# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1450155'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_vrf_PLAT910_2                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         12 Report
RESPONSE: These data were collected with an fixed CCD camera. It is not 
possible to increase the distance from the crystal to the detector, 
which prevented the collection of additional images to overcome
this alert. However this fact does not present a problem since there are 8271 
independent reflections and a data/parameter ratio of ~20. 
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            mini-15021
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H56 Fe N2 O'
_chemical_formula_sum            'C40 H56 Fe N2 O'
_chemical_formula_weight         636.71

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.9741(4)
_cell_length_b                   21.7440(8)
_cell_length_c                   15.2450(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.681(7)
_cell_angle_gamma                90
_cell_volume                     3613.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    50068
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.449
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.8
_diffrn_reflns_number            61279
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.066
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8271
_reflns_number_gt                6256
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_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 hydrogen atoms were first found in the difference map, then generated 
 geometrically and refined as riding atoms with C-H distances = 0.95- 0.99 
 Å and Uiso(H) = 1.2 times Ueq(C) for CH groups and Uiso(H) 
 = 1.5 times Ueq(C) for CH3 groups.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+3.0649P] 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         8271
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.17095(3) 0.74860(2) 0.54575(2) 0.02063(10) Uani 1 1 d . . . . .
N11 N 0.1216(2) 0.83505(9) 0.52358(14) 0.0209(5) Uani 1 1 d . . . . .
N21 N 0.07617(19) 0.74368(9) 0.64830(14) 0.0211(5) Uani 1 1 d . . . . .
C11 C -0.0170(3) 0.92362(12) 0.51437(19) 0.0280(6) Uani 1 1 d . . . . .
H11A H 0.0566 0.9457 0.5012 0.042 Uiso 1 1 calc R U . . .
H11B H -0.0557 0.9462 0.5594 0.042 Uiso 1 1 calc R U . . .
H11C H -0.0748 0.9203 0.4605 0.042 Uiso 1 1 calc R U . . .
C21 C 0.0185(2) 0.85987(11) 0.54830(17) 0.0210(6) Uani 1 1 d . . . . .
C31 C -0.0540(2) 0.83192(11) 0.60734(17) 0.0205(5) Uani 1 1 d . . . . .
C41 C -0.0180(2) 0.78076(11) 0.66124(17) 0.0197(5) Uani 1 1 d . . . . .
C51 C -0.0868(2) 0.76825(12) 0.73998(18) 0.0232(6) Uani 1 1 d . . . . .
H51A H -0.1660 0.7491 0.7198 0.035 Uiso 1 1 calc R U . . .
H51B H -0.1005 0.8071 0.7700 0.035 Uiso 1 1 calc R U . . .
H51C H -0.0384 0.7405 0.7810 0.035 Uiso 1 1 calc R U . . .
C61 C -0.1751(2) 0.86303(13) 0.62075(19) 0.0278(6) Uani 1 1 d . . . . .
H61A H -0.2282 0.8336 0.6469 0.042 Uiso 1 1 calc R U . . .
H61B H -0.2158 0.8771 0.5636 0.042 Uiso 1 1 calc R U . . .
H61C H -0.1590 0.8984 0.6603 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2024(3) 0.87306(12) 0.47911(18) 0.0250(6) Uani 1 1 d . . . . .
C22 C 0.2938(3) 0.90626(13) 0.5303(2) 0.0326(7) Uani 1 1 d . . . . .
C32 C 0.3728(3) 0.94233(16) 0.4875(2) 0.0496(9) Uani 1 1 d . . . . .
H32 H 0.4346 0.9656 0.5214 0.060 Uiso 1 1 calc R U . . .
C42 C 0.3633(3) 0.94495(18) 0.3968(3) 0.0543(10) Uani 1 1 d . . . . .
H42 H 0.4186 0.9696 0.3685 0.065 Uiso 1 1 calc R U . . .
C52 C 0.2742(3) 0.91201(16) 0.3475(2) 0.0463(9) Uani 1 1 d . . . . .
H52 H 0.2683 0.9142 0.2849 0.056 Uiso 1 1 calc R U . . .
C62 C 0.1917(3) 0.87530(13) 0.3868(2) 0.0319(7) Uani 1 1 d . . . . .
C72 C 0.3090(3) 0.90327(15) 0.6293(2) 0.0415(8) Uani 1 1 d . . . . .
H72A H 0.2285 0.8982 0.6502 0.062 Uiso 1 1 calc R U . . .
H72B H 0.3469 0.9414 0.6534 0.062 Uiso 1 1 calc R U . . .
H72C H 0.3615 0.8683 0.6490 0.062 Uiso 1 1 calc R U . . .
C82 C 0.0938(4) 0.84011(16) 0.3314(2) 0.0474(9) Uani 1 1 d . . . . .
H82A H 0.0848 0.7994 0.3575 0.071 Uiso 1 1 calc R U . . .
H82B H 0.1165 0.8355 0.2715 0.071 Uiso 1 1 calc R U . . .
H82C H 0.0159 0.8624 0.3291 0.071 Uiso 1 1 calc R U . . .
C13 C 0.1135(2) 0.69560(12) 0.71086(18) 0.0224(6) Uani 1 1 d . . . . .
C23 C 0.2046(2) 0.70704(13) 0.78046(19) 0.0252(6) Uani 1 1 d . . . . .
C33 C 0.2443(3) 0.65920(13) 0.8368(2) 0.0314(7) Uani 1 1 d . . . . .
H33 H 0.3061 0.6666 0.8846 0.038 Uiso 1 1 calc R U . . .
C43 C 0.1951(3) 0.60071(13) 0.8245(2) 0.0351(7) Uani 1 1 d . . . . .
H43 H 0.2239 0.5681 0.8630 0.042 Uiso 1 1 calc R U . . .
C53 C 0.1045(3) 0.59020(13) 0.7561(2) 0.0334(7) Uani 1 1 d . . . . .
H53 H 0.0714 0.5500 0.7478 0.040 Uiso 1 1 calc R U . . .
C63 C 0.0596(2) 0.63704(12) 0.69850(19) 0.0248(6) Uani 1 1 d . . . . .
C73 C 0.2554(3) 0.77096(14) 0.7964(2) 0.0352(7) Uani 1 1 d . . . . .
H73A H 0.2935 0.7846 0.7447 0.053 Uiso 1 1 calc R U . . .
H73B H 0.3171 0.7707 0.8484 0.053 Uiso 1 1 calc R U . . .
H73C H 0.1888 0.7992 0.8066 0.053 Uiso 1 1 calc R U . . .
C83 C -0.0488(3) 0.62556(13) 0.63038(19) 0.0309(7) Uani 1 1 d . . . . .
H83A H -0.1249 0.6325 0.6568 0.046 Uiso 1 1 calc R U . . .
H83B H -0.0466 0.5830 0.6095 0.046 Uiso 1 1 calc R U . . .
H83C H -0.0454 0.6537 0.5805 0.046 Uiso 1 1 calc R U . . .
O14 O 0.25084(18) 0.70054(9) 0.47370(12) 0.0285(4) Uani 1 1 d . . . . .
C14 C 0.3306(2) 0.66009(11) 0.44563(16) 0.0205(5) Uani 1 1 d . . . . .
C24 C 0.4575(2) 0.66622(12) 0.47021(17) 0.0225(6) Uani 1 1 d . . . . .
C34 C 0.5360(2) 0.62418(12) 0.43634(18) 0.0241(6) Uani 1 1 d . . . . .
H34 H 0.6218 0.6287 0.4523 0.029 Uiso 1 1 calc R U . . .
C44 C 0.4955(2) 0.57619(11) 0.38070(17) 0.0205(5) Uani 1 1 d . . . . .
C54 C 0.3692(2) 0.57098(11) 0.35875(16) 0.0188(5) Uani 1 1 d . . . . .
H54 H 0.3389 0.5381 0.3214 0.023 Uiso 1 1 calc R U . . .
C64 C 0.2851(2) 0.61141(11) 0.38871(16) 0.0187(5) Uani 1 1 d . . . . .
C74 C 0.5104(3) 0.71843(13) 0.5320(2) 0.0322(7) Uani 1 1 d . . . . .
C84 C 0.4507(4) 0.71938(17) 0.6183(2) 0.0561(11) Uani 1 1 d . . . . .
H84A H 0.3676 0.7363 0.6068 0.084 Uiso 1 1 calc R U . . .
H84B H 0.4997 0.7451 0.6619 0.084 Uiso 1 1 calc R U . . .
H84C H 0.4467 0.6774 0.6411 0.084 Uiso 1 1 calc R U . . .
C94 C 0.4927(3) 0.78071(13) 0.4853(2) 0.0352(7) Uani 1 1 d . . . . .
H94A H 0.5410 0.7818 0.4351 0.053 Uiso 1 1 calc R U . . .
H94B H 0.5200 0.8137 0.5268 0.053 Uiso 1 1 calc R U . . .
H94C H 0.4057 0.7865 0.4640 0.053 Uiso 1 1 calc R U . . .
C104 C 0.6482(3) 0.71003(17) 0.5585(3) 0.0670(13) Uani 1 1 d . . . . .
H10A H 0.6632 0.6700 0.5874 0.101 Uiso 1 1 calc R U . . .
H10B H 0.6786 0.7428 0.5995 0.101 Uiso 1 1 calc R U . . .
H10C H 0.6912 0.7119 0.5057 0.101 Uiso 1 1 calc R U . . .
C114 C 0.5820(2) 0.52842(12) 0.34596(19) 0.0254(6) Uani 1 1 d . . . . .
C124 C 0.7166(3) 0.54594(15) 0.3680(2) 0.0414(8) Uani 1 1 d . . . . .
H12A H 0.7311 0.5863 0.3424 0.062 Uiso 1 1 calc R U . . .
H12B H 0.7683 0.5151 0.3435 0.062 Uiso 1 1 calc R U . . .
H12C H 0.7371 0.5478 0.4322 0.062 Uiso 1 1 calc R U . . .
C134 C 0.5534(3) 0.52336(15) 0.2452(2) 0.0396(8) Uani 1 1 d . . . . .
H13A H 0.4696 0.5081 0.2303 0.059 Uiso 1 1 calc R U . . .
H13B H 0.6113 0.4948 0.2225 0.059 Uiso 1 1 calc R U . . .
H13C H 0.5611 0.5640 0.2185 0.059 Uiso 1 1 calc R U . . .
C144 C 0.5623(3) 0.46553(13) 0.3866(2) 0.0371(7) Uani 1 1 d . . . . .
H14A H 0.5810 0.4680 0.4509 0.056 Uiso 1 1 calc R U . . .
H14B H 0.6164 0.4353 0.3633 0.056 Uiso 1 1 calc R U . . .
H14C H 0.4766 0.4529 0.3715 0.056 Uiso 1 1 calc R U . . .
C154 C 0.1472(2) 0.60189(12) 0.36304(18) 0.0239(6) Uani 1 1 d . . . . .
C164 C 0.0868(3) 0.58566(17) 0.4460(2) 0.0423(8) Uani 1 1 d . . . . .
H16A H 0.1196 0.5464 0.4700 0.063 Uiso 1 1 calc R U . . .
H16B H -0.0021 0.5821 0.4305 0.063 Uiso 1 1 calc R U . . .
H16C H 0.1044 0.6181 0.4903 0.063 Uiso 1 1 calc R U . . .
C174 C 0.0875(3) 0.65951(14) 0.3177(2) 0.0361(8) Uani 1 1 d . . . . .
H17A H 0.0983 0.6945 0.3584 0.054 Uiso 1 1 calc R U . . .
H17B H -0.0002 0.6520 0.3013 0.054 Uiso 1 1 calc R U . . .
H17C H 0.1265 0.6687 0.2645 0.054 Uiso 1 1 calc R U . . .
C184 C 0.1197(3) 0.54926(13) 0.2969(2) 0.0316(7) Uani 1 1 d . . . . .
H18A H 0.1549 0.5589 0.2423 0.047 Uiso 1 1 calc R U . . .
H18B H 0.0307 0.5442 0.2838 0.047 Uiso 1 1 calc R U . . .
H18C H 0.1560 0.5111 0.3222 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O14 1.8142(18) . ?
Fe1 N11 1.974(2) . ?
Fe1 N21 1.979(2) . ?
N11 C21 1.347(3) . ?
N11 C12 1.438(3) . ?
N21 C41 1.343(3) . ?
N21 C13 1.442(3) . ?
C11 C21 1.514(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.407(4) . ?
C31 C41 1.412(4) . ?
C31 C61 1.525(4) . ?
C41 C51 1.516(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C12 C22 1.398(4) . ?
C12 C62 1.400(4) . ?
C22 C32 1.387(4) . ?
C22 C72 1.500(4) . ?
C32 C42 1.376(5) . ?
C32 H32 0.9500 . ?
C42 C52 1.364(5) . ?
C42 H42 0.9500 . ?
C52 C62 1.393(4) . ?
C52 H52 0.9500 . ?
C62 C82 1.497(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 C23 1.393(4) . ?
C13 C63 1.407(4) . ?
C23 C33 1.386(4) . ?
C23 C73 1.507(4) . ?
C33 C43 1.386(4) . ?
C33 H33 0.9500 . ?
C43 C53 1.374(4) . ?
C43 H43 0.9500 . ?
C53 C63 1.397(4) . ?
C53 H53 0.9500 . ?
C63 C83 1.506(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
O14 C14 1.345(3) . ?
C14 C24 1.406(4) . ?
C14 C64 1.421(3) . ?
C24 C34 1.396(4) . ?
C24 C74 1.545(4) . ?
C34 C44 1.385(4) . ?
C34 H34 0.9500 . ?
C44 C54 1.392(4) . ?
C44 C114 1.542(4) . ?
C54 C64 1.389(3) . ?
C54 H54 0.9500 . ?
C64 C154 1.533(4) . ?
C74 C104 1.531(4) . ?
C74 C94 1.532(4) . ?
C74 C84 1.535(5) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C114 C124 1.525(4) . ?
C114 C144 1.527(4) . ?
C114 C134 1.536(4) . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
C154 C184 1.532(4) . ?
C154 C164 1.535(4) . ?
C154 C174 1.540(4) . ?
C164 H16A 0.9800 . ?
C164 H16B 0.9800 . ?
C164 H16C 0.9800 . ?
C174 H17A 0.9800 . ?
C174 H17B 0.9800 . ?
C174 H17C 0.9800 . ?
C184 H18A 0.9800 . ?
C184 H18B 0.9800 . ?
C184 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 Fe1 N11 125.94(9) . . ?
O14 Fe1 N21 141.50(9) . . ?
N11 Fe1 N21 91.60(9) . . ?
C21 N11 C12 119.1(2) . . ?
C21 N11 Fe1 123.79(17) . . ?
C12 N11 Fe1 117.15(17) . . ?
C41 N21 C13 120.1(2) . . ?
C41 N21 Fe1 124.58(17) . . ?
C13 N21 Fe1 115.27(16) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 124.2(2) . . ?
N11 C21 C11 117.5(2) . . ?
C31 C21 C11 118.2(2) . . ?
C21 C31 C41 124.8(2) . . ?
C21 C31 C61 117.4(2) . . ?
C41 C31 C61 117.5(2) . . ?
N21 C41 C31 123.8(2) . . ?
N21 C41 C51 118.1(2) . . ?
C31 C41 C51 118.1(2) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C22 C12 C62 121.0(3) . . ?
C22 C12 N11 118.4(2) . . ?
C62 C12 N11 120.7(2) . . ?
C32 C22 C12 118.4(3) . . ?
C32 C22 C72 119.7(3) . . ?
C12 C22 C72 121.9(3) . . ?
C42 C32 C22 121.2(3) . . ?
C42 C32 H32 119.4 . . ?
C22 C32 H32 119.4 . . ?
C52 C42 C32 119.8(3) . . ?
C52 C42 H42 120.1 . . ?
C32 C42 H42 120.1 . . ?
C42 C52 C62 121.6(3) . . ?
C42 C52 H52 119.2 . . ?
C62 C52 H52 119.2 . . ?
C52 C62 C12 118.0(3) . . ?
C52 C62 C82 120.7(3) . . ?
C12 C62 C82 121.3(3) . . ?
C22 C72 H72A 109.5 . . ?
C22 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C22 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C82 H82A 109.5 . . ?
C62 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C62 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C23 C13 C63 121.1(2) . . ?
C23 C13 N21 119.8(2) . . ?
C63 C13 N21 119.0(2) . . ?
C33 C23 C13 118.9(3) . . ?
C33 C23 C73 120.5(3) . . ?
C13 C23 C73 120.5(2) . . ?
C43 C33 C23 121.0(3) . . ?
C43 C33 H33 119.5 . . ?
C23 C33 H33 119.5 . . ?
C53 C43 C33 119.4(3) . . ?
C53 C43 H43 120.3 . . ?
C33 C43 H43 120.3 . . ?
C43 C53 C63 121.8(3) . . ?
C43 C53 H53 119.1 . . ?
C63 C53 H53 119.1 . . ?
C53 C63 C13 117.6(3) . . ?
C53 C63 C83 120.4(3) . . ?
C13 C63 C83 121.9(2) . . ?
C23 C73 H73A 109.5 . . ?
C23 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C23 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C63 C83 H83A 109.5 . . ?
C63 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C63 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C14 O14 Fe1 161.32(18) . . ?
O14 C14 C24 120.9(2) . . ?
O14 C14 C64 119.1(2) . . ?
C24 C14 C64 120.0(2) . . ?
C34 C24 C14 118.3(2) . . ?
C34 C24 C74 120.2(2) . . ?
C14 C24 C74 121.5(2) . . ?
C44 C34 C24 123.5(2) . . ?
C44 C34 H34 118.2 . . ?
C24 C34 H34 118.2 . . ?
C34 C44 C54 116.6(2) . . ?
C34 C44 C114 123.5(2) . . ?
C54 C44 C114 119.9(2) . . ?
C64 C54 C44 123.4(2) . . ?
C64 C54 H54 118.3 . . ?
C44 C54 H54 118.3 . . ?
C54 C64 C14 118.2(2) . . ?
C54 C64 C154 120.3(2) . . ?
C14 C64 C154 121.5(2) . . ?
C104 C74 C94 107.2(3) . . ?
C104 C74 C84 106.4(3) . . ?
C94 C74 C84 110.0(3) . . ?
C104 C74 C24 111.3(3) . . ?
C94 C74 C24 110.3(2) . . ?
C84 C74 C24 111.4(3) . . ?
C74 C84 H84A 109.5 . . ?
C74 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C74 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C74 C94 H94A 109.5 . . ?
C74 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C74 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C74 C104 H10A 109.5 . . ?
C74 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C74 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C124 C114 C144 108.3(2) . . ?
C124 C114 C134 108.5(3) . . ?
C144 C114 C134 108.6(2) . . ?
C124 C114 C44 112.1(2) . . ?
C144 C114 C44 110.0(2) . . ?
C134 C114 C44 109.2(2) . . ?
C114 C124 H12A 109.5 . . ?
C114 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
C114 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C114 C134 H13A 109.5 . . ?
C114 C134 H13B 109.5 . . ?
H13A C134 H13B 109.5 . . ?
C114 C134 H13C 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C114 C144 H14A 109.5 . . ?
C114 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
C114 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C184 C154 C64 112.4(2) . . ?
C184 C154 C164 107.4(2) . . ?
C64 C154 C164 109.2(2) . . ?
C184 C154 C174 105.7(2) . . ?
C64 C154 C174 111.1(2) . . ?
C164 C154 C174 110.8(2) . . ?
C154 C164 H16A 109.5 . . ?
C154 C164 H16B 109.5 . . ?
H16A C164 H16B 109.5 . . ?
C154 C164 H16C 109.5 . . ?
H16A C164 H16C 109.5 . . ?
H16B C164 H16C 109.5 . . ?
C154 C174 H17A 109.5 . . ?
C154 C174 H17B 109.5 . . ?
H17A C174 H17B 109.5 . . ?
C154 C174 H17C 109.5 . . ?
H17A C174 H17C 109.5 . . ?
H17B C174 H17C 109.5 . . ?
C154 C184 H18A 109.5 . . ?
C154 C184 H18B 109.5 . . ?
H18A C184 H18B 109.5 . . ?
C154 C184 H18C 109.5 . . ?
H18A C184 H18C 109.5 . . ?
H18B C184 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N11 C21 C31 -166.3(2) . . . . ?
Fe1 N11 C21 C31 13.1(4) . . . . ?
C12 N11 C21 C11 9.9(4) . . . . ?
Fe1 N11 C21 C11 -170.69(18) . . . . ?
N11 C21 C31 C41 12.7(4) . . . . ?
C11 C21 C31 C41 -163.5(2) . . . . ?
N11 C21 C31 C61 -173.7(2) . . . . ?
C11 C21 C31 C61 10.1(4) . . . . ?
C13 N21 C41 C31 174.7(2) . . . . ?
Fe1 N21 C41 C31 -6.2(3) . . . . ?
C13 N21 C41 C51 -3.2(3) . . . . ?
Fe1 N21 C41 C51 175.86(17) . . . . ?
C21 C31 C41 N21 -16.4(4) . . . . ?
C61 C31 C41 N21 170.0(2) . . . . ?
C21 C31 C41 C51 161.5(2) . . . . ?
C61 C31 C41 C51 -12.2(3) . . . . ?
C21 N11 C12 C22 88.4(3) . . . . ?
Fe1 N11 C12 C22 -91.1(3) . . . . ?
C21 N11 C12 C62 -93.4(3) . . . . ?
Fe1 N11 C12 C62 87.1(3) . . . . ?
C62 C12 C22 C32 1.0(5) . . . . ?
N11 C12 C22 C32 179.2(3) . . . . ?
C62 C12 C22 C72 -178.4(3) . . . . ?
N11 C12 C22 C72 -0.2(4) . . . . ?
C12 C22 C32 C42 -1.0(5) . . . . ?
C72 C22 C32 C42 178.4(4) . . . . ?
C22 C32 C42 C52 0.5(6) . . . . ?
C32 C42 C52 C62 -0.1(6) . . . . ?
C42 C52 C62 C12 0.1(5) . . . . ?
C42 C52 C62 C82 179.3(3) . . . . ?
C22 C12 C62 C52 -0.5(4) . . . . ?
N11 C12 C62 C52 -178.7(3) . . . . ?
C22 C12 C62 C82 -179.7(3) . . . . ?
N11 C12 C62 C82 2.1(4) . . . . ?
C41 N21 C13 C23 -92.1(3) . . . . ?
Fe1 N21 C13 C23 88.8(3) . . . . ?
C41 N21 C13 C63 90.1(3) . . . . ?
Fe1 N21 C13 C63 -89.1(2) . . . . ?
C63 C13 C23 C33 1.6(4) . . . . ?
N21 C13 C23 C33 -176.2(2) . . . . ?
C63 C13 C23 C73 -175.9(3) . . . . ?
N21 C13 C23 C73 6.3(4) . . . . ?
C13 C23 C33 C43 0.3(4) . . . . ?
C73 C23 C33 C43 177.8(3) . . . . ?
C23 C33 C43 C53 -0.9(5) . . . . ?
C33 C43 C53 C63 -0.3(5) . . . . ?
C43 C53 C63 C13 2.1(4) . . . . ?
C43 C53 C63 C83 -173.5(3) . . . . ?
C23 C13 C63 C53 -2.8(4) . . . . ?
N21 C13 C63 C53 175.1(2) . . . . ?
C23 C13 C63 C83 172.8(2) . . . . ?
N21 C13 C63 C83 -9.4(4) . . . . ?
N11 Fe1 O14 C14 136.3(6) . . . . ?
N21 Fe1 O14 C14 -58.4(6) . . . . ?
Fe1 O14 C14 C24 -51.9(7) . . . . ?
Fe1 O14 C14 C64 129.5(5) . . . . ?
O14 C14 C24 C34 -177.6(2) . . . . ?
C64 C14 C24 C34 0.9(4) . . . . ?
O14 C14 C24 C74 1.5(4) . . . . ?
C64 C14 C24 C74 -179.9(2) . . . . ?
C14 C24 C34 C44 -0.9(4) . . . . ?
C74 C24 C34 C44 179.9(2) . . . . ?
C24 C34 C44 C54 0.0(4) . . . . ?
C24 C34 C44 C114 -177.8(2) . . . . ?
C34 C44 C54 C64 0.9(4) . . . . ?
C114 C44 C54 C64 178.8(2) . . . . ?
C44 C54 C64 C14 -0.9(4) . . . . ?
C44 C54 C64 C154 -178.8(2) . . . . ?
O14 C14 C64 C54 178.5(2) . . . . ?
C24 C14 C64 C54 -0.1(4) . . . . ?
O14 C14 C64 C154 -3.6(4) . . . . ?
C24 C14 C64 C154 177.8(2) . . . . ?
C34 C24 C74 C104 -8.5(4) . . . . ?
C14 C24 C74 C104 172.4(3) . . . . ?
C34 C24 C74 C94 110.4(3) . . . . ?
C14 C24 C74 C94 -68.8(3) . . . . ?
C34 C24 C74 C84 -127.1(3) . . . . ?
C14 C24 C74 C84 53.8(4) . . . . ?
C34 C44 C114 C124 -9.0(4) . . . . ?
C54 C44 C114 C124 173.4(2) . . . . ?
C34 C44 C114 C144 111.6(3) . . . . ?
C54 C44 C114 C144 -66.1(3) . . . . ?
C34 C44 C114 C134 -129.3(3) . . . . ?
C54 C44 C114 C134 53.0(3) . . . . ?
C54 C64 C154 C184 -5.6(3) . . . . ?
C14 C64 C154 C184 176.5(2) . . . . ?
C54 C64 C154 C164 113.6(3) . . . . ?
C14 C64 C154 C164 -64.3(3) . . . . ?
C54 C64 C154 C174 -123.9(3) . . . . ?
C14 C64 C154 C174 58.2(3) . . . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1450156'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_vrf_RINTA01_3                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The overall quality of the data was poor due to crystal quality. The pentane solvent molecule in the crystal lattice caused the crystals to dissolve into the immersion oil during screening which affected the material's crystallinity. The crystal also was very small, which exacerbated the already weak diffraction.
;
_vrf_THETM01_3                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal used for the data collection did not scatter well at higher resolution shells. A high resolution cut-off of 0.87 angstroms was applied to the data based on the increase in Rint at resolution shells higher than 0.87 angstroms.
;
_vrf_PLAT020_3                   
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.268 Report
RESPONSE: See the responses to RINTA01 and THETMO01.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            007-14177
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H82 Fe3 N8, 0.5(C6 H14)'
_chemical_formula_sum            'C69 H89 Fe3 N8'
_chemical_formula_weight         1198.03

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   25.7232(18)
_cell_length_b                   12.6083(4)
_cell_length_c                   38.521(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.547(9)
_cell_angle_gamma                90
_cell_volume                     12481.1(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    61855
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             5096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.874
_shelx_estimated_absorpt_T_min   0.386
_shelx_estimated_absorpt_T_max   0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            191159
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_av_R_equivalents  0.2679
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         62.390
_diffrn_reflns_theta_full        62.390
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9856
_reflns_number_gt                5894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
_computing_publication_material  'SHELXL-2013/2 (Sheldrick, 2014)'
_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 hydrogen atoms were first found in the difference map, then generated geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) = 1.5 times Ueq(C) for CH3 groups. The only  exception is H2, which was found in the difference map and semi-freely refined.

The hexane solvent is disordered with respect to the crystallographic screw axis. The difference map suggests electron density that could be modeled as a heptane. However, under closer inspection the terminal methyl groups where found to each represent a half of one carbon atom.  The suggests that the 5 core carbon atoms are fully occupied, while the terminal carbon has two disordered positions.  The hydrogen atoms on the hexane molecule were geometrically generated and refined with a riding model to reflect this disorder. No special restraints were needed for the solvent model.  The only constraints used reflect the disordered position of the terminal methyl with respect to the screw axis.

