 N2 107.2(5) . . ?
N1 C21 C23 107.0(4) . . ?
N1 C21 C22 110.8(4) . . ?
C23 C21 C22 109.7(5) . . ?
N1 C21 C24 109.2(5) . . ?
C23 C21 C24 111.3(5) . . ?
C22 C21 C24 108.9(5) . . ?
N2 C25 C26 111.0(5) . . ?
N2 C25 C27 107.4(5) . . ?
C26 C25 C27 109.6(5) . . ?
N2 C25 C28 108.8(5) . . ?
C26 C25 C28 108.7(5) . . ?
C27 C25 C28 111.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 Fe C1 C5 15.2(6) . . . . ?
C2 Fe C1 C5 -113.4(4) . . . . ?
C3 Fe C1 C5 -75.2(3) . . . . ?
C4 Fe C1 C5 -35.4(3) . . . . ?
I Fe C1 C5 146.6(3) . . . . ?
C18 Fe C1 C2 128.6(4) . . . . ?
C5 Fe C1 C2 113.4(4) . . . . ?
C3 Fe C1 C2 38.3(3) . . . . ?
C4 Fe C1 C2 78.0(3) . . . . ?
I Fe C1 C2 -100.0(3) . . . . ?
C18 Fe C1 C6 -97.9(6) . . . . ?
C2 Fe C1 C6 133.4(6) . . . . ?
C5 Fe C1 C6 -113.2(6) . . . . ?
C3 Fe C1 C6 171.7(5) . . . . ?
C4 Fe C1 C6 -148.6(5) . . . . ?
I Fe C1 C6 33.5(5) . . . . ?
C5 C1 C2 C3 0.0(6) . . . . ?
C6 C1 C2 C3 167.4(6) . . . . ?
Fe C1 C2 C3 -66.3(4) . . . . ?
C5 C1 C2 C10 -167.6(5) . . . . ?
C6 C1 C2 C10 -0.1(10) . . . . ?
Fe C1 C2 C10 126.2(6) . . . . ?
C5 C1 C2 Fe 66.2(4) . . . . ?
C6 C1 C2 Fe -126.3(6) . . . . ?
C18 Fe C2 C3 -18.6(6) . . . . ?
C1 Fe C2 C3 113.8(5) . . . . ?
C5 Fe C2 C3 75.0(3) . . . . ?
C4 Fe C2 C3 34.8(3) . . . . ?
I Fe C2 C3 -153.8(3) . . . . ?
C18 Fe C2 C1 -132.4(4) . . . . ?
C5 Fe C2 C1 -38.8(3) . . . . ?
C3 Fe C2 C1 -113.8(5) . . . . ?
C4 Fe C2 C1 -79.0(3) . . . . ?
I Fe C2 C1 92.3(3) . . . . ?
C18 Fe C2 C10 97.7(6) . . . . ?
C1 Fe C2 C10 -129.8(6) . . . . ?
C5 Fe C2 C10 -168.6(6) . . . . ?
C3 Fe C2 C10 116.3(6) . . . . ?
C4 Fe C2 C10 151.2(6) . . . . ?
I Fe C2 C10 -37.5(5) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C10 C2 C3 C4 168.5(5) . . . . ?
Fe C2 C3 C4 -65.1(4) . . . . ?
C1 C2 C3 Fe 64.2(3) . . . . ?
C10 C2 C3 Fe -126.4(5) . . . . ?
C18 Fe C3 C4 -70.7(4) . . . . ?
C1 Fe C3 C4 79.4(4) . . . . ?
C2 Fe C3 C4 119.0(5) . . . . ?
C5 Fe C3 C4 36.9(3) . . . . ?
I Fe C3 C4 158.8(3) . . . . ?
C18 Fe C3 C2 170.3(3) . . . . ?
C1 Fe C3 C2 -39.5(3) . . . . ?
C5 Fe C3 C2 -82.1(3) . . . . ?
C4 Fe C3 C2 -119.0(5) . . . . ?
I Fe C3 C2 39.9(4) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
Fe C3 C4 C5 -60.5(4) . . . . ?
C2 C3 C4 C14 -171.9(5) . . . . ?
Fe C3 C4 C14 126.1(6) . . . . ?
C2 C3 C4 Fe 62.0(4) . . . . ?
C18 Fe C4 C3 120.9(3) . . . . ?
C1 Fe C4 C3 -79.6(4) . . . . ?
C2 Fe C4 C3 -36.5(3) . . . . ?
C5 Fe C4 C3 -116.7(5) . . . . ?
I Fe C4 C3 -71.6(7) . . . . ?
C18 Fe C4 C5 -122.4(3) . . . . ?
C1 Fe C4 C5 37.2(3) . . . . ?
C2 Fe C4 C5 80.2(4) . . . . ?
C3 Fe C4 C5 116.7(5) . . . . ?
I Fe C4 C5 45.1(7) . . . . ?
C18 Fe C4 C14 -2.3(5) . . . . ?
C1 Fe C4 C14 157.2(6) . . . . ?
C2 Fe C4 C14 -159.7(6) . . . . ?
C5 Fe C4 C14 120.0(6) . . . . ?
C3 Fe C4 C14 -123.2(7) . . . . ?
I Fe C4 C14 165.1(4) . . . . ?
C3 C4 C5 C1 -1.5(6) . . . . ?
C14 C4 C5 C1 172.0(5) . . . . ?
Fe C4 C5 C1 -62.8(4) . . . . ?
C3 C4 C5 Fe 61.4(4) . . . . ?
C14 C4 C5 Fe -125.1(5) . . . . ?
C2 C1 C5 C4 0.9(6) . . . . ?
C6 C1 C5 C4 -169.0(5) . . . . ?
Fe C1 C5 C4 66.5(4) . . . . ?
C2 C1 C5 Fe -65.5(3) . . . . ?
C6 C1 C5 Fe 124.6(5) . . . . ?
C18 Fe C5 C4 69.5(4) . . . . ?
C1 Fe C5 C4 -118.0(5) . . . . ?
C2 Fe C5 C4 -78.5(3) . . . . ?
C3 Fe C5 C4 -36.5(3) . . . . ?
I Fe C5 C4 -165.8(2) . . . . ?
C18 Fe C5 C1 -172.4(3) . . . . ?
C2 Fe C5 C1 39.6(3) . . . . ?
C3 Fe C5 C1 81.6(3) . . . . ?
C4 Fe C5 C1 118.0(5) . . . . ?
I Fe C5 C1 -47.7(4) . . . . ?
C5 C1 C6 C9 -40.4(7) . . . . ?
C2 C1 C6 C9 153.3(6) . . . . ?
Fe C1 C6 C9 50.1(6) . . . . ?
C5 C1 C6 C8 -159.9(5) . . . . ?
C2 C1 C6 C8 33.8(9) . . . . ?
Fe C1 C6 C8 -69.5(6) . . . . ?
C5 C1 C6 C7 77.6(6) . . . . ?
C2 C1 C6 C7 -88.7(7) . . . . ?
Fe C1 C6 C7 168.0(4) . . . . ?
C3 C2 C10 C13 7.6(7) . . . . ?
C1 C2 C10 C13 173.8(6) . . . . ?
Fe C2 C10 C13 -86.1(6) . . . . ?
C3 C2 C10 C12 -109.5(6) . . . . ?
C1 C2 C10 C12 56.6(8) . . . . ?
Fe C2 C10 C12 156.7(4) . . . . ?
C3 C2 C10 C11 126.7(6) . . . . ?
C1 C2 C10 C11 -67.2(8) . . . . ?
Fe C2 C10 C11 32.9(7) . . . . ?
C3 C4 C14 C15 -146.9(6) . . . . ?
C5 C4 C14 C15 40.9(8) . . . . ?
Fe C4 C14 C15 -51.3(7) . . . . ?
C3 C4 C14 C17 -25.3(8) . . . . ?
C5 C4 C14 C17 162.6(5) . . . . ?
Fe C4 C14 C17 70.4(6) . . . . ?
C3 C4 C14 C16 93.7(7) . . . . ?
C5 C4 C14 C16 -78.4(7) . . . . ?
Fe C4 C14 C16 -170.6(4) . . . . ?
C19 N1 C18 N2 0.3(6) . . . . ?
C21 N1 C18 N2 -168.5(5) . . . . ?
C19 N1 C18 Fe -178.3(4) . . . . ?
C21 N1 C18 Fe 12.9(8) . . . . ?
C20 N2 C18 N1 -0.2(6) . . . . ?
C25 N2 C18 N1 162.6(5) . . . . ?
C20 N2 C18 Fe 178.4(4) . . . . ?
C25 N2 C18 Fe -18.8(8) . . . . ?
C1 Fe C18 N1 44.7(7) . . . . ?
C2 Fe C18 N1 132.4(5) . . . . ?
C5 Fe C18 N1 54.8(5) . . . . ?
C3 Fe C18 N1 120.3(5) . . . . ?
C4 Fe C18 N1 87.6(5) . . . . ?
I Fe C18 N1 -89.3(5) . . . . ?
C1 Fe C18 N2 -133.6(5) . . . . ?
C2 Fe C18 N2 -45.9(7) . . . . ?
C5 Fe C18 N2 -123.5(4) . . . . ?
C3 Fe C18 N2 -58.0(5) . . . . ?
C4 Fe C18 N2 -90.7(5) . . . . ?
I Fe C18 N2 92.4(4) . . . . ?
C18 N1 C19 C20 -0.3(7) . . . . ?
C21 N1 C19 C20 169.9(5) . . . . ?
N1 C19 C20 N2 0.2(7) . . . . ?
C18 N2 C20 C19 0.0(7) . . . . ?
C25 N2 C20 C19 -164.4(5) . . . . ?
C18 N1 C21 C23 105.4(6) . . . . ?
C19 N1 C21 C23 -62.7(6) . . . . ?
C18 N1 C21 C22 -14.1(8) . . . . ?
C19 N1 C21 C22 177.8(5) . . . . ?
C18 N1 C21 C24 -134.0(6) . . . . ?
C19 N1 C21 C24 57.8(6) . . . . ?
C18 N2 C25 C26 29.0(8) . . . . ?
C20 N2 C25 C26 -169.5(5) . . . . ?
C18 N2 C25 C27 -90.8(7) . . . . ?
C20 N2 C25 C27 70.7(7) . . . . ?
C18 N2 C25 C28 148.5(6) . . . . ?
C20 N2 C25 C28 -50.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        70.07
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.986
_refine_diff_density_min         -1.643
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_mima31
_database_code_depnum_ccdc_archive 'CCDC 1432918'
_audit_update_record             
;
2015-10-23 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H49 Fe I N2'
_chemical_formula_weight         596.44

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'
I I -0.4742 1.8119 '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                   9.35317(12)
_cell_length_b                   18.27596(18)
_cell_length_c                   17.01417(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7372(8)
_cell_angle_gamma                90.00
_cell_volume                     2893.80(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    54036
_cell_measurement_theta_min      2.1840
_cell_measurement_theta_max      30.7982

_exptl_crystal_description       prism
_exptl_crystal_colour            olive
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_T_max  0.8432
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;

