# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1838788'
_audit_update_record             
;
2018-04-22 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          520
_chemical_formula_moiety         'C23 H18 Cl Fe N O'
_chemical_formula_sum            'C23 H18 Cl Fe N O'
_chemical_formula_weight         415.68

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'
Cl Cl 0.1484 0.1585 '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   P21/c
_symmetry_space_group_name_Hall  -P2ybc

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

_cell_length_a                   12.6321(19)
_cell_length_b                   14.883(2)
_cell_length_c                   10.2714(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.383(4)
_cell_angle_gamma                90.00
_cell_volume                     1861.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2363
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.250

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13349
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3378
_reflns_number_gt                2363
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0516P)²+0.6271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3327
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Fe1 Fe 0.27120(4) 0.57396(3) 0.43749(5) 0.04795(17) Uani 1 1 d . . .
Cl1 Cl -0.56228(8) 0.90202(8) 0.61433(13) 0.0859(4) Uani 1 1 d . . .
O1 O -0.08350(17) 0.77066(16) 0.5190(2) 0.0580(6) Uani 1 1 d . . .
N1 N -0.05185(19) 0.73029(16) 0.7382(2) 0.0450(6) Uani 1 1 d . . .
H1 H -0.0738 0.7390 0.8096 0.054 Uiso 1 1 calc R . .
C1 C 0.1901(6) 0.5492(4) 0.2436(5) 0.1122(19) Uani 1 1 d . . .
H1A H 0.1895 0.5862 0.1704 0.135 Uiso 1 1 calc R . .
C2 C 0.2626(4) 0.4811(3) 0.2911(5) 0.0938(15) Uani 1 1 d . . .
H2 H 0.3203 0.4645 0.2557 0.113 Uiso 1 1 calc R . .
C3 C 0.2372(4) 0.4413(3) 0.3986(5) 0.0776(12) Uani 1 1 d . . .
H3 H 0.2739 0.3931 0.4483 0.093 Uiso 1 1 calc R . .
C4 C 0.1464(4) 0.4858(4) 0.4205(5) 0.0874(14) Uani 1 1 d . . .
H4 H 0.1114 0.4729 0.4874 0.105 Uiso 1 1 calc R . .
C5 C 0.1178(4) 0.5533(4) 0.3236(7) 0.107(2) Uani 1 1 d . . .
H5 H 0.0603 0.5938 0.3142 0.128 Uiso 1 1 calc R . .
C6 C 0.2873(2) 0.6427(2) 0.6128(3) 0.0462(7) Uani 1 1 d . . .
C7 C 0.3827(2) 0.5890(2) 0.6194(4) 0.0553(8) Uani 1 1 d . . .
H7 H 0.4094 0.5436 0.6817 0.066 Uiso 1 1 calc R . .
C8 C 0.4295(3) 0.6166(2) 0.5155(4) 0.0637(10) Uani 1 1 d . . .
H8 H 0.4926 0.5929 0.4984 0.076 Uiso 1 1 calc R . .
C9 C 0.3642(3) 0.6863(2) 0.4419(4) 0.0618(9) Uani 1 1 d . . .
H9 H 0.3760 0.7159 0.3672 0.074 Uiso 1 1 calc R . .
C10 C 0.2774(2) 0.7031(2) 0.5027(3) 0.0518(8) Uani 1 1 d . . .
H10 H 0.2230 0.7463 0.4751 0.062 Uiso 1 1 calc R . .
C11 C 0.2103(2) 0.6332(2) 0.6974(3) 0.0463(7) Uani 1 1 d . . .
C12 C 0.1177(2) 0.6883(2) 0.6769(3) 0.0428(7) Uani 1 1 d . . .
H12 H 0.1054 0.7327 0.6109 0.051 Uiso 1 1 calc R . .
C13 C 0.0440(2) 0.67705(19) 0.7543(3) 0.0415(7) Uani 1 1 d . . .
C14 C -0.1127(2) 0.7688(2) 0.6234(3) 0.0420(7) Uani 1 1 d . . .
C15 C -0.2218(2) 0.80638(19) 0.6279(3) 0.0428(7) Uani 1 1 d . . .
C16 C -0.2580(3) 0.8113(3) 0.7428(4) 0.0641(10) Uani 1 1 d . . .
H16 H -0.2106 0.7952 0.8253 0.077 Uiso 1 1 calc R . .
C17 C -0.3632(3) 0.8396(3) 0.7383(4) 0.0710(11) Uani 1 1 d . . .
H17 H -0.3867 0.8413 0.8167 0.085 Uiso 1 1 calc R . .
C18 C -0.4319(3) 0.8650(2) 0.6184(4) 0.0545(8) Uani 1 1 d . . .
C19 C -0.3976(3) 0.8635(2) 0.5034(4) 0.0633(9) Uani 1 1 d . . .
H19 H -0.4447 0.8817 0.4219 0.076 Uiso 1 1 calc R . .
C20 C -0.2924(3) 0.8348(2) 0.5085(3) 0.0568(9) Uani 1 1 d . . .
H20 H -0.2689 0.8347 0.4299 0.068 Uiso 1 1 calc R . .
C21 C 0.0618(3) 0.6121(2) 0.8542(3) 0.0525(8) Uani 1 1 d . . .
H21 H 0.0127 0.6052 0.9068 0.063 Uiso 1 1 calc R . .
C22 C 0.1533(3) 0.5577(2) 0.8750(3) 0.0614(9) Uani 1 1 d . . .
H22 H 0.1656 0.5137 0.9416 0.074 Uiso 1 1 calc R . .
C23 C 0.2264(3) 0.5681(2) 0.7981(3) 0.0582(9) Uani 1 1 d . . .
H23 H 0.2877 0.5310 0.8136 0.070 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C5 2.004(4) . ?
Fe1 C1 2.018(5) . ?
Fe1 C4 2.023(4) . ?
Fe1 C2 2.024(4) . ?
Fe1 C10 2.029(3) . ?
Fe1 C7 2.032(3) . ?
Fe1 C6 2.034(3) . ?
Fe1 C3 2.038(4) . ?
Fe1 C9 2.038(3) . ?
Fe1 C8 2.048(3) . ?
Cl1 C18 1.727(3) . ?
O1 C14 1.223(3) . ?
N1 C14 1.352(4) . ?
N1 C13 1.419(4) . ?
N1 H1 0.8600 . ?
C1 C2 1.366(7) . ?
C1 C5 1.382(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.364(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.423(5) . ?
C6 C7 1.433(4) . ?
