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

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 950562'
_audit_update_record             
;
2013-07-16 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

# EPSRC UK National Crystallography Service Code: 2010src0831

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(S)-N-(4-Nitrophenyl)-N'-[2-methyl-ferrocenemethyl]-urea 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H19 Fe N3 O3, 0.5(H2 O)'
_chemical_formula_sum            'C19 H20 Fe N3 O3.50'
_chemical_formula_weight         402.23

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)'

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

_cell_length_a                   11.1740(3)
_cell_length_b                   7.2448(2)
_cell_length_c                   22.0107(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1200(10)
_cell_angle_gamma                90.00
_cell_volume                     1780.62(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    12288
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Rod
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
  SADABS was used to perform the Absorption correction
Estimated minimum and maximum transmission from 
SADABS: 0.6469 and 0.7456
The given Tmin and Tmax were generated using the SHELX SIZE command.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19184
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7983
_reflns_number_gt                6861
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0381P)²+0.0064P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.036(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7983
_refine_ls_number_parameters     488
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8882(3) 0.0046(4) 0.18013(13) 0.0177(6) Uani 1 1 d . . .
C2 C 0.7859(3) -0.1136(4) 0.17852(13) 0.0185(6) Uani 1 1 d . . .
C3 C 0.7364(3) -0.1105(4) 0.11789(13) 0.0214(7) Uani 1 1 d . . .
H3 H 0.6684 -0.1781 0.1034 0.026 Uiso 1 1 calc R . .
C4 C 0.8063(3) 0.0109(4) 0.08288(14) 0.0216(7) Uani 1 1 d . . .
H4 H 0.7927 0.0386 0.0410 0.026 Uiso 1 1 calc R . .
C5 C 0.8995(3) 0.0834(4) 0.12106(13) 0.0202(7) Uani 1 1 d . . .
H5 H 0.9589 0.1690 0.1095 0.024 Uiso 1 1 calc R . .
C6 C 1.0617(3) -0.3327(5) 0.14667(15) 0.0318(9) Uani 1 1 d . . .
H6 H 1.1082 -0.3073 0.1827 0.038 Uiso 1 1 calc R . .
C7 C 0.9640(3) -0.4576(4) 0.14140(15) 0.0279(8) Uani 1 1 d . . .
H7 H 0.9334 -0.5306 0.1732 0.034 Uiso 1 1 calc R . .
C8 C 0.9205(3) -0.4537(4) 0.08023(15) 0.0244(7) Uani 1 1 d . . .
H8 H 0.8551 -0.5237 0.0638 0.029 Uiso 1 1 calc R . .
C9 C 0.9911(3) -0.3275(5) 0.04762(14) 0.0255(7) Uani 1 1 d . . .
H9 H 0.9818 -0.2987 0.0056 0.031 Uiso 1 1 calc R . .
C10 C 1.0777(3) -0.2525(5) 0.08891(16) 0.0300(8) Uani 1 1 d . . .
H10 H 1.1367 -0.1635 0.0795 0.036 Uiso 1 1 calc R . .
C11 C 0.9702(3) 0.0402(4) 0.23452(13) 0.0214(7) Uani 1 1 d . . .
H11A H 0.9789 -0.0742 0.2589 0.026 Uiso 1 1 calc R . .
H11B H 1.0504 0.0753 0.2207 0.026 Uiso 1 1 calc R . .
C12 C 0.9902(2) 0.3262(5) 0.29639(11) 0.0202(6) Uani 1 1 d . . .
C13 C 0.9562(3) 0.6124(5) 0.35858(13) 0.0214(7) Uani 1 1 d . . .
C14 C 1.0715(3) 0.6848(4) 0.36207(14) 0.0217(7) Uani 1 1 d . . .
H14 H 1.1362 0.6189 0.3456 0.026 Uiso 1 1 calc R . .
C15 C 1.0908(2) 0.8539(5) 0.38986(12) 0.0206(7) Uani 1 1 d . . .
H15 H 1.1692 0.9048 0.3921 0.025 Uiso 1 1 calc R . .
C16 C 0.9975(3) 0.9489(5) 0.41422(13) 0.0206(7) Uani 1 1 d . . .
C17 C 0.8816(3) 0.8784(4) 0.41182(14) 0.0254(8) Uani 1 1 d . . .
H17 H 0.8174 0.9443 0.4289 0.030 Uiso 1 1 calc R . .
C18 C 0.8628(3) 0.7103(5) 0.38401(14) 0.0248(7) Uani 1 1 d . . .
H18 H 0.7844 0.6596 0.3821 0.030 Uiso 1 1 calc R . .
C19 C 0.7362(3) -0.2175(5) 0.23067(14) 0.0292(7) Uani 1 1 d . . .
H19A H 0.6860 -0.3191 0.2151 0.044 Uiso 1 1 calc R . .
H19B H 0.6879 -0.1340 0.2548 0.044 Uiso 1 1 calc R . .
H19C H 0.8022 -0.2673 0.2563 0.044 Uiso 1 1 calc R . .
N1 N 0.9235(2) 0.1878(4) 0.27240(11) 0.0217(6) Uani 1 1 d . . .
H1 H 0.8467 0.1860 0.2800 0.026 Uiso 1 1 calc R . .
N2 N 0.9236(2) 0.4473(4) 0.32987(11) 0.0244(6) Uani 1 1 d . . .
H2 H 0.8483 0.4150 0.3337 0.029 Uiso 1 1 calc R . .
N3 N 1.0193(3) 1.1281(4) 0.44302(12) 0.0296(7) Uani 1 1 d . . .
O1 O 1.09832(16) 0.3471(3) 0.28838(9) 0.0265(5) Uani 1 1 d . . .
O2 O 0.9334(2) 1.2138(4) 0.46231(11) 0.0369(6) Uani 1 1 d . . .
O3 O 1.1222(2) 1.1872(4) 0.44696(12) 0.0431(7) Uani 1 1 d . . .
Fe1 Fe 0.91073(3) -0.19619(5) 0.117936(17) 0.01812(11) Uani 1 1 d . . .
C101 C 0.5408(3) 0.4026(4) 0.15429(13) 0.0194(7) Uani 1 1 d . . .
C102 C 0.4476(3) 0.5343(4) 0.16519(13) 0.0200(7) Uani 1 1 d . . .
C103 C 0.4104(3) 0.6072(4) 0.10782(15) 0.0244(7) Uani 1 1 d . . .
H103 H 0.3488 0.6962 0.1013 0.029 Uiso 1 1 calc R . .
C104 C 0.4784(3) 0.5281(5) 0.06186(15) 0.0261(7) Uani 1 1 d . . .
H104 H 0.4716 0.5551 0.0196 0.031 Uiso 1 1 calc R . .
C105 C 0.5591(3) 0.4000(5) 0.09052(14) 0.0244(7) Uani 1 1 d . . .
H105 H 0.6156 0.3255 0.0705 0.029 Uiso 1 1 calc R . .
C106 C 0.3251(3) 0.0856(4) 0.14063(14) 0.0229(7) Uani 1 1 d . . .
H106 H 0.3576 0.0210 0.1750 0.027 Uiso 1 1 calc R . .
C107 C 0.2346(3) 0.2222(4) 0.14151(14) 0.0222(7) Uani 1 1 d . . .
H107 H 0.1958 0.2646 0.1766 0.027 Uiso 1 1 calc R . .
C108 C 0.2117(3) 0.2848(5) 0.08128(13) 0.0229(7) Uani 1 1 d . . .
H108 H 0.1552 0.3766 0.0688 0.028 Uiso 1 1 calc R . .
C109 C 0.2887(3) 0.1850(4) 0.04251(14) 0.0209(7) Uani 1 1 d . . .
H109 H 0.2924 0.1986 -0.0003 0.025 Uiso 1 1 calc R . .
C110 C 0.3591(3) 0.0618(4) 0.07955(14) 0.0232(7) Uani 1 1 d . . .
H110 H 0.4180 -0.0214 0.0659 0.028 Uiso 1 1 calc R . .
C111 C 0.6131(2) 0.2876(5) 0.19893(12) 0.0223(7) Uani 1 1 d . . .
H11C H 0.6425 0.1764 0.1780 0.027 Uiso 1 1 calc R . .
H11D H 0.6838 0.3594 0.2136 0.027 Uiso 1 1 calc R . .
C112 C 0.5879(3) 0.2489(4) 0.30843(13) 0.0211(7) Uani 1 1 d . . .
C113 C 0.5190(3) 0.2291(4) 0.41447(14) 0.0215(7) Uani 1 1 d . . .
C114 C 0.6294(3) 0.2386(4) 0.44571(14) 0.0245(7) Uani 1 1 d . . .
H114 H 0.7012 0.2433 0.4239 0.029 Uiso 1 1 calc R . .
C115 C 0.6343(3) 0.2412(4) 0.50844(14) 0.0252(7) Uani 1 1 d . . .
H115 H 0.7095 0.2448 0.5300 0.030 Uiso 1 1 calc R . .
C116 C 0.5297(3) 0.2386(4) 0.53977(14) 0.0239(7) Uani 1 1 d . . .
C117 C 0.4189(3) 0.2295(4) 0.50959(14) 0.0251(7) Uani 1 1 d . . .
H117 H 0.3474 0.2266 0.5317 0.030 Uiso 1 1 calc R . .
C118 C 0.4143(3) 0.2248(4) 0.44754(14) 0.0258(7) Uani 1 1 d . . .
H118 H 0.3387 0.2186 0.4264 0.031 Uiso 1 1 calc R . .
C119 C 0.3982(3) 0.5920(5) 0.22521(15) 0.0310(8) Uani 1 1 d . . .
H11E H 0.3286 0.6724 0.2178 0.047 Uiso 1 1 calc R . .
H11F H 0.4599 0.6589 0.2491 0.047 Uiso 1 1 calc R . .
H11G H 0.3739 0.4822 0.2477 0.047 Uiso 1 1 calc R . .
N101 N 0.5450(2) 0.2306(3) 0.25090(11) 0.0226(6) Uani 1 1 d . . .
H101 H 0.4733 0.1826 0.2444 0.027 Uiso 1 1 calc R . .
N102 N 0.5032(2) 0.2228(4) 0.35146(11) 0.0252(6) Uani 1 1 d . . .
H102 H 0.4301 0.1992 0.3374 0.030 Uiso 1 1 calc R . .
N103 N 0.5353(2) 0.2495(4) 0.60605(12) 0.0323(7) Uani 1 1 d . . .
O101 O 0.69385(16) 0.2849(3) 0.32148(8) 0.0263(5) Uani 1 1 d . . .
O102 O 0.6334(2) 0.2692(4) 0.63232(9) 0.0413(7) Uani 1 1 d . . .
O103 O 0.4413(2) 0.2417(5) 0.63328(11) 0.0536(9) Uani 1 1 d . . .
Fe11 Fe 0.38751(3) 0.32899(5) 0.106801(16) 0.01692(11) Uani 1 1 d . . .
H21A H 0.268(3) -0.001(3) 0.2978(18) 0.058(14) Uiso 1 1 d D . .
H21B H 0.221(2) 0.176(5) 0.2868(18) 0.057(13) Uiso 1 1 d D . .
O201 O 0.2894(2) 0.1134(4) 0.29045(11) 0.0290(5) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.428(4) . ?
C1 C5 1.430(4) . ?
C1 C11 1.503(4) . ?
C1 Fe1 2.020(3) . ?
C2 C3 1.426(4) . ?
C2 C19 1.496(4) . ?
C2 Fe1 2.054(3) . ?
C3 C4 1.422(4) . ?
C3 Fe1 2.044(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(4) . ?
C4 Fe1 2.035(3) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.031(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.415(5) . ?
C6 C7 1.419(5) . ?
C6 Fe1 2.036(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(4) . ?
C7 Fe1 2.046(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(5) . ?
C8 Fe1 2.047(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(4) . ?
C9 Fe1 2.052(3) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.036(3) . ?
C10 H10 0.9500 . ?
C11 N1 1.465(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.237(3) . ?
C12 N1 1.345(4) . ?
C12 N2 1.381(4) . ?
C13 C14 1.391(4) . ?
C13 N2 1.395(4) . ?
C13 C18 1.395(4) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(4) . ?
C16 N3 1.461(4) . ?
C17 C18 1.376(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 O3 1.227(3) . ?
N3 O2 1.232(3) . ?
C101 C105 1.426(4) . ?
C101 C102 1.439(4) . ?
C101 C111 1.501(4) . ?
C101 Fe11 2.044(3) . ?
C102 C103 1.417(4) . ?
C102 C119 1.510(4) . ?
C102 Fe11 2.062(3) . ?
C103 C104 1.409(5) . ?
C103 Fe11 2.032(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.425(5) . ?
C104 Fe11 2.041(3) . ?
C104 H104 0.9500 . ?
C105 Fe11 2.030(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.415(4) . ?
C106 C110 1.421(4) . ?
C106 Fe11 2.046(3) . ?
C106 H106 0.9500 . ?
C107 C108 1.416(4) . ?
C107 Fe11 2.049(3) . ?
C107 H107 0.9500 . ?
C108 C109 1.430(4) . ?
C108 Fe11 2.049(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.426(4) . ?
C109 Fe11 2.048(3) . ?
C109 H109 0.9500 . ?
C110 Fe11 2.048(3) . ?
C110 H110 0.9500 . ?
C111 N101 1.457(4) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 O101 1.236(3) . ?
C112 N101 1.344(4) . ?
C112 N102 1.376(4) . ?
C113 C114 1.392(4) . ?
C113 N102 1.392(4) . ?
C113 C118 1.401(4) . ?
C114 C115 1.380(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.379(4) . ?
C115 H115 0.9500 . ?
C116 C117 1.385(4) . ?
C116 N103 1.460(4) . ?
C117 C118 1.365(4) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
N101 H101 0.8800 . ?
N102 H102 0.8800 . ?
N103 O102 1.228(3) . ?
N103 O103 1.230(3) . ?
O201 H21A 0.882(18) . ?
O201 H21B 0.889(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.3(2) . . ?
C2 C1 C11 125.9(3) . . ?
C5 C1 C11 125.7(3) . . ?
C2 C1 Fe1 70.78(16) . . ?
C5 C1 Fe1 69.75(16) . . ?
C11 C1 Fe1 125.2(2) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 C19 125.7(3) . . ?
C1 C2 C19 127.0(3) . . ?
C3 C2 Fe1 69.27(17) . . ?
C1 C2 Fe1 68.20(16) . . ?
C19 C2 Fe1 129.2(2) . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 Fe1 69.27(17) . . ?
C2 C3 Fe1 70.01(16) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.5 . . ?
C5 C4 C3 108.3(3) . . ?
C5 C4 Fe1 69.46(17) . . ?
C3 C4 Fe1 69.93(17) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.3 . . ?
C4 C5 C1 107.7(3) . . ?
C4 C5 Fe1 69.81(17) . . ?
C1 C5 Fe1 68.91(17) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 126.7 . . ?
C10 C6 C7 108.1(3) . . ?
C10 C6 Fe1 69.67(18) . . ?
C7 C6 Fe1 70.04(18) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 125.9 . . ?
C8 C7 C6 107.5(3) . . ?
C8 C7 Fe1 69.80(18) . . ?
C6 C7 Fe1 69.26(19) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 126.3 . . ?
C7 C8 C9 108.4(3) . . ?
C7 C8 Fe1 69.74(18) . . ?
C9 C8 Fe1 69.92(18) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 126.1 . . ?
C10 C9 C8 107.6(3) . . ?
C10 C9 Fe1 69.19(18) . . ?
C8 C9 Fe1 69.52(18) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Fe1 C9 H9 126.7 . . ?
C9 C10 C6 108.3(3) . . ?
C9 C10 Fe1 70.42(18) . . ?
C6 C10 Fe1 69.65(19) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 125.7 . . ?
N1 C11 C1 111.0(2) . . ?
N1 C11 H11A 109.4 . . ?
C1 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C1 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O1 C12 N1 124.4(3) . . ?
O1 C12 N2 123.2(3) . . ?
N1 C12 N2 112.4(2) . . ?
C14 C13 N2 125.1(3) . . ?
C14 C13 C18 119.4(3) . . ?
N2 C13 C18 115.6(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 N3 119.8(3) . . ?
C17 C16 N3 118.9(3) . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C13 121.7(3) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 N1 C11 124.3(2) . . ?
C12 N1 H1 117.9 . . ?
C11 N1 H1 117.9 . . ?
C12 N2 C13 130.5(3) . . ?
C12 N2 H2 114.7 . . ?
C13 N2 H2 114.7 . . ?
O3 N3 O2 122.7(3) . . ?
O3 N3 C16 118.8(3) . . ?
O2 N3 C16 118.5(3) . . ?
C1 Fe1 C5 41.34(12) . . ?
C1 Fe1 C4 69.02(12) . . ?
C5 Fe1 C4 40.73(12) . . ?
C1 Fe1 C6 105.18(13) . . ?
C5 Fe1 C6 121.71(13) . . ?
C4 Fe1 C6 158.89(14) . . ?
C1 Fe1 C10 119.73(13) . . ?
C5 Fe1 C10 105.62(14) . . ?
C4 Fe1 C10 123.24(13) . . ?
C6 Fe1 C10 40.68(13) . . ?
C1 Fe1 C3 68.84(12) . . ?
C5 Fe1 C3 68.72(12) . . ?
C4 Fe1 C3 40.80(12) . . ?
C6 Fe1 C3 157.84(14) . . ?
C10 Fe1 C3 160.91(13) . . ?
C1 Fe1 C7 122.55(12) . . ?
C5 Fe1 C7 158.85(14) . . ?
C4 Fe1 C7 159.32(13) . . ?
C6 Fe1 C7 40.70(14) . . ?
C10 Fe1 C7 68.42(14) . . ?
C3 Fe1 C7 123.33(14) . . ?
C1 Fe1 C8 160.28(13) . . ?
C5 Fe1 C8 158.02(13) . . ?
C4 Fe1 C8 123.82(12) . . ?
C6 Fe1 C8 68.12(13) . . ?
C10 Fe1 C8 68.09(14) . . ?
C3 Fe1 C8 109.97(12) . . ?
C7 Fe1 C8 40.45(12) . . ?
C1 Fe1 C9 156.09(13) . . ?
C5 Fe1 C9 121.15(13) . . ?
C4 Fe1 C9 108.46(13) . . ?
C6 Fe1 C9 68.18(13) . . ?
C10 Fe1 C9 40.39(13) . . ?
C3 Fe1 C9 125.74(12) . . ?
C7 Fe1 C9 68.28(13) . . ?
C8 Fe1 C9 40.55(13) . . ?
C1 Fe1 C2 41.02(11) . . ?
C5 Fe1 C2 69.10(12) . . ?
C4 Fe1 C2 68.77(12) . . ?
C6 Fe1 C2 120.96(13) . . ?
C10 Fe1 C2 156.12(12) . . ?
C3 Fe1 C2 40.72(11) . . ?
C7 Fe1 C2 107.68(13) . . ?
C8 Fe1 C2 125.19(13) . . ?
C9 Fe1 C2 162.08(12) . . ?
C105 C101 C102 107.7(3) . . ?
C105 C101 C111 122.9(3) . . ?
C102 C101 C111 129.4(3) . . ?
C105 C101 Fe11 68.98(17) . . ?
C102 C101 Fe11 70.14(16) . . ?
C111 C101 Fe11 127.6(2) . . ?
C103 C102 C101 106.8(3) . . ?
C103 C102 C119 124.9(3) . . ?
C101 C102 C119 128.3(3) . . ?
C103 C102 Fe11 68.62(17) . . ?
C101 C102 Fe11 68.83(16) . . ?
C119 C102 Fe11 128.6(2) . . ?
C104 C103 C102 109.9(3) . . ?
C104 C103 Fe11 70.08(19) . . ?
C102 C103 Fe11 70.89(18) . . ?
C104 C103 H103 125.1 . . ?
C102 C103 H103 125.1 . . ?
Fe11 C103 H103 125.5 . . ?
C103 C104 C105 107.2(3) . . ?
C103 C104 Fe11 69.44(18) . . ?
C105 C104 Fe11 69.11(18) . . ?
C103 C104 H104 126.4 . . ?
C105 C104 H104 126.4 . . ?
Fe11 C104 H104 126.6 . . ?
C104 C105 C101 108.4(3) . . ?
C104 C105 Fe11 69.90(18) . . ?
C101 C105 Fe11 70.05(17) . . ?
C104 C105 H105 125.8 . . ?
C101 C105 H105 125.8 . . ?
Fe11 C105 H105 125.8 . . ?
C107 C106 C110 108.3(3) . . ?
C107 C106 Fe11 69.88(17) . . ?
C110 C106 Fe11 69.76(17) . . ?
C107 C106 H106 125.9 . . ?
C110 C106 H106 125.9 . . ?
Fe11 C106 H106 126.1 . . ?
C106 C107 C108 108.4(3) . . ?
C106 C107 Fe11 69.69(17) . . ?
C108 C107 Fe11 69.78(17) . . ?
C106 C107 H107 125.8 . . ?
C108 C107 H107 125.8 . . ?
Fe11 C107 H107 126.3 . . ?
C107 C108 C109 107.7(3) . . ?
C107 C108 Fe11 69.80(16) . . ?
C109 C108 Fe11 69.53(16) . . ?
C107 C108 H108 126.1 . . ?
C109 C108 H108 126.1 . . ?
Fe11 C108 H108 126.1 . . ?
C110 C109 C108 107.8(3) . . ?
C110 C109 Fe11 69.65(17) . . ?
C108 C109 Fe11 69.60(16) . . ?
C110 C109 H109 126.1 . . ?
C108 C109 H109 126.1 . . ?
Fe11 C109 H109 126.2 . . ?
C106 C110 C109 107.7(3) . . ?
C106 C110 Fe11 69.63(17) . . ?
C109 C110 Fe11 69.61(17) . . ?
C106 C110 H110 126.2 . . ?
C109 C110 H110 126.2 . . ?
Fe11 C110 H110 126.2 . . ?
N101 C111 C101 112.8(2) . . ?
N101 C111 H11C 109.0 . . ?
C101 C111 H11C 109.0 . . ?
N101 C111 H11D 109.0 . . ?
C101 C111 H11D 109.0 . . ?
H11C C111 H11D 107.8 . . ?
O101 C112 N101 123.0(3) . . ?
O101 C112 N102 123.1(3) . . ?
N101 C112 N102 113.9(2) . . ?
C114 C113 N102 124.8(3) . . ?
C114 C113 C118 119.1(3) . . ?
N102 C113 C118 116.1(3) . . ?
C115 C114 C113 119.8(3) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C116 C115 C114 119.8(3) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C115 C116 C117 121.3(3) . . ?
C115 C116 N103 119.5(3) . . ?
C117 C116 N103 119.1(3) . . ?
C118 C117 C116 118.8(3) . . ?
C118 C117 H117 120.6 . . ?
C116 C117 H117 120.6 . . ?
C117 C118 C113 121.2(3) . . ?
C117 C118 H118 119.4 . . ?
C113 C118 H118 119.4 . . ?
C102 C119 H11E 109.5 . . ?
C102 C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C102 C119 H11G 109.5 . . ?
H11E C119 H11G 109.5 . . ?
H11F C119 H11G 109.5 . . ?
C112 N101 C111 122.2(2) . . ?
C112 N101 H101 118.9 . . ?
C111 N101 H101 118.9 . . ?
C112 N102 C113 128.1(2) . . ?
C112 N102 H102 116.0 . . ?
C113 N102 H102 116.0 . . ?
O102 N103 O103 122.6(3) . . ?
O102 N103 C116 118.8(3) . . ?
O103 N103 C116 118.6(3) . . ?
C105 Fe11 C103 68.36(13) . . ?
C105 Fe11 C104 40.99(13) . . ?
C103 Fe11 C104 40.48(13) . . ?
C105 Fe11 C101 40.97(12) . . ?
C103 Fe11 C101 68.46(12) . . ?
C104 Fe11 C101 68.96(12) . . ?
C105 Fe11 C106 128.27(13) . . ?
C103 Fe11 C106 153.53(13) . . ?
C104 Fe11 C106 165.41(14) . . ?
C101 Fe11 C106 109.21(12) . . ?
C105 Fe11 C109 119.71(13) . . ?
C103 Fe11 C109 125.26(12) . . ?
C104 Fe11 C109 106.87(12) . . ?
C101 Fe11 C109 155.00(12) . . ?
C106 Fe11 C109 68.31(12) . . ?
C105 Fe11 C110 108.98(14) . . ?
C103 Fe11 C110 163.55(13) . . ?
C104 Fe11 C110 126.93(13) . . ?
C101 Fe11 C110 120.95(12) . . ?
C106 Fe11 C110 40.61(12) . . ?
C109 Fe11 C110 40.74(12) . . ?
C105 Fe11 C108 153.36(12) . . ?
C103 Fe11 C108 106.10(13) . . ?
C104 Fe11 C108 117.83(12) . . ?
C101 Fe11 C108 163.34(12) . . ?
C106 Fe11 C108 68.21(12) . . ?
C109 Fe11 C108 40.88(12) . . ?
C110 Fe11 C108 68.59(13) . . ?
C105 Fe11 C107 165.39(12) . . ?
C103 Fe11 C107 118.49(13) . . ?
C104 Fe11 C107 152.18(13) . . ?
C101 Fe11 C107 127.04(12) . . ?
C106 Fe11 C107 40.43(12) . . ?
C109 Fe11 C107 68.27(12) . . ?
C110 Fe11 C107 68.26(13) . . ?
C108 Fe11 C107 40.42(11) . . ?
C105 Fe11 C102 68.85(13) . . ?
C103 Fe11 C102 40.49(12) . . ?
C104 Fe11 C102 68.64(13) . . ?
C101 Fe11 C102 41.03(12) . . ?
C106 Fe11 C102 120.15(12) . . ?
C109 Fe11 C102 162.37(12) . . ?
C110 Fe11 C102 155.22(13) . . ?
C108 Fe11 C102 124.80(12) . . ?
C107 Fe11 C102 107.28(12) . . ?
H21A O201 H21B 105(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.4(3) . . . . ?
C11 C1 C2 C3 -178.5(3) . . . . ?
Fe1 C1 C2 C3 -58.5(2) . . . . ?