_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            149287
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         30.03
_reflns_number_total             8415
_reflns_number_gt                7563
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_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)+(0.0150P)²+1.5997P] 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         8415
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0431
_refine_ls_wR_factor_gt          0.0414
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_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 0.520780(18) 0.620705(9) 0.224191(10) 0.01218(4) Uani 1 1 d . . .
I I 0.245635(9) 0.650769(5) 0.168025(5) 0.01998(3) Uani 1 1 d . . .
N1 N 0.47332(10) 0.45250(5) 0.20543(6) 0.01242(18) Uani 1 1 d . . .
N2 N 0.64365(10) 0.48449(6) 0.13632(6) 0.01271(19) Uani 1 1 d . . .
C1 C 0.71996(12) 0.64328(6) 0.32231(7) 0.0121(2) Uani 1 1 d . . .
C2 C 0.59119(13) 0.67957(6) 0.34413(7) 0.0133(2) Uani 1 1 d . . .
C3 C 0.55249(13) 0.73215(6) 0.28350(7) 0.0138(2) Uani 1 1 d . . .
H3 H 0.4733 0.7647 0.2832 0.017 Uiso 1 1 calc R . .
C4 C 0.64756(12) 0.72927(6) 0.22422(7) 0.0123(2) Uani 1 1 d . . .
C5 C 0.75074(12) 0.67479(6) 0.24878(7) 0.0124(2) Uani 1 1 d . . .
H5 H 0.8291 0.6612 0.2204 0.015 Uiso 1 1 calc R . .
C6 C 0.82575(13) 0.58877(7) 0.36563(7) 0.0145(2) Uani 1 1 d . . .
C7 C 0.91054(14) 0.54734(8) 0.30665(8) 0.0217(3) Uani 1 1 d . . .
H7A H 0.9763 0.5125 0.3353 0.033 Uiso 1 1 calc R . .
H7B H 0.9658 0.5823 0.2782 0.033 Uiso 1 1 calc R . .
H7C H 0.8435 0.5208 0.2689 0.033 Uiso 1 1 calc R . .
C8 C 0.75577(15) 0.52940(7) 0.41268(8) 0.0233(3) Uani 1 1 d . . .
H8A H 0.7073 0.5523 0.4549 0.035 Uiso 1 1 calc R . .
H8B H 0.8299 0.4957 0.4359 0.035 Uiso 1 1 calc R . .
H8C H 0.6854 0.5023 0.3774 0.035 Uiso 1 1 calc R . .
C9 C 0.93633(15) 0.63141(8) 0.42132(8) 0.0235(3) Uani 1 1 d . . .
H9A H 0.8860 0.6605 0.4584 0.035 Uiso 1 1 calc R . .
H9B H 0.9918 0.6640 0.3901 0.035 Uiso 1 1 calc R . .
H9C H 1.0014 0.5969 0.4508 0.035 Uiso 1 1 calc R . .
C10 C 0.50705(14) 0.67533(7) 0.41755(7) 0.0176(2) Uani 1 1 d . . .
C11 C 0.42329(16) 0.60343(8) 0.42243(8) 0.0259(3) Uani 1 1 d . . .
H11A H 0.4901 0.5620 0.4233 0.039 Uiso 1 1 calc R . .
H11B H 0.3520 0.5992 0.3764 0.039 Uiso 1 1 calc R . .
H11C H 0.3744 0.6031 0.4708 0.039 Uiso 1 1 calc R . .
C12 C 0.60505(16) 0.68903(8) 0.49419(7) 0.0227(3) Uani 1 1 d . . .
H12A H 0.5466 0.6915 0.5388 0.034 Uiso 1 1 calc R . .
H12B H 0.6565 0.7353 0.4899 0.034 Uiso 1 1 calc R . .
H12C H 0.6745 0.6489 0.5027 0.034 Uiso 1 1 calc R . .
C13 C 0.39353(17) 0.73651(9) 0.41337(9) 0.0289(3) Uani 1 1 d . . .
H13A H 0.3259 0.7298 0.3661 0.043 Uiso 1 1 calc R . .
H13B H 0.4411 0.7841 0.4108 0.043 Uiso 1 1 calc R . .
H13C H 0.3414 0.7346 0.4605 0.043 Uiso 1 1 calc R . .
C14 C 0.64391(13) 0.77799(7) 0.15127(7) 0.0141(2) Uani 1 1 d . . .
C15 C 0.52021(15) 0.83273(7) 0.15004(8) 0.0218(3) Uani 1 1 d . . .
H15A H 0.4288 0.8062 0.1479 0.033 Uiso 1 1 calc R . .
H15B H 0.5205 0.8643 0.1035 0.033 Uiso 1 1 calc R . .
H15C H 0.5320 0.8628 0.1980 0.033 Uiso 1 1 calc R . .
C16 C 0.78601(15) 0.82013(8) 0.15290(8) 0.0223(3) Uani 1 1 d . . .
H16A H 0.7985 0.8508 0.2004 0.033 Uiso 1 1 calc R . .
H16B H 0.7844 0.8512 0.1059 0.033 Uiso 1 1 calc R . .
H16C H 0.8659 0.7854 0.1535 0.033 Uiso 1 1 calc R . .
C17 C 0.62487(14) 0.73237(7) 0.07520(7) 0.0182(2) Uani 1 1 d . . .
H17A H 0.7061 0.6987 0.0741 0.027 Uiso 1 1 calc R . .
H17B H 0.6210 0.7650 0.0293 0.027 Uiso 1 1 calc R . .
H17C H 0.5353 0.7043 0.0737 0.027 Uiso 1 1 calc R . .
C18 C 0.55024(12) 0.51171(6) 0.18554(7) 0.0122(2) Uani 1 1 d . . .
C19 C 0.51770(13) 0.38929(7) 0.16928(7) 0.0148(2) Uani 1 1 d . . .
C20 C 0.62511(13) 0.40934(7) 0.12583(7) 0.0151(2) Uani 1 1 d . . .
C21 C 0.35203(12) 0.45933(7) 0.25446(7) 0.0143(2) Uani 1 1 d . . .
H21 H 0.3455 0.5123 0.2684 0.017 Uiso 1 1 calc R . .
C22 C 0.21060(13) 0.43968(8) 0.20667(8) 0.0210(3) Uani 1 1 d . . .
H22A H 0.2002 0.4685 0.1578 0.032 Uiso 1 1 calc R . .
H22B H 0.1305 0.4505 0.2378 0.032 Uiso 1 1 calc R . .
H22C H 0.2102 0.3874 0.1936 0.032 Uiso 1 1 calc R . .
C23 C 0.37493(14) 0.41766(7) 0.33246(7) 0.0192(2) Uani 1 1 d . . .
H23A H 0.3665 0.3650 0.3222 0.029 Uiso 1 1 calc R . .
H23B H 0.3022 0.4327 0.3668 0.029 Uiso 1 1 calc R . .
H23C H 0.4709 0.4285 0.3584 0.029 Uiso 1 1 calc R . .
C24 C 0.45695(15) 0.31418(7) 0.17599(8) 0.0217(3) Uani 1 1 d . . .
H24A H 0.3905 0.3036 0.1291 0.032 Uiso 1 1 calc R . .
H24B H 0.4053 0.3114 0.2233 0.032 Uiso 1 1 calc R . .
H24C H 0.5352 0.2783 0.1800 0.032 Uiso 1 1 calc R . .
C25 C 0.70841(15) 0.36065(8) 0.07663(8) 0.0236(3) Uani 1 1 d . . .
H25A H 0.8063 0.3547 0.1022 0.035 Uiso 1 1 calc R . .
H25B H 0.7120 0.3826 0.0243 0.035 Uiso 1 1 calc R . .
H25C H 0.6616 0.3127 0.0711 0.035 Uiso 1 1 calc R . .
C26 C 0.73786(13) 0.53292(7) 0.09461(7) 0.0158(2) Uani 1 1 d . . .
H26 H 0.7419 0.5810 0.1229 0.019 Uiso 1 1 calc R . .
C27 C 0.67286(15) 0.54757(8) 0.01013(7) 0.0214(3) Uani 1 1 d . . .
H27A H 0.6673 0.5016 -0.0197 0.032 Uiso 1 1 calc R . .
H27B H 0.7334 0.5825 -0.0151 0.032 Uiso 1 1 calc R . .
H27C H 0.5762 0.5680 0.0110 0.032 Uiso 1 1 calc R . .
C28 C 0.89195(14) 0.50499(9) 0.09710(9) 0.0270(3) Uani 1 1 d . . .
H28A H 0.9202 0.4827 0.1487 0.040 Uiso 1 1 calc R . .
H28B H 0.9563 0.5459 0.0887 0.040 Uiso 1 1 calc R . .
H28C H 0.8982 0.4684 0.0555 0.040 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 C18 2.1244(12) . ?
Fe C3 2.2792(12) . ?
Fe C4 2.3114(12) . ?
Fe C2 2.3424(12) . ?
Fe C5 2.3660(12) . ?
Fe C1 2.4095(11) . ?
Fe I 2.71039(19) . ?
N1 C18 1.3608(15) . ?
N1 C19 1.3915(15) . ?
N1 C21 1.4791(15) . ?
N2 C18 1.3631(15) . ?
N2 C20 1.3936(16) . ?
N2 C26 1.4794(15) . ?
C1 C5 1.4323(16) . ?
C1 C2 1.4553(16) . ?
C1 C6 1.5391(16) . ?
C2 C3 1.4298(16) . ?
C2 C10 1.5434(16) . ?
C3 C4 1.4106(16) . ?
C4 C5 1.4201(16) . ?
C4 C14 1.5251(16) . ?
C6 C8 1.5335(17) . ?
C6 C7 1.5390(18) . ?
C6 C9 1.5424(17) . ?
C10 C11 1.5364(19) . ?
C10 C12 1.5377(18) . ?
C10 C13 1.5387(19) . ?
C14 C15 1.5282(17) . ?
C14 C16 1.5339(17) . ?
C14 C17 1.5350(17) . ?
C19 C20 1.3559(17) . ?
C19 C24 1.4944(17) . ?
C20 C25 1.4933(17) . ?
C21 C22 1.5247(17) . ?
C21 C23 1.5264(17) . ?
C26 C28 1.5255(18) . ?
C26 C27 1.5273(17) . ?

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
C18 Fe C3 163.71(4) . . ?
C18 Fe C4 136.27(4) . . ?
C3 Fe C4 35.78(4) . . ?
C18 Fe C2 131.80(4) . . ?
C3 Fe C2 36.01(4) . . ?
C4 Fe C2 60.40(4) . . ?
C18 Fe C5 107.62(4) . . ?
C3 Fe C5 58.17(4) . . ?
C4 Fe C5 35.32(4) . . ?
C2 Fe C5 58.85(4) . . ?
C18 Fe C1 105.06(4) . . ?
C3 Fe C1 58.86(4) . . ?
C4 Fe C1 59.46(4) . . ?
C2 Fe C1 35.63(4) . . ?
C5 Fe C1 34.89(4) . . ?
C18 Fe I 103.23(3) . . ?
C3 Fe I 92.97(3) . . ?
C4 Fe I 107.16(3) . . ?
C2 Fe I 112.86(3) . . ?
C5 Fe I 142.37(3) . . ?
C1 Fe I 148.28(3) . . ?
C18 N1 C19 111.21(10) . . ?
C18 N1 C21 121.84(10) . . ?
C19 N1 C21 126.79(10) . . ?
C18 N2 C20 111.05(10) . . ?
C18 N2 C26 121.69(10) . . ?
C20 N2 C26 126.91(10) . . ?
C5 C1 C2 106.46(10) . . ?
C5 C1 C6 120.19(10) . . ?
C2 C1 C6 132.97(10) . . ?
C5 C1 Fe 70.90(6) . . ?
C2 C1 Fe 69.67(6) . . ?
C6 C1 Fe 129.53(8) . . ?
C3 C2 C1 106.17(10) . . ?
C3 C2 C10 120.33(10) . . ?
C1 C2 C10 133.28(10) . . ?
C3 C2 Fe 69.59(6) . . ?
C1 C2 Fe 74.70(6) . . ?
C10 C2 Fe 124.08(8) . . ?
C4 C3 C2 111.01(10) . . ?
C4 C3 Fe 73.35(7) . . ?
C2 C3 Fe 74.40(7) . . ?
C3 C4 C5 105.91(10) . . ?
C3 C4 C14 126.55(11) . . ?
C5 C4 C14 127.45(10) . . ?
C3 C4 Fe 70.86(7) . . ?
C5 C4 Fe 74.44(7) . . ?
C14 C4 Fe 122.09(8) . . ?
C4 C5 C1 110.42(10) . . ?
C4 C5 Fe 70.24(6) . . ?
C1 C5 Fe 74.21(7) . . ?
C8 C6 C1 114.87(10) . . ?
C8 C6 C7 105.48(10) . . ?
C1 C6 C7 110.77(10) . . ?
C8 C6 C9 109.38(10) . . ?
C1 C6 C9 109.07(10) . . ?
C7 C6 C9 106.95(11) . . ?
C11 C10 C12 110.94(11) . . ?
C11 C10 C13 105.72(12) . . ?
C12 C10 C13 105.72(11) . . ?
C11 C10 C2 113.00(10) . . ?
C12 C10 C2 111.66(11) . . ?
C13 C10 C2 109.36(10) . . ?
C4 C14 C15 110.41(10) . . ?
C4 C14 C16 109.25(10) . . ?
C15 C14 C16 108.96(11) . . ?
C4 C14 C17 111.12(10) . . ?
C15 C14 C17 108.68(10) . . ?
C16 C14 C17 108.38(10) . . ?
N1 C18 N2 104.47(10) . . ?
N1 C18 Fe 125.49(8) . . ?
N2 C18 Fe 130.04(8) . . ?
C20 C19 N1 106.66(10) . . ?
C20 C19 C24 126.73(11) . . ?
N1 C19 C24 126.60(11) . . ?
C19 C20 N2 106.61(10) . . ?
C19 C20 C25 126.95(12) . . ?
N2 C20 C25 126.43(11) . . ?
N1 C21 C22 110.66(10) . . ?
N1 C21 C23 113.54(10) . . ?
C22 C21 C23 112.65(10) . . ?
N2 C26 C28 113.14(11) . . ?
N2 C26 C27 110.87(10) . . ?
C28 C26 C27 111.76(11) . . ?