C6 C11 1.473(4) . ?
C7 C8 1.411(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.415(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.421(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C23 1.392(5) . ?
C11 C12 1.398(4) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 C21 1.383(4) . ?
C14 C15 1.499(4) . ?
C15 C16 1.376(4) . ?
C15 C20 1.378(4) . ?
C16 C17 1.383(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.359(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(5) . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.381(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Fe1 C1 40.2(2) . . ?
C5 Fe1 C4 40.5(2) . . ?
C1 Fe1 C4 67.4(2) . . ?
C5 Fe1 C2 66.9(2) . . ?
C1 Fe1 C2 39.5(2) . . ?
C4 Fe1 C2 66.82(19) . . ?
C5 Fe1 C10 106.56(17) . . ?
C1 Fe1 C10 117.7(2) . . ?
C4 Fe1 C10 127.10(17) . . ?
C2 Fe1 C10 151.8(2) . . ?
C5 Fe1 C7 151.8(2) . . ?
C1 Fe1 C7 167.0(3) . . ?
C4 Fe1 C7 119.00(18) . . ?
C2 Fe1 C7 130.2(2) . . ?
C10 Fe1 C7 68.63(13) . . ?
C5 Fe1 C6 116.7(2) . . ?
C1 Fe1 C6 150.6(2) . . ?
C4 Fe1 C6 107.16(15) . . ?
C2 Fe1 C6 167.0(2) . . ?
C10 Fe1 C6 41.01(13) . . ?
C7 Fe1 C6 41.27(12) . . ?
C5 Fe1 C3 67.39(19) . . ?
C1 Fe1 C3 66.7(2) . . ?
C4 Fe1 C3 40.16(18) . . ?
C2 Fe1 C3 39.25(18) . . ?
C10 Fe1 C3 165.89(17) . . ?
C7 Fe1 C3 110.22(17) . . ?
C6 Fe1 C3 128.87(17) . . ?
C5 Fe1 C9 127.0(2) . . ?
C1 Fe1 C9 108.1(2) . . ?
C4 Fe1 C9 165.0(2) . . ?
C2 Fe1 C9 119.59(17) . . ?
C10 Fe1 C9 40.90(13) . . ?
C7 Fe1 C9 68.56(15) . . ?
C6 Fe1 C9 69.27(14) . . ?
C3 Fe1 C9 152.87(17) . . ?
C5 Fe1 C8 165.7(2) . . ?
C1 Fe1 C8 129.1(2) . . ?
C4 Fe1 C8 153.2(2) . . ?
C2 Fe1 C8 110.89(18) . . ?
C10 Fe1 C8 68.26(13) . . ?
C7 Fe1 C8 40.46(14) . . ?
C6 Fe1 C8 68.88(13) . . ?
C3 Fe1 C8 120.66(17) . . ?
C9 Fe1 C8 40.51(14) . . ?
C14 N1 C13 127.5(3) . . ?
C14 N1 H1 116.3 . . ?
C13 N1 H1 116.3 . . ?
C2 C1 C5 107.8(5) . . ?
C2 C1 Fe1 70.5(3) . . ?
C5 C1 Fe1 69.4(3) . . ?
C2 C1 H1A 126.1 . . ?
C5 C1 H1A 126.1 . . ?
Fe1 C1 H1A 125.6 . . ?
C3 C2 C1 109.4(5) . . ?
C3 C2 Fe1 70.9(2) . . ?
C1 C2 Fe1 70.0(3) . . ?
C3 C2 H2 125.3 . . ?
C1 C2 H2 125.3 . . ?
Fe1 C2 H2 125.3 . . ?
C2 C3 C4 107.7(4) . . ?
C2 C3 Fe1 69.8(2) . . ?
C4 C3 Fe1 69.4(2) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe1 C3 H3 126.3 . . ?
C5 C4 C3 107.2(5) . . ?
C5 C4 Fe1 69.0(3) . . ?
C3 C4 Fe1 70.5(2) . . ?
C5 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
Fe1 C4 H4 125.6 . . ?
C1 C5 C4 107.9(5) . . ?
C1 C5 Fe1 70.4(3) . . ?
C4 C5 Fe1 70.5(2) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Fe1 C5 H5 124.6 . . ?
C10 C6 C7 106.6(3) . . ?
C10 C6 C11 126.6(3) . . ?
C7 C6 C11 126.7(3) . . ?
C10 C6 Fe1 69.32(18) . . ?
C7 C6 Fe1 69.31(18) . . ?
C11 C6 Fe1 123.2(2) . . ?
C8 C7 C6 108.5(3) . . ?
C8 C7 Fe1 70.4(2) . . ?
C6 C7 Fe1 69.42(17) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 126.1 . . ?
C7 C8 C9 108.4(3) . . ?
C7 C8 Fe1 69.17(19) . . ?
C9 C8 Fe1 69.36(19) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 127.3 . . ?
C8 C9 C10 107.6(3) . . ?
C8 C9 Fe1 70.1(2) . . ?
C10 C9 Fe1 69.23(18) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 108.9(3) . . ?
C9 C10 Fe1 69.87(18) . . ?
C6 C10 Fe1 69.67(17) . . ?
C9 C10 H10 125.6 . . ?
C6 C10 H10 125.6 . . ?
Fe1 C10 H10 126.5 . . ?
C23 C11 C12 118.2(3) . . ?
C23 C11 C6 121.1(3) . . ?
C12 C11 C6 120.8(3) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C21 C13 C12 120.5(3) . . ?
C21 C13 N1 116.3(3) . . ?
C12 C13 N1 123.2(3) . . ?
O1 C14 N1 122.7(3) . . ?
O1 C14 C15 120.8(3) . . ?
N1 C14 C15 116.5(3) . . ?
C16 C15 C20 117.6(3) . . ?
C16 C15 C14 124.3(3) . . ?
C20 C15 C14 118.0(3) . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 Cl1 119.1(3) . . ?
C19 C18 Cl1 120.4(3) . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 121.1(3) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C13 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C13 C21 H21 120.3 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C11 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C11 C23 H23 119.4 . . ?

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 Fe1 C1 C2 -118.7(5) . . . . ?
C4 Fe1 C1 C2 -80.4(3) . . . . ?
C10 Fe1 C1 C2 158.3(3) . . . . ?
C7 Fe1 C1 C2 42.0(10) . . . . ?
C6 Fe1 C1 C2 -165.5(3) . . . . ?
C3 Fe1 C1 C2 -36.7(3) . . . . ?