C5 C1 C2 C19 -176.7(3) . . . . ?
C11 C1 C2 C19 3.4(5) . . . . ?
Fe1 C1 C2 C19 123.4(3) . . . . ?
C5 C1 C2 Fe1 59.9(2) . . . . ?
C11 C1 C2 Fe1 -120.0(3) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C19 C2 C3 C4 177.1(3) . . . . ?
Fe1 C2 C3 C4 -58.8(2) . . . . ?
C1 C2 C3 Fe1 57.8(2) . . . . ?
C19 C2 C3 Fe1 -124.1(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
Fe1 C3 C4 C5 -59.0(2) . . . . ?
C2 C3 C4 Fe1 59.3(2) . . . . ?
C3 C4 C5 C1 0.7(3) . . . . ?
Fe1 C4 C5 C1 -58.7(2) . . . . ?
C3 C4 C5 Fe1 59.3(2) . . . . ?
C2 C1 C5 C4 -1.3(3) . . . . ?
C11 C1 C5 C4 178.6(3) . . . . ?
Fe1 C1 C5 C4 59.2(2) . . . . ?
C2 C1 C5 Fe1 -60.5(2) . . . . ?
C11 C1 C5 Fe1 119.4(3) . . . . ?
C10 C6 C7 C8 0.1(4) . . . . ?
Fe1 C6 C7 C8 59.5(2) . . . . ?
C10 C6 C7 Fe1 -59.5(2) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
Fe1 C7 C8 C9 59.4(2) . . . . ?
C6 C7 C8 Fe1 -59.2(2) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
Fe1 C8 C9 C10 58.9(2) . . . . ?
C7 C8 C9 Fe1 -59.3(2) . . . . ?
C8 C9 C10 C6 0.5(4) . . . . ?
Fe1 C9 C10 C6 59.6(2) . . . . ?
C8 C9 C10 Fe1 -59.1(2) . . . . ?
C7 C6 C10 C9 -0.3(4) . . . . ?
Fe1 C6 C10 C9 -60.0(2) . . . . ?
C7 C6 C10 Fe1 59.7(2) . . . . ?
C2 C1 C11 N1 -85.4(4) . . . . ?
C5 C1 C11 N1 94.7(3) . . . . ?
Fe1 C1 C11 N1 -176.2(2) . . . . ?
N2 C13 C14 C15 177.4(3) . . . . ?
C18 C13 C14 C15 -1.0(4) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C16 N3 -179.5(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
N3 C16 C17 C18 179.4(3) . . . . ?
C16 C17 C18 C13 -0.2(4) . . . . ?
C14 C13 C18 C17 0.9(5) . . . . ?
N2 C13 C18 C17 -177.7(3) . . . . ?
O1 C12 N1 C11 1.4(5) . . . . ?
N2 C12 N1 C11 179.6(2) . . . . ?
C1 C11 N1 C12 -135.6(3) . . . . ?
O1 C12 N2 C13 2.6(5) . . . . ?
N1 C12 N2 C13 -175.5(3) . . . . ?
C14 C13 N2 C12 -4.4(5) . . . . ?
C18 C13 N2 C12 174.1(3) . . . . ?
C15 C16 N3 O3 -2.8(4) . . . . ?
C17 C16 N3 O3 177.5(3) . . . . ?
C15 C16 N3 O2 177.1(3) . . . . ?
C17 C16 N3 O2 -2.6(4) . . . . ?
C2 C1 Fe1 C5 118.9(2) . . . . ?
C11 C1 Fe1 C5 -120.1(3) . . . . ?
C2 C1 Fe1 C4 81.37(18) . . . . ?
C5 C1 Fe1 C4 -37.55(18) . . . . ?
C11 C1 Fe1 C4 -157.7(3) . . . . ?
C2 C1 Fe1 C6 -120.01(19) . . . . ?
C5 C1 Fe1 C6 121.07(19) . . . . ?
C11 C1 Fe1 C6 1.0(3) . . . . ?
C2 C1 Fe1 C10 -161.43(17) . . . . ?
C5 C1 Fe1 C10 79.7(2) . . . . ?
C11 C1 Fe1 C10 -40.5(3) . . . . ?
C2 C1 Fe1 C3 37.51(17) . . . . ?
C5 C1 Fe1 C3 -81.42(19) . . . . ?
C11 C1 Fe1 C3 158.5(3) . . . . ?
C2 C1 Fe1 C7 -79.4(2) . . . . ?
C5 C1 Fe1 C7 161.7(2) . . . . ?
C11 C1 Fe1 C7 41.6(3) . . . . ?
C2 C1 Fe1 C8 -52.8(4) . . . . ?
C5 C1 Fe1 C8 -171.7(3) . . . . ?
C11 C1 Fe1 C8 68.2(5) . . . . ?
C2 C1 Fe1 C9 169.7(3) . . . . ?
C5 C1 Fe1 C9 50.8(4) . . . . ?
C11 C1 Fe1 C9 -69.3(4) . . . . ?
C5 C1 Fe1 C2 -118.9(2) . . . . ?
C11 C1 Fe1 C2 121.0(3) . . . . ?
C4 C5 Fe1 C1 -119.3(3) . . . . ?
C1 C5 Fe1 C4 119.3(3) . . . . ?
C4 C5 Fe1 C6 164.37(19) . . . . ?
C1 C5 Fe1 C6 -76.3(2) . . . . ?
C4 C5 Fe1 C10 123.21(19) . . . . ?
C1 C5 Fe1 C10 -117.50(19) . . . . ?
C4 C5 Fe1 C3 -37.56(18) . . . . ?
C1 C5 Fe1 C3 81.74(19) . . . . ?
C4 C5 Fe1 C7 -166.4(3) . . . . ?
C1 C5 Fe1 C7 -47.1(4) . . . . ?
C4 C5 Fe1 C8 53.2(4) . . . . ?
C1 C5 Fe1 C8 172.5(3) . . . . ?
C4 C5 Fe1 C9 82.2(2) . . . . ?
C1 C5 Fe1 C9 -158.46(18) . . . . ?
C4 C5 Fe1 C2 -81.34(19) . . . . ?
C1 C5 Fe1 C2 37.95(17) . . . . ?
C5 C4 Fe1 C1 38.10(18) . . . . ?
C3 C4 Fe1 C1 -81.52(18) . . . . ?
C3 C4 Fe1 C5 -119.6(2) . . . . ?
C5 C4 Fe1 C6 -39.5(4) . . . . ?
C3 C4 Fe1 C6 -159.1(3) . . . . ?
C5 C4 Fe1 C10 -74.5(2) . . . . ?
C3 C4 Fe1 C10 165.92(17) . . . . ?
C5 C4 Fe1 C3 119.6(2) . . . . ?
C5 C4 Fe1 C7 166.1(3) . . . . ?
C3 C4 Fe1 C7 46.5(4) . . . . ?
C5 C4 Fe1 C8 -158.84(19) . . . . ?
C3 C4 Fe1 C8 81.5(2) . . . . ?
C5 C4 Fe1 C9 -116.62(19) . . . . ?
C3 C4 Fe1 C9 123.76(18) . . . . ?
C5 C4 Fe1 C2 82.21(19) . . . . ?
C3 C4 Fe1 C2 -37.41(17) . . . . ?
C10 C6 Fe1 C1 -118.2(2) . . . . ?
C7 C6 Fe1 C1 122.6(2) . . . . ?
C10 C6 Fe1 C5 -76.5(2) . . . . ?
C7 C6 Fe1 C5 164.33(19) . . . . ?
C10 C6 Fe1 C4 -47.3(4) . . . . ?
C7 C6 Fe1 C4 -166.5(3) . . . . ?
C7 C6 Fe1 C10 -119.2(3) . . . . ?
C10 C6 Fe1 C3 170.8(3) . . . . ?
C7 C6 Fe1 C3 51.6(4) . . . . ?
C10 C6 Fe1 C7 119.2(3) . . . . ?
C10 C6 Fe1 C8 81.4(2) . . . . ?
C7 C6 Fe1 C8 -37.77(19) . . . . ?
C10 C6 Fe1 C9 37.5(2) . . . . ?
C7 C6 Fe1 C9 -81.6(2) . . . . ?
C10 C6 Fe1 C2 -159.71(19) . . . . ?
C7 C6 Fe1 C2 81.1(2) . . . . ?
C9 C10 Fe1 C1 -162.45(19) . . . . ?
C6 C10 Fe1 C1 78.4(2) . . . . ?
C9 C10 Fe1 C5 -120.0(2) . . . . ?
C6 C10 Fe1 C5 120.8(2) . . . . ?
C9 C10 Fe1 C4 -79.3(2) . . . . ?
C6 C10 Fe1 C4 161.55(19) . . . . ?
C9 C10 Fe1 C6 119.2(3) . . . . ?
C9 C10 Fe1 C3 -50.2(5) . . . . ?
C6 C10 Fe1 C3 -169.4(4) . . . . ?
C9 C10 Fe1 C7 81.4(2) . . . . ?
C6 C10 Fe1 C7 -37.8(2) . . . . ?
C9 C10 Fe1 C8 37.7(2) . . . . ?
C6 C10 Fe1 C8 -81.5(2) . . . . ?
C6 C10 Fe1 C9 -119.2(3) . . . . ?
C9 C10 Fe1 C2 166.5(3) . . . . ?
C6 C10 Fe1 C2 47.3(4) . . . . ?
C4 C3 Fe1 C1 82.00(18) . . . . ?
C2 C3 Fe1 C1 -37.77(17) . . . . ?
C4 C3 Fe1 C5 37.50(17) . . . . ?
C2 C3 Fe1 C5 -82.28(18) . . . . ?
C2 C3 Fe1 C4 -119.8(2) . . . . ?
C4 C3 Fe1 C6 160.1(3) . . . . ?
C2 C3 Fe1 C6 40.3(4) . . . . ?
C4 C3 Fe1 C10 -38.5(5) . . . . ?
C2 C3 Fe1 C10 -158.3(4) . . . . ?
C4 C3 Fe1 C7 -162.15(17) . . . . ?
C2 C3 Fe1 C7 78.1(2) . . . . ?
C4 C3 Fe1 C8 -119.04(18) . . . . ?
C2 C3 Fe1 C8 121.18(18) . . . . ?
C4 C3 Fe1 C9 -76.3(2) . . . . ?
C2 C3 Fe1 C9 163.92(18) . . . . ?
C4 C3 Fe1 C2 119.8(2) . . . . ?
C8 C7 Fe1 C1 166.55(18) . . . . ?
C6 C7 Fe1 C1 -74.6(2) . . . . ?
C8 C7 Fe1 C5 -158.4(3) . . . . ?
C6 C7 Fe1 C5 -39.6(5) . . . . ?
C8 C7 Fe1 C4 47.3(4) . . . . ?
C6 C7 Fe1 C4 166.2(3) . . . . ?
C8 C7 Fe1 C6 -118.8(3) . . . . ?
C8 C7 Fe1 C10 -81.1(2) . . . . ?
C6 C7 Fe1 C10 37.7(2) . . . . ?
C8 C7 Fe1 C3 81.9(2) . . . . ?
C6 C7 Fe1 C3 -159.27(19) . . . . ?
C6 C7 Fe1 C8 118.8(3) . . . . ?
C8 C7 Fe1 C9 -37.50(19) . . . . ?
C6 C7 Fe1 C9 81.4(2) . . . . ?
C8 C7 Fe1 C2 123.94(19) . . . . ?
C6 C7 Fe1 C2 -117.2(2) . . . . ?
C7 C8 Fe1 C1 -35.5(4) . . . . ?
C9 C8 Fe1 C1 -155.1(3) . . . . ?
C7 C8 Fe1 C5 159.2(3) . . . . ?
C9 C8 Fe1 C5 39.7(4) . . . . ?
C7 C8 Fe1 C4 -161.79(19) . . . . ?
C9 C8 Fe1 C4 78.7(2) . . . . ?
C7 C8 Fe1 C6 38.0(2) . . . . ?
C9 C8 Fe1 C6 -81.6(2) . . . . ?
C7 C8 Fe1 C10 82.0(2) . . . . ?
C9 C8 Fe1 C10 -37.57(18) . . . . ?
C7 C8 Fe1 C3 -118.4(2) . . . . ?
C9 C8 Fe1 C3 122.09(19) . . . . ?
C9 C8 Fe1 C7 -119.6(3) . . . . ?
C7 C8 Fe1 C9 119.6(3) . . . . ?
C7 C8 Fe1 C2 -75.3(2) . . . . ?
C9 C8 Fe1 C2 165.16(17) . . . . ?
C10 C9 Fe1 C1 40.3(4) . . . . ?
C8 C9 Fe1 C1 159.5(3) . . . . ?
C10 C9 Fe1 C5 77.0(2) . . . . ?
C8 C9 Fe1 C5 -163.80(17) . . . . ?
C10 C9 Fe1 C4 120.0(2) . . . . ?
C8 C9 Fe1 C4 -120.83(18) . . . . ?
C10 C9 Fe1 C6 -37.8(2) . . . . ?
C8 C9 Fe1 C6 81.4(2) . . . . ?
C8 C9 Fe1 C10 119.2(3) . . . . ?
C10 C9 Fe1 C3 161.98(19) . . . . ?
C8 C9 Fe1 C3 -78.8(2) . . . . ?
C10 C9 Fe1 C7 -81.8(2) . . . . ?
C8 C9 Fe1 C7 37.41(18) . . . . ?
C10 C9 Fe1 C8 -119.2(3) . . . . ?
C10 C9 Fe1 C2 -162.1(4) . . . . ?
C8 C9 Fe1 C2 -42.9(5) . . . . ?
C3 C2 Fe1 C1 119.5(2) . . . . ?
C19 C2 Fe1 C1 -120.7(3) . . . . ?
C3 C2 Fe1 C5 81.26(19) . . . . ?
C1 C2 Fe1 C5 -38.23(17) . . . . ?
C19 C2 Fe1 C5 -158.9(3) . . . . ?
C3 C2 Fe1 C4 37.47(18) . . . . ?
C1 C2 Fe1 C4 -82.03(18) . . . . ?
C19 C2 Fe1 C4 157.3(3) . . . . ?
C3 C2 Fe1 C6 -163.46(19) . . . . ?
C1 C2 Fe1 C6 77.0(2) . . . . ?
C19 C2 Fe1 C6 -43.7(3) . . . . ?
C3 C2 Fe1 C10 162.6(3) . . . . ?
C1 C2 Fe1 C10 43.1(4) . . . . ?
C19 C2 Fe1 C10 -77.6(4) . . . . ?
C1 C2 Fe1 C3 -119.5(2) . . . . ?
C19 C2 Fe1 C3 119.8(3) . . . . ?
C3 C2 Fe1 C7 -120.90(19) . . . . ?
C1 C2 Fe1 C7 119.60(18) . . . . ?
C19 C2 Fe1 C7 -1.1(3) . . . . ?
C3 C2 Fe1 C8 -79.7(2) . . . . ?
C1 C2 Fe1 C8 160.80(17) . . . . ?
C19 C2 Fe1 C8 40.1(3) . . . . ?
C3 C2 Fe1 C9 -46.9(5) . . . . ?
C1 C2 Fe1 C9 -166.4(4) . . . . ?
C19 C2 Fe1 C9 72.9(5) . . . . ?
C105 C101 C102 C103 0.7(3) . . . . ?
C111 C101 C102 C103 178.8(3) . . . . ?
Fe11 C101 C102 C103 -58.3(2) . . . . ?
C105 C101 C102 C119 -177.9(3) . . . . ?
C111 C101 C102 C119 0.2(5) . . . . ?
Fe11 C101 C102 C119 123.1(3) . . . . ?
C105 C101 C102 Fe11 59.0(2) . . . . ?
C111 C101 C102 Fe11 -122.9(3) . . . . ?
C101 C102 C103 C104 -1.0(3) . . . . ?
C119 C102 C103 C104 177.6(3) . . . . ?
Fe11 C102 C103 C104 -59.4(2) . . . . ?
C101 C102 C103 Fe11 58.4(2) . . . . ?
C119 C102 C103 Fe11 -122.9(3) . . . . ?
C102 C103 C104 C105 0.9(4) . . . . ?
Fe11 C103 C104 C105 -59.0(2) . . . . ?
C102 C103 C104 Fe11 59.9(2) . . . . ?
C103 C104 C105 C101 -0.5(4) . . . . ?
Fe11 C104 C105 C101 -59.7(2) . . . . ?
C103 C104 C105 Fe11 59.2(2) . . . . ?
C102 C101 C105 C104 -0.1(3) . . . . ?
C111 C101 C105 C104 -178.3(3) . . . . ?
Fe11 C101 C105 C104 59.6(2) . . . . ?
C102 C101 C105 Fe11 -59.7(2) . . . . ?
C111 C101 C105 Fe11 122.1(3) . . . . ?
C110 C106 C107 C108 -0.2(3) . . . . ?
Fe11 C106 C107 C108 59.2(2) . . . . ?
C110 C106 C107 Fe11 -59.4(2) . . . . ?
C106 C107 C108 C109 0.2(3) . . . . ?
Fe11 C107 C108 C109 59.4(2) . . . . ?
C106 C107 C108 Fe11 -59.2(2) . . . . ?
C107 C108 C109 C110 -0.2(3) . . . . ?
Fe11 C108 C109 C110 59.4(2) . . . . ?
C107 C108 C109 Fe11 -59.57(19) . . . . ?
C107 C106 C110 C109 0.0(3) . . . . ?
Fe11 C106 C110 C109 -59.4(2) . . . . ?
C107 C106 C110 Fe11 59.5(2) . . . . ?
C108 C109 C110 C106 0.1(3) . . . . ?
Fe11 C109 C110 C106 59.4(2) . . . . ?
C108 C109 C110 Fe11 -59.3(2) . . . . ?
C105 C101 C111 N101 -148.1(3) . . . . ?
C102 C101 C111 N101 34.1(4) . . . . ?
Fe11 C101 C111 N101 -60.4(3) . . . . ?
N102 C113 C114 C115 -179.0(3) . . . . ?
C118 C113 C114 C115 0.9(5) . . . . ?
C113 C114 C115 C116 -1.5(5) . . . . ?
C114 C115 C116 C117 1.3(5) . . . . ?
C114 C115 C116 N103 -177.4(3) . . . . ?
C115 C116 C117 C118 -0.6(5) . . . . ?
N103 C116 C117 C118 178.1(3) . . . . ?
C116 C117 C118 C113 0.0(5) . . . . ?
C114 C113 C118 C117 -0.1(5) . . . . ?
N102 C113 C118 C117 179.7(3) . . . . ?
O101 C112 N101 C111 -12.6(5) . . . . ?
N102 C112 N101 C111 167.7(3) . . . . ?
C101 C111 N101 C112 -131.9(3) . . . . ?
O101 C112 N102 C113 -0.8(5) . . . . ?
N101 C112 N102 C113 178.9(3) . . . . ?
C114 C113 N102 C112 -9.4(5) . . . . ?
C118 C113 N102 C112 170.8(3) . . . . ?
C115 C116 N103 O102 3.3(5) . . . . ?
C117 C116 N103 O102 -175.5(3) . . . . ?
C115 C116 N103 O103 -178.0(3) . . . . ?
C117 C116 N103 O103 3.3(5) . . . . ?
C104 C105 Fe11 C103 -37.72(19) . . . . ?
C101 C105 Fe11 C103 81.64(19) . . . . ?
C101 C105 Fe11 C104 119.4(3) . . . . ?
C104 C105 Fe11 C101 -119.4(3) . . . . ?
C104 C105 Fe11 C106 166.26(19) . . . . ?
C101 C105 Fe11 C106 -74.4(2) . . . . ?
C104 C105 Fe11 C109 81.5(2) . . . . ?
C101 C105 Fe11 C109 -159.11(17) . . . . ?
C104 C105 Fe11 C110 124.95(19) . . . . ?
C101 C105 Fe11 C110 -115.69(18) . . . . ?
C104 C105 Fe11 C108 45.1(4) . . . . ?
C101 C105 Fe11 C108 164.4(3) . . . . ?
C104 C105 Fe11 C107 -158.5(5) . . . . ?
C101 C105 Fe11 C107 -39.2(6) . . . . ?
C104 C105 Fe11 C102 -81.4(2) . . . . ?
C101 C105 Fe11 C102 38.00(18) . . . . ?
C104 C103 Fe11 C105 38.19(18) . . . . ?
C102 C103 Fe11 C105 -82.34(19) . . . . ?
C102 C103 Fe11 C104 -120.5(3) . . . . ?
C104 C103 Fe11 C101 82.41(19) . . . . ?
C102 C103 Fe11 C101 -38.12(18) . . . . ?
C104 C103 Fe11 C106 172.5(2) . . . . ?
C102 C103 Fe11 C106 51.9(3) . . . . ?
C104 C103 Fe11 C109 -73.7(2) . . . . ?
C102 C103 Fe11 C109 165.79(17) . . . . ?
C104 C103 Fe11 C110 -45.6(5) . . . . ?
C102 C103 Fe11 C110 -166.1(4) . . . . ?
C104 C103 Fe11 C108 -114.24(18) . . . . ?
C102 C103 Fe11 C108 125.23(18) . . . . ?
C104 C103 Fe11 C107 -156.08(18) . . . . ?
C102 C103 Fe11 C107 83.4(2) . . . . ?
C104 C103 Fe11 C102 120.5(3) . . . . ?
C103 C104 Fe11 C105 -118.8(3) . . . . ?
C105 C104 Fe11 C103 118.8(3) . . . . ?
C103 C104 Fe11 C101 -81.07(19) . . . . ?
C105 C104 Fe11 C101 37.75(18) . . . . ?
C103 C104 Fe11 C106 -166.6(4) . . . . ?
C105 C104 Fe11 C106 -47.8(5) . . . . ?
C103 C104 Fe11 C109 125.03(18) . . . . ?
C105 C104 Fe11 C109 -116.15(19) . . . . ?
C103 C104 Fe11 C110 165.3(2) . . . . ?
C105 C104 Fe11 C110 -75.8(2) . . . . ?
C103 C104 Fe11 C108 82.2(2) . . . . ?
C105 C104 Fe11 C108 -158.97(18) . . . . ?
C103 C104 Fe11 C107 49.8(3) . . . . ?
C105 C104 Fe11 C107 168.6(2) . . . . ?
C103 C104 Fe11 C102 -36.91(18) . . . . ?
C105 C104 Fe11 C102 81.91(19) . . . . ?
C102 C101 Fe11 C105 119.0(3) . . . . ?
C111 C101 Fe11 C105 -116.1(3) . . . . ?
C105 C101 Fe11 C103 -81.4(2) . . . . ?
C102 C101 Fe11 C103 37.64(18) . . . . ?
C111 C101 Fe11 C103 162.6(3) . . . . ?
C105 C101 Fe11 C104 -37.8(2) . . . . ?
C102 C101 Fe11 C104 81.2(2) . . . . ?
C111 C101 Fe11 C104 -153.8(3) . . . . ?
C105 C101 Fe11 C106 126.80(19) . . . . ?
C102 C101 Fe11 C106 -114.20(19) . . . . ?
C111 C101 Fe11 C106 10.7(3) . . . . ?
C105 C101 Fe11 C109 47.1(4) . . . . ?
C102 C101 Fe11 C109 166.1(3) . . . . ?
C111 C101 Fe11 C109 -69.0(4) . . . . ?
C105 C101 Fe11 C110 83.6(2) . . . . ?
C102 C101 Fe11 C110 -157.45(18) . . . . ?
C111 C101 Fe11 C110 -32.5(3) . . . . ?
C105 C101 Fe11 C108 -155.1(4) . . . . ?
C102 C101 Fe11 C108 -36.1(5) . . . . ?
C111 C101 Fe11 C108 88.8(5) . . . . ?
C105 C101 Fe11 C107 168.48(19) . . . . ?
C102 C101 Fe11 C107 -72.5(2) . . . . ?
C111 C101 Fe11 C107 52.4(3) . . . . ?
C105 C101 Fe11 C102 -119.0(3) . . . . ?
C111 C101 Fe11 C102 124.9(3) . . . . ?
C107 C106 Fe11 C105 167.04(18) . . . . ?
C110 C106 Fe11 C105 -73.5(2) . . . . ?
C107 C106 Fe11 C103 45.0(3) . . . . ?
C110 C106 Fe11 C103 164.4(3) . . . . ?
C107 C106 Fe11 C104 -154.7(4) . . . . ?
C110 C106 Fe11 C104 -35.3(5) . . . . ?
C107 C106 Fe11 C101 125.08(18) . . . . ?
C110 C106 Fe11 C101 -115.49(19) . . . . ?
C107 C106 Fe11 C109 -81.51(19) . . . . ?
C110 C106 Fe11 C109 37.92(19) . . . . ?
C107 C106 Fe11 C110 -119.4(3) . . . . ?
C107 C106 Fe11 C108 -37.35(17) . . . . ?
C110 C106 Fe11 C108 82.08(19) . . . . ?
C110 C106 Fe11 C107 119.4(3) . . . . ?
C107 C106 Fe11 C102 81.2(2) . . . . ?
C110 C106 Fe11 C102 -159.32(18) . . . . ?
C110 C109 Fe11 C105 84.9(2) . . . . ?
C108 C109 Fe11 C105 -155.97(18) . . . . ?
C110 C109 Fe11 C103 168.21(19) . . . . ?
C108 C109 Fe11 C103 -72.7(2) . . . . ?
C110 C109 Fe11 C104 127.6(2) . . . . ?
C108 C109 Fe11 C104 -113.28(19) . . . . ?
C110 C109 Fe11 C101 51.3(4) . . . . ?
C108 C109 Fe11 C101 170.5(3) . . . . ?
C110 C109 Fe11 C106 -37.81(18) . . . . ?
C108 C109 Fe11 C106 81.3(2) . . . . ?
C108 C109 Fe11 C110 119.1(3) . . . . ?
C110 C109 Fe11 C108 -119.1(3) . . . . ?
C110 C109 Fe11 C107 -81.5(2) . . . . ?
C108 C109 Fe11 C107 37.65(18) . . . . ?
C110 C109 Fe11 C102 -160.0(4) . . . . ?
C108 C109 Fe11 C102 -40.9(5) . . . . ?
C106 C110 Fe11 C105 127.23(19) . . . . ?
C109 C110 Fe11 C105 -113.82(19) . . . . ?
C106 C110 Fe11 C103 -155.0(4) . . . . ?
C109 C110 Fe11 C103 -36.1(6) . . . . ?
C106 C110 Fe11 C104 169.50(18) . . . . ?
C109 C110 Fe11 C104 -71.5(2) . . . . ?
C106 C110 Fe11 C101 83.7(2) . . . . ?
C109 C110 Fe11 C101 -157.37(18) . . . . ?
C109 C110 Fe11 C106 118.9(3) . . . . ?
C106 C110 Fe11 C109 -118.9(3) . . . . ?
C106 C110 Fe11 C108 -81.07(19) . . . . ?
C109 C110 Fe11 C108 37.88(18) . . . . ?
C106 C110 Fe11 C107 -37.45(18) . . . . ?
C109 C110 Fe11 C107 81.5(2) . . . . ?
C106 C110 Fe11 C102 46.8(4) . . . . ?
C109 C110 Fe11 C102 165.7(3) . . . . ?
C107 C108 Fe11 C105 171.0(3) . . . . ?
C109 C108 Fe11 C105 52.1(4) . . . . ?
C107 C108 Fe11 C103 -115.3(2) . . . . ?
C109 C108 Fe11 C103 125.78(19) . . . . ?
C107 C108 Fe11 C104 -157.29(19) . . . . ?
C109 C108 Fe11 C104 83.8(2) . . . . ?
C107 C108 Fe11 C101 -46.9(5) . . . . ?
C109 C108 Fe11 C101 -165.8(4) . . . . ?
C107 C108 Fe11 C106 37.36(18) . . . . ?
C109 C108 Fe11 C106 -81.6(2) . . . . ?
C107 C108 Fe11 C109 118.9(3) . . . . ?
C107 C108 Fe11 C110 81.2(2) . . . . ?
C109 C108 Fe11 C110 -37.76(18) . . . . ?
C109 C108 Fe11 C107 -118.9(3) . . . . ?
C107 C108 Fe11 C102 -75.0(2) . . . . ?
C109 C108 Fe11 C102 166.02(17) . . . . ?
C106 C107 Fe11 C105 -44.2(6) . . . . ?
C108 C107 Fe11 C105 -163.9(5) . . . . ?
C106 C107 Fe11 C103 -158.98(18) . . . . ?
C108 C107 Fe11 C103 81.3(2) . . . . ?
C106 C107 Fe11 C104 166.7(2) . . . . ?
C108 C107 Fe11 C104 47.0(3) . . . . ?
C106 C107 Fe11 C101 -75.5(2) . . . . ?
C108 C107 Fe11 C101 164.80(18) . . . . ?
C108 C107 Fe11 C106 -119.7(3) . . . . ?
C106 C107 Fe11 C109 81.63(19) . . . . ?
C108 C107 Fe11 C109 -38.06(18) . . . . ?
C106 C107 Fe11 C110 37.61(18) . . . . ?
C108 C107 Fe11 C110 -82.07(19) . . . . ?
C106 C107 Fe11 C108 119.7(3) . . . . ?
C106 C107 Fe11 C102 -116.49(18) . . . . ?
C108 C107 Fe11 C102 123.82(19) . . . . ?
C103 C102 Fe11 C105 81.0(2) . . . . ?
C101 C102 Fe11 C105 -37.95(18) . . . . ?
C119 C102 Fe11 C105 -160.7(3) . . . . ?
C101 C102 Fe11 C103 -119.0(3) . . . . ?
C119 C102 Fe11 C103 118.2(4) . . . . ?
C103 C102 Fe11 C104 36.90(18) . . . . ?
C101 C102 Fe11 C104 -82.08(19) . . . . ?
C119 C102 Fe11 C104 155.1(3) . . . . ?
C103 C102 Fe11 C101 119.0(3) . . . . ?
C119 C102 Fe11 C101 -122.8(4) . . . . ?
C103 C102 Fe11 C106 -156.06(19) . . . . ?
C101 C102 Fe11 C106 85.0(2) . . . . ?
C119 C102 Fe11 C106 -37.8(3) . . . . ?
C103 C102 Fe11 C109 -41.4(5) . . . . ?
C101 C102 Fe11 C109 -160.4(4) . . . . ?
C119 C102 Fe11 C109 76.8(5) . . . . ?
C103 C102 Fe11 C110 170.7(3) . . . . ?
C101 C102 Fe11 C110 51.7(4) . . . . ?
C119 C102 Fe11 C110 -71.1(4) . . . . ?
C103 C102 Fe11 C108 -72.9(2) . . . . ?
C101 C102 Fe11 C108 168.12(17) . . . . ?
C119 C102 Fe11 C108 45.3(3) . . . . ?
C103 C102 Fe11 C107 -113.89(19) . . . . ?
C101 C102 Fe11 C107 127.12(18) . . . . ?
C119 C102 Fe11 C107 4.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O101 0.88 2.09 2.907(3) 153.4 .
N2 H2 O101 0.88 1.98 2.824(3) 161.2 .
N101 H101 O201 0.88 2.38 3.133(3) 144.0 .
N102 H102 O201 0.88 1.95 2.811(3) 165.4 .
O201 H21A O102 0.882(18) 2.49(3) 3.122(4) 129(3) 2_646
O201 H21B O1 0.889(18) 1.85(2) 2.724(3) 167(4) 1_455