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
C18 Fe C1 C5 99.34(7) . . . . ?
C3 Fe C1 C5 -77.83(7) . . . . ?
C4 Fe C1 C5 -35.90(7) . . . . ?
C2 Fe C1 C5 -116.62(10) . . . . ?
I Fe C1 C5 -108.25(7) . . . . ?
C18 Fe C1 C2 -144.04(7) . . . . ?
C3 Fe C1 C2 38.80(7) . . . . ?
C4 Fe C1 C2 80.72(7) . . . . ?
C5 Fe C1 C2 116.62(10) . . . . ?
I Fe C1 C2 8.37(10) . . . . ?
C18 Fe C1 C6 -14.50(11) . . . . ?
C3 Fe C1 C6 168.34(12) . . . . ?
C4 Fe C1 C6 -149.74(11) . . . . ?
C2 Fe C1 C6 129.54(13) . . . . ?
C5 Fe C1 C6 -113.84(13) . . . . ?
I Fe C1 C6 137.91(8) . . . . ?
C5 C1 C2 C3 -1.14(13) . . . . ?
C6 C1 C2 C3 171.49(12) . . . . ?
Fe C1 C2 C3 -62.88(8) . . . . ?
C5 C1 C2 C10 -175.55(12) . . . . ?
C6 C1 C2 C10 -2.9(2) . . . . ?
Fe C1 C2 C10 122.71(14) . . . . ?
C5 C1 C2 Fe 61.74(8) . . . . ?
C6 C1 C2 Fe -125.63(13) . . . . ?
C18 Fe C2 C3 163.72(7) . . . . ?
C4 Fe C2 C3 36.36(7) . . . . ?
C5 Fe C2 C3 77.50(7) . . . . ?
C1 Fe C2 C3 114.20(10) . . . . ?
I Fe C2 C3 -61.04(7) . . . . ?
C18 Fe C2 C1 49.52(9) . . . . ?
C3 Fe C2 C1 -114.20(10) . . . . ?
C4 Fe C2 C1 -77.84(7) . . . . ?
C5 Fe C2 C1 -36.70(6) . . . . ?
I Fe C2 C1 -175.24(6) . . . . ?
C18 Fe C2 C10 -82.78(11) . . . . ?
C3 Fe C2 C10 113.50(12) . . . . ?
C4 Fe C2 C10 149.86(11) . . . . ?
C5 Fe C2 C10 -169.00(11) . . . . ?
C1 Fe C2 C10 -132.31(13) . . . . ?
I Fe C2 C10 52.46(10) . . . . ?
C1 C2 C3 C4 1.56(13) . . . . ?
C10 C2 C3 C4 176.85(11) . . . . ?
Fe C2 C3 C4 -64.80(9) . . . . ?
C1 C2 C3 Fe 66.36(8) . . . . ?
C10 C2 C3 Fe -118.36(11) . . . . ?
C18 Fe C3 C4 69.99(17) . . . . ?
C2 Fe C3 C4 118.17(10) . . . . ?
C5 Fe C3 C4 38.63(7) . . . . ?
C1 Fe C3 C4 79.79(7) . . . . ?
I Fe C3 C4 -115.67(6) . . . . ?
C18 Fe C3 C2 -48.18(18) . . . . ?
C4 Fe C3 C2 -118.17(10) . . . . ?
C5 Fe C3 C2 -79.53(7) . . . . ?
C1 Fe C3 C2 -38.38(7) . . . . ?
I Fe C3 C2 126.16(6) . . . . ?
C2 C3 C4 C5 -1.33(13) . . . . ?
Fe C3 C4 C5 -66.78(8) . . . . ?
C2 C3 C4 C14 -178.27(11) . . . . ?
Fe C3 C4 C14 116.28(11) . . . . ?
C2 C3 C4 Fe 65.45(9) . . . . ?
C18 Fe C4 C3 -157.59(7) . . . . ?
C2 Fe C4 C3 -36.59(7) . . . . ?
C5 Fe C4 C3 -113.45(10) . . . . ?
C1 Fe C4 C3 -77.99(7) . . . . ?
I Fe C4 C3 70.39(7) . . . . ?
C18 Fe C4 C5 -44.15(9) . . . . ?
C3 Fe C4 C5 113.45(10) . . . . ?
C2 Fe C4 C5 76.86(7) . . . . ?
C1 Fe C4 C5 35.46(6) . . . . ?
I Fe C4 C5 -176.16(6) . . . . ?
C18 Fe C4 C14 80.64(11) . . . . ?
C3 Fe C4 C14 -121.77(12) . . . . ?
C2 Fe C4 C14 -158.36(11) . . . . ?
C5 Fe C4 C14 124.78(12) . . . . ?
C1 Fe C4 C14 160.24(11) . . . . ?
I Fe C4 C14 -51.38(9) . . . . ?
C3 C4 C5 C1 0.57(13) . . . . ?
C14 C4 C5 C1 177.47(11) . . . . ?
Fe C4 C5 C1 -63.75(8) . . . . ?
C3 C4 C5 Fe 64.33(8) . . . . ?
C14 C4 C5 Fe -118.77(12) . . . . ?
C2 C1 C5 C4 0.36(13) . . . . ?
C6 C1 C5 C4 -173.40(10) . . . . ?
Fe C1 C5 C4 61.30(8) . . . . ?
C2 C1 C5 Fe -60.94(8) . . . . ?
C6 C1 C5 Fe 125.30(10) . . . . ?
C18 Fe C5 C4 149.66(7) . . . . ?
C3 Fe C5 C4 -39.15(7) . . . . ?
C2 Fe C5 C4 -81.65(7) . . . . ?
C1 Fe C5 C4 -119.14(10) . . . . ?
I Fe C5 C4 6.01(9) . . . . ?
C18 Fe C5 C1 -91.21(7) . . . . ?
C3 Fe C5 C1 79.99(7) . . . . ?
C4 Fe C5 C1 119.14(10) . . . . ?
C2 Fe C5 C1 37.49(7) . . . . ?
I Fe C5 C1 125.15(6) . . . . ?
C5 C1 C6 C8 -147.66(11) . . . . ?
C2 C1 C6 C8 40.53(18) . . . . ?
Fe C1 C6 C8 -58.28(14) . . . . ?
C5 C1 C6 C7 -28.29(15) . . . . ?
C2 C1 C6 C7 159.90(13) . . . . ?
Fe C1 C6 C7 61.09(13) . . . . ?
C5 C1 C6 C9 89.16(13) . . . . ?
C2 C1 C6 C9 -82.65(16) . . . . ?
Fe C1 C6 C9 178.54(9) . . . . ?
C3 C2 C10 C11 113.98(13) . . . . ?
C1 C2 C10 C11 -72.24(17) . . . . ?
Fe C2 C10 C11 29.27(15) . . . . ?
C3 C2 C10 C12 -120.12(12) . . . . ?
C1 C2 C10 C12 53.66(18) . . . . ?
Fe C2 C10 C12 155.17(9) . . . . ?
C3 C2 C10 C13 -3.47(16) . . . . ?
C1 C2 C10 C13 170.31(13) . . . . ?
Fe C2 C10 C13 -88.18(12) . . . . ?
C3 C4 C14 C15 0.17(17) . . . . ?
C5 C4 C14 C15 -176.12(12) . . . . ?
Fe C4 C14 C15 89.21(11) . . . . ?
C3 C4 C14 C16 119.98(13) . . . . ?
C5 C4 C14 C16 -56.31(16) . . . . ?
Fe C4 C14 C16 -150.98(9) . . . . ?
C3 C4 C14 C17 -120.49(13) . . . . ?
C5 C4 C14 C17 63.22(15) . . . . ?
Fe C4 C14 C17 -31.45(13) . . . . ?
C19 N1 C18 N2 -0.03(12) . . . . ?
C21 N1 C18 N2 -175.70(9) . . . . ?
C19 N1 C18 Fe 179.05(8) . . . . ?
C21 N1 C18 Fe 3.38(15) . . . . ?
C20 N2 C18 N1 -0.06(12) . . . . ?
C26 N2 C18 N1 173.70(10) . . . . ?
C20 N2 C18 Fe -179.09(8) . . . . ?
C26 N2 C18 Fe -5.33(16) . . . . ?
C3 Fe C18 N1 113.74(16) . . . . ?
C4 Fe C18 N1 166.37(8) . . . . ?
C2 Fe C18 N1 77.75(11) . . . . ?
C5 Fe C18 N1 141.38(9) . . . . ?
C1 Fe C18 N1 105.06(10) . . . . ?
I Fe C18 N1 -60.45(10) . . . . ?
C3 Fe C18 N2 -67.4(2) . . . . ?
C4 Fe C18 N2 -14.78(13) . . . . ?
C2 Fe C18 N2 -103.41(11) . . . . ?
C5 Fe C18 N2 -39.77(11) . . . . ?
C1 Fe C18 N2 -76.09(11) . . . . ?
I Fe C18 N2 118.40(10) . . . . ?
C18 N1 C19 C20 0.11(13) . . . . ?
C21 N1 C19 C20 175.52(10) . . . . ?
C18 N1 C19 C24 -178.93(11) . . . . ?
C21 N1 C19 C24 -3.53(19) . . . . ?
N1 C19 C20 N2 -0.14(13) . . . . ?
C24 C19 C20 N2 178.90(11) . . . . ?
N1 C19 C20 C25 179.50(12) . . . . ?
C24 C19 C20 C25 -1.5(2) . . . . ?
C18 N2 C20 C19 0.13(13) . . . . ?
C26 N2 C20 C19 -173.22(10) . . . . ?
C18 N2 C20 C25 -179.52(12) . . . . ?
C26 N2 C20 C25 7.13(19) . . . . ?
C18 N1 C21 C22 113.78(12) . . . . ?
C19 N1 C21 C22 -61.18(15) . . . . ?
C18 N1 C21 C23 -118.41(12) . . . . ?
C19 N1 C21 C23 66.64(15) . . . . ?
C18 N2 C26 C28 135.74(11) . . . . ?
C20 N2 C26 C28 -51.56(15) . . . . ?
C18 N2 C26 C27 -97.78(13) . . . . ?
C20 N2 C26 C27 74.92(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_mima33
_database_code_depnum_ccdc_archive 'CCDC 1432919'
_audit_update_record             
;
2015-10-23 deposited with the CCDC.
2015-12-02 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 H53 Fe I N2'
_chemical_formula_weight         720.57

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'
I I -0.4742 1.8119 '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/c'

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

_cell_length_a                   9.7691(4)
_cell_length_b                   38.5982(14)
_cell_length_c                   9.6194(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.676(4)
_cell_angle_gamma                90.00
_cell_volume                     3575.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27598
_cell_measurement_theta_min      2.1434
_cell_measurement_theta_max      29.2335

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8479
_exptl_absorpt_correction_T_max  0.8800
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;