C9 Fe1 C1 C2 114.8(3) . . . . ?
C8 Fe1 C1 C2 74.7(4) . . . . ?
C4 Fe1 C1 C5 38.3(3) . . . . ?
C2 Fe1 C1 C5 118.7(5) . . . . ?
C10 Fe1 C1 C5 -83.0(4) . . . . ?
C7 Fe1 C1 C5 160.7(7) . . . . ?
C6 Fe1 C1 C5 -46.7(5) . . . . ?
C3 Fe1 C1 C5 82.1(3) . . . . ?
C9 Fe1 C1 C5 -126.4(3) . . . . ?
C8 Fe1 C1 C5 -166.5(3) . . . . ?
C5 C1 C2 C3 0.7(6) . . . . ?
Fe1 C1 C2 C3 60.2(3) . . . . ?
C5 C1 C2 Fe1 -59.6(3) . . . . ?
C5 Fe1 C2 C3 -82.0(3) . . . . ?
C1 Fe1 C2 C3 -120.0(5) . . . . ?
C4 Fe1 C2 C3 -37.8(3) . . . . ?
C10 Fe1 C2 C3 -164.0(3) . . . . ?
C7 Fe1 C2 C3 71.3(4) . . . . ?
C6 Fe1 C2 C3 26.8(9) . . . . ?
C9 Fe1 C2 C3 157.3(3) . . . . ?
C8 Fe1 C2 C3 113.3(3) . . . . ?
C5 Fe1 C2 C1 38.0(4) . . . . ?
C4 Fe1 C2 C1 82.1(4) . . . . ?
C10 Fe1 C2 C1 -44.0(5) . . . . ?
C7 Fe1 C2 C1 -168.7(3) . . . . ?
C6 Fe1 C2 C1 146.8(7) . . . . ?
C3 Fe1 C2 C1 120.0(5) . . . . ?
C9 Fe1 C2 C1 -82.7(4) . . . . ?
C8 Fe1 C2 C1 -126.7(4) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
Fe1 C2 C3 C4 59.2(3) . . . . ?
C1 C2 C3 Fe1 -59.7(3) . . . . ?
C5 Fe1 C3 C2 80.7(4) . . . . ?
C1 Fe1 C3 C2 36.9(3) . . . . ?
C4 Fe1 C3 C2 119.0(4) . . . . ?
C10 Fe1 C3 C2 147.8(6) . . . . ?
C7 Fe1 C3 C2 -129.6(3) . . . . ?
C6 Fe1 C3 C2 -172.5(3) . . . . ?
C9 Fe1 C3 C2 -47.4(5) . . . . ?
C8 Fe1 C3 C2 -86.0(4) . . . . ?
C5 Fe1 C3 C4 -38.3(3) . . . . ?
C1 Fe1 C3 C4 -82.2(4) . . . . ?
C2 Fe1 C3 C4 -119.0(4) . . . . ?
C10 Fe1 C3 C4 28.7(8) . . . . ?
C7 Fe1 C3 C4 111.4(3) . . . . ?
C6 Fe1 C3 C4 68.4(3) . . . . ?
C9 Fe1 C3 C4 -166.4(4) . . . . ?
C8 Fe1 C3 C4 155.0(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
Fe1 C3 C4 C5 59.6(3) . . . . ?
C2 C3 C4 Fe1 -59.5(3) . . . . ?
C1 Fe1 C4 C5 -38.1(3) . . . . ?
C2 Fe1 C4 C5 -81.1(3) . . . . ?
C10 Fe1 C4 C5 70.4(4) . . . . ?
C7 Fe1 C4 C5 154.4(3) . . . . ?
C6 Fe1 C4 C5 111.2(3) . . . . ?
C3 Fe1 C4 C5 -118.1(4) . . . . ?
C9 Fe1 C4 C5 37.4(8) . . . . ?
C8 Fe1 C4 C5 -171.8(4) . . . . ?
C5 Fe1 C4 C3 118.1(4) . . . . ?
C1 Fe1 C4 C3 80.0(3) . . . . ?
C2 Fe1 C4 C3 37.0(3) . . . . ?
C10 Fe1 C4 C3 -171.6(3) . . . . ?
C7 Fe1 C4 C3 -87.5(3) . . . . ?
C6 Fe1 C4 C3 -130.7(3) . . . . ?
C9 Fe1 C4 C3 155.5(6) . . . . ?
C8 Fe1 C4 C3 -53.7(5) . . . . ?
C2 C1 C5 C4 -0.6(6) . . . . ?
Fe1 C1 C5 C4 -60.9(3) . . . . ?
C2 C1 C5 Fe1 60.3(4) . . . . ?
C3 C4 C5 C1 0.3(5) . . . . ?
Fe1 C4 C5 C1 60.8(3) . . . . ?
C3 C4 C5 Fe1 -60.5(3) . . . . ?
C4 Fe1 C5 C1 -118.1(4) . . . . ?
C2 Fe1 C5 C1 -37.3(3) . . . . ?
C10 Fe1 C5 C1 113.5(3) . . . . ?
C7 Fe1 C5 C1 -171.0(3) . . . . ?
C6 Fe1 C5 C1 156.5(3) . . . . ?
C3 Fe1 C5 C1 -80.1(3) . . . . ?
C9 Fe1 C5 C1 73.2(4) . . . . ?
C8 Fe1 C5 C1 46.9(8) . . . . ?
C1 Fe1 C5 C4 118.1(4) . . . . ?
C2 Fe1 C5 C4 80.8(3) . . . . ?
C10 Fe1 C5 C4 -128.4(3) . . . . ?
C7 Fe1 C5 C4 -52.9(5) . . . . ?
C6 Fe1 C5 C4 -85.4(3) . . . . ?
C3 Fe1 C5 C4 38.0(3) . . . . ?
C9 Fe1 C5 C4 -168.7(3) . . . . ?
C8 Fe1 C5 C4 165.0(6) . . . . ?
C5 Fe1 C6 C10 -84.8(3) . . . . ?
C1 Fe1 C6 C10 -53.0(5) . . . . ?
C4 Fe1 C6 C10 -127.4(2) . . . . ?
C2 Fe1 C6 C10 172.2(7) . . . . ?
C7 Fe1 C6 C10 117.9(3) . . . . ?
C3 Fe1 C6 C10 -166.3(2) . . . . ?
C9 Fe1 C6 C10 37.22(18) . . . . ?
C8 Fe1 C6 C10 80.7(2) . . . . ?
C5 Fe1 C6 C7 157.3(3) . . . . ?