One of the flanking xylene groups is disordered. The atoms are modeled over two positions and involve {C19A C29A C39A C49A C59A C69A C79A C89A} and {C19B C29B C39B C49B C59B C69B C79B C89B}. The thermal ellipsoids were expected to have similar directions. The "A" and "B" components of the disorder were each restrained with a ridged bond restraints to reflect this fact.  The site occupancies of the "A" and "B" components were freely refined and covered at the values of 0.43(3) and 0.57(3), respectively.  The atom C69A and C89A were constrained to have the same thermal parameter due to the near superposition of C89A with C89B.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1183P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9856
_refine_ls_number_parameters     822
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2180
_refine_ls_wR_factor_gt          0.1807
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.59012(17) 0.4085(3) 0.64012(12) 0.0384(11) Uani 1 1 d . . . . .
N2 N 0.53288(19) 0.3945(4) 0.57722(14) 0.0509(14) Uani 1 1 d . . . . .
H2 H 0.512(3) 0.396(5) 0.5564(18) 0.061 Uiso 1 1 d . U . . .
Fe1 Fe 0.60263(3) 0.40213(7) 0.59244(2) 0.0391(3) Uani 1 1 d . . . . .
Fe2 Fe 0.62786(3) 0.42165(7) 0.68148(2) 0.0384(3) Uani 1 1 d . . . . .
Fe3 Fe 0.51925(3) 0.39824(7) 0.62456(2) 0.0385(3) Uani 1 1 d . . . . .
N11 N 0.63111(17) 0.5271(4) 0.56705(12) 0.0418(12) Uani 1 1 d . . . . .
N21 N 0.66064(18) 0.3120(4) 0.57418(12) 0.0457(12) Uani 1 1 d . . . . .
C11 C 0.7493(2) 0.2724(5) 0.55634(19) 0.0621(19) Uani 1 1 d . . . . .
H11A H 0.7742 0.2674 0.5763 0.093 Uiso 1 1 calc R U . . .
H11B H 0.7674 0.2966 0.5359 0.093 Uiso 1 1 calc R U . . .
H11C H 0.7339 0.2025 0.5516 0.093 Uiso 1 1 calc R U . . .
C21 C 0.7067(2) 0.3506(5) 0.56440(15) 0.0448(15) Uani 1 1 d . . . . .
C31 C 0.7180(2) 0.4590(5) 0.56031(15) 0.0467(15) Uani 1 1 d . . . . .
C41 C 0.6800(2) 0.5405(5) 0.55758(14) 0.0407(14) Uani 1 1 d . . . . .
C51 C 0.6953(3) 0.6454(5) 0.54200(17) 0.0566(17) Uani 1 1 d . . . . .
H51A H 0.6639 0.6853 0.5350 0.085 Uiso 1 1 calc R U . . .
H51B H 0.7160 0.6326 0.5217 0.085 Uiso 1 1 calc R U . . .
H51C H 0.7159 0.6864 0.5593 0.085 Uiso 1 1 calc R U . . .
C61 C 0.7738(2) 0.4893(6) 0.55342(17) 0.0575(18) Uani 1 1 d . . . . .
H61A H 0.7802 0.4782 0.5288 0.086 Uiso 1 1 calc R U . . .
H61B H 0.7977 0.4451 0.5677 0.086 Uiso 1 1 calc R U . . .
H61C H 0.7795 0.5641 0.5594 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5933(2) 0.6065(5) 0.55702(15) 0.0407(14) Uani 1 1 d . . . . .
C22 C 0.5828(2) 0.6891(5) 0.58044(16) 0.0445(15) Uani 1 1 d . . . . .
C32 C 0.5460(2) 0.7643(5) 0.57016(18) 0.0541(17) Uani 1 1 d . . . . .
H32 H 0.5387 0.8212 0.5854 0.065 Uiso 1 1 calc R U . . .
C42 C 0.5199(3) 0.7580(6) 0.5385(2) 0.0627(19) Uani 1 1 d . . . . .
H42 H 0.4942 0.8096 0.5322 0.075 Uiso 1 1 calc R U . . .
C52 C 0.5304(3) 0.6786(6) 0.51593(18) 0.0615(19) Uani 1 1 d . . . . .
H52 H 0.5122 0.6756 0.4939 0.074 Uiso 1 1 calc R U . . .
C62 C 0.5676(3) 0.6013(5) 0.52477(16) 0.0512(16) Uani 1 1 d . . . . .
C72 C 0.6114(2) 0.6949(5) 0.61506(15) 0.0505(16) Uani 1 1 d . . . . .
H72A H 0.6027 0.6329 0.6290 0.076 Uiso 1 1 calc R U . . .
H72B H 0.6013 0.7597 0.6271 0.076 Uiso 1 1 calc R U . . .
H72C H 0.6490 0.6960 0.6118 0.076 Uiso 1 1 calc R U . . .
C82 C 0.5796(3) 0.5146(6) 0.49996(16) 0.0620(18) Uani 1 1 d . . . . .
H82A H 0.5778 0.4460 0.5118 0.093 Uiso 1 1 calc R U . . .
H82B H 0.6147 0.5248 0.4916 0.093 Uiso 1 1 calc R U . . .
H82C H 0.5542 0.5161 0.4802 0.093 Uiso 1 1 calc R U . . .
C13 C 0.6521(2) 0.1991(5) 0.57024(18) 0.0487(16) Uani 1 1 d . . . . .
C23 C 0.6644(3) 0.1314(6) 0.5977(2) 0.0601(19) Uani 1 1 d . . . . .
C33 C 0.6576(3) 0.0221(6) 0.5927(2) 0.076(2) Uani 1 1 d . . . . .
H33 H 0.6663 -0.0250 0.6113 0.091 Uiso 1 1 calc R U . . .
C43 C 0.6389(3) -0.0178(7) 0.5620(3) 0.081(3) Uani 1 1 d . . . . .
H43 H 0.6341 -0.0921 0.5592 0.097 Uiso 1 1 calc R U . . .
C53 C 0.6269(3) 0.0493(7) 0.5351(3) 0.078(3) Uani 1 1 d . . . . .
H53 H 0.6142 0.0206 0.5135 0.094 Uiso 1 1 calc R U . . .
C63 C 0.6329(3) 0.1610(6) 0.5383(2) 0.0611(19) Uani 1 1 d . . . . .
C73 C 0.6196(3) 0.2302(7) 0.5086(2) 0.088(3) Uani 1 1 d . . . . .
H73A H 0.5863 0.2654 0.5123 0.132 Uiso 1 1 calc R U . . .
H73B H 0.6167 0.1877 0.4873 0.132 Uiso 1 1 calc R U . . .
H73C H 0.6469 0.2837 0.5064 0.132 Uiso 1 1 calc R U . . .
C83 C 0.6855(3) 0.1731(6) 0.63173(19) 0.075(2) Uani 1 1 d . . . . .
H83A H 0.7192 0.2070 0.6286 0.112 Uiso 1 1 calc R U . . .
H83B H 0.6898 0.1145 0.6483 0.112 Uiso 1 1 calc R U . . .
H83C H 0.6612 0.2253 0.6407 0.112 Uiso 1 1 calc R U . . .
N14 N 0.68095(17) 0.5205(4) 0.70270(12) 0.0382(11) Uani 1 1 d . . . . .
N24 N 0.62756(17) 0.3385(4) 0.72514(12) 0.0411(12) Uani 1 1 d . . . . .
C14 C 0.7387(2) 0.6004(5) 0.74893(17) 0.0490(16) Uani 1 1 d . . . . .
H14A H 0.7626 0.6100 0.7301 0.073 Uiso 1 1 calc R U . . .
H14B H 0.7574 0.5684 0.7690 0.073 Uiso 1 1 calc R U . . .
H14C H 0.7247 0.6695 0.7556 0.073 Uiso 1 1 calc R U . . .
C24 C 0.6942(2) 0.5283(5) 0.73677(15) 0.0402(14) Uani 1 1 d . . . . .
C34 C 0.6714(2) 0.4682(5) 0.76294(15) 0.0406(14) Uani 1 1 d . . . . .
C44 C 0.6435(2) 0.3727(5) 0.75719(15) 0.0418(14) Uani 1 1 d . . . . .
C54 C 0.6333(2) 0.3046(5) 0.78830(15) 0.0516(16) Uani 1 1 d . . . . .
H54A H 0.6030 0.3320 0.8000 0.077 Uiso 1 1 calc R U . . .
H54B H 0.6638 0.3058 0.8045 0.077 Uiso 1 1 calc R U . . .
H54C H 0.6264 0.2315 0.7807 0.077 Uiso 1 1 calc R U . . .
C64 C 0.6816(2) 0.5019(5) 0.80064(15) 0.0502(16) Uani 1 1 d . . . . .
H64A H 0.7131 0.4665 0.8101 0.075 Uiso 1 1 calc R U . . .
H64B H 0.6519 0.4819 0.8143 0.075 Uiso 1 1 calc R U . . .
H64C H 0.6865 0.5789 0.8017 0.075 Uiso 1 1 calc R U . . .
C15 C 0.7087(2) 0.5899(5) 0.67982(15) 0.0403(14) Uani 1 1 d . . . . .
C25 C 0.7457(2) 0.5448(5) 0.65821(15) 0.0480(16) Uani 1 1 d . . . . .
C35 C 0.7733(3) 0.6114(6) 0.63713(17) 0.0594(19) Uani 1 1 d . . . . .
H35 H 0.7985 0.5823 0.6225 0.071 Uiso 1 1 calc R U . . .
C45 C 0.7648(3) 0.7187(7) 0.63710(18) 0.062(2) Uani 1 1 d . . . . .
H45 H 0.7846 0.7635 0.6229 0.075 Uiso 1 1 calc R U . . .
C55 C 0.7276(2) 0.7622(5) 0.65749(17) 0.0535(17) Uani 1 1 d . . . . .
H55 H 0.7217 0.8365 0.6569 0.064 Uiso 1 1 calc R U . . .
C65 C 0.6983(2) 0.6980(5) 0.67922(16) 0.0482(16) Uani 1 1 d . . . . .
C75 C 0.7543(3) 0.4278(5) 0.6583(2) 0.065(2) Uani 1 1 d . . . . .
H75A H 0.7637 0.4042 0.6820 0.097 Uiso 1 1 calc R U . . .
H75B H 0.7826 0.4105 0.6430 0.097 Uiso 1 1 calc R U . . .
H75C H 0.7224 0.3919 0.6500 0.097 Uiso 1 1 calc R U . . .
C85 C 0.6569(3) 0.7463(5) 0.70035(18) 0.0554(17) Uani 1 1 d . . . . .
H85A H 0.6303 0.6929 0.7048 0.083 Uiso 1 1 calc R U . . .
H85B H 0.6409 0.8060 0.6876 0.083 Uiso 1 1 calc R U . . .
H85C H 0.6725 0.7716 0.7225 0.083 Uiso 1 1 calc R U . . .
C16 C 0.6095(2) 0.2315(5) 0.72247(15) 0.0457(15) Uani 1 1 d . . . . .
C26 C 0.6454(3) 0.1490(5) 0.71951(16) 0.0558(17) Uani 1 1 d . . . . .
C36 C 0.6276(4) 0.0470(6) 0.71576(19) 0.075(2) Uani 1 1 d . . . . .
H36 H 0.6519 -0.0090 0.7135 0.090 Uiso 1 1 calc R U . . .
C46 C 0.5763(5) 0.0246(8) 0.7152(2) 0.095(3) Uani 1 1 d . . . . .
H46 H 0.5650 -0.0468 0.7125 0.114 Uiso 1 1 calc R U . . .
C56 C 0.5402(4) 0.1041(8) 0.7184(2) 0.091(3) Uani 1 1 d . . . . .
H56 H 0.5042 0.0874 0.7178 0.110 Uiso 1 1 calc R U . . .
C66 C 0.5562(3) 0.2093(6) 0.72254(17) 0.0600(19) Uani 1 1 d . . . . .
C76 C 0.7026(3) 0.1738(6) 0.7222(2) 0.070(2) Uani 1 1 d . . . . .
H76A H 0.7104 0.2303 0.7058 0.105 Uiso 1 1 calc R U . . .
H76B H 0.7225 0.1101 0.7167 0.105 Uiso 1 1 calc R U . . .
H76C H 0.7122 0.1971 0.7459 0.105 Uiso 1 1 calc R U . . .
C86 C 0.5187(3) 0.2992(7) 0.7274(2) 0.087(3) Uani 1 1 d . . . . .
H86A H 0.5301 0.3410 0.7478 0.130 Uiso 1 1 calc R U . . .
H86B H 0.4839 0.2704 0.7309 0.130 Uiso 1 1 calc R U . . .
H86C H 0.5176 0.3446 0.7068 0.130 Uiso 1 1 calc R U . . .
N17 N 0.46756(17) 0.2788(4) 0.62663(11) 0.0379(11) Uani 1 1 d . . . . .
N27 N 0.46827(18) 0.4887(4) 0.64980(13) 0.0495(13) Uani 1 1 d . . . . .
C17 C 0.4043(2) 0.1604(5) 0.65294(17) 0.0518(16) Uani 1 1 d . . . . .
H17A H 0.4090 0.1203 0.6315 0.078 Uiso 1 1 calc R U . . .
H17B H 0.3672 0.1724 0.6559 0.078 Uiso 1 1 calc R U . . .
H17C H 0.4190 0.1201 0.6728 0.078 Uiso 1 1 calc R U . . .
C27 C 0.4319(2) 0.2655(5) 0.65083(15) 0.0404(14) Uani 1 1 d . . . . .
C37 C 0.4172(2) 0.3464(5) 0.67358(14) 0.0399(14) Uani 1 1 d . . . . .
C47 C 0.4296(2) 0.4548(5) 0.66928(14) 0.0421(14) Uani 1 1 d . . . . .
C57 C 0.3962(2) 0.5344(5) 0.68733(16) 0.0500(16) Uani 1 1 d . . . . .
H57A H 0.4133 0.5547 0.7096 0.075 Uiso 1 1 calc R U . . .
H57B H 0.3622 0.5028 0.6914 0.075 Uiso 1 1 calc R U . . .
H57C H 0.3914 0.5975 0.6727 0.075 Uiso 1 1 calc R U . . .
C67 C 0.3817(2) 0.3171(5) 0.70272(15) 0.0469(15) Uani 1 1 d . . . . .
H67A H 0.3455 0.3169 0.6938 0.070 Uiso 1 1 calc R U . . .
H67B H 0.3859 0.3692 0.7215 0.070 Uiso 1 1 calc R U . . .
H67C H 0.3910 0.2465 0.7116 0.070 Uiso 1 1 calc R U . . .
C18 C 0.4671(2) 0.2042(5) 0.59839(15) 0.0418(14) Uani 1 1 d . . . . .
C28 C 0.5033(2) 0.1213(5) 0.59821(17) 0.0511(16) Uani 1 1 d . . . . .
C38 C 0.5028(3) 0.0532(5) 0.57000(19) 0.0589(18) Uani 1 1 d . . . . .
H38 H 0.5275 -0.0027 0.5694 0.071 Uiso 1 1 calc R U . . .
C48 C 0.4666(3) 0.0661(5) 0.54278(19) 0.0603(18) Uani 1 1 d . . . . .
H48 H 0.4669 0.0191 0.5235 0.072 Uiso 1 1 calc R U . . .
C58 C 0.4303(3) 0.1453(5) 0.54298(16) 0.0533(17) Uani 1 1 d . . . . .
H58 H 0.4055 0.1525 0.5241 0.064 Uiso 1 1 calc R U . . .
C68 C 0.4297(2) 0.2149(5) 0.57070(15) 0.0440(15) Uani 1 1 d . . . . .
C78 C 0.5407(3) 0.1069(5) 0.62866(18) 0.0573(18) Uani 1 1 d . . . . .
H78A H 0.5619 0.1711 0.6319 0.086 Uiso 1 1 calc R U . . .
H78B H 0.5634 0.0463 0.6245 0.086 Uiso 1 1 calc R U . . .
H78C H 0.5214 0.0940 0.6496 0.086 Uiso 1 1 calc R U . . .
C88 C 0.3909(2) 0.3037(5) 0.57140(16) 0.0508(16) Uani 1 1 d . . . . .
H88A H 0.3684 0.2935 0.5910 0.076 Uiso 1 1 calc R U . . .
H88B H 0.3697 0.3040 0.5496 0.076 Uiso 1 1 calc R U . . .
H88C H 0.4093 0.3714 0.5741 0.076 Uiso 1 1 calc R U . . .
C19B C 0.4701(6) 0.6051(15) 0.6445(5) 0.034(4) Uani 0.57(4) 1 d . U P A 2
C29B C 0.4993(7) 0.6632(16) 0.6705(6) 0.046(4) Uani 0.57(4) 1 d . U P A 2
C39B C 0.4993(7) 0.7709(16) 0.6692(7) 0.055(5) Uani 0.57(4) 1 d . U P A 2
H39B H 0.5189 0.8088 0.6866 0.066 Uiso 0.57(4) 1 calc R U P A 2
C49B C 0.4722(9) 0.8275(16) 0.6440(7) 0.062(5) Uani 0.57(4) 1 d . U P A 2
H49B H 0.4728 0.9028 0.6439 0.075 Uiso 0.57(4) 1 calc R U P A 2
C59B C 0.4435(9) 0.7708(12) 0.6181(6) 0.056(4) Uani 0.57(4) 1 d . U P A 2
H59B H 0.4241 0.8081 0.6005 0.067 Uiso 0.57(4) 1 calc R U P A 2
C69B C 0.4435(7) 0.6632(15) 0.6184(5) 0.044(4) Uani 0.57(4) 1 d . U P A 2
C79B C 0.5282(7) 0.6071(18) 0.6989(6) 0.048(5) Uani 0.57(4) 1 d . U P A 2
H79A H 0.5045 0.5596 0.7106 0.073 Uiso 0.57(4) 1 calc R U P A 2
H79B H 0.5429 0.6588 0.7155 0.073 Uiso 0.57(4) 1 calc R U P A 2
H79C H 0.5564 0.5655 0.6892 0.073 Uiso 0.57(4) 1 calc R U P A 2
C89B C 0.4134(8) 0.5971(15) 0.5901(5) 0.060(5) Uani 0.57(4) 1 d . U P A 2
H89A H 0.4374 0.5482 0.5792 0.090 Uiso 0.57(4) 1 calc R U P A 2
H89B H 0.3979 0.6448 0.5724 0.090 Uiso 0.57(4) 1 calc R U P A 2
H89C H 0.3858 0.5566 0.6008 0.090 Uiso 0.57(4) 1 calc R U P A 2
C10 C 0.7500 -0.0872(9) 0.5000 0.085(4) Uani 1 2 d S T P . .
H10A H 0.7786 -0.1336 0.4927 0.103 Uiso 0.5 1 calc R U P . .
H10B H 0.7214 -0.1336 0.5073 0.103 Uiso 0.5 1 calc R U P . .
C20 C 0.7697(3) -0.0220(7) 0.5313(2) 0.083(2) Uani 1 1 d . . . . .
H20A H 0.7994 0.0210 0.5240 0.100 Uiso 1 1 calc R U . . .
H20B H 0.7417 0.0282 0.5371 0.100 Uiso 1 1 calc R U . . .
C30 C 0.7861(5) -0.0772(9) 0.5632(3) 0.126(4) Uani 1 1 d . . . . .
H30A H 0.8114 -0.1324 0.5579 0.190 Uiso 1 1 calc R U . B 1
H30B H 0.7558 -0.1099 0.5735 0.190 Uiso 1 1 calc R U . B 1
H30C H 0.8023 -0.0266 0.5797 0.190 Uiso 0.5 1 calc R U P B 1
C40 C 0.8073(9) 0.0025(16) 0.5928(5) 0.111(7) Uani 0.5 1 d . . P C 2
H40A H 0.8371 0.0421 0.5845 0.167 Uiso 0.5 1 calc R U P C 2
H40B H 0.8182 -0.0378 0.6136 0.167 Uiso 0.5 1 calc R U P C 2
H40C H 0.7796 0.0522 0.5985 0.167 Uiso 0.5 1 calc R U P C 2
C19A C 0.4805(13) 0.603(2) 0.6554(9) 0.058(7) Uani 0.43(4) 1 d . U P A 1
C29A C 0.5085(12) 0.642(2) 0.6819(8) 0.049(6) Uani 0.43(4) 1 d . U P A 1
C39A C 0.5132(11) 0.7501(19) 0.6833(8) 0.061(6) Uani 0.43(4) 1 d . U P A 1
H39A H 0.5323 0.7816 0.7023 0.073 Uiso 0.43(4) 1 calc R U P A 1
C49A C 0.4913(13) 0.813(2) 0.6581(8) 0.059(7) Uani 0.43(4) 1 d . U P A 1
H49A H 0.4953 0.8880 0.6601 0.071 Uiso 0.43(4) 1 calc R U P A 1
C59A C 0.4638(12) 0.7733(19) 0.6304(7) 0.053(6) Uani 0.43(4) 1 d . U P A 1
H59A H 0.4482 0.8188 0.6132 0.063 Uiso 0.43(4) 1 calc R U P A 1
C69A C 0.4587(14) 0.658(2) 0.6274(8) 0.059(5) Uani 0.43(4) 1 d . U P A 1
C79A C 0.5310(11) 0.573(2) 0.7104(8) 0.059(6) Uani 0.43(4) 1 d . U P A 1
H79D H 0.5503 0.6166 0.7276 0.088 Uiso 0.43(4) 1 calc R U P A 1
H79E H 0.5546 0.5210 0.7006 0.088 Uiso 0.43(4) 1 calc R U P A 1
H79F H 0.5028 0.5356 0.7216 0.088 Uiso 0.43(4) 1 calc R U P A 1
C89A C 0.4274(12) 0.616(2) 0.5981(8) 0.059(5) Uani 0.43(4) 1 d . U P A 1
H89D H 0.3990 0.5729 0.6067 0.089 Uiso 0.43(4) 1 calc R U P A 1
H89E H 0.4493 0.5718 0.5837 0.089 Uiso 0.43(4) 1 calc R U P A 1
H89F H 0.4129 0.6747 0.5841 0.089 Uiso 0.43(4) 1 calc R U P A 1