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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 950563'
_audit_update_record             
;
2013-07-16 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

# EPSRC National Crystallography Service Code: 2010src0983

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(R)-N-(4-nitrophenyl)-N'-[2-methyl-ferrocenemethyl]-urea
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H19 Fe N3 O3, 0.5(H2 O)'
_chemical_formula_sum            'C19 H20 Fe N3 O3.50'
_chemical_formula_weight         402.23

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)'

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

_cell_length_a                   11.1747(5)
_cell_length_b                   7.2439(3)
_cell_length_c                   22.0137(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.116(2)
_cell_angle_gamma                90.00
_cell_volume                     1780.76(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    22240
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Lath
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7672
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
  SADABS was used to perform the Absorption correction
Estimated minimum and maximum transmission from 
SADABS: 0.6078 and 0.7456
The given Tmin and Tmax were generated using the SHELX SIZE command.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22029
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7713
_reflns_number_gt                5698
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0392P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.056(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7713
_refine_ls_number_parameters     486
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6116(4) 0.9250(5) 0.31983(19) 0.0201(10) Uani 1 1 d . . .
C2 C 0.7134(4) 1.0453(5) 0.3215(2) 0.0222(10) Uani 1 1 d . . .
C3 C 0.7639(4) 1.0410(6) 0.3818(2) 0.0253(11) Uani 1 1 d . . .
H3 H 0.8327 1.1075 0.3960 0.030 Uiso 1 1 calc R . .
C4 C 0.6944(4) 0.9209(6) 0.4170(2) 0.0248(10) Uani 1 1 d . . .
H4 H 0.7082 0.8940 0.4589 0.030 Uiso 1 1 calc R . .
C5 C 0.6008(4) 0.8480(6) 0.3792(2) 0.0221(10) Uani 1 1 d . . .
H5 H 0.5414 0.7631 0.3912 0.027 Uiso 1 1 calc R . .
C6 C 0.4385(4) 1.2618(6) 0.3540(2) 0.0332(13) Uani 1 1 d . . .
H6 H 0.3919 1.2361 0.3180 0.040 Uiso 1 1 calc R . .
C7 C 0.5362(4) 1.3872(6) 0.3586(2) 0.0307(12) Uani 1 1 d . . .
H7 H 0.5669 1.4596 0.3267 0.037 Uiso 1 1 calc R . .
C8 C 0.5790(4) 1.3835(6) 0.4200(2) 0.0263(11) Uani 1 1 d . . .
H8 H 0.6443 1.4538 0.4364 0.032 Uiso 1 1 calc R . .
C9 C 0.5092(4) 1.2587(6) 0.4527(2) 0.0274(11) Uani 1 1 d . . .
H9 H 0.5187 1.2310 0.4948 0.033 Uiso 1 1 calc R . .
C10 C 0.4221(4) 1.1816(6) 0.4113(2) 0.0308(12) Uani 1 1 d . . .
H10 H 0.3634 1.0922 0.4207 0.037 Uiso 1 1 calc R . .
C11 C 0.5294(4) 0.8896(6) 0.2652(2) 0.0241(10) Uani 1 1 d . . .
H11A H 0.4492 0.8546 0.2789 0.029 Uiso 1 1 calc R . .
H11B H 0.5209 1.0041 0.2409 0.029 Uiso 1 1 calc R . .
C12 C 0.5090(3) 0.6034(6) 0.20375(17) 0.0224(9) Uani 1 1 d . . .
C13 C 0.5438(4) 0.3180(6) 0.14155(19) 0.0228(10) Uani 1 1 d . . .
C14 C 0.4288(4) 0.2447(6) 0.1378(2) 0.0273(11) Uani 1 1 d . . .
H14 H 0.3641 0.3108 0.1542 0.033 Uiso 1 1 calc R . .
C15 C 0.4087(3) 0.0768(6) 0.11040(18) 0.0243(10) Uani 1 1 d . . .
H15 H 0.3302 0.0264 0.1082 0.029 Uiso 1 1 calc R . .
C16 C 0.5023(4) -0.0192(6) 0.08595(19) 0.0232(10) Uani 1 1 d . . .
C17 C 0.6177(4) 0.0523(6) 0.0882(2) 0.0280(11) Uani 1 1 d . . .
H17 H 0.6818 -0.0131 0.0709 0.034 Uiso 1 1 calc R . .
C18 C 0.6367(4) 0.2198(6) 0.1160(2) 0.0271(11) Uani 1 1 d . . .
H18 H 0.7152 0.2702 0.1178 0.032 Uiso 1 1 calc R . .
C19 C 0.7640(4) 1.1455(7) 0.2690(2) 0.0326(11) Uani 1 1 d . . .
H19A H 0.8125 1.2498 0.2840 0.049 Uiso 1 1 calc R . .
H19B H 0.6985 1.1913 0.2423 0.049 Uiso 1 1 calc R . .
H19C H 0.8142 1.0611 0.2462 0.049 Uiso 1 1 calc R . .
N1 N 0.5761(3) 0.7420(5) 0.22733(16) 0.0238(8) Uani 1 1 d . . .
H1 H 0.6527 0.7440 0.2195 0.029 Uiso 1 1 calc R . .
N2 N 0.5763(3) 0.4824(5) 0.17025(16) 0.0250(8) Uani 1 1 d . . .
H2 H 0.6516 0.5147 0.1666 0.030 Uiso 1 1 calc R . .
N3 N 0.4809(3) -0.1989(5) 0.05742(18) 0.0301(9) Uani 1 1 d . . .
O1 O 0.4015(2) 0.5829(4) 0.21124(13) 0.0289(7) Uani 1 1 d . . .
O2 O 0.5669(3) -0.2844(5) 0.03777(16) 0.0391(9) Uani 1 1 d . . .
O3 O 0.3777(3) -0.2563(5) 0.05289(17) 0.0464(10) Uani 1 1 d . . .
Fe1 Fe 0.58931(5) 1.12633(7) 0.38209(3) 0.02091(16) Uani 1 1 d . . .
C101 C -0.0405(3) 0.5278(5) 0.34527(19) 0.0195(10) Uani 1 1 d . . .
C102 C 0.0521(4) 0.3966(6) 0.3345(2) 0.0234(10) Uani 1 1 d . . .
C103 C 0.0892(4) 0.3230(6) 0.3917(2) 0.0274(12) Uani 1 1 d . . .
H103 H 0.1508 0.2340 0.3981 0.033 Uiso 1 1 calc R . .
C104 C 0.0213(4) 0.4012(6) 0.4378(2) 0.0278(11) Uani 1 1 d . . .
H104 H 0.0281 0.3737 0.4800 0.033 Uiso 1 1 calc R . .
C105 C -0.0594(4) 0.5290(6) 0.4094(2) 0.0268(11) Uani 1 1 d . . .
H105 H -0.1162 0.6027 0.4294 0.032 Uiso 1 1 calc R . .
C106 C 0.1738(4) 0.8446(5) 0.3598(2) 0.0243(10) Uani 1 1 d . . .
H106 H 0.1411 0.9095 0.3256 0.029 Uiso 1 1 calc R . .
C107 C 0.2642(4) 0.7075(6) 0.3587(2) 0.0243(10) Uani 1 1 d . . .
H107 H 0.3022 0.6639 0.3236 0.029 Uiso 1 1 calc R . .
C108 C 0.2880(3) 0.6467(6) 0.41902(19) 0.0241(10) Uani 1 1 d . . .
H108 H 0.3453 0.5562 0.4316 0.029 Uiso 1 1 calc R . .
C109 C 0.2112(4) 0.7446(6) 0.4572(2) 0.0256(10) Uani 1 1 d . . .
H109 H 0.2073 0.7306 0.5000 0.031 Uiso 1 1 calc R . .
C110 C 0.1409(4) 0.8679(6) 0.4203(2) 0.0240(10) Uani 1 1 d . . .
H110 H 0.0822 0.9511 0.4342 0.029 Uiso 1 1 calc R . .
C111 C -0.1133(4) 0.6416(6) 0.30129(19) 0.0272(10) Uani 1 1 d . . .
H11C H -0.1834 0.5690 0.2864 0.033 Uiso 1 1 calc R . .
H11D H -0.1433 0.7520 0.3224 0.033 Uiso 1 1 calc R . .
C112 C -0.0880(4) 0.6820(6) 0.1917(2) 0.0246(10) Uani 1 1 d . . .
C113 C -0.0188(4) 0.6998(6) 0.0857(2) 0.0237(10) Uani 1 1 d . . .
C114 C -0.1303(4) 0.6928(6) 0.0546(2) 0.0243(10) Uani 1 1 d . . .
H114 H -0.2022 0.6899 0.0764 0.029 Uiso 1 1 calc R . .
C115 C -0.1342(4) 0.6901(6) -0.0081(2) 0.0281(11) Uani 1 1 d . . .
H115 H -0.2094 0.6874 -0.0297 0.034 Uiso 1 1 calc R . .
C116 C -0.0294(4) 0.6911(6) -0.0402(2) 0.0263(10) Uani 1 1 d . . .
C117 C 0.0817(4) 0.7010(6) -0.0091(2) 0.0260(10) Uani 1 1 d . . .
H117 H 0.1535 0.7047 -0.0309 0.031 Uiso 1 1 calc R . .
C118 C 0.0859(4) 0.7051(6) 0.0529(2) 0.0287(11) Uani 1 1 d . . .
H118 H 0.1613 0.7117 0.0742 0.034 Uiso 1 1 calc R . .
C119 C 0.1010(4) 0.3363(6) 0.2744(2) 0.0324(12) Uani 1 1 d . . .
H11E H 0.1714 0.2579 0.2819 0.049 Uiso 1 1 calc R . .
H11F H 0.1237 0.4453 0.2511 0.049 Uiso 1 1 calc R . .
H11G H 0.0394 0.2667 0.2513 0.049 Uiso 1 1 calc R . .
N101 N -0.0450(3) 0.7005(5) 0.24943(16) 0.0234(8) Uani 1 1 d . . .
H101 H 0.0264 0.7496 0.2560 0.028 Uiso 1 1 calc R . .
N102 N -0.0036(3) 0.7076(5) 0.14865(17) 0.0266(9) Uani 1 1 d . . .
H102 H 0.0694 0.7321 0.1627 0.032 Uiso 1 1 calc R . .
N103 N -0.0348(3) 0.6805(5) -0.10559(19) 0.0360(10) Uani 1 1 d . . .
O101 O -0.1937(2) 0.6449(4) 0.17852(12) 0.0279(8) Uani 1 1 d . . .
O102 O -0.1332(3) 0.6599(5) -0.13209(14) 0.0434(9) Uani 1 1 d . . .
O103 O 0.0587(3) 0.6888(6) -0.13311(16) 0.0542(11) Uani 1 1 d . . .
Fe11 Fe 0.11239(5) 0.60126(7) 0.39328(3) 0.01966(15) Uani 1 1 d . . .
O201 O 0.2110(3) 0.8167(5) 0.20974(15) 0.0316(8) Uani 1 1 d D . .
H21A H 0.278(3) 0.757(5) 0.214(2) 0.047 Uiso 1 1 d D . .
H21B H 0.229(4) 0.926(4) 0.196(2) 0.047 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.431(6) . ?
C1 C2 1.432(6) . ?
C1 C11 1.508(6) . ?
C1 Fe1 2.023(4) . ?
C2 C3 1.422(6) . ?
C2 C19 1.495(6) . ?
C2 Fe1 2.045(4) . ?
C3 C4 1.417(6) . ?
C3 Fe1 2.047(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(6) . ?
C4 Fe1 2.029(4) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.021(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.408(7) . ?
C6 C7 1.421(7) . ?
C6 Fe1 2.027(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(6) . ?
C7 Fe1 2.042(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(6) . ?
C8 Fe1 2.046(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(6) . ?
C9 Fe1 2.058(4) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.038(5) . ?
C10 H10 0.9500 . ?
C11 N1 1.464(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.227(4) . ?
C12 N1 1.346(5) . ?
C12 N2 1.385(5) . ?
C13 N2 1.390(5) . ?
C13 C14 1.390(6) . ?
C13 C18 1.395(6) . ?
C14 C15 1.372(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(6) . ?
C16 N3 1.461(6) . ?
C17 C18 1.371(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 O3 1.227(4) . ?
N3 O2 1.235(5) . ?
C101 C102 1.431(6) . ?
C101 C105 1.434(6) . ?
C101 C111 1.490(5) . ?
C101 Fe11 2.046(4) . ?
C102 C103 1.415(6) . ?
C102 C119 1.515(6) . ?
C102 Fe11 2.064(4) . ?
C103 C104 1.407(6) . ?
C103 Fe11 2.032(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.421(6) . ?
C104 Fe11 2.042(4) . ?
C104 H104 0.9500 . ?
C105 Fe11 2.034(5) . ?
C105 H105 0.9500 . ?
C106 C110 1.404(6) . ?
C106 C107 1.418(6) . ?
C106 Fe11 2.039(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.414(6) . ?
C107 Fe11 2.036(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.414(6) . ?
C108 Fe11 2.049(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.423(6) . ?
C109 Fe11 2.041(4) . ?
C109 H109 0.9500 . ?
C110 Fe11 2.043(4) . ?
C110 H110 0.9500 . ?
C111 N101 1.460(5) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 O101 1.234(5) . ?
C112 N101 1.350(5) . ?
C112 N102 1.374(6) . ?
C113 N102 1.391(6) . ?
C113 C118 1.398(6) . ?
C113 C114 1.400(5) . ?
C114 C115 1.381(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.389(6) . ?
C115 H115 0.9500 . ?
C116 C117 1.397(6) . ?
C116 N103 1.441(6) . ?
C117 C118 1.364(6) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
N101 H101 0.8800 . ?
N102 H102 0.8800 . ?
N103 O103 1.228(5) . ?
N103 O102 1.235(4) . ?
O201 H21A 0.871(19) . ?
O201 H21B 0.876(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 107.9(4) . . ?
C5 C1 C11 126.4(4) . . ?
C2 C1 C11 125.8(4) . . ?
C5 C1 Fe1 69.2(2) . . ?
C2 C1 Fe1 70.2(2) . . ?
C11 C1 Fe1 125.2(3) . . ?
C3 C2 C1 107.4(4) . . ?
C3 C2 C19 125.7(4) . . ?
C1 C2 C19 126.7(4) . . ?
C3 C2 Fe1 69.7(3) . . ?
C1 C2 Fe1 68.6(2) . . ?
C19 C2 Fe1 130.6(3) . . ?
C4 C3 C2 108.5(4) . . ?
C4 C3 Fe1 69.0(2) . . ?
C2 C3 Fe1 69.6(2) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 127.3 . . ?
C5 C4 C3 108.4(4) . . ?
C5 C4 Fe1 69.3(2) . . ?
C3 C4 Fe1 70.3(2) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.2 . . ?
C4 C5 C1 107.8(4) . . ?
C4 C5 Fe1 69.9(2) . . ?
C1 C5 Fe1 69.3(2) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 126.3 . . ?
C10 C6 C7 109.0(4) . . ?
C10 C6 Fe1 70.2(2) . . ?
C7 C6 Fe1 70.1(2) . . ?
C10 C6 H6 125.5 . . ?
C7 C6 H6 125.5 . . ?
Fe1 C6 H6 125.8 . . ?
C8 C7 C6 106.7(4) . . ?
C8 C7 Fe1 69.9(2) . . ?
C6 C7 Fe1 69.0(2) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
Fe1 C7 H7 126.1 . . ?
C9 C8 C7 109.0(4) . . ?
C9 C8 Fe1 70.4(2) . . ?
C7 C8 Fe1 69.6(2) . . ?
C9 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 107.7(4) . . ?
C8 C9 Fe1 69.4(3) . . ?
C10 C9 Fe1 68.9(3) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 127.0 . . ?
C6 C10 C9 107.7(4) . . ?
C6 C10 Fe1 69.3(3) . . ?
C9 C10 Fe1 70.5(2) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Fe1 C10 H10 125.6 . . ?
N1 C11 C1 111.1(3) . . ?
N1 C11 H11A 109.4 . . ?
C1 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C1 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O1 C12 N1 124.9(4) . . ?
O1 C12 N2 123.3(4) . . ?
N1 C12 N2 111.8(3) . . ?
N2 C13 C14 125.5(4) . . ?
N2 C13 C18 115.8(4) . . ?
C14 C13 C18 118.8(4) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 N3 120.1(4) . . ?
C17 C16 N3 119.0(4) . . ?
C18 C17 C16 118.3(4) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C13 121.7(4) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 N1 C11 124.0(3) . . ?
C12 N1 H1 118.0 . . ?
C11 N1 H1 118.0 . . ?
C12 N2 C13 130.2(3) . . ?
C12 N2 H2 114.9 . . ?
C13 N2 H2 114.9 . . ?
O3 N3 O2 122.9(4) . . ?
O3 N3 C16 118.4(4) . . ?
O2 N3 C16 118.7(4) . . ?
C5 Fe1 C1 41.45(17) . . ?
C5 Fe1 C6 121.77(18) . . ?
C1 Fe1 C6 105.30(18) . . ?
C5 Fe1 C4 40.87(16) . . ?
C1 Fe1 C4 69.15(17) . . ?
C6 Fe1 C4 159.01(19) . . ?
C5 Fe1 C10 105.42(18) . . ?
C1 Fe1 C10 119.53(18) . . ?
C6 Fe1 C10 40.52(19) . . ?
C4 Fe1 C10 123.29(19) . . ?
C5 Fe1 C7 158.99(19) . . ?
C1 Fe1 C7 122.50(18) . . ?
C6 Fe1 C7 40.88(19) . . ?
C4 Fe1 C7 158.99(18) . . ?
C10 Fe1 C7 68.7(2) . . ?
C5 Fe1 C2 69.39(17) . . ?
C1 Fe1 C2 41.22(16) . . ?
C6 Fe1 C2 121.07(19) . . ?
C4 Fe1 C2 68.87(17) . . ?
C10 Fe1 C2 156.05(18) . . ?
C7 Fe1 C2 107.35(18) . . ?
C5 Fe1 C8 157.7(2) . . ?
C1 Fe1 C8 160.50(19) . . ?
C6 Fe1 C8 67.99(18) . . ?
C4 Fe1 C8 123.61(17) . . ?
C10 Fe1 C8 68.07(18) . . ?
C7 Fe1 C8 40.58(18) . . ?
C2 Fe1 C8 125.22(18) . . ?
C5 Fe1 C3 68.72(17) . . ?
C1 Fe1 C3 68.82(17) . . ?
C6 Fe1 C3 157.9(2) . . ?
C4 Fe1 C3 40.68(17) . . ?
C10 Fe1 C3 160.99(19) . . ?
C7 Fe1 C3 123.13(19) . . ?
C2 Fe1 C3 40.67(17) . . ?
C8 Fe1 C3 110.12(17) . . ?
C5 Fe1 C9 121.19(19) . . ?
C1 Fe1 C9 156.22(18) . . ?
C6 Fe1 C9 68.01(18) . . ?
C4 Fe1 C9 108.48(18) . . ?
C10 Fe1 C9 40.64(17) . . ?
C7 Fe1 C9 68.29(19) . . ?
C2 Fe1 C9 161.80(17) . . ?
C8 Fe1 C9 40.16(18) . . ?
C3 Fe1 C9 125.74(18) . . ?
C102 C101 C105 107.5(4) . . ?
C102 C101 C111 129.8(4) . . ?
C105 C101 C111 122.6(4) . . ?
C102 C101 Fe11 70.3(2) . . ?
C105 C101 Fe11 69.0(2) . . ?
C111 C101 Fe11 128.1(3) . . ?
C103 C102 C101 107.1(4) . . ?
C103 C102 C119 124.4(4) . . ?
C101 C102 C119 128.5(4) . . ?
C103 C102 Fe11 68.6(2) . . ?
C101 C102 Fe11 69.0(2) . . ?
C119 C102 Fe11 129.4(3) . . ?
C104 C103 C102 109.9(4) . . ?
C104 C103 Fe11 70.2(3) . . ?
C102 C103 Fe11 71.0(2) . . ?
C104 C103 H103 125.0 . . ?
C102 C103 H103 125.0 . . ?
Fe11 C103 H103 125.4 . . ?
C103 C104 C105 107.2(4) . . ?
C103 C104 Fe11 69.4(3) . . ?
C105 C104 Fe11 69.3(3) . . ?
C103 C104 H104 126.4 . . ?
C105 C104 H104 126.4 . . ?
Fe11 C104 H104 126.5 . . ?
C104 C105 C101 108.3(4) . . ?
C104 C105 Fe11 69.9(3) . . ?
C101 C105 Fe11 69.9(3) . . ?
C104 C105 H105 125.8 . . ?
C101 C105 H105 125.8 . . ?
Fe11 C105 H105 126.0 . . ?
C110 C106 C107 108.2(4) . . ?
C110 C106 Fe11 70.0(2) . . ?
C107 C106 Fe11 69.5(2) . . ?
C110 C106 H106 125.9 . . ?
C107 C106 H106 125.9 . . ?
Fe11 C106 H106 126.1 . . ?
C108 C107 C106 108.1(4) . . ?
C108 C107 Fe11 70.2(2) . . ?
C106 C107 Fe11 69.8(2) . . ?
C108 C107 H107 125.9 . . ?
C106 C107 H107 125.9 . . ?
Fe11 C107 H107 125.6 . . ?
C109 C108 C107 107.7(4) . . ?
C109 C108 Fe11 69.5(2) . . ?
C107 C108 Fe11 69.2(2) . . ?
C109 C108 H108 126.1 . . ?
C107 C108 H108 126.1 . . ?
Fe11 C108 H108 126.7 . . ?
C108 C109 C110 108.0(4) . . ?
C108 C109 Fe11 70.1(2) . . ?
C110 C109 Fe11 69.7(2) . . ?
C108 C109 H109 126.0 . . ?
C110 C109 H109 126.0 . . ?
Fe11 C109 H109 125.8 . . ?
C106 C110 C109 107.9(4) . . ?
C106 C110 Fe11 69.7(2) . . ?
C109 C110 Fe11 69.5(2) . . ?
C106 C110 H110 126.1 . . ?
C109 C110 H110 126.1 . . ?
Fe11 C110 H110 126.3 . . ?
N101 C111 C101 112.4(3) . . ?
N101 C111 H11C 109.1 . . ?
C101 C111 H11C 109.1 . . ?
N101 C111 H11D 109.1 . . ?
C101 C111 H11D 109.1 . . ?
H11C C111 H11D 107.9 . . ?
O101 C112 N101 123.2(4) . . ?
O101 C112 N102 122.9(4) . . ?
N101 C112 N102 113.9(4) . . ?
N102 C113 C118 116.1(4) . . ?
N102 C113 C114 124.2(4) . . ?
C118 C113 C114 119.7(4) . . ?
C115 C114 C113 118.9(4) . . ?
C115 C114 H114 120.5 . . ?
C113 C114 H114 120.5 . . ?
C114 C115 C116 120.8(4) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C115 C116 C117 120.1(4) . . ?
C115 C116 N103 120.2(4) . . ?
C117 C116 N103 119.7(4) . . ?
C118 C117 C116 119.2(4) . . ?
C118 C117 H117 120.4 . . ?
C116 C117 H117 120.4 . . ?
C117 C118 C113 121.2(4) . . ?
C117 C118 H118 119.4 . . ?
C113 C118 H118 119.4 . . ?
C102 C119 H11E 109.5 . . ?
C102 C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C102 C119 H11G 109.5 . . ?
H11E C119 H11G 109.5 . . ?
H11F C119 H11G 109.5 . . ?
C112 N101 C111 121.9(3) . . ?
C112 N101 H101 119.0 . . ?
C111 N101 H101 119.0 . . ?
C112 N102 C113 128.2(4) . . ?
C112 N102 H102 115.9 . . ?
C113 N102 H102 115.9 . . ?
O103 N103 O102 122.1(4) . . ?
O103 N103 C116 119.0(4) . . ?
O102 N103 C116 118.8(4) . . ?
C103 Fe11 C105 68.10(18) . . ?
C103 Fe11 C107 118.44(18) . . ?
C105 Fe11 C107 165.36(17) . . ?
C103 Fe11 C106 153.6(2) . . ?
C105 Fe11 C106 128.16(17) . . ?
C107 Fe11 C106 40.73(17) . . ?
C103 Fe11 C109 125.57(18) . . ?
C105 Fe11 C109 120.09(19) . . ?
C107 Fe11 C109 68.16(18) . . ?
C106 Fe11 C109 68.17(18) . . ?
C103 Fe11 C104 40.42(18) . . ?
C105 Fe11 C104 40.81(17) . . ?
C107 Fe11 C104 152.21(18) . . ?
C106 Fe11 C104 165.26(19) . . ?
C109 Fe11 C104 107.28(19) . . ?
C103 Fe11 C110 163.96(19) . . ?
C105 Fe11 C110 109.31(19) . . ?
C107 Fe11 C110 68.18(18) . . ?
C106 Fe11 C110 40.25(17) . . ?
C109 Fe11 C110 40.80(16) . . ?
C104 Fe11 C110 127.32(19) . . ?
C103 Fe11 C101 68.27(16) . . ?
C105 Fe11 C101 41.17(17) . . ?
C107 Fe11 C101 126.65(18) . . ?
C106 Fe11 C101 108.92(16) . . ?
C109 Fe11 C101 155.37(17) . . ?
C104 Fe11 C101 68.99(17) . . ?
C110 Fe11 C101 120.99(16) . . ?
C103 Fe11 C108 106.51(17) . . ?
C105 Fe11 C108 153.37(18) . . ?
C107 Fe11 C108 40.51(17) . . ?
C106 Fe11 C108 68.24(16) . . ?
C109 Fe11 C108 40.45(17) . . ?
C104 Fe11 C108 118.08(17) . . ?
C110 Fe11 C108 68.28(17) . . ?
C101 Fe11 C108 163.26(17) . . ?
C103 Fe11 C102 40.42(17) . . ?
C105 Fe11 C102 68.63(18) . . ?
C107 Fe11 C102 107.15(17) . . ?
C106 Fe11 C102 120.09(18) . . ?
C109 Fe11 C102 162.47(17) . . ?
C104 Fe11 C102 68.51(18) . . ?
C110 Fe11 C102 154.91(18) . . ?
C101 Fe11 C102 40.74(16) . . ?
C108 Fe11 C102 125.17(17) . . ?