C1 Fe1 C6 C7 -171.0(4) . . . . ?
C4 Fe1 C6 C7 114.7(3) . . . . ?
C2 Fe1 C6 C7 54.3(8) . . . . ?
C10 Fe1 C6 C7 -117.9(3) . . . . ?
C3 Fe1 C6 C7 75.8(3) . . . . ?
C9 Fe1 C6 C7 -80.7(2) . . . . ?
C8 Fe1 C6 C7 -37.2(2) . . . . ?
C5 Fe1 C6 C11 36.2(4) . . . . ?
C1 Fe1 C6 C11 68.0(5) . . . . ?
C4 Fe1 C6 C11 -6.4(3) . . . . ?
C2 Fe1 C6 C11 -66.7(8) . . . . ?
C10 Fe1 C6 C11 121.0(3) . . . . ?
C7 Fe1 C6 C11 -121.0(3) . . . . ?
C3 Fe1 C6 C11 -45.2(3) . . . . ?
C9 Fe1 C6 C11 158.2(3) . . . . ?
C8 Fe1 C6 C11 -158.2(3) . . . . ?
C10 C6 C7 C8 0.1(4) . . . . ?
C11 C6 C7 C8 176.3(3) . . . . ?
Fe1 C6 C7 C8 59.7(2) . . . . ?
C10 C6 C7 Fe1 -59.6(2) . . . . ?
C11 C6 C7 Fe1 116.6(3) . . . . ?
C5 Fe1 C7 C8 -166.4(4) . . . . ?
C1 Fe1 C7 C8 40.4(9) . . . . ?
C4 Fe1 C7 C8 157.3(2) . . . . ?
C2 Fe1 C7 C8 74.2(3) . . . . ?
C10 Fe1 C7 C8 -81.1(2) . . . . ?
C6 Fe1 C7 C8 -119.6(3) . . . . ?
C3 Fe1 C7 C8 113.9(2) . . . . ?
C9 Fe1 C7 C8 -37.0(2) . . . . ?
C5 Fe1 C7 C6 -46.8(4) . . . . ?
C1 Fe1 C7 C6 160.0(8) . . . . ?
C4 Fe1 C7 C6 -83.1(3) . . . . ?
C2 Fe1 C7 C6 -166.2(2) . . . . ?
C10 Fe1 C7 C6 38.50(19) . . . . ?
C3 Fe1 C7 C6 -126.5(2) . . . . ?
C9 Fe1 C7 C6 82.6(2) . . . . ?
C8 Fe1 C7 C6 119.6(3) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
Fe1 C7 C8 C9 58.4(2) . . . . ?
C6 C7 C8 Fe1 -59.1(2) . . . . ?
C5 Fe1 C8 C7 153.4(7) . . . . ?
C1 Fe1 C8 C7 -169.2(3) . . . . ?
C4 Fe1 C8 C7 -48.5(4) . . . . ?
C2 Fe1 C8 C7 -128.1(3) . . . . ?
C10 Fe1 C8 C7 82.1(2) . . . . ?
C6 Fe1 C8 C7 37.93(19) . . . . ?
C3 Fe1 C8 C7 -85.6(3) . . . . ?
C9 Fe1 C8 C7 120.3(3) . . . . ?
C5 Fe1 C8 C9 33.1(8) . . . . ?
C1 Fe1 C8 C9 70.5(3) . . . . ?
C4 Fe1 C8 C9 -168.8(3) . . . . ?
C2 Fe1 C8 C9 111.5(3) . . . . ?
C10 Fe1 C8 C9 -38.2(2) . . . . ?
C7 Fe1 C8 C9 -120.3(3) . . . . ?
C6 Fe1 C8 C9 -82.4(2) . . . . ?
C3 Fe1 C8 C9 154.0(2) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
Fe1 C8 C9 C10 59.3(2) . . . . ?
C7 C8 C9 Fe1 -58.3(2) . . . . ?
C5 Fe1 C9 C8 -170.2(3) . . . . ?
C1 Fe1 C9 C8 -129.7(3) . . . . ?
C4 Fe1 C9 C8 160.2(6) . . . . ?
C2 Fe1 C9 C8 -88.1(3) . . . . ?
C10 Fe1 C9 C8 118.7(3) . . . . ?
C7 Fe1 C9 C8 37.0(2) . . . . ?
C6 Fe1 C9 C8 81.4(2) . . . . ?
C3 Fe1 C9 C8 -55.7(5) . . . . ?
C5 Fe1 C9 C10 71.1(3) . . . . ?
C1 Fe1 C9 C10 111.6(3) . . . . ?
C4 Fe1 C9 C10 41.5(7) . . . . ?
C2 Fe1 C9 C10 153.2(3) . . . . ?
C7 Fe1 C9 C10 -81.7(2) . . . . ?
C6 Fe1 C9 C10 -37.3(2) . . . . ?
C3 Fe1 C9 C10 -174.4(3) . . . . ?
C8 Fe1 C9 C10 -118.7(3) . . . . ?
C8 C9 C10 C6 -1.0(4) . . . . ?
Fe1 C9 C10 C6 58.9(2) . . . . ?
C8 C9 C10 Fe1 -59.9(2) . . . . ?
C7 C6 C10 C9 0.5(4) . . . . ?
C11 C6 C10 C9 -175.6(3) . . . . ?
Fe1 C6 C10 C9 -59.0(2) . . . . ?
C7 C6 C10 Fe1 59.6(2) . . . . ?
C11 C6 C10 Fe1 -116.6(3) . . . . ?
C5 Fe1 C10 C9 -128.0(3) . . . . ?
C1 Fe1 C10 C9 -86.0(3) . . . . ?
C4 Fe1 C10 C9 -167.6(3) . . . . ?
C2 Fe1 C10 C9 -56.1(4) . . . . ?
C7 Fe1 C10 C9 81.5(2) . . . . ?
C6 Fe1 C10 C9 120.2(3) . . . . ?
C3 Fe1 C10 C9 169.5(6) . . . . ?
C8 Fe1 C10 C9 37.8(2) . . . . ?
C5 Fe1 C10 C6 111.8(3) . . . . ?
C1 Fe1 C10 C6 153.7(3) . . . . ?
C4 Fe1 C10 C6 72.2(3) . . . . ?
C2 Fe1 C10 C6 -176.3(4) . . . . ?
C7 Fe1 C10 C6 -38.73(18) . . . . ?
C3 Fe1 C10 C6 49.3(7) . . . . ?