_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
N1 Fe2 1.836(5) . ?
N1 Fe1 1.880(5) . ?
N1 Fe3 1.898(5) . ?
N2 Fe1 1.865(5) . ?
N2 Fe3 1.873(5) . ?
N2 H2 0.94(7) . ?
Fe1 N11 2.010(5) . ?
Fe1 N21 2.027(5) . ?
Fe1 Fe3 2.5238(12) . ?
Fe2 N24 1.982(5) . ?
Fe2 N14 1.997(5) . ?
Fe3 N17 2.013(5) . ?
Fe3 N27 2.020(5) . ?
N11 C41 1.336(7) . ?
N11 C12 1.437(7) . ?
N21 C21 1.351(7) . ?
N21 C13 1.446(8) . ?
C11 C21 1.517(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.407(8) . ?
C31 C41 1.419(8) . ?
C31 C61 1.519(8) . ?
C41 C51 1.511(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C12 C62 1.382(8) . ?
C12 C22 1.411(8) . ?
C22 C32 1.387(8) . ?
C22 C72 1.496(8) . ?
C32 C42 1.367(9) . ?
C32 H32 0.9500 . ?
C42 C52 1.362(10) . ?
C42 H42 0.9500 . ?
C52 C62 1.398(9) . ?
C52 H52 0.9500 . ?
C62 C82 1.493(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 C23 1.385(9) . ?
C13 C63 1.392(9) . ?
C23 C33 1.400(10) . ?
C23 C83 1.493(10) . ?
C33 C43 1.357(12) . ?
C33 H33 0.9500 . ?
C43 C53 1.363(12) . ?
C43 H43 0.9500 . ?
C53 C63 1.421(11) . ?
C53 H53 0.9500 . ?
C63 C73 1.465(11) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N14 C24 1.345(7) . ?
N14 C15 1.452(7) . ?
N24 C44 1.354(7) . ?
N24 C16 1.430(7) . ?
C14 C24 1.520(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 C34 1.409(8) . ?
C34 C44 1.414(8) . ?
C34 C64 1.525(8) . ?
C44 C54 1.507(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C15 C65 1.389(8) . ?
C15 C25 1.411(8) . ?
C25 C35 1.386(9) . ?
C25 C75 1.492(9) . ?
C35 C45 1.371(10) . ?
C35 H35 0.9500 . ?
C45 C55 1.378(9) . ?
C45 H45 0.9500 . ?
C55 C65 1.408(8) . ?
C55 H55 0.9500 . ?
C65 C85 1.497(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C16 C26 1.398(9) . ?
C16 C66 1.399(9) . ?
C26 C36 1.371(10) . ?
C26 C76 1.504(10) . ?
C36 C46 1.348(12) . ?
C36 H36 0.9500 . ?
C46 C56 1.377(13) . ?
C46 H46 0.9500 . ?
C56 C66 1.396(10) . ?
C56 H56 0.9500 . ?
C66 C86 1.506(11) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N17 C27 1.347(7) . ?
N17 C18 1.437(7) . ?
N27 C47 1.343(7) . ?
N27 C19B 1.48(2) . ?
N27 C19A 1.49(3) . ?
C17 C27 1.507(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C27 C37 1.407(8) . ?
C37 C47 1.415(8) . ?
C37 C67 1.522(7) . ?
C47 C57 1.511(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C18 C28 1.402(8) . ?
C18 C68 1.410(8) . ?
C28 C38 1.384(9) . ?
C28 C78 1.494(9) . ?
C38 C48 1.380(10) . ?
C38 H38 0.9500 . ?
C48 C58 1.368(9) . ?
C48 H48 0.9500 . ?
C58 C68 1.383(8) . ?
C58 H58 0.9500 . ?
C68 C88 1.501(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C19B C69B 1.40(2) . ?
C19B C29B 1.428(19) . ?
C29B C39B 1.36(2) . ?
C29B C79B 1.47(2) . ?
C39B C49B 1.37(2) . ?
C39B H39B 0.9500 . ?
C49B C59B 1.41(2) . ?
C49B H49B 0.9500 . ?
C59B C69B 1.36(2) . ?
C59B H59B 0.9500 . ?
C69B C89B 1.551(18) . ?
C79B H79A 0.9800 . ?
C79B H79B 0.9800 . ?
C79B H79C 0.9800 . ?
C89B H89A 0.9800 . ?
C89B H89B 0.9800 . ?
C89B H89C 0.9800 . ?
C10 C20 1.527(10) 2_656 ?
C10 C20 1.527(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 C30 1.459(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 C40 1.60(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C19A C29A 1.32(3) . ?
C19A C69A 1.38(3) . ?
C29A C39A 1.37(3) . ?
C29A C79A 1.50(3) . ?
C39A C49A 1.36(3) . ?
C39A H39A 0.9500 . ?
C49A C59A 1.35(3) . ?
C49A H49A 0.9500 . ?
C59A C69A 1.46(3) . ?
C59A H59A 0.9500 . ?
C69A C89A 1.46(3) . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe2 N1 Fe1 138.1(3) . . ?
Fe2 N1 Fe3 138.0(3) . . ?
Fe1 N1 Fe3 83.82(19) . . ?
Fe1 N2 Fe3 84.9(2) . . ?
Fe1 N2 H2 140(4) . . ?
Fe3 N2 H2 135(4) . . ?
N2 Fe1 N1 96.0(2) . . ?
N2 Fe1 N11 104.7(2) . . ?
N1 Fe1 N11 121.59(19) . . ?
N2 Fe1 N21 125.1(2) . . ?
N1 Fe1 N21 121.6(2) . . ?
N11 Fe1 N21 88.92(19) . . ?
N2 Fe1 Fe3 47.67(16) . . ?
N1 Fe1 Fe3 48.38(14) . . ?
N11 Fe1 Fe3 126.15(14) . . ?
N21 Fe1 Fe3 144.50(15) . . ?
N1 Fe2 N24 131.8(2) . . ?
N1 Fe2 N14 137.50(19) . . ?
N24 Fe2 N14 90.63(19) . . ?
N2 Fe3 N1 95.2(2) . . ?
N2 Fe3 N17 99.9(2) . . ?
N1 Fe3 N17 131.70(19) . . ?
N2 Fe3 N27 129.5(2) . . ?
N1 Fe3 N27 116.4(2) . . ?
N17 Fe3 N27 87.68(18) . . ?
N2 Fe3 Fe1 47.40(16) . . ?
N1 Fe3 Fe1 47.79(14) . . ?
N17 Fe3 Fe1 127.68(13) . . ?
N27 Fe3 Fe1 144.00(15) . . ?
C41 N11 C12 118.2(5) . . ?
C41 N11 Fe1 126.9(4) . . ?
C12 N11 Fe1 114.8(3) . . ?
C21 N21 C13 117.2(5) . . ?
C21 N21 Fe1 124.3(4) . . ?
C13 N21 Fe1 118.6(3) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N21 C21 C31 124.8(5) . . ?
N21 C21 C11 118.2(5) . . ?
C31 C21 C11 117.0(5) . . ?
C21 C31 C41 124.5(5) . . ?
C21 C31 C61 117.7(6) . . ?
C41 C31 C61 117.2(6) . . ?
N11 C41 C31 122.8(5) . . ?
N11 C41 C51 118.9(5) . . ?
C31 C41 C51 118.2(5) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C12 C22 120.8(6) . . ?
C62 C12 N11 120.0(5) . . ?
C22 C12 N11 119.2(5) . . ?
C32 C22 C12 118.0(6) . . ?
C32 C22 C72 121.6(6) . . ?
C12 C22 C72 120.4(5) . . ?
C42 C32 C22 121.1(7) . . ?
C42 C32 H32 119.4 . . ?
C22 C32 H32 119.4 . . ?
C52 C42 C32 120.6(7) . . ?
C52 C42 H42 119.7 . . ?
C32 C42 H42 119.7 . . ?
C42 C52 C62 120.7(6) . . ?
C42 C52 H52 119.7 . . ?
C62 C52 H52 119.7 . . ?
C12 C62 C52 118.8(6) . . ?
C12 C62 C82 120.4(6) . . ?
C52 C62 C82 120.9(6) . . ?
C22 C72 H72A 109.5 . . ?
C22 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C22 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C82 H82A 109.5 . . ?
C62 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C62 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C23 C13 C63 121.5(6) . . ?
C23 C13 N21 119.9(6) . . ?
C63 C13 N21 118.6(6) . . ?
C13 C23 C33 118.7(7) . . ?
C13 C23 C83 121.0(6) . . ?
C33 C23 C83 120.3(7) . . ?
C43 C33 C23 121.4(9) . . ?
C43 C33 H33 119.3 . . ?
C23 C33 H33 119.3 . . ?
C33 C43 C53 119.6(8) . . ?
C33 C43 H43 120.2 . . ?
C53 C43 H43 120.2 . . ?
C43 C53 C63 122.0(8) . . ?
C43 C53 H53 119.0 . . ?
C63 C53 H53 119.0 . . ?
C13 C63 C53 116.8(8) . . ?
C13 C63 C73 123.1(7) . . ?
C53 C63 C73 120.1(7) . . ?
C63 C73 H73A 109.5 . . ?
C63 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C63 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C23 C83 H83A 109.5 . . ?
C23 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C23 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C24 N14 C15 116.0(5) . . ?
C24 N14 Fe2 125.7(4) . . ?
C15 N14 Fe2 118.3(3) . . ?
C44 N24 C16 116.8(5) . . ?
C44 N24 Fe2 126.4(4) . . ?
C16 N24 Fe2 116.8(4) . . ?
C24 C14 H14A 109.5 . . ?
C24 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C24 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N14 C24 C34 124.3(5) . . ?
N14 C24 C14 119.9(5) . . ?
C34 C24 C14 115.6(5) . . ?
C24 C34 C44 124.7(5) . . ?
C24 C34 C64 118.2(5) . . ?
C44 C34 C64 116.8(5) . . ?
N24 C44 C34 123.0(5) . . ?
N24 C44 C54 119.1(5) . . ?
C34 C44 C54 117.8(5) . . ?
C44 C54 H54A 109.5 . . ?
C44 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C44 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C34 C64 H64A 109.5 . . ?
C34 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C34 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C15 C25 121.3(5) . . ?
C65 C15 N14 120.1(5) . . ?
C25 C15 N14 118.6(5) . . ?
C35 C25 C15 118.6(6) . . ?
C35 C25 C75 121.3(6) . . ?
C15 C25 C75 120.1(5) . . ?
C45 C35 C25 120.7(6) . . ?
C45 C35 H35 119.6 . . ?
C25 C35 H35 119.6 . . ?
C35 C45 C55 120.5(6) . . ?
C35 C45 H45 119.8 . . ?
C55 C45 H45 119.8 . . ?
C45 C55 C65 120.9(6) . . ?
C45 C55 H55 119.5 . . ?
C65 C55 H55 119.5 . . ?
C15 C65 C55 117.8(6) . . ?
C15 C65 C85 122.1(6) . . ?
C55 C65 C85 120.1(6) . . ?
C25 C75 H75A 109.5 . . ?
C25 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C25 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C65 C85 H85A 109.5 . . ?
C65 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C65 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C26 C16 C66 120.1(6) . . ?
C26 C16 N24 119.6(5) . . ?
C66 C16 N24 120.3(6) . . ?
C36 C26 C16 119.2(7) . . ?
C36 C26 C76 121.6(7) . . ?
C16 C26 C76 119.2(6) . . ?
C46 C36 C26 121.4(9) . . ?
C46 C36 H36 119.3 . . ?
C26 C36 H36 119.3 . . ?
C36 C46 C56 120.6(8) . . ?
C36 C46 H46 119.7 . . ?
C56 C46 H46 119.7 . . ?
C46 C56 C66 120.4(8) . . ?
C46 C56 H56 119.8 . . ?
C66 C56 H56 119.8 . . ?
C56 C66 C16 118.3(8) . . ?
C56 C66 C86 122.7(7) . . ?
C16 C66 C86 118.9(6) . . ?
C26 C76 H76A 109.5 . . ?
C26 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C26 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C66 C86 H86A 109.5 . . ?
C66 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C66 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C27 N17 C18 117.3(5) . . ?
C27 N17 Fe3 126.3(4) . . ?
C18 N17 Fe3 116.3(3) . . ?
C47 N27 C19B 114.9(7) . . ?
C47 N27 C19A 112.7(12) . . ?
C47 N27 Fe3 127.0(4) . . ?
C19B N27 Fe3 117.9(7) . . ?
C19A N27 Fe3 118.6(11) . . ?
C27 C17 H17A 109.5 . . ?
C27 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C27 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N17 C27 C37 123.5(5) . . ?
N17 C27 C17 118.8(5) . . ?
C37 C27 C17 117.6(5) . . ?
C27 C37 C47 123.9(5) . . ?
C27 C37 C67 118.0(5) . . ?
C47 C37 C67 117.8(5) . . ?
N27 C47 C37 123.4(5) . . ?
N27 C47 C57 119.7(5) . . ?
C37 C47 C57 116.9(5) . . ?
C47 C57 H57A 109.5 . . ?
C47 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C47 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C37 C67 H67A 109.5 . . ?
C37 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C37 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C28 C18 C68 119.9(5) . . ?
C28 C18 N17 120.5(5) . . ?
C68 C18 N17 119.5(5) . . ?
C38 C28 C18 118.9(6) . . ?
C38 C28 C78 121.7(6) . . ?
C18 C28 C78 119.4(6) . . ?
C48 C38 C28 120.4(6) . . ?
C48 C38 H38 119.8 . . ?
C28 C38 H38 119.8 . . ?
C58 C48 C38 121.3(6) . . ?
C58 C48 H48 119.4 . . ?
C38 C48 H48 119.4 . . ?
C48 C58 C68 119.9(7) . . ?
C48 C58 H58 120.1 . . ?
C68 C58 H58 120.1 . . ?
C58 C68 C18 119.6(6) . . ?
C58 C68 C88 121.1(6) . . ?
C18 C68 C88 119.3(5) . . ?
C28 C78 H78A 109.5 . . ?
C28 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C28 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C68 C88 H88A 109.5 . . ?
C68 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C68 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C69B C19B C29B 117.5(16) . . ?
C69B C19B N27 126.8(12) . . ?
C29B C19B N27 115.5(14) . . ?
C39B C29B C19B 119.1(14) . . ?
C39B C29B C79B 120.5(14) . . ?
C19B C29B C79B 120.4(14) . . ?
C29B C39B C49B 123.1(15) . . ?
C29B C39B H39B 118.4 . . ?
C49B C39B H39B 118.4 . . ?
C39B C49B C59B 118.1(16) . . ?
C39B C49B H49B 120.9 . . ?
C59B C49B H49B 120.9 . . ?
C69B C59B C49B 120.2(15) . . ?
C69B C59B H59B 119.9 . . ?
C49B C59B H59B 119.9 . . ?
C59B C69B C19B 121.8(15) . . ?
C59B C69B C89B 122.2(12) . . ?
C19B C69B C89B 115.9(14) . . ?
C29B C79B H79A 109.5 . . ?
C29B C79B H79B 109.5 . . ?
H79A C79B H79B 109.5 . . ?
C29B C79B H79C 109.5 . . ?
H79A C79B H79C 109.5 . . ?
H79B C79B H79C 109.5 . . ?
C69B C89B H89A 109.5 . . ?
C69B C89B H89B 109.5 . . ?
H89A C89B H89B 109.5 . . ?
C69B C89B H89C 109.5 . . ?
H89A C89B H89C 109.5 . . ?
H89B C89B H89C 109.5 . . ?
C20 C10 C20 114.9(10) 2_656 . ?
C20 C10 H10A 108.5 2_656 . ?
C20 C10 H10A 108.5 . . ?
C20 C10 H10B 108.5 2_656 . ?
C20 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C30 C20 C10 118.8(9) . . ?
C30 C20 H20A 107.6 . . ?
C10 C20 H20A 107.6 . . ?
C30 C20 H20B 107.6 . . ?
C10 C20 H20B 107.6 . . ?
H20A C20 H20B 107.0 . . ?
C20 C30 C40 112.2(11) . . ?
C20 C30 H30A 109.5 . . ?
C20 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C20 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30 C40 H40A 109.5 . . ?
C30 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C30 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C29A C19A C69A 127(3) . . ?
C29A C19A N27 125(2) . . ?
C69A C19A N27 107(2) . . ?
C19A C29A C39A 117(3) . . ?
C19A C29A C79A 122(2) . . ?
C39A C29A C79A 121(2) . . ?
C49A C39A C29A 122(2) . . ?
C49A C39A H39A 119.2 . . ?
C29A C39A H39A 119.2 . . ?
C59A C49A C39A 122(2) . . ?
C59A C49A H49A 119.0 . . ?
C39A C49A H49A 119.0 . . ?
C49A C59A C69A 118(2) . . ?
C49A C59A H59A 120.9 . . ?
C69A C59A H59A 120.9 . . ?
C19A C69A C89A 128(3) . . ?
C19A C69A C59A 114(2) . . ?
C89A C69A C59A 118(2) . . ?
C29A C79A H79D 109.5 . . ?
C29A C79A H79E 109.5 . . ?
H79D C79A H79E 109.5 . . ?
C29A C79A H79F 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C69A C89A H89D 109.5 . . ?
C69A C89A H89E 109.5 . . ?
H89D C89A H89E 109.5 . . ?
C69A C89A H89F 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe3 N2 Fe1 N1 -1.0(2) . . . . ?
Fe3 N2 Fe1 N11 -125.87(19) . . . . ?
Fe3 N2 Fe1 N21 134.9(2) . . . . ?
Fe2 N1 Fe1 N2 -177.7(4) . . . . ?
Fe3 N1 Fe1 N2 0.9(2) . . . . ?
Fe2 N1 Fe1 N11 -66.3(4) . . . . ?
Fe3 N1 Fe1 N11 112.3(2) . . . . ?
Fe2 N1 Fe1 N21 44.3(4) . . . . ?
Fe3 N1 Fe1 N21 -137.08(19) . . . . ?
Fe2 N1 Fe1 Fe3 -178.6(5) . . . . ?
Fe1 N1 Fe2 N24 -129.6(3) . . . . ?
Fe3 N1 Fe2 N24 52.5(5) . . . . ?
Fe1 N1 Fe2 N14 53.8(5) . . . . ?
Fe3 N1 Fe2 N14 -124.1(3) . . . . ?
Fe1 N2 Fe3 N1 0.9(2) . . . . ?
Fe1 N2 Fe3 N17 -133.00(19) . . . . ?
Fe1 N2 Fe3 N27 131.8(2) . . . . ?
Fe2 N1 Fe3 N2 177.7(4) . . . . ?
Fe1 N1 Fe3 N2 -0.9(2) . . . . ?
Fe2 N1 Fe3 N17 -74.1(4) . . . . ?
Fe1 N1 Fe3 N17 107.3(2) . . . . ?
Fe2 N1 Fe3 N27 38.3(4) . . . . ?
Fe1 N1 Fe3 N27 -140.28(19) . . . . ?
Fe2 N1 Fe3 Fe1 178.6(5) . . . . ?
C13 N21 C21 C31 167.6(6) . . . . ?
Fe1 N21 C21 C31 -10.4(8) . . . . ?
C13 N21 C21 C11 -10.8(8) . . . . ?
Fe1 N21 C21 C11 171.1(4) . . . . ?
N21 C21 C31 C41 -16.0(9) . . . . ?
C11 C21 C31 C41 162.5(6) . . . . ?
N21 C21 C31 C61 172.8(6) . . . . ?
C11 C21 C31 C61 -8.8(8) . . . . ?
C12 N11 C41 C31 -168.0(5) . . . . ?
Fe1 N11 C41 C31 8.9(8) . . . . ?
C12 N11 C41 C51 9.6(8) . . . . ?
Fe1 N11 C41 C51 -173.6(4) . . . . ?
C21 C31 C41 N11 17.0(9) . . . . ?
C61 C31 C41 N11 -171.7(5) . . . . ?
C21 C31 C41 C51 -160.6(6) . . . . ?
C61 C31 C41 C51 10.7(8) . . . . ?
C41 N11 C12 C62 85.7(7) . . . . ?
Fe1 N11 C12 C62 -91.5(5) . . . . ?
C41 N11 C12 C22 -94.4(6) . . . . ?
Fe1 N11 C12 C22 88.4(5) . . . . ?
C62 C12 C22 C32 0.2(8) . . . . ?
N11 C12 C22 C32 -179.7(5) . . . . ?
C62 C12 C22 C72 -179.0(6) . . . . ?
N11 C12 C22 C72 1.0(8) . . . . ?
C12 C22 C32 C42 1.0(9) . . . . ?
C72 C22 C32 C42 -179.7(6) . . . . ?
C22 C32 C42 C52 -1.5(10) . . . . ?
C32 C42 C52 C62 0.6(10) . . . . ?
C22 C12 C62 C52 -1.0(9) . . . . ?
N11 C12 C62 C52 178.9(5) . . . . ?
C22 C12 C62 C82 179.0(6) . . . . ?
N11 C12 C62 C82 -1.0(9) . . . . ?
C42 C52 C62 C12 0.6(10) . . . . ?
C42 C52 C62 C82 -179.4(6) . . . . ?
C21 N21 C13 C23 92.6(7) . . . . ?
Fe1 N21 C13 C23 -89.2(6) . . . . ?
C21 N21 C13 C63 -85.7(7) . . . . ?
Fe1 N21 C13 C63 92.5(6) . . . . ?
C63 C13 C23 C33 0.5(9) . . . . ?
N21 C13 C23 C33 -177.6(5) . . . . ?
C63 C13 C23 C83 179.4(6) . . . . ?
N21 C13 C23 C83 1.2(9) . . . . ?
C13 C23 C33 C43 -0.7(10) . . . . ?
C83 C23 C33 C43 -179.6(7) . . . . ?
C23 C33 C43 C53 0.8(11) . . . . ?
C33 C43 C53 C63 -0.8(11) . . . . ?
C23 C13 C63 C53 -0.5(9) . . . . ?
N21 C13 C63 C53 177.7(5) . . . . ?
C23 C13 C63 C73 -179.8(7) . . . . ?
N21 C13 C63 C73 -1.6(9) . . . . ?
C43 C53 C63 C13 0.6(10) . . . . ?
C43 C53 C63 C73 180.0(7) . . . . ?
C15 N14 C24 C34 179.6(5) . . . . ?
Fe2 N14 C24 C34 -1.2(8) . . . . ?
C15 N14 C24 C14 -4.5(7) . . . . ?
Fe2 N14 C24 C14 174.7(4) . . . . ?
N14 C24 C34 C44 19.1(9) . . . . ?
C14 C24 C34 C44 -157.0(6) . . . . ?
N14 C24 C34 C64 -166.9(5) . . . . ?
C14 C24 C34 C64 17.0(7) . . . . ?
C16 N24 C44 C34 167.4(5) . . . . ?
Fe2 N24 C44 C34 -11.6(8) . . . . ?
C16 N24 C44 C54 -9.9(7) . . . . ?
Fe2 N24 C44 C54 171.1(4) . . . . ?
C24 C34 C44 N24 -12.2(9) . . . . ?
C64 C34 C44 N24 173.7(5) . . . . ?
C24 C34 C44 C54 165.1(5) . . . . ?
C64 C34 C44 C54 -9.0(8) . . . . ?
C24 N14 C15 C65 -72.4(7) . . . . ?
Fe2 N14 C15 C65 108.3(5) . . . . ?
C24 N14 C15 C25 108.3(6) . . . . ?
Fe2 N14 C15 C25 -70.9(6) . . . . ?
C65 C15 C25 C35 2.7(9) . . . . ?
N14 C15 C25 C35 -178.0(5) . . . . ?
C65 C15 C25 C75 -177.3(6) . . . . ?
N14 C15 C25 C75 2.0(8) . . . . ?
C15 C25 C35 C45 -0.4(9) . . . . ?
C75 C25 C35 C45 179.6(6) . . . . ?
C25 C35 C45 C55 -1.5(10) . . . . ?
C35 C45 C55 C65 1.1(9) . . . . ?
C25 C15 C65 C55 -3.0(8) . . . . ?
N14 C15 C65 C55 177.8(5) . . . . ?
C25 C15 C65 C85 176.2(6) . . . . ?
N14 C15 C65 C85 -3.0(8) . . . . ?
C45 C55 C65 C15 1.1(8) . . . . ?
C45 C55 C65 C85 -178.1(6) . . . . ?
C44 N24 C16 C26 -83.7(7) . . . . ?
Fe2 N24 C16 C26 95.4(5) . . . . ?
C44 N24 C16 C66 96.8(6) . . . . ?
Fe2 N24 C16 C66 -84.1(6) . . . . ?
C66 C16 C26 C36 1.7(9) . . . . ?
N24 C16 C26 C36 -177.8(6) . . . . ?
C66 C16 C26 C76 -175.4(6) . . . . ?
N24 C16 C26 C76 5.1(9) . . . . ?
C16 C26 C36 C46 -0.6(10) . . . . ?
C76 C26 C36 C46 176.5(7) . . . . ?
C26 C36 C46 C56 -0.1(12) . . . . ?
C36 C46 C56 C66 -0.3(13) . . . . ?
C46 C56 C66 C16 1.4(11) . . . . ?
C46 C56 C66 C86 -177.9(8) . . . . ?
C26 C16 C66 C56 -2.1(9) . . . . ?
N24 C16 C66 C56 177.4(6) . . . . ?
C26 C16 C66 C86 177.2(6) . . . . ?
N24 C16 C66 C86 -3.3(9) . . . . ?
C18 N17 C27 C37 -160.5(5) . . . . ?
Fe3 N17 C27 C37 15.7(8) . . . . ?
C18 N17 C27 C17 16.9(7) . . . . ?
Fe3 N17 C27 C17 -166.9(4) . . . . ?
N17 C27 C37 C47 13.5(9) . . . . ?
C17 C27 C37 C47 -163.9(5) . . . . ?
N17 C27 C37 C67 -172.2(5) . . . . ?
C17 C27 C37 C67 10.4(8) . . . . ?
C19B N27 C47 C37 171.6(9) . . . . ?
C19A N27 C47 C37 -167.9(16) . . . . ?
Fe3 N27 C47 C37 -3.3(8) . . . . ?
C19B N27 C47 C57 -7.2(11) . . . . ?
C19A N27 C47 C57 13.3(17) . . . . ?
Fe3 N27 C47 C57 177.9(4) . . . . ?
C27 C37 C47 N27 -20.1(9) . . . . ?
C67 C37 C47 N27 165.6(5) . . . . ?
C27 C37 C47 C57 158.7(6) . . . . ?
C67 C37 C47 C57 -15.6(7) . . . . ?
C27 N17 C18 C28 -101.5(6) . . . . ?
Fe3 N17 C18 C28 82.0(6) . . . . ?
C27 N17 C18 C68 78.6(7) . . . . ?
Fe3 N17 C18 C68 -98.0(5) . . . . ?
C68 C18 C28 C38 2.2(9) . . . . ?
N17 C18 C28 C38 -177.8(5) . . . . ?
C68 C18 C28 C78 -176.5(6) . . . . ?
N17 C18 C28 C78 3.6(8) . . . . ?
C18 C28 C38 C48 -0.9(10) . . . . ?
C78 C28 C38 C48 177.7(6) . . . . ?
C28 C38 C48 C58 -0.5(11) . . . . ?
C38 C48 C58 C68 0.6(10) . . . . ?
C48 C58 C68 C18 0.7(9) . . . . ?
C48 C58 C68 C88 179.0(6) . . . . ?
C28 C18 C68 C58 -2.1(9) . . . . ?
N17 C18 C68 C58 177.9(5) . . . . ?
C28 C18 C68 C88 179.6(5) . . . . ?
N17 C18 C68 C88 -0.5(8) . . . . ?
C47 N27 C19B C69B -87.3(15) . . . . ?
Fe3 N27 C19B C69B 88.1(13) . . . . ?
C47 N27 C19B C29B 87.9(12) . . . . ?
Fe3 N27 C19B C29B -96.7(11) . . . . ?
C69B C19B C29B C39B 1(2) . . . . ?
N27 C19B C29B C39B -174.4(14) . . . . ?
C69B C19B C29B C79B 179.9(13) . . . . ?
N27 C19B C29B C79B 4.2(17) . . . . ?
C19B C29B C39B C49B 0(2) . . . . ?
C79B C29B C39B C49B -178.5(13) . . . . ?
C29B C39B C49B C59B 0(2) . . . . ?
C39B C49B C59B C69B -1(2) . . . . ?
C49B C59B C69B C19B 2(2) . . . . ?
C49B C59B C69B C89B -178.8(13) . . . . ?
C29B C19B C69B C59B -2(2) . . . . ?
N27 C19B C69B C59B 172.7(14) . . . . ?
C29B C19B C69B C89B 178.5(13) . . . . ?
N27 C19B C69B C89B -6.4(19) . . . . ?
C20 C10 C20 C30 176.2(9) 2_656 . . . ?
C10 C20 C30 C40 178.1(11) . . . . ?
C47 N27 C19A C29A 79(3) . . . . ?
Fe3 N27 C19A C29A -87(2) . . . . ?
C47 N27 C19A C69A -102.9(19) . . . . ?
Fe3 N27 C19A C69A 91.1(19) . . . . ?
C69A C19A C29A C39A 5(4) . . . . ?
N27 C19A C29A C39A -177(2) . . . . ?
C69A C19A C29A C79A -179(2) . . . . ?
N27 C19A C29A C79A -1(4) . . . . ?
C19A C29A C39A C49A -2(3) . . . . ?
C79A C29A C39A C49A -178(2) . . . . ?
C29A C39A C49A C59A 0(3) . . . . ?
C39A C49A C59A C69A -1(3) . . . . ?
C29A C19A C69A C89A -179(2) . . . . ?
N27 C19A C69A C89A 2(3) . . . . ?
C29A C19A C69A C59A -6(4) . . . . ?
N27 C19A C69A C59A 175(2) . . . . ?
C49A C59A C69A C19A 4(3) . . . . ?
C49A C59A C69A C89A 178(2) . . . . ?

_refine_diff_density_max         1.256
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1450157'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;


_vrf_PLAT910_4                   
;
PROBLEM: Missing # of FCF Reflections Below Th(Min)
RESPONSE:  Due to instrument limitations, it was not possible to increase the 
distance from the crystal to the detector. The diffractometer has a fixed, 
curved image plate. It was not possible to collect additional images. However, 
the model is reliable, as there are a large number of independent reflections 
(14885) collected and the high data to parameter ratio (~19).
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            spider-14106
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H83 Fe3 N8, C5 H12'
_chemical_formula_sum            'C71 H95 Fe3 N8'
_chemical_formula_weight         1228.09

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   26.1506(18)
_cell_length_b                   12.4838(2)
_cell_length_c                   39.818(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.725(9)
_cell_angle_gamma                90
_cell_volume                     12997.9(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    70753
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             5240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.708
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'