H21A O201 H21B 106(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.0(5) . . . . ?
C11 C1 C2 C3 178.8(4) . . . . ?
Fe1 C1 C2 C3 59.2(3) . . . . ?
C5 C1 C2 C19 175.5(4) . . . . ?
C11 C1 C2 C19 -5.7(7) . . . . ?
Fe1 C1 C2 C19 -125.4(4) . . . . ?
C5 C1 C2 Fe1 -59.2(3) . . . . ?
C11 C1 C2 Fe1 119.7(4) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C19 C2 C3 C4 -175.8(4) . . . . ?
Fe1 C2 C3 C4 58.1(3) . . . . ?
C1 C2 C3 Fe1 -58.4(3) . . . . ?
C19 C2 C3 Fe1 126.0(4) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
Fe1 C3 C4 C5 59.0(3) . . . . ?
C2 C3 C4 Fe1 -58.5(3) . . . . ?
C3 C4 C5 C1 -0.5(5) . . . . ?
Fe1 C4 C5 C1 59.2(3) . . . . ?
C3 C4 C5 Fe1 -59.7(3) . . . . ?
C2 C1 C5 C4 0.3(5) . . . . ?
C11 C1 C5 C4 -178.5(4) . . . . ?
Fe1 C1 C5 C4 -59.5(3) . . . . ?
C2 C1 C5 Fe1 59.8(3) . . . . ?
C11 C1 C5 Fe1 -119.1(4) . . . . ?
C10 C6 C7 C8 -0.4(5) . . . . ?
Fe1 C6 C7 C8 -60.0(3) . . . . ?
C10 C6 C7 Fe1 59.6(3) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
Fe1 C7 C8 C9 -59.5(3) . . . . ?
C6 C7 C8 Fe1 59.4(3) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
Fe1 C8 C9 C10 -58.5(3) . . . . ?
C7 C8 C9 Fe1 59.0(3) . . . . ?
C7 C6 C10 C9 0.7(5) . . . . ?
Fe1 C6 C10 C9 60.3(3) . . . . ?
C7 C6 C10 Fe1 -59.6(3) . . . . ?
C8 C9 C10 C6 -0.7(5) . . . . ?
Fe1 C9 C10 C6 -59.6(3) . . . . ?
C8 C9 C10 Fe1 58.8(3) . . . . ?
C5 C1 C11 N1 -95.1(5) . . . . ?
C2 C1 C11 N1 86.2(5) . . . . ?
Fe1 C1 C11 N1 176.0(3) . . . . ?
N2 C13 C14 C15 -177.2(4) . . . . ?
C18 C13 C14 C15 1.3(7) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C14 C15 C16 N3 179.3(4) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
N3 C16 C17 C18 -179.0(4) . . . . ?
C16 C17 C18 C13 0.0(7) . . . . ?
N2 C13 C18 C17 177.7(4) . . . . ?
C14 C13 C18 C17 -1.0(7) . . . . ?
O1 C12 N1 C11 -0.4(6) . . . . ?
N2 C12 N1 C11 -179.4(4) . . . . ?
C1 C11 N1 C12 135.1(4) . . . . ?
O1 C12 N2 C13 -3.0(7) . . . . ?
N1 C12 N2 C13 176.0(4) . . . . ?
C14 C13 N2 C12 4.2(7) . . . . ?
C18 C13 N2 C12 -174.3(4) . . . . ?
C15 C16 N3 O3 4.0(6) . . . . ?
C17 C16 N3 O3 -176.3(4) . . . . ?
C15 C16 N3 O2 -177.6(4) . . . . ?
C17 C16 N3 O2 2.2(6) . . . . ?
C4 C5 Fe1 C1 119.1(4) . . . . ?
C4 C5 Fe1 C6 -164.3(3) . . . . ?
C1 C5 Fe1 C6 76.6(3) . . . . ?
C1 C5 Fe1 C4 -119.1(4) . . . . ?
C4 C5 Fe1 C10 -123.5(3) . . . . ?
C1 C5 Fe1 C10 117.4(3) . . . . ?
C4 C5 Fe1 C7 165.9(5) . . . . ?
C1 C5 Fe1 C7 46.8(6) . . . . ?
C4 C5 Fe1 C2 81.2(3) . . . . ?
C1 C5 Fe1 C2 -38.0(2) . . . . ?
C4 C5 Fe1 C8 -53.9(6) . . . . ?
C1 C5 Fe1 C8 -173.0(4) . . . . ?
C4 C5 Fe1 C3 37.5(3) . . . . ?
C1 C5 Fe1 C3 -81.7(3) . . . . ?
C4 C5 Fe1 C9 -82.3(3) . . . . ?
C1 C5 Fe1 C9 158.5(2) . . . . ?
C2 C1 Fe1 C5 -119.0(3) . . . . ?
C11 C1 Fe1 C5 120.5(5) . . . . ?
C5 C1 Fe1 C6 -121.0(3) . . . . ?
C2 C1 Fe1 C6 120.0(3) . . . . ?
C11 C1 Fe1 C6 -0.4(4) . . . . ?
C5 C1 Fe1 C4 37.7(2) . . . . ?
C2 C1 Fe1 C4 -81.3(3) . . . . ?
C11 C1 Fe1 C4 158.2(4) . . . . ?
C5 C1 Fe1 C10 -79.6(3) . . . . ?
C2 C1 Fe1 C10 161.3(2) . . . . ?
C11 C1 Fe1 C10 40.9(4) . . . . ?
C5 C1 Fe1 C7 -162.0(3) . . . . ?
C2 C1 Fe1 C7 79.0(3) . . . . ?
C11 C1 Fe1 C7 -41.4(4) . . . . ?
C5 C1 Fe1 C2 119.0(3) . . . . ?
C11 C1 Fe1 C2 -120.4(4) . . . . ?
C5 C1 Fe1 C8 172.1(5) . . . . ?
C2 C1 Fe1 C8 53.0(6) . . . . ?
C11 C1 Fe1 C8 -67.4(7) . . . . ?
C5 C1 Fe1 C3 81.4(3) . . . . ?
C2 C1 Fe1 C3 -37.6(2) . . . . ?
C11 C1 Fe1 C3 -158.0(4) . . . . ?
C5 C1 Fe1 C9 -51.0(5) . . . . ?
C2 C1 Fe1 C9 -170.0(4) . . . . ?
C11 C1 Fe1 C9 69.6(6) . . . . ?
C10 C6 Fe1 C5 75.9(3) . . . . ?
C7 C6 Fe1 C5 -164.2(3) . . . . ?
C10 C6 Fe1 C1 117.8(3) . . . . ?
C7 C6 Fe1 C1 -122.4(3) . . . . ?
C10 C6 Fe1 C4 46.3(6) . . . . ?
C7 C6 Fe1 C4 166.1(5) . . . . ?
C7 C6 Fe1 C10 119.8(4) . . . . ?
C10 C6 Fe1 C7 -119.8(4) . . . . ?
C10 C6 Fe1 C2 159.6(2) . . . . ?
C7 C6 Fe1 C2 -80.6(3) . . . . ?
C10 C6 Fe1 C8 -81.5(3) . . . . ?
C7 C6 Fe1 C8 38.3(3) . . . . ?
C10 C6 Fe1 C3 -171.0(4) . . . . ?
C7 C6 Fe1 C3 -51.2(6) . . . . ?
C10 C6 Fe1 C9 -38.1(3) . . . . ?
C7 C6 Fe1 C9 81.8(3) . . . . ?
C3 C4 Fe1 C5 119.6(4) . . . . ?
C5 C4 Fe1 C1 -38.2(3) . . . . ?
C3 C4 Fe1 C1 81.4(3) . . . . ?
C5 C4 Fe1 C6 40.0(6) . . . . ?
C3 C4 Fe1 C6 159.6(5) . . . . ?
C5 C4 Fe1 C10 74.2(3) . . . . ?
C3 C4 Fe1 C10 -166.2(3) . . . . ?
C5 C4 Fe1 C7 -165.9(5) . . . . ?
C3 C4 Fe1 C7 -46.4(6) . . . . ?
C5 C4 Fe1 C2 -82.5(3) . . . . ?
C3 C4 Fe1 C2 37.1(2) . . . . ?
C5 C4 Fe1 C8 158.4(3) . . . . ?
C3 C4 Fe1 C8 -82.0(3) . . . . ?
C5 C4 Fe1 C3 -119.6(4) . . . . ?
C5 C4 Fe1 C9 116.6(3) . . . . ?
C3 C4 Fe1 C9 -123.8(3) . . . . ?
C6 C10 Fe1 C5 -121.2(3) . . . . ?
C9 C10 Fe1 C5 120.2(3) . . . . ?
C6 C10 Fe1 C1 -78.7(3) . . . . ?
C9 C10 Fe1 C1 162.7(3) . . . . ?
C9 C10 Fe1 C6 -118.6(4) . . . . ?
C6 C10 Fe1 C4 -162.0(3) . . . . ?
C9 C10 Fe1 C4 79.5(3) . . . . ?
C6 C10 Fe1 C7 37.5(3) . . . . ?
C9 C10 Fe1 C7 -81.0(3) . . . . ?
C6 C10 Fe1 C2 -47.4(5) . . . . ?
C9 C10 Fe1 C2 -165.9(4) . . . . ?
C6 C10 Fe1 C8 81.3(3) . . . . ?
C9 C10 Fe1 C8 -37.2(3) . . . . ?
C6 C10 Fe1 C3 169.6(5) . . . . ?
C9 C10 Fe1 C3 51.0(6) . . . . ?
C6 C10 Fe1 C9 118.6(4) . . . . ?
C8 C7 Fe1 C5 158.1(5) . . . . ?
C6 C7 Fe1 C5 40.2(7) . . . . ?
C8 C7 Fe1 C1 -167.0(3) . . . . ?
C6 C7 Fe1 C1 75.1(3) . . . . ?
C8 C7 Fe1 C6 117.9(4) . . . . ?
C8 C7 Fe1 C4 -48.2(6) . . . . ?
C6 C7 Fe1 C4 -166.2(5) . . . . ?
C8 C7 Fe1 C10 80.7(3) . . . . ?
C6 C7 Fe1 C10 -37.2(3) . . . . ?
C8 C7 Fe1 C2 -124.3(3) . . . . ?
C6 C7 Fe1 C2 117.7(3) . . . . ?
C6 C7 Fe1 C8 -117.9(4) . . . . ?
C8 C7 Fe1 C3 -82.5(3) . . . . ?
C6 C7 Fe1 C3 159.6(3) . . . . ?
C8 C7 Fe1 C9 36.9(3) . . . . ?
C6 C7 Fe1 C9 -81.0(3) . . . . ?
C3 C2 Fe1 C5 -81.0(3) . . . . ?
C1 C2 Fe1 C5 38.2(2) . . . . ?
C19 C2 Fe1 C5 158.8(4) . . . . ?
C3 C2 Fe1 C1 -119.1(3) . . . . ?
C19 C2 Fe1 C1 120.6(5) . . . . ?
C3 C2 Fe1 C6 163.6(3) . . . . ?
C1 C2 Fe1 C6 -77.3(3) . . . . ?
C19 C2 Fe1 C6 43.3(4) . . . . ?
C3 C2 Fe1 C4 -37.1(2) . . . . ?
C1 C2 Fe1 C4 82.1(2) . . . . ?
C19 C2 Fe1 C4 -157.3(4) . . . . ?
C3 C2 Fe1 C10 -162.5(4) . . . . ?
C1 C2 Fe1 C10 -43.4(5) . . . . ?
C19 C2 Fe1 C10 77.3(6) . . . . ?
C3 C2 Fe1 C7 121.0(3) . . . . ?
C1 C2 Fe1 C7 -119.8(2) . . . . ?
C19 C2 Fe1 C7 0.8(4) . . . . ?
C3 C2 Fe1 C8 79.9(3) . . . . ?
C1 C2 Fe1 C8 -161.0(2) . . . . ?
C19 C2 Fe1 C8 -40.3(5) . . . . ?
C1 C2 Fe1 C3 119.1(3) . . . . ?
C19 C2 Fe1 C3 -120.2(5) . . . . ?
C3 C2 Fe1 C9 47.9(6) . . . . ?
C1 C2 Fe1 C9 167.1(5) . . . . ?
C19 C2 Fe1 C9 -72.3(7) . . . . ?
C9 C8 Fe1 C5 -39.2(6) . . . . ?
C7 C8 Fe1 C5 -159.3(4) . . . . ?
C9 C8 Fe1 C1 154.7(5) . . . . ?
C7 C8 Fe1 C1 34.6(6) . . . . ?
C9 C8 Fe1 C6 81.5(3) . . . . ?
C7 C8 Fe1 C6 -38.6(3) . . . . ?
C9 C8 Fe1 C4 -78.6(3) . . . . ?
C7 C8 Fe1 C4 161.3(3) . . . . ?
C9 C8 Fe1 C10 37.7(3) . . . . ?
C7 C8 Fe1 C10 -82.4(3) . . . . ?
C9 C8 Fe1 C7 120.1(4) . . . . ?
C9 C8 Fe1 C2 -165.1(2) . . . . ?
C7 C8 Fe1 C2 74.7(3) . . . . ?
C9 C8 Fe1 C3 -122.0(3) . . . . ?
C7 C8 Fe1 C3 117.8(3) . . . . ?
C7 C8 Fe1 C9 -120.1(4) . . . . ?
C4 C3 Fe1 C5 -37.6(2) . . . . ?
C2 C3 Fe1 C5 82.7(3) . . . . ?
C4 C3 Fe1 C1 -82.3(3) . . . . ?
C2 C3 Fe1 C1 38.1(2) . . . . ?
C4 C3 Fe1 C6 -160.6(4) . . . . ?
C2 C3 Fe1 C6 -40.2(6) . . . . ?
C2 C3 Fe1 C4 120.4(3) . . . . ?
C4 C3 Fe1 C10 37.6(6) . . . . ?
C2 C3 Fe1 C10 158.0(5) . . . . ?
C4 C3 Fe1 C7 161.9(2) . . . . ?
C2 C3 Fe1 C7 -77.7(3) . . . . ?
C4 C3 Fe1 C2 -120.4(3) . . . . ?
C4 C3 Fe1 C8 118.6(3) . . . . ?
C2 C3 Fe1 C8 -121.1(3) . . . . ?
C4 C3 Fe1 C9 76.2(3) . . . . ?
C2 C3 Fe1 C9 -163.4(2) . . . . ?
C8 C9 Fe1 C5 163.7(2) . . . . ?
C10 C9 Fe1 C5 -76.8(3) . . . . ?
C8 C9 Fe1 C1 -159.3(4) . . . . ?
C10 C9 Fe1 C1 -39.9(5) . . . . ?
C8 C9 Fe1 C6 -81.5(3) . . . . ?
C10 C9 Fe1 C6 38.0(3) . . . . ?
C8 C9 Fe1 C4 120.6(3) . . . . ?
C10 C9 Fe1 C4 -119.9(3) . . . . ?
C8 C9 Fe1 C10 -119.5(4) . . . . ?
C8 C9 Fe1 C7 -37.3(3) . . . . ?
C10 C9 Fe1 C7 82.2(3) . . . . ?
C8 C9 Fe1 C2 42.1(6) . . . . ?
C10 C9 Fe1 C2 161.6(5) . . . . ?
C10 C9 Fe1 C8 119.5(4) . . . . ?
C8 C9 Fe1 C3 78.7(3) . . . . ?
C10 C9 Fe1 C3 -161.8(3) . . . . ?
C105 C101 C102 C103 -1.0(5) . . . . ?
C111 C101 C102 C103 -178.1(4) . . . . ?
Fe11 C101 C102 C103 58.2(3) . . . . ?
C105 C101 C102 C119 176.6(4) . . . . ?
C111 C101 C102 C119 -0.5(7) . . . . ?
Fe11 C101 C102 C119 -124.3(4) . . . . ?
C105 C101 C102 Fe11 -59.2(3) . . . . ?
C111 C101 C102 Fe11 123.7(4) . . . . ?
C101 C102 C103 C104 1.1(5) . . . . ?
C119 C102 C103 C104 -176.5(4) . . . . ?
Fe11 C102 C103 C104 59.6(3) . . . . ?
C101 C102 C103 Fe11 -58.4(3) . . . . ?
C119 C102 C103 Fe11 123.9(4) . . . . ?
C102 C103 C104 C105 -0.8(5) . . . . ?
Fe11 C103 C104 C105 59.2(3) . . . . ?
C102 C103 C104 Fe11 -60.1(3) . . . . ?
C103 C104 C105 C101 0.2(5) . . . . ?
Fe11 C104 C105 C101 59.5(3) . . . . ?
C103 C104 C105 Fe11 -59.3(3) . . . . ?
C102 C101 C105 C104 0.5(5) . . . . ?
C111 C101 C105 C104 177.9(4) . . . . ?
Fe11 C101 C105 C104 -59.5(3) . . . . ?
C102 C101 C105 Fe11 60.0(3) . . . . ?
C111 C101 C105 Fe11 -122.6(4) . . . . ?
C110 C106 C107 C108 -0.5(4) . . . . ?
Fe11 C106 C107 C108 -60.0(3) . . . . ?
C110 C106 C107 Fe11 59.6(3) . . . . ?
C106 C107 C108 C109 0.7(4) . . . . ?
Fe11 C107 C108 C109 -59.0(3) . . . . ?
C106 C107 C108 Fe11 59.7(3) . . . . ?
C107 C108 C109 C110 -0.7(5) . . . . ?
Fe11 C108 C109 C110 -59.6(3) . . . . ?
C107 C108 C109 Fe11 58.9(3) . . . . ?
C107 C106 C110 C109 0.0(4) . . . . ?
Fe11 C106 C110 C109 59.3(3) . . . . ?
C107 C106 C110 Fe11 -59.2(3) . . . . ?
C108 C109 C110 C106 0.4(5) . . . . ?
Fe11 C109 C110 C106 -59.4(3) . . . . ?
C108 C109 C110 Fe11 59.8(3) . . . . ?
C102 C101 C111 N101 -35.0(6) . . . . ?
C105 C101 C111 N101 148.2(4) . . . . ?
Fe11 C101 C111 N101 60.5(5) . . . . ?
N102 C113 C114 C115 178.4(4) . . . . ?
C118 C113 C114 C115 0.4(6) . . . . ?
C113 C114 C115 C116 1.1(6) . . . . ?
C114 C115 C116 C117 -2.1(6) . . . . ?
C114 C115 C116 N103 177.4(4) . . . . ?
C115 C116 C117 C118 1.5(6) . . . . ?
N103 C116 C117 C118 -178.0(4) . . . . ?
C116 C117 C118 C113 0.0(6) . . . . ?
N102 C113 C118 C117 -179.1(4) . . . . ?
C114 C113 C118 C117 -0.9(6) . . . . ?
O101 C112 N101 C111 12.8(6) . . . . ?
N102 C112 N101 C111 -167.0(4) . . . . ?
C101 C111 N101 C112 131.8(4) . . . . ?
O101 C112 N102 C113 0.8(7) . . . . ?
N101 C112 N102 C113 -179.4(4) . . . . ?
C118 C113 N102 C112 -171.1(4) . . . . ?
C114 C113 N102 C112 10.8(7) . . . . ?
C115 C116 N103 O103 177.2(4) . . . . ?
C117 C116 N103 O103 -3.3(6) . . . . ?
C115 C116 N103 O102 -4.1(6) . . . . ?
C117 C116 N103 O102 175.4(4) . . . . ?
C104 C103 Fe11 C105 -38.2(3) . . . . ?
C102 C103 Fe11 C105 82.3(3) . . . . ?
C104 C103 Fe11 C107 156.3(3) . . . . ?
C102 C103 Fe11 C107 -83.2(3) . . . . ?
C104 C103 Fe11 C106 -171.7(3) . . . . ?
C102 C103 Fe11 C106 -51.1(5) . . . . ?
C104 C103 Fe11 C109 74.0(3) . . . . ?
C102 C103 Fe11 C109 -165.5(3) . . . . ?
C102 C103 Fe11 C104 120.5(4) . . . . ?
C104 C103 Fe11 C110 45.6(8) . . . . ?
C102 C103 Fe11 C110 166.1(6) . . . . ?
C104 C103 Fe11 C101 -82.7(3) . . . . ?
C102 C103 Fe11 C101 37.8(3) . . . . ?
C104 C103 Fe11 C108 114.2(3) . . . . ?
C102 C103 Fe11 C108 -125.3(3) . . . . ?
C104 C103 Fe11 C102 -120.5(4) . . . . ?
C104 C105 Fe11 C103 37.8(3) . . . . ?
C101 C105 Fe11 C103 -81.6(3) . . . . ?
C104 C105 Fe11 C107 157.3(7) . . . . ?
C101 C105 Fe11 C107 37.9(8) . . . . ?
C104 C105 Fe11 C106 -166.4(3) . . . . ?
C101 C105 Fe11 C106 74.2(3) . . . . ?
C104 C105 Fe11 C109 -81.6(3) . . . . ?
C101 C105 Fe11 C109 159.0(2) . . . . ?
C101 C105 Fe11 C104 -119.4(4) . . . . ?
C104 C105 Fe11 C110 -125.3(3) . . . . ?
C101 C105 Fe11 C110 115.3(2) . . . . ?
C104 C105 Fe11 C101 119.4(4) . . . . ?
C104 C105 Fe11 C108 -45.4(5) . . . . ?
C101 C105 Fe11 C108 -164.8(3) . . . . ?
C104 C105 Fe11 C102 81.4(3) . . . . ?
C101 C105 Fe11 C102 -38.0(2) . . . . ?
C108 C107 Fe11 C103 -82.2(3) . . . . ?
C106 C107 Fe11 C103 158.8(3) . . . . ?
C108 C107 Fe11 C105 164.6(7) . . . . ?
C106 C107 Fe11 C105 45.6(8) . . . . ?
C108 C107 Fe11 C106 119.0(4) . . . . ?
C108 C107 Fe11 C109 37.5(2) . . . . ?
C106 C107 Fe11 C109 -81.5(3) . . . . ?
C108 C107 Fe11 C104 -48.2(5) . . . . ?
C106 C107 Fe11 C104 -167.2(4) . . . . ?
C108 C107 Fe11 C110 81.7(3) . . . . ?
C106 C107 Fe11 C110 -37.3(2) . . . . ?
C108 C107 Fe11 C101 -165.2(2) . . . . ?
C106 C107 Fe11 C101 75.8(3) . . . . ?
C106 C107 Fe11 C108 -119.0(4) . . . . ?
C108 C107 Fe11 C102 -124.5(3) . . . . ?
C106 C107 Fe11 C102 116.5(3) . . . . ?
C110 C106 Fe11 C103 -165.0(4) . . . . ?
C107 C106 Fe11 C103 -45.6(5) . . . . ?
C110 C106 Fe11 C105 73.9(3) . . . . ?
C107 C106 Fe11 C105 -166.7(3) . . . . ?
C110 C106 Fe11 C107 -119.4(4) . . . . ?
C110 C106 Fe11 C109 -37.9(3) . . . . ?
C107 C106 Fe11 C109 81.4(3) . . . . ?
C110 C106 Fe11 C104 36.7(7) . . . . ?
C107 C106 Fe11 C104 156.1(6) . . . . ?
C107 C106 Fe11 C110 119.4(4) . . . . ?
C110 C106 Fe11 C101 116.0(3) . . . . ?
C107 C106 Fe11 C101 -124.7(3) . . . . ?
C110 C106 Fe11 C108 -81.7(3) . . . . ?
C107 C106 Fe11 C108 37.7(2) . . . . ?
C110 C106 Fe11 C102 159.3(2) . . . . ?
C107 C106 Fe11 C102 -81.3(3) . . . . ?
C108 C109 Fe11 C103 72.5(3) . . . . ?
C110 C109 Fe11 C103 -168.4(3) . . . . ?
C108 C109 Fe11 C105 155.9(3) . . . . ?
C110 C109 Fe11 C105 -85.1(3) . . . . ?
C108 C109 Fe11 C107 -37.6(3) . . . . ?
C110 C109 Fe11 C107 81.5(3) . . . . ?
C108 C109 Fe11 C106 -81.6(3) . . . . ?
C110 C109 Fe11 C106 37.4(3) . . . . ?
C108 C109 Fe11 C104 113.3(3) . . . . ?
C110 C109 Fe11 C104 -127.7(3) . . . . ?
C108 C109 Fe11 C110 -119.1(4) . . . . ?
C108 C109 Fe11 C101 -169.6(4) . . . . ?
C110 C109 Fe11 C101 -50.5(5) . . . . ?
C110 C109 Fe11 C108 119.1(4) . . . . ?
C108 C109 Fe11 C102 40.0(7) . . . . ?
C110 C109 Fe11 C102 159.1(6) . . . . ?
C105 C104 Fe11 C103 -118.7(4) . . . . ?
C103 C104 Fe11 C105 118.7(4) . . . . ?
C103 C104 Fe11 C107 -49.3(5) . . . . ?
C105 C104 Fe11 C107 -167.9(4) . . . . ?
C103 C104 Fe11 C106 165.3(6) . . . . ?
C105 C104 Fe11 C106 46.7(8) . . . . ?
C103 C104 Fe11 C109 -125.1(3) . . . . ?
C105 C104 Fe11 C109 116.3(3) . . . . ?
C103 C104 Fe11 C110 -165.6(3) . . . . ?
C105 C104 Fe11 C110 75.7(3) . . . . ?
C103 C104 Fe11 C101 80.8(3) . . . . ?
C105 C104 Fe11 C101 -37.9(3) . . . . ?
C103 C104 Fe11 C108 -82.5(3) . . . . ?
C105 C104 Fe11 C108 158.8(3) . . . . ?
C103 C104 Fe11 C102 36.9(2) . . . . ?
C105 C104 Fe11 C102 -81.8(3) . . . . ?
C106 C110 Fe11 C103 155.4(6) . . . . ?
C109 C110 Fe11 C103 36.2(8) . . . . ?
C106 C110 Fe11 C105 -126.8(3) . . . . ?
C109 C110 Fe11 C105 114.0(3) . . . . ?
C106 C110 Fe11 C107 37.8(2) . . . . ?
C109 C110 Fe11 C107 -81.4(3) . . . . ?
C109 C110 Fe11 C106 -119.2(4) . . . . ?
C106 C110 Fe11 C109 119.2(4) . . . . ?
C106 C110 Fe11 C104 -169.0(2) . . . . ?
C109 C110 Fe11 C104 71.9(3) . . . . ?
C106 C110 Fe11 C101 -82.9(3) . . . . ?
C109 C110 Fe11 C101 158.0(3) . . . . ?
C106 C110 Fe11 C108 81.5(3) . . . . ?
C109 C110 Fe11 C108 -37.6(3) . . . . ?
C106 C110 Fe11 C102 -46.1(5) . . . . ?
C109 C110 Fe11 C102 -165.3(4) . . . . ?
C102 C101 Fe11 C103 -37.5(3) . . . . ?
C105 C101 Fe11 C103 81.1(3) . . . . ?
C111 C101 Fe11 C103 -163.3(4) . . . . ?
C102 C101 Fe11 C105 -118.6(4) . . . . ?
C111 C101 Fe11 C105 115.6(5) . . . . ?
C102 C101 Fe11 C107 72.5(3) . . . . ?
C105 C101 Fe11 C107 -168.8(3) . . . . ?
C111 C101 Fe11 C107 -53.2(4) . . . . ?
C102 C101 Fe11 C106 114.5(3) . . . . ?
C105 C101 Fe11 C106 -126.9(3) . . . . ?
C111 C101 Fe11 C106 -11.3(4) . . . . ?
C102 C101 Fe11 C109 -166.8(4) . . . . ?
C105 C101 Fe11 C109 -48.2(5) . . . . ?
C111 C101 Fe11 C109 67.4(6) . . . . ?
C102 C101 Fe11 C104 -81.1(3) . . . . ?
C105 C101 Fe11 C104 37.6(3) . . . . ?
C111 C101 Fe11 C104 153.2(4) . . . . ?
C102 C101 Fe11 C110 157.1(3) . . . . ?
C105 C101 Fe11 C110 -84.2(3) . . . . ?
C111 C101 Fe11 C110 31.4(5) . . . . ?
C102 C101 Fe11 C108 37.2(7) . . . . ?
C105 C101 Fe11 C108 155.9(5) . . . . ?
C111 C101 Fe11 C108 -88.5(7) . . . . ?
C105 C101 Fe11 C102 118.6(4) . . . . ?
C111 C101 Fe11 C102 -125.7(5) . . . . ?
C109 C108 Fe11 C103 -126.0(3) . . . . ?
C107 C108 Fe11 C103 114.7(3) . . . . ?
C109 C108 Fe11 C105 -52.0(5) . . . . ?
C107 C108 Fe11 C105 -171.4(4) . . . . ?
C109 C108 Fe11 C107 119.3(4) . . . . ?
C109 C108 Fe11 C106 81.4(3) . . . . ?
C107 C108 Fe11 C106 -37.9(3) . . . . ?
C107 C108 Fe11 C109 -119.3(4) . . . . ?
C109 C108 Fe11 C104 -83.9(3) . . . . ?
C107 C108 Fe11 C104 156.8(3) . . . . ?
C109 C108 Fe11 C110 37.9(3) . . . . ?
C107 C108 Fe11 C110 -81.4(3) . . . . ?
C109 C108 Fe11 C101 164.8(5) . . . . ?
C107 C108 Fe11 C101 45.5(7) . . . . ?
C109 C108 Fe11 C102 -166.3(3) . . . . ?
C107 C108 Fe11 C102 74.4(3) . . . . ?
C101 C102 Fe11 C103 119.2(4) . . . . ?
C119 C102 Fe11 C103 -117.6(5) . . . . ?
C103 C102 Fe11 C105 -80.9(3) . . . . ?
C101 C102 Fe11 C105 38.3(3) . . . . ?
C119 C102 Fe11 C105 161.5(4) . . . . ?
C103 C102 Fe11 C107 114.0(3) . . . . ?
C101 C102 Fe11 C107 -126.8(3) . . . . ?
C119 C102 Fe11 C107 -3.7(4) . . . . ?
C103 C102 Fe11 C106 156.4(3) . . . . ?
C101 C102 Fe11 C106 -84.3(3) . . . . ?
C119 C102 Fe11 C106 38.8(5) . . . . ?
C103 C102 Fe11 C109 42.4(7) . . . . ?
C101 C102 Fe11 C109 161.6(6) . . . . ?
C119 C102 Fe11 C109 -75.3(8) . . . . ?
C103 C102 Fe11 C104 -36.9(3) . . . . ?
C101 C102 Fe11 C104 82.3(3) . . . . ?
C119 C102 Fe11 C104 -154.5(4) . . . . ?
C103 C102 Fe11 C110 -171.0(4) . . . . ?
C101 C102 Fe11 C110 -51.8(5) . . . . ?
C119 C102 Fe11 C110 71.4(6) . . . . ?
C103 C102 Fe11 C101 -119.2(4) . . . . ?
C119 C102 Fe11 C101 123.1(5) . . . . ?
C103 C102 Fe11 C108 73.1(3) . . . . ?
C101 C102 Fe11 C108 -167.7(2) . . . . ?
C119 C102 Fe11 C108 -44.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O101 0.88 2.10 2.911(4) 153.8 1_655
N2 H2 O101 0.88 1.98 2.827(4) 161.5 1_655
N101 H101 O201 0.88 2.38 3.136(5) 143.6 .
N102 H102 O201 0.88 1.96 2.818(4) 166.0 .
O201 H21A O1 0.871(19) 1.87(2) 2.720(4) 164(5) .
O201 H21B O102 0.876(19) 2.42(3) 3.122(5) 137(4) 2