C9 Fe1 C10 C6 -120.2(3) . . . . ?
C8 Fe1 C10 C6 -82.4(2) . . . . ?
C10 C6 C11 C23 176.6(3) . . . . ?
C7 C6 C11 C23 1.2(5) . . . . ?
Fe1 C6 C11 C23 88.9(3) . . . . ?
C10 C6 C11 C12 -2.2(5) . . . . ?
C7 C6 C11 C12 -177.6(3) . . . . ?
Fe1 C6 C11 C12 -89.9(3) . . . . ?
C23 C11 C12 C13 -0.7(4) . . . . ?
C6 C11 C12 C13 178.1(3) . . . . ?
C11 C12 C13 C21 0.9(4) . . . . ?
C11 C12 C13 N1 -179.6(3) . . . . ?
C14 N1 C13 C21 -150.0(3) . . . . ?
C14 N1 C13 C12 30.5(4) . . . . ?
C13 N1 C14 O1 -8.9(5) . . . . ?
C13 N1 C14 C15 168.4(3) . . . . ?
O1 C14 C15 C16 -176.3(3) . . . . ?
N1 C14 C15 C16 6.3(4) . . . . ?
O1 C14 C15 C20 6.2(4) . . . . ?
N1 C14 C15 C20 -171.1(3) . . . . ?
C20 C15 C16 C17 3.0(5) . . . . ?
C14 C15 C16 C17 -174.4(3) . . . . ?
C15 C16 C17 C18 -1.4(6) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C16 C17 C18 Cl1 -178.9(3) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
Cl1 C18 C19 C20 179.1(3) . . . . ?
C16 C15 C20 C19 -2.8(5) . . . . ?
C14 C15 C20 C19 174.8(3) . . . . ?
C18 C19 C20 C15 0.9(5) . . . . ?
C12 C13 C21 C22 -0.8(5) . . . . ?
N1 C13 C21 C22 179.7(3) . . . . ?
C13 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 C11 -0.2(5) . . . . ?
C12 C11 C23 C22 0.3(5) . . . . ?
C6 C11 C23 C22 -178.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.059
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EtOH'
_chemical_compound_source        nill
####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1838789'
_audit_update_record             
;
2018-04-22 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H21 Fe N O'
_chemical_formula_sum            'C24 H21 Fe N O'
_chemical_formula_weight         395.27

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   P21/n
_symmetry_space_group_name_Hall  -P2yn

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

_cell_length_a                   5.8071(3)
_cell_length_b                   23.9440(12)
_cell_length_c                   13.5031(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.921(3)
_cell_angle_gamma                90.00
_cell_volume                     1837.05(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2423
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      25.250

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13692
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3307
_reflns_number_gt                2423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0353P)²+0.6531P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3305
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.60525(6) 0.294175(16) 0.70409(3) 0.03490(14) Uani 1 1 d . . .
O1 O 1.0565(3) 0.03750(8) 0.39074(17) 0.0508(6) Uani 1 1 d . . .
N1 N 0.6730(4) 0.05158(9) 0.39784(19) 0.0410(6) Uani 1 1 d . . .
H1 H 0.5320 0.0412 0.3712 0.049 Uiso 1 1 calc R . .
C1 C 0.3459(5) 0.35308(12) 0.6789(3) 0.0495(8) Uani 1 1 d . . .
H1A H 0.2375 0.3594 0.7196 0.059 Uiso 1 1 calc R . .
C2 C 0.3176(5) 0.31611(13) 0.5968(3) 0.0530(9) Uani 1 1 d . . .
H2 H 0.1861 0.2940 0.5731 0.064 Uiso 1 1 calc R . .
C3 C 0.5218(6) 0.31818(13) 0.5563(3) 0.0533(9) Uani 1 1 d . . .
H3 H 0.5501 0.2975 0.5018 0.064 Uiso 1 1 calc R . .
C4 C 0.6761(5) 0.35740(13) 0.6134(3) 0.0518(9) Uani 1 1 d . . .
H4 H 0.8242 0.3673 0.6030 0.062 Uiso 1 1 calc R . .
C5 C 0.5666(5) 0.37887(12) 0.6888(3) 0.0482(8) Uani 1 1 d . . .
H5 H 0.6293 0.4055 0.7369 0.058 Uiso 1 1 calc R . .
C6 C 0.9078(5) 0.25023(11) 0.7532(2) 0.0424(7) Uani 1 1 d . . .
H6 H 1.0472 0.2547 0.7304 0.051 Uiso 1 1 calc R . .
C7 C 0.8435(6) 0.27964(13) 0.8349(2) 0.0527(9) Uani 1 1 d . . .
H7 H 0.9336 0.3066 0.8749 0.063 Uiso 1 1 calc R . .
C8 C 0.6202(6) 0.26094(13) 0.8444(3) 0.0538(9) Uani 1 1 d . . .
H8 H 0.5365 0.2734 0.8919 0.065 Uiso 1 1 calc R . .
C9 C 0.5446(5) 0.22020(12) 0.7700(2) 0.0426(7) Uani 1 1 d . . .
H9 H 0.4018 0.2012 0.7601 0.051 Uiso 1 1 calc R . .
C10 C 0.7216(4) 0.21255(10) 0.7122(2) 0.0340(6) Uani 1 1 d . . .
C11 C 0.7113(4) 0.17260(10) 0.6288(2) 0.0317(6) Uani 1 1 d . . .
C12 C 0.8831(5) 0.16979(11) 0.5707(2) 0.0364(7) Uani 1 1 d . . .
H12 H 1.0063 0.1954 0.5831 0.044 Uiso 1 1 calc R . .
C13 C 0.8777(5) 0.13049(11) 0.4953(2) 0.0380(7) Uani 1 1 d . . .
H13 H 0.9957 0.1298 0.4581 0.046 Uiso 1 1 calc R . .
C14 C 0.6945(5) 0.09183(11) 0.4753(2) 0.0347(6) Uani 1 1 d . . .
C15 C 0.5210(4) 0.09420(11) 0.5318(2) 0.0407(7) Uani 1 1 d . . .
H15 H 0.3966 0.0690 0.5186 0.049 Uiso 1 1 calc R . .
C16 C 0.5300(4) 0.13325(11) 0.6072(2) 0.0403(7) Uani 1 1 d . . .
H16 H 0.4126 0.1335 0.6447 0.048 Uiso 1 1 calc R . .
C17 C 0.8486(5) 0.02703(11) 0.3598(2) 0.0382(7) Uani 1 1 d . . .