_exptl_special_details           
; 
 'Rigaku R-AXIS RAPID, Rigaku R_AXIS RAPID imaging plate' 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            111246
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         3.019
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14885
_reflns_number_gt                11500
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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 hydrogen atoms were first found in the difference map, then generated 
 geometrically and refined as riding atoms with C-H distances = 0.95- 0.99 
 Å and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
 = 1.5 times Ueq(C) for CH3 groups. The only exceptions are H2A and H2B,
 which are freely refining.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+29.2875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14885
_refine_ls_number_parameters     770
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.047
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.59242(8) 0.60331(15) 0.63558(5) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.52946(8) 0.6101(2) 0.57486(6) 0.0217(4) Uani 1 1 d . . . . .
H2A H 0.5188(13) 0.657(3) 0.5679(8) 0.033(10) Uiso 1 1 d . . . . .
H2B H 0.5235(13) 0.556(3) 0.5618(9) 0.051(11) Uiso 1 1 d . . . . .
Fe1 Fe 0.51884(2) 0.60936(3) 0.62609(2) 0.01828(8) Uani 1 1 d . . . . .
N11 N 0.46495(8) 0.72696(15) 0.62716(5) 0.0203(4) Uani 1 1 d . . . . .
N21 N 0.47203(8) 0.51991(16) 0.65508(5) 0.0211(4) Uani 1 1 d . . . . .
C11 C 0.39987(11) 0.8460(2) 0.65086(7) 0.0300(6) Uani 1 1 d . . . . .
H11A H 0.4154 0.8933 0.6678 0.045 Uiso 1 1 calc R U . . .
H11B H 0.3641 0.8325 0.6565 0.045 Uiso 1 1 calc R U . . .
H11C H 0.4015 0.8802 0.6288 0.045 Uiso 1 1 calc R U . . .
C21 C 0.42885(9) 0.74057(19) 0.65012(6) 0.0216(5) Uani 1 1 d . . . . .
C31 C 0.41559(9) 0.66220(19) 0.67397(6) 0.0214(5) Uani 1 1 d . . . . .
C41 C 0.43196(9) 0.55438(19) 0.67258(6) 0.0203(5) Uani 1 1 d . . . . .
C51 C 0.40014(10) 0.4730(2) 0.69165(7) 0.0259(5) Uani 1 1 d . . . . .
H51A H 0.4001 0.4046 0.6795 0.039 Uiso 1 1 calc R U . . .
H51B H 0.3650 0.4993 0.6935 0.039 Uiso 1 1 calc R U . . .
H51C H 0.4149 0.4626 0.7142 0.039 Uiso 1 1 calc R U . . .
C61 C 0.37920(10) 0.6946(2) 0.70170(6) 0.0266(5) Uani 1 1 d . . . . .
H61A H 0.3440 0.6940 0.6930 0.040 Uiso 1 1 calc R U . . .
H61B H 0.3879 0.7668 0.7096 0.040 Uiso 1 1 calc R U . . .
H61C H 0.3823 0.6439 0.7204 0.040 Uiso 1 1 calc R U . . .
C12 C 0.46662(9) 0.80132(19) 0.59960(6) 0.0221(5) Uani 1 1 d . . . . .
C22 C 0.43455(10) 0.7841(2) 0.57168(6) 0.0263(5) Uani 1 1 d . . . . .
C32 C 0.43849(12) 0.8530(2) 0.54423(7) 0.0348(7) Uani 1 1 d . . . . .
H32 H 0.4171 0.8423 0.5251 0.042 Uiso 1 1 calc R U . . .
C42 C 0.47302(13) 0.9363(2) 0.54458(8) 0.0411(8) Uani 1 1 d . . . . .
H42 H 0.4753 0.9828 0.5258 0.049 Uiso 1 1 calc R U . . .
C52 C 0.50439(12) 0.9522(2) 0.57231(8) 0.0371(7) Uani 1 1 d . . . . .
H52 H 0.5279 1.0102 0.5724 0.045 Uiso 1 1 calc R U . . .
C62 C 0.50225(11) 0.88502(19) 0.60021(7) 0.0275(6) Uani 1 1 d . . . . .
C72 C 0.39685(10) 0.6927(2) 0.57145(7) 0.0330(6) Uani 1 1 d . . . . .
H72A H 0.4150 0.6254 0.5758 0.049 Uiso 1 1 calc R U . . .
H72B H 0.3797 0.6891 0.5495 0.049 Uiso 1 1 calc R U . . .
H72C H 0.3714 0.7044 0.5889 0.049 Uiso 1 1 calc R U . . .
C82 C 0.53563(12) 0.9020(2) 0.63071(8) 0.0354(6) Uani 1 1 d . . . . .
H82A H 0.5141 0.9125 0.6504 0.053 Uiso 1 1 calc R U . . .
H82B H 0.5571 0.9654 0.6274 0.053 Uiso 1 1 calc R U . . .
H82C H 0.5575 0.8391 0.6342 0.053 Uiso 1 1 calc R U . . .
C13 C 0.48322(10) 0.40732(19) 0.65753(7) 0.0240(5) Uani 1 1 d . . . . .
C23 C 0.46446(10) 0.3376(2) 0.63273(7) 0.0283(6) Uani 1 1 d . . . . .
C33 C 0.47280(11) 0.2279(2) 0.63669(8) 0.0323(6) Uani 1 1 d . . . . .
H33 H 0.4602 0.1796 0.6201 0.039 Uiso 1 1 calc R U . . .
C43 C 0.49926(11) 0.1882(2) 0.66440(8) 0.0336(6) Uani 1 1 d . . . . .
H43 H 0.5042 0.1133 0.6670 0.040 Uiso 1 1 calc R U . . .
C53 C 0.51839(10) 0.2584(2) 0.68824(7) 0.0298(6) Uani 1 1 d . . . . .
H53 H 0.5369 0.2310 0.7070 0.036 Uiso 1 1 calc R U . . .
C63 C 0.51113(10) 0.3685(2) 0.68525(7) 0.0251(5) Uani 1 1 d . . . . .
C73 C 0.43406(12) 0.3807(2) 0.60330(7) 0.0349(6) Uani 1 1 d . . . . .
H73A H 0.4031 0.4157 0.6114 0.052 Uiso 1 1 calc R U . . .
H73B H 0.4245 0.3216 0.5883 0.052 Uiso 1 1 calc R U . . .
H73C H 0.4548 0.4327 0.5911 0.052 Uiso 1 1 calc R U . . .
C83 C 0.53192(10) 0.4425(2) 0.71183(7) 0.0284(6) Uani 1 1 d . . . . .
H83A H 0.5522 0.4989 0.7013 0.043 Uiso 1 1 calc R U . . .
H83B H 0.5536 0.4020 0.7276 0.043 Uiso 1 1 calc R U . . .
H83C H 0.5035 0.4750 0.7240 0.043 Uiso 1 1 calc R U . . .
Fe2 Fe 0.62961(2) 0.59131(3) 0.67431(2) 0.01896(8) Uani 1 1 d . . . . .
N31 N 0.62887(8) 0.67622(15) 0.71690(5) 0.0207(4) Uani 1 1 d . . . . .
N41 N 0.68205(7) 0.48980(16) 0.69335(5) 0.0209(4) Uani 1 1 d . . . . .
C14 C 0.62871(12) 0.6983(2) 0.77830(7) 0.0334(6) Uani 1 1 d . . . . .
H14A H 0.6211 0.7726 0.7720 0.050 Uiso 1 1 calc R U . . .
H14B H 0.6583 0.6970 0.7936 0.050 Uiso 1 1 calc R U . . .
H14C H 0.5991 0.6671 0.7895 0.050 Uiso 1 1 calc R U . . .
C24 C 0.64056(9) 0.63386(19) 0.74701(6) 0.0221(5) Uani 1 1 d . . . . .
C34 C 0.66537(9) 0.53458(19) 0.75173(6) 0.0211(5) Uani 1 1 d . . . . .
C44 C 0.69101(9) 0.47748(18) 0.72642(6) 0.0219(5) Uani 1 1 d . . . . .
C54 C 0.73337(11) 0.4017(2) 0.73801(7) 0.0315(6) Uani 1 1 d . . . . .
H54A H 0.7187 0.3312 0.7429 0.047 Uiso 1 1 calc R U . . .
H54B H 0.7498 0.4303 0.7583 0.047 Uiso 1 1 calc R U . . .
H54C H 0.7588 0.3947 0.7203 0.047 Uiso 1 1 calc R U . . .
C64 C 0.66948(11) 0.4912(2) 0.78726(7) 0.0292(6) Uani 1 1 d . . . . .
H64A H 0.6987 0.5244 0.7988 0.044 Uiso 1 1 calc R U . . .
H64B H 0.6743 0.4134 0.7865 0.044 Uiso 1 1 calc R U . . .
H64C H 0.6381 0.5078 0.7994 0.044 Uiso 1 1 calc R U . . .
C15 C 0.61688(10) 0.78805(19) 0.71541(6) 0.0221(5) Uani 1 1 d . . . . .
C25 C 0.65705(10) 0.8623(2) 0.71418(6) 0.0248(5) Uani 1 1 d . . . . .
C35 C 0.64539(11) 0.9713(2) 0.71205(7) 0.0299(6) Uani 1 1 d . . . . .
H35 H 0.6723 1.0222 0.7108 0.036 Uiso 1 1 calc R U . . .
C45 C 0.59537(11) 1.0062(2) 0.71167(7) 0.0313(6) Uani 1 1 d . . . . .
H45 H 0.5880 1.0805 0.7102 0.038 Uiso 1 1 calc R U . . .
C55 C 0.55608(11) 0.9326(2) 0.71345(7) 0.0291(6) Uani 1 1 d . . . . .
H55 H 0.5217 0.9573 0.7136 0.035 Uiso 1 1 calc R U . . .
C65 C 0.56568(10) 0.8226(2) 0.71504(6) 0.0246(5) Uani 1 1 d . . . . .
C75 C 0.71177(11) 0.8256(2) 0.71611(8) 0.0364(7) Uani 1 1 d . . . . .
H75A H 0.7185 0.7929 0.7381 0.055 Uiso 1 1 calc R U . . .
H75B H 0.7345 0.8871 0.7131 0.055 Uiso 1 1 calc R U . . .
H75C H 0.7179 0.7728 0.6984 0.055 Uiso 1 1 calc R U . . .
C85 C 0.52287(10) 0.7432(2) 0.71687(7) 0.0321(6) Uani 1 1 d . . . . .
H85A H 0.5228 0.6982 0.6967 0.048 Uiso 1 1 calc R U . . .
H85B H 0.4902 0.7813 0.7183 0.048 Uiso 1 1 calc R U . . .
H85C H 0.5276 0.6980 0.7368 0.048 Uiso 1 1 calc R U . . .
C16 C 0.71173(9) 0.4247(2) 0.67104(6) 0.0222(5) Uani 1 1 d . . . . .
C26 C 0.75217(10) 0.4708(2) 0.65341(7) 0.0292(6) Uani 1 1 d . . . . .
C36 C 0.78196(11) 0.4061(2) 0.63301(7) 0.0351(6) Uani 1 1 d . . . . .
H36 H 0.8098 0.4365 0.6212 0.042 Uiso 1 1 calc R U . . .
C46 C 0.77153(11) 0.2978(2) 0.62971(8) 0.0366(7) Uani 1 1 d . . . . .
H46 H 0.7924 0.2541 0.6159 0.044 Uiso 1 1 calc R U . . .
C56 C 0.73085(10) 0.2537(2) 0.64643(7) 0.0323(6) Uani 1 1 d . . . . .
H56 H 0.7236 0.1796 0.6438 0.039 Uiso 1 1 calc R U . . .
C66 C 0.70011(10) 0.3158(2) 0.66726(7) 0.0259(5) Uani 1 1 d . . . . .
C76 C 0.76422(12) 0.5880(2) 0.65716(10) 0.0453(8) Uani 1 1 d . . . . .
H76A H 0.7348 0.6305 0.6495 0.068 Uiso 1 1 calc R U . . .
H76B H 0.7941 0.6058 0.6436 0.068 Uiso 1 1 calc R U . . .
H76C H 0.7717 0.6040 0.6808 0.068 Uiso 1 1 calc R U . . .
C86 C 0.65582(11) 0.2653(2) 0.68499(8) 0.0332(6) Uani 1 1 d . . . . .
H86A H 0.6659 0.2484 0.7082 0.050 Uiso 1 1 calc R U . . .
H86B H 0.6458 0.1994 0.6733 0.050 Uiso 1 1 calc R U . . .
H86C H 0.6269 0.3153 0.6850 0.050 Uiso 1 1 calc R U . . .
Fe3 Fe 0.60329(2) 0.61095(3) 0.59006(2) 0.01912(8) Uani 1 1 d . . . . .
N51 N 0.63202(8) 0.48506(16) 0.56453(5) 0.0217(4) Uani 1 1 d . . . . .
N61 N 0.65823(8) 0.70598(17) 0.57076(5) 0.0231(4) Uani 1 1 d . . . . .
C17 C 0.69818(11) 0.3679(2) 0.54186(8) 0.0350(6) Uani 1 1 d . . . . .
H17A H 0.7174 0.3289 0.5592 0.052 Uiso 1 1 calc R U . . .
H17B H 0.7201 0.3800 0.5224 0.052 Uiso 1 1 calc R U . . .
H17C H 0.6683 0.3257 0.5349 0.052 Uiso 1 1 calc R U . . .
C27 C 0.68079(10) 0.4747(2) 0.55572(6) 0.0250(5) Uani 1 1 d . . . . .
C37 C 0.71667(9) 0.5590(2) 0.55783(7) 0.0275(6) Uani 1 1 d . . . . .
C47 C 0.70389(10) 0.6690(2) 0.56092(6) 0.0265(5) Uani 1 1 d . . . . .
C57 C 0.74423(11) 0.7494(2) 0.55105(8) 0.0366(7) Uani 1 1 d . . . . .
H57A H 0.7276 0.8151 0.5430 0.055 Uiso 1 1 calc R U . . .
H57B H 0.7653 0.7192 0.5332 0.055 Uiso 1 1 calc R U . . .
H57C H 0.7659 0.7660 0.5706 0.055 Uiso 1 1 calc R U . . .
C67 C 0.77277(10) 0.5315(3) 0.55155(8) 0.0378(7) Uani 1 1 d . . . . .
H67A H 0.7798 0.5381 0.5275 0.057 Uiso 1 1 calc R U . . .
H67B H 0.7796 0.4579 0.5589 0.057 Uiso 1 1 calc R U . . .
H67C H 0.7948 0.5809 0.5642 0.057 Uiso 1 1 calc R U . . .
C18 C 0.59497(9) 0.40756(19) 0.55362(6) 0.0230(5) Uani 1 1 d . . . . .
C28 C 0.57291(10) 0.4178(2) 0.52124(7) 0.0279(6) Uani 1 1 d . . . . .
C38 C 0.53460(11) 0.3467(2) 0.51167(7) 0.0353(6) Uani 1 1 d . . . . .
H38 H 0.5189 0.3535 0.4901 0.042 Uiso 1 1 calc R U . . .
C48 C 0.51890(11) 0.2660(2) 0.53304(8) 0.0371(7) Uani 1 1 d . . . . .
H48 H 0.4928 0.2176 0.5261 0.044 Uiso 1 1 calc R U . . .
C58 C 0.54126(11) 0.2562(2) 0.56455(7) 0.0323(6) Uani 1 1 d . . . . .
H58 H 0.5307 0.2001 0.5790 0.039 Uiso 1 1 calc R U . . .
C68 C 0.57892(10) 0.3273(2) 0.57540(6) 0.0246(5) Uani 1 1 d . . . . .
C78 C 0.59092(12) 0.5038(2) 0.49776(7) 0.0373(7) Uani 1 1 d . . . . .
H78A H 0.5928 0.5722 0.5098 0.056 Uiso 1 1 calc R U . . .
H78B H 0.5669 0.5101 0.4788 0.056 Uiso 1 1 calc R U . . .
H78C H 0.6249 0.4852 0.4894 0.056 Uiso 1 1 calc R U . . .
C88 C 0.60341(11) 0.3154(2) 0.60968(7) 0.0311(6) Uani 1 1 d . . . . .
H88A H 0.6400 0.3004 0.6073 0.047 Uiso 1 1 calc R U . . .
H88B H 0.5872 0.2561 0.6217 0.047 Uiso 1 1 calc R U . . .
H88C H 0.5990 0.3819 0.6224 0.047 Uiso 1 1 calc R U . . .
C19 C 0.64932(9) 0.8198(2) 0.56853(7) 0.0270(5) Uani 1 1 d . . . . .
C29 C 0.62971(11) 0.8648(2) 0.53876(8) 0.0338(6) Uani 1 1 d . . . . .
C39 C 0.62399(12) 0.9759(2) 0.53678(9) 0.0424(8) Uani 1 1 d . . . . .
H39 H 0.6112 1.0070 0.5166 0.051 Uiso 1 1 calc R U . . .
C49 C 0.63644(12) 1.0408(2) 0.56343(9) 0.0448(8) Uani 1 1 d . . . . .
H49 H 0.6328 1.1163 0.5615 0.054 Uiso 1 1 calc R U . . .
C59 C 0.65426(12) 0.9962(2) 0.59288(9) 0.0422(7) Uani 1 1 d . . . . .
H59 H 0.6621 1.0415 0.6114 0.051 Uiso 1 1 calc R U . . .
C69 C 0.66107(11) 0.8854(2) 0.59614(7) 0.0321(6) Uani 1 1 d . . . . .
C79 C 0.61585(14) 0.7945(3) 0.50929(8) 0.0462(8) Uani 1 1 d . . . . .
H79A H 0.6452 0.7497 0.5035 0.069 Uiso 1 1 calc R U . . .
H79B H 0.6064 0.8394 0.4900 0.069 Uiso 1 1 calc R U . . .
H79C H 0.5869 0.7486 0.5152 0.069 Uiso 1 1 calc R U . . .
C89 C 0.68184(13) 0.8382(2) 0.62808(8) 0.0395(7) Uani 1 1 d . . . . .
H89A H 0.6571 0.7871 0.6371 0.059 Uiso 1 1 calc R U . . .
H89B H 0.6879 0.8955 0.6445 0.059 Uiso 1 1 calc R U . . .
H89C H 0.7141 0.8012 0.6236 0.059 Uiso 1 1 calc R U . . .
C10 C 0.34190(19) 0.1378(4) 0.62706(13) 0.0818(14) Uani 1 1 d . U . . .
H10A H 0.3513 0.2137 0.6284 0.123 Uiso 1 1 calc R U . . .
H10B H 0.3628 0.0966 0.6431 0.123 Uiso 1 1 calc R U . . .
H10C H 0.3057 0.1293 0.6325 0.123 Uiso 1 1 calc R U . . .
C20 C 0.35069(19) 0.0989(4) 0.59325(13) 0.0790(14) Uani 1 1 d . U . . .
H20A H 0.3857 0.0695 0.5916 0.095 Uiso 1 1 calc R U . . .
H20B H 0.3471 0.1584 0.5770 0.095 Uiso 1 1 calc R U . . .
C30 C 0.30897(17) 0.0058(4) 0.58471(13) 0.0780(13) Uani 1 1 d . U . . .
H30A H 0.3155 -0.0581 0.5988 0.094 Uiso 1 1 calc R U . . .
H30B H 0.2740 0.0319 0.5892 0.094 Uiso 1 1 calc R U . . .
C40 C 0.3140(2) -0.0216(5) 0.54899(16) 0.0966(16) Uani 1 1 d . U . . .
H40A H 0.3502 -0.0379 0.5439 0.116 Uiso 1 1 calc R U . . .
H40B H 0.3028 0.0392 0.5348 0.116 Uiso 1 1 calc R U . . .
C50 C 0.2815(2) -0.1168(4) 0.54230(17) 0.106(2) Uani 1 1 d . U . . .
H50A H 0.2848 -0.1384 0.5188 0.159 Uiso 1 1 calc R U . . .
H50B H 0.2457 -0.0989 0.5468 0.159 Uiso 1 1 calc R U . . .
H50C H 0.2923 -0.1758 0.5570 0.159 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 Fe2 1.819(2) . ?
N1 Fe3 1.841(2) . ?
N1 Fe1 1.958(2) . ?
N2 Fe3 2.016(2) . ?
N2 Fe1 2.062(2) . ?
N2 H2A 0.70(3) . ?
N2 H2B 0.87(4) . ?
Fe1 N21 2.028(2) . ?
Fe1 N11 2.036(2) . ?
Fe1 Fe3 2.6488(5) . ?
N11 C21 1.333(3) . ?
N11 C12 1.438(3) . ?
N21 C41 1.337(3) . ?
N21 C13 1.439(3) . ?
C11 C21 1.519(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.410(3) . ?
C31 C41 1.414(3) . ?
C31 C61 1.521(3) . ?
C41 C51 1.522(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C12 C62 1.400(4) . ?
C12 C22 1.401(4) . ?
C22 C32 1.395(4) . ?
C22 C72 1.508(4) . ?
C32 C42 1.377(5) . ?
C32 H32 0.9500 . ?
C42 C52 1.381(5) . ?
C42 H42 0.9500 . ?
C52 C62 1.394(4) . ?
C52 H52 0.9500 . ?
C62 C82 1.502(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 C23 1.401(4) . ?
C13 C63 1.402(4) . ?
C23 C33 1.395(4) . ?
C23 C73 1.507(4) . ?
C33 C43 1.386(4) . ?
C33 H33 0.9500 . ?
C43 C53 1.381(4) . ?
C43 H43 0.9500 . ?
C53 C63 1.393(3) . ?
C53 H53 0.9500 . ?
C63 C83 1.502(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
Fe2 N31 2.000(2) . ?
Fe2 N41 2.009(2) . ?
N31 C24 1.342(3) . ?
N31 C15 1.432(3) . ?
N41 C44 1.343(3) . ?
N41 C16 1.439(3) . ?
C14 C24 1.518(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 C34 1.411(3) . ?
C34 C44 1.411(3) . ?
C34 C64 1.517(3) . ?
C44 C54 1.524(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C15 C25 1.402(4) . ?
C15 C65 1.407(3) . ?
C25 C35 1.398(3) . ?
C25 C75 1.503(4) . ?
C35 C45 1.378(4) . ?
C35 H35 0.9500 . ?
C45 C55 1.381(4) . ?
C45 H45 0.9500 . ?
C55 C65 1.397(4) . ?
C55 H55 0.9500 . ?
C65 C85 1.498(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C16 C26 1.401(4) . ?
C16 C66 1.401(4) . ?
C26 C36 1.391(4) . ?
C26 C76 1.503(4) . ?
C36 C46 1.385(4) . ?
C36 H36 0.9500 . ?
C46 C56 1.377(4) . ?
C46 H46 0.9500 . ?
C56 C66 1.397(4) . ?
C56 H56 0.9500 . ?
C66 C86 1.502(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
Fe3 N51 2.022(2) . ?
Fe3 N61 2.023(2) . ?
N51 C27 1.333(3) . ?
N51 C18 1.433(3) . ?
N61 C47 1.343(3) . ?
N61 C19 1.443(3) . ?
C17 C27 1.515(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C27 C37 1.412(4) . ?
C37 C47 1.419(4) . ?
C37 C67 1.530(4) . ?
C47 C57 1.512(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C18 C68 1.394(4) . ?
C18 C28 1.412(4) . ?
C28 C38 1.388(4) . ?
C28 C78 1.503(4) . ?
C38 C48 1.384(4) . ?
C38 H38 0.9500 . ?
C48 C58 1.383(4) . ?
C48 H48 0.9500 . ?
C58 C68 1.390(4) . ?
C58 H58 0.9500 . ?
C68 C88 1.508(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C19 C69 1.402(4) . ?
C19 C29 1.403(4) . ?
C29 C39 1.397(4) . ?
C29 C79 1.506(4) . ?
C39 C49 1.372(5) . ?
C39 H39 0.9500 . ?
C49 C59 1.374(5) . ?
C49 H49 0.9500 . ?
C59 C69 1.401(4) . ?
C59 H59 0.9500 . ?
C69 C89 1.497(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C10 C20 1.452(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 C30 1.627(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 C40 1.470(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C40 C50 1.484(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe2 N1 Fe3 138.73(12) . . ?
Fe2 N1 Fe1 132.88(11) . . ?
Fe3 N1 Fe1 88.37(9) . . ?
Fe3 N2 Fe1 81.00(8) . . ?
Fe3 N2 H2A 119(3) . . ?
Fe1 N2 H2A 110(3) . . ?
Fe3 N2 H2B 110(2) . . ?
Fe1 N2 H2B 124(2) . . ?
H2A N2 H2B 110(4) . . ?
N1 Fe1 N21 117.89(8) . . ?
N1 Fe1 N11 134.65(8) . . ?
N21 Fe1 N11 87.84(8) . . ?
N1 Fe1 N2 92.67(8) . . ?
N21 Fe1 N2 130.94(9) . . ?
N11 Fe1 N2 96.84(9) . . ?
N1 Fe1 Fe3 44.00(6) . . ?
N21 Fe1 Fe3 145.66(6) . . ?
N11 Fe1 Fe3 126.01(6) . . ?
N2 Fe1 Fe3 48.74(6) . . ?
C21 N11 C12 118.0(2) . . ?
C21 N11 Fe1 127.04(16) . . ?
C12 N11 Fe1 114.95(15) . . ?
C41 N21 C13 116.1(2) . . ?
C41 N21 Fe1 127.02(16) . . ?
C13 N21 Fe1 116.93(15) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 123.8(2) . . ?
N11 C21 C11 118.8(2) . . ?
C31 C21 C11 117.4(2) . . ?
C21 C31 C41 123.8(2) . . ?
C21 C31 C61 117.8(2) . . ?
C41 C31 C61 118.3(2) . . ?
N21 C41 C31 124.5(2) . . ?
N21 C41 C51 118.8(2) . . ?
C31 C41 C51 116.6(2) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C12 C22 121.3(2) . . ?
C62 C12 N11 119.7(2) . . ?
C22 C12 N11 118.9(2) . . ?
C32 C22 C12 118.6(3) . . ?
C32 C22 C72 121.1(3) . . ?
C12 C22 C72 120.4(2) . . ?
C42 C32 C22 120.8(3) . . ?
C42 C32 H32 119.6 . . ?
C22 C32 H32 119.6 . . ?
C32 C42 C52 120.0(3) . . ?
C32 C42 H42 120.0 . . ?
C52 C42 H42 120.0 . . ?
C42 C52 C62 121.4(3) . . ?
C42 C52 H52 119.3 . . ?
C62 C52 H52 119.3 . . ?
C52 C62 C12 118.0(3) . . ?
C52 C62 C82 122.1(3) . . ?
C12 C62 C82 119.9(2) . . ?
C22 C72 H72A 109.5 . . ?
C22 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C22 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C82 H82A 109.5 . . ?
C62 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C62 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C23 C13 C63 121.0(2) . . ?
C23 C13 N21 119.4(2) . . ?
C63 C13 N21 119.6(2) . . ?
C33 C23 C13 118.5(3) . . ?
C33 C23 C73 121.2(3) . . ?
C13 C23 C73 120.2(2) . . ?
C43 C33 C23 121.1(3) . . ?
C43 C33 H33 119.5 . . ?
C23 C33 H33 119.5 . . ?
C53 C43 C33 119.6(2) . . ?
C53 C43 H43 120.2 . . ?
C33 C43 H43 120.2 . . ?
C43 C53 C63 121.3(3) . . ?
C43 C53 H53 119.3 . . ?
C63 C53 H53 119.3 . . ?
C53 C63 C13 118.5(3) . . ?
C53 C63 C83 120.0(2) . . ?
C13 C63 C83 121.5(2) . . ?
C23 C73 H73A 109.5 . . ?
C23 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C23 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C63 C83 H83A 109.5 . . ?
C63 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C63 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N1 Fe2 N31 131.63(8) . . ?
N1 Fe2 N41 136.65(9) . . ?
N31 Fe2 N41 91.61(8) . . ?
C24 N31 C15 117.9(2) . . ?
C24 N31 Fe2 122.96(16) . . ?
C15 N31 Fe2 119.09(15) . . ?
C44 N41 C16 116.9(2) . . ?
C44 N41 Fe2 123.50(16) . . ?
C16 N41 Fe2 119.63(15) . . ?
C24 C14 H14A 109.5 . . ?
C24 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C24 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N31 C24 C34 124.4(2) . . ?
N31 C24 C14 118.5(2) . . ?
C34 C24 C14 117.1(2) . . ?
C24 C34 C44 124.8(2) . . ?
C24 C34 C64 117.7(2) . . ?
C44 C34 C64 117.2(2) . . ?
N41 C44 C34 124.3(2) . . ?
N41 C44 C54 119.0(2) . . ?
C34 C44 C54 116.6(2) . . ?
C44 C54 H54A 109.5 . . ?
C44 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C44 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C34 C64 H64A 109.5 . . ?
C34 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C34 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C25 C15 C65 120.7(2) . . ?
C25 C15 N31 118.8(2) . . ?
C65 C15 N31 120.5(2) . . ?
C35 C25 C15 118.9(2) . . ?
C35 C25 C75 120.4(2) . . ?
C15 C25 C75 120.7(2) . . ?
C45 C35 C25 121.0(3) . . ?
C45 C35 H35 119.5 . . ?
C25 C35 H35 119.5 . . ?
C35 C45 C55 119.7(2) . . ?
C35 C45 H45 120.1 . . ?
C55 C45 H45 120.1 . . ?
C45 C55 C65 121.5(2) . . ?
C45 C55 H55 119.2 . . ?
C65 C55 H55 119.2 . . ?
C55 C65 C15 118.2(2) . . ?
C55 C65 C85 121.3(2) . . ?
C15 C65 C85 120.5(2) . . ?
C25 C75 H75A 109.5 . . ?
C25 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C25 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C65 C85 H85A 109.5 . . ?
C65 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C65 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C26 C16 C66 120.6(2) . . ?
C26 C16 N41 119.6(2) . . ?
C66 C16 N41 119.8(2) . . ?
C36 C26 C16 119.1(3) . . ?
C36 C26 C76 120.3(3) . . ?
C16 C26 C76 120.6(2) . . ?
C46 C36 C26 120.8(3) . . ?
C46 C36 H36 119.6 . . ?
C26 C36 H36 119.6 . . ?
C56 C46 C36 119.8(3) . . ?
C56 C46 H46 120.1 . . ?
C36 C46 H46 120.1 . . ?
C46 C56 C66 121.2(3) . . ?
C46 C56 H56 119.4 . . ?
C66 C56 H56 119.4 . . ?
C56 C66 C16 118.5(2) . . ?
C56 C66 C86 119.9(2) . . ?
C16 C66 C86 121.6(2) . . ?
C26 C76 H76A 109.5 . . ?
C26 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C26 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C66 C86 H86A 109.5 . . ?
C66 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C66 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N1 Fe3 N2 97.83(9) . . ?
N1 Fe3 N51 121.20(8) . . ?
N2 Fe3 N51 101.87(9) . . ?
N1 Fe3 N61 121.59(9) . . ?
N2 Fe3 N61 124.82(9) . . ?
N51 Fe3 N61 89.68(8) . . ?
N1 Fe3 Fe1 47.63(6) . . ?
N2 Fe3 Fe1 50.26(6) . . ?
N51 Fe3 Fe1 125.76(6) . . ?
N61 Fe3 Fe1 144.23(6) . . ?
C27 N51 C18 120.0(2) . . ?
C27 N51 Fe3 124.79(17) . . ?
C18 N51 Fe3 115.03(15) . . ?
C47 N61 C19 117.7(2) . . ?
C47 N61 Fe3 123.21(17) . . ?
C19 N61 Fe3 119.09(15) . . ?
C27 C17 H17A 109.5 . . ?
C27 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C27 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N51 C27 C37 123.3(2) . . ?
N51 C27 C17 118.3(2) . . ?
C37 C27 C17 118.4(2) . . ?
C27 C37 C47 124.7(2) . . ?
C27 C37 C67 117.4(2) . . ?
C47 C37 C67 117.3(2) . . ?
N61 C47 C37 124.7(2) . . ?
N61 C47 C57 118.3(2) . . ?
C37 C47 C57 117.0(2) . . ?
C47 C57 H57A 109.5 . . ?
C47 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C47 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C37 C67 H67A 109.5 . . ?
C37 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C37 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C18 C28 120.7(2) . . ?
C68 C18 N51 120.3(2) . . ?
C28 C18 N51 118.9(2) . . ?
C38 C28 C18 118.6(3) . . ?
C38 C28 C78 121.1(3) . . ?
C18 C28 C78 120.3(2) . . ?
C48 C38 C28 121.0(3) . . ?
C48 C38 H38 119.5 . . ?
C28 C38 H38 119.5 . . ?
C58 C48 C38 119.8(3) . . ?
C58 C48 H48 120.1 . . ?
C38 C48 H48 120.1 . . ?
C48 C58 C68 121.0(3) . . ?
C48 C58 H58 119.5 . . ?
C68 C58 H58 119.5 . . ?
C58 C68 C18 118.9(2) . . ?
C58 C68 C88 120.6(2) . . ?
C18 C68 C88 120.4(2) . . ?
C28 C78 H78A 109.5 . . ?
C28 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C28 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C68 C88 H88A 109.5 . . ?
C68 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C68 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C69 C19 C29 120.2(3) . . ?
C69 C19 N61 119.6(2) . . ?
C29 C19 N61 120.2(2) . . ?
C39 C29 C19 118.8(3) . . ?
C39 C29 C79 120.7(3) . . ?
C19 C29 C79 120.5(3) . . ?
C49 C39 C29 121.3(3) . . ?
C49 C39 H39 119.4 . . ?
C29 C39 H39 119.4 . . ?
C39 C49 C59 119.7(3) . . ?
C39 C49 H49 120.2 . . ?
C59 C49 H49 120.2 . . ?
C49 C59 C69 121.4(3) . . ?
C49 C59 H59 119.3 . . ?
C69 C59 H59 119.3 . . ?
C59 C69 C19 118.5(3) . . ?
C59 C69 C89 120.8(3) . . ?
C19 C69 C89 120.7(2) . . ?
C29 C79 H79A 109.5 . . ?
C29 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C29 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C69 C89 H89A 109.5 . . ?
C69 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C69 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C20 C10 H10A 109.5 . . ?
C20 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C20 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10 C20 C30 108.6(5) . . ?
C10 C20 H20A 110.0 . . ?
C30 C20 H20A 110.0 . . ?
C10 C20 H20B 110.0 . . ?
C30 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?
C40 C30 C20 107.4(4) . . ?
C40 C30 H30A 110.2 . . ?
C20 C30 H30A 110.2 . . ?
C40 C30 H30B 110.2 . . ?
C20 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C30 C40 C50 107.5(5) . . ?
C30 C40 H40A 110.2 . . ?
C50 C40 H40A 110.2 . . ?
C30 C40 H40B 110.2 . . ?
C50 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C40 C50 H50A 109.5 . . ?
C40 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C40 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N11 C21 C31 165.6(2) . . . . ?
Fe1 N11 C21 C31 -13.5(4) . . . . ?
C12 N11 C21 C11 -14.2(3) . . . . ?
Fe1 N11 C21 C11 166.67(18) . . . . ?
N11 C21 C31 C41 -12.1(4) . . . . ?
C11 C21 C31 C41 167.7(2) . . . . ?
N11 C21 C31 C61 171.4(2) . . . . ?
C11 C21 C31 C61 -8.8(3) . . . . ?
C13 N21 C41 C31 178.6(2) . . . . ?
Fe1 N21 C41 C31 -0.6(4) . . . . ?
C13 N21 C41 C51 -3.4(3) . . . . ?
Fe1 N21 C41 C51 177.33(17) . . . . ?
C21 C31 C41 N21 19.6(4) . . . . ?
C61 C31 C41 N21 -163.8(2) . . . . ?
C21 C31 C41 C51 -158.4(2) . . . . ?
C61 C31 C41 C51 18.2(3) . . . . ?
C21 N11 C12 C62 100.3(3) . . . . ?
Fe1 N11 C12 C62 -80.4(2) . . . . ?
C21 N11 C12 C22 -83.7(3) . . . . ?
Fe1 N11 C12 C22 95.6(2) . . . . ?
C62 C12 C22 C32 -0.4(4) . . . . ?
N11 C12 C22 C32 -176.3(2) . . . . ?
C62 C12 C22 C72 179.3(2) . . . . ?
N11 C12 C22 C72 3.4(3) . . . . ?
C12 C22 C32 C42 -0.2(4) . . . . ?
C72 C22 C32 C42 -180.0(3) . . . . ?
C22 C32 C42 C52 0.2(4) . . . . ?
C32 C42 C52 C62 0.4(4) . . . . ?
C42 C52 C62 C12 -1.0(4) . . . . ?
C42 C52 C62 C82 -179.3(3) . . . . ?
C22 C12 C62 C52 1.0(4) . . . . ?
N11 C12 C62 C52 176.9(2) . . . . ?
C22 C12 C62 C82 179.3(2) . . . . ?
N11 C12 C62 C82 -4.8(3) . . . . ?
C41 N21 C13 C23 96.0(3) . . . . ?
Fe1 N21 C13 C23 -84.7(3) . . . . ?
C41 N21 C13 C63 -81.7(3) . . . . ?
Fe1 N21 C13 C63 97.6(2) . . . . ?
C63 C13 C23 C33 1.9(4) . . . . ?
N21 C13 C23 C33 -175.8(2) . . . . ?
C63 C13 C23 C73 179.4(2) . . . . ?
N21 C13 C23 C73 1.6(4) . . . . ?
C13 C23 C33 C43 -0.3(4) . . . . ?
C73 C23 C33 C43 -177.7(3) . . . . ?
C23 C33 C43 C53 -1.0(4) . . . . ?
C33 C43 C53 C63 0.8(4) . . . . ?
C43 C53 C63 C13 0.8(4) . . . . ?
C43 C53 C63 C83 179.3(2) . . . . ?
C23 C13 C63 C53 -2.1(4) . . . . ?
N21 C13 C63 C53 175.6(2) . . . . ?
C23 C13 C63 C83 179.4(2) . . . . ?
N21 C13 C63 C83 -2.9(4) . . . . ?
Fe3 N1 Fe2 N31 129.17(15) . . . . ?
Fe1 N1 Fe2 N31 -53.09(19) . . . . ?
Fe3 N1 Fe2 N41 -55.7(2) . . . . ?
Fe1 N1 Fe2 N41 122.07(14) . . . . ?
C15 N31 C24 C34 -163.1(2) . . . . ?
Fe2 N31 C24 C34 14.9(3) . . . . ?
C15 N31 C24 C14 13.9(3) . . . . ?
Fe2 N31 C24 C14 -167.97(19) . . . . ?
N31 C24 C34 C44 14.5(4) . . . . ?
C14 C24 C34 C44 -162.7(2) . . . . ?
N31 C24 C34 C64 -172.0(2) . . . . ?
C14 C24 C34 C64 10.9(3) . . . . ?
C16 N41 C44 C34 -179.9(2) . . . . ?
Fe2 N41 C44 C34 -0.7(3) . . . . ?
C16 N41 C44 C54 3.5(3) . . . . ?
Fe2 N41 C44 C54 -177.36(17) . . . . ?
C24 C34 C44 N41 -22.3(4) . . . . ?
C64 C34 C44 N41 164.1(2) . . . . ?
C24 C34 C44 C54 154.4(2) . . . . ?
C64 C34 C44 C54 -19.2(3) . . . . ?
C24 N31 C15 C25 82.8(3) . . . . ?
Fe2 N31 C15 C25 -95.3(2) . . . . ?
C24 N31 C15 C65 -97.4(3) . . . . ?
Fe2 N31 C15 C65 84.4(3) . . . . ?
C65 C15 C25 C35 -1.0(4) . . . . ?
N31 C15 C25 C35 178.7(2) . . . . ?
C65 C15 C25 C75 177.3(2) . . . . ?
N31 C15 C25 C75 -3.0(4) . . . . ?
C15 C25 C35 C45 1.0(4) . . . . ?
C75 C25 C35 C45 -177.3(3) . . . . ?
C25 C35 C45 C55 0.1(4) . . . . ?
C35 C45 C55 C65 -1.1(4) . . . . ?
C45 C55 C65 C15 1.1(4) . . . . ?
C45 C55 C65 C85 -179.8(3) . . . . ?
C25 C15 C65 C55 -0.1(4) . . . . ?
N31 C15 C65 C55 -179.8(2) . . . . ?
C25 C15 C65 C85 -179.1(2) . . . . ?
N31 C15 C65 C85 1.2(4) . . . . ?
C44 N41 C16 C26 -104.3(3) . . . . ?
Fe2 N41 C16 C26 76.5(3) . . . . ?
C44 N41 C16 C66 75.4(3) . . . . ?
Fe2 N41 C16 C66 -103.8(2) . . . . ?
C66 C16 C26 C36 -2.4(4) . . . . ?
N41 C16 C26 C36 177.3(2) . . . . ?
C66 C16 C26 C76 179.3(3) . . . . ?
N41 C16 C26 C76 -1.0(4) . . . . ?
C16 C26 C36 C46 0.9(4) . . . . ?
C76 C26 C36 C46 179.2(3) . . . . ?
C26 C36 C46 C56 0.8(4) . . . . ?
C36 C46 C56 C66 -1.1(4) . . . . ?
C46 C56 C66 C16 -0.4(4) . . . . ?
C46 C56 C66 C86 179.6(3) . . . . ?
C26 C16 C66 C56 2.2(4) . . . . ?
N41 C16 C66 C56 -177.5(2) . . . . ?
C26 C16 C66 C86 -177.9(2) . . . . ?
N41 C16 C66 C86 2.4(4) . . . . ?
Fe2 N1 Fe3 N2 175.52(17) . . . . ?
Fe1 N1 Fe3 N2 -2.83(10) . . . . ?
Fe2 N1 Fe3 N51 66.49(19) . . . . ?
Fe1 N1 Fe3 N51 -111.86(9) . . . . ?
Fe2 N1 Fe3 N61 -44.9(2) . . . . ?
Fe1 N1 Fe3 N61 136.74(8) . . . . ?
Fe2 N1 Fe3 Fe1 178.3(2) . . . . ?
C18 N51 C27 C37 163.3(2) . . . . ?
Fe3 N51 C27 C37 -11.8(4) . . . . ?
C18 N51 C27 C17 -15.0(3) . . . . ?
Fe3 N51 C27 C17 169.96(19) . . . . ?
N51 C27 C37 C47 -17.0(4) . . . . ?
C17 C27 C37 C47 161.2(3) . . . . ?
N51 C27 C37 C67 171.7(2) . . . . ?
C17 C27 C37 C67 -10.1(4) . . . . ?
C19 N61 C47 C37 -172.3(2) . . . . ?
Fe3 N61 C47 C37 10.2(4) . . . . ?
C19 N61 C47 C57 5.1(4) . . . . ?
Fe3 N61 C47 C57 -172.35(19) . . . . ?
C27 C37 C47 N61 17.9(4) . . . . ?
C67 C37 C47 N61 -170.8(3) . . . . ?
C27 C37 C47 C57 -159.6(3) . . . . ?
C67 C37 C47 C57 11.7(4) . . . . ?
C27 N51 C18 C68 100.6(3) . . . . ?
Fe3 N51 C18 C68 -83.8(2) . . . . ?
C27 N51 C18 C28 -83.0(3) . . . . ?
Fe3 N51 C18 C28 92.5(2) . . . . ?
C68 C18 C28 C38 0.5(4) . . . . ?
N51 C18 C28 C38 -175.8(2) . . . . ?
C68 C18 C28 C78 -179.2(2) . . . . ?
N51 C18 C28 C78 4.4(4) . . . . ?
C18 C28 C38 C48 -1.3(4) . . . . ?
C78 C28 C38 C48 178.5(3) . . . . ?
C28 C38 C48 C58 0.6(4) . . . . ?
C38 C48 C58 C68 0.9(4) . . . . ?
C48 C58 C68 C18 -1.6(4) . . . . ?
C48 C58 C68 C88 -179.5(2) . . . . ?
C28 C18 C68 C58 0.9(4) . . . . ?
N51 C18 C68 C58 177.1(2) . . . . ?
C28 C18 C68 C88 178.7(2) . . . . ?
N51 C18 C68 C88 -5.0(4) . . . . ?
C47 N61 C19 C69 -91.0(3) . . . . ?
Fe3 N61 C19 C69 86.6(3) . . . . ?
C47 N61 C19 C29 88.1(3) . . . . ?
Fe3 N61 C19 C29 -94.4(3) . . . . ?
C69 C19 C29 C39 2.4(4) . . . . ?
N61 C19 C29 C39 -176.7(2) . . . . ?
C69 C19 C29 C79 -178.6(3) . . . . ?
N61 C19 C29 C79 2.4(4) . . . . ?
C19 C29 C39 C49 -0.9(4) . . . . ?
C79 C29 C39 C49 180.0(3) . . . . ?
C29 C39 C49 C59 -0.9(5) . . . . ?
C39 C49 C59 C69 1.4(5) . . . . ?
C49 C59 C69 C19 0.0(4) . . . . ?
C49 C59 C69 C89 178.3(3) . . . . ?
C29 C19 C69 C59 -1.9(4) . . . . ?
N61 C19 C69 C59 177.2(2) . . . . ?
C29 C19 C69 C89 179.8(3) . . . . ?
N61 C19 C69 C89 -1.1(4) . . . . ?
C10 C20 C30 C40 172.3(4) . . . . ?
C20 C30 C40 C50 172.0(4) . . . . ?