_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            139395
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8201
_reflns_number_gt                7271
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25)  
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25)  
;
_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)+(0.0113P)²+9.9956P] 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         8201
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_restrained_S_all      1.328
_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 1.19075(5) -0.116609(13) 0.68010(6) 0.01445(12) Uani 1 1 d . . .
I I 1.02886(3) -0.105872(7) 0.42573(3) 0.02500(8) Uani 1 1 d . . .
N1 N 1.0157(3) -0.07335(8) 0.8665(4) 0.0204(7) Uani 1 1 d . . .
N2 N 0.9322(3) -0.12466(8) 0.8482(4) 0.0226(7) Uani 1 1 d . . .
C1 C 1.3600(4) -0.15679(9) 0.6442(4) 0.0169(8) Uani 1 1 d . . .
C2 C 1.3908(4) -0.14659(9) 0.7918(4) 0.0160(7) Uani 1 1 d . . .
C3 C 1.4229(4) -0.11055(9) 0.7933(4) 0.0155(7) Uani 1 1 d . . .
H3 H 1.4451 -0.0969 0.8762 0.019 Uiso 1 1 calc R . .
C4 C 1.4173(4) -0.09799(9) 0.6544(4) 0.0145(7) Uani 1 1 d . . .
C5 C 1.3788(4) -0.12635(9) 0.5650(4) 0.0150(7) Uani 1 1 d . . .
H5 H 1.3669 -0.1254 0.4650 0.018 Uiso 1 1 calc R . .
C6 C 1.3241(4) -0.19191(10) 0.5695(5) 0.0236(9) Uani 1 1 d . . .
C7 C 1.3261(5) -0.18785(12) 0.4110(5) 0.0354(11) Uani 1 1 d . . .
H7A H 1.4190 -0.1807 0.3968 0.053 Uiso 1 1 calc R . .
H7B H 1.2581 -0.1703 0.3716 0.053 Uiso 1 1 calc R . .
H7C H 1.3023 -0.2100 0.3634 0.053 Uiso 1 1 calc R . .
C8 C 1.4345(4) -0.21937(11) 0.6218(5) 0.0314(10) Uani 1 1 d . . .
H8A H 1.4222 -0.2394 0.5581 0.047 Uiso 1 1 calc R . .
H8B H 1.4247 -0.2268 0.7170 0.047 Uiso 1 1 calc R . .
H8C H 1.5272 -0.2095 0.6235 0.047 Uiso 1 1 calc R . .
C9 C 1.1782(4) -0.20481(11) 0.5839(5) 0.0336(11) Uani 1 1 d . . .
H9A H 1.1617 -0.2275 0.5381 0.050 Uiso 1 1 calc R . .
H9B H 1.1086 -0.1883 0.5387 0.050 Uiso 1 1 calc R . .
H9C H 1.1713 -0.2069 0.6840 0.050 Uiso 1 1 calc R . .
C10 C 1.4144(4) -0.16747(10) 0.9301(4) 0.0217(8) Uani 1 1 d . . .
C11 C 1.5599(4) -0.18363(12) 0.9533(5) 0.0308(10) Uani 1 1 d . . .
H11A H 1.6298 -0.1652 0.9597 0.046 Uiso 1 1 calc R . .
H11B H 1.5688 -0.1989 0.8740 0.046 Uiso 1 1 calc R . .
H11C H 1.5740 -0.1971 1.0410 0.046 Uiso 1 1 calc R . .
C12 C 1.3052(4) -0.19590(11) 0.9352(5) 0.0302(10) Uani 1 1 d . . .
H12A H 1.3162 -0.2055 1.0307 0.045 Uiso 1 1 calc R . .
H12B H 1.3179 -0.2143 0.8685 0.045 Uiso 1 1 calc R . .
H12C H 1.2121 -0.1860 0.9096 0.045 Uiso 1 1 calc R . .
C13 C 1.4064(5) -0.14378(12) 1.0555(4) 0.0324(10) Uani 1 1 d . . .
H13A H 1.4171 -0.1576 1.1421 0.049 Uiso 1 1 calc R . .
H13B H 1.3161 -0.1320 1.0416 0.049 Uiso 1 1 calc R . .
H13C H 1.4807 -0.1265 1.0633 0.049 Uiso 1 1 calc R . .
C14 C 1.4596(4) -0.06245(9) 0.6074(4) 0.0156(7) Uani 1 1 d . . .
C15 C 1.5201(5) -0.04048(10) 0.7350(4) 0.0255(9) Uani 1 1 d . . .
H15A H 1.4508 -0.0379 0.7970 0.038 Uiso 1 1 calc R . .
H15B H 1.5453 -0.0176 0.7032 0.038 Uiso 1 1 calc R . .
H15C H 1.6030 -0.0519 0.7866 0.038 Uiso 1 1 calc R . .
C16 C 1.3362(5) -0.04299(11) 0.5236(5) 0.0347(11) Uani 1 1 d . . .
H16A H 1.2957 -0.0568 0.4415 0.052 Uiso 1 1 calc R . .
H16B H 1.3677 -0.0207 0.4921 0.052 Uiso 1 1 calc R . .
H16C H 1.2660 -0.0390 0.5838 0.052 Uiso 1 1 calc R . .
C17 C 1.5711(5) -0.06708(10) 0.5151(5) 0.0281(10) Uani 1 1 d . . .
H17A H 1.6522 -0.0786 0.5696 0.042 Uiso 1 1 calc R . .
H17B H 1.5984 -0.0444 0.4835 0.042 Uiso 1 1 calc R . .
H17C H 1.5342 -0.0813 0.4329 0.042 Uiso 1 1 calc R . .
C18 C 1.0401(4) -0.10539(9) 0.8148(4) 0.0158(7) Uani 1 1 d . . .
C19 C 0.8993(5) -0.07277(11) 0.9288(5) 0.0354(12) Uani 1 1 d . . .
H19 H 0.8631 -0.0534 0.9717 0.043 Uiso 1 1 calc R . .
C20 C 0.8465(5) -0.10503(12) 0.9172(6) 0.0389(12) Uani 1 1 d . . .
H20 H 0.7655 -0.1128 0.9502 0.047 Uiso 1 1 calc R . .
C21 C 1.0978(4) -0.04232(9) 0.8603(4) 0.0174(8) Uani 1 1 d . . .
C22 C 1.2087(4) -0.03592(9) 0.9694(4) 0.0180(8) Uani 1 1 d . . .
C23 C 1.2843(4) -0.00554(10) 0.9615(4) 0.0201(8) Uani 1 1 d . . .
H23 H 1.3620 -0.0009 1.0329 0.024 Uiso 1 1 calc R . .
C24 C 1.2498(4) 0.01827(9) 0.8526(4) 0.0181(8) Uani 1 1 d . . .
C25 C 1.1323(4) 0.01181(10) 0.7526(4) 0.0196(8) Uani 1 1 d . . .
H25 H 1.1046 0.0285 0.6807 0.024 Uiso 1 1 calc R . .
C26 C 1.0541(4) -0.01822(10) 0.7544(4) 0.0193(8) Uani 1 1 d . . .
C27 C 1.2417(5) -0.05913(11) 1.0958(5) 0.0320(10) Uani 1 1 d . . .
H27A H 1.3419 -0.0587 1.1307 0.048 Uiso 1 1 calc R . .
H27B H 1.2127 -0.0829 1.0692 0.048 Uiso 1 1 calc R . .
H27C H 1.1920 -0.0510 1.1700 0.048 Uiso 1 1 calc R . .
C28 C 1.3358(4) 0.05028(10) 0.8447(4) 0.0264(9) Uani 1 1 d . . .
H28A H 1.4100 0.0452 0.7907 0.040 Uiso 1 1 calc R . .
H28B H 1.3766 0.0576 0.9402 0.040 Uiso 1 1 calc R . .
H28C H 1.2768 0.0688 0.7980 0.040 Uiso 1 1 calc R . .
C29 C 0.9236(5) -0.02361(11) 0.6487(5) 0.0318(10) Uani 1 1 d . . .
H29A H 0.9093 -0.0038 0.5844 0.048 Uiso 1 1 calc R . .
H29B H 0.8442 -0.0258 0.6983 0.048 Uiso 1 1 calc R . .
H29C H 0.9324 -0.0448 0.5948 0.048 Uiso 1 1 calc R . .
C30 C 0.9118(4) -0.16181(9) 0.8324(4) 0.0176(8) Uani 1 1 d . . .
C31 C 0.8348(4) -0.17510(10) 0.7080(4) 0.0188(8) Uani 1 1 d . . .
C32 C 0.8168(4) -0.21084(10) 0.7002(4) 0.0180(8) Uani 1 1 d . . .
H32 H 0.7704 -0.2207 0.6145 0.022 Uiso 1 1 calc R . .
C33 C 0.8638(4) -0.23262(10) 0.8121(4) 0.0179(8) Uani 1 1 d . . .
C34 C 0.9330(4) -0.21820(10) 0.9363(4) 0.0187(8) Uani 1 1 d . . .
H34 H 0.9644 -0.2329 1.0144 0.022 Uiso 1 1 calc R . .
C35 C 0.9579(4) -0.18265(10) 0.9494(4) 0.0195(8) Uani 1 1 d . . .
C36 C 0.7616(4) -0.15215(11) 0.5927(5) 0.0278(9) Uani 1 1 d . . .
H36A H 0.7528 -0.1643 0.5022 0.042 Uiso 1 1 calc R . .
H36B H 0.8153 -0.1308 0.5886 0.042 Uiso 1 1 calc R . .
H36C H 0.6690 -0.1464 0.6122 0.042 Uiso 1 1 calc R . .
C37 C 0.8337(5) -0.27092(10) 0.8014(4) 0.0275(9) Uani 1 1 d . . .
H37A H 0.7462 -0.2757 0.8347 0.041 Uiso 1 1 calc R . .
H37B H 0.9093 -0.2836 0.8595 0.041 Uiso 1 1 calc R . .
H37C H 0.8262 -0.2783 0.7029 0.041 Uiso 1 1 calc R . .
C38 C 1.0250(5) -0.16755(12) 1.0886(4) 0.0308(10) Uani 1 1 d . . .
H38A H 0.9530 -0.1587 1.1391 0.046 Uiso 1 1 calc R . .
H38B H 1.0867 -0.1485 1.0721 0.046 Uiso 1 1 calc R . .
H38C H 1.0789 -0.1855 1.1453 0.046 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 C18 2.162(4) . ?
Fe C5 2.329(4) . ?
Fe C1 2.334(4) . ?
Fe C3 2.357(4) . ?
Fe C2 2.368(4) . ?
Fe C4 2.379(4) . ?
Fe I 2.7128(6) . ?
N1 C18 1.369(5) . ?
N1 C19 1.372(5) . ?
N1 C21 1.448(5) . ?
N2 C18 1.371(5) . ?
N2 C20 1.379(5) . ?
N2 C30 1.452(5) . ?
C1 C5 1.429(5) . ?
C1 C2 1.454(5) . ?
C1 C6 1.547(5) . ?
C2 C3 1.426(5) . ?
C2 C10 1.539(5) . ?
C3 C4 1.414(5) . ?
C4 C5 1.403(5) . ?
C4 C14 1.523(5) . ?
C6 C8 1.536(6) . ?
C6 C7 1.536(6) . ?
C6 C9 1.538(6) . ?
C10 C13 1.526(6) . ?
C10 C11 1.534(5) . ?
C10 C12 1.537(5) . ?
C14 C17 1.527(5) . ?
C14 C15 1.527(5) . ?
C14 C16 1.530(5) . ?
C19 C20 1.345(6) . ?
C21 C26 1.393(5) . ?
C21 C22 1.398(5) . ?
C22 C23 1.395(5) . ?
C22 C27 1.501(5) . ?
C23 C24 1.392(5) . ?
C24 C25 1.391(5) . ?
C24 C28 1.503(5) . ?
C25 C26 1.390(5) . ?
C26 C29 1.505(5) . ?
C30 C35 1.395(5) . ?
C30 C31 1.399(5) . ?
C31 C32 1.391(5) . ?
C31 C36 1.503(5) . ?
C32 C33 1.382(5) . ?
C33 C34 1.387(5) . ?
C33 C37 1.507(5) . ?
C34 C35 1.395(5) . ?
C35 C38 1.506(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
C18 Fe C5 171.10(13) . . ?
C18 Fe C1 142.37(14) . . ?
C5 Fe C1 35.69(12) . . ?
C18 Fe C3 113.73(13) . . ?
C5 Fe C3 57.37(12) . . ?
C1 Fe C3 58.92(12) . . ?
C18 Fe C2 114.78(13) . . ?
C5 Fe C2 58.65(12) . . ?
C1 Fe C2 36.03(13) . . ?
C3 Fe C2 35.12(12) . . ?
C18 Fe C4 137.80(13) . . ?
C5 Fe C4 34.66(12) . . ?
C1 Fe C4 59.41(12) . . ?
C3 Fe C4 34.74(12) . . ?
C2 Fe C4 58.90(12) . . ?
C18 Fe I 99.07(9) . . ?
C5 Fe I 89.02(9) . . ?
C1 Fe I 106.75(10) . . ?
C3 Fe I 140.49(9) . . ?
C2 Fe I 142.69(9) . . ?
C4 Fe I 105.75(9) . . ?
C18 N1 C19 112.4(3) . . ?
C18 N1 C21 126.9(3) . . ?
C19 N1 C21 120.7(3) . . ?
C18 N2 C20 111.6(3) . . ?
C18 N2 C30 127.5(3) . . ?
C20 N2 C30 120.6(3) . . ?
C5 C1 C2 105.9(3) . . ?
C5 C1 C6 120.8(3) . . ?
C2 C1 C6 133.2(3) . . ?
C5 C1 Fe 72.0(2) . . ?
C2 C1 Fe 73.3(2) . . ?
C6 C1 Fe 122.7(2) . . ?
C3 C2 C1 106.5(3) . . ?