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.097
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 950564'
_audit_update_record             
;
2013-07-16 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

# EPSRC National Crystallography Service Code: 2010src0119

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
N-(4-nitrophenyl)-N'-ferrocenemethyl-urea 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H17 Fe N3 O3'
_chemical_formula_sum            'C18 H17 Fe N3 O3'
_chemical_formula_weight         379.20

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C c'

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

_cell_length_a                   5.7835(4)
_cell_length_b                   30.636(3)
_cell_length_c                   9.2241(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.405(6)
_cell_angle_gamma                90.00
_cell_volume                     1624.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    27617
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8325
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
 SADABS was used to perform the Absorption correction
Parameter refinement on 10145 reflections reduced R(int) from 0.1031 to 0.0605
Ratio of minimum to maximum apparent transmission: 0.798016
The given Tmin and Tmax were generated using the SHELX SIZE command.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8429
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         25.03
_reflns_number_total             2707
_reflns_number_gt                2546
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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 > 2σ(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 structure has been refined as a racemic twin with the rato of 
 enantiomers refined as 87:13.
;

_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)+(0.0000P)²+3.9646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_number_reflns         2707
_refine_ls_number_parameters     227
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2676(7) 0.19712(14) 0.6399(4) 0.0245(9) Uani 1 1 d . . .
C2 C 0.4961(7) 0.20020(13) 0.7161(4) 0.0226(8) Uani 1 1 d . . .
H2 H 0.6264 0.1830 0.6974 0.027 Uiso 1 1 calc R . .
C3 C 0.4964(7) 0.23316(13) 0.8244(4) 0.0268(9) Uani 1 1 d . . .
H3 H 0.6252 0.2417 0.8914 0.032 Uiso 1 1 calc R . .
C4 C 0.2684(7) 0.25109(14) 0.8139(4) 0.0276(9) Uani 1 1 d . . .
H4 H 0.2188 0.2741 0.8723 0.033 Uiso 1 1 calc R . .
C5 C 0.1277(7) 0.22891(12) 0.7016(4) 0.0226(9) Uani 1 1 d . . .
H5 H -0.0325 0.2343 0.6725 0.027 Uiso 1 1 calc R . .
C6 C 0.1015(8) 0.12630(14) 0.8786(5) 0.0315(10) Uani 1 1 d . . .
H6 H 0.0329 0.1085 0.8011 0.038 Uiso 1 1 calc R . .
C7 C 0.3390(7) 0.12511(14) 0.9410(4) 0.0304(10) Uani 1 1 d . . .
H7 H 0.4569 0.1065 0.9122 0.036 Uiso 1 1 calc R . .
C8 C 0.3667(7) 0.15646(15) 1.0529(4) 0.0329(10) Uani 1 1 d . . .
H8 H 0.5066 0.1627 1.1134 0.040 Uiso 1 1 calc R . .
C9 C 0.1500(8) 0.17708(15) 1.0593(4) 0.0313(10) Uani 1 1 d . . .
H9 H 0.1194 0.1997 1.1251 0.038 Uiso 1 1 calc R . .
C10 C -0.0127(7) 0.15872(14) 0.9529(4) 0.0295(10) Uani 1 1 d . . .
H10 H -0.1720 0.1667 0.9340 0.035 Uiso 1 1 calc R . .
C11 C 0.1904(7) 0.16670(13) 0.5158(4) 0.0244(8) Uani 1 1 d . . .
H11A H 0.0227 0.1603 0.5163 0.029 Uiso 1 1 calc R . .
H11B H 0.2109 0.1814 0.4225 0.029 Uiso 1 1 calc R . .
C12 C 0.5111(6) 0.12074(13) 0.4553(4) 0.0228(9) Uani 1 1 d . . .
C13 C 0.7805(7) 0.06119(13) 0.3925(4) 0.0225(9) Uani 1 1 d . . .
C14 C 0.8419(7) 0.01751(13) 0.4235(4) 0.0249(9) Uani 1 1 d . . .
H14 H 0.7657 0.0017 0.4930 0.030 Uiso 1 1 calc R . .
C15 C 1.0106(7) -0.00241(14) 0.3542(4) 0.0272(9) Uani 1 1 d . . .
H15 H 1.0494 -0.0322 0.3732 0.033 Uiso 1 1 calc R . .
C16 C 1.1243(7) 0.02151(13) 0.2556(4) 0.0233(9) Uani 1 1 d . . .
C17 C 1.0682(7) 0.06460(13) 0.2243(4) 0.0259(9) Uani 1 1 d . . .
H17 H 1.1491 0.0804 0.1571 0.031 Uiso 1 1 calc R . .
C18 C 0.8938(7) 0.08450(14) 0.2911(4) 0.0216(9) Uani 1 1 d . . .
H18 H 0.8511 0.1139 0.2683 0.026 Uiso 1 1 calc R . .
N1 N 0.3197(5) 0.12567(11) 0.5241(3) 0.0227(7) Uani 1 1 d . . .
H1A H 0.2716 0.1038 0.5749 0.027 Uiso 1 1 calc R . .
N2 N 0.6042(6) 0.07856(12) 0.4683(4) 0.0252(8) Uani 1 1 d . . .
H2A H 0.5459 0.0611 0.5305 0.030 Uiso 1 1 calc R . .
N3 N 1.3049(6) 0.00085(12) 0.1831(3) 0.0299(8) Uani 1 1 d . . .
O1 O 0.5966(5) 0.14973(9) 0.3885(3) 0.0283(6) Uani 1 1 d . . .
O2 O 1.3361(5) -0.03933(10) 0.1993(3) 0.0384(8) Uani 1 1 d . . .
O3 O 1.4201(5) 0.02311(10) 0.1070(3) 0.0372(7) Uani 1 1 d . . .
Fe1 Fe 0.25813(8) 0.185579(16) 0.85773(7) 0.02148(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.424(6) . ?
C1 C2 1.429(5) . ?
C1 C11 1.505(5) . ?
C1 Fe1 2.047(4) . ?
C2 C3 1.420(6) . ?
C2 Fe1 2.050(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(6) . ?
C3 Fe1 2.053(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(6) . ?
C4 Fe1 2.049(4) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.040(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.412(6) . ?
C6 C7 1.429(6) . ?
C6 Fe1 2.048(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(6) . ?
C7 Fe1 2.040(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(6) . ?
C8 Fe1 2.044(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(6) . ?
C9 Fe1 2.044(4) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.051(4) . ?
C10 H10 0.9500 . ?
C11 N1 1.460(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.217(5) . ?
C12 N1 1.344(5) . ?
C12 N2 1.400(5) . ?
C13 C18 1.396(6) . ?
C13 N2 1.404(5) . ?
C13 C14 1.406(5) . ?
C14 C15 1.368(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(6) . ?
C16 N3 1.447(5) . ?
C17 C18 1.382(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?
N3 O3 1.227(4) . ?
N3 O2 1.251(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 107.1(3) . . ?
C5 C1 C11 126.4(4) . . ?
C2 C1 C11 126.5(4) . . ?
C5 C1 Fe1 69.4(2) . . ?
C2 C1 Fe1 69.7(2) . . ?
C11 C1 Fe1 127.0(3) . . ?
C3 C2 C1 108.7(4) . . ?
C3 C2 Fe1 69.8(2) . . ?
C1 C2 Fe1 69.4(2) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 126.7 . . ?
C2 C3 C4 107.4(4) . . ?
C2 C3 Fe1 69.7(2) . . ?
C4 C3 Fe1 69.6(2) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
Fe1 C3 H3 126.0 . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 Fe1 69.4(2) . . ?
C3 C4 Fe1 69.8(2) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.6 . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 Fe1 70.1(2) . . ?
C1 C5 Fe1 69.8(2) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.8 . . ?
C10 C6 C7 107.6(4) . . ?
C10 C6 Fe1 70.0(2) . . ?
C7 C6 Fe1 69.2(2) . . ?
C10 C6 H6 126.2 . . ?
C7 C6 H6 126.2 . . ?
Fe1 C6 H6 126.2 . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 Fe1 70.0(2) . . ?
C6 C7 Fe1 69.8(2) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 125.6 . . ?
C7 C8 C9 107.9(4) . . ?
C7 C8 Fe1 69.7(2) . . ?
C9 C8 Fe1 69.8(2) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 126.0 . . ?
C10 C9 C8 108.7(4) . . ?
C10 C9 Fe1 70.3(2) . . ?
C8 C9 Fe1 69.8(2) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Fe1 C9 H9 125.8 . . ?
C9 C10 C6 108.0(4) . . ?
C9 C10 Fe1 69.7(2) . . ?
C6 C10 Fe1 69.7(2) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.1 . . ?
N1 C11 C1 112.8(3) . . ?
N1 C11 H11A 109.0 . . ?
C1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
C1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O1 C12 N1 124.0(4) . . ?
O1 C12 N2 122.9(3) . . ?
N1 C12 N2 113.1(3) . . ?
C18 C13 N2 124.1(4) . . ?
C18 C13 C14 119.8(4) . . ?
N2 C13 C14 116.2(3) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 N3 119.1(3) . . ?
C15 C16 N3 119.4(4) . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C12 N1 C11 121.1(3) . . ?
C12 N1 H1A 119.5 . . ?
C11 N1 H1A 119.5 . . ?
C12 N2 C13 127.0(3) . . ?
C12 N2 H2A 116.5 . . ?
C13 N2 H2A 116.5 . . ?
O3 N3 O2 122.3(3) . . ?
O3 N3 C16 119.1(3) . . ?
O2 N3 C16 118.5(3) . . ?
C7 Fe1 C5 155.23(16) . . ?
C7 Fe1 C9 67.79(17) . . ?
C5 Fe1 C9 126.77(16) . . ?
C7 Fe1 C8 40.26(17) . . ?
C5 Fe1 C8 163.46(16) . . ?
C9 Fe1 C8 40.38(17) . . ?
C7 Fe1 C1 119.78(17) . . ?
C5 Fe1 C1 40.80(16) . . ?
C9 Fe1 C1 163.66(16) . . ?
C8 Fe1 C1 154.25(17) . . ?
C7 Fe1 C6 40.93(17) . . ?
C5 Fe1 C6 120.71(17) . . ?
C9 Fe1 C6 67.54(18) . . ?
C8 Fe1 C6 68.03(18) . . ?
C1 Fe1 C6 107.81(17) . . ?
C7 Fe1 C4 162.40(17) . . ?
C5 Fe1 C4 40.56(16) . . ?
C9 Fe1 C4 108.84(16) . . ?
C8 Fe1 C4 126.03(17) . . ?
C1 Fe1 C4 68.45(16) . . ?
C6 Fe1 C4 155.47(18) . . ?
C7 Fe1 C2 107.24(16) . . ?
C5 Fe1 C2 68.27(15) . . ?
C9 Fe1 C2 154.57(16) . . ?
C8 Fe1 C2 119.63(16) . . ?
C1 Fe1 C2 40.84(15) . . ?
C6 Fe1 C2 126.08(16) . . ?
C4 Fe1 C2 67.92(16) . . ?
C7 Fe1 C10 68.18(17) . . ?
C5 Fe1 C10 108.86(16) . . ?
C9 Fe1 C10 39.97(18) . . ?
C8 Fe1 C10 67.80(16) . . ?
C1 Fe1 C10 126.49(16) . . ?
C6 Fe1 C10 40.29(17) . . ?
C4 Fe1 C10 121.18(17) . . ?
C2 Fe1 C10 163.60(16) . . ?
C7 Fe1 C3 124.88(17) . . ?
C5 Fe1 C3 68.51(16) . . ?
C9 Fe1 C3 120.38(18) . . ?
C8 Fe1 C3 107.25(17) . . ?
C1 Fe1 C3 68.79(16) . . ?
C6 Fe1 C3 162.78(17) . . ?
C4 Fe1 C3 40.55(16) . . ?
C2 Fe1 C3 40.51(15) . . ?
C10 Fe1 C3 155.02(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.6(4) . . . . ?
C11 C1 C2 C3 179.4(4) . . . . ?
Fe1 C1 C2 C3 -59.0(3) . . . . ?
C5 C1 C2 Fe1 59.6(3) . . . . ?
C11 C1 C2 Fe1 -121.6(4) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
Fe1 C2 C3 C4 -59.6(3) . . . . ?
C1 C2 C3 Fe1 58.7(3) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
Fe1 C3 C4 C5 -58.8(3) . . . . ?
C2 C3 C4 Fe1 59.7(3) . . . . ?
C3 C4 C5 C1 -0.5(4) . . . . ?
Fe1 C4 C5 C1 -59.6(3) . . . . ?
C3 C4 C5 Fe1 59.1(3) . . . . ?
C2 C1 C5 C4 0.0(4) . . . . ?
C11 C1 C5 C4 -178.9(4) . . . . ?
Fe1 C1 C5 C4 59.7(3) . . . . ?
C2 C1 C5 Fe1 -59.8(3) . . . . ?
C11 C1 C5 Fe1 121.4(4) . . . . ?
C10 C6 C7 C8 0.4(5) . . . . ?
Fe1 C6 C7 C8 60.1(3) . . . . ?
C10 C6 C7 Fe1 -59.7(3) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
Fe1 C7 C8 C9 59.6(3) . . . . ?
C6 C7 C8 Fe1 -59.9(3) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
Fe1 C8 C9 C10 59.8(3) . . . . ?
C7 C8 C9 Fe1 -59.5(3) . . . . ?
C8 C9 C10 C6 0.0(5) . . . . ?
Fe1 C9 C10 C6 59.4(3) . . . . ?
C8 C9 C10 Fe1 -59.4(3) . . . . ?
C7 C6 C10 C9 -0.2(5) . . . . ?
Fe1 C6 C10 C9 -59.4(3) . . . . ?
C7 C6 C10 Fe1 59.2(3) . . . . ?
C5 C1 C11 N1 -150.9(4) . . . . ?
C2 C1 C11 N1 30.5(6) . . . . ?
Fe1 C1 C11 N1 -60.5(5) . . . . ?
C18 C13 C14 C15 -0.5(6) . . . . ?
N2 C13 C14 C15 179.4(4) . . . . ?
C13 C14 C15 C16 1.6(6) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C14 C15 C16 N3 179.2(3) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
N3 C16 C17 C18 179.1(4) . . . . ?
C16 C17 C18 C13 1.7(6) . . . . ?
N2 C13 C18 C17 178.9(4) . . . . ?
C14 C13 C18 C17 -1.2(6) . . . . ?
O1 C12 N1 C11 3.7(5) . . . . ?
N2 C12 N1 C11 -176.5(3) . . . . ?
C1 C11 N1 C12 -92.8(4) . . . . ?
O1 C12 N2 C13 -10.2(6) . . . . ?
N1 C12 N2 C13 170.0(4) . . . . ?
C18 C13 N2 C12 0.8(7) . . . . ?
C14 C13 N2 C12 -179.2(4) . . . . ?
C17 C16 N3 O3 7.3(6) . . . . ?
C15 C16 N3 O3 -173.1(3) . . . . ?
C17 C16 N3 O2 -172.0(3) . . . . ?
C15 C16 N3 O2 7.7(6) . . . . ?
C8 C7 Fe1 C5 -168.9(3) . . . . ?
C6 C7 Fe1 C5 -50.3(5) . . . . ?
C8 C7 Fe1 C9 -37.7(3) . . . . ?
C6 C7 Fe1 C9 80.9(3) . . . . ?
C6 C7 Fe1 C8 118.6(3) . . . . ?
C8 C7 Fe1 C1 158.4(2) . . . . ?
C6 C7 Fe1 C1 -83.0(3) . . . . ?
C8 C7 Fe1 C6 -118.6(3) . . . . ?
C8 C7 Fe1 C4 44.6(6) . . . . ?
C6 C7 Fe1 C4 163.2(5) . . . . ?
C8 C7 Fe1 C2 115.8(2) . . . . ?
C6 C7 Fe1 C2 -125.7(2) . . . . ?
C8 C7 Fe1 C10 -81.0(3) . . . . ?
C6 C7 Fe1 C10 37.6(2) . . . . ?
C8 C7 Fe1 C3 74.7(3) . . . . ?
C6 C7 Fe1 C3 -166.7(2) . . . . ?
C4 C5 Fe1 C7 -165.1(4) . . . . ?
C1 C5 Fe1 C7 -45.8(5) . . . . ?
C4 C5 Fe1 C9 75.3(3) . . . . ?
C1 C5 Fe1 C9 -165.4(2) . . . . ?
C4 C5 Fe1 C8 40.9(7) . . . . ?
C1 C5 Fe1 C8 160.1(5) . . . . ?
C4 C5 Fe1 C1 -119.3(3) . . . . ?
C4 C5 Fe1 C6 159.0(2) . . . . ?
C1 C5 Fe1 C6 -81.7(3) . . . . ?
C1 C5 Fe1 C4 119.3(3) . . . . ?
C4 C5 Fe1 C2 -81.0(2) . . . . ?
C1 C5 Fe1 C2 38.3(2) . . . . ?
C4 C5 Fe1 C10 116.2(2) . . . . ?
C1 C5 Fe1 C10 -124.5(2) . . . . ?
C4 C5 Fe1 C3 -37.3(2) . . . . ?
C1 C5 Fe1 C3 82.0(2) . . . . ?
C10 C9 Fe1 C7 -82.1(3) . . . . ?
C8 C9 Fe1 C7 37.6(3) . . . . ?
C10 C9 Fe1 C5 74.7(3) . . . . ?
C8 C9 Fe1 C5 -165.6(3) . . . . ?
C10 C9 Fe1 C8 -119.7(4) . . . . ?
C10 C9 Fe1 C1 38.9(8) . . . . ?
C8 C9 Fe1 C1 158.5(6) . . . . ?
C10 C9 Fe1 C6 -37.7(3) . . . . ?
C8 C9 Fe1 C6 82.0(3) . . . . ?
C10 C9 Fe1 C4 116.4(3) . . . . ?
C8 C9 Fe1 C4 -123.9(3) . . . . ?
C10 C9 Fe1 C2 -165.6(4) . . . . ?
C8 C9 Fe1 C2 -45.9(5) . . . . ?
C8 C9 Fe1 C10 119.7(4) . . . . ?
C10 C9 Fe1 C3 159.5(2) . . . . ?
C8 C9 Fe1 C3 -80.9(3) . . . . ?
C9 C8 Fe1 C7 -119.1(4) . . . . ?
C7 C8 Fe1 C5 163.5(5) . . . . ?
C9 C8 Fe1 C5 44.4(7) . . . . ?
C7 C8 Fe1 C9 119.1(4) . . . . ?
C7 C8 Fe1 C1 -47.2(5) . . . . ?
C9 C8 Fe1 C1 -166.3(4) . . . . ?
C7 C8 Fe1 C6 38.4(2) . . . . ?
C9 C8 Fe1 C6 -80.7(3) . . . . ?
C7 C8 Fe1 C4 -164.8(2) . . . . ?
C9 C8 Fe1 C4 76.2(3) . . . . ?
C7 C8 Fe1 C2 -81.7(3) . . . . ?
C9 C8 Fe1 C2 159.2(3) . . . . ?
C7 C8 Fe1 C10 82.0(3) . . . . ?
C9 C8 Fe1 C10 -37.1(3) . . . . ?
C7 C8 Fe1 C3 -124.1(2) . . . . ?
C9 C8 Fe1 C3 116.9(3) . . . . ?
C5 C1 Fe1 C7 159.7(2) . . . . ?
C2 C1 Fe1 C7 -82.0(3) . . . . ?
C11 C1 Fe1 C7 39.0(4) . . . . ?
C2 C1 Fe1 C5 118.3(3) . . . . ?
C11 C1 Fe1 C5 -120.7(5) . . . . ?
C5 C1 Fe1 C9 45.9(7) . . . . ?
C2 C1 Fe1 C9 164.2(6) . . . . ?
C11 C1 Fe1 C9 -74.8(8) . . . . ?
C5 C1 Fe1 C8 -167.1(4) . . . . ?
C2 C1 Fe1 C8 -48.8(5) . . . . ?
C11 C1 Fe1 C8 72.2(5) . . . . ?
C5 C1 Fe1 C6 116.7(3) . . . . ?
C2 C1 Fe1 C6 -125.0(3) . . . . ?
C11 C1 Fe1 C6 -4.1(4) . . . . ?
C5 C1 Fe1 C4 -37.6(2) . . . . ?
C2 C1 Fe1 C4 80.7(3) . . . . ?
C11 C1 Fe1 C4 -158.3(4) . . . . ?
C5 C1 Fe1 C2 -118.3(3) . . . . ?
C11 C1 Fe1 C2 121.0(5) . . . . ?
C5 C1 Fe1 C10 76.0(3) . . . . ?
C2 C1 Fe1 C10 -165.7(2) . . . . ?
C11 C1 Fe1 C10 -44.7(4) . . . . ?
C5 C1 Fe1 C3 -81.3(3) . . . . ?
C2 C1 Fe1 C3 37.0(2) . . . . ?
C11 C1 Fe1 C3 158.0(4) . . . . ?
C10 C6 Fe1 C7 118.9(3) . . . . ?
C10 C6 Fe1 C5 -83.2(3) . . . . ?
C7 C6 Fe1 C5 158.0(2) . . . . ?
C10 C6 Fe1 C9 37.4(2) . . . . ?
C7 C6 Fe1 C9 -81.5(3) . . . . ?
C10 C6 Fe1 C8 81.1(3) . . . . ?
C7 C6 Fe1 C8 -37.7(2) . . . . ?
C10 C6 Fe1 C1 -125.9(2) . . . . ?
C7 C6 Fe1 C1 115.2(3) . . . . ?
C10 C6 Fe1 C4 -49.0(5) . . . . ?
C7 C6 Fe1 C4 -167.8(3) . . . . ?
C10 C6 Fe1 C2 -167.4(2) . . . . ?
C7 C6 Fe1 C2 73.7(3) . . . . ?
C7 C6 Fe1 C10 -118.9(3) . . . . ?
C10 C6 Fe1 C3 158.3(5) . . . . ?
C7 C6 Fe1 C3 39.5(7) . . . . ?
C5 C4 Fe1 C7 159.2(5) . . . . ?
C3 C4 Fe1 C7 39.2(6) . . . . ?
C3 C4 Fe1 C5 -119.9(3) . . . . ?
C5 C4 Fe1 C9 -125.0(2) . . . . ?
C3 C4 Fe1 C9 115.0(2) . . . . ?
C5 C4 Fe1 C8 -166.7(2) . . . . ?
C3 C4 Fe1 C8 73.4(3) . . . . ?
C5 C4 Fe1 C1 37.8(2) . . . . ?
C3 C4 Fe1 C1 -82.1(2) . . . . ?
C5 C4 Fe1 C6 -48.0(5) . . . . ?
C3 C4 Fe1 C6 -167.9(4) . . . . ?
C5 C4 Fe1 C2 81.9(2) . . . . ?
C3 C4 Fe1 C2 -38.0(2) . . . . ?
C5 C4 Fe1 C10 -82.8(2) . . . . ?
C3 C4 Fe1 C10 157.3(2) . . . . ?
C5 C4 Fe1 C3 119.9(3) . . . . ?
C3 C2 Fe1 C7 -124.0(2) . . . . ?
C1 C2 Fe1 C7 115.9(3) . . . . ?
C3 C2 Fe1 C5 81.9(3) . . . . ?
C1 C2 Fe1 C5 -38.3(2) . . . . ?
C3 C2 Fe1 C9 -49.6(5) . . . . ?
C1 C2 Fe1 C9 -169.7(4) . . . . ?
C3 C2 Fe1 C8 -81.9(3) . . . . ?
C1 C2 Fe1 C8 157.9(2) . . . . ?
C3 C2 Fe1 C1 120.2(3) . . . . ?
C3 C2 Fe1 C6 -165.1(2) . . . . ?
C1 C2 Fe1 C6 74.7(3) . . . . ?
C3 C2 Fe1 C4 38.0(2) . . . . ?
C1 C2 Fe1 C4 -82.1(3) . . . . ?
C3 C2 Fe1 C10 164.9(6) . . . . ?
C1 C2 Fe1 C10 44.8(7) . . . . ?
C1 C2 Fe1 C3 -120.2(3) . . . . ?
C9 C10 Fe1 C7 81.0(3) . . . . ?
C6 C10 Fe1 C7 -38.2(2) . . . . ?
C9 C10 Fe1 C5 -125.2(3) . . . . ?
C6 C10 Fe1 C5 115.6(3) . . . . ?
C6 C10 Fe1 C9 -119.2(4) . . . . ?
C9 C10 Fe1 C8 37.4(3) . . . . ?
C6 C10 Fe1 C8 -81.8(3) . . . . ?
C9 C10 Fe1 C1 -167.3(3) . . . . ?
C6 C10 Fe1 C1 73.5(3) . . . . ?
C9 C10 Fe1 C6 119.2(4) . . . . ?
C9 C10 Fe1 C4 -82.3(3) . . . . ?
C6 C10 Fe1 C4 158.5(2) . . . . ?
C9 C10 Fe1 C2 157.8(5) . . . . ?
C6 C10 Fe1 C2 38.6(7) . . . . ?
C9 C10 Fe1 C3 -45.8(5) . . . . ?
C6 C10 Fe1 C3 -165.0(4) . . . . ?
C2 C3 Fe1 C7 74.9(3) . . . . ?
C4 C3 Fe1 C7 -166.5(2) . . . . ?
C2 C3 Fe1 C5 -81.3(2) . . . . ?
C4 C3 Fe1 C5 37.3(2) . . . . ?
C2 C3 Fe1 C9 157.7(2) . . . . ?
C4 C3 Fe1 C9 -83.7(3) . . . . ?
C2 C3 Fe1 C8 115.7(2) . . . . ?
C4 C3 Fe1 C8 -125.8(2) . . . . ?
C2 C3 Fe1 C1 -37.3(2) . . . . ?
C4 C3 Fe1 C1 81.2(2) . . . . ?
C2 C3 Fe1 C6 44.4(7) . . . . ?
C4 C3 Fe1 C6 163.0(5) . . . . ?
C2 C3 Fe1 C4 -118.5(3) . . . . ?
C4 C3 Fe1 C2 118.5(3) . . . . ?
C2 C3 Fe1 C10 -170.0(4) . . . . ?
C4 C3 Fe1 C10 -51.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O2 0.88 2.29 3.096(4) 151.4 2_455
N2 H2A O2 0.88 2.18 3.021(4) 159.4 2_455

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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 950565'
_audit_update_record             
;
2013-07-16 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

# EPSRC National Crystallography Service Code: 2010src0532

# start Validation Reply Form
_vrf_PLAT420_6                   
;
PROBLEM: D-H Without Acceptor       O101   -   H01B   ...          ?
RESPONSE: There is no suitable strong hydrogen bond acceptor 
available for O(101)-H(01B). However, O(101)-H(01B) does form an 
O-H...pi interaction with the C(32)-C(37) ring, (O(101)...ring 
centroid = 3.21 Angstroms, H(01B)...ring centroid = 2.39 
Angstroms, O(101)-H(01B)...ring centroid = 159 degrees).
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(R,R)-(-)-N,N'-[1-(1-Ferrocenyl-2-phenyl)-ethyl]-urea
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H36 Fe2 N2 O, H2 O'
_chemical_formula_sum            'C37 H38 Fe2 N2 O2'
_chemical_formula_weight         654.39

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           Orthorhombic
_symmetry_space_group_name_H-M   'P 2(1) 2(1) 2(1)'