_refine_diff_density_max         1.649
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.072

_shelxl_version_number           2014-3

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1450158'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_vrf_PLAT352_5                   
;
PROBLEM: Short N-H (X0.87,N1.01A) N2 - H2B
RESPONSE: The electron density for the hydrogen atoms on N2 were
identified in the difference map.  The hydrogen atoms were allowed to 
semi-freely refine to positions that placed them both in very 
close proximity to the heteroatom and in a non-ideal geometry. 
For more details see the "_refine_special_details" section of this .CIF.
The odd position could be the average of what is a disordered hydrogen atom.
Such a small amount of election density would make modeling this type of disorder
unreasonable.
;
_vrf_PLAT910_5                   
;
PROBLEM: Missing # of FCF Reflections Below Th(Min)
RESPONSE: These data were collected with an image plate detector. It is not 
possible to increase the distance from the crystal to the detector, 
which prevented the collection of additional images to overcome
this alert. However this does not present a problem since there are 10677 
independent reflections and a data/parameter ratio of 19. 
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            spider-14080
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H58 Fe2 N6, C7 H8'
_chemical_formula_sum            'C51 H66 Fe2 N6'
_chemical_formula_weight         874.79

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

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

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

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

_cell_length_a                   11.6617(4)
_cell_length_b                   12.8275(4)
_cell_length_c                   17.826(3)
_cell_angle_alpha                110.292(7)
_cell_angle_beta                 99.483(8)
_cell_angle_gamma                103.940(7)
_cell_volume                     2335.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    62628
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.662
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'

_exptl_special_details           
; 
 'Rigaku R-AXIS RAPID, Rigaku R_AXIS RAPID imaging plate' 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            80091
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10677
_reflns_number_gt                9132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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 hydrogen atoms were first found in the difference map, then generated 
 geometrically and refined as riding atoms with C-H distances = 0.95- 0.99 
 Å and Uiso(H) = 1.2 times Ueq(C) for CH groups and Uiso(H) 
 = 1.5 times Ueq(C) for CH3 groups.  The hydrogen atoms on N1 were easily
 found in the difference map and are freely refined.  The hydrogen atoms on
 N2 were more difficult to locate.  The electron density suggest that the
 hydrogen atoms are very close proximity to the heteroatom and in a non-ideal 
 geometry. Consequently, the distances between each of the hydrogen and 
 nitrogen atoms were restrained to to be similar.  The distance between 
 the H2A and H2B was also restrained to be nearly the same as H1A-H1B.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+1.2498P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10677
_refine_ls_number_parameters     561
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.054
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.88690(13) 0.06891(12) 0.84201(9) 0.0219(3) Uani 1 1 d . . . . .
H1A H 0.882(2) 0.085(2) 0.8923(16) 0.046(7) Uiso 1 1 d . . . . .
H1B H 0.958(2) 0.062(2) 0.8413(15) 0.049(7) Uiso 1 1 d . . . . .
N2 N 0.68637(15) 0.04098(12) 0.70114(9) 0.0253(3) Uani 1 1 d D . . . .
H2A H 0.6299(16) 0.0535(19) 0.6949(13) 0.030 Uiso 1 1 d D U . . .
H2B H 0.7060(19) 0.0176(19) 0.6683(12) 0.030 Uiso 1 1 d D U . . .
Fe1 Fe 0.84823(2) 0.17422(2) 0.78469(2) 0.01899(6) Uani 1 1 d . . . . .
N11 N 0.82113(12) 0.33095(12) 0.81875(8) 0.0215(3) Uani 1 1 d . . . . .
N21 N 1.00953(12) 0.24717(11) 0.76681(8) 0.0209(3) Uani 1 1 d . . . . .
C11 C 0.84440(19) 0.53545(16) 0.83857(13) 0.0347(4) Uani 1 1 d . . . . .
H11A H 0.7964 0.5414 0.7906 0.052 Uiso 1 1 calc R U . . .
H11B H 0.9177 0.6050 0.8670 0.052 Uiso 1 1 calc R U . . .
H11C H 0.7943 0.5303 0.8770 0.052 Uiso 1 1 calc R U . . .
C21 C 0.88285(16) 0.42605(14) 0.80926(10) 0.0244(3) Uani 1 1 d . . . . .
C31 C 0.98583(16) 0.43295(15) 0.77645(11) 0.0263(3) Uani 1 1 d . . . . .
C41 C 1.05048(15) 0.35146(14) 0.76347(10) 0.0225(3) Uani 1 1 d . . . . .
C51 C 1.17515(17) 0.38716(16) 0.74804(11) 0.0298(4) Uani 1 1 d . . . . .
H51A H 1.2122 0.3250 0.7433 0.045 Uiso 1 1 calc R U . . .
H51B H 1.2284 0.4602 0.7945 0.045 Uiso 1 1 calc R U . . .
H51C H 1.1654 0.3994 0.6964 0.045 Uiso 1 1 calc R U . . .
C61 C 1.0384(2) 0.54130(19) 0.76017(16) 0.0479(6) Uani 1 1 d . . . . .
H61A H 0.9740 0.5759 0.7507 0.072 Uiso 1 1 calc R U . . .
H61B H 1.0692 0.5189 0.7109 0.072 Uiso 1 1 calc R U . . .
H61C H 1.1060 0.5988 0.8084 0.072 Uiso 1 1 calc R U . . .
C12 C 0.72018(15) 0.33656(14) 0.85453(11) 0.0240(3) Uani 1 1 d . . . . .
C22 C 0.73769(16) 0.36086(14) 0.93948(11) 0.0275(4) Uani 1 1 d . . . . .
C32 C 0.63966(18) 0.37237(16) 0.97371(13) 0.0354(4) Uani 1 1 d . . . . .
H32 H 0.6507 0.3907 1.0314 0.042 Uiso 1 1 calc R U . . .
C42 C 0.52697(19) 0.35760(17) 0.92508(15) 0.0419(5) Uani 1 1 d . . . . .
H42 H 0.4619 0.3678 0.9496 0.050 Uiso 1 1 calc R U . . .
C52 C 0.50880(18) 0.32799(18) 0.84073(15) 0.0403(5) Uani 1 1 d . . . . .
H52 H 0.4300 0.3148 0.8074 0.048 Uiso 1 1 calc R U . . .
C62 C 0.60429(17) 0.31718(15) 0.80368(12) 0.0311(4) Uani 1 1 d . . . . .
C72 C 0.85936(18) 0.37663(18) 0.99328(11) 0.0350(4) Uani 1 1 d . . . . .
H72A H 0.8669 0.2995 0.9861 0.052 Uiso 1 1 calc R U . . .
H72B H 0.8649 0.4211 1.0516 0.052 Uiso 1 1 calc R U . . .
H72C H 0.9257 0.4195 0.9772 0.052 Uiso 1 1 calc R U . . .
C82 C 0.5843(2) 0.28804(19) 0.71237(13) 0.0407(5) Uani 1 1 d . . . . .
H82A H 0.6241 0.3584 0.7043 0.061 Uiso 1 1 calc R U . . .
H82B H 0.4960 0.2602 0.6852 0.061 Uiso 1 1 calc R U . . .
H82C H 0.6197 0.2265 0.6880 0.061 Uiso 1 1 calc R U . . .
C13 C 1.09005(15) 0.17844(14) 0.76628(10) 0.0229(3) Uani 1 1 d . . . . .
C23 C 1.17378(15) 0.20194(15) 0.84108(11) 0.0266(3) Uani 1 1 d . . . . .
C33 C 1.24642(17) 0.13041(17) 0.84128(13) 0.0343(4) Uani 1 1 d . . . . .
H33 H 1.3024 0.1447 0.8917 0.041 Uiso 1 1 calc R U . . .
C43 C 1.23782(18) 0.03868(17) 0.76870(15) 0.0401(5) Uani 1 1 d . . . . .
H43 H 1.2883 -0.0093 0.7693 0.048 Uiso 1 1 calc R U . . .
C53 C 1.15618(18) 0.01693(16) 0.69551(14) 0.0372(4) Uani 1 1 d . . . . .
H53 H 1.1523 -0.0453 0.6458 0.045 Uiso 1 1 calc R U . . .
C63 C 1.07868(16) 0.08457(15) 0.69266(11) 0.0283(4) Uani 1 1 d . . . . .
C73 C 1.18431(17) 0.30305(16) 0.91957(11) 0.0314(4) Uani 1 1 d . . . . .
H73A H 1.2141 0.3770 0.9133 0.047 Uiso 1 1 calc R U . . .
H73B H 1.2422 0.3032 0.9662 0.047 Uiso 1 1 calc R U . . .
H73C H 1.1036 0.2948 0.9303 0.047 Uiso 1 1 calc R U . . .
C83 C 0.9867(2) 0.05734(17) 0.61336(11) 0.0369(4) Uani 1 1 d . . . . .
H83A H 0.9038 0.0239 0.6168 0.055 Uiso 1 1 calc R U . . .
H83B H 1.0035 0.0007 0.5667 0.055 Uiso 1 1 calc R U . . .
H83C H 0.9926 0.1296 0.6047 0.055 Uiso 1 1 calc R U . . .
Fe2 Fe 0.73448(2) -0.06563(2) 0.75971(2) 0.01905(6) Uani 1 1 d . . . . .
N31 N 0.65183(12) -0.13343(12) 0.83086(8) 0.0212(3) Uani 1 1 d . . . . .
N41 N 0.70218(13) -0.22945(11) 0.67653(8) 0.0213(3) Uani 1 1 d . . . . .
C14 C 0.52252(19) -0.27337(17) 0.87279(13) 0.0362(4) Uani 1 1 d . . . . .
H14A H 0.5577 -0.2074 0.9273 0.054 Uiso 1 1 calc R U . . .
H14B H 0.5373 -0.3436 0.8766 0.054 Uiso 1 1 calc R U . . .
H14C H 0.4339 -0.2882 0.8549 0.054 Uiso 1 1 calc R U . . .
C24 C 0.58245(15) -0.24379(15) 0.81001(11) 0.0249(3) Uani 1 1 d . . . . .
C34 C 0.56220(16) -0.33599(15) 0.73251(11) 0.0274(4) Uani 1 1 d . . . . .
C44 C 0.62909(16) -0.32940(14) 0.67418(10) 0.0251(3) Uani 1 1 d . . . . .
C54 C 0.6204(2) -0.44474(16) 0.60671(12) 0.0390(5) Uani 1 1 d . . . . .
H54A H 0.5424 -0.4742 0.5637 0.058 Uiso 1 1 calc R U . . .
H54B H 0.6244 -0.5021 0.6309 0.058 Uiso 1 1 calc R U . . .
H54C H 0.6888 -0.4324 0.5819 0.058 Uiso 1 1 calc R U . . .
C64 C 0.46611(19) -0.45285(17) 0.71348(15) 0.0417(5) Uani 1 1 d . . . . .
H64A H 0.5034 -0.4978 0.7387 0.063 Uiso 1 1 calc R U . . .
H64B H 0.4353 -0.4976 0.6531 0.063 Uiso 1 1 calc R U . . .
H64C H 0.3979 -0.4381 0.7364 0.063 Uiso 1 1 calc R U . . .
C15 C 0.68946(15) -0.05078(15) 0.91541(10) 0.0234(3) Uani 1 1 d . . . . .
C25 C 0.78894(17) -0.05340(17) 0.97096(11) 0.0306(4) Uani 1 1 d . . . . .
C35 C 0.8321(2) 0.0327(2) 1.05136(12) 0.0416(5) Uani 1 1 d . . . . .
H35 H 0.8987 0.0315 1.0894 0.050 Uiso 1 1 calc R U . . .
C45 C 0.7798(2) 0.11976(19) 1.07682(13) 0.0461(5) Uani 1 1 d . . . . .
H45 H 0.8101 0.1780 1.1321 0.055 Uiso 1 1 calc R U . . .
C55 C 0.6833(2) 0.12238(18) 1.02194(13) 0.0409(5) Uani 1 1 d . . . . .
H55 H 0.6484 0.1833 1.0400 0.049 Uiso 1 1 calc R U . . .
C65 C 0.63577(17) 0.03740(16) 0.94033(11) 0.0287(4) Uani 1 1 d . . . . .
C75 C 0.84711(19) -0.1473(2) 0.94181(13) 0.0403(5) Uani 1 1 d . . . . .
H75A H 0.7870 -0.2243 0.9270 0.060 Uiso 1 1 calc R U . . .
H75B H 0.9179 -0.1336 0.9864 0.060 Uiso 1 1 calc R U . . .
H75C H 0.8743 -0.1454 0.8930 0.060 Uiso 1 1 calc R U . . .
C85 C 0.52931(18) 0.03989(17) 0.88164(13) 0.0358(4) Uani 1 1 d . . . . .
H85A H 0.5400 0.0140 0.8254 0.054 Uiso 1 1 calc R U . . .
H85B H 0.5255 0.1200 0.8995 0.054 Uiso 1 1 calc R U . . .
H85C H 0.4529 -0.0128 0.8817 0.054 Uiso 1 1 calc R U . . .
C16 C 0.76564(16) -0.23771(13) 0.61317(10) 0.0231(3) Uani 1 1 d . . . . .
C26 C 0.88643(17) -0.24109(14) 0.62927(11) 0.0263(3) Uani 1 1 d . . . . .
C36 C 0.94428(18) -0.25689(15) 0.56566(11) 0.0312(4) Uani 1 1 d . . . . .
H36 H 1.0248 -0.2624 0.5752 0.037 Uiso 1 1 calc R U . . .
C46 C 0.8863(2) -0.26463(16) 0.48921(12) 0.0365(4) Uani 1 1 d . . . . .
H46 H 0.9265 -0.2761 0.4462 0.044 Uiso 1 1 calc R U . . .
C56 C 0.7695(2) -0.25566(16) 0.47495(11) 0.0355(4) Uani 1 1 d . . . . .
H56 H 0.7315 -0.2581 0.4227 0.043 Uiso 1 1 calc R U . . .
C66 C 0.70635(17) -0.24301(15) 0.53611(10) 0.0280(4) Uani 1 1 d . . . . .
C76 C 0.95150(19) -0.22924(18) 0.71346(12) 0.0350(4) Uani 1 1 d . . . . .
H76A H 0.9683 -0.1492 0.7543 0.053 Uiso 1 1 calc R U . . .
H76B H 1.0291 -0.2455 0.7112 0.053 Uiso 1 1 calc R U . . .
H76C H 0.8995 -0.2853 0.7297 0.053 Uiso 1 1 calc R U . . .
C86 C 0.57757(18) -0.23789(17) 0.51923(11) 0.0358(4) Uani 1 1 d . . . . .
H86A H 0.5206 -0.3092 0.5175 0.054 Uiso 1 1 calc R U . . .
H86B H 0.5554 -0.2321 0.4657 0.054 Uiso 1 1 calc R U . . .
H86C H 0.5728 -0.1691 0.5635 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2786(2) -0.1935(3) 0.52652(16) 0.0517(6) Uani 1 1 d . . . . .
C20 C 0.3224(2) -0.1929(2) 0.60302(14) 0.0442(5) Uani 1 1 d . . . . .
H20 H 0.3760 -0.1219 0.6470 0.053 Uiso 1 1 calc R U . . .
C30 C 0.2896(3) -0.2943(3) 0.61699(19) 0.0590(7) Uani 1 1 d . . . . .
H30 H 0.3217 -0.2921 0.6703 0.071 Uiso 1 1 calc R U . . .
C40 C 0.2122(3) -0.3972(3) 0.5555(3) 0.0768(9) Uani 1 1 d . . . . .
H40 H 0.1903 -0.4661 0.5660 0.092 Uiso 1 1 calc R U . . .
C50 C 0.1673(3) -0.4009(3) 0.4803(3) 0.0824(11) Uani 1 1 d . . . . .
H50 H 0.1127 -0.4727 0.4377 0.099 Uiso 1 1 calc R U . . .
C60 C 0.1991(3) -0.3014(4) 0.46322(16) 0.0738(10) Uani 1 1 d . . . . .
H60 H 0.1675 -0.3059 0.4091 0.089 Uiso 1 1 calc R U . . .
C70 C 0.3160(3) -0.0833(4) 0.5119(3) 0.0939(13) Uani 1 1 d . . . . .
H70A H 0.2754 -0.0290 0.5404 0.141 Uiso 1 1 calc R U . . .
H70B H 0.2918 -0.1026 0.4521 0.141 Uiso 1 1 calc R U . . .
H70C H 0.4053 -0.0463 0.5336 0.141 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 Fe1 2.0423(14) . ?
N1 Fe2 2.0486(14) . ?
N1 H1A 0.86(3) . ?
N1 H1B 0.86(3) . ?
N2 Fe2 2.1076(15) . ?
N2 Fe1 2.1109(16) . ?
N2 H2A 0.715(14) . ?
N2 H2B 0.663(14) . ?
Fe1 N11 2.0082(13) . ?
Fe1 N21 2.0178(13) . ?
Fe1 Fe2 2.8832(4) . ?
N11 C21 1.340(2) . ?
N11 C12 1.433(2) . ?
N21 C41 1.334(2) . ?
N21 C13 1.434(2) . ?
C11 C21 1.521(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.417(2) . ?
C31 C41 1.409(2) . ?
C31 C61 1.523(2) . ?
C41 C51 1.516(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C12 C22 1.404(2) . ?
C12 C62 1.410(2) . ?
C22 C32 1.396(3) . ?
C22 C72 1.501(3) . ?
C32 C42 1.380(3) . ?
C32 H32 0.9500 . ?
C42 C52 1.382(3) . ?
C42 H42 0.9500 . ?
C52 C62 1.396(3) . ?
C52 H52 0.9500 . ?
C62 C82 1.502(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 C63 1.400(2) . ?
C13 C23 1.405(2) . ?
C23 C33 1.391(2) . ?
C23 C73 1.504(3) . ?
C33 C43 1.383(3) . ?
C33 H33 0.9500 . ?
C43 C53 1.377(3) . ?
C43 H43 0.9500 . ?
C53 C63 1.402(3) . ?
C53 H53 0.9500 . ?
C63 C83 1.499(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
Fe2 N41 2.0074(13) . ?
Fe2 N31 2.0145(13) . ?
N31 C24 1.334(2) . ?
N31 C15 1.427(2) . ?
N41 C44 1.340(2) . ?
N41 C16 1.437(2) . ?
C14 C24 1.520(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 C34 1.410(2) . ?
C34 C44 1.412(2) . ?
C34 C64 1.527(2) . ?
C44 C54 1.516(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C15 C65 1.398(2) . ?
C15 C25 1.411(2) . ?
C25 C35 1.387(3) . ?
C25 C75 1.503(3) . ?
C35 C45 1.376(3) . ?
C35 H35 0.9500 . ?
C45 C55 1.379(3) . ?
C45 H45 0.9500 . ?
C55 C65 1.398(3) . ?
C55 H55 0.9500 . ?
C65 C85 1.500(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C16 C66 1.403(2) . ?
C16 C26 1.405(3) . ?
C26 C36 1.393(2) . ?
C26 C76 1.504(3) . ?
C36 C46 1.376(3) . ?
C36 H36 0.9500 . ?
C46 C56 1.384(3) . ?
C46 H46 0.9500 . ?
C56 C66 1.399(3) . ?
C56 H56 0.9500 . ?
C66 C86 1.504(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C10 C20 1.372(3) . ?
C10 C60 1.415(4) . ?
C10 C70 1.501(4) . ?
C20 C30 1.385(4) . ?
C20 H20 0.9500 . ?
C30 C40 1.362(4) . ?
C30 H30 0.9500 . ?
C40 C50 1.337(5) . ?
C40 H40 0.9500 . ?
C50 C60 1.392(5) . ?
C50 H50 0.9500 . ?
C60 H60 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1 N1 Fe2 89.62(6) . . ?
Fe1 N1 H1A 118.8(16) . . ?
Fe2 N1 H1A 110.2(16) . . ?
Fe1 N1 H1B 111.6(17) . . ?
Fe2 N1 H1B 119.1(17) . . ?
H1A N1 H1B 107(2) . . ?
Fe2 N2 Fe1 86.23(6) . . ?
Fe2 N2 H2A 128.2(18) . . ?
Fe1 N2 H2A 120.1(18) . . ?
Fe2 N2 H2B 95(2) . . ?
Fe1 N2 H2B 102(2) . . ?
H2A N2 H2B 119(2) . . ?
N11 Fe1 N21 88.96(6) . . ?
N11 Fe1 N1 136.58(6) . . ?
N21 Fe1 N1 104.11(6) . . ?
N11 Fe1 N2 110.01(6) . . ?
N21 Fe1 N2 131.42(6) . . ?
N1 Fe1 N2 92.08(6) . . ?
N11 Fe1 Fe2 141.97(4) . . ?
N21 Fe1 Fe2 129.06(4) . . ?
N1 Fe1 Fe2 45.28(4) . . ?
N2 Fe1 Fe2 46.84(4) . . ?
C21 N11 C12 118.21(14) . . ?
C21 N11 Fe1 127.75(11) . . ?
C12 N11 Fe1 114.00(10) . . ?
C41 N21 C13 119.29(13) . . ?
C41 N21 Fe1 128.25(11) . . ?
C13 N21 Fe1 112.14(10) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 123.87(15) . . ?
N11 C21 C11 118.61(15) . . ?
C31 C21 C11 117.46(15) . . ?
C41 C31 C21 125.12(15) . . ?
C41 C31 C61 116.43(16) . . ?
C21 C31 C61 118.25(16) . . ?
N21 C41 C31 123.47(15) . . ?
N21 C41 C51 118.85(15) . . ?
C31 C41 C51 117.65(15) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C22 C12 C62 120.87(16) . . ?
C22 C12 N11 119.74(15) . . ?
C62 C12 N11 119.39(15) . . ?
C32 C22 C12 118.53(17) . . ?
C32 C22 C72 120.25(17) . . ?
C12 C22 C72 121.22(16) . . ?
C42 C32 C22 121.02(19) . . ?
C42 C32 H32 119.5 . . ?
C22 C32 H32 119.5 . . ?
C32 C42 C52 120.05(18) . . ?
C32 C42 H42 120.0 . . ?
C52 C42 H42 120.0 . . ?
C42 C52 C62 121.15(19) . . ?
C42 C52 H52 119.4 . . ?
C62 C52 H52 119.4 . . ?
C52 C62 C12 118.25(18) . . ?
C52 C62 C82 120.66(18) . . ?
C12 C62 C82 121.08(17) . . ?
C22 C72 H72A 109.5 . . ?
C22 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C22 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C82 H82A 109.5 . . ?
C62 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C62 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C63 C13 C23 121.09(16) . . ?
C63 C13 N21 119.60(15) . . ?
C23 C13 N21 119.18(14) . . ?
C33 C23 C13 118.99(17) . . ?
C33 C23 C73 120.76(17) . . ?
C13 C23 C73 120.25(16) . . ?
C43 C33 C23 120.56(19) . . ?
C43 C33 H33 119.7 . . ?
C23 C33 H33 119.7 . . ?
C53 C43 C33 120.02(18) . . ?
C53 C43 H43 120.0 . . ?
C33 C43 H43 120.0 . . ?
C43 C53 C63 121.49(18) . . ?
C43 C53 H53 119.3 . . ?
C63 C53 H53 119.3 . . ?
C13 C63 C53 117.81(18) . . ?
C13 C63 C83 121.08(16) . . ?
C53 C63 C83 121.12(17) . . ?
C23 C73 H73A 109.5 . . ?
C23 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C23 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C63 C83 H83A 109.5 . . ?
C63 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C63 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N41 Fe2 N31 89.10(6) . . ?
N41 Fe2 N1 135.50(6) . . ?
N31 Fe2 N1 104.53(6) . . ?
N41 Fe2 N2 111.26(6) . . ?
N31 Fe2 N2 130.15(6) . . ?
N1 Fe2 N2 92.00(6) . . ?
N41 Fe2 Fe1 139.74(4) . . ?
N31 Fe2 Fe1 131.16(4) . . ?
N1 Fe2 Fe1 45.10(4) . . ?
N2 Fe2 Fe1 46.93(4) . . ?
C24 N31 C15 120.10(14) . . ?
C24 N31 Fe2 128.19(11) . . ?
C15 N31 Fe2 111.21(10) . . ?
C44 N41 C16 117.79(13) . . ?
C44 N41 Fe2 127.26(11) . . ?
C16 N41 Fe2 114.95(10) . . ?
C24 C14 H14A 109.5 . . ?
C24 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C24 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N31 C24 C34 123.50(15) . . ?
N31 C24 C14 118.94(16) . . ?
C34 C24 C14 117.56(15) . . ?
C24 C34 C44 124.60(15) . . ?
C24 C34 C64 116.97(16) . . ?
C44 C34 C64 118.32(16) . . ?
N41 C44 C34 124.55(15) . . ?
N41 C44 C54 118.59(16) . . ?
C34 C44 C54 116.81(15) . . ?
C44 C54 H54A 109.5 . . ?
C44 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C44 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C34 C64 H64A 109.5 . . ?
C34 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C34 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C15 C25 120.87(16) . . ?
C65 C15 N31 120.19(15) . . ?
C25 C15 N31 118.69(15) . . ?
C35 C25 C15 118.79(18) . . ?
C35 C25 C75 121.47(18) . . ?
C15 C25 C75 119.74(17) . . ?
C45 C35 C25 121.0(2) . . ?
C45 C35 H35 119.5 . . ?
C25 C35 H35 119.5 . . ?
C35 C45 C55 119.92(19) . . ?
C35 C45 H45 120.0 . . ?
C55 C45 H45 120.0 . . ?
C45 C55 C65 121.5(2) . . ?
C45 C55 H55 119.2 . . ?
C65 C55 H55 119.2 . . ?
C15 C65 C55 117.96(18) . . ?
C15 C65 C85 121.01(16) . . ?
C55 C65 C85 121.03(18) . . ?
C25 C75 H75A 109.5 . . ?
C25 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C25 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C65 C85 H85A 109.5 . . ?
C65 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C65 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C66 C16 C26 120.89(16) . . ?
C66 C16 N41 119.83(15) . . ?
C26 C16 N41 119.28(15) . . ?
C36 C26 C16 118.84(16) . . ?
C36 C26 C76 120.64(17) . . ?
C16 C26 C76 120.51(16) . . ?
C46 C36 C26 120.84(18) . . ?
C46 C36 H36 119.6 . . ?
C26 C36 H36 119.6 . . ?
C36 C46 C56 120.04(17) . . ?
C36 C46 H46 120.0 . . ?
C56 C46 H46 120.0 . . ?
C46 C56 C66 121.21(18) . . ?
C46 C56 H56 119.4 . . ?
C66 C56 H56 119.4 . . ?
C56 C66 C16 118.07(17) . . ?
C56 C66 C86 121.02(17) . . ?
C16 C66 C86 120.89(16) . . ?
C26 C76 H76A 109.5 . . ?
C26 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C26 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C66 C86 H86A 109.5 . . ?
C66 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C66 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C20 C10 C60 117.3(3) . . ?
C20 C10 C70 120.3(3) . . ?
C60 C10 C70 122.3(3) . . ?
C10 C20 C30 120.8(3) . . ?
C10 C20 H20 119.6 . . ?
C30 C20 H20 119.6 . . ?
C40 C30 C20 121.1(3) . . ?
C40 C30 H30 119.5 . . ?
C20 C30 H30 119.5 . . ?
C50 C40 C30 119.7(3) . . ?
C50 C40 H40 120.2 . . ?
C30 C40 H40 120.2 . . ?
C40 C50 C60 121.1(3) . . ?
C40 C50 H50 119.4 . . ?
C60 C50 H50 119.4 . . ?
C50 C60 C10 119.9(3) . . ?
C50 C60 H60 120.0 . . ?
C10 C60 H60 120.0 . . ?
C10 C70 H70A 109.5 . . ?
C10 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C10 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N11 C21 C31 178.59(16) . . . . ?
Fe1 N11 C21 C31 -3.9(2) . . . . ?
C12 N11 C21 C11 1.3(2) . . . . ?
Fe1 N11 C21 C11 178.84(12) . . . . ?
N11 C21 C31 C41 -12.0(3) . . . . ?
C11 C21 C31 C41 165.36(17) . . . . ?
N11 C21 C31 C61 173.32(18) . . . . ?
C11 C21 C31 C61 -9.4(3) . . . . ?
C13 N21 C41 C31 -169.89(15) . . . . ?
Fe1 N21 C41 C31 3.2(2) . . . . ?
C13 N21 C41 C51 7.8(2) . . . . ?
Fe1 N21 C41 C51 -179.13(11) . . . . ?
C21 C31 C41 N21 12.3(3) . . . . ?
C61 C31 C41 N21 -172.92(17) . . . . ?
C21 C31 C41 C51 -165.44(16) . . . . ?
C61 C31 C41 C51 9.4(2) . . . . ?
C21 N11 C12 C22 -97.91(19) . . . . ?
Fe1 N11 C12 C22 84.21(16) . . . . ?
C21 N11 C12 C62 82.3(2) . . . . ?
Fe1 N11 C12 C62 -95.59(15) . . . . ?
C62 C12 C22 C32 -3.8(2) . . . . ?
N11 C12 C22 C32 176.44(15) . . . . ?
C62 C12 C22 C72 177.42(16) . . . . ?
N11 C12 C22 C72 -2.4(2) . . . . ?
C12 C22 C32 C42 1.5(3) . . . . ?
C72 C22 C32 C42 -179.68(18) . . . . ?
C22 C32 C42 C52 1.7(3) . . . . ?
C32 C42 C52 C62 -2.6(3) . . . . ?
C42 C52 C62 C12 0.4(3) . . . . ?
C42 C52 C62 C82 -178.40(18) . . . . ?
C22 C12 C62 C52 2.8(3) . . . . ?
N11 C12 C62 C52 -177.36(15) . . . . ?
C22 C12 C62 C82 -178.37(16) . . . . ?
N11 C12 C62 C82 1.4(2) . . . . ?
C41 N21 C13 C63 -101.31(18) . . . . ?
Fe1 N21 C13 C63 84.56(16) . . . . ?
C41 N21 C13 C23 82.76(19) . . . . ?
Fe1 N21 C13 C23 -91.37(15) . . . . ?
C63 C13 C23 C33 0.2(2) . . . . ?
N21 C13 C23 C33 176.05(15) . . . . ?
C63 C13 C23 C73 -179.82(16) . . . . ?
N21 C13 C23 C73 -4.0(2) . . . . ?
C13 C23 C33 C43 1.0(3) . . . . ?
C73 C23 C33 C43 -178.96(18) . . . . ?
C23 C33 C43 C53 -0.5(3) . . . . ?
C33 C43 C53 C63 -1.3(3) . . . . ?
C23 C13 C63 C53 -1.9(2) . . . . ?
N21 C13 C63 C53 -177.71(15) . . . . ?
C23 C13 C63 C83 178.17(16) . . . . ?
N21 C13 C63 C83 2.3(2) . . . . ?
C43 C53 C63 C13 2.4(3) . . . . ?
C43 C53 C63 C83 -177.61(18) . . . . ?
C15 N31 C24 C34 -166.62(16) . . . . ?
Fe2 N31 C24 C34 4.5(2) . . . . ?
C15 N31 C24 C14 12.7(2) . . . . ?
Fe2 N31 C24 C14 -176.14(12) . . . . ?
N31 C24 C34 C44 12.4(3) . . . . ?
C14 C24 C34 C44 -166.91(17) . . . . ?
N31 C24 C34 C64 -171.36(17) . . . . ?
C14 C24 C34 C64 9.3(2) . . . . ?
C16 N41 C44 C34 179.02(16) . . . . ?
Fe2 N41 C44 C34 -1.0(2) . . . . ?
C16 N41 C44 C54 1.6(2) . . . . ?
Fe2 N41 C44 C54 -178.43(13) . . . . ?
C24 C34 C44 N41 -14.3(3) . . . . ?
C64 C34 C44 N41 169.52(17) . . . . ?
C24 C34 C44 C54 163.12(18) . . . . ?
C64 C34 C44 C54 -13.1(3) . . . . ?
C24 N31 C15 C65 -106.56(18) . . . . ?
Fe2 N31 C15 C65 80.88(16) . . . . ?
C24 N31 C15 C25 79.2(2) . . . . ?
Fe2 N31 C15 C25 -93.38(15) . . . . ?
C65 C15 C25 C35 0.6(3) . . . . ?
N31 C15 C25 C35 174.84(16) . . . . ?
C65 C15 C25 C75 -178.35(16) . . . . ?
N31 C15 C25 C75 -4.1(2) . . . . ?
C15 C25 C35 C45 -0.4(3) . . . . ?
C75 C25 C35 C45 178.57(19) . . . . ?
C25 C35 C45 C55 -0.2(3) . . . . ?
C35 C45 C55 C65 0.6(3) . . . . ?
C25 C15 C65 C55 -0.3(2) . . . . ?
N31 C15 C65 C55 -174.39(15) . . . . ?
C25 C15 C65 C85 -179.49(16) . . . . ?
N31 C15 C65 C85 6.4(2) . . . . ?
C45 C55 C65 C15 -0.4(3) . . . . ?
C45 C55 C65 C85 178.87(18) . . . . ?
C44 N41 C16 C66 84.69(19) . . . . ?
Fe2 N41 C16 C66 -95.24(15) . . . . ?
C44 N41 C16 C26 -94.92(19) . . . . ?
Fe2 N41 C16 C26 85.14(16) . . . . ?
C66 C16 C26 C36 -3.8(2) . . . . ?
N41 C16 C26 C36 175.82(14) . . . . ?
C66 C16 C26 C76 176.90(16) . . . . ?
N41 C16 C26 C76 -3.5(2) . . . . ?
C16 C26 C36 C46 2.4(3) . . . . ?
C76 C26 C36 C46 -178.25(17) . . . . ?
C26 C36 C46 C56 0.6(3) . . . . ?
C36 C46 C56 C66 -2.4(3) . . . . ?
C46 C56 C66 C16 1.0(3) . . . . ?
C46 C56 C66 C86 -177.66(17) . . . . ?
C26 C16 C66 C56 2.1(2) . . . . ?
N41 C16 C66 C56 -177.53(15) . . . . ?
C26 C16 C66 C86 -179.24(16) . . . . ?
N41 C16 C66 C86 1.2(2) . . . . ?
C60 C10 C20 C30 0.1(3) . . . . ?
C70 C10 C20 C30 -179.3(2) . . . . ?
C10 C20 C30 C40 -0.6(4) . . . . ?
C20 C30 C40 C50 0.2(4) . . . . ?
C30 C40 C50 C60 0.6(5) . . . . ?
C40 C50 C60 C10 -1.2(4) . . . . ?
C20 C10 C60 C50 0.8(3) . . . . ?
C70 C10 C60 C50 -179.9(2) . . . . ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1450159'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_vrf_PLAT420_6                   
; 
PROBLEM: _B D-H Without Acceptor       O1     -  >H1     ... ? 
         _B D-H Without Acceptor       O2     -  >H2     ... ? 
RESPONSE: The bridging ligands are unambiguously hydroxide. The hydrogen 
atoms were found from the difference Fourier map, disordered over two 
positions at each oxygen atom (70:30). The positional and isotropic 
displacement parameters for those in the major occupancy sites were 
refined independently from those of the oxygen atoms. The minor occupancy 
hydrogen atom positions and their isotropic displacement parameters were 
refined relative to those of the oxygen atoms. 
;