C18 C 0.7676(5) -0.01369(11) 0.2766(2) 0.0351(7) Uani 1 1 d . . .
C19 C 0.9164(5) -0.05726(12) 0.2647(2) 0.0436(7) Uani 1 1 d . . .
H19 H 1.0634 -0.0603 0.3075 0.052 Uiso 1 1 calc R . .
C20 C 0.8459(6) -0.09619(13) 0.1889(3) 0.0517(8) Uani 1 1 d . . .
H20 H 0.9438 -0.1261 0.1824 0.062 Uiso 1 1 calc R . .
C21 C 0.6322(6) -0.09109(13) 0.1231(3) 0.0521(8) Uani 1 1 d . . .
H21 H 0.5869 -0.1178 0.0728 0.063 Uiso 1 1 calc R . .
C22 C 0.4832(5) -0.04664(13) 0.1307(2) 0.0460(8) Uani 1 1 d . . .
C23 C 0.5526(5) -0.00881(12) 0.2089(2) 0.0421(7) Uani 1 1 d . . .
H23 H 0.4529 0.0206 0.2163 0.051 Uiso 1 1 calc R . .
C24 C 0.2583(6) -0.03874(15) 0.0546(3) 0.0686(11) Uani 1 1 d . . .
H24A H 0.1619 -0.0118 0.0796 0.103 Uiso 1 1 calc R . .
H24B H 0.1759 -0.0737 0.0434 0.103 Uiso 1 1 calc R . .
H24C H 0.2929 -0.0257 -0.0080 0.103 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C7 2.036(3) . ?
Fe1 C3 2.037(3) . ?
Fe1 C6 2.038(3) . ?
Fe1 C8 2.040(3) . ?
Fe1 C1 2.040(3) . ?
Fe1 C2 2.041(3) . ?
Fe1 C4 2.042(3) . ?
Fe1 C9 2.045(3) . ?
Fe1 C5 2.046(3) . ?
Fe1 C10 2.063(2) . ?
O1 C17 1.219(3) . ?
N1 C17 1.366(3) . ?
N1 C14 1.409(3) . ?
N1 H1 0.8600 . ?
C1 C2 1.402(4) . ?
C1 C5 1.404(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.405(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.421(4) . ?
C6 C10 1.429(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.403(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.404(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.425(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.470(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.398(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(4) . ?
C15 C16 1.374(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.489(4) . ?
C18 C19 1.385(4) . ?
C18 C23 1.392(4) . ?
C19 C20 1.382(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(4) . ?
C22 C24 1.498(4) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Fe1 C3 151.61(15) . . ?
C7 Fe1 C6 40.85(12) . . ?
C3 Fe1 C6 118.65(13) . . ?
C7 Fe1 C8 40.26(13) . . ?
C3 Fe1 C8 167.38(14) . . ?
C6 Fe1 C8 68.15(13) . . ?
C7 Fe1 C1 127.52(13) . . ?
C3 Fe1 C1 67.87(13) . . ?
C6 Fe1 C1 165.57(12) . . ?
C8 Fe1 C1 108.24(13) . . ?
C7 Fe1 C2 165.87(14) . . ?
C3 Fe1 C2 40.32(13) . . ?
C6 Fe1 C2 152.64(13) . . ?
C8 Fe1 C2 129.14(14) . . ?
C1 Fe1 C2 40.17(13) . . ?
C7 Fe1 C4 117.51(14) . . ?
C3 Fe1 C4 40.51(13) . . ?
C6 Fe1 C4 108.12(12) . . ?
C8 Fe1 C4 150.57(14) . . ?
C1 Fe1 C4 67.71(12) . . ?
C2 Fe1 C4 67.68(13) . . ?
C7 Fe1 C9 67.77(13) . . ?
C3 Fe1 C9 130.04(13) . . ?
C6 Fe1 C9 68.01(12) . . ?
C8 Fe1 C9 40.19(12) . . ?
C1 Fe1 C9 118.93(12) . . ?
C2 Fe1 C9 110.03(13) . . ?
C4 Fe1 C9 167.76(13) . . ?
C7 Fe1 C5 107.34(13) . . ?
C3 Fe1 C5 67.80(13) . . ?
C6 Fe1 C5 127.88(12) . . ?
C8 Fe1 C5 117.60(13) . . ?
C1 Fe1 C5 40.19(11) . . ?
C2 Fe1 C5 67.45(12) . . ?
C4 Fe1 C5 40.18(12) . . ?
C9 Fe1 C5 151.30(12) . . ?
C7 Fe1 C10 68.62(12) . . ?
C3 Fe1 C10 109.18(12) . . ?
C6 Fe1 C10 40.78(10) . . ?
C8 Fe1 C10 68.31(12) . . ?
C1 Fe1 C10 152.39(12) . . ?
C2 Fe1 C10 119.51(12) . . ?
C4 Fe1 C10 129.04(12) . . ?
C9 Fe1 C10 40.58(11) . . ?
C5 Fe1 C10 166.42(11) . . ?
C17 N1 C14 128.0(2) . . ?
C17 N1 H1 116.0 . . ?
C14 N1 H1 116.0 . . ?
C2 C1 C5 108.0(3) . . ?
C2 C1 Fe1 69.95(17) . . ?
C5 C1 Fe1 70.13(16) . . ?
C2 C1 H1A 126.0 . . ?
C5 C1 H1A 126.0 . . ?
Fe1 C1 H1A 125.5 . . ?
C1 C2 C3 108.4(3) . . ?
C1 C2 Fe1 69.87(18) . . ?
C3 C2 Fe1 69.68(18) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
Fe1 C2 H2 126.2 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 Fe1 70.00(19) . . ?
C4 C3 Fe1 69.93(19) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Fe1 C3 H3 125.5 . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 Fe1 70.07(18) . . ?
C3 C4 Fe1 69.56(18) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 125.9 . . ?
C1 C5 C4 108.1(3) . . ?
C1 C5 Fe1 69.68(17) . . ?
C4 C5 Fe1 69.74(17) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Fe1 C5 H5 126.2 . . ?
C7 C6 C10 108.3(3) . . ?
C7 C6 Fe1 69.49(16) . . ?
C10 C6 Fe1 70.57(15) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 125.7 . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 Fe1 70.04(18) . . ?
C6 C7 Fe1 69.67(17) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 125.9 . . ?
C7 C8 C9 108.3(3) . . ?
C7 C8 Fe1 69.71(19) . . ?
C9 C8 Fe1 70.11(18) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 125.9 . . ?