C3 C2 C10 120.1(3) . . ?
C1 C2 C10 132.7(3) . . ?
C3 C2 Fe 72.0(2) . . ?
C1 C2 Fe 70.7(2) . . ?
C10 C2 Fe 129.8(2) . . ?
C4 C3 C2 110.5(3) . . ?
C4 C3 Fe 73.5(2) . . ?
C2 C3 Fe 72.9(2) . . ?
C5 C4 C3 106.0(3) . . ?
C5 C4 C14 125.4(3) . . ?
C3 C4 C14 128.3(3) . . ?
C5 C4 Fe 70.7(2) . . ?
C3 C4 Fe 71.8(2) . . ?
C14 C4 Fe 127.4(2) . . ?
C4 C5 C1 111.1(3) . . ?
C4 C5 Fe 74.6(2) . . ?
C1 C5 Fe 72.3(2) . . ?
C8 C6 C7 105.7(4) . . ?
C8 C6 C9 111.0(3) . . ?
C7 C6 C9 106.8(4) . . ?
C8 C6 C1 111.1(3) . . ?
C7 C6 C1 109.4(3) . . ?
C9 C6 C1 112.5(3) . . ?
C13 C10 C11 107.3(4) . . ?
C13 C10 C12 105.9(3) . . ?
C11 C10 C12 109.6(3) . . ?
C13 C10 C2 110.5(3) . . ?
C11 C10 C2 109.8(3) . . ?
C12 C10 C2 113.4(3) . . ?
C4 C14 C17 108.8(3) . . ?
C4 C14 C15 110.5(3) . . ?
C17 C14 C15 108.4(3) . . ?
C4 C14 C16 111.6(3) . . ?
C17 C14 C16 109.1(3) . . ?
C15 C14 C16 108.4(3) . . ?
N1 C18 N2 102.6(3) . . ?
N1 C18 Fe 125.2(3) . . ?
N2 C18 Fe 131.2(3) . . ?
C20 C19 N1 106.4(4) . . ?
C19 C20 N2 107.1(4) . . ?
C26 C21 C22 122.4(3) . . ?
C26 C21 N1 118.6(3) . . ?
C22 C21 N1 118.7(3) . . ?
C23 C22 C21 117.3(3) . . ?
C23 C22 C27 120.1(4) . . ?
C21 C22 C27 122.5(4) . . ?
C24 C23 C22 122.2(4) . . ?
C25 C24 C23 118.0(3) . . ?
C25 C24 C28 121.0(4) . . ?
C23 C24 C28 120.9(4) . . ?
C26 C25 C24 122.2(4) . . ?
C25 C26 C21 117.7(3) . . ?
C25 C26 C29 120.8(4) . . ?
C21 C26 C29 121.5(3) . . ?
C35 C30 C31 122.2(3) . . ?
C35 C30 N2 117.7(3) . . ?
C31 C30 N2 119.8(3) . . ?
C32 C31 C30 117.0(3) . . ?
C32 C31 C36 120.3(4) . . ?
C30 C31 C36 122.4(3) . . ?
C33 C32 C31 122.6(4) . . ?
C32 C33 C34 118.5(3) . . ?
C32 C33 C37 120.5(3) . . ?
C34 C33 C37 120.9(4) . . ?
C33 C34 C35 121.7(4) . . ?
C34 C35 C30 117.8(3) . . ?
C34 C35 C38 120.3(4) . . ?
C30 C35 C38 121.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 Fe C1 C5 -165.4(2) . . . . ?
C3 Fe C1 C5 -76.1(2) . . . . ?
C2 Fe C1 C5 -113.5(3) . . . . ?
C4 Fe C1 C5 -35.4(2) . . . . ?
I Fe C1 C5 63.3(2) . . . . ?
C18 Fe C1 C2 -51.9(3) . . . . ?
C5 Fe C1 C2 113.5(3) . . . . ?
C3 Fe C1 C2 37.4(2) . . . . ?
C4 Fe C1 C2 78.0(2) . . . . ?
I Fe C1 C2 176.75(18) . . . . ?
C18 Fe C1 C6 79.0(4) . . . . ?
C5 Fe C1 C6 -115.5(4) . . . . ?
C3 Fe C1 C6 168.3(4) . . . . ?
C2 Fe C1 C6 131.0(4) . . . . ?
C4 Fe C1 C6 -151.0(4) . . . . ?
I Fe C1 C6 -52.3(3) . . . . ?
C5 C1 C2 C3 1.5(4) . . . . ?
C6 C1 C2 C3 177.0(4) . . . . ?
Fe C1 C2 C3 -63.6(2) . . . . ?
C5 C1 C2 C10 -168.1(4) . . . . ?
C6 C1 C2 C10 7.4(7) . . . . ?
Fe C1 C2 C10 126.9(4) . . . . ?
C5 C1 C2 Fe 65.1(2) . . . . ?
C6 C1 C2 Fe -119.4(4) . . . . ?
C18 Fe C2 C3 -96.6(2) . . . . ?
C5 Fe C2 C3 76.6(2) . . . . ?
C1 Fe C2 C3 115.4(3) . . . . ?
C4 Fe C2 C3 35.9(2) . . . . ?
I Fe C2 C3 110.3(2) . . . . ?
C18 Fe C2 C1 148.0(2) . . . . ?
C5 Fe C2 C1 -38.8(2) . . . . ?
C3 Fe C2 C1 -115.4(3) . . . . ?
C4 Fe C2 C1 -79.6(2) . . . . ?
I Fe C2 C1 -5.1(3) . . . . ?
C18 Fe C2 C10 18.0(4) . . . . ?
C5 Fe C2 C10 -168.8(4) . . . . ?
C1 Fe C2 C10 -130.0(4) . . . . ?
C3 Fe C2 C10 114.5(4) . . . . ?
C4 Fe C2 C10 150.4(4) . . . . ?
I Fe C2 C10 -135.2(3) . . . . ?
C1 C2 C3 C4 -1.6(4) . . . . ?
C10 C2 C3 C4 169.6(3) . . . . ?
Fe C2 C3 C4 -64.3(3) . . . . ?
C1 C2 C3 Fe 62.7(2) . . . . ?
C10 C2 C3 Fe -126.1(3) . . . . ?
C18 Fe C3 C4 -141.8(2) . . . . ?
C5 Fe C3 C4 37.7(2) . . . . ?
C1 Fe C3 C4 80.0(2) . . . . ?
C2 Fe C3 C4 118.3(3) . . . . ?
I Fe C3 C4 1.6(3) . . . . ?
C18 Fe C3 C2 99.8(2) . . . . ?
C5 Fe C3 C2 -80.6(2) . . . . ?
C1 Fe C3 C2 -38.3(2) . . . . ?
C4 Fe C3 C2 -118.3(3) . . . . ?
I Fe C3 C2 -116.7(2) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
Fe C3 C4 C5 -62.9(2) . . . . ?
C2 C3 C4 C14 -172.4(3) . . . . ?
Fe C3 C4 C14 123.7(4) . . . . ?
C2 C3 C4 Fe 63.9(3) . . . . ?
C18 Fe C4 C5 172.3(2) . . . . ?
C1 Fe C4 C5 36.5(2) . . . . ?
C3 Fe C4 C5 115.0(3) . . . . ?
C2 Fe C4 C5 78.7(2) . . . . ?
I Fe C4 C5 -64.0(2) . . . . ?
C18 Fe C4 C3 57.4(3) . . . . ?
C5 Fe C4 C3 -115.0(3) . . . . ?
C1 Fe C4 C3 -78.5(2) . . . . ?
C2 Fe C4 C3 -36.3(2) . . . . ?
I Fe C4 C3 -178.91(18) . . . . ?
C18 Fe C4 C14 -67.3(4) . . . . ?
C5 Fe C4 C14 120.3(4) . . . . ?
C1 Fe C4 C14 156.8(3) . . . . ?
C3 Fe C4 C14 -124.7(4) . . . . ?
C2 Fe C4 C14 -161.0(3) . . . . ?
I Fe C4 C14 56.4(3) . . . . ?
C3 C4 C5 C1 -0.1(4) . . . . ?
C14 C4 C5 C1 173.6(3) . . . . ?
Fe C4 C5 C1 -63.7(3) . . . . ?
C3 C4 C5 Fe 63.6(2) . . . . ?
C14 C4 C5 Fe -122.7(3) . . . . ?
C2 C1 C5 C4 -0.9(4) . . . . ?
C6 C1 C5 C4 -177.1(3) . . . . ?
Fe C1 C5 C4 65.1(3) . . . . ?
C2 C1 C5 Fe -65.9(2) . . . . ?
C6 C1 C5 Fe 117.9(3) . . . . ?
C18 Fe C5 C4 -35.3(9) . . . . ?
C1 Fe C5 C4 -118.7(3) . . . . ?
C3 Fe C5 C4 -37.8(2) . . . . ?
C2 Fe C5 C4 -79.5(2) . . . . ?
I Fe C5 C4 120.1(2) . . . . ?
C18 Fe C5 C1 83.4(9) . . . . ?
C3 Fe C5 C1 80.8(2) . . . . ?
C2 Fe C5 C1 39.2(2) . . . . ?
C4 Fe C5 C1 118.7(3) . . . . ?
I Fe C5 C1 -121.2(2) . . . . ?
C5 C1 C6 C8 120.8(4) . . . . ?
C2 C1 C6 C8 -54.1(6) . . . . ?
Fe C1 C6 C8 -151.8(3) . . . . ?
C5 C1 C6 C7 4.5(5) . . . . ?
C2 C1 C6 C7 -170.4(4) . . . . ?
Fe C1 C6 C7 91.9(4) . . . . ?
C5 C1 C6 C9 -114.0(4) . . . . ?
C2 C1 C6 C9 71.0(5) . . . . ?
Fe C1 C6 C9 -26.6(5) . . . . ?
C3 C2 C10 C13 26.2(5) . . . . ?
C1 C2 C10 C13 -165.4(4) . . . . ?
Fe C2 C10 C13 -64.8(4) . . . . ?
C3 C2 C10 C11 -92.0(4) . . . . ?
C1 C2 C10 C11 76.4(5) . . . . ?
Fe C2 C10 C11 177.0(3) . . . . ?
C3 C2 C10 C12 144.9(4) . . . . ?
C1 C2 C10 C12 -46.7(6) . . . . ?
Fe C2 C10 C12 53.9(5) . . . . ?
C5 C4 C14 C17 -50.5(5) . . . . ?
C3 C4 C14 C17 121.8(4) . . . . ?
Fe C4 C14 C17 -142.4(3) . . . . ?
C5 C4 C14 C15 -169.4(3) . . . . ?
C3 C4 C14 C15 2.9(5) . . . . ?
Fe C4 C14 C15 98.7(3) . . . . ?
C5 C4 C14 C16 70.0(5) . . . . ?
C3 C4 C14 C16 -117.7(4) . . . . ?
Fe C4 C14 C16 -21.9(5) . . . . ?
C19 N1 C18 N2 0.1(5) . . . . ?
C21 N1 C18 N2 -179.8(4) . . . . ?
C19 N1 C18 Fe 169.7(3) . . . . ?
C21 N1 C18 Fe -10.2(5) . . . . ?
C20 N2 C18 N1 0.0(5) . . . . ?
C30 N2 C18 N1 -173.0(4) . . . . ?
C20 N2 C18 Fe -168.6(3) . . . . ?
C30 N2 C18 Fe 18.4(6) . . . . ?
C5 Fe C18 N1 66.0(10) . . . . ?
C1 Fe C18 N1 137.6(3) . . . . ?
C3 Fe C18 N1 68.3(3) . . . . ?
C2 Fe C18 N1 106.9(3) . . . . ?
C4 Fe C18 N1 36.7(4) . . . . ?
I Fe C18 N1 -89.2(3) . . . . ?
C5 Fe C18 N2 -127.7(8) . . . . ?
C1 Fe C18 N2 -56.0(4) . . . . ?
C3 Fe C18 N2 -125.3(3) . . . . ?
C2 Fe C18 N2 -86.7(4) . . . . ?
C4 Fe C18 N2 -157.0(3) . . . . ?
I Fe C18 N2 77.2(3) . . . . ?
C18 N1 C19 C20 -0.2(6) . . . . ?
C21 N1 C19 C20 179.7(4) . . . . ?
N1 C19 C20 N2 0.2(6) . . . . ?
C18 N2 C20 C19 -0.1(6) . . . . ?
C30 N2 C20 C19 173.4(4) . . . . ?
C18 N1 C21 C26 98.3(5) . . . . ?
C19 N1 C21 C26 -81.6(5) . . . . ?
C18 N1 C21 C22 -88.7(5) . . . . ?
C19 N1 C21 C22 91.4(5) . . . . ?
C26 C21 C22 C23 -6.2(6) . . . . ?
N1 C21 C22 C23 -179.0(3) . . . . ?
C26 C21 C22 C27 169.9(4) . . . . ?
N1 C21 C22 C27 -2.8(6) . . . . ?
C21 C22 C23 C24 2.0(6) . . . . ?
C27 C22 C23 C24 -174.3(4) . . . . ?
C22 C23 C24 C25 2.7(6) . . . . ?
C22 C23 C24 C28 -178.2(4) . . . . ?
C23 C24 C25 C26 -3.5(6) . . . . ?
C28 C24 C25 C26 177.5(4) . . . . ?
C24 C25 C26 C21 -0.5(6) . . . . ?
C24 C25 C26 C29 177.0(4) . . . . ?
C22 C21 C26 C25 5.5(6) . . . . ?
N1 C21 C26 C25 178.3(3) . . . . ?
C22 C21 C26 C29 -172.0(4) . . . . ?
N1 C21 C26 C29 0.8(6) . . . . ?
C18 N2 C30 C35 95.1(5) . . . . ?
C20 N2 C30 C35 -77.3(5) . . . . ?
C18 N2 C30 C31 -91.7(5) . . . . ?
C20 N2 C30 C31 96.0(5) . . . . ?
C35 C30 C31 C32 -6.0(5) . . . . ?
N2 C30 C31 C32 -178.9(3) . . . . ?
C35 C30 C31 C36 167.9(4) . . . . ?
N2 C30 C31 C36 -5.0(5) . . . . ?
C30 C31 C32 C33 4.2(6) . . . . ?
C36 C31 C32 C33 -169.8(4) . . . . ?
C31 C32 C33 C34 -0.8(6) . . . . ?
C31 C32 C33 C37 176.1(4) . . . . ?
C32 C33 C34 C35 -1.1(6) . . . . ?
C37 C33 C34 C35 -178.0(4) . . . . ?
C33 C34 C35 C30 -0.6(5) . . . . ?
C33 C34 C35 C38 176.0(4) . . . . ?
C31 C30 C35 C34 4.3(5) . . . . ?
N2 C30 C35 C34 177.3(3) . . . . ?
C31 C30 C35 C38 -172.3(4) . . . . ?
N2 C30 C35 C38 0.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_mima44
_database_code_depnum_ccdc_archive 'CCDC 1432920'
_audit_update_record             
;
2015-10-23 deposited with the CCDC.
2015-12-02 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 H65 Fe I N2'
_chemical_formula_weight         804.73