_vrf_PLAT302_6                   
; 
PROBLEM: _G Note: Anion/Solvent Disorder ................... 100 Perc. 
RESPONSE: The co-crystallized diethyl ether solvent molecule is modeled 
as disordered over two general positions (77:23). 
;

_vrf_PLAT860_6                   
; 
PROBLEM: _G Note: Number of Least-Squares Restraints ....... 19 
RESPONSE: Corresponding bond lengths and angles in the two orientations 
of the diethyl ether disorder were restrained to be similar. Anisotropic 
displacement parameters for pairs of spatially close atoms were constrained 
to be equivalent. 
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            holkg01
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H56 Fe2 N4 O2, C4 H10 O'
_chemical_formula_sum            'C48 H66 Fe2 N4 O3'
_chemical_formula_weight         858.75

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   12.7872(8)
_cell_length_b                   12.8768(8)
_cell_length_c                   14.4731(9)
_cell_angle_alpha                77.782(1)
_cell_angle_beta                 84.648(1)
_cell_angle_gamma                82.055(1)
_cell_volume                     2301.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    4060
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.16

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8551
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.0(5)
_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 SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46337
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         28.28
_reflns_number_total             11415
_reflns_number_gt                6795
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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 bridging ligands are unambiguously hydroxide. The hydrogen atoms were 
 found from the difference Fourier map, disordered over two positions at 
 each oxygen atom (70:30). The positional and isotropic displacement 
 parameters for those in the major occupancy sites were refined 
 independently from those of the oxygen atoms. The minor occupancy hydrogen 
 atom positions and their isotropic displacement parameters were refined 
 relative to those of the oxygen atoms. 
  
 The co-crystallized diethyl ether solvent molecule is modeled as 
 disordered over two general positions (77:23). Corresponding bond lengths 
 and angles in the two orientations of the diethyl ether disorder were 
 restrained to be similar. Anisotropic displacement parameters for pairs 
 of spatially close atoms were constrained to be equivalent. 
;

_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)+(0.0479P)²+0.4219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11415
_refine_ls_number_parameters     553
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.010
_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 0.74899(3) 0.33609(3) 0.32976(3) 0.02285(11) Uani 1 1 d . . .
Fe2 Fe 0.97331(3) 0.26966(3) 0.27296(3) 0.02310(11) Uani 1 1 d . . .
O1 O 0.83714(17) 0.31969(19) 0.20973(17) 0.0394(6) Uani 1 1 d . . .
H1 H 0.829(3) 0.374(4) 0.145(3) 0.045(16) Uiso 0.70(5) 1 d P A 1
H1' H 0.8037 0.2830 0.1725 0.067 Uiso 0.30(5) 1 d PR A 5
O2 O 0.88592(16) 0.28561(19) 0.39322(16) 0.0323(5) Uani 1 1 d . . .
H2 H 0.885(3) 0.225(4) 0.449(3) 0.028(14) Uiso 0.70(5) 1 d P A 1
H2' H 0.8961 0.3277 0.4323 0.043 Uiso 0.30(5) 1 d PR A 5
N11 N 0.63566(17) 0.26544(18) 0.41418(17) 0.0229(5) Uani 1 1 d . . .
N21 N 0.64310(17) 0.46469(18) 0.29185(17) 0.0211(5) Uani 1 1 d . . .
C11 C 0.4658(2) 0.2334(2) 0.5006(2) 0.0319(7) Uani 1 1 d . . .
H11A H 0.4873 0.1597 0.4921 0.048 Uiso 1 1 calc R . .
H11B H 0.3924 0.2556 0.4839 0.048 Uiso 1 1 calc R . .
H11C H 0.4716 0.2370 0.5668 0.048 Uiso 1 1 calc R . .
C21 C 0.5374(2) 0.3073(2) 0.4369(2) 0.0235(6) Uani 1 1 d . . .
C31 C 0.4967(2) 0.4144(2) 0.4037(2) 0.0221(6) Uani 1 1 d . . .
C41 C 0.5451(2) 0.4853(2) 0.3303(2) 0.0230(6) Uani 1 1 d . . .
C51 C 0.4833(2) 0.5923(2) 0.2937(2) 0.0359(8) Uani 1 1 d . . .
H51A H 0.5166 0.6254 0.2328 0.054 Uiso 1 1 calc R . .
H51B H 0.4827 0.6388 0.3393 0.054 Uiso 1 1 calc R . .
H51C H 0.4105 0.5822 0.2851 0.054 Uiso 1 1 calc R . .
C61 C 0.3908(2) 0.4569(2) 0.4482(2) 0.0283(7) Uani 1 1 d . . .
H61A H 0.3924 0.5312 0.4536 0.042 Uiso 1 1 calc R . .
H61B H 0.3779 0.4130 0.5114 0.042 Uiso 1 1 calc R . .
H61C H 0.3339 0.4537 0.4083 0.042 Uiso 1 1 calc R . .
C12 C 0.6687(2) 0.1548(2) 0.4514(2) 0.0242(6) Uani 1 1 d . . .
C22 C 0.7084(2) 0.1248(2) 0.5415(2) 0.0282(7) Uani 1 1 d . . .
C32 C 0.7387(2) 0.0161(2) 0.5756(2) 0.0355(8) Uani 1 1 d . . .
H32A H 0.7651 -0.0065 0.6368 0.043 Uiso 1 1 calc R . .
C42 C 0.7311(3) -0.0587(3) 0.5225(3) 0.0421(9) Uani 1 1 d . . .
H42A H 0.7516 -0.1324 0.5474 0.050 Uiso 1 1 calc R . .
C52 C 0.6940(3) -0.0278(3) 0.4335(3) 0.0382(8) Uani 1 1 d . . .
H52A H 0.6892 -0.0802 0.3972 0.046 Uiso 1 1 calc R . .
C62 C 0.6634(2) 0.0792(2) 0.3961(2) 0.0303(7) Uani 1 1 d . . .
C72 C 0.7154(3) 0.2048(3) 0.6014(2) 0.0350(8) Uani 1 1 d . . .
H72A H 0.7708 0.1771 0.6459 0.053 Uiso 1 1 calc R . .
H72B H 0.6474 0.2175 0.6369 0.053 Uiso 1 1 calc R . .
H72C H 0.7328 0.2721 0.5607 0.053 Uiso 1 1 calc R . .
C82 C 0.6237(3) 0.1136(3) 0.2983(3) 0.0457(9) Uani 1 1 d . . .
H82A H 0.6750 0.1541 0.2562 0.069 Uiso 1 1 calc R . .
H82B H 0.5557 0.1589 0.3010 0.069 Uiso 1 1 calc R . .
H82C H 0.6144 0.0502 0.2740 0.069 Uiso 1 1 calc R . .
C13 C 0.6777(2) 0.5327(2) 0.2067(2) 0.0232(6) Uani 1 1 d . . .
C23 C 0.6481(2) 0.5186(3) 0.1198(2) 0.0323(7) Uani 1 1 d . . .
C33 C 0.6889(3) 0.5780(3) 0.0372(2) 0.0406(8) Uani 1 1 d . . .
H33A H 0.6689 0.5689 -0.0219 0.049 Uiso 1 1 calc R . .
C43 C 0.7583(3) 0.6504(3) 0.0388(2) 0.0383(8) Uani 1 1 d . . .
H43A H 0.7860 0.6907 -0.0188 0.046 Uiso 1 1 calc R . .
C53 C 0.7873(3) 0.6640(2) 0.1240(2) 0.0332(7) Uani 1 1 d . . .
H53A H 0.8349 0.7143 0.1246 0.040 Uiso 1 1 calc R . .
C63 C 0.7483(2) 0.6056(2) 0.2097(2) 0.0267(7) Uani 1 1 d . . .
C73 C 0.5728(3) 0.4386(3) 0.1189(2) 0.0455(9) Uani 1 1 d . . .
H73A H 0.5684 0.4302 0.0537 0.068 Uiso 1 1 calc R . .
H73B H 0.5025 0.4640 0.1445 0.068 Uiso 1 1 calc R . .
H73C H 0.5986 0.3694 0.1578 0.068 Uiso 1 1 calc R . .
C83 C 0.7785(3) 0.6213(3) 0.3025(2) 0.0378(8) Uani 1 1 d . . .
H83A H 0.7145 0.6414 0.3408 0.057 Uiso 1 1 calc R . .
H83B H 0.8243 0.6783 0.2915 0.057 Uiso 1 1 calc R . .
H83C H 0.8164 0.5546 0.3360 0.057 Uiso 1 1 calc R . .
N14 N 1.10762(17) 0.33511(18) 0.26388(16) 0.0219(5) Uani 1 1 d . . .
N24 N 1.05095(17) 0.14546(18) 0.22243(17) 0.0220(5) Uani 1 1 d . . .
C14 C 1.2959(2) 0.3572(3) 0.2395(2) 0.0296(7) Uani 1 1 d . . .
H14A H 1.2678 0.4317 0.2411 0.044 Uiso 1 1 calc R . .
H14B H 1.3421 0.3550 0.1818 0.044 Uiso 1 1 calc R . .
H14C H 1.3364 0.3267 0.2952 0.044 Uiso 1 1 calc R . .
C24 C 1.2052(2) 0.2931(2) 0.23993(19) 0.0211(6) Uani 1 1 d . . .
C34 C 1.2288(2) 0.1928(2) 0.2132(2) 0.0234(6) Uani 1 1 d . . .
C44 C 1.1545(2) 0.1264(2) 0.2007(2) 0.0239(6) Uani 1 1 d . . .
C54 C 1.1954(2) 0.0283(2) 0.1597(2) 0.0314(7) Uani 1 1 d . . .
H54A H 1.1357 -0.0078 0.1505 0.047 Uiso 1 1 calc R . .
H54B H 1.2426 -0.0208 0.2034 0.047 Uiso 1 1 calc R . .
H54C H 1.2344 0.0501 0.0986 0.047 Uiso 1 1 calc R . .
C64 C 1.3457(2) 0.1536(3) 0.1932(3) 0.0378(8) Uani 1 1 d . . .
H64A H 1.3554 0.0753 0.2027 0.057 Uiso 1 1 calc R . .
H64B H 1.3885 0.1761 0.2365 0.057 Uiso 1 1 calc R . .
H64C H 1.3680 0.1843 0.1276 0.057 Uiso 1 1 calc R . .
C15 C 1.0923(2) 0.4395(2) 0.2867(2) 0.0243(6) Uani 1 1 d . . .
C25 C 1.1021(2) 0.4491(2) 0.3797(2) 0.0252(6) Uani 1 1 d . . .
C35 C 1.0891(2) 0.5517(3) 0.3999(2) 0.0322(7) Uani 1 1 d . . .
H35A H 1.0966 0.5599 0.4626 0.039 Uiso 1 1 calc R . .
C45 C 1.0656(2) 0.6411(3) 0.3304(3) 0.0353(8) Uani 1 1 d . . .
H45A H 1.0573 0.7104 0.3451 0.042 Uiso 1 1 calc R . .
C55 C 1.0542(2) 0.6298(3) 0.2400(3) 0.0368(8) Uani 1 1 d . . .
H55A H 1.0380 0.6919 0.1925 0.044 Uiso 1 1 calc R . .
C65 C 1.0660(2) 0.5288(2) 0.2160(2) 0.0289(7) Uani 1 1 d . . .
C75 C 1.1292(2) 0.3528(2) 0.4549(2) 0.0290(7) Uani 1 1 d . . .
H75A H 1.0784 0.3016 0.4575 0.043 Uiso 1 1 calc R . .
H75B H 1.1262 0.3742 0.5163 0.043 Uiso 1 1 calc R . .
H75C H 1.2007 0.3193 0.4404 0.043 Uiso 1 1 calc R . .
C85 C 1.0553(3) 0.5176(3) 0.1166(2) 0.0375(8) Uani 1 1 d . . .
H85A H 1.0049 0.4667 0.1168 0.056 Uiso 1 1 calc R . .
H85B H 1.1244 0.4912 0.0892 0.056 Uiso 1 1 calc R . .
H85C H 1.0297 0.5874 0.0786 0.056 Uiso 1 1 calc R . .
C16 C 0.9813(2) 0.0771(2) 0.2009(2) 0.0256(7) Uani 1 1 d . . .
C26 C 0.9464(2) 0.0961(2) 0.1095(2) 0.0321(7) Uani 1 1 d . . .
C36 C 0.8779(3) 0.0307(3) 0.0888(3) 0.0459(10) Uani 1 1 d . . .
H36A H 0.8534 0.0432 0.0270 0.055 Uiso 1 1 calc R . .
C46 C 0.8449(3) -0.0525(3) 0.1574(3) 0.0527(11) Uani 1 1 d . . .
H46A H 0.7987 -0.0974 0.1424 0.063 Uiso 1 1 calc R . .
C56 C 0.8792(3) -0.0704(3) 0.2476(3) 0.0463(10) Uani 1 1 d . . .
H56A H 0.8566 -0.1282 0.2943 0.056 Uiso 1 1 calc R . .
C66 C 0.9464(2) -0.0052(2) 0.2716(2) 0.0321(7) Uani 1 1 d . . .
C76 C 0.9838(3) 0.1847(3) 0.0343(2) 0.0418(9) Uani 1 1 d . . .
H76A H 0.9680 0.2525 0.0562 0.063 Uiso 1 1 calc R . .
H76B H 0.9477 0.1897 -0.0236 0.063 Uiso 1 1 calc R . .
H76C H 1.0604 0.1697 0.0210 0.063 Uiso 1 1 calc R . .
C86 C 0.9821(3) -0.0243(3) 0.3703(2) 0.0447(9) Uani 1 1 d . . .
H86A H 0.9586 0.0392 0.3976 0.067 Uiso 1 1 calc R . .
H86B H 1.0595 -0.0385 0.3685 0.067 Uiso 1 1 calc R . .
H86C H 0.9515 -0.0861 0.4094 0.067 Uiso 1 1 calc R . .
C17 C 0.5428(6) 0.8825(8) 0.1873(6) 0.079(3) Uani 0.770(5) 1 d PD B 1
H17A H 0.6032 0.9240 0.1747 0.118 Uiso 0.770(5) 1 calc PR B 1
H17B H 0.5636 0.8126 0.2274 0.118 Uiso 0.770(5) 1 calc PR B 1
H17C H 0.4842 0.9212 0.2198 0.118 Uiso 0.770(5) 1 calc PR B 1
C27 C 0.5082(7) 0.8670(8) 0.0953(8) 0.116(3) Uani 0.770(5) 1 d PD B 1
H27A H 0.4893 0.9368 0.0526 0.139 Uiso 0.770(5) 1 calc PR B 1
H27B H 0.5649 0.8245 0.0629 0.139 Uiso 0.770(5) 1 calc PR B 1
O17 O 0.4169(3) 0.8101(4) 0.1224(4) 0.0894(16) Uani 0.770(5) 1 d PD B 1
C37 C 0.3765(10) 0.7787(11) 0.0459(9) 0.128(5) Uani 0.770(5) 1 d PD B 1
H37A H 0.4345 0.7367 0.0144 0.153 Uiso 0.770(5) 1 calc PR B 1
H37B H 0.3530 0.8437 -0.0010 0.153 Uiso 0.770(5) 1 calc PR B 1
C47 C 0.2870(8) 0.7140(15) 0.0731(14) 0.126(4) Uani 0.770(5) 1 d PD B 1
H47A H 0.2630 0.6967 0.0164 0.189 Uiso 0.770(5) 1 calc PR B 1
H47B H 0.2286 0.7549 0.1038 0.189 Uiso 0.770(5) 1 calc PR B 1
H47C H 0.3102 0.6476 0.1173 0.189 Uiso 0.770(5) 1 calc PR B 1
C17' C 0.560(2) 0.899(3) 0.147(3) 0.079(3) Uani 0.230(5) 1 d PD B 5
H17D H 0.5460 0.9291 0.2046 0.118 Uiso 0.230(5) 1 calc PR B 5
H17E H 0.5900 0.9515 0.0960 0.118 Uiso 0.230(5) 1 calc PR B 5
H17F H 0.6105 0.8339 0.1598 0.118 Uiso 0.230(5) 1 calc PR B 5
C27' C 0.460(2) 0.873(3) 0.119(3) 0.116(3) Uani 0.230(5) 1 d PD B 5
H27C H 0.4218 0.8344 0.1758 0.139 Uiso 0.230(5) 1 calc PR B 5
H27D H 0.4155 0.9401 0.0941 0.139 Uiso 0.230(5) 1 calc PR B 5
O17' O 0.4787(11) 0.8080(12) 0.0488(13) 0.0894(16) Uani 0.230(5) 1 d PD B 5
C37' C 0.386(3) 0.803(4) 0.002(3) 0.128(5) Uani 0.230(5) 1 d PD B 5
H37C H 0.4075 0.7823 -0.0596 0.153 Uiso 0.230(5) 1 calc PR B 5
H37D H 0.3448 0.8752 -0.0107 0.153 Uiso 0.230(5) 1 calc PR B 5
C47' C 0.318(4) 0.726(6) 0.059(5) 0.126(4) Uani 0.230(5) 1 d PD B 5
H47D H 0.2659 0.7117 0.0198 0.189 Uiso 0.230(5) 1 calc PR B 5
H47E H 0.2817 0.7558 0.1123 0.189 Uiso 0.230(5) 1 calc PR B 5
H47F H 0.3622 0.6590 0.0842 0.189 Uiso 0.230(5) 1 calc PR B 5