C8 C9 C10 109.1(3) . . ?
C8 C9 Fe1 69.69(17) . . ?
C10 C9 Fe1 70.39(15) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 106.3(3) . . ?
C9 C10 C11 125.7(2) . . ?
C6 C10 C11 128.0(2) . . ?
C9 C10 Fe1 69.03(15) . . ?
C6 C10 Fe1 68.66(15) . . ?
C11 C10 Fe1 127.91(19) . . ?
C12 C11 C16 116.5(3) . . ?
C12 C11 C10 122.9(2) . . ?
C16 C11 C10 120.6(2) . . ?
C13 C12 C11 122.5(2) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 N1 118.3(2) . . ?
C13 C14 N1 123.0(3) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 121.7(3) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
O1 C17 N1 123.1(3) . . ?
O1 C17 C18 122.0(3) . . ?
N1 C17 C18 114.9(2) . . ?
C19 C18 C23 118.9(3) . . ?
C19 C18 C17 118.3(3) . . ?
C23 C18 C17 122.8(3) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 118.0(3) . . ?
C23 C22 C24 121.0(3) . . ?
C21 C22 C24 121.0(3) . . ?
C22 C23 C18 121.7(3) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Fe1 C1 C2 -170.3(2) . . . . ?
C3 Fe1 C1 C2 37.41(19) . . . . ?
C6 Fe1 C1 C2 157.2(5) . . . . ?
C8 Fe1 C1 C2 -129.8(2) . . . . ?
C4 Fe1 C1 C2 81.3(2) . . . . ?
C9 Fe1 C1 C2 -87.3(2) . . . . ?
C5 Fe1 C1 C2 118.8(3) . . . . ?
C10 Fe1 C1 C2 -51.9(4) . . . . ?
C7 Fe1 C1 C5 70.9(3) . . . . ?
C3 Fe1 C1 C5 -81.3(2) . . . . ?
C6 Fe1 C1 C5 38.4(6) . . . . ?
C8 Fe1 C1 C5 111.5(2) . . . . ?
C2 Fe1 C1 C5 -118.8(3) . . . . ?
C4 Fe1 C1 C5 -37.4(2) . . . . ?
C9 Fe1 C1 C5 154.00(19) . . . . ?
C10 Fe1 C1 C5 -170.6(2) . . . . ?
C5 C1 C2 C3 0.8(4) . . . . ?
Fe1 C1 C2 C3 -59.3(2) . . . . ?
C5 C1 C2 Fe1 60.1(2) . . . . ?
C7 Fe1 C2 C1 33.1(6) . . . . ?
C3 Fe1 C2 C1 -119.6(3) . . . . ?
C6 Fe1 C2 C1 -167.9(2) . . . . ?
C8 Fe1 C2 C1 70.2(2) . . . . ?
C4 Fe1 C2 C1 -81.4(2) . . . . ?
C9 Fe1 C2 C1 111.49(19) . . . . ?
C5 Fe1 C2 C1 -37.77(18) . . . . ?
C10 Fe1 C2 C1 155.22(18) . . . . ?
C7 Fe1 C2 C3 152.6(5) . . . . ?
C6 Fe1 C2 C3 -48.3(3) . . . . ?
C8 Fe1 C2 C3 -170.23(19) . . . . ?
C1 Fe1 C2 C3 119.6(3) . . . . ?
C4 Fe1 C2 C3 38.15(19) . . . . ?
C9 Fe1 C2 C3 -128.96(19) . . . . ?
C5 Fe1 C2 C3 81.8(2) . . . . ?
C10 Fe1 C2 C3 -85.2(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
Fe1 C2 C3 C4 -60.1(2) . . . . ?
C1 C2 C3 Fe1 59.4(2) . . . . ?
C7 Fe1 C3 C2 -166.4(2) . . . . ?
C6 Fe1 C3 C2 156.98(18) . . . . ?
C8 Fe1 C3 C2 37.0(7) . . . . ?
C1 Fe1 C3 C2 -37.28(18) . . . . ?
C4 Fe1 C3 C2 -118.4(3) . . . . ?
C9 Fe1 C3 C2 72.6(2) . . . . ?
C5 Fe1 C3 C2 -80.8(2) . . . . ?
C10 Fe1 C3 C2 113.33(19) . . . . ?
C7 Fe1 C3 C4 -48.0(3) . . . . ?
C6 Fe1 C3 C4 -84.6(2) . . . . ?
C8 Fe1 C3 C4 155.4(5) . . . . ?
C1 Fe1 C3 C4 81.1(2) . . . . ?
C2 Fe1 C3 C4 118.4(3) . . . . ?
C9 Fe1 C3 C4 -168.99(17) . . . . ?
C5 Fe1 C3 C4 37.57(17) . . . . ?
C10 Fe1 C3 C4 -128.27(18) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
Fe1 C3 C4 C5 -59.8(2) . . . . ?
C2 C3 C4 Fe1 60.1(2) . . . . ?
C7 Fe1 C4 C5 -84.5(2) . . . . ?
C3 Fe1 C4 C5 119.0(3) . . . . ?
C6 Fe1 C4 C5 -127.85(19) . . . . ?
C8 Fe1 C4 C5 -50.4(3) . . . . ?
C1 Fe1 C4 C5 37.42(19) . . . . ?
C2 Fe1 C4 C5 81.0(2) . . . . ?
C9 Fe1 C4 C5 162.6(5) . . . . ?
C10 Fe1 C4 C5 -168.36(17) . . . . ?
C7 Fe1 C4 C3 156.54(19) . . . . ?
C6 Fe1 C4 C3 113.18(19) . . . . ?
C8 Fe1 C4 C3 -169.4(2) . . . . ?
C1 Fe1 C4 C3 -81.6(2) . . . . ?
C2 Fe1 C4 C3 -37.97(19) . . . . ?
C9 Fe1 C4 C3 43.6(6) . . . . ?
C5 Fe1 C4 C3 -119.0(3) . . . . ?
C10 Fe1 C4 C3 72.7(2) . . . . ?
C2 C1 C5 C4 -0.6(4) . . . . ?
Fe1 C1 C5 C4 59.3(2) . . . . ?
C2 C1 C5 Fe1 -60.0(2) . . . . ?
C3 C4 C5 C1 0.2(3) . . . . ?
Fe1 C4 C5 C1 -59.3(2) . . . . ?
C3 C4 C5 Fe1 59.5(2) . . . . ?
C7 Fe1 C5 C1 -128.3(2) . . . . ?
C3 Fe1 C5 C1 81.5(2) . . . . ?