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

_cell_length_a                   6.2750(2)
_cell_length_b                   19.7316(7)
_cell_length_c                   24.4396(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3026.01(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    28152
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7960
_exptl_absorpt_correction_T_max  0.9804
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
  SADABS was used to perform the Absorption correction
Estimated minimum and maximum transmission from 
SADABS: 0.6414 and 0.7456
The given Tmin and Tmax were generated using the SHELX SIZE command.
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26247
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5342
_reflns_number_gt                4283
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0167P)²+1.0490P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.050(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5342
_refine_ls_number_parameters     394
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1508(6) 0.1842(2) 0.12453(16) 0.0164(10) Uani 1 1 d . . .
C2 C 0.1063(7) 0.1904(2) 0.06766(16) 0.0186(10) Uani 1 1 d . . .
H2 H -0.0291 0.1839 0.0511 0.022 Uiso 1 1 calc R . .
C3 C 0.2957(7) 0.2076(2) 0.03982(16) 0.0245(11) Uani 1 1 d . . .
H3 H 0.3102 0.2148 0.0016 0.029 Uiso 1 1 calc R . .
C4 C 0.4603(7) 0.2121(2) 0.07929(16) 0.0270(11) Uani 1 1 d . . .
H4 H 0.6050 0.2229 0.0719 0.032 Uiso 1 1 calc R . .
C5 C 0.3734(6) 0.1979(2) 0.13170(17) 0.0198(10) Uani 1 1 d . . .
H5 H 0.4489 0.1976 0.1654 0.024 Uiso 1 1 calc R . .
C6 C 0.1074(10) 0.3494(2) 0.1503(2) 0.0522(14) Uani 1 1 d U . .
H6 H 0.0529 0.3401 0.1858 0.063 Uiso 1 1 calc R . .
C7 C -0.0110(7) 0.3504(2) 0.1012(2) 0.0427(12) Uani 1 1 d U . .
H7 H -0.1592 0.3417 0.0974 0.051 Uiso 1 1 calc R . .
C8 C 0.1317(8) 0.3666(2) 0.05899(19) 0.0315(11) Uani 1 1 d U . .
H8 H 0.0962 0.3708 0.0214 0.038 Uiso 1 1 calc R . .
C9 C 0.3319(8) 0.3756(3) 0.0811(2) 0.0415(12) Uani 1 1 d U . .
H9 H 0.4568 0.3872 0.0612 0.050 Uiso 1 1 calc R . .
C10 C 0.3205(9) 0.3646(3) 0.1374(2) 0.0517(14) Uani 1 1 d U . .
H10 H 0.4358 0.3671 0.1625 0.062 Uiso 1 1 calc R . .
C11 C -0.0112(6) 0.2130(2) 0.40109(17) 0.0181(9) Uani 1 1 d . . .
C12 C 0.2085(6) 0.2192(2) 0.41575(15) 0.0212(10) Uani 1 1 d . . .
H12 H 0.3133 0.2443 0.3964 0.025 Uiso 1 1 calc R . .
C13 C 0.2427(7) 0.1810(2) 0.46437(16) 0.0248(11) Uani 1 1 d . . .
H13 H 0.3747 0.1762 0.4830 0.030 Uiso 1 1 calc R . .
C14 C 0.0477(7) 0.1516(2) 0.48018(16) 0.0225(11) Uani 1 1 d . . .
H14 H 0.0254 0.1238 0.5114 0.027 Uiso 1 1 calc R . .
C15 C -0.1107(7) 0.1709(2) 0.44123(16) 0.0225(11) Uani 1 1 d . . .
H15 H -0.2566 0.1581 0.4419 0.027 Uiso 1 1 calc R . .
C16 C 0.0538(7) 0.0699(2) 0.33269(18) 0.0309(11) Uani 1 1 d U . .
H16 H -0.0527 0.0837 0.3074 0.037 Uiso 1 1 calc R . .
C17 C 0.2686(8) 0.0891(2) 0.33161(18) 0.0359(11) Uani 1 1 d U . .
H17 H 0.3334 0.1180 0.3053 0.043 Uiso 1 1 calc R . .
C18 C 0.3729(8) 0.0579(2) 0.37674(19) 0.0370(11) Uani 1 1 d U . .
H18 H 0.5194 0.0623 0.3860 0.044 Uiso 1 1 calc R . .
C19 C 0.2205(7) 0.0194(2) 0.4052(2) 0.0323(10) Uani 1 1 d U . .
H19 H 0.2459 -0.0066 0.4373 0.039 Uiso 1 1 calc R . .
C20 C 0.0232(7) 0.0262(2) 0.37805(17) 0.0280(10) Uani 1 1 d U . .
H20 H -0.1070 0.0052 0.3883 0.034 Uiso 1 1 calc R . .
C21 C -0.0051(6) 0.1638(2) 0.16786(15) 0.0184(10) Uani 1 1 d . . .
H21 H -0.1502 0.1793 0.1565 0.022 Uiso 1 1 calc R . .
C22 C -0.0923(7) 0.2057(2) 0.26109(15) 0.0184(10) Uani 1 1 d . . .
C23 C -0.1245(6) 0.2498(2) 0.35572(14) 0.0209(10) Uani 1 1 d . . .
H23 H -0.2719 0.2311 0.3522 0.025 Uiso 1 1 calc R . .
C24 C -0.0101(7) 0.0859(2) 0.17488(16) 0.0216(11) Uani 1 1 d . . .
H24A H 0.1306 0.0704 0.1883 0.026 Uiso 1 1 calc R . .
H24B H -0.1176 0.0741 0.2029 0.026 Uiso 1 1 calc R . .
C25 C -0.0625(7) 0.0491(2) 0.12235(16) 0.0174(10) Uani 1 1 d . . .
C26 C -0.2668(6) 0.05194(19) 0.09989(18) 0.0225(9) Uani 1 1 d . . .
H26 H -0.3755 0.0766 0.1182 0.027 Uiso 1 1 calc R . .
C27 C -0.3123(7) 0.0192(2) 0.05122(17) 0.0256(11) Uani 1 1 d . . .
H27 H -0.4520 0.0219 0.0364 0.031 Uiso 1 1 calc R . .
C28 C -0.1582(7) -0.0170(2) 0.02408(16) 0.0277(11) Uani 1 1 d . . .
H28 H -0.1905 -0.0392 -0.0094 0.033 Uiso 1 1 calc R . .
C29 C 0.0444(7) -0.0208(2) 0.04604(17) 0.0294(12) Uani 1 1 d . . .
H29 H 0.1515 -0.0463 0.0279 0.035 Uiso 1 1 calc R . .
C30 C 0.0922(6) 0.0126(2) 0.09461(19) 0.0228(10) Uani 1 1 d . . .
H30 H 0.2327 0.0103 0.1090 0.027 Uiso 1 1 calc R . .
C31 C -0.1395(7) 0.3256(2) 0.37243(16) 0.0213(10) Uani 1 1 d . . .
H31A H -0.2042 0.3283 0.4093 0.026 Uiso 1 1 calc R . .
H31B H 0.0068 0.3441 0.3751 0.026 Uiso 1 1 calc R . .
C32 C -0.2661(7) 0.3701(2) 0.33429(15) 0.0196(10) Uani 1 1 d . . .
C33 C -0.1815(6) 0.3933(2) 0.28528(16) 0.0223(10) Uani 1 1 d . . .
H33 H -0.0404 0.3808 0.2754 0.027 Uiso 1 1 calc R . .
C34 C -0.2985(8) 0.4344(2) 0.25033(18) 0.0313(12) Uani 1 1 d . . .
H34 H -0.2368 0.4502 0.2172 0.038 Uiso 1 1 calc R . .
C35 C -0.5050(7) 0.4525(2) 0.26386(19) 0.0341(13) Uani 1 1 d . . .
H35 H -0.5860 0.4799 0.2396 0.041 Uiso 1 1 calc R . .
C36 C -0.5928(7) 0.4308(2) 0.3120(2) 0.0324(13) Uani 1 1 d . . .
H36 H -0.7340 0.4438 0.3214 0.039 Uiso 1 1 calc R . .
C37 C -0.4746(6) 0.3898(2) 0.34717(17) 0.0248(11) Uani 1 1 d . . .
H37 H -0.5367 0.3748 0.3805 0.030 Uiso 1 1 calc R . .
N1 N 0.0498(5) 0.19691(17) 0.21963(12) 0.0196(9) Uani 1 1 d . . .
H1 H 0.1808 0.2118 0.2241 0.023 Uiso 1 1 calc R . .
N2 N -0.0163(5) 0.24324(17) 0.30338(12) 0.0178(8) Uani 1 1 d . . .
H2A H 0.1052 0.2648 0.2988 0.021 Uiso 1 1 calc R . .
O1 O -0.2753(4) 0.18138(14) 0.25908(10) 0.0219(7) Uani 1 1 d . . .
Fe1 Fe 0.22509(8) 0.27965(3) 0.09727(2) 0.02096(16) Uani 1 1 d . . .
Fe2 Fe 0.13083(8) 0.11948(3) 0.40363(2) 0.02096(15) Uani 1 1 d . . .
O101 O 0.4072(4) 0.26907(17) 0.26552(13) 0.0309(8) Uani 1 1 d D . .
H01A H 0.516(5) 0.2425(17) 0.2661(18) 0.046 Uiso 1 1 d D . .
H01B H 0.440(7) 0.3111(10) 0.2677(19) 0.046 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.423(5) . ?
C1 C5 1.433(6) . ?
C1 C21 1.497(5) . ?
C1 Fe1 2.052(4) . ?
C2 C3 1.411(6) . ?
C2 Fe1 2.045(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(5) . ?
C3 Fe1 2.047(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(5) . ?
C4 Fe1 2.036(4) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.043(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.406(7) . ?
C6 C7 1.413(7) . ?
C6 Fe1 2.030(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(6) . ?
C7 Fe1 2.038(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(6) . ?
C8 Fe1 2.041(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(7) . ?
C9 Fe1 2.046(5) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.033(5) . ?
C10 H10 0.9500 . ?
C11 C15 1.429(6) . ?
C11 C12 1.430(5) . ?
C11 C23 1.505(5) . ?
C11 Fe2 2.049(4) . ?
C12 C13 1.423(5) . ?
C12 Fe2 2.048(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(6) . ?
C13 Fe2 2.042(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.428(5) . ?
C14 Fe2 2.043(4) . ?
C14 H14 0.9500 . ?
C15 Fe2 2.043(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(6) . ?
C16 C20 1.417(6) . ?
C16 Fe2 2.049(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.422(6) . ?
C17 Fe2 2.051(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(6) . ?
C18 Fe2 2.053(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(6) . ?
C19 Fe2 2.053(4) . ?
C19 H19 0.9500 . ?
C20 Fe2 2.057(4) . ?
C20 H20 0.9500 . ?
C21 N1 1.465(5) . ?
C21 C24 1.546(5) . ?
C21 H21 1.0000 . ?
C22 O1 1.246(4) . ?
C22 N2 1.358(5) . ?
C22 N1 1.361(4) . ?
C23 N2 1.454(4) . ?
C23 C31 1.553(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.512(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.386(5) . ?
C25 C26 1.395(5) . ?
C26 C27 1.383(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.506(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.388(5) . ?
C32 C37 1.401(6) . ?
C33 C34 1.388(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
N1 H1 0.8800 . ?
N2 H2A 0.8800 . ?
O101 H01A 0.862(18) . ?
O101 H01B 0.857(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.1(4) . . ?
C2 C1 C21 125.9(4) . . ?
C5 C1 C21 126.9(4) . . ?
C2 C1 Fe1 69.4(3) . . ?
C5 C1 Fe1 69.2(2) . . ?
C21 C1 Fe1 128.7(3) . . ?
C3 C2 C1 109.1(4) . . ?
C3 C2 Fe1 69.9(3) . . ?
C1 C2 Fe1 69.9(3) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Fe1 C2 H2 126.3 . . ?
C2 C3 C4 107.5(3) . . ?
C2 C3 Fe1 69.8(2) . . ?
C4 C3 Fe1 69.3(2) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Fe1 C3 H3 126.3 . . ?
C3 C4 C5 108.8(4) . . ?
C3 C4 Fe1 70.1(2) . . ?
C5 C4 Fe1 69.9(2) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C1 107.5(4) . . ?
C4 C5 Fe1 69.4(2) . . ?
C1 C5 Fe1 69.8(2) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe1 C5 H5 126.1 . . ?
C10 C6 C7 107.8(5) . . ?
C10 C6 Fe1 69.8(3) . . ?
C7 C6 Fe1 70.0(3) . . ?
C10 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
Fe1 C6 H6 125.7 . . ?
C8 C7 C6 107.0(4) . . ?
C8 C7 Fe1 70.0(3) . . ?
C6 C7 Fe1 69.4(3) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
Fe1 C7 H7 125.7 . . ?
C9 C8 C7 108.9(4) . . ?
C9 C8 Fe1 70.5(3) . . ?
C7 C8 Fe1 69.8(3) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe1 C8 H8 125.7 . . ?
C8 C9 C10 108.6(5) . . ?
C8 C9 Fe1 70.1(3) . . ?
C10 C9 Fe1 69.5(3) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 126.3 . . ?
C9 C10 C6 107.7(5) . . ?
C9 C10 Fe1 70.5(3) . . ?
C6 C10 Fe1 69.7(3) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 125.3 . . ?
C15 C11 C12 107.4(4) . . ?
C15 C11 C23 125.5(4) . . ?
C12 C11 C23 126.8(4) . . ?
C15 C11 Fe2 69.3(2) . . ?
C12 C11 Fe2 69.5(2) . . ?
C23 C11 Fe2 131.5(3) . . ?
C13 C12 C11 108.0(4) . . ?
C13 C12 Fe2 69.4(2) . . ?
C11 C12 Fe2 69.6(2) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Fe2 C12 H12 126.5 . . ?
C14 C13 C12 108.4(4) . . ?
C14 C13 Fe2 69.9(2) . . ?
C12 C13 Fe2 69.9(2) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
Fe2 C13 H13 126.1 . . ?
C13 C14 C15 108.2(4) . . ?
C13 C14 Fe2 69.8(2) . . ?
C15 C14 Fe2 69.5(2) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Fe2 C14 H14 126.3 . . ?
C14 C15 C11 107.9(4) . . ?
C14 C15 Fe2 69.6(2) . . ?
C11 C15 Fe2 69.8(2) . . ?
C14 C15 H15 126.0 . . ?
C11 C15 H15 126.0 . . ?
Fe2 C15 H15 126.2 . . ?
C17 C16 C20 108.1(4) . . ?
C17 C16 Fe2 70.1(3) . . ?
C20 C16 Fe2 70.1(3) . . ?
C17 C16 H16 126.0 . . ?
C20 C16 H16 126.0 . . ?
Fe2 C16 H16 125.4 . . ?
C16 C17 C18 108.1(4) . . ?
C16 C17 Fe2 70.0(3) . . ?
C18 C17 Fe2 69.8(2) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Fe2 C17 H17 125.9 . . ?
C19 C18 C17 107.7(4) . . ?
C19 C18 Fe2 70.0(3) . . ?
C17 C18 Fe2 69.6(3) . . ?
C19 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
Fe2 C18 H18 125.8 . . ?
C18 C19 C20 108.2(4) . . ?
C18 C19 Fe2 70.0(3) . . ?
C20 C19 Fe2 70.1(2) . . ?
C18 C19 H19 125.9 . . ?
C20 C19 H19 125.9 . . ?
Fe2 C19 H19 125.6 . . ?
C19 C20 C16 107.9(4) . . ?
C19 C20 Fe2 69.8(2) . . ?
C16 C20 Fe2 69.5(3) . . ?
C19 C20 H20 126.1 . . ?
C16 C20 H20 126.1 . . ?
Fe2 C20 H20 126.3 . . ?
N1 C21 C1 109.7(3) . . ?
N1 C21 C24 110.6(3) . . ?
C1 C21 C24 111.0(3) . . ?
N1 C21 H21 108.5 . . ?
C1 C21 H21 108.5 . . ?
C24 C21 H21 108.5 . . ?
O1 C22 N2 124.3(4) . . ?
O1 C22 N1 121.7(4) . . ?
N2 C22 N1 114.0(4) . . ?
N2 C23 C11 112.6(3) . . ?
N2 C23 C31 110.2(3) . . ?
C11 C23 C31 107.5(3) . . ?
N2 C23 H23 108.8 . . ?
C11 C23 H23 108.8 . . ?
C31 C23 H23 108.8 . . ?
C25 C24 C21 112.9(3) . . ?
C25 C24 H24A 109.0 . . ?
C21 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C21 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C30 C25 C26 118.2(4) . . ?
C30 C25 C24 120.9(4) . . ?
C26 C25 C24 121.0(4) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.8(4) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C23 115.5(3) . . ?
C32 C31 H31A 108.4 . . ?
C23 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C23 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C37 117.4(4) . . ?
C33 C32 C31 121.7(4) . . ?
C37 C32 C31 121.0(4) . . ?
C34 C33 C32 121.5(4) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C32 121.3(4) . . ?
C36 C37 H37 119.4 . . ?
C32 C37 H37 119.4 . . ?
C22 N1 C21 123.1(3) . . ?
C22 N1 H1 118.4 . . ?
C21 N1 H1 118.4 . . ?
C22 N2 C23 123.7(3) . . ?
C22 N2 H2A 118.2 . . ?
C23 N2 H2A 118.2 . . ?
C6 Fe1 C10 40.5(2) . . ?
C6 Fe1 C4 147.7(2) . . ?
C10 Fe1 C4 115.5(2) . . ?
C6 Fe1 C7 40.6(2) . . ?
C10 Fe1 C7 68.1(2) . . ?
C4 Fe1 C7 170.1(2) . . ?
C6 Fe1 C8 67.6(2) . . ?
C10 Fe1 C8 67.2(2) . . ?
C4 Fe1 C8 131.26(19) . . ?
C7 Fe1 C8 40.24(18) . . ?
C6 Fe1 C5 115.96(19) . . ?
C10 Fe1 C5 108.58(18) . . ?
C4 Fe1 C5 40.75(15) . . ?
C7 Fe1 C5 148.48(19) . . ?
C8 Fe1 C5 169.56(19) . . ?
C6 Fe1 C2 132.7(2) . . ?
C10 Fe1 C2 171.4(2) . . ?
C4 Fe1 C2 67.92(17) . . ?
C7 Fe1 C2 109.98(18) . . ?
C8 Fe1 C2 117.23(17) . . ?
C5 Fe1 C2 68.39(17) . . ?
C6 Fe1 C9 67.4(2) . . ?
C10 Fe1 C9 39.99(19) . . ?
C4 Fe1 C9 109.0(2) . . ?
C7 Fe1 C9 67.28(19) . . ?
C8 Fe1 C9 39.42(17) . . ?
C5 Fe1 C9 131.35(18) . . ?
C2 Fe1 C9 147.94(18) . . ?
C6 Fe1 C3 171.1(2) . . ?
C10 Fe1 C3 147.2(2) . . ?
C4 Fe1 C3 40.58(15) . . ?
C7 Fe1 C3 131.7(2) . . ?
C8 Fe1 C3 109.38(18) . . ?
C5 Fe1 C3 68.63(17) . . ?
C2 Fe1 C3 40.33(16) . . ?
C9 Fe1 C3 116.03(19) . . ?
C6 Fe1 C1 109.42(19) . . ?
C10 Fe1 C1 131.9(2) . . ?
C4 Fe1 C1 68.53(16) . . ?
C7 Fe1 C1 116.64(18) . . ?
C8 Fe1 C1 148.84(18) . . ?
C5 Fe1 C1 40.98(15) . . ?
C2 Fe1 C1 40.64(14) . . ?
C9 Fe1 C1 170.53(18) . . ?
C3 Fe1 C1 68.54(16) . . ?
C13 Fe2 C15 68.45(17) . . ?
C13 Fe2 C14 40.32(16) . . ?
C15 Fe2 C14 40.91(15) . . ?
C13 Fe2 C12 40.72(15) . . ?
C15 Fe2 C12 68.55(17) . . ?
C14 Fe2 C12 68.29(16) . . ?
C13 Fe2 C16 168.59(18) . . ?
C15 Fe2 C16 116.30(18) . . ?
C14 Fe2 C16 149.65(18) . . ?
C12 Fe2 C16 129.60(17) . . ?
C13 Fe2 C11 68.68(17) . . ?
C15 Fe2 C11 40.87(16) . . ?
C14 Fe2 C11 68.73(17) . . ?
C12 Fe2 C11 40.84(15) . . ?
C16 Fe2 C11 107.57(17) . . ?
C13 Fe2 C17 130.75(19) . . ?
C15 Fe2 C17 147.60(19) . . ?
C14 Fe2 C17 169.85(19) . . ?
C12 Fe2 C17 107.73(17) . . ?
C16 Fe2 C17 39.96(18) . . ?
C11 Fe2 C17 114.86(18) . . ?
C13 Fe2 C18 109.27(18) . . ?
C15 Fe2 C18 170.79(19) . . ?
C14 Fe2 C18 131.74(18) . . ?
C12 Fe2 C18 116.00(18) . . ?
C16 Fe2 C18 67.72(18) . . ?
C11 Fe2 C18 147.61(18) . . ?
C17 Fe2 C18 40.56(17) . . ?
C13 Fe2 C19 117.62(18) . . ?
C15 Fe2 C19 132.26(19) . . ?
C14 Fe2 C19 110.56(18) . . ?
C12 Fe2 C19 148.82(16) . . ?
C16 Fe2 C19 67.74(18) . . ?
C11 Fe2 C19 170.10(17) . . ?
C17 Fe2 C19 67.65(19) . . ?
C18 Fe2 C19 40.05(17) . . ?
C13 Fe2 C20 149.94(17) . . ?
C15 Fe2 C20 109.73(18) . . ?
C14 Fe2 C20 118.18(18) . . ?
C12 Fe2 C20 168.83(16) . . ?
C16 Fe2 C20 40.37(17) . . ?
C11 Fe2 C20 130.77(16) . . ?
C17 Fe2 C20 67.43(18) . . ?