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'
I I -0.3257 6.8362 '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 b c a'

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

_cell_length_a                   18.4790(4)
_cell_length_b                   16.7584(2)
_cell_length_c                   26.7961(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8298.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30948
_cell_measurement_theta_min      3.2959
_cell_measurement_theta_max      75.7306

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3376
_exptl_absorpt_coefficient_mu    8.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5339
_exptl_absorpt_correction_T_max  0.5724
_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     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            101789
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         74.49
_reflns_number_total             8484
_reflns_number_gt                7496
_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)+(0.0326P)²+3.1459P] 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         8484
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_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 0.635047(15) 0.738758(17) 0.374743(11) 0.01941(7) Uani 1 1 d . . .
I I 0.656485(7) 0.618168(7) 0.439230(5) 0.02673(5) Uani 1 1 d . . .
N1 N 0.47048(8) 0.74256(9) 0.41313(6) 0.0192(3) Uani 1 1 d . . .
N2 N 0.53792(8) 0.81863(9) 0.45726(6) 0.0194(3) Uani 1 1 d . . .
C1 C 0.65832(10) 0.77754(11) 0.29232(7) 0.0206(4) Uani 1 1 d . . .
C2 C 0.68689(10) 0.69728(11) 0.29782(7) 0.0210(4) Uani 1 1 d . . .
C3 C 0.74367(10) 0.70202(11) 0.33363(7) 0.0204(3) Uani 1 1 d . . .
H3 H 0.7726 0.6581 0.3439 0.024 Uiso 1 1 calc R . .
C4 C 0.75122(10) 0.78063(11) 0.35177(7) 0.0200(3) Uani 1 1 d . . .
C5 C 0.69848(10) 0.82654(11) 0.32647(7) 0.0204(4) Uani 1 1 d . . .
H5 H 0.6907 0.8820 0.3314 0.025 Uiso 1 1 calc R . .
C6 C 0.61313(10) 0.81780(12) 0.25120(7) 0.0230(4) Uani 1 1 d . . .
C7 C 0.54719(11) 0.77037(13) 0.23281(8) 0.0280(4) Uani 1 1 d . . .
H7A H 0.5634 0.7203 0.2176 0.042 Uiso 1 1 calc R . .
H7B H 0.5208 0.8019 0.2080 0.042 Uiso 1 1 calc R . .
H7C H 0.5153 0.7586 0.2611 0.042 Uiso 1 1 calc R . .
C8 C 0.66407(11) 0.83454(14) 0.20687(8) 0.0300(4) Uani 1 1 d . . .
H8A H 0.6837 0.7841 0.1943 0.045 Uiso 1 1 calc R . .
H8B H 0.7038 0.8690 0.2179 0.045 Uiso 1 1 calc R . .
H8C H 0.6370 0.8612 0.1802 0.045 Uiso 1 1 calc R . .
C9 C 0.58430(11) 0.89905(12) 0.26939(8) 0.0277(4) Uani 1 1 d . . .
H9A H 0.5549 0.9235 0.2431 0.042 Uiso 1 1 calc R . .
H9B H 0.6251 0.9341 0.2774 0.042 Uiso 1 1 calc R . .
H9C H 0.5545 0.8912 0.2993 0.042 Uiso 1 1 calc R . .
C10 C 0.66604(11) 0.61703(11) 0.27360(7) 0.0234(4) Uani 1 1 d . . .
C11 C 0.71403(12) 0.54946(12) 0.29435(8) 0.0281(4) Uani 1 1 d . . .
H11A H 0.7071 0.5454 0.3305 0.042 Uiso 1 1 calc R . .
H11B H 0.7649 0.5612 0.2872 0.042 Uiso 1 1 calc R . .
H11C H 0.7005 0.4989 0.2786 0.042 Uiso 1 1 calc R . .
C12 C 0.58763(11) 0.59306(13) 0.28611(8) 0.0290(4) Uani 1 1 d . . .
H12A H 0.5761 0.5423 0.2698 0.044 Uiso 1 1 calc R . .
H12B H 0.5544 0.6345 0.2742 0.044 Uiso 1 1 calc R . .
H12C H 0.5825 0.5871 0.3223 0.044 Uiso 1 1 calc R . .
C13 C 0.67858(11) 0.61796(13) 0.21657(8) 0.0278(4) Uani 1 1 d . . .
H13A H 0.6695 0.5646 0.2030 0.042 Uiso 1 1 calc R . .
H13B H 0.7287 0.6335 0.2096 0.042 Uiso 1 1 calc R . .
H13C H 0.6455 0.6563 0.2010 0.042 Uiso 1 1 calc R . .
C14 C 0.81120(10) 0.81186(11) 0.38535(7) 0.0220(4) Uani 1 1 d . . .
C15 C 0.87514(13) 0.83591(19) 0.35183(9) 0.0453(6) Uani 1 1 d . . .
H15A H 0.8916 0.7893 0.3329 0.068 Uiso 1 1 calc R . .
H15B H 0.9149 0.8559 0.3726 0.068 Uiso 1 1 calc R . .
H15C H 0.8597 0.8778 0.3287 0.068 Uiso 1 1 calc R . .
C16 C 0.78649(13) 0.88505(13) 0.41473(9) 0.0359(5) Uani 1 1 d . . .
H16A H 0.7693 0.9261 0.3915 0.054 Uiso 1 1 calc R . .
H16B H 0.8272 0.9061 0.4341 0.054 Uiso 1 1 calc R . .
H16C H 0.7472 0.8699 0.4374 0.054 Uiso 1 1 calc R . .
C17 C 0.83654(14) 0.74906(14) 0.42243(10) 0.0409(6) Uani 1 1 d . . .
H17A H 0.7959 0.7331 0.4437 0.061 Uiso 1 1 calc R . .
H17B H 0.8754 0.7712 0.4431 0.061 Uiso 1 1 calc R . .
H17C H 0.8546 0.7024 0.4043 0.061 Uiso 1 1 calc R . .
C18 C 0.53781(10) 0.77607(10) 0.41383(7) 0.0190(3) Uani 1 1 d . . .
C19 C 0.43101(10) 0.76226(12) 0.45526(7) 0.0221(4) Uani 1 1 d . . .
H19 H 0.3833 0.7451 0.4631 0.027 Uiso 1 1 calc R . .
C20 C 0.47329(10) 0.81036(12) 0.48288(7) 0.0231(4) Uani 1 1 d . . .
H20 H 0.4612 0.8341 0.5140 0.028 Uiso 1 1 calc R . .
C21 C 0.43806(10) 0.69941(12) 0.37169(7) 0.0221(4) Uani 1 1 d . . .
C22 C 0.40698(10) 0.74488(13) 0.33293(8) 0.0258(4) Uani 1 1 d . . .
C23 C 0.37843(12) 0.70293(15) 0.29246(8) 0.0341(5) Uani 1 1 d . . .
H23 H 0.3576 0.7313 0.2653 0.041 Uiso 1 1 calc R . .
C24 C 0.38021(12) 0.62004(16) 0.29154(9) 0.0390(5) Uani 1 1 d . . .
H24 H 0.3634 0.5924 0.2628 0.047 Uiso 1 1 calc R . .
C25 C 0.40597(12) 0.57763(14) 0.33151(10) 0.0358(5) Uani 1 1 d . . .
H25 H 0.4042 0.5210 0.3307 0.043 Uiso 1 1 calc R . .
C26 C 0.43481(11) 0.61577(12) 0.37359(8) 0.0267(4) Uani 1 1 d . . .
C27 C 0.40059(11) 0.83510(13) 0.33605(8) 0.0272(4) Uani 1 1 d . . .
H27 H 0.4459 0.8560 0.3518 0.033 Uiso 1 1 calc R . .
C28 C 0.33617(12) 0.86040(14) 0.36908(8) 0.0321(5) Uani 1 1 d . . .
H28A H 0.2915 0.8366 0.3561 0.048 Uiso 1 1 calc R . .
H28B H 0.3318 0.9187 0.3688 0.048 Uiso 1 1 calc R . .
H28C H 0.3442 0.8420 0.4033 0.048 Uiso 1 1 calc R . .
C29 C 0.39087(13) 0.87716(16) 0.28554(9) 0.0381(5) Uani 1 1 d . . .
H29A H 0.4286 0.8592 0.2624 0.057 Uiso 1 1 calc R . .
H29B H 0.3946 0.9350 0.2902 0.057 Uiso 1 1 calc R . .
H29C H 0.3432 0.8640 0.2718 0.057 Uiso 1 1 calc R . .
C30 C 0.45442(12) 0.56827(12) 0.41983(9) 0.0316(5) Uani 1 1 d . . .
H30 H 0.4878 0.6013 0.4407 0.038 Uiso 1 1 calc R . .
C31 C 0.49205(14) 0.48902(13) 0.40836(11) 0.0431(6) Uani 1 1 d . . .
H31A H 0.4585 0.4538 0.3905 0.065 Uiso 1 1 calc R . .
H31B H 0.5070 0.4636 0.4396 0.065 Uiso 1 1 calc R . .
H31C H 0.5347 0.4989 0.3876 0.065 Uiso 1 1 calc R . .
C32 C 0.38508(14) 0.55241(15) 0.45011(11) 0.0427(6) Uani 1 1 d . . .
H32A H 0.3633 0.6033 0.4599 0.064 Uiso 1 1 calc R . .
H32B H 0.3971 0.5216 0.4801 0.064 Uiso 1 1 calc R . .
H32C H 0.3507 0.5222 0.4296 0.064 Uiso 1 1 calc R . .
C33 C 0.59391(10) 0.87203(11) 0.47539(7) 0.0223(4) Uani 1 1 d . . .
C34 C 0.63125(11) 0.85113(13) 0.51899(8) 0.0260(4) Uani 1 1 d . . .
C35 C 0.67955(12) 0.90798(15) 0.53834(8) 0.0334(5) Uani 1 1 d . . .