_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 N11 1.996(2) . ?
Fe1 N21 2.003(2) . ?
Fe1 O1 2.014(2) . ?
Fe1 O2 2.016(2) . ?
Fe1 Fe2 2.9690(6) . ?
Fe2 N14 1.997(2) . ?
Fe2 N24 2.000(2) . ?
Fe2 O1 2.005(2) . ?
Fe2 O2 2.011(2) . ?
O1 H1 1.04(5) . ?
O1 H1' 0.9502 . ?
O2 H2 0.99(4) . ?
O2 H2' 0.8912 . ?
N11 C21 1.337(4) . ?
N11 C12 1.432(3) . ?
N21 C41 1.339(3) . ?
N21 C13 1.425(4) . ?
C11 C21 1.518(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.405(4) . ?
C31 C41 1.402(4) . ?
C31 C61 1.526(4) . ?
C41 C51 1.507(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C12 C62 1.396(4) . ?
C12 C22 1.401(4) . ?
C22 C32 1.394(4) . ?
C22 C72 1.496(4) . ?
C32 C42 1.372(5) . ?
C32 H32A 0.9500 . ?
C42 C52 1.375(5) . ?
C42 H42A 0.9500 . ?
C52 C62 1.385(4) . ?
C52 H52A 0.9500 . ?
C62 C82 1.505(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 C63 1.398(4) . ?
C13 C23 1.401(4) . ?
C23 C33 1.376(4) . ?
C23 C73 1.507(4) . ?
C33 C43 1.379(5) . ?
C33 H33A 0.9500 . ?
C43 C53 1.372(5) . ?
C43 H43A 0.9500 . ?
C53 C63 1.396(4) . ?
C53 H53A 0.9500 . ?
C63 C83 1.492(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N14 C24 1.335(3) . ?
N14 C15 1.435(4) . ?
N24 C44 1.333(3) . ?
N24 C16 1.433(3) . ?
C14 C24 1.512(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 C34 1.411(4) . ?
C34 C44 1.410(4) . ?
C34 C64 1.532(4) . ?
C44 C54 1.517(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C15 C65 1.393(4) . ?
C15 C25 1.395(4) . ?
C25 C35 1.397(4) . ?
C25 C75 1.491(4) . ?
C35 C45 1.378(5) . ?
C35 H35A 0.9500 . ?
C45 C55 1.369(5) . ?
C45 H45A 0.9500 . ?
C55 C65 1.402(4) . ?
C55 H55A 0.9500 . ?
C65 C85 1.497(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C16 C26 1.396(4) . ?
C16 C66 1.398(4) . ?
C26 C36 1.389(4) . ?
C26 C76 1.498(5) . ?
C36 C46 1.380(5) . ?
C36 H36A 0.9500 . ?
C46 C56 1.380(6) . ?
C46 H46A 0.9500 . ?
C56 C66 1.394(5) . ?
C56 H56A 0.9500 . ?
C66 C86 1.501(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C17 C27 1.502(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C27 O17 1.443(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O17 C37 1.418(10) . ?
C37 C47 1.483(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C17' C27' 1.474(16) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C27' O17' 1.433(16) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
O17' C37' 1.433(16) . ?
C37' C47' 1.478(17) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Fe1 N21 88.89(9) . . ?
N11 Fe1 O1 138.69(10) . . ?
N21 Fe1 O1 105.06(10) . . ?
N11 Fe1 O2 107.10(9) . . ?
N21 Fe1 O2 143.30(10) . . ?
O1 Fe1 O2 84.72(9) . . ?
N11 Fe1 Fe2 135.09(7) . . ?
N21 Fe1 Fe2 135.82(7) . . ?
O1 Fe1 Fe2 42.27(7) . . ?
O2 Fe1 Fe2 42.44(6) . . ?
N14 Fe2 N24 90.37(9) . . ?
N14 Fe2 O1 132.07(10) . . ?
N24 Fe2 O1 110.01(10) . . ?
N14 Fe2 O2 111.30(9) . . ?
N24 Fe2 O2 134.50(10) . . ?
O1 Fe2 O2 85.07(9) . . ?
N14 Fe2 Fe1 134.49(7) . . ?
N24 Fe2 Fe1 135.09(7) . . ?
O1 Fe2 Fe1 42.50(7) . . ?
O2 Fe2 Fe1 42.57(6) . . ?
Fe2 O1 Fe1 95.22(10) . . ?
Fe2 O1 H1 125(2) . . ?
Fe1 O1 H1 124(2) . . ?
Fe2 O1 H1' 127.2 . . ?
Fe1 O1 H1' 111.6 . . ?
H1 O1 H1' 75.8 . . ?
Fe2 O2 Fe1 94.99(9) . . ?
Fe2 O2 H2 121(2) . . ?
Fe1 O2 H2 117(2) . . ?
Fe2 O2 H2' 126.1 . . ?
Fe1 O2 H2' 111.1 . . ?
H2 O2 H2' 88.1 . . ?
C21 N11 C12 119.1(2) . . ?
C21 N11 Fe1 128.8(2) . . ?
C12 N11 Fe1 112.17(17) . . ?
C41 N21 C13 119.6(2) . . ?
C41 N21 Fe1 128.05(19) . . ?
C13 N21 Fe1 111.88(17) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 123.7(3) . . ?
N11 C21 C11 117.6(3) . . ?
C31 C21 C11 118.7(2) . . ?
C41 C31 C21 124.6(3) . . ?
C41 C31 C61 117.1(3) . . ?
C21 C31 C61 118.2(3) . . ?
N21 C41 C31 124.3(3) . . ?
N21 C41 C51 117.9(3) . . ?
C31 C41 C51 117.8(3) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C12 C22 121.3(3) . . ?
C62 C12 N11 119.3(3) . . ?
C22 C12 N11 119.4(3) . . ?
C32 C22 C12 117.6(3) . . ?
C32 C22 C72 120.3(3) . . ?
C12 C22 C72 122.0(3) . . ?
C42 C32 C22 121.3(3) . . ?
C42 C32 H32A 119.4 . . ?
C22 C32 H32A 119.4 . . ?
C32 C42 C52 120.4(3) . . ?
C32 C42 H42A 119.8 . . ?
C52 C42 H42A 119.8 . . ?
C42 C52 C62 120.6(3) . . ?
C42 C52 H52A 119.7 . . ?
C62 C52 H52A 119.7 . . ?
C52 C62 C12 118.7(3) . . ?
C52 C62 C82 120.8(3) . . ?
C12 C62 C82 120.5(3) . . ?
C22 C72 H72A 109.5 . . ?
C22 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C22 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C82 H82A 109.5 . . ?
C62 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C62 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C63 C13 C23 120.6(3) . . ?
C63 C13 N21 120.0(3) . . ?
C23 C13 N21 119.1(3) . . ?
C33 C23 C13 119.1(3) . . ?
C33 C23 C73 121.5(3) . . ?
C13 C23 C73 119.4(3) . . ?
C23 C33 C43 121.1(3) . . ?
C23 C33 H33A 119.5 . . ?
C43 C33 H33A 119.5 . . ?
C53 C43 C33 119.7(3) . . ?
C53 C43 H43A 120.1 . . ?
C33 C43 H43A 120.1 . . ?
C43 C53 C63 121.4(3) . . ?
C43 C53 H53A 119.3 . . ?
C63 C53 H53A 119.3 . . ?
C53 C63 C13 118.1(3) . . ?
C53 C63 C83 121.5(3) . . ?
C13 C63 C83 120.4(3) . . ?
C23 C73 H73A 109.5 . . ?
C23 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C23 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C63 C83 H83A 109.5 . . ?
C63 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C63 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C24 N14 C15 119.1(2) . . ?
C24 N14 Fe2 127.75(19) . . ?
C15 N14 Fe2 113.13(17) . . ?
C44 N24 C16 119.3(2) . . ?
C44 N24 Fe2 127.81(19) . . ?
C16 N24 Fe2 112.62(17) . . ?
C24 C14 H14A 109.5 . . ?
C24 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C24 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N14 C24 C34 123.8(2) . . ?
N14 C24 C14 118.4(2) . . ?
C34 C24 C14 117.8(2) . . ?
C44 C34 C24 126.0(3) . . ?
C44 C34 C64 116.9(3) . . ?
C24 C34 C64 117.1(3) . . ?
N24 C44 C34 123.8(3) . . ?
N24 C44 C54 118.5(3) . . ?
C34 C44 C54 117.7(3) . . ?
C44 C54 H54A 109.5 . . ?
C44 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C44 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C34 C64 H64A 109.5 . . ?
C34 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C34 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C15 C25 121.5(3) . . ?
C65 C15 N14 119.3(3) . . ?
C25 C15 N14 119.2(3) . . ?
C15 C25 C35 118.3(3) . . ?
C15 C25 C75 121.0(3) . . ?
C35 C25 C75 120.7(3) . . ?
C45 C35 C25 121.0(3) . . ?
C45 C35 H35A 119.5 . . ?
C25 C35 H35A 119.5 . . ?
C55 C45 C35 119.8(3) . . ?
C55 C45 H45A 120.1 . . ?
C35 C45 H45A 120.1 . . ?
C45 C55 C65 121.5(3) . . ?
C45 C55 H55A 119.3 . . ?
C65 C55 H55A 119.3 . . ?
C15 C65 C55 117.9(3) . . ?
C15 C65 C85 121.1(3) . . ?
C55 C65 C85 121.0(3) . . ?
C25 C75 H75A 109.5 . . ?
C25 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C25 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C65 C85 H85A 109.5 . . ?
C65 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C65 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C26 C16 C66 120.9(3) . . ?
C26 C16 N24 119.0(3) . . ?
C66 C16 N24 120.0(3) . . ?
C36 C26 C16 119.1(3) . . ?
C36 C26 C76 120.3(3) . . ?
C16 C26 C76 120.6(3) . . ?
C46 C36 C26 120.6(4) . . ?
C46 C36 H36A 119.7 . . ?
C26 C36 H36A 119.7 . . ?
C56 C46 C36 120.0(3) . . ?
C56 C46 H46A 120.0 . . ?
C36 C46 H46A 120.0 . . ?
C46 C56 C66 121.1(3) . . ?
C46 C56 H56A 119.4 . . ?
C66 C56 H56A 119.4 . . ?
C56 C66 C16 118.3(3) . . ?
C56 C66 C86 120.8(3) . . ?
C16 C66 C86 120.9(3) . . ?
C26 C76 H76A 109.5 . . ?
C26 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C26 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C66 C86 H86A 109.5 . . ?
C66 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C66 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C27 C17 H17A 109.5 . . ?
C27 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C27 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O17 C27 C17 104.3(7) . . ?
O17 C27 H27A 110.9 . . ?
C17 C27 H27A 110.9 . . ?
O17 C27 H27B 110.9 . . ?
C17 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C37 O17 C27 113.7(8) . . ?
O17 C37 C47 114.6(10) . . ?
O17 C37 H37A 108.6 . . ?
C47 C37 H37A 108.6 . . ?
O17 C37 H37B 108.6 . . ?
C47 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C47 H47A 109.5 . . ?
C37 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C37 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C27' C17' H17D 109.5 . . ?
C27' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C27' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
O17' C27' C17' 112.0(19) . . ?
O17' C27' H27C 109.2 . . ?
C17' C27' H27C 109.2 . . ?
O17' C27' H27D 109.2 . . ?
C17' C27' H27D 109.2 . . ?
H27C C27' H27D 107.9 . . ?
C27' O17' C37' 114(3) . . ?
O17' C37' C47' 112(2) . . ?
O17' C37' H37C 109.2 . . ?
C47' C37' H37C 109.2 . . ?
O17' C37' H37D 109.2 . . ?
C47' C37' H37D 109.2 . . ?
H37C C37' H37D 107.9 . . ?
C37' C47' H47D 109.5 . . ?
C37' C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C37' C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11 Fe1 Fe2 N14 -132.87(14) . . . . ?
N21 Fe1 Fe2 N14 53.87(14) . . . . ?
O1 Fe1 Fe2 N14 108.56(14) . . . . ?
O2 Fe1 Fe2 N14 -71.54(14) . . . . ?
N11 Fe1 Fe2 N24 50.73(14) . . . . ?
N21 Fe1 Fe2 N24 -122.53(14) . . . . ?
O1 Fe1 Fe2 N24 -67.84(15) . . . . ?
O2 Fe1 Fe2 N24 112.06(14) . . . . ?
N11 Fe1 Fe2 O1 118.57(15) . . . . ?
N21 Fe1 Fe2 O1 -54.69(14) . . . . ?
O2 Fe1 Fe2 O1 179.90(14) . . . . ?
N11 Fe1 Fe2 O2 -61.33(14) . . . . ?
N21 Fe1 Fe2 O2 125.41(14) . . . . ?
O1 Fe1 Fe2 O2 -179.90(14) . . . . ?
N14 Fe2 O1 Fe1 -114.35(12) . . . . ?
N24 Fe2 O1 Fe1 135.90(10) . . . . ?
O2 Fe2 O1 Fe1 0.07(10) . . . . ?
N11 Fe1 O1 Fe2 -110.08(13) . . . . ?
N21 Fe1 O1 Fe2 143.92(9) . . . . ?
O2 Fe1 O1 Fe2 -0.07(10) . . . . ?
N14 Fe2 O2 Fe1 133.42(9) . . . . ?
N24 Fe2 O2 Fe1 -113.45(12) . . . . ?
O1 Fe2 O2 Fe1 -0.07(10) . . . . ?
N11 Fe1 O2 Fe2 139.60(9) . . . . ?
N21 Fe1 O2 Fe2 -108.14(15) . . . . ?
O1 Fe1 O2 Fe2 0.07(10) . . . . ?
N21 Fe1 N11 C21 -8.0(2) . . . . ?
O1 Fe1 N11 C21 -119.8(2) . . . . ?
O2 Fe1 N11 C21 138.4(2) . . . . ?
Fe2 Fe1 N11 C21 176.72(19) . . . . ?
N21 Fe1 N11 C12 170.7(2) . . . . ?
O1 Fe1 N11 C12 58.9(2) . . . . ?
O2 Fe1 N11 C12 -42.9(2) . . . . ?
Fe2 Fe1 N11 C12 -4.6(2) . . . . ?
N11 Fe1 N21 C41 10.0(2) . . . . ?
O1 Fe1 N21 C41 150.7(2) . . . . ?
O2 Fe1 N21 C41 -107.7(3) . . . . ?
Fe2 Fe1 N21 C41 -174.71(19) . . . . ?
N11 Fe1 N21 C13 -162.41(19) . . . . ?
O1 Fe1 N21 C13 -21.8(2) . . . . ?
O2 Fe1 N21 C13 79.8(2) . . . . ?
Fe2 Fe1 N21 C13 12.8(2) . . . . ?
C12 N11 C21 C31 -179.4(3) . . . . ?
Fe1 N11 C21 C31 -0.9(4) . . . . ?
C12 N11 C21 C11 -0.8(4) . . . . ?
Fe1 N11 C21 C11 177.8(2) . . . . ?
N11 C21 C31 C41 12.2(5) . . . . ?
C11 C21 C31 C41 -166.4(3) . . . . ?
N11 C21 C31 C61 -169.5(3) . . . . ?
C11 C21 C31 C61 11.8(4) . . . . ?
C13 N21 C41 C31 168.5(3) . . . . ?
Fe1 N21 C41 C31 -3.5(4) . . . . ?
C13 N21 C41 C51 -12.6(4) . . . . ?
Fe1 N21 C41 C51 175.4(2) . . . . ?
C21 C31 C41 N21 -10.0(5) . . . . ?
C61 C31 C41 N21 171.8(3) . . . . ?
C21 C31 C41 C51 171.2(3) . . . . ?
C61 C31 C41 C51 -7.1(4) . . . . ?
C21 N11 C12 C62 96.6(3) . . . . ?
Fe1 N11 C12 C62 -82.2(3) . . . . ?
C21 N11 C12 C22 -85.2(3) . . . . ?
Fe1 N11 C12 C22 96.0(3) . . . . ?
C62 C12 C22 C32 -2.5(4) . . . . ?
N11 C12 C22 C32 179.4(3) . . . . ?
C62 C12 C22 C72 179.5(3) . . . . ?
N11 C12 C22 C72 1.3(4) . . . . ?
C12 C22 C32 C42 0.7(5) . . . . ?
C72 C22 C32 C42 178.8(3) . . . . ?
C22 C32 C42 C52 0.5(5) . . . . ?
C32 C42 C52 C62 -0.2(5) . . . . ?
C42 C52 C62 C12 -1.5(5) . . . . ?
C42 C52 C62 C82 179.4(3) . . . . ?
C22 C12 C62 C52 2.9(4) . . . . ?
N11 C12 C62 C52 -179.0(3) . . . . ?
C22 C12 C62 C82 -178.1(3) . . . . ?
N11 C12 C62 C82 0.1(4) . . . . ?
C41 N21 C13 C63 105.2(3) . . . . ?
Fe1 N21 C13 C63 -81.6(3) . . . . ?
C41 N21 C13 C23 -80.7(3) . . . . ?
Fe1 N21 C13 C23 92.5(3) . . . . ?
C63 C13 C23 C33 -0.4(4) . . . . ?
N21 C13 C23 C33 -174.5(3) . . . . ?
C63 C13 C23 C73 179.4(3) . . . . ?
N21 C13 C23 C73 5.3(4) . . . . ?
C13 C23 C33 C43 0.2(5) . . . . ?
C73 C23 C33 C43 -179.5(3) . . . . ?
C23 C33 C43 C53 -0.1(5) . . . . ?
C33 C43 C53 C63 0.3(5) . . . . ?
C43 C53 C63 C13 -0.4(4) . . . . ?
C43 C53 C63 C83 -179.1(3) . . . . ?
C23 C13 C63 C53 0.5(4) . . . . ?
N21 C13 C63 C53 174.5(3) . . . . ?
C23 C13 C63 C83 179.2(3) . . . . ?
N21 C13 C63 C83 -6.8(4) . . . . ?
N24 Fe2 N14 C24 -5.2(2) . . . . ?
O1 Fe2 N14 C24 -123.1(2) . . . . ?
O2 Fe2 N14 C24 133.8(2) . . . . ?
Fe1 Fe2 N14 C24 177.30(19) . . . . ?
N24 Fe2 N14 C15 174.8(2) . . . . ?
O1 Fe2 N14 C15 57.0(2) . . . . ?
O2 Fe2 N14 C15 -46.1(2) . . . . ?
Fe1 Fe2 N14 C15 -2.6(2) . . . . ?
N14 Fe2 N24 C44 3.2(3) . . . . ?
O1 Fe2 N24 C44 138.9(2) . . . . ?
O2 Fe2 N24 C44 -117.8(2) . . . . ?
Fe1 Fe2 N24 C44 -179.3(2) . . . . ?
N14 Fe2 N24 C16 -170.9(2) . . . . ?
O1 Fe2 N24 C16 -35.2(2) . . . . ?
O2 Fe2 N24 C16 68.0(2) . . . . ?
Fe1 Fe2 N24 C16 6.5(2) . . . . ?
C15 N14 C24 C34 -177.9(3) . . . . ?
Fe2 N14 C24 C34 2.2(4) . . . . ?
C15 N14 C24 C14 0.9(4) . . . . ?
Fe2 N14 C24 C14 -179.0(2) . . . . ?
N14 C24 C34 C44 5.1(5) . . . . ?
C14 C24 C34 C44 -173.7(3) . . . . ?
N14 C24 C34 C64 -176.7(3) . . . . ?
C14 C24 C34 C64 4.5(4) . . . . ?
C16 N24 C44 C34 175.7(3) . . . . ?
Fe2 N24 C44 C34 1.9(4) . . . . ?
C16 N24 C44 C54 -3.9(4) . . . . ?
Fe2 N24 C44 C54 -177.7(2) . . . . ?
C24 C34 C44 N24 -7.3(5) . . . . ?
C64 C34 C44 N24 174.5(3) . . . . ?
C24 C34 C44 C54 172.3(3) . . . . ?
C64 C34 C44 C54 -5.9(4) . . . . ?
C24 N14 C15 C65 93.9(3) . . . . ?
Fe2 N14 C15 C65 -86.2(3) . . . . ?
C24 N14 C15 C25 -87.3(3) . . . . ?
Fe2 N14 C15 C25 92.7(3) . . . . ?
C65 C15 C25 C35 -2.5(4) . . . . ?
N14 C15 C25 C35 178.6(2) . . . . ?
C65 C15 C25 C75 179.4(3) . . . . ?
N14 C15 C25 C75 0.5(4) . . . . ?
C15 C25 C35 C45 1.0(4) . . . . ?
C75 C25 C35 C45 179.1(3) . . . . ?
C25 C35 C45 C55 0.3(5) . . . . ?
C35 C45 C55 C65 0.0(5) . . . . ?
C25 C15 C65 C55 2.8(4) . . . . ?
N14 C15 C65 C55 -178.4(3) . . . . ?
C25 C15 C65 C85 -179.8(3) . . . . ?
N14 C15 C65 C85 -1.0(4) . . . . ?
C45 C55 C65 C15 -1.5(5) . . . . ?
C45 C55 C65 C85 -178.9(3) . . . . ?
C44 N24 C16 C26 -83.1(3) . . . . ?
Fe2 N24 C16 C26 91.6(3) . . . . ?
C44 N24 C16 C66 98.9(3) . . . . ?
Fe2 N24 C16 C66 -86.5(3) . . . . ?
C66 C16 C26 C36 -1.2(4) . . . . ?
N24 C16 C26 C36 -179.2(3) . . . . ?
C66 C16 C26 C76 179.8(3) . . . . ?
N24 C16 C26 C76 1.8(4) . . . . ?
C16 C26 C36 C46 -0.4(5) . . . . ?
C76 C26 C36 C46 178.6(3) . . . . ?
C26 C36 C46 C56 0.7(5) . . . . ?
C36 C46 C56 C66 0.5(5) . . . . ?
C46 C56 C66 C16 -2.0(5) . . . . ?
C46 C56 C66 C86 179.1(3) . . . . ?
C26 C16 C66 C56 2.4(4) . . . . ?
N24 C16 C66 C56 -179.6(3) . . . . ?
C26 C16 C66 C86 -178.7(3) . . . . ?
N24 C16 C66 C86 -0.8(4) . . . . ?
C17 C27 O17 C37 -174.8(9) . . . . ?
C27 O17 C37 C47 176.2(12) . . . . ?
C17' C27' O17' C37' -165(3) . . . . ?
C27' O17' C37' C47' -80(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.074
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7a
_database_code_depnum_ccdc_archive 'CCDC 1450160'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            mini-14047
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H64 Fe2 N4'
_chemical_formula_sum            'C60 H64 Fe2 N4'
_chemical_formula_weight         952.85

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8292(17)
_cell_length_b                   12.1016(19)
_cell_length_c                   12.4355(19)
_cell_angle_alpha                104.019(7)
_cell_angle_beta                 113.332(8)
_cell_angle_gamma                108.094(8)
_cell_volume                     1291.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    17201
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.8

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.603
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'

_exptl_special_details           
; 
 'Rigaku SCX Mini, Rigaku Mercury275R CCD' 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.8
_diffrn_reflns_number            18357
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_av_R_equivalents  0.0824
_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       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4717
_reflns_number_gt                3869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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 hydrogen atoms were first found in the difference map, then generated 
 geometrically and refined as riding atoms with C-H distances = 0.95- 0.99 
 Å and Uiso(H) = 1.2 times Ueq(C) for CH groups and Uiso(H) 
 = 1.5 times Ueq(C) for CH3 groups.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+0.1419P] 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         4717
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.1794
_refine_ls_wR_factor_gt          0.1680
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.39269(6) 0.46673(5) 0.36422(5) 0.0370(2) Uani 1 1 d . . . . .
N21 N 0.1731(3) 0.3596(3) 0.2324(3) 0.0423(8) Uani 1 1 d . . . . .
N11 N 0.4177(4) 0.5623(3) 0.2577(3) 0.0418(8) Uani 1 1 d . . . . .
C21 C 0.3331(5) 0.5125(4) 0.1299(4) 0.0452(10) Uani 1 1 d . . . . .
C13 C 0.0688(4) 0.3061(4) 0.2724(4) 0.0475(10) Uani 1 1 d . . . . .
C14 C 0.4402(4) 0.5887(4) 0.5313(4) 0.0414(9) Uani 1 1 d . . . . .
C34 C 0.5389(4) 0.7689(4) 0.7570(4) 0.0466(10) Uani 1 1 d . . . . .
C24 C 0.4969(5) 0.6628(4) 0.6438(4) 0.0454(10) Uani 1 1 d . . . . .
C12 C 0.5338(5) 0.6931(4) 0.3251(4) 0.0456(10) Uani 1 1 d . . . . .
C41 C 0.1183(5) 0.3340(4) 0.1074(4) 0.0506(11) Uani 1 1 d . . . . .
C23 C 0.0378(5) 0.1852(4) 0.2733(4) 0.0552(12) Uani 1 1 d . . . . .
C22 C 0.6830(5) 0.7205(5) 0.3608(4) 0.0536(11) Uani 1 1 d . . . . .
C84 C 0.5406(5) 0.8811(4) 0.7480(5) 0.0582(12) Uani 1 1 d . . . . .
H84 H 0.5109 0.8860 0.6671 0.070 Uiso 1 1 calc R U . . .
C31 C 0.2006(5) 0.3932(4) 0.0566(4) 0.0493(10) Uani 1 1 d . . . . .
C62 C 0.4957(5) 0.7917(4) 0.3562(4) 0.0536(11) Uani 1 1 d . . . . .
C33 C -0.0660(6) 0.1371(5) 0.3096(5) 0.0688(14) Uani 1 1 d . . . . .
H33 H -0.0890 0.0552 0.3108 0.083 Uiso 1 1 calc R U . . .
C43 C -0.1358(6) 0.2027(6) 0.3434(6) 0.0777(16) Uani 1 1 d . . . . .
H43 H -0.2076 0.1663 0.3663 0.093 Uiso 1 1 calc R U . . .
C63 C 0.0008(5) 0.3758(5) 0.3089(5) 0.0631(13) Uani 1 1 d . . . . .
C32 C 0.7910(6) 0.8504(5) 0.4257(5) 0.0701(15) Uani 1 1 d . . . . .
H32 H 0.8930 0.8716 0.4493 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3792(6) 0.5871(5) 0.0592(5) 0.0684(14) Uani 1 1 d . . . . .
H11A H 0.4355 0.6787 0.1162 0.103 Uiso 1 1 calc R U . . .
H11B H 0.2887 0.5710 -0.0176 0.103 Uiso 1 1 calc R U . . .
H11C H 0.4432 0.5599 0.0333 0.103 Uiso 1 1 calc R U . . .
C42 C 0.7537(7) 0.9463(5) 0.4555(6) 0.0795(16) Uani 1 1 d . . . . .
H42 H 0.8289 1.0330 0.4990 0.095 Uiso 1 1 calc R U . . .
C44 C 0.5813(6) 0.7645(5) 0.8749(4) 0.0631(13) Uani 1 1 d . . . . .
H44 H 0.5787 0.6877 0.8826 0.076 Uiso 1 1 calc R U . . .
C72 C 0.7282(5) 0.6166(5) 0.3309(5) 0.0681(14) Uani 1 1 d . . . . .
H72A H 0.7368 0.5791 0.3934 0.102 Uiso 1 1 calc R U . . .
H72B H 0.8259 0.6529 0.3360 0.102 Uiso 1 1 calc R U . . .
H72C H 0.6516 0.5502 0.2438 0.102 Uiso 1 1 calc R U . . .
C82 C 0.3361(6) 0.7637(5) 0.3206(6) 0.0747(15) Uani 1 1 d . . . . .
H82A H 0.2671 0.7018 0.2303 0.112 Uiso 1 1 calc R U . . .
H82B H 0.3265 0.8430 0.3322 0.112 Uiso 1 1 calc R U . . .
H82C H 0.3106 0.7279 0.3760 0.112 Uiso 1 1 calc R U . . .
C74 C 0.5850(6) 0.9861(5) 0.8548(6) 0.0704(15) Uani 1 1 d . . . . .
H74 H 0.5846 1.0622 0.8471 0.084 Uiso 1 1 calc R U . . .
C53 C -0.1020(6) 0.3219(6) 0.3441(6) 0.0808(17) Uani 1 1 d . . . . .
H53 H -0.1496 0.3685 0.3692 0.097 Uiso 1 1 calc R U . . .
C52 C 0.6085(6) 0.9176(5) 0.4230(5) 0.0698(14) Uani 1 1 d . . . . .
H52 H 0.5836 0.9849 0.4462 0.084 Uiso 1 1 calc R U . . .
C64 C 0.6291(6) 0.9801(5) 0.9711(6) 0.0728(16) Uani 1 1 d . . . . .
H64 H 0.6611 1.0529 1.0446 0.087 Uiso 1 1 calc R U . . .
C51 C -0.0464(6) 0.2360(6) 0.0128(5) 0.0853(18) Uani 1 1 d . . . . .
H51A H -0.0535 0.1501 -0.0149 0.128 Uiso 1 1 calc R U . . .
H51B H -0.0859 0.2551 -0.0624 0.128 Uiso 1 1 calc R U . . .
H51C H -0.1056 0.2398 0.0549 0.128 Uiso 1 1 calc R U . . .
C73 C 0.1124(7) 0.1097(5) 0.2373(6) 0.0792(16) Uani 1 1 d . . . . .
H73A H 0.1118 0.1125 0.1590 0.119 Uiso 1 1 calc R U . . .
H73B H 0.0574 0.0207 0.2215 0.119 Uiso 1 1 calc R U . . .
H73C H 0.2170 0.1465 0.3078 0.119 Uiso 1 1 calc R U . . .
C61 C 0.1379(6) 0.3305(5) -0.0884(5) 0.0806(17) Uani 1 1 d . . . . .
H61A H 0.0648 0.3586 -0.1331 0.121 Uiso 1 1 calc R U . . .
H61B H 0.0877 0.2372 -0.1194 0.121 Uiso 1 1 calc R U . . .
H61C H 0.2209 0.3555 -0.1056 0.121 Uiso 1 1 calc R U . . .
C54 C 0.6282(6) 0.8708(6) 0.9837(5) 0.0763(16) Uani 1 1 d . . . . .
H54 H 0.6589 0.8672 1.0652 0.092 Uiso 1 1 calc R U . . .
C83 C 0.0359(7) 0.5063(6) 0.3096(7) 0.092(2) Uani 1 1 d . . . . .
H83A H 0.1419 0.5656 0.3749 0.139 Uiso 1 1 calc R U . . .
H83B H -0.0295 0.5369 0.3298 0.139 Uiso 1 1 calc R U . . .
H83C H 0.0181 0.5014 0.2246 0.139 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C14 1.989(4) . ?
Fe1 N21 1.997(3) . ?
Fe1 N11 2.000(3) . ?
Fe1 C14 2.175(4) 2_666 ?
Fe1 C24 2.254(4) 2_666 ?
Fe1 Fe1 2.9592(12) 2_666 ?
N21 C41 1.337(5) . ?
N21 C13 1.445(5) . ?
N11 C21 1.330(5) . ?
N11 C12 1.440(5) . ?
C21 C31 1.419(6) . ?
C21 C11 1.513(6) . ?
C13 C63 1.387(6) . ?
C13 C23 1.399(6) . ?
C14 C24 1.228(5) . ?
C14 Fe1 2.175(4) 2_666 ?
C34 C44 1.372(6) . ?
C34 C84 1.385(6) . ?
C34 C24 1.446(6) . ?
C24 Fe1 2.254(4) 2_666 ?
C12 C22 1.395(6) . ?
C12 C62 1.397(6) . ?
C41 C31 1.404(6) . ?
C41 C51 1.523(6) . ?
C23 C33 1.389(6) . ?
C23 C73 1.495(7) . ?
C22 C32 1.409(7) . ?
C22 C72 1.503(7) . ?
C84 C74 1.381(6) . ?
C84 H84 0.9500 . ?
C31 C61 1.528(6) . ?
C62 C52 1.390(6) . ?
C62 C82 1.502(6) . ?
C33 C43 1.357(8) . ?
C33 H33 0.9500 . ?
C43 C53 1.370(8) . ?
C43 H43 0.9500 . ?
C63 C53 1.389(7) . ?
C63 C83 1.502(7) . ?
C32 C42 1.360(8) . ?
C32 H32 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C42 C52 1.358(7) . ?
C42 H42 0.9500 . ?
C44 C54 1.397(7) . ?
C44 H44 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C74 C64 1.360(8) . ?
C74 H74 0.9500 . ?
C53 H53 0.9500 . ?
C52 H52 0.9500 . ?
C64 C54 1.366(8) . ?
C64 H64 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C54 H54 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Fe1 N21 115.58(15) . . ?
C14 Fe1 N11 108.70(15) . . ?
N21 Fe1 N11 90.53(13) . . ?
C14 Fe1 C14 89.52(15) . 2_666 ?
N21 Fe1 C14 129.97(14) . 2_666 ?
N11 Fe1 C14 123.05(14) . 2_666 ?
C14 Fe1 C24 121.53(15) . 2_666 ?
N21 Fe1 C24 106.72(15) . 2_666 ?
N11 Fe1 C24 109.33(14) . 2_666 ?
C14 Fe1 C24 32.15(14) 2_666 2_666 ?
C14 Fe1 Fe1 47.29(11) . 2_666 ?
N21 Fe1 Fe1 139.66(10) . 2_666 ?
N11 Fe1 Fe1 128.04(10) . 2_666 ?
C14 Fe1 Fe1 42.23(10) 2_666 2_666 ?
C24 Fe1 Fe1 74.29(11) 2_666 2_666 ?
C41 N21 C13 118.3(3) . . ?
C41 N21 Fe1 122.4(3) . . ?
C13 N21 Fe1 119.3(2) . . ?
C21 N11 C12 118.9(3) . . ?
C21 N11 Fe1 123.8(3) . . ?
C12 N11 Fe1 117.2(2) . . ?
N11 C21 C31 123.1(4) . . ?
N11 C21 C11 118.5(4) . . ?
C31 C21 C11 118.4(4) . . ?
C63 C13 C23 121.2(4) . . ?
C63 C13 N21 119.2(4) . . ?
C23 C13 N21 119.7(4) . . ?
C24 C14 Fe1 166.9(3) . . ?
C24 C14 Fe1 77.5(3) . 2_666 ?
Fe1 C14 Fe1 90.48(15) . 2_666 ?
C44 C34 C84 118.2(4) . . ?
C44 C34 C24 122.6(4) . . ?
C84 C34 C24 119.2(4) . . ?
C14 C24 C34 162.4(4) . . ?
C14 C24 Fe1 70.4(3) . 2_666 ?
C34 C24 Fe1 126.7(3) . 2_666 ?
C22 C12 C62 120.5(4) . . ?
C22 C12 N11 120.2(4) . . ?
C62 C12 N11 119.3(4) . . ?
N21 C41 C31 124.8(4) . . ?
N21 C41 C51 118.0(4) . . ?
C31 C41 C51 117.2(4) . . ?
C33 C23 C13 117.3(5) . . ?
C33 C23 C73 120.7(5) . . ?
C13 C23 C73 122.1(4) . . ?
C12 C22 C32 117.4(4) . . ?
C12 C22 C72 121.9(4) . . ?
C32 C22 C72 120.7(4) . . ?
C74 C84 C34 121.0(5) . . ?
C74 C84 H84 119.5 . . ?
C34 C84 H84 119.5 . . ?
C41 C31 C21 124.1(4) . . ?
C41 C31 C61 118.2(4) . . ?
C21 C31 C61 117.5(4) . . ?
C52 C62 C12 119.1(4) . . ?
C52 C62 C82 119.7(4) . . ?
C12 C62 C82 121.2(4) . . ?
C43 C33 C23 122.5(5) . . ?
C43 C33 H33 118.8 . . ?
C23 C33 H33 118.8 . . ?
C33 C43 C53 119.4(5) . . ?
C33 C43 H43 120.3 . . ?
C53 C43 H43 120.3 . . ?
C13 C63 C53 118.6(5) . . ?
C13 C63 C83 121.1(4) . . ?
C53 C63 C83 120.3(5) . . ?
C42 C32 C22 122.0(5) . . ?
C42 C32 H32 119.0 . . ?
C22 C32 H32 119.0 . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C52 C42 C32 119.8(5) . . ?
C52 C42 H42 120.1 . . ?
C32 C42 H42 120.1 . . ?
C34 C44 C54 121.2(5) . . ?
C34 C44 H44 119.4 . . ?
C54 C44 H44 119.4 . . ?
C22 C72 H72A 109.5 . . ?
C22 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C22 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C82 H82A 109.5 . . ?
C62 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C62 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C64 C74 C84 119.7(5) . . ?
C64 C74 H74 120.1 . . ?
C84 C74 H74 120.1 . . ?
C43 C53 C63 121.1(5) . . ?
C43 C53 H53 119.5 . . ?
C63 C53 H53 119.5 . . ?
C42 C52 C62 121.2(5) . . ?
C42 C52 H52 119.4 . . ?
C62 C52 H52 119.4 . . ?
C74 C64 C54 121.0(5) . . ?
C74 C64 H64 119.5 . . ?
C54 C64 H64 119.5 . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C23 C73 H73A 109.5 . . ?
C23 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C23 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64 C54 C44 118.9(5) . . ?
C64 C54 H54 120.5 . . ?
C44 C54 H54 120.5 . . ?
C63 C83 H83A 109.5 . . ?
C63 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C63 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N11 C21 C31 -169.1(4) . . . . ?
Fe1 N11 C21 C31 10.4(6) . . . . ?
C12 N11 C21 C11 10.2(6) . . . . ?
Fe1 N11 C21 C11 -170.4(3) . . . . ?
C41 N21 C13 C63 -90.5(5) . . . . ?
Fe1 N21 C13 C63 90.2(4) . . . . ?
C41 N21 C13 C23 89.3(5) . . . . ?
Fe1 N21 C13 C23 -90.0(4) . . . . ?
Fe1 C14 C24 C34 143.9(12) . . . . ?
Fe1 C14 C24 C34 167.1(14) 2_666 . . . ?
Fe1 C14 C24 Fe1 -23.2(15) . . . 2_666 ?
C44 C34 C24 C14 155.5(13) . . . . ?
C84 C34 C24 C14 -26.3(16) . . . . ?
C44 C34 C24 Fe1 -39.7(6) . . . 2_666 ?
C84 C34 C24 Fe1 138.5(4) . . . 2_666 ?
C21 N11 C12 C22 -96.8(5) . . . . ?
Fe1 N11 C12 C22 83.7(4) . . . . ?
C21 N11 C12 C62 84.3(5) . . . . ?
Fe1 N11 C12 C62 -95.2(4) . . . . ?
C13 N21 C41 C31 170.4(4) . . . . ?
Fe1 N21 C41 C31 -10.3(6) . . . . ?
C13 N21 C41 C51 -8.0(6) . . . . ?
Fe1 N21 C41 C51 171.3(4) . . . . ?
C63 C13 C23 C33 1.3(7) . . . . ?
N21 C13 C23 C33 -178.5(4) . . . . ?
C63 C13 C23 C73 -178.6(5) . . . . ?
N21 C13 C23 C73 1.7(7) . . . . ?
C62 C12 C22 C32 -1.6(6) . . . . ?
N11 C12 C22 C32 179.5(4) . . . . ?
C62 C12 C22 C72 178.9(4) . . . . ?
N11 C12 C22 C72 0.0(6) . . . . ?
C44 C34 C84 C74 0.5(7) . . . . ?
C24 C34 C84 C74 -177.8(4) . . . . ?
N21 C41 C31 C21 -20.4(7) . . . . ?
C51 C41 C31 C21 158.0(5) . . . . ?
N21 C41 C31 C61 164.2(5) . . . . ?
C51 C41 C31 C61 -17.4(7) . . . . ?
N11 C21 C31 C41 20.4(7) . . . . ?
C11 C21 C31 C41 -158.9(4) . . . . ?
N11 C21 C31 C61 -164.2(4) . . . . ?
C11 C21 C31 C61 16.5(6) . . . . ?
C22 C12 C62 C52 0.1(7) . . . . ?
N11 C12 C62 C52 179.1(4) . . . . ?
C22 C12 C62 C82 -178.9(4) . . . . ?
N11 C12 C62 C82 0.0(6) . . . . ?
C13 C23 C33 C43 -0.1(7) . . . . ?
C73 C23 C33 C43 179.8(5) . . . . ?
C23 C33 C43 C53 -1.1(8) . . . . ?
C23 C13 C63 C53 -1.3(7) . . . . ?
N21 C13 C63 C53 178.4(4) . . . . ?
C23 C13 C63 C83 179.2(5) . . . . ?
N21 C13 C63 C83 -1.1(7) . . . . ?
C12 C22 C32 C42 1.4(7) . . . . ?
C72 C22 C32 C42 -179.1(5) . . . . ?
C22 C32 C42 C52 0.3(8) . . . . ?
C84 C34 C44 C54 -1.4(7) . . . . ?
C24 C34 C44 C54 176.9(5) . . . . ?
C34 C84 C74 C64 0.7(7) . . . . ?
C33 C43 C53 C63 1.0(9) . . . . ?
C13 C63 C53 C43 0.1(9) . . . . ?
C83 C63 C53 C43 179.7(6) . . . . ?
C32 C42 C52 C62 -1.8(8) . . . . ?
C12 C62 C52 C42 1.6(8) . . . . ?
C82 C62 C52 C42 -179.4(5) . . . . ?
C84 C74 C64 C54 -1.0(8) . . . . ?
C74 C64 C54 C44 0.2(8) . . . . ?
C34 C44 C54 C64 1.1(8) . . . . ?