C18 Fe2 C20 67.45(19) . . ?
C19 Fe2 C20 40.16(16) . . ?
H01A O101 H01B 113(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.1(5) . . . . ?
C21 C1 C2 C3 -177.3(4) . . . . ?
Fe1 C1 C2 C3 59.1(3) . . . . ?
C5 C1 C2 Fe1 -59.2(3) . . . . ?
C21 C1 C2 Fe1 123.6(4) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
Fe1 C2 C3 C4 59.2(3) . . . . ?
C1 C2 C3 Fe1 -59.1(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
Fe1 C3 C4 C5 59.4(3) . . . . ?
C2 C3 C4 Fe1 -59.5(3) . . . . ?
C3 C4 C5 C1 0.1(5) . . . . ?
Fe1 C4 C5 C1 59.6(3) . . . . ?
C3 C4 C5 Fe1 -59.5(3) . . . . ?
C2 C1 C5 C4 0.0(5) . . . . ?
C21 C1 C5 C4 177.2(4) . . . . ?
Fe1 C1 C5 C4 -59.3(3) . . . . ?
C2 C1 C5 Fe1 59.3(3) . . . . ?
C21 C1 C5 Fe1 -123.4(4) . . . . ?
C10 C6 C7 C8 -0.4(5) . . . . ?
Fe1 C6 C7 C8 -60.2(3) . . . . ?
C10 C6 C7 Fe1 59.8(4) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
Fe1 C7 C8 C9 -59.9(4) . . . . ?
C6 C7 C8 Fe1 59.8(3) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
Fe1 C8 C9 C10 -59.0(4) . . . . ?
C7 C8 C9 Fe1 59.4(3) . . . . ?
C8 C9 C10 C6 -0.7(6) . . . . ?
Fe1 C9 C10 C6 -60.0(4) . . . . ?
C8 C9 C10 Fe1 59.3(4) . . . . ?
C7 C6 C10 C9 0.6(6) . . . . ?
Fe1 C6 C10 C9 60.6(4) . . . . ?
C7 C6 C10 Fe1 -59.9(3) . . . . ?
C15 C11 C12 C13 0.2(5) . . . . ?
C23 C11 C12 C13 173.8(4) . . . . ?
Fe2 C11 C12 C13 -59.0(3) . . . . ?
C15 C11 C12 Fe2 59.2(3) . . . . ?
C23 C11 C12 Fe2 -127.2(4) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
Fe2 C12 C13 C14 -59.4(3) . . . . ?
C11 C12 C13 Fe2 59.1(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
Fe2 C13 C14 C15 -59.1(3) . . . . ?
C12 C13 C14 Fe2 59.4(3) . . . . ?
C13 C14 C15 C11 -0.2(5) . . . . ?
Fe2 C14 C15 C11 -59.5(3) . . . . ?
C13 C14 C15 Fe2 59.3(3) . . . . ?
C12 C11 C15 C14 0.0(5) . . . . ?
C23 C11 C15 C14 -173.7(4) . . . . ?
Fe2 C11 C15 C14 59.3(3) . . . . ?
C12 C11 C15 Fe2 -59.3(3) . . . . ?
C23 C11 C15 Fe2 127.0(4) . . . . ?
C20 C16 C17 C18 -0.5(5) . . . . ?
Fe2 C16 C17 C18 59.6(3) . . . . ?
C20 C16 C17 Fe2 -60.1(3) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
Fe2 C17 C18 C19 59.8(3) . . . . ?
C16 C17 C18 Fe2 -59.7(3) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
Fe2 C18 C19 C20 59.9(3) . . . . ?
C17 C18 C19 Fe2 -59.6(3) . . . . ?
C18 C19 C20 C16 -0.6(5) . . . . ?
Fe2 C19 C20 C16 59.2(3) . . . . ?
C18 C19 C20 Fe2 -59.8(3) . . . . ?
C17 C16 C20 C19 0.7(5) . . . . ?
Fe2 C16 C20 C19 -59.4(3) . . . . ?
C17 C16 C20 Fe2 60.1(3) . . . . ?
C2 C1 C21 N1 -149.0(4) . . . . ?
C5 C1 C21 N1 34.3(6) . . . . ?
Fe1 C1 C21 N1 -57.6(5) . . . . ?
C2 C1 C21 C24 88.4(5) . . . . ?
C5 C1 C21 C24 -88.3(5) . . . . ?
Fe1 C1 C21 C24 179.8(3) . . . . ?
C15 C11 C23 N2 -135.2(4) . . . . ?
C12 C11 C23 N2 52.3(6) . . . . ?
Fe2 C11 C23 N2 -42.2(5) . . . . ?
C15 C11 C23 C31 103.2(5) . . . . ?
C12 C11 C23 C31 -69.3(5) . . . . ?
Fe2 C11 C23 C31 -163.8(3) . . . . ?
N1 C21 C24 C25 -179.1(3) . . . . ?
C1 C21 C24 C25 -57.0(5) . . . . ?
C21 C24 C25 C30 108.3(4) . . . . ?
C21 C24 C25 C26 -70.4(5) . . . . ?
C30 C25 C26 C27 -0.1(6) . . . . ?
C24 C25 C26 C27 178.6(4) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C26 C27 C28 C29 0.2(7) . . . . ?
C27 C28 C29 C30 -1.0(7) . . . . ?
C26 C25 C30 C29 -0.6(6) . . . . ?
C24 C25 C30 C29 -179.4(4) . . . . ?
C28 C29 C30 C25 1.2(7) . . . . ?
N2 C23 C31 C32 62.2(4) . . . . ?
C11 C23 C31 C32 -174.7(3) . . . . ?
C23 C31 C32 C33 -78.2(5) . . . . ?
C23 C31 C32 C37 102.0(4) . . . . ?
C37 C32 C33 C34 0.0(6) . . . . ?
C31 C32 C33 C34 -179.8(4) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C33 C34 C35 C36 1.1(7) . . . . ?
C34 C35 C36 C37 -0.8(7) . . . . ?
C35 C36 C37 C32 0.1(7) . . . . ?
C33 C32 C37 C36 0.3(6) . . . . ?
C31 C32 C37 C36 -179.9(4) . . . . ?
O1 C22 N1 C21 5.5(6) . . . . ?
N2 C22 N1 C21 -174.0(3) . . . . ?
C1 C21 N1 C22 159.0(4) . . . . ?
C24 C21 N1 C22 -78.1(5) . . . . ?
O1 C22 N2 C23 11.3(6) . . . . ?
N1 C22 N2 C23 -169.3(3) . . . . ?
C11 C23 N2 C22 109.0(4) . . . . ?
C31 C23 N2 C22 -131.0(4) . . . . ?
C7 C6 Fe1 C10 118.7(4) . . . . ?
C10 C6 Fe1 C4 52.4(5) . . . . ?
C7 C6 Fe1 C4 171.1(3) . . . . ?
C10 C6 Fe1 C7 -118.7(4) . . . . ?
C10 C6 Fe1 C8 -80.6(3) . . . . ?
C7 C6 Fe1 C8 38.1(3) . . . . ?
C10 C6 Fe1 C5 88.6(3) . . . . ?
C7 C6 Fe1 C5 -152.7(3) . . . . ?
C10 C6 Fe1 C2 172.4(3) . . . . ?
C7 C6 Fe1 C2 -68.9(4) . . . . ?
C10 C6 Fe1 C9 -37.8(3) . . . . ?
C7 C6 Fe1 C9 80.9(3) . . . . ?
C10 C6 Fe1 C1 132.7(3) . . . . ?
C7 C6 Fe1 C1 -108.6(3) . . . . ?
C9 C10 Fe1 C6 -118.4(4) . . . . ?
C9 C10 Fe1 C4 89.6(3) . . . . ?
C6 C10 Fe1 C4 -152.0(3) . . . . ?
C9 C10 Fe1 C7 -80.3(3) . . . . ?
C6 C10 Fe1 C7 38.0(3) . . . . ?
C9 C10 Fe1 C8 -36.7(3) . . . . ?
C6 C10 Fe1 C8 81.7(3) . . . . ?
C9 C10 Fe1 C5 133.1(3) . . . . ?
C6 C10 Fe1 C5 -108.5(3) . . . . ?
C6 C10 Fe1 C9 118.4(4) . . . . ?
C9 C10 Fe1 C3 54.0(5) . . . . ?
C6 C10 Fe1 C3 172.3(3) . . . . ?
C9 C10 Fe1 C1 172.9(3) . . . . ?
C6 C10 Fe1 C1 -68.7(4) . . . . ?
C3 C4 Fe1 C6 174.3(4) . . . . ?
C5 C4 Fe1 C6 54.5(5) . . . . ?
C3 C4 Fe1 C10 -150.9(3) . . . . ?
C5 C4 Fe1 C10 89.3(3) . . . . ?
C3 C4 Fe1 C8 -69.8(3) . . . . ?
C5 C4 Fe1 C8 170.4(3) . . . . ?
C3 C4 Fe1 C5 119.8(4) . . . . ?
C3 C4 Fe1 C2 37.7(2) . . . . ?
C5 C4 Fe1 C2 -82.1(3) . . . . ?
C3 C4 Fe1 C9 -108.1(3) . . . . ?
C5 C4 Fe1 C9 132.1(3) . . . . ?
C5 C4 Fe1 C3 -119.8(4) . . . . ?
C3 C4 Fe1 C1 81.6(3) . . . . ?
C5 C4 Fe1 C1 -38.1(2) . . . . ?
C8 C7 Fe1 C6 118.0(4) . . . . ?
C8 C7 Fe1 C10 80.1(3) . . . . ?
C6 C7 Fe1 C10 -37.9(3) . . . . ?
C6 C7 Fe1 C8 -118.0(4) . . . . ?
C8 C7 Fe1 C5 170.1(3) . . . . ?
C6 C7 Fe1 C5 52.1(5) . . . . ?
C8 C7 Fe1 C2 -108.9(3) . . . . ?
C6 C7 Fe1 C2 133.1(3) . . . . ?
C8 C7 Fe1 C9 36.7(3) . . . . ?
C6 C7 Fe1 C9 -81.3(3) . . . . ?
C8 C7 Fe1 C3 -68.6(3) . . . . ?
C6 C7 Fe1 C3 173.4(3) . . . . ?
C8 C7 Fe1 C1 -152.8(3) . . . . ?
C6 C7 Fe1 C1 89.2(3) . . . . ?
C9 C8 Fe1 C6 81.2(3) . . . . ?
C7 C8 Fe1 C6 -38.5(3) . . . . ?
C9 C8 Fe1 C10 37.2(3) . . . . ?
C7 C8 Fe1 C10 -82.5(4) . . . . ?
C9 C8 Fe1 C4 -67.4(4) . . . . ?
C7 C8 Fe1 C4 172.9(3) . . . . ?
C9 C8 Fe1 C7 119.7(4) . . . . ?
C9 C8 Fe1 C5 -30.6(11) . . . . ?
C7 C8 Fe1 C5 -150.3(9) . . . . ?
C9 C8 Fe1 C2 -151.0(3) . . . . ?
C7 C8 Fe1 C2 89.2(3) . . . . ?
C7 C8 Fe1 C9 -119.7(4) . . . . ?
C9 C8 Fe1 C3 -107.7(3) . . . . ?
C7 C8 Fe1 C3 132.5(3) . . . . ?
C9 C8 Fe1 C1 171.9(3) . . . . ?
C7 C8 Fe1 C1 52.2(5) . . . . ?
C4 C5 Fe1 C6 -151.0(3) . . . . ?
C1 C5 Fe1 C6 90.2(3) . . . . ?
C4 C5 Fe1 C10 -107.8(3) . . . . ?
C1 C5 Fe1 C10 133.4(3) . . . . ?
C1 C5 Fe1 C4 -118.8(4) . . . . ?
C4 C5 Fe1 C7 174.1(3) . . . . ?
C1 C5 Fe1 C7 55.3(4) . . . . ?
C4 C5 Fe1 C8 -43.7(11) . . . . ?
C1 C5 Fe1 C8 -162.4(9) . . . . ?
C4 C5 Fe1 C2 80.8(3) . . . . ?
C1 C5 Fe1 C2 -38.0(2) . . . . ?
C4 C5 Fe1 C9 -69.1(3) . . . . ?
C1 C5 Fe1 C9 172.1(3) . . . . ?
C4 C5 Fe1 C3 37.3(2) . . . . ?
C1 C5 Fe1 C3 -81.4(3) . . . . ?
C4 C5 Fe1 C1 118.8(4) . . . . ?
C3 C2 Fe1 C6 172.0(3) . . . . ?
C1 C2 Fe1 C6 -67.7(4) . . . . ?
C3 C2 Fe1 C4 -38.0(2) . . . . ?
C1 C2 Fe1 C4 82.3(3) . . . . ?
C3 C2 Fe1 C7 131.7(3) . . . . ?
C1 C2 Fe1 C7 -108.0(3) . . . . ?
C3 C2 Fe1 C8 88.3(3) . . . . ?
C1 C2 Fe1 C8 -151.4(3) . . . . ?
C3 C2 Fe1 C5 -82.0(3) . . . . ?
C1 C2 Fe1 C5 38.3(2) . . . . ?
C3 C2 Fe1 C9 52.9(4) . . . . ?
C1 C2 Fe1 C9 173.2(3) . . . . ?
C1 C2 Fe1 C3 120.3(4) . . . . ?
C3 C2 Fe1 C1 -120.3(4) . . . . ?
C8 C9 Fe1 C6 -81.7(3) . . . . ?
C10 C9 Fe1 C6 38.2(3) . . . . ?
C8 C9 Fe1 C10 -119.9(5) . . . . ?
C8 C9 Fe1 C4 132.8(3) . . . . ?
C10 C9 Fe1 C4 -107.3(3) . . . . ?
C8 C9 Fe1 C7 -37.5(3) . . . . ?
C10 C9 Fe1 C7 82.5(4) . . . . ?
C10 C9 Fe1 C8 119.9(5) . . . . ?
C8 C9 Fe1 C5 172.9(3) . . . . ?
C10 C9 Fe1 C5 -67.1(4) . . . . ?
C8 C9 Fe1 C2 54.2(5) . . . . ?
C10 C9 Fe1 C2 174.1(3) . . . . ?
C8 C9 Fe1 C3 89.3(3) . . . . ?
C10 C9 Fe1 C3 -150.8(3) . . . . ?
C2 C3 Fe1 C10 172.8(3) . . . . ?
C4 C3 Fe1 C10 53.9(4) . . . . ?
C2 C3 Fe1 C4 118.8(3) . . . . ?
C2 C3 Fe1 C7 -70.0(3) . . . . ?
C4 C3 Fe1 C7 171.2(3) . . . . ?
C2 C3 Fe1 C8 -109.6(3) . . . . ?
C4 C3 Fe1 C8 131.6(3) . . . . ?
C2 C3 Fe1 C5 81.4(3) . . . . ?
C4 C3 Fe1 C5 -37.5(2) . . . . ?
C4 C3 Fe1 C2 -118.8(3) . . . . ?
C2 C3 Fe1 C9 -151.9(3) . . . . ?
C4 C3 Fe1 C9 89.3(3) . . . . ?
C2 C3 Fe1 C1 37.2(2) . . . . ?
C4 C3 Fe1 C1 -81.6(3) . . . . ?
C2 C1 Fe1 C6 133.8(3) . . . . ?
C5 C1 Fe1 C6 -107.6(3) . . . . ?
C21 C1 Fe1 C6 13.7(4) . . . . ?
C2 C1 Fe1 C10 173.7(3) . . . . ?
C5 C1 Fe1 C10 -67.7(3) . . . . ?
C21 C1 Fe1 C10 53.6(5) . . . . ?
C2 C1 Fe1 C4 -80.7(3) . . . . ?
C5 C1 Fe1 C4 37.9(2) . . . . ?
C21 C1 Fe1 C4 159.2(4) . . . . ?
C2 C1 Fe1 C7 90.1(3) . . . . ?
C5 C1 Fe1 C7 -151.3(3) . . . . ?
C21 C1 Fe1 C7 -30.0(4) . . . . ?
C2 C1 Fe1 C8 55.3(4) . . . . ?
C5 C1 Fe1 C8 173.9(3) . . . . ?
C21 C1 Fe1 C8 -64.8(5) . . . . ?
C2 C1 Fe1 C5 -118.6(3) . . . . ?
C21 C1 Fe1 C5 121.3(5) . . . . ?
C5 C1 Fe1 C2 118.6(3) . . . . ?
C21 C1 Fe1 C2 -120.1(5) . . . . ?
C2 C1 Fe1 C3 -36.9(2) . . . . ?
C5 C1 Fe1 C3 81.7(3) . . . . ?
C21 C1 Fe1 C3 -157.0(4) . . . . ?
C14 C13 Fe2 C15 37.8(2) . . . . ?
C12 C13 Fe2 C15 -81.7(3) . . . . ?
C12 C13 Fe2 C14 -119.5(3) . . . . ?
C14 C13 Fe2 C12 119.5(3) . . . . ?
C14 C13 Fe2 C16 154.6(9) . . . . ?
C12 C13 Fe2 C16 35.1(10) . . . . ?
C14 C13 Fe2 C11 81.8(3) . . . . ?
C12 C13 Fe2 C11 -37.7(2) . . . . ?
C14 C13 Fe2 C17 -173.1(3) . . . . ?
C12 C13 Fe2 C17 67.4(3) . . . . ?
C14 C13 Fe2 C18 -132.7(3) . . . . ?
C12 C13 Fe2 C18 107.8(3) . . . . ?
C14 C13 Fe2 C19 -89.8(3) . . . . ?
C12 C13 Fe2 C19 150.7(2) . . . . ?
C14 C13 Fe2 C20 -54.6(5) . . . . ?
C12 C13 Fe2 C20 -174.2(3) . . . . ?
C14 C15 Fe2 C13 -37.3(2) . . . . ?
C11 C15 Fe2 C13 81.9(3) . . . . ?
C11 C15 Fe2 C14 119.2(4) . . . . ?
C14 C15 Fe2 C12 -81.2(3) . . . . ?
C11 C15 Fe2 C12 38.0(2) . . . . ?
C14 C15 Fe2 C16 154.1(3) . . . . ?
C11 C15 Fe2 C16 -86.7(3) . . . . ?
C14 C15 Fe2 C11 -119.2(4) . . . . ?
C14 C15 Fe2 C17 -170.7(3) . . . . ?
C11 C15 Fe2 C17 -51.5(4) . . . . ?
C14 C15 Fe2 C19 71.1(3) . . . . ?
C11 C15 Fe2 C19 -169.8(3) . . . . ?
C14 C15 Fe2 C20 110.6(3) . . . . ?
C11 C15 Fe2 C20 -130.2(2) . . . . ?
C15 C14 Fe2 C13 119.5(4) . . . . ?
C13 C14 Fe2 C15 -119.5(4) . . . . ?
C13 C14 Fe2 C12 -37.7(2) . . . . ?
C15 C14 Fe2 C12 81.9(3) . . . . ?
C13 C14 Fe2 C16 -170.3(3) . . . . ?
C15 C14 Fe2 C16 -50.8(5) . . . . ?
C13 C14 Fe2 C11 -81.7(3) . . . . ?
C15 C14 Fe2 C11 37.8(2) . . . . ?
C13 C14 Fe2 C17 31.0(12) . . . . ?
C15 C14 Fe2 C17 150.5(10) . . . . ?
C13 C14 Fe2 C18 68.4(3) . . . . ?
C15 C14 Fe2 C18 -172.1(3) . . . . ?
C13 C14 Fe2 C19 108.9(3) . . . . ?
C15 C14 Fe2 C19 -131.6(3) . . . . ?
C13 C14 Fe2 C20 152.4(3) . . . . ?
C15 C14 Fe2 C20 -88.1(3) . . . . ?
C11 C12 Fe2 C13 -119.5(3) . . . . ?
C13 C12 Fe2 C15 81.5(3) . . . . ?
C11 C12 Fe2 C15 -38.0(2) . . . . ?
C13 C12 Fe2 C14 37.3(2) . . . . ?
C11 C12 Fe2 C14 -82.2(2) . . . . ?
C13 C12 Fe2 C16 -171.5(3) . . . . ?
C11 C12 Fe2 C16 69.0(3) . . . . ?
C13 C12 Fe2 C11 119.5(3) . . . . ?
C13 C12 Fe2 C17 -132.8(3) . . . . ?
C11 C12 Fe2 C17 107.8(3) . . . . ?
C13 C12 Fe2 C18 -89.8(3) . . . . ?
C11 C12 Fe2 C18 150.7(3) . . . . ?
C13 C12 Fe2 C19 -56.8(4) . . . . ?
C11 C12 Fe2 C19 -176.3(3) . . . . ?
C13 C12 Fe2 C20 164.7(8) . . . . ?
C11 C12 Fe2 C20 45.3(9) . . . . ?
C17 C16 Fe2 C13 39.0(10) . . . . ?
C20 C16 Fe2 C13 157.8(9) . . . . ?
C17 C16 Fe2 C15 151.2(3) . . . . ?
C20 C16 Fe2 C15 -90.0(3) . . . . ?
C17 C16 Fe2 C14 -174.3(3) . . . . ?
C20 C16 Fe2 C14 -55.5(5) . . . . ?
C17 C16 Fe2 C12 68.1(3) . . . . ?
C20 C16 Fe2 C12 -173.1(2) . . . . ?
C17 C16 Fe2 C11 108.0(3) . . . . ?
C20 C16 Fe2 C11 -133.2(3) . . . . ?
C20 C16 Fe2 C17 118.8(4) . . . . ?
C17 C16 Fe2 C18 -37.9(3) . . . . ?
C20 C16 Fe2 C18 80.9(3) . . . . ?
C17 C16 Fe2 C19 -81.3(3) . . . . ?
C20 C16 Fe2 C19 37.5(3) . . . . ?
C17 C16 Fe2 C20 -118.8(4) . . . . ?
C15 C11 Fe2 C13 -81.3(3) . . . . ?
C12 C11 Fe2 C13 37.6(2) . . . . ?
C23 C11 Fe2 C13 159.1(4) . . . . ?
C12 C11 Fe2 C15 118.8(3) . . . . ?
C23 C11 Fe2 C15 -119.6(5) . . . . ?
C15 C11 Fe2 C14 -37.9(2) . . . . ?
C12 C11 Fe2 C14 81.0(2) . . . . ?
C23 C11 Fe2 C14 -157.5(4) . . . . ?
C15 C11 Fe2 C12 -118.8(3) . . . . ?
C23 C11 Fe2 C12 121.5(5) . . . . ?
C15 C11 Fe2 C16 110.1(3) . . . . ?
C12 C11 Fe2 C16 -131.0(2) . . . . ?
C23 C11 Fe2 C16 -9.5(4) . . . . ?
C15 C11 Fe2 C17 152.5(3) . . . . ?
C12 C11 Fe2 C17 -88.7(3) . . . . ?
C23 C11 Fe2 C17 32.8(4) . . . . ?
C15 C11 Fe2 C18 -173.9(3) . . . . ?
C12 C11 Fe2 C18 -55.1(4) . . . . ?
C23 C11 Fe2 C18 66.5(5) . . . . ?
C15 C11 Fe2 C20 71.6(3) . . . . ?
C12 C11 Fe2 C20 -169.5(2) . . . . ?
C23 C11 Fe2 C20 -48.0(4) . . . . ?
C16 C17 Fe2 C13 -170.5(3) . . . . ?
C18 C17 Fe2 C13 70.3(4) . . . . ?
C16 C17 Fe2 C15 -53.6(5) . . . . ?
C18 C17 Fe2 C15 -172.8(3) . . . . ?
C16 C17 Fe2 C14 163.4(10) . . . . ?
C18 C17 Fe2 C14 44.3(12) . . . . ?
C16 C17 Fe2 C12 -131.3(3) . . . . ?
C18 C17 Fe2 C12 109.5(3) . . . . ?
C18 C17 Fe2 C16 -119.1(4) . . . . ?
C16 C17 Fe2 C11 -88.0(3) . . . . ?
C18 C17 Fe2 C11 152.9(3) . . . . ?
C16 C17 Fe2 C18 119.1(4) . . . . ?
C16 C17 Fe2 C19 81.6(3) . . . . ?
C18 C17 Fe2 C19 -37.6(3) . . . . ?
C16 C17 Fe2 C20 37.9(3) . . . . ?
C18 C17 Fe2 C20 -81.2(3) . . . . ?
C19 C18 Fe2 C13 110.3(3) . . . . ?
C17 C18 Fe2 C13 -130.9(3) . . . . ?
C19 C18 Fe2 C14 70.7(3) . . . . ?
C17 C18 Fe2 C14 -170.5(3) . . . . ?
C19 C18 Fe2 C12 154.0(2) . . . . ?
C17 C18 Fe2 C12 -87.2(3) . . . . ?
C19 C18 Fe2 C16 -81.4(3) . . . . ?
C17 C18 Fe2 C16 37.3(3) . . . . ?
C19 C18 Fe2 C11 -169.3(3) . . . . ?
C17 C18 Fe2 C11 -50.6(5) . . . . ?
C19 C18 Fe2 C17 -118.8(4) . . . . ?
C17 C18 Fe2 C19 118.8(4) . . . . ?
C19 C18 Fe2 C20 -37.6(3) . . . . ?
C17 C18 Fe2 C20 81.1(3) . . . . ?
C18 C19 Fe2 C13 -87.5(3) . . . . ?
C20 C19 Fe2 C13 153.4(3) . . . . ?
C18 C19 Fe2 C15 -172.6(3) . . . . ?
C20 C19 Fe2 C15 68.3(3) . . . . ?
C18 C19 Fe2 C14 -131.2(3) . . . . ?
C20 C19 Fe2 C14 109.7(3) . . . . ?
C18 C19 Fe2 C12 -49.5(5) . . . . ?
C20 C19 Fe2 C12 -168.5(3) . . . . ?
C18 C19 Fe2 C16 81.4(3) . . . . ?
C20 C19 Fe2 C16 -37.7(3) . . . . ?
C18 C19 Fe2 C17 38.0(3) . . . . ?
C20 C19 Fe2 C17 -81.0(3) . . . . ?
C20 C19 Fe2 C18 -119.1(4) . . . . ?
C18 C19 Fe2 C20 119.1(4) . . . . ?
C19 C20 Fe2 C13 -52.2(5) . . . . ?
C16 C20 Fe2 C13 -171.4(3) . . . . ?
C19 C20 Fe2 C15 -133.1(3) . . . . ?
C16 C20 Fe2 C15 107.8(3) . . . . ?
C19 C20 Fe2 C14 -89.0(3) . . . . ?
C16 C20 Fe2 C14 151.8(3) . . . . ?
C19 C20 Fe2 C12 147.8(8) . . . . ?
C16 C20 Fe2 C12 28.7(10) . . . . ?
C19 C20 Fe2 C16 119.2(4) . . . . ?
C19 C20 Fe2 C11 -174.3(3) . . . . ?
C16 C20 Fe2 C11 66.5(3) . . . . ?
C19 C20 Fe2 C17 81.6(3) . . . . ?
C16 C20 Fe2 C17 -37.6(3) . . . . ?
C19 C20 Fe2 C18 37.5(3) . . . . ?
C16 C20 Fe2 C18 -81.7(3) . . . . ?
C16 C20 Fe2 C19 -119.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O101 0.88 2.08 2.884(4) 151.8 .
N2 H2A O101 0.88 2.06 2.860(4) 149.9 .
O101 H01A O1 0.862(18) 1.787(19) 2.643(4) 172(4) 1_655