H35 H 0.7056 0.8961 0.5680 0.040 Uiso 1 1 calc R . .
C36 C 0.68995(12) 0.98058(14) 0.51523(9) 0.0347(5) Uani 1 1 d . . .
H36 H 0.7228 1.0180 0.5292 0.042 Uiso 1 1 calc R . .
C37 C 0.65304(11) 0.99931(13) 0.47201(9) 0.0301(4) Uani 1 1 d . . .
H37 H 0.6614 1.0493 0.4563 0.036 Uiso 1 1 calc R . .
C38 C 0.60353(11) 0.94587(12) 0.45094(8) 0.0245(4) Uani 1 1 d . . .
C39 C 0.62060(12) 0.77191(14) 0.54556(8) 0.0298(4) Uani 1 1 d . . .
H39 H 0.5946 0.7351 0.5223 0.036 Uiso 1 1 calc R . .
C40 C 0.57394(13) 0.78182(15) 0.59272(8) 0.0363(5) Uani 1 1 d . . .
H40A H 0.5974 0.8196 0.6155 0.054 Uiso 1 1 calc R . .
H40B H 0.5686 0.7300 0.6093 0.054 Uiso 1 1 calc R . .
H40C H 0.5261 0.8022 0.5834 0.054 Uiso 1 1 calc R . .
C41 C 0.69305(14) 0.73312(16) 0.55957(9) 0.0411(6) Uani 1 1 d . . .
H41A H 0.7244 0.7311 0.5301 0.062 Uiso 1 1 calc R . .
H41B H 0.6844 0.6789 0.5718 0.062 Uiso 1 1 calc R . .
H41C H 0.7166 0.7647 0.5857 0.062 Uiso 1 1 calc R . .
C42 C 0.56044(11) 0.96765(11) 0.40454(8) 0.0253(4) Uani 1 1 d . . .
H42 H 0.5570 0.9188 0.3833 0.030 Uiso 1 1 calc R . .
C43 C 0.48299(12) 0.99301(13) 0.41830(9) 0.0306(4) Uani 1 1 d . . .
H43A H 0.4583 0.9487 0.4350 0.046 Uiso 1 1 calc R . .
H43B H 0.4565 1.0073 0.3879 0.046 Uiso 1 1 calc R . .
H43C H 0.4848 1.0391 0.4407 0.046 Uiso 1 1 calc R . .
C44 C 0.59630(14) 1.03319(13) 0.37322(9) 0.0367(5) Uani 1 1 d . . .
H44A H 0.5948 1.0838 0.3916 0.055 Uiso 1 1 calc R . .
H44B H 0.5703 1.0391 0.3416 0.055 Uiso 1 1 calc R . .
H44C H 0.6467 1.0186 0.3665 0.055 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 C18 2.1718(19) . ?
Fe C5 2.2828(18) . ?
Fe C4 2.3410(18) . ?
Fe C1 2.3422(18) . ?
Fe C3 2.3710(18) . ?
Fe C2 2.3769(19) . ?
Fe I 2.6883(3) . ?
N1 C18 1.365(2) . ?
N1 C19 1.384(2) . ?
N1 C21 1.454(2) . ?
N2 C18 1.365(2) . ?
N2 C20 1.385(2) . ?
N2 C33 1.452(2) . ?
C1 C5 1.436(3) . ?
C1 C2 1.452(3) . ?
C1 C6 1.538(3) . ?
C2 C3 1.424(3) . ?
C2 C10 1.542(3) . ?
C3 C4 1.411(3) . ?
C4 C5 1.415(3) . ?
C4 C14 1.521(3) . ?
C6 C7 1.536(3) . ?
C6 C9 1.541(3) . ?
C6 C8 1.541(3) . ?
C10 C12 1.541(3) . ?
C10 C11 1.542(3) . ?
C10 C13 1.546(3) . ?
C14 C17 1.521(3) . ?
C14 C16 1.527(3) . ?
C14 C15 1.538(3) . ?
C19 C20 1.345(3) . ?
C21 C26 1.404(3) . ?
C21 C22 1.410(3) . ?
C22 C23 1.396(3) . ?
C22 C27 1.519(3) . ?
C23 C24 1.390(4) . ?
C24 C25 1.371(4) . ?
C25 C26 1.401(3) . ?
C26 C30 1.517(3) . ?
C27 C29 1.536(3) . ?
C27 C28 1.543(3) . ?
C30 C31 1.530(3) . ?
C30 C32 1.540(3) . ?
C33 C34 1.401(3) . ?
C33 C38 1.411(3) . ?
C34 C35 1.405(3) . ?
C34 C39 1.519(3) . ?
C35 C36 1.379(4) . ?
C36 C37 1.380(3) . ?
C37 C38 1.399(3) . ?
C38 C42 1.521(3) . ?
C39 C41 1.535(3) . ?
C39 C40 1.539(3) . ?
C42 C44 1.533(3) . ?
C42 C43 1.538(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
C18 Fe C5 120.84(7) . . ?
C18 Fe C4 143.06(7) . . ?
C5 Fe C4 35.60(6) . . ?
C18 Fe C1 121.79(7) . . ?
C5 Fe C1 36.15(6) . . ?
C4 Fe C1 60.03(6) . . ?
C18 Fe C3 177.80(7) . . ?
C5 Fe C3 57.95(6) . . ?
C4 Fe C3 34.84(6) . . ?
C1 Fe C3 58.56(6) . . ?
C18 Fe C2 146.71(7) . . ?
C5 Fe C2 59.34(7) . . ?
C4 Fe C2 59.34(6) . . ?
C1 Fe C2 35.84(6) . . ?
C3 Fe C2 34.91(6) . . ?
C18 Fe I 91.62(5) . . ?
C5 Fe I 140.62(5) . . ?
C4 Fe I 105.03(5) . . ?
C1 Fe I 141.97(5) . . ?
C3 Fe I 88.78(5) . . ?
C2 Fe I 106.15(5) . . ?
C18 N1 C19 111.78(16) . . ?
C18 N1 C21 126.18(16) . . ?
C19 N1 C21 121.63(15) . . ?
C18 N2 C20 111.67(16) . . ?
C18 N2 C33 127.49(16) . . ?
C20 N2 C33 120.70(16) . . ?
C5 C1 C2 106.08(16) . . ?
C5 C1 C6 119.09(17) . . ?
C2 C1 C6 132.54(17) . . ?
C5 C1 Fe 69.67(10) . . ?
C2 C1 Fe 73.38(11) . . ?
C6 C1 Fe 134.22(13) . . ?
C3 C2 C1 106.53(16) . . ?
C3 C2 C10 121.09(17) . . ?
C1 C2 C10 132.38(17) . . ?
C3 C2 Fe 72.32(11) . . ?
C1 C2 Fe 70.78(10) . . ?
C10 C2 Fe 121.29(12) . . ?
C4 C3 C2 110.92(16) . . ?
C4 C3 Fe 71.41(11) . . ?
C2 C3 Fe 72.77(11) . . ?
C3 C4 C5 105.93(16) . . ?
C3 C4 C14 126.68(17) . . ?
C5 C4 C14 126.77(17) . . ?
C3 C4 Fe 73.74(11) . . ?
C5 C4 Fe 69.96(10) . . ?
C14 C4 Fe 128.02(13) . . ?
C4 C5 C1 110.51(16) . . ?
C4 C5 Fe 74.44(11) . . ?
C1 C5 Fe 74.18(11) . . ?
C7 C6 C1 115.69(16) . . ?
C7 C6 C9 106.52(16) . . ?
C1 C6 C9 110.41(16) . . ?
C7 C6 C8 109.35(17) . . ?
C1 C6 C8 107.47(15) . . ?
C9 C6 C8 107.10(17) . . ?
C12 C10 C2 111.76(16) . . ?
C12 C10 C11 105.71(17) . . ?
C2 C10 C11 110.17(16) . . ?
C12 C10 C13 111.03(17) . . ?
C2 C10 C13 111.71(16) . . ?
C11 C10 C13 106.13(16) . . ?
C4 C14 C17 111.89(16) . . ?
C4 C14 C16 111.32(16) . . ?
C17 C14 C16 108.12(18) . . ?
C4 C14 C15 107.72(17) . . ?
C17 C14 C15 109.0(2) . . ?
C16 C14 C15 108.68(19) . . ?
N2 C18 N1 103.18(15) . . ?
N2 C18 Fe 124.08(13) . . ?
N1 C18 Fe 128.98(13) . . ?
C20 C19 N1 106.60(16) . . ?
C19 C20 N2 106.76(17) . . ?
C26 C21 C22 123.28(19) . . ?
C26 C21 N1 119.09(18) . . ?
C22 C21 N1 117.48(17) . . ?
C23 C22 C21 117.0(2) . . ?
C23 C22 C27 121.0(2) . . ?
C21 C22 C27 121.94(18) . . ?
C24 C23 C22 120.6(2) . . ?
C25 C24 C23 120.8(2) . . ?
C24 C25 C26 121.6(2) . . ?
C25 C26 C21 116.3(2) . . ?
C25 C26 C30 120.6(2) . . ?
C21 C26 C30 122.93(19) . . ?
C22 C27 C29 114.67(19) . . ?
C22 C27 C28 111.42(17) . . ?
C29 C27 C28 106.81(17) . . ?
C26 C30 C31 113.6(2) . . ?
C26 C30 C32 108.80(19) . . ?
C31 C30 C32 109.53(19) . . ?
C34 C33 C38 122.96(18) . . ?
C34 C33 N2 118.42(18) . . ?
C38 C33 N2 118.36(17) . . ?
C33 C34 C35 116.8(2) . . ?
C33 C34 C39 123.05(18) . . ?
C35 C34 C39 120.1(2) . . ?
C36 C35 C34 121.4(2) . . ?
C35 C36 C37 120.6(2) . . ?
C36 C37 C38 121.1(2) . . ?
C37 C38 C33 117.1(2) . . ?
C37 C38 C42 121.25(19) . . ?
C33 C38 C42 121.59(17) . . ?
C34 C39 C41 111.8(2) . . ?
C34 C39 C40 111.30(18) . . ?
C41 C39 C40 109.49(18) . . ?
C38 C42 C44 113.14(18) . . ?
C38 C42 C43 110.95(17) . . ?
C44 C42 C43 109.61(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
C18 Fe C1 C5 100.01(12) . . . . ?
C4 Fe C1 C5 -36.71(11) . . . . ?
C3 Fe C1 C5 -77.43(11) . . . . ?
C2 Fe C1 C5 -114.76(15) . . . . ?
I Fe C1 C5 -112.14(11) . . . . ?
C18 Fe C1 C2 -145.22(10) . . . . ?
C5 Fe C1 C2 114.76(15) . . . . ?
C4 Fe C1 C2 78.05(11) . . . . ?
C3 Fe C1 C2 37.33(10) . . . . ?
I Fe C1 C2 2.63(14) . . . . ?
C18 Fe C1 C6 -11.3(2) . . . . ?
C5 Fe C1 C6 -111.3(2) . . . . ?
C4 Fe C1 C6 -148.0(2) . . . . ?
C3 Fe C1 C6 171.3(2) . . . . ?
C2 Fe C1 C6 134.0(2) . . . . ?
I Fe C1 C6 136.59(15) . . . . ?
C5 C1 C2 C3 -1.6(2) . . . . ?
C6 C1 C2 C3 160.48(19) . . . . ?
Fe C1 C2 C3 -63.96(13) . . . . ?
C5 C1 C2 C10 177.64(19) . . . . ?
C6 C1 C2 C10 -20.3(3) . . . . ?
Fe C1 C2 C10 115.2(2) . . . . ?
C5 C1 C2 Fe 62.40(12) . . . . ?