_refine_diff_density_max         0.665
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.069

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1450161'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            spider-14140
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H34 Fe N2'
_chemical_formula_sum            'C31 H34 Fe N2'
_chemical_formula_weight         490.45

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.1716(2)
_cell_length_b                   18.2611(3)
_cell_length_c                   17.0223(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.181(7)
_cell_angle_gamma                90
_cell_volume                     2507.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    56860
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            72096
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.173
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5735
_reflns_number_gt                5011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_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 hydrogen atoms were first found in the difference map, then generated 
 geometrically and refined as riding atoms with C-H distances = 0.95- 0.99 
 Å and Uiso(H) = 1.2 times Ueq(C) for CH and and Uiso(H) 
 = 1.5 times Ueq(C) for CH3 groups. The only exceptions are atoms {H34,
 H44, H3B, H4B}, which are semi-freely refining on the indinyl group.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+1.6759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5735
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.32730(3) 0.32038(2) 0.32669(2) 0.02822(9) Uani 1 1 d . . . . .
N11 N 0.38827(16) 0.31157(8) 0.44019(8) 0.0238(3) Uani 1 1 d . . . . .
N21 N 0.24015(16) 0.41692(8) 0.33562(7) 0.0251(3) Uani 1 1 d . . . . .
C11 C 0.4253(2) 0.34121(10) 0.58264(9) 0.0268(3) Uani 1 1 d . . . . .
H11A H 0.3281 0.3347 0.6090 0.040 Uiso 1 1 calc R U . . .
H11B H 0.4951 0.3805 0.6091 0.040 Uiso 1 1 calc R U . . .
H11C H 0.4889 0.2955 0.5858 0.040 Uiso 1 1 calc R U . . .
C21 C 0.36942(19) 0.36122(10) 0.49594(9) 0.0241(3) Uani 1 1 d . . . . .
C31 C 0.3018(2) 0.43135(10) 0.47926(9) 0.0266(4) Uani 1 1 d . . . . .
C41 C 0.24236(19) 0.45709(10) 0.40181(9) 0.0253(3) Uani 1 1 d . . . . .
C51 C 0.1793(3) 0.53470(11) 0.39339(11) 0.0386(4) Uani 1 1 d . . . . .
H51A H 0.1749 0.5508 0.3382 0.058 Uiso 1 1 calc R U . . .
H51B H 0.2540 0.5668 0.4287 0.058 Uiso 1 1 calc R U . . .
H51C H 0.0680 0.5370 0.4078 0.058 Uiso 1 1 calc R U . . .
C61 C 0.2897(3) 0.48242(12) 0.54888(10) 0.0402(5) Uani 1 1 d . . . . .
H61A H 0.2685 0.4536 0.5948 0.060 Uiso 1 1 calc R U . . .
H61B H 0.1987 0.5172 0.5338 0.060 Uiso 1 1 calc R U . . .
H61C H 0.3941 0.5093 0.5628 0.060 Uiso 1 1 calc R U . . .
C12 C 0.45215(19) 0.24081(10) 0.46635(9) 0.0231(3) Uani 1 1 d . . . . .
C22 C 0.62297(19) 0.22648(9) 0.47248(9) 0.0234(3) Uani 1 1 d . . . . .
C32 C 0.6795(2) 0.15620(10) 0.49407(10) 0.0258(3) Uani 1 1 d . . . . .
H32 H 0.7944 0.1456 0.4983 0.031 Uiso 1 1 calc R U . . .
C42 C 0.5713(2) 0.10142(10) 0.50956(9) 0.0274(4) Uani 1 1 d . . . . .
H42 H 0.6118 0.0537 0.5238 0.033 Uiso 1 1 calc R U . . .
C52 C 0.4033(2) 0.11691(10) 0.50407(9) 0.0279(4) Uani 1 1 d . . . . .
H52 H 0.3293 0.0795 0.5149 0.033 Uiso 1 1 calc R U . . .
C62 C 0.3423(2) 0.18640(10) 0.48287(9) 0.0262(3) Uani 1 1 d . . . . .
C72 C 0.7415(2) 0.28552(10) 0.45656(11) 0.0300(4) Uani 1 1 d . . . . .
H72A H 0.6847 0.3198 0.4170 0.045 Uiso 1 1 calc R U . . .
H72B H 0.8358 0.2634 0.4363 0.045 Uiso 1 1 calc R U . . .
H72C H 0.7814 0.3119 0.5060 0.045 Uiso 1 1 calc R U . . .
C82 C 0.1602(2) 0.20340(12) 0.47758(11) 0.0359(4) Uani 1 1 d . . . . .
H82A H 0.1448 0.2393 0.5185 0.054 Uiso 1 1 calc R U . . .
H82B H 0.0999 0.1584 0.4859 0.054 Uiso 1 1 calc R U . . .
H82C H 0.1178 0.2235 0.4249 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1537(2) 0.44698(10) 0.26246(9) 0.0239(3) Uani 1 1 d . . . . .
C23 C 0.2399(2) 0.48402(11) 0.20941(10) 0.0317(4) Uani 1 1 d . . . . .
C33 C 0.1507(2) 0.50786(11) 0.13698(10) 0.0346(4) Uani 1 1 d . . . . .
H33 H 0.2073 0.5322 0.0999 0.042 Uiso 1 1 calc R U . . .
C43 C -0.0180(3) 0.49674(11) 0.11829(11) 0.0370(4) Uani 1 1 d . . . . .
H43 H -0.0762 0.5124 0.0683 0.044 Uiso 1 1 calc R U . . .
C53 C -0.1021(2) 0.46277(12) 0.17248(11) 0.0373(4) Uani 1 1 d . . . . .
H53 H -0.2188 0.4569 0.1602 0.045 Uiso 1 1 calc R U . . .
C63 C -0.0181(2) 0.43699(10) 0.24496(10) 0.0283(4) Uani 1 1 d . . . . .
C73 C 0.4228(3) 0.49925(15) 0.23029(12) 0.0479(6) Uani 1 1 d . . . . .
H73A H 0.4406 0.5400 0.2682 0.072 Uiso 1 1 calc R U . . .
H73B H 0.4672 0.5122 0.1819 0.072 Uiso 1 1 calc R U . . .
H73C H 0.4795 0.4555 0.2543 0.072 Uiso 1 1 calc R U . . .
C83 C -0.1094(2) 0.39827(12) 0.30300(11) 0.0355(4) Uani 1 1 d . . . . .
H83A H -0.0686 0.3479 0.3106 0.053 Uiso 1 1 calc R U . . .
H83B H -0.2283 0.3976 0.2820 0.053 Uiso 1 1 calc R U . . .
H83C H -0.0908 0.4241 0.3541 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2009(2) 0.27236(11) 0.20722(9) 0.0300(4) Uani 1 1 d . . . . .
C24 C 0.3540(3) 0.30982(13) 0.20495(11) 0.0426(5) Uani 1 1 d . . . . .
H24 H 0.3810 0.3480 0.1669 0.051 Uiso 0.6 1 calc R U P A 1
H24A H 0.3496 0.3557 0.1726 0.051 Uiso 0.4 1 calc R U P B 2
C34 C 0.4698(6) 0.2570(4) 0.2573(3) 0.0302(12) Uani 0.6 1 d . . P C 1
H34 H 0.583(5) 0.263(2) 0.267(2) 0.036 Uiso 0.6 1 d . U P D 1
C44 C 0.3774(8) 0.2047(3) 0.2918(3) 0.0311(9) Uani 0.6 1 d . . P C 1
H44 H 0.435(5) 0.167(2) 0.335(2) 0.037 Uiso 0.6 1 d . U P E 1
C54 C 0.2068(6) 0.2119(3) 0.2575(3) 0.0307(12) Uani 0.6 1 d . . P C 1
C64 C 0.0691(7) 0.1724(3) 0.2708(3) 0.0391(12) Uani 0.6 1 d . . P C 1
H64 H 0.0788 0.1326 0.3072 0.047 Uiso 0.6 1 calc R U P C 1
C74 C -0.0855(6) 0.1937(3) 0.2285(4) 0.0405(10) Uani 0.6 1 d . . P C 1
H74 H -0.1826 0.1676 0.2358 0.049 Uiso 0.6 1 calc R U P C 1
C84 C -0.0979(5) 0.2537(3) 0.1751(2) 0.0404(11) Uani 0.6 1 d . . P C 1
H84 H -0.2035 0.2663 0.1463 0.049 Uiso 0.6 1 calc R U P C 1
C94 C 0.0374(10) 0.2940(4) 0.1636(4) 0.0326(13) Uani 0.6 1 d . . P C 1
H94 H 0.0264 0.3348 0.1285 0.039 Uiso 0.6 1 calc R U P C 1
C3B C 0.4896(9) 0.2912(5) 0.2416(5) 0.0379(17) Uani 0.4 1 d . . P C 2
H3B H 0.597(9) 0.309(3) 0.243(4) 0.045 Uiso 0.4 1 d . U P F 2
C4B C 0.4510(14) 0.2301(5) 0.2853(5) 0.037(2) Uani 0.4 1 d . . P C 2
H4B H 0.521(8) 0.200(4) 0.311(4) 0.044 Uiso 0.4 1 d . U P G 2
C5B C 0.2778(12) 0.2139(4) 0.2635(4) 0.0263(14) Uani 0.4 1 d . . P C 2
C6B C 0.1818(13) 0.1569(4) 0.2845(3) 0.059(2) Uani 0.4 1 d . . P C 2
H6B H 0.2269 0.1184 0.3188 0.071 Uiso 0.4 1 calc R U P C 2
C7B C 0.0167(17) 0.1600(7) 0.2525(5) 0.072(4) Uani 0.4 1 d . . P C 2
H7B H -0.0530 0.1230 0.2684 0.086 Uiso 0.4 1 calc R U P C 2
C8B C -0.0554(12) 0.2105(7) 0.2007(6) 0.066(4) Uani 0.4 1 d . . P C 2
H8B H -0.1700 0.2071 0.1797 0.079 Uiso 0.4 1 calc R U P C 2
C9B C 0.0394(16) 0.2677(5) 0.1782(6) 0.040(2) Uani 0.4 1 d . . P C 2
H9B H -0.0110 0.3037 0.1419 0.047 Uiso 0.4 1 calc R U P 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 N21 1.9165(15) . ?
Fe1 N11 1.9234(13) . ?
Fe1 C4B 2.113(6) . ?
Fe1 C24 2.1268(18) . ?
Fe1 C34 2.129(4) . ?
Fe1 C3B 2.181(7) . ?
Fe1 C5B 2.228(7) . ?
Fe1 C44 2.250(5) . ?
Fe1 C14 2.3025(17) . ?
Fe1 C54 2.432(6) . ?
N11 C21 1.339(2) . ?
N11 C12 1.437(2) . ?
N21 C41 1.342(2) . ?
N21 C13 1.4389(19) . ?
C11 C21 1.518(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.406(2) . ?
C31 C41 1.411(2) . ?
C31 C61 1.524(2) . ?
C41 C51 1.507(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C12 C62 1.397(2) . ?
C12 C22 1.408(2) . ?
C22 C32 1.393(2) . ?
C22 C72 1.503(2) . ?
C32 C42 1.388(2) . ?
C32 H32 0.9500 . ?
C42 C52 1.390(2) . ?
C42 H42 0.9500 . ?
C52 C62 1.390(3) . ?
C52 H52 0.9500 . ?
C62 C82 1.509(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 C63 1.400(2) . ?
C13 C23 1.404(2) . ?
C23 C33 1.398(2) . ?
C23 C73 1.506(3) . ?
C33 C43 1.379(3) . ?
C33 H33 0.9500 . ?
C43 C53 1.382(3) . ?
C43 H43 0.9500 . ?
C53 C63 1.395(2) . ?
C53 H53 0.9500 . ?
C63 C83 1.506(2) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C14 C9B 1.336(13) . ?
C14 C54 1.394(6) . ?
C14 C24 1.432(3) . ?
C14 C94 1.475(7) . ?
C14 C5B 1.504(7) . ?
C24 C3B 1.230(9) . ?
C24 C34 1.533(6) . ?
C24 H24 1.0000 . ?
C24 H24A 1.0000 . ?
C34 C44 1.404(7) . ?
C34 H34 0.92(4) . ?
C44 C54 1.429(6) . ?
C44 H44 1.06(4) . ?
C54 C64 1.384(8) . ?
C64 C74 1.406(7) . ?
C64 H64 0.9500 . ?
C74 C84 1.417(8) . ?
C74 H74 0.9500 . ?
C84 C94 1.369(10) . ?
C84 H84 0.9500 . ?
C94 H94 0.9500 . ?
C3B C4B 1.405(13) . ?
C3B H3B 0.93(7) . ?
C4B C5B 1.435(11) . ?
C4B H4B 0.86(7) . ?
C5B C6B 1.384(10) . ?
C6B C7B 1.373(14) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.345(18) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.391(15) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Fe1 N11 92.14(6) . . ?
N21 Fe1 C4B 161.4(4) . . ?
N11 Fe1 C4B 102.1(2) . . ?
N21 Fe1 C24 104.94(8) . . ?
N11 Fe1 C24 157.04(7) . . ?
C4B Fe1 C24 58.4(3) . . ?
N21 Fe1 C34 141.9(2) . . ?
N11 Fe1 C34 115.80(14) . . ?
C24 Fe1 C34 42.24(16) . . ?
N21 Fe1 C3B 123.4(3) . . ?
N11 Fe1 C3B 124.0(2) . . ?
C4B Fe1 C3B 38.2(4) . . ?
C24 Fe1 C3B 33.1(2) . . ?
N21 Fe1 C5B 143.1(2) . . ?
N11 Fe1 C5B 114.19(18) . . ?
C4B Fe1 C5B 38.5(3) . . ?
C24 Fe1 C5B 59.3(2) . . ?
C3B Fe1 C5B 63.2(3) . . ?
N21 Fe1 C44 166.03(17) . . ?
N11 Fe1 C44 99.05(13) . . ?
C24 Fe1 C44 66.85(13) . . ?
C34 Fe1 C44 37.27(19) . . ?
N21 Fe1 C14 107.48(6) . . ?
N11 Fe1 C14 149.67(7) . . ?
C4B Fe1 C14 65.1(2) . . ?
C24 Fe1 C14 37.45(7) . . ?
C34 Fe1 C14 60.69(14) . . ?
C3B Fe1 C14 63.56(19) . . ?
C5B Fe1 C14 38.73(19) . . ?
C44 Fe1 C14 58.96(16) . . ?
N21 Fe1 C54 131.39(13) . . ?
N11 Fe1 C54 115.99(14) . . ?
C24 Fe1 C54 63.31(14) . . ?
C34 Fe1 C54 60.2(2) . . ?
C44 Fe1 C54 35.28(16) . . ?
C14 Fe1 C54 34.10(14) . . ?
C21 N11 C12 117.80(13) . . ?
C21 N11 Fe1 127.92(11) . . ?
C12 N11 Fe1 114.17(10) . . ?
C41 N21 C13 117.20(14) . . ?
C41 N21 Fe1 127.87(11) . . ?
C13 N21 Fe1 114.81(11) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 124.04(14) . . ?
N11 C21 C11 118.37(15) . . ?
C31 C21 C11 117.59(14) . . ?
C21 C31 C41 123.90(15) . . ?
C21 C31 C61 118.22(14) . . ?
C41 C31 C61 117.88(16) . . ?
N21 C41 C31 123.99(16) . . ?
N21 C41 C51 118.39(14) . . ?
C31 C41 C51 117.62(15) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C12 C22 120.94(16) . . ?
C62 C12 N11 119.24(14) . . ?
C22 C12 N11 119.79(15) . . ?
C32 C22 C12 118.28(15) . . ?
C32 C22 C72 120.81(14) . . ?
C12 C22 C72 120.91(15) . . ?
C42 C32 C22 121.31(15) . . ?
C42 C32 H32 119.3 . . ?
C22 C32 H32 119.3 . . ?
C32 C42 C52 119.51(16) . . ?
C32 C42 H42 120.2 . . ?
C52 C42 H42 120.2 . . ?
C62 C52 C42 120.86(16) . . ?
C62 C52 H52 119.6 . . ?
C42 C52 H52 119.6 . . ?
C52 C62 C12 119.08(15) . . ?
C52 C62 C82 120.87(16) . . ?
C12 C62 C82 120.05(16) . . ?
C22 C72 H72A 109.5 . . ?
C22 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C22 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C82 H82A 109.5 . . ?
C62 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C62 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C63 C13 C23 120.99(15) . . ?
C63 C13 N21 118.15(14) . . ?
C23 C13 N21 120.85(14) . . ?
C33 C23 C13 118.21(16) . . ?
C33 C23 C73 120.58(16) . . ?
C13 C23 C73 121.20(16) . . ?
C43 C33 C23 121.25(17) . . ?
C43 C33 H33 119.4 . . ?
C23 C33 H33 119.4 . . ?
C33 C43 C53 119.80(16) . . ?
C33 C43 H43 120.1 . . ?
C53 C43 H43 120.1 . . ?
C43 C53 C63 121.02(17) . . ?
C43 C53 H53 119.5 . . ?
C63 C53 H53 119.5 . . ?
C53 C63 C13 118.65(16) . . ?
C53 C63 C83 120.89(16) . . ?
C13 C63 C83 120.45(15) . . ?
C23 C73 H73A 109.5 . . ?
C23 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C23 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C63 C83 H83A 109.5 . . ?
C63 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C63 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C9B C14 C24 146.7(4) . . ?
C54 C14 C24 116.8(3) . . ?
C54 C14 C94 117.5(4) . . ?
C24 C14 C94 125.7(3) . . ?
C9B C14 C5B 118.6(5) . . ?
C24 C14 C5B 94.5(4) . . ?
C9B C14 Fe1 128.9(5) . . ?
C54 C14 Fe1 78.0(2) . . ?
C24 C14 Fe1 64.60(10) . . ?
C94 C14 Fe1 125.8(3) . . ?
C5B C14 Fe1 68.0(3) . . ?
C3B C24 C14 125.1(5) . . ?
C14 C24 C34 98.3(3) . . ?
C3B C24 Fe1 75.8(4) . . ?
C14 C24 Fe1 77.95(10) . . ?
C34 C24 Fe1 68.96(17) . . ?
C14 C24 H24 129.4 . . ?
C34 C24 H24 129.4 . . ?
Fe1 C24 H24 129.4 . . ?
C3B C24 H24A 117.4 . . ?
C14 C24 H24A 117.4 . . ?
Fe1 C24 H24A 117.4 . . ?
C44 C34 C24 110.4(4) . . ?
C44 C34 Fe1 76.1(3) . . ?
C24 C34 Fe1 68.80(18) . . ?
C44 C34 H34 126(3) . . ?
C24 C34 H34 123(3) . . ?
Fe1 C34 H34 117(2) . . ?
C34 C44 C54 108.7(4) . . ?
C34 C44 Fe1 66.7(3) . . ?
C54 C44 Fe1 79.3(3) . . ?
C34 C44 H44 122(2) . . ?
C54 C44 H44 130(2) . . ?
Fe1 C44 H44 120(2) . . ?
C64 C54 C14 124.3(4) . . ?
C64 C54 C44 130.6(6) . . ?
C14 C54 C44 105.1(4) . . ?
C64 C54 Fe1 128.4(3) . . ?
C14 C54 Fe1 67.9(2) . . ?
C44 C54 Fe1 65.4(3) . . ?
C54 C64 C74 117.4(5) . . ?
C54 C64 H64 121.3 . . ?
C74 C64 H64 121.3 . . ?
C64 C74 C84 120.6(5) . . ?
C64 C74 H74 119.7 . . ?
C84 C74 H74 119.7 . . ?
C94 C84 C74 122.1(4) . . ?
C94 C84 H84 119.0 . . ?
C74 C84 H84 119.0 . . ?
C84 C94 C14 118.1(4) . . ?
C84 C94 H94 120.9 . . ?
C14 C94 H94 120.9 . . ?
C24 C3B C4B 103.2(6) . . ?
C24 C3B Fe1 71.0(3) . . ?
C4B C3B Fe1 68.3(4) . . ?
C24 C3B H3B 134(4) . . ?
C4B C3B H3B 123(4) . . ?
Fe1 C3B H3B 124(4) . . ?
C3B C4B C5B 108.8(7) . . ?
C3B C4B Fe1 73.5(5) . . ?
C5B C4B Fe1 75.1(4) . . ?
C3B C4B H4B 126(5) . . ?
C5B C4B H4B 123(5) . . ?
Fe1 C4B H4B 130(4) . . ?
C6B C5B C4B 131.7(9) . . ?
C6B C5B C14 120.1(7) . . ?
C4B C5B C14 108.2(6) . . ?
C6B C5B Fe1 126.7(5) . . ?
C4B C5B Fe1 66.4(4) . . ?
C14 C5B Fe1 73.3(3) . . ?
C7B C6B C5B 115.4(8) . . ?
C7B C6B H6B 122.3 . . ?
C5B C6B H6B 122.3 . . ?
C8B C7B C6B 126.0(8) . . ?
C8B C7B H7B 117.0 . . ?
C6B C7B H7B 117.0 . . ?
C7B C8B C9B 119.4(9) . . ?
C7B C8B H8B 120.3 . . ?
C9B C8B H8B 120.3 . . ?
C14 C9B C8B 120.5(8) . . ?
C14 C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N11 C21 C31 -177.12(15) . . . . ?
Fe1 N11 C21 C31 -1.3(2) . . . . ?
C12 N11 C21 C11 3.3(2) . . . . ?
Fe1 N11 C21 C11 179.14(11) . . . . ?
N11 C21 C31 C41 1.5(3) . . . . ?
C11 C21 C31 C41 -178.99(16) . . . . ?
N11 C21 C31 C61 -179.35(17) . . . . ?
C11 C21 C31 C61 0.2(2) . . . . ?
C13 N21 C41 C31 171.06(15) . . . . ?
Fe1 N21 C41 C31 -4.7(2) . . . . ?
C13 N21 C41 C51 -9.6(2) . . . . ?
Fe1 N21 C41 C51 174.64(13) . . . . ?
C21 C31 C41 N21 1.7(3) . . . . ?
C61 C31 C41 N21 -177.54(17) . . . . ?
C21 C31 C41 C51 -177.73(17) . . . . ?
C61 C31 C41 C51 3.1(3) . . . . ?
C21 N11 C12 C62 87.10(18) . . . . ?
Fe1 N11 C12 C62 -89.27(15) . . . . ?
C21 N11 C12 C22 -94.96(18) . . . . ?
Fe1 N11 C12 C22 88.67(15) . . . . ?
C62 C12 C22 C32 1.2(2) . . . . ?
N11 C12 C22 C32 -176.75(14) . . . . ?
C62 C12 C22 C72 -178.56(15) . . . . ?
N11 C12 C22 C72 3.5(2) . . . . ?
C12 C22 C32 C42 -0.3(2) . . . . ?
C72 C22 C32 C42 179.46(15) . . . . ?
C22 C32 C42 C52 -0.5(2) . . . . ?
C32 C42 C52 C62 0.4(2) . . . . ?
C42 C52 C62 C12 0.5(2) . . . . ?
C42 C52 C62 C82 -179.48(15) . . . . ?
C22 C12 C62 C52 -1.3(2) . . . . ?
N11 C12 C62 C52 176.62(14) . . . . ?
C22 C12 C62 C82 178.71(15) . . . . ?
N11 C12 C62 C82 -3.4(2) . . . . ?
C41 N21 C13 C63 -83.6(2) . . . . ?
Fe1 N21 C13 C63 92.72(16) . . . . ?
C41 N21 C13 C23 97.6(2) . . . . ?
Fe1 N21 C13 C23 -86.03(18) . . . . ?
C63 C13 C23 C33 -2.8(3) . . . . ?
N21 C13 C23 C33 175.93(17) . . . . ?
C63 C13 C23 C73 175.95(19) . . . . ?
N21 C13 C23 C73 -5.3(3) . . . . ?
C13 C23 C33 C43 1.2(3) . . . . ?
C73 C23 C33 C43 -177.5(2) . . . . ?
C23 C33 C43 C53 1.3(3) . . . . ?
C33 C43 C53 C63 -2.4(3) . . . . ?
C43 C53 C63 C13 0.8(3) . . . . ?
C43 C53 C63 C83 -178.42(19) . . . . ?
C23 C13 C63 C53 1.8(3) . . . . ?
N21 C13 C63 C53 -176.94(17) . . . . ?
C23 C13 C63 C83 -178.97(18) . . . . ?
N21 C13 C63 C83 2.3(3) . . . . ?
C9B C14 C24 C3B -174.1(10) . . . . ?
C5B C14 C24 C3B -0.1(5) . . . . ?
Fe1 C14 C24 C3B 62.9(4) . . . . ?
C54 C14 C24 C34 6.1(3) . . . . ?
C94 C14 C24 C34 -176.5(4) . . . . ?
Fe1 C14 C24 C34 66.28(18) . . . . ?
C9B C14 C24 Fe1 123.0(9) . . . . ?
C54 C14 C24 Fe1 -60.2(3) . . . . ?
C94 C14 C24 Fe1 117.2(4) . . . . ?
C5B C14 C24 Fe1 -63.0(3) . . . . ?
C14 C24 C34 C44 -8.4(4) . . . . ?
Fe1 C24 C34 C44 65.2(3) . . . . ?
C14 C24 C34 Fe1 -73.61(15) . . . . ?
C24 C34 C44 C54 8.3(5) . . . . ?
Fe1 C34 C44 C54 69.0(3) . . . . ?
C24 C34 C44 Fe1 -60.7(3) . . . . ?
C24 C14 C54 C64 175.6(4) . . . . ?
C94 C14 C54 C64 -2.0(6) . . . . ?
Fe1 C14 C54 C64 122.3(5) . . . . ?
C24 C14 C54 C44 -1.7(4) . . . . ?
C94 C14 C54 C44 -179.3(4) . . . . ?
Fe1 C14 C54 C44 -54.9(3) . . . . ?
C24 C14 C54 Fe1 53.26(17) . . . . ?
C94 C14 C54 Fe1 -124.3(3) . . . . ?
C34 C44 C54 C64 178.8(5) . . . . ?
Fe1 C44 C54 C64 -120.5(5) . . . . ?
C34 C44 C54 C14 -4.2(5) . . . . ?
Fe1 C44 C54 C14 56.5(3) . . . . ?
C34 C44 C54 Fe1 -60.7(3) . . . . ?
C14 C54 C64 C74 2.3(7) . . . . ?
C44 C54 C64 C74 178.7(4) . . . . ?
Fe1 C54 C64 C74 89.9(5) . . . . ?
C54 C64 C74 C84 -0.6(6) . . . . ?
C64 C74 C84 C94 -1.4(7) . . . . ?
C74 C84 C94 C14 1.6(8) . . . . ?
C54 C14 C94 C84 0.0(7) . . . . ?
C24 C14 C94 C84 -177.3(4) . . . . ?
Fe1 C14 C94 C84 -95.0(6) . . . . ?
C14 C24 C3B C4B -2.7(7) . . . . ?
Fe1 C24 C3B C4B 61.2(5) . . . . ?
C14 C24 C3B Fe1 -63.9(3) . . . . ?
C24 C3B C4B C5B 4.3(7) . . . . ?
Fe1 C3B C4B C5B 67.4(5) . . . . ?
C24 C3B C4B Fe1 -63.1(4) . . . . ?
C3B C4B C5B C6B 174.6(7) . . . . ?
Fe1 C4B C5B C6B -119.0(8) . . . . ?
C3B C4B C5B C14 -4.7(7) . . . . ?
Fe1 C4B C5B C14 61.7(4) . . . . ?
C3B C4B C5B Fe1 -66.4(5) . . . . ?
C9B C14 C5B C6B -0.3(9) . . . . ?
C24 C14 C5B C6B -176.5(6) . . . . ?
Fe1 C14 C5B C6B 123.2(7) . . . . ?
C9B C14 C5B C4B 179.1(7) . . . . ?
C24 C14 C5B C4B 2.9(5) . . . . ?
Fe1 C14 C5B C4B -57.4(4) . . . . ?
C9B C14 C5B Fe1 -123.5(6) . . . . ?
C24 C14 C5B Fe1 60.26(18) . . . . ?
C4B C5B C6B C7B 179.0(8) . . . . ?
C14 C5B C6B C7B -1.8(10) . . . . ?
Fe1 C5B C6B C7B 89.3(8) . . . . ?
C5B C6B C7B C8B 3.4(14) . . . . ?
C6B C7B C8B C9B -2.8(16) . . . . ?
C24 C14 C9B C8B 174.2(5) . . . . ?
C5B C14 C9B C8B 1.0(12) . . . . ?
Fe1 C14 C9B C8B -82.7(10) . . . . ?
C7B C8B C9B C14 0.4(15) . . . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.053

_shelxl_version_number           2014/6