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 950566'
_audit_update_record             
;
2013-07-16 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;

# EPSRC National Crystallography Service Code: 2010src0789

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H24 Fe2 N2 O'
_chemical_formula_sum            'C23 H24 Fe2 N2 O'
_chemical_formula_weight         456.14

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           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   8.5102(4)
_cell_length_b                   8.7702(5)
_cell_length_c                   26.0912(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1947.35(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    34881
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7233
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
 SADABS was used to perform the Absorption correction
Parameter refinement on 12370 reflections reduced R(int) from 0.1575 to 0.0689
Ratio of minimum to maximum apparent transmission: 0.614385
The given Tmin and Tmax were generated using the SHELX SIZE command.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13280
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4389
_reflns_number_gt                3486
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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 > 2σ(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 structure has been refined as a racemic twin with the rato of 
 enantiomers refined as 84:16.
;

_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)+(0.0000P)²+5.5320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(4)
_refine_ls_number_reflns         4389
_refine_ls_number_parameters     254
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1855(6) -0.0706(6) 0.1256(2) 0.0176(12) Uani 1 1 d . . .
C2 C -0.2735(6) -0.0458(7) 0.0801(2) 0.0208(13) Uani 1 1 d . . .
H2 H -0.3546 0.0275 0.0758 0.025 Uiso 1 1 calc R . .
C3 C -0.2203(8) -0.1485(7) 0.0422(3) 0.0281(15) Uani 1 1 d . . .
H3 H -0.2603 -0.1566 0.0083 0.034 Uiso 1 1 calc R . .
C4 C -0.0971(7) -0.2375(7) 0.0633(2) 0.0228(13) Uani 1 1 d . . .
H4 H -0.0395 -0.3151 0.0462 0.027 Uiso 1 1 calc R . .
C5 C -0.0762(7) -0.1889(6) 0.1145(2) 0.0222(13) Uani 1 1 d . . .
H5 H -0.0011 -0.2289 0.1378 0.027 Uiso 1 1 calc R . .
C6 C 0.0789(9) 0.1752(8) 0.0901(3) 0.0432(17) Uani 1 1 d U . .
H6 H 0.0679 0.2223 0.1227 0.052 Uiso 1 1 calc R . .
C7 C -0.0076(9) 0.2103(8) 0.0452(3) 0.0397(16) Uani 1 1 d U . .
H7 H -0.0868 0.2862 0.0422 0.048 Uiso 1 1 calc R . .
C8 C 0.0433(10) 0.1146(9) 0.0062(3) 0.0477(17) Uani 1 1 d U . .
H8 H 0.0045 0.1129 -0.0280 0.057 Uiso 1 1 calc R . .
C9 C 0.1619(9) 0.0212(11) 0.0260(3) 0.0550(19) Uani 1 1 d U . .
H9 H 0.2184 -0.0546 0.0077 0.066 Uiso 1 1 calc R . .
C10 C 0.1826(9) 0.0593(9) 0.0775(4) 0.054(2) Uani 1 1 d U . .
H10 H 0.2558 0.0132 0.1002 0.065 Uiso 1 1 calc R . .
C11 C -0.2063(6) 0.0089(8) 0.17652(18) 0.0208(12) Uani 1 1 d . . .
H11A H -0.1907 0.1198 0.1716 0.025 Uiso 1 1 calc R . .
H11B H -0.3154 -0.0069 0.1886 0.025 Uiso 1 1 calc R . .
C12 C 0.0213(6) 0.0398(6) 0.23453(19) 0.0178(12) Uani 1 1 d . . .
C13 C 0.2431(7) 0.0443(6) 0.2945(2) 0.0240(14) Uani 1 1 d . . .
H13A H 0.1976 0.1044 0.3230 0.029 Uiso 1 1 calc R . .
H13B H 0.2970 0.1157 0.2709 0.029 Uiso 1 1 calc R . .
C14 C 0.3592(7) -0.0679(7) 0.3153(2) 0.0210(13) Uani 1 1 d . . .
C15 C 0.3653(7) -0.1247(7) 0.3665(2) 0.0233(14) Uani 1 1 d . . .
H15 H 0.2949 -0.0990 0.3934 0.028 Uiso 1 1 calc R . .
C16 C 0.4939(8) -0.2259(7) 0.3702(3) 0.0280(15) Uani 1 1 d . . .
H16 H 0.5247 -0.2799 0.4002 0.034 Uiso 1 1 calc R . .
C17 C 0.5688(8) -0.2331(7) 0.3223(3) 0.0303(15) Uani 1 1 d . . .
H17 H 0.6587 -0.2926 0.3142 0.036 Uiso 1 1 calc R . .
C18 C 0.4871(7) -0.1364(7) 0.2881(2) 0.0244(14) Uani 1 1 d . . .
H18 H 0.5126 -0.1197 0.2531 0.029 Uiso 1 1 calc R . .
C19 C 0.5877(7) 0.2174(6) 0.3532(3) 0.0251(14) Uani 1 1 d . . .
H19 H 0.5115 0.2910 0.3435 0.030 Uiso 1 1 calc R . .
C20 C 0.6029(8) 0.1515(8) 0.4023(2) 0.0281(15) Uani 1 1 d . . .
H20 H 0.5376 0.1716 0.4311 0.034 Uiso 1 1 calc R . .
C21 C 0.7330(7) 0.0499(7) 0.4012(2) 0.0242(14) Uani 1 1 d . . .
H21 H 0.7709 -0.0088 0.4292 0.029 Uiso 1 1 calc R . .
C22 C 0.7968(6) 0.0516(7) 0.3505(2) 0.0236(14) Uani 1 1 d . . .
H22 H 0.8842 -0.0061 0.3388 0.028 Uiso 1 1 calc R . .
C23 C 0.7057(7) 0.1553(8) 0.3208(2) 0.0256(15) Uani 1 1 d . . .
H23 H 0.7211 0.1787 0.2856 0.031 Uiso 1 1 calc R . .
N1 N -0.0990(5) -0.0445(5) 0.21541(19) 0.0226(11) Uani 1 1 d . . .
H1A H -0.1124 -0.1373 0.2275 0.027 Uiso 1 1 calc R . .
N2 N 0.1182(5) -0.0345(6) 0.26714(17) 0.0206(11) Uani 1 1 d . . .
H2A H 0.1053 -0.1330 0.2720 0.025 Uiso 1 1 calc R . .
O1 O 0.0409(5) 0.1769(5) 0.22353(15) 0.0238(9) Uani 1 1 d . . .
Fe1 Fe -0.04090(9) -0.01097(11) 0.06615(3) 0.0221(2) Uani 1 1 d . . .
Fe2 Fe 0.56803(8) -0.01487(10) 0.34908(3) 0.01778(19) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.420(8) . ?
C1 C5 1.423(8) . ?
C1 C11 1.511(7) . ?
C1 Fe1 2.047(6) . ?
C2 C3 1.412(8) . ?
C2 Fe1 2.036(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(9) . ?
C3 Fe1 2.044(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(8) . ?
C4 Fe1 2.045(6) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.028(6) . ?
C5 H5 0.9500 . ?
C6 C10 1.386(11) . ?
C6 C7 1.418(11) . ?
C6 Fe1 2.024(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(10) . ?
C7 Fe1 2.036(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(11) . ?
C8 Fe1 2.043(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(11) . ?
C9 Fe1 2.039(7) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.021(8) . ?
C10 H10 0.9500 . ?
C11 N1 1.443(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.248(6) . ?
C12 N2 1.352(7) . ?
C12 N1 1.358(7) . ?
C13 N2 1.455(7) . ?
C13 C14 1.497(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.426(8) . ?
C14 C18 1.431(8) . ?
C14 Fe2 2.037(6) . ?
C15 C16 1.413(9) . ?
C15 Fe2 2.028(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(9) . ?
C16 Fe2 2.032(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.413(9) . ?
C17 Fe2 2.038(6) . ?
C17 H17 0.9500 . ?
C18 Fe2 2.035(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.412(9) . ?
C19 C23 1.422(9) . ?
C19 Fe2 2.047(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.422(9) . ?
C20 Fe2 2.037(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.429(8) . ?
C21 Fe2 2.035(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.424(8) . ?
C22 Fe2 2.032(5) . ?
C22 H22 0.9500 . ?
C23 Fe2 2.036(6) . ?
C23 H23 0.9500 . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 106.6(5) . . ?
C2 C1 C11 127.1(5) . . ?
C5 C1 C11 126.3(5) . . ?
C2 C1 Fe1 69.2(3) . . ?
C5 C1 Fe1 68.8(3) . . ?
C11 C1 Fe1 128.2(4) . . ?
C3 C2 C1 108.6(5) . . ?
C3 C2 Fe1 70.1(4) . . ?
C1 C2 Fe1 70.1(3) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe1 C2 H2 125.7 . . ?
C2 C3 C4 108.4(5) . . ?
C2 C3 Fe1 69.4(3) . . ?
C4 C3 Fe1 69.7(4) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 126.6 . . ?
C5 C4 C3 107.1(5) . . ?
C5 C4 Fe1 69.1(3) . . ?
C3 C4 Fe1 69.7(4) . . ?
C5 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
Fe1 C4 H4 126.4 . . ?
C4 C5 C1 109.3(5) . . ?
C4 C5 Fe1 70.3(3) . . ?
C1 C5 Fe1 70.3(3) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Fe1 C5 H5 125.6 . . ?
C10 C6 C7 107.0(7) . . ?
C10 C6 Fe1 69.8(4) . . ?
C7 C6 Fe1 70.0(4) . . ?
C10 C6 H6 126.5 . . ?
C7 C6 H6 126.5 . . ?
Fe1 C6 H6 125.3 . . ?
C8 C7 C6 108.2(7) . . ?
C8 C7 Fe1 70.4(4) . . ?
C6 C7 Fe1 69.1(4) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C9 107.9(7) . . ?
C7 C8 Fe1 69.8(4) . . ?
C9 C8 Fe1 69.8(4) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 125.9 . . ?
C10 C9 C8 107.9(8) . . ?
C10 C9 Fe1 69.2(4) . . ?
C8 C9 Fe1 70.1(4) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C6 C10 C9 108.9(8) . . ?
C6 C10 Fe1 70.1(4) . . ?
C9 C10 Fe1 70.6(5) . . ?
C6 C10 H10 125.5 . . ?
C9 C10 H10 125.5 . . ?
Fe1 C10 H10 125.4 . . ?
N1 C11 C1 113.2(5) . . ?
N1 C11 H11A 108.9 . . ?
C1 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
O1 C12 N2 121.9(5) . . ?
O1 C12 N1 122.7(5) . . ?
N2 C12 N1 115.4(5) . . ?
N2 C13 C14 110.4(5) . . ?
N2 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N2 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C18 106.9(5) . . ?
C15 C14 C13 126.4(6) . . ?
C18 C14 C13 126.7(5) . . ?
C15 C14 Fe2 69.1(3) . . ?
C18 C14 Fe2 69.3(3) . . ?
C13 C14 Fe2 125.6(4) . . ?
C16 C15 C14 108.2(6) . . ?
C16 C15 Fe2 69.8(3) . . ?
C14 C15 Fe2 69.8(3) . . ?
C16 C15 H15 125.9 . . ?
C14 C15 H15 125.9 . . ?
Fe2 C15 H15 126.1 . . ?
C17 C16 C15 108.5(6) . . ?
C17 C16 Fe2 70.0(4) . . ?
C15 C16 Fe2 69.5(3) . . ?
C17 C16 H16 125.8 . . ?
C15 C16 H16 125.8 . . ?
Fe2 C16 H16 126.3 . . ?
C16 C17 C18 108.2(6) . . ?
C16 C17 Fe2 69.6(4) . . ?
C18 C17 Fe2 69.6(4) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Fe2 C17 H17 126.5 . . ?
C17 C18 C14 108.3(6) . . ?
C17 C18 Fe2 69.8(3) . . ?
C14 C18 Fe2 69.5(3) . . ?
C17 C18 H18 125.9 . . ?
C14 C18 H18 125.9 . . ?
Fe2 C18 H18 126.4 . . ?
C20 C19 C23 108.6(6) . . ?
C20 C19 Fe2 69.4(4) . . ?
C23 C19 Fe2 69.2(3) . . ?
C20 C19 H19 125.7 . . ?
C23 C19 H19 125.7 . . ?
Fe2 C19 H19 127.3 . . ?
C19 C20 C21 108.0(6) . . ?
C19 C20 Fe2 70.2(3) . . ?
C21 C20 Fe2 69.5(3) . . ?
C19 C20 H20 126.0 . . ?
C21 C20 H20 126.0 . . ?
Fe2 C20 H20 125.9 . . ?
C20 C21 C22 108.0(5) . . ?
C20 C21 Fe2 69.6(3) . . ?
C22 C21 Fe2 69.3(3) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
Fe2 C21 H21 126.6 . . ?
C23 C22 C21 107.7(5) . . ?
C23 C22 Fe2 69.6(3) . . ?
C21 C22 Fe2 69.5(3) . . ?
C23 C22 H22 126.2 . . ?
C21 C22 H22 126.2 . . ?
Fe2 C22 H22 126.2 . . ?
C19 C23 C22 107.8(5) . . ?
C19 C23 Fe2 70.1(3) . . ?
C22 C23 Fe2 69.4(3) . . ?
C19 C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
Fe2 C23 H23 126.0 . . ?
C12 N1 C11 124.0(5) . . ?
C12 N1 H1A 118.0 . . ?
C11 N1 H1A 118.0 . . ?
C12 N2 C13 121.7(5) . . ?
C12 N2 H2A 119.2 . . ?
C13 N2 H2A 119.2 . . ?
C10 Fe1 C6 40.1(3) . . ?
C10 Fe1 C5 106.5(3) . . ?
C6 Fe1 C5 120.2(3) . . ?
C10 Fe1 C2 159.2(3) . . ?
C6 Fe1 C2 123.8(3) . . ?
C5 Fe1 C2 68.2(2) . . ?
C10 Fe1 C7 67.5(3) . . ?
C6 Fe1 C7 40.9(3) . . ?
C5 Fe1 C7 157.1(3) . . ?
C2 Fe1 C7 109.1(3) . . ?
C10 Fe1 C9 40.2(3) . . ?
C6 Fe1 C9 67.7(3) . . ?
C5 Fe1 C9 123.5(3) . . ?
C2 Fe1 C9 159.4(3) . . ?
C7 Fe1 C9 67.2(3) . . ?
C10 Fe1 C8 67.5(4) . . ?
C6 Fe1 C8 68.0(3) . . ?
C5 Fe1 C8 160.5(3) . . ?
C2 Fe1 C8 124.0(3) . . ?
C7 Fe1 C8 39.8(3) . . ?
C9 Fe1 C8 40.1(3) . . ?
C10 Fe1 C3 158.1(3) . . ?
C6 Fe1 C3 161.2(3) . . ?
C5 Fe1 C3 68.0(3) . . ?
C2 Fe1 C3 40.5(2) . . ?
C7 Fe1 C3 125.7(3) . . ?
C9 Fe1 C3 123.9(3) . . ?
C8 Fe1 C3 110.2(3) . . ?
C10 Fe1 C4 121.5(3) . . ?
C6 Fe1 C4 155.9(3) . . ?
C5 Fe1 C4 40.6(2) . . ?
C2 Fe1 C4 68.5(2) . . ?
C7 Fe1 C4 161.6(3) . . ?
C9 Fe1 C4 108.3(3) . . ?
C8 Fe1 C4 125.3(3) . . ?
C3 Fe1 C4 40.6(2) . . ?
C10 Fe1 C1 122.2(3) . . ?
C6 Fe1 C1 106.0(3) . . ?
C5 Fe1 C1 40.9(2) . . ?
C2 Fe1 C1 40.7(2) . . ?
C7 Fe1 C1 122.1(3) . . ?
C9 Fe1 C1 159.0(3) . . ?
C8 Fe1 C1 158.2(3) . . ?
C3 Fe1 C1 68.4(2) . . ?
C4 Fe1 C1 68.8(2) . . ?
C15 Fe2 C16 40.7(3) . . ?
C15 Fe2 C22 161.3(3) . . ?
C16 Fe2 C22 123.6(3) . . ?
C15 Fe2 C18 68.8(3) . . ?
C16 Fe2 C18 68.3(3) . . ?
C22 Fe2 C18 119.3(2) . . ?
C15 Fe2 C21 124.8(2) . . ?
C16 Fe2 C21 106.7(2) . . ?
C22 Fe2 C21 41.1(2) . . ?
C18 Fe2 C21 154.4(2) . . ?
C15 Fe2 C23 156.8(3) . . ?
C16 Fe2 C23 160.9(3) . . ?
C22 Fe2 C23 41.0(2) . . ?
C18 Fe2 C23 107.2(3) . . ?
C21 Fe2 C23 68.9(2) . . ?
C15 Fe2 C20 108.2(3) . . ?
C16 Fe2 C20 120.8(3) . . ?
C22 Fe2 C20 69.0(3) . . ?
C18 Fe2 C20 163.3(2) . . ?
C21 Fe2 C20 40.9(2) . . ?
C23 Fe2 C20 68.8(3) . . ?
C15 Fe2 C14 41.1(2) . . ?
C16 Fe2 C14 68.8(2) . . ?
C22 Fe2 C14 155.4(2) . . ?
C18 Fe2 C14 41.2(2) . . ?
C21 Fe2 C14 162.6(2) . . ?
C23 Fe2 C14 120.8(3) . . ?
C20 Fe2 C14 125.8(2) . . ?
C15 Fe2 C17 68.5(3) . . ?
C16 Fe2 C17 40.4(3) . . ?
C22 Fe2 C17 105.8(3) . . ?
C18 Fe2 C17 40.6(2) . . ?
C21 Fe2 C17 119.3(3) . . ?
C23 Fe2 C17 124.2(3) . . ?
C20 Fe2 C17 155.1(3) . . ?
C14 Fe2 C17 68.9(3) . . ?
C15 Fe2 C19 122.1(3) . . ?
C16 Fe2 C19 156.6(3) . . ?
C22 Fe2 C19 68.6(2) . . ?
C18 Fe2 C19 126.2(3) . . ?
C21 Fe2 C19 68.3(2) . . ?
C23 Fe2 C19 40.7(3) . . ?
C20 Fe2 C19 40.4(3) . . ?
C14 Fe2 C19 108.8(3) . . ?
C17 Fe2 C19 162.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.8(7) . . . . ?
C11 C1 C2 C3 -177.5(6) . . . . ?
Fe1 C1 C2 C3 59.7(4) . . . . ?
C5 C1 C2 Fe1 -58.9(4) . . . . ?
C11 C1 C2 Fe1 122.8(6) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
Fe1 C2 C3 C4 59.0(4) . . . . ?
C1 C2 C3 Fe1 -59.7(4) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
Fe1 C3 C4 C5 59.2(4) . . . . ?
C2 C3 C4 Fe1 -58.8(4) . . . . ?
C3 C4 C5 C1 0.1(7) . . . . ?
Fe1 C4 C5 C1 59.7(4) . . . . ?
C3 C4 C5 Fe1 -59.6(4) . . . . ?
C2 C1 C5 C4 -0.6(7) . . . . ?
C11 C1 C5 C4 177.7(5) . . . . ?
Fe1 C1 C5 C4 -59.7(4) . . . . ?
C2 C1 C5 Fe1 59.2(4) . . . . ?
C11 C1 C5 Fe1 -122.6(6) . . . . ?
C10 C6 C7 C8 0.6(8) . . . . ?
Fe1 C6 C7 C8 -59.7(5) . . . . ?
C10 C6 C7 Fe1 60.3(5) . . . . ?
C6 C7 C8 C9 -0.6(8) . . . . ?
Fe1 C7 C8 C9 -59.6(5) . . . . ?
C6 C7 C8 Fe1 58.9(5) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
Fe1 C8 C9 C10 -59.2(5) . . . . ?
C7 C8 C9 Fe1 59.6(5) . . . . ?
C7 C6 C10 C9 -0.3(9) . . . . ?
Fe1 C6 C10 C9 60.1(6) . . . . ?
C7 C6 C10 Fe1 -60.4(5) . . . . ?
C8 C9 C10 C6 -0.1(9) . . . . ?
Fe1 C9 C10 C6 -59.8(5) . . . . ?
C8 C9 C10 Fe1 59.7(5) . . . . ?
C2 C1 C11 N1 179.1(5) . . . . ?
C5 C1 C11 N1 1.2(8) . . . . ?
Fe1 C1 C11 N1 -89.3(6) . . . . ?
N2 C13 C14 C15 -98.6(7) . . . . ?
N2 C13 C14 C18 82.7(7) . . . . ?
N2 C13 C14 Fe2 172.4(4) . . . . ?
C18 C14 C15 C16 -0.1(7) . . . . ?
C13 C14 C15 C16 -179.0(5) . . . . ?
Fe2 C14 C15 C16 -59.4(4) . . . . ?
C18 C14 C15 Fe2 59.3(4) . . . . ?
C13 C14 C15 Fe2 -119.6(6) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
Fe2 C15 C16 C17 -59.3(4) . . . . ?
C14 C15 C16 Fe2 59.4(4) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
Fe2 C16 C17 C18 -59.1(4) . . . . ?
C15 C16 C17 Fe2 59.0(4) . . . . ?
C16 C17 C18 C14 0.0(7) . . . . ?
Fe2 C17 C18 C14 -59.1(4) . . . . ?
C16 C17 C18 Fe2 59.1(4) . . . . ?
C15 C14 C18 C17 0.1(7) . . . . ?
C13 C14 C18 C17 179.0(6) . . . . ?
Fe2 C14 C18 C17 59.2(4) . . . . ?
C15 C14 C18 Fe2 -59.2(4) . . . . ?
C13 C14 C18 Fe2 119.7(6) . . . . ?
C23 C19 C20 C21 1.2(7) . . . . ?
Fe2 C19 C20 C21 59.5(4) . . . . ?
C23 C19 C20 Fe2 -58.2(4) . . . . ?
C19 C20 C21 C22 -1.0(7) . . . . ?
Fe2 C20 C21 C22 58.9(4) . . . . ?
C19 C20 C21 Fe2 -59.9(4) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
Fe2 C21 C22 C23 59.4(4) . . . . ?
C20 C21 C22 Fe2 -59.1(4) . . . . ?
C20 C19 C23 C22 -1.0(7) . . . . ?
Fe2 C19 C23 C22 -59.4(4) . . . . ?
C20 C19 C23 Fe2 58.3(4) . . . . ?
C21 C22 C23 C19 0.4(7) . . . . ?
Fe2 C22 C23 C19 59.8(4) . . . . ?
C21 C22 C23 Fe2 -59.3(4) . . . . ?
O1 C12 N1 C11 7.0(9) . . . . ?
N2 C12 N1 C11 -174.0(5) . . . . ?
C1 C11 N1 C12 110.4(6) . . . . ?
O1 C12 N2 C13 5.1(8) . . . . ?
N1 C12 N2 C13 -174.0(5) . . . . ?
C14 C13 N2 C12 -163.5(5) . . . . ?
C9 C10 Fe1 C6 -119.6(8) . . . . ?
C6 C10 Fe1 C5 -117.7(5) . . . . ?
C9 C10 Fe1 C5 122.8(5) . . . . ?
C6 C10 Fe1 C2 -45.8(11) . . . . ?
C9 C10 Fe1 C2 -165.3(7) . . . . ?
C6 C10 Fe1 C7 38.8(5) . . . . ?
C9 C10 Fe1 C7 -80.7(6) . . . . ?
C6 C10 Fe1 C9 119.6(8) . . . . ?
C6 C10 Fe1 C8 82.0(5) . . . . ?
C9 C10 Fe1 C8 -37.5(5) . . . . ?
C6 C10 Fe1 C3 170.5(7) . . . . ?
C9 C10 Fe1 C3 51.0(11) . . . . ?
C6 C10 Fe1 C4 -159.3(4) . . . . ?
C9 C10 Fe1 C4 81.2(6) . . . . ?
C6 C10 Fe1 C1 -75.9(5) . . . . ?
C9 C10 Fe1 C1 164.5(5) . . . . ?
C7 C6 Fe1 C10 117.8(7) . . . . ?
C10 C6 Fe1 C5 79.4(6) . . . . ?
C7 C6 Fe1 C5 -162.8(4) . . . . ?
C10 C6 Fe1 C2 162.2(5) . . . . ?
C7 C6 Fe1 C2 -80.1(5) . . . . ?
C10 C6 Fe1 C7 -117.8(7) . . . . ?
C10 C6 Fe1 C9 -37.4(5) . . . . ?
C7 C6 Fe1 C9 80.4(5) . . . . ?
C10 C6 Fe1 C8 -80.8(6) . . . . ?
C7 C6 Fe1 C8 36.9(5) . . . . ?
C10 C6 Fe1 C3 -169.0(8) . . . . ?
C7 C6 Fe1 C3 -51.2(11) . . . . ?
C10 C6 Fe1 C4 47.7(9) . . . . ?
C7 C6 Fe1 C4 165.5(6) . . . . ?
C10 C6 Fe1 C1 121.4(5) . . . . ?
C7 C6 Fe1 C1 -120.9(4) . . . . ?
C4 C5 Fe1 C10 -119.4(4) . . . . ?
C1 C5 Fe1 C10 120.5(4) . . . . ?
C4 C5 Fe1 C6 -160.7(4) . . . . ?
C1 C5 Fe1 C6 79.2(4) . . . . ?
C4 C5 Fe1 C2 81.9(4) . . . . ?
C1 C5 Fe1 C2 -38.2(3) . . . . ?
C4 C5 Fe1 C7 169.5(7) . . . . ?
C1 C5 Fe1 C7 49.5(9) . . . . ?
C4 C5 Fe1 C9 -78.9(5) . . . . ?
C1 C5 Fe1 C9 161.1(4) . . . . ?
C4 C5 Fe1 C8 -50.6(10) . . . . ?
C1 C5 Fe1 C8 -170.6(8) . . . . ?
C4 C5 Fe1 C3 38.1(4) . . . . ?
C1 C5 Fe1 C3 -82.0(4) . . . . ?
C1 C5 Fe1 C4 -120.0(5) . . . . ?
C4 C5 Fe1 C1 120.0(5) . . . . ?
C3 C2 Fe1 C10 -160.1(8) . . . . ?
C1 C2 Fe1 C10 -40.6(10) . . . . ?
C3 C2 Fe1 C6 166.2(4) . . . . ?
C1 C2 Fe1 C6 -74.3(5) . . . . ?
C3 C2 Fe1 C5 -81.2(4) . . . . ?
C1 C2 Fe1 C5 38.3(3) . . . . ?
C3 C2 Fe1 C7 123.2(4) . . . . ?
C1 C2 Fe1 C7 -117.3(4) . . . . ?
C3 C2 Fe1 C9 47.5(10) . . . . ?
C1 C2 Fe1 C9 167.0(8) . . . . ?
C3 C2 Fe1 C8 81.6(5) . . . . ?
C1 C2 Fe1 C8 -159.0(4) . . . . ?
C1 C2 Fe1 C3 119.5(5) . . . . ?
C3 C2 Fe1 C4 -37.4(4) . . . . ?
C1 C2 Fe1 C4 82.1(4) . . . . ?
C3 C2 Fe1 C1 -119.5(5) . . . . ?
C8 C7 Fe1 C10 81.4(6) . . . . ?
C6 C7 Fe1 C10 -38.1(5) . . . . ?
C8 C7 Fe1 C6 119.4(7) . . . . ?
C8 C7 Fe1 C5 160.3(7) . . . . ?
C6 C7 Fe1 C5 40.9(9) . . . . ?
C8 C7 Fe1 C2 -120.6(5) . . . . ?
C6 C7 Fe1 C2 120.0(5) . . . . ?
C8 C7 Fe1 C9 37.7(5) . . . . ?
C6 C7 Fe1 C9 -81.8(5) . . . . ?
C6 C7 Fe1 C8 -119.4(7) . . . . ?
C8 C7 Fe1 C3 -78.6(6) . . . . ?
C6 C7 Fe1 C3 162.0(4) . . . . ?
C8 C7 Fe1 C4 -41.6(12) . . . . ?
C6 C7 Fe1 C4 -161.1(9) . . . . ?
C8 C7 Fe1 C1 -163.7(4) . . . . ?
C6 C7 Fe1 C1 76.8(5) . . . . ?
C8 C9 Fe1 C10 -119.1(7) . . . . ?
C10 C9 Fe1 C6 37.3(5) . . . . ?
C8 C9 Fe1 C6 -81.8(5) . . . . ?
C10 C9 Fe1 C5 -75.1(6) . . . . ?
C8 C9 Fe1 C5 165.8(4) . . . . ?
C10 C9 Fe1 C2 165.2(7) . . . . ?
C8 C9 Fe1 C2 46.1(11) . . . . ?
C10 C9 Fe1 C7 81.7(6) . . . . ?
C8 C9 Fe1 C7 -37.4(5) . . . . ?
C10 C9 Fe1 C8 119.1(7) . . . . ?
C10 C9 Fe1 C3 -159.6(5) . . . . ?
C8 C9 Fe1 C3 81.4(5) . . . . ?
C10 C9 Fe1 C4 -117.4(5) . . . . ?
C8 C9 Fe1 C4 123.5(5) . . . . ?
C10 C9 Fe1 C1 -38.9(11) . . . . ?
C8 C9 Fe1 C1 -158.0(7) . . . . ?
C7 C8 Fe1 C10 -81.4(5) . . . . ?
C9 C8 Fe1 C10 37.6(5) . . . . ?
C7 C8 Fe1 C6 -38.0(5) . . . . ?
C9 C8 Fe1 C6 81.1(5) . . . . ?
C7 C8 Fe1 C5 -156.9(7) . . . . ?
C9 C8 Fe1 C5 -37.9(11) . . . . ?
C7 C8 Fe1 C2 78.8(5) . . . . ?
C9 C8 Fe1 C2 -162.2(5) . . . . ?
C9 C8 Fe1 C7 119.0(7) . . . . ?
C7 C8 Fe1 C9 -119.0(7) . . . . ?
C7 C8 Fe1 C3 122.0(5) . . . . ?
C9 C8 Fe1 C3 -119.0(5) . . . . ?
C7 C8 Fe1 C4 165.1(4) . . . . ?
C9 C8 Fe1 C4 -75.9(6) . . . . ?
C7 C8 Fe1 C1 39.7(10) . . . . ?
C9 C8 Fe1 C1 158.8(6) . . . . ?
C2 C3 Fe1 C10 161.1(8) . . . . ?
C4 C3 Fe1 C10 41.3(10) . . . . ?
C2 C3 Fe1 C6 -38.2(10) . . . . ?
C4 C3 Fe1 C6 -158.0(8) . . . . ?
C2 C3 Fe1 C5 81.8(4) . . . . ?
C4 C3 Fe1 C5 -38.0(4) . . . . ?
C4 C3 Fe1 C2 -119.9(5) . . . . ?
C2 C3 Fe1 C7 -77.1(5) . . . . ?
C4 C3 Fe1 C7 163.0(4) . . . . ?
C2 C3 Fe1 C9 -161.8(4) . . . . ?
C4 C3 Fe1 C9 78.4(5) . . . . ?
C2 C3 Fe1 C8 -119.0(4) . . . . ?
C4 C3 Fe1 C8 121.1(4) . . . . ?
C2 C3 Fe1 C4 119.9(5) . . . . ?
C2 C3 Fe1 C1 37.6(4) . . . . ?
C4 C3 Fe1 C1 -82.2(4) . . . . ?
C5 C4 Fe1 C10 78.2(5) . . . . ?
C3 C4 Fe1 C10 -163.2(4) . . . . ?
C5 C4 Fe1 C6 44.3(8) . . . . ?
C3 C4 Fe1 C6 162.8(7) . . . . ?
C3 C4 Fe1 C5 118.5(5) . . . . ?
C5 C4 Fe1 C2 -81.3(4) . . . . ?
C3 C4 Fe1 C2 37.3(4) . . . . ?
C5 C4 Fe1 C7 -167.0(9) . . . . ?
C3 C4 Fe1 C7 -48.5(11) . . . . ?
C5 C4 Fe1 C9 120.4(4) . . . . ?
C3 C4 Fe1 C9 -121.0(4) . . . . ?
C5 C4 Fe1 C8 161.6(4) . . . . ?
C3 C4 Fe1 C8 -79.9(5) . . . . ?
C5 C4 Fe1 C3 -118.5(5) . . . . ?
C5 C4 Fe1 C1 -37.4(3) . . . . ?
C3 C4 Fe1 C1 81.1(4) . . . . ?
C2 C1 Fe1 C10 164.1(4) . . . . ?
C5 C1 Fe1 C10 -77.5(5) . . . . ?
C11 C1 Fe1 C10 42.7(6) . . . . ?
C2 C1 Fe1 C6 123.6(4) . . . . ?
C5 C1 Fe1 C6 -118.0(4) . . . . ?
C11 C1 Fe1 C6 2.2(6) . . . . ?
C2 C1 Fe1 C5 -118.3(5) . . . . ?
C11 C1 Fe1 C5 120.2(6) . . . . ?
C5 C1 Fe1 C2 118.3(5) . . . . ?
C11 C1 Fe1 C2 -121.4(6) . . . . ?
C2 C1 Fe1 C7 82.1(4) . . . . ?
C5 C1 Fe1 C7 -159.5(4) . . . . ?
C11 C1 Fe1 C7 -39.3(6) . . . . ?
C2 C1 Fe1 C9 -167.2(8) . . . . ?
C5 C1 Fe1 C9 -48.9(9) . . . . ?
C11 C1 Fe1 C9 71.3(10) . . . . ?
C2 C1 Fe1 C8 53.3(8) . . . . ?
C5 C1 Fe1 C8 171.6(7) . . . . ?
C11 C1 Fe1 C8 -68.2(9) . . . . ?
C2 C1 Fe1 C3 -37.4(4) . . . . ?
C5 C1 Fe1 C3 80.9(4) . . . . ?
C11 C1 Fe1 C3 -158.9(6) . . . . ?
C2 C1 Fe1 C4 -81.2(4) . . . . ?
C5 C1 Fe1 C4 37.1(3) . . . . ?
C11 C1 Fe1 C4 157.4(6) . . . . ?
C14 C15 Fe2 C16 -119.4(5) . . . . ?
C16 C15 Fe2 C22 -38.3(10) . . . . ?
C14 C15 Fe2 C22 -157.6(7) . . . . ?
C16 C15 Fe2 C18 81.0(4) . . . . ?
C14 C15 Fe2 C18 -38.4(4) . . . . ?
C16 C15 Fe2 C21 -74.3(5) . . . . ?
C14 C15 Fe2 C21 166.4(4) . . . . ?
C16 C15 Fe2 C23 165.1(6) . . . . ?
C14 C15 Fe2 C23 45.8(8) . . . . ?
C16 C15 Fe2 C20 -116.5(4) . . . . ?
C14 C15 Fe2 C20 124.2(4) . . . . ?
C16 C15 Fe2 C14 119.4(5) . . . . ?
C16 C15 Fe2 C17 37.2(4) . . . . ?
C14 C15 Fe2 C17 -82.1(4) . . . . ?
C16 C15 Fe2 C19 -158.8(4) . . . . ?
C14 C15 Fe2 C19 81.9(4) . . . . ?
C17 C16 Fe2 C15 119.8(5) . . . . ?
C17 C16 Fe2 C22 -74.0(4) . . . . ?
C15 C16 Fe2 C22 166.2(4) . . . . ?
C17 C16 Fe2 C18 37.5(4) . . . . ?
C15 C16 Fe2 C18 -82.2(4) . . . . ?
C17 C16 Fe2 C21 -115.9(4) . . . . ?
C15 C16 Fe2 C21 124.4(4) . . . . ?
C17 C16 Fe2 C23 -42.3(9) . . . . ?
C15 C16 Fe2 C23 -162.0(7) . . . . ?
C17 C16 Fe2 C20 -158.1(4) . . . . ?
C15 C16 Fe2 C20 82.1(4) . . . . ?
C17 C16 Fe2 C14 81.9(4) . . . . ?
C15 C16 Fe2 C14 -37.9(4) . . . . ?
C15 C16 Fe2 C17 -119.8(5) . . . . ?
C17 C16 Fe2 C19 170.4(6) . . . . ?
C15 C16 Fe2 C19 50.6(8) . . . . ?
C23 C22 Fe2 C15 -166.2(7) . . . . ?
C21 C22 Fe2 C15 -47.2(10) . . . . ?
C23 C22 Fe2 C16 164.8(4) . . . . ?
C21 C22 Fe2 C16 -76.3(4) . . . . ?
C23 C22 Fe2 C18 82.6(4) . . . . ?
C21 C22 Fe2 C18 -158.4(4) . . . . ?
C23 C22 Fe2 C21 -119.0(5) . . . . ?
C21 C22 Fe2 C23 119.0(5) . . . . ?
C23 C22 Fe2 C20 -81.4(4) . . . . ?
C21 C22 Fe2 C20 37.6(4) . . . . ?
C23 C22 Fe2 C14 50.6(8) . . . . ?
C21 C22 Fe2 C14 169.6(5) . . . . ?
C23 C22 Fe2 C17 124.4(4) . . . . ?
C21 C22 Fe2 C17 -116.7(4) . . . . ?
C23 C22 Fe2 C19 -37.9(4) . . . . ?
C21 C22 Fe2 C19 81.1(4) . . . . ?
C17 C18 Fe2 C15 -81.3(4) . . . . ?
C14 C18 Fe2 C15 38.3(4) . . . . ?
C17 C18 Fe2 C16 -37.4(4) . . . . ?
C14 C18 Fe2 C16 82.2(4) . . . . ?
C17 C18 Fe2 C22 80.0(4) . . . . ?
C14 C18 Fe2 C22 -160.4(4) . . . . ?
C17 C18 Fe2 C21 45.9(7) . . . . ?
C14 C18 Fe2 C21 165.5(5) . . . . ?
C17 C18 Fe2 C23 122.9(4) . . . . ?
C14 C18 Fe2 C23 -117.5(4) . . . . ?
C17 C18 Fe2 C20 -163.8(8) . . . . ?
C14 C18 Fe2 C20 -44.2(10) . . . . ?
C17 C18 Fe2 C14 -119.6(5) . . . . ?
C14 C18 Fe2 C17 119.6(5) . . . . ?
C17 C18 Fe2 C19 163.8(4) . . . . ?
C14 C18 Fe2 C19 -76.6(4) . . . . ?
C20 C21 Fe2 C15 -77.2(4) . . . . ?
C22 C21 Fe2 C15 163.4(4) . . . . ?
C20 C21 Fe2 C16 -118.2(4) . . . . ?
C22 C21 Fe2 C16 122.4(4) . . . . ?
C20 C21 Fe2 C22 119.5(5) . . . . ?
C20 C21 Fe2 C18 167.4(5) . . . . ?
C22 C21 Fe2 C18 48.0(7) . . . . ?
C20 C21 Fe2 C23 81.5(4) . . . . ?
C22 C21 Fe2 C23 -37.9(4) . . . . ?
C22 C21 Fe2 C20 -119.5(5) . . . . ?
C20 C21 Fe2 C14 -46.0(10) . . . . ?
C22 C21 Fe2 C14 -165.4(8) . . . . ?
C20 C21 Fe2 C17 -160.1(4) . . . . ?
C22 C21 Fe2 C17 80.4(4) . . . . ?
C20 C21 Fe2 C19 37.6(4) . . . . ?
C22 C21 Fe2 C19 -81.8(4) . . . . ?
C19 C23 Fe2 C15 49.9(8) . . . . ?
C22 C23 Fe2 C15 168.8(6) . . . . ?
C19 C23 Fe2 C16 -160.8(7) . . . . ?
C22 C23 Fe2 C16 -41.9(9) . . . . ?
C19 C23 Fe2 C22 -118.9(5) . . . . ?
C19 C23 Fe2 C18 126.0(4) . . . . ?
C22 C23 Fe2 C18 -115.1(4) . . . . ?
C19 C23 Fe2 C21 -80.8(4) . . . . ?
C22 C23 Fe2 C21 38.1(4) . . . . ?
C19 C23 Fe2 C20 -36.8(4) . . . . ?
C22 C23 Fe2 C20 82.1(4) . . . . ?
C19 C23 Fe2 C14 83.1(4) . . . . ?
C22 C23 Fe2 C14 -157.9(4) . . . . ?
C19 C23 Fe2 C17 167.3(4) . . . . ?
C22 C23 Fe2 C17 -73.8(4) . . . . ?
C22 C23 Fe2 C19 118.9(5) . . . . ?
C19 C20 Fe2 C15 -118.4(4) . . . . ?
C21 C20 Fe2 C15 122.5(4) . . . . ?
C19 C20 Fe2 C16 -161.3(4) . . . . ?
C21 C20 Fe2 C16 79.7(4) . . . . ?
C19 C20 Fe2 C22 81.2(4) . . . . ?
C21 C20 Fe2 C22 -37.8(4) . . . . ?
C19 C20 Fe2 C18 -41.9(10) . . . . ?
C21 C20 Fe2 C18 -160.9(8) . . . . ?
C19 C20 Fe2 C21 119.0(5) . . . . ?
C19 C20 Fe2 C23 37.1(4) . . . . ?
C21 C20 Fe2 C23 -81.9(4) . . . . ?
C19 C20 Fe2 C14 -76.3(5) . . . . ?
C21 C20 Fe2 C14 164.6(3) . . . . ?
C19 C20 Fe2 C17 163.7(6) . . . . ?
C21 C20 Fe2 C17 44.6(8) . . . . ?
C21 C20 Fe2 C19 -119.0(5) . . . . ?
C18 C14 Fe2 C15 -118.4(5) . . . . ?
C13 C14 Fe2 C15 120.5(7) . . . . ?
C15 C14 Fe2 C16 37.6(4) . . . . ?
C18 C14 Fe2 C16 -80.8(4) . . . . ?
C13 C14 Fe2 C16 158.1(6) . . . . ?
C15 C14 Fe2 C22 163.0(6) . . . . ?
C18 C14 Fe2 C22 44.6(8) . . . . ?
C13 C14 Fe2 C22 -76.5(8) . . . . ?
C15 C14 Fe2 C18 118.4(5) . . . . ?
C13 C14 Fe2 C18 -121.1(7) . . . . ?
C15 C14 Fe2 C21 -40.4(10) . . . . ?
C18 C14 Fe2 C21 -158.8(8) . . . . ?
C13 C14 Fe2 C21 80.1(10) . . . . ?
C15 C14 Fe2 C23 -160.8(4) . . . . ?
C18 C14 Fe2 C23 80.8(4) . . . . ?
C13 C14 Fe2 C23 -40.3(6) . . . . ?
C15 C14 Fe2 C20 -75.9(5) . . . . ?
C18 C14 Fe2 C20 165.7(4) . . . . ?
C13 C14 Fe2 C20 44.6(6) . . . . ?
C15 C14 Fe2 C17 81.1(4) . . . . ?
C18 C14 Fe2 C17 -37.3(4) . . . . ?
C13 C14 Fe2 C17 -158.4(6) . . . . ?
C15 C14 Fe2 C19 -117.6(4) . . . . ?
C18 C14 Fe2 C19 124.0(4) . . . . ?
C13 C14 Fe2 C19 2.9(6) . . . . ?
C16 C17 Fe2 C15 -37.5(4) . . . . ?
C18 C17 Fe2 C15 82.1(4) . . . . ?
C18 C17 Fe2 C16 119.6(5) . . . . ?
C16 C17 Fe2 C22 123.7(4) . . . . ?
C18 C17 Fe2 C22 -116.8(4) . . . . ?
C16 C17 Fe2 C18 -119.6(5) . . . . ?
C16 C17 Fe2 C21 81.3(4) . . . . ?
C18 C17 Fe2 C21 -159.2(4) . . . . ?
C16 C17 Fe2 C23 164.6(4) . . . . ?
C18 C17 Fe2 C23 -75.9(5) . . . . ?
C16 C17 Fe2 C20 49.5(8) . . . . ?
C18 C17 Fe2 C20 169.0(6) . . . . ?
C16 C17 Fe2 C14 -81.7(4) . . . . ?
C18 C17 Fe2 C14 37.8(4) . . . . ?
C16 C17 Fe2 C19 -167.4(8) . . . . ?
C18 C17 Fe2 C19 -47.8(10) . . . . ?
C20 C19 Fe2 C15 80.3(4) . . . . ?
C23 C19 Fe2 C15 -159.2(4) . . . . ?
C20 C19 Fe2 C16 43.8(8) . . . . ?
C23 C19 Fe2 C16 164.3(6) . . . . ?
C20 C19 Fe2 C22 -82.4(4) . . . . ?
C23 C19 Fe2 C22 38.1(4) . . . . ?
C20 C19 Fe2 C18 166.3(4) . . . . ?
C23 C19 Fe2 C18 -73.3(4) . . . . ?
C20 C19 Fe2 C21 -38.0(4) . . . . ?
C23 C19 Fe2 C21 82.5(4) . . . . ?
C20 C19 Fe2 C23 -120.5(5) . . . . ?
C23 C19 Fe2 C20 120.5(5) . . . . ?
C20 C19 Fe2 C14 123.7(4) . . . . ?
C23 C19 Fe2 C14 -115.8(4) . . . . ?
C20 C19 Fe2 C17 -157.1(8) . . . . ?
C23 C19 Fe2 C17 -36.6(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.88 2.16 2.959(6) 150.8 3_545
N2 H2A O1 0.88 2.08 2.880(6) 150.2 3_545

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.127

#========================================================END