C6 C1 C2 Fe -135.6(2) . . . . ?
C18 Fe C2 C3 177.33(12) . . . . ?
C5 Fe C2 C3 76.79(11) . . . . ?
C4 Fe C2 C3 35.15(10) . . . . ?
C1 Fe C2 C3 115.30(15) . . . . ?
I Fe C2 C3 -63.02(11) . . . . ?
C18 Fe C2 C1 62.03(16) . . . . ?
C5 Fe C2 C1 -38.51(10) . . . . ?
C4 Fe C2 C1 -80.15(11) . . . . ?
C3 Fe C2 C1 -115.30(15) . . . . ?
I Fe C2 C1 -178.32(9) . . . . ?
C18 Fe C2 C10 -66.5(2) . . . . ?
C5 Fe C2 C10 -167.08(17) . . . . ?
C4 Fe C2 C10 151.28(17) . . . . ?
C1 Fe C2 C10 -128.6(2) . . . . ?
C3 Fe C2 C10 116.13(19) . . . . ?
I Fe C2 C10 53.11(15) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C10 C2 C3 C4 -177.97(16) . . . . ?
Fe C2 C3 C4 -61.59(14) . . . . ?
C1 C2 C3 Fe 62.93(12) . . . . ?
C10 C2 C3 Fe -116.38(17) . . . . ?
C18 Fe C3 C4 -18.3(18) . . . . ?
C5 Fe C3 C4 38.77(11) . . . . ?
C1 Fe C3 C4 81.56(12) . . . . ?
C2 Fe C3 C4 119.92(16) . . . . ?
I Fe C3 C4 -118.97(10) . . . . ?
C18 Fe C3 C2 -138.2(17) . . . . ?
C5 Fe C3 C2 -81.14(12) . . . . ?
C4 Fe C3 C2 -119.92(16) . . . . ?
C1 Fe C3 C2 -38.35(11) . . . . ?
I Fe C3 C2 121.11(10) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
Fe C3 C4 C5 -62.97(12) . . . . ?
C2 C3 C4 C14 -171.94(18) . . . . ?
Fe C3 C4 C14 125.64(19) . . . . ?
C2 C3 C4 Fe 62.42(14) . . . . ?
C18 Fe C4 C3 178.85(11) . . . . ?
C5 Fe C4 C3 -114.25(16) . . . . ?
C1 Fe C4 C3 -76.97(11) . . . . ?
C2 Fe C4 C3 -35.21(11) . . . . ?
I Fe C4 C3 64.91(11) . . . . ?
C18 Fe C4 C5 -66.90(16) . . . . ?
C1 Fe C4 C5 37.28(11) . . . . ?
C3 Fe C4 C5 114.25(16) . . . . ?
C2 Fe C4 C5 79.04(12) . . . . ?
I Fe C4 C5 179.16(10) . . . . ?
C18 Fe C4 C14 54.7(2) . . . . ?
C5 Fe C4 C14 121.6(2) . . . . ?
C1 Fe C4 C14 158.85(18) . . . . ?
C3 Fe C4 C14 -124.2(2) . . . . ?
C2 Fe C4 C14 -159.39(18) . . . . ?
I Fe C4 C14 -59.27(16) . . . . ?
C3 C4 C5 C1 -0.5(2) . . . . ?
C14 C4 C5 C1 170.90(17) . . . . ?
Fe C4 C5 C1 -66.02(13) . . . . ?
C3 C4 C5 Fe 65.54(13) . . . . ?
C14 C4 C5 Fe -123.08(19) . . . . ?
C2 C1 C5 C4 1.3(2) . . . . ?
C6 C1 C5 C4 -163.65(16) . . . . ?
Fe C1 C5 C4 66.19(13) . . . . ?
C2 C1 C5 Fe -64.90(13) . . . . ?
C6 C1 C5 Fe 130.16(16) . . . . ?
C18 Fe C5 C4 139.93(11) . . . . ?
C1 Fe C5 C4 -117.19(16) . . . . ?
C3 Fe C5 C4 -37.92(11) . . . . ?
C2 Fe C5 C4 -79.02(12) . . . . ?
I Fe C5 C4 -1.28(15) . . . . ?
C18 Fe C5 C1 -102.88(12) . . . . ?
C4 Fe C5 C1 117.19(16) . . . . ?
C3 Fe C5 C1 79.27(12) . . . . ?
C2 Fe C5 C1 38.18(10) . . . . ?
I Fe C5 C1 115.91(10) . . . . ?
C5 C1 C6 C7 -152.65(17) . . . . ?
C2 C1 C6 C7 47.2(3) . . . . ?
Fe C1 C6 C7 -63.4(2) . . . . ?
C5 C1 C6 C9 -31.6(2) . . . . ?
C2 C1 C6 C9 168.20(19) . . . . ?
Fe C1 C6 C9 57.6(2) . . . . ?
C5 C1 C6 C8 84.9(2) . . . . ?
C2 C1 C6 C8 -75.3(3) . . . . ?
Fe C1 C6 C8 174.11(15) . . . . ?
C3 C2 C10 C12 117.7(2) . . . . ?
C1 C2 C10 C12 -61.4(3) . . . . ?
Fe C2 C10 C12 30.5(2) . . . . ?
C3 C2 C10 C11 0.5(2) . . . . ?
C1 C2 C10 C11 -178.65(19) . . . . ?
Fe C2 C10 C11 -86.76(18) . . . . ?
C3 C2 C10 C13 -117.2(2) . . . . ?
C1 C2 C10 C13 63.7(3) . . . . ?
Fe C2 C10 C13 155.55(13) . . . . ?
C3 C4 C14 C17 -34.5(3) . . . . ?
C5 C4 C14 C17 155.8(2) . . . . ?
Fe C4 C14 C17 63.5(2) . . . . ?
C3 C4 C14 C16 -155.6(2) . . . . ?
C5 C4 C14 C16 34.7(3) . . . . ?
Fe C4 C14 C16 -57.6(2) . . . . ?
C3 C4 C14 C15 85.3(2) . . . . ?
C5 C4 C14 C15 -84.3(2) . . . . ?
Fe C4 C14 C15 -176.69(16) . . . . ?
C20 N2 C18 N1 1.1(2) . . . . ?
C33 N2 C18 N1 -174.44(17) . . . . ?
C20 N2 C18 Fe -158.70(13) . . . . ?
C33 N2 C18 Fe 25.8(3) . . . . ?
C19 N1 C18 N2 -1.4(2) . . . . ?
C21 N1 C18 N2 171.33(17) . . . . ?
C19 N1 C18 Fe 157.04(14) . . . . ?
C21 N1 C18 Fe -30.3(3) . . . . ?
C5 Fe C18 N2 -78.51(16) . . . . ?
C4 Fe C18 N2 -39.9(2) . . . . ?
C1 Fe C18 N2 -121.08(15) . . . . ?
C3 Fe C18 N2 -22.6(18) . . . . ?
C2 Fe C18 N2 -158.56(13) . . . . ?
I Fe C18 N2 78.06(14) . . . . ?
C5 Fe C18 N1 127.12(16) . . . . ?
C4 Fe C18 N1 165.71(14) . . . . ?
C1 Fe C18 N1 84.55(17) . . . . ?
C3 Fe C18 N1 -177(100) . . . . ?
C2 Fe C18 N1 47.1(2) . . . . ?
I Fe C18 N1 -76.31(16) . . . . ?
C18 N1 C19 C20 1.2(2) . . . . ?
C21 N1 C19 C20 -171.93(17) . . . . ?
N1 C19 C20 N2 -0.4(2) . . . . ?
C18 N2 C20 C19 -0.4(2) . . . . ?
C33 N2 C20 C19 175.44(17) . . . . ?
C18 N1 C21 C26 103.3(2) . . . . ?
C19 N1 C21 C26 -84.7(2) . . . . ?
C18 N1 C21 C22 -80.9(2) . . . . ?
C19 N1 C21 C22 91.2(2) . . . . ?
C26 C21 C22 C23 -6.7(3) . . . . ?
N1 C21 C22 C23 177.69(17) . . . . ?
C26 C21 C22 C27 169.81(18) . . . . ?
N1 C21 C22 C27 -5.8(3) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C27 C22 C23 C24 -175.6(2) . . . . ?
C22 C23 C24 C25 4.0(3) . . . . ?
C23 C24 C25 C26 -3.3(4) . . . . ?
C24 C25 C26 C21 -2.1(3) . . . . ?
C24 C25 C26 C30 172.5(2) . . . . ?
C22 C21 C26 C25 7.3(3) . . . . ?
N1 C21 C26 C25 -177.18(17) . . . . ?
C22 C21 C26 C30 -167.17(19) . . . . ?
N1 C21 C26 C30 8.4(3) . . . . ?
C23 C22 C27 C29 -23.9(3) . . . . ?
C21 C22 C27 C29 159.70(18) . . . . ?
C23 C22 C27 C28 97.5(2) . . . . ?
C21 C22 C27 C28 -78.8(2) . . . . ?
C25 C26 C30 C31 41.8(3) . . . . ?
C21 C26 C30 C31 -144.0(2) . . . . ?
C25 C26 C30 C32 -80.4(3) . . . . ?
C21 C26 C30 C32 93.8(2) . . . . ?
C18 N2 C33 C34 -114.7(2) . . . . ?
C20 N2 C33 C34 70.2(2) . . . . ?
C18 N2 C33 C38 71.1(2) . . . . ?
C20 N2 C33 C38 -104.1(2) . . . . ?
C38 C33 C34 C35 0.5(3) . . . . ?
N2 C33 C34 C35 -173.46(17) . . . . ?
C38 C33 C34 C39 179.57(18) . . . . ?
N2 C33 C34 C39 5.6(3) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C39 C34 C35 C36 -179.6(2) . . . . ?
C34 C35 C36 C37 -0.2(3) . . . . ?
C35 C36 C37 C38 0.9(3) . . . . ?
C36 C37 C38 C33 -0.8(3) . . . . ?
C36 C37 C38 C42 177.43(19) . . . . ?
C34 C33 C38 C37 0.1(3) . . . . ?
N2 C33 C38 C37 174.09(17) . . . . ?
C34 C33 C38 C42 -178.13(18) . . . . ?
N2 C33 C38 C42 -4.2(3) . . . . ?
C33 C34 C39 C41 133.6(2) . . . . ?
C35 C34 C39 C41 -47.4(3) . . . . ?
C33 C34 C39 C40 -103.6(2) . . . . ?
C35 C34 C39 C40 75.4(2) . . . . ?
C37 C38 C42 C44 22.9(3) . . . . ?
C33 C38 C42 C44 -158.93(18) . . . . ?
C37 C38 C42 C43 -100.8(2) . . . . ?
C33 C38 C42 C43 77.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        74.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.053

#=============================================================================
#  end of cif data for "mima44" (compound 5)
#=============================================================================

#=============================================================================
#  end of combined cif data
#=============================================================================