C6 Fe1 C5 C1 -168.7(2) . . . . ?
C8 Fe1 C5 C1 -85.9(2) . . . . ?
C2 Fe1 C5 C1 37.8(2) . . . . ?
C4 Fe1 C5 C1 119.4(3) . . . . ?
C9 Fe1 C5 C1 -53.0(3) . . . . ?
C10 Fe1 C5 C1 161.3(5) . . . . ?
C7 Fe1 C5 C4 112.4(2) . . . . ?
C3 Fe1 C5 C4 -37.87(19) . . . . ?
C6 Fe1 C5 C4 71.9(2) . . . . ?
C8 Fe1 C5 C4 154.7(2) . . . . ?
C1 Fe1 C5 C4 -119.4(3) . . . . ?
C2 Fe1 C5 C4 -81.6(2) . . . . ?
C9 Fe1 C5 C4 -172.4(2) . . . . ?
C10 Fe1 C5 C4 41.9(6) . . . . ?
C3 Fe1 C6 C7 154.3(2) . . . . ?
C8 Fe1 C6 C7 -37.50(19) . . . . ?
C1 Fe1 C6 C7 40.6(6) . . . . ?
C2 Fe1 C6 C7 -172.3(3) . . . . ?
C4 Fe1 C6 C7 111.4(2) . . . . ?
C9 Fe1 C6 C7 -81.0(2) . . . . ?
C5 Fe1 C6 C7 71.2(2) . . . . ?
C10 Fe1 C6 C7 -119.2(3) . . . . ?
C7 Fe1 C6 C10 119.2(3) . . . . ?
C3 Fe1 C6 C10 -86.6(2) . . . . ?
C8 Fe1 C6 C10 81.68(19) . . . . ?
C1 Fe1 C6 C10 159.8(5) . . . . ?
C2 Fe1 C6 C10 -53.1(3) . . . . ?
C4 Fe1 C6 C10 -129.44(19) . . . . ?
C9 Fe1 C6 C10 38.20(17) . . . . ?
C5 Fe1 C6 C10 -169.64(18) . . . . ?
C10 C6 C7 C8 -0.4(3) . . . . ?
Fe1 C6 C7 C8 59.8(2) . . . . ?
C10 C6 C7 Fe1 -60.14(19) . . . . ?
C3 Fe1 C7 C8 -172.3(2) . . . . ?
C6 Fe1 C7 C8 -119.0(3) . . . . ?
C1 Fe1 C7 C8 72.8(2) . . . . ?
C2 Fe1 C7 C8 46.4(6) . . . . ?
C4 Fe1 C7 C8 154.77(19) . . . . ?
C9 Fe1 C7 C8 -37.41(17) . . . . ?
C5 Fe1 C7 C8 112.48(19) . . . . ?
C10 Fe1 C7 C8 -81.26(19) . . . . ?
C3 Fe1 C7 C6 -53.3(3) . . . . ?
C8 Fe1 C7 C6 119.0(3) . . . . ?
C1 Fe1 C7 C6 -168.20(17) . . . . ?
C2 Fe1 C7 C6 165.4(5) . . . . ?
C4 Fe1 C7 C6 -86.2(2) . . . . ?
C9 Fe1 C7 C6 81.62(19) . . . . ?
C5 Fe1 C7 C6 -128.49(18) . . . . ?
C10 Fe1 C7 C6 37.76(17) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
Fe1 C7 C8 C9 59.7(2) . . . . ?
C6 C7 C8 Fe1 -59.6(2) . . . . ?
C3 Fe1 C8 C7 163.0(5) . . . . ?
C6 Fe1 C8 C7 38.03(17) . . . . ?
C1 Fe1 C8 C7 -127.09(19) . . . . ?
C2 Fe1 C8 C7 -166.82(18) . . . . ?
C4 Fe1 C8 C7 -50.3(3) . . . . ?
C9 Fe1 C8 C7 119.4(3) . . . . ?
C5 Fe1 C8 C7 -84.4(2) . . . . ?
C10 Fe1 C8 C7 82.10(19) . . . . ?
C7 Fe1 C8 C9 -119.4(3) . . . . ?
C3 Fe1 C8 C9 43.6(6) . . . . ?
C6 Fe1 C8 C9 -81.35(19) . . . . ?
C1 Fe1 C8 C9 113.53(19) . . . . ?
C2 Fe1 C8 C9 73.8(2) . . . . ?
C4 Fe1 C8 C9 -169.7(2) . . . . ?
C5 Fe1 C8 C9 156.18(17) . . . . ?
C10 Fe1 C8 C9 -37.28(17) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
Fe1 C8 C9 C10 59.6(2) . . . . ?
C7 C8 C9 Fe1 -59.4(2) . . . . ?
C7 Fe1 C9 C8 37.47(18) . . . . ?
C3 Fe1 C9 C8 -168.64(19) . . . . ?
C6 Fe1 C9 C8 81.7(2) . . . . ?
C1 Fe1 C9 C8 -84.3(2) . . . . ?
C2 Fe1 C9 C8 -127.6(2) . . . . ?
C4 Fe1 C9 C8 155.5(5) . . . . ?
C5 Fe1 C9 C8 -48.2(3) . . . . ?
C10 Fe1 C9 C8 120.1(3) . . . . ?
C7 Fe1 C9 C10 -82.63(19) . . . . ?
C3 Fe1 C9 C10 71.3(2) . . . . ?
C6 Fe1 C9 C10 -38.38(17) . . . . ?
C8 Fe1 C9 C10 -120.1(3) . . . . ?
C1 Fe1 C9 C10 155.65(18) . . . . ?
C2 Fe1 C9 C10 112.35(19) . . . . ?
C4 Fe1 C9 C10 35.4(6) . . . . ?
C5 Fe1 C9 C10 -168.3(2) . . . . ?
C8 C9 C10 C6 -0.4(3) . . . . ?
Fe1 C9 C10 C6 58.79(18) . . . . ?
C8 C9 C10 C11 178.5(3) . . . . ?
Fe1 C9 C10 C11 -122.3(3) . . . . ?
C8 C9 C10 Fe1 -59.1(2) . . . . ?
C7 C6 C10 C9 0.4(3) . . . . ?
Fe1 C6 C10 C9 -59.03(19) . . . . ?
C7 C6 C10 C11 -178.4(3) . . . . ?
Fe1 C6 C10 C11 122.1(3) . . . . ?
C7 C6 C10 Fe1 59.5(2) . . . . ?
C7 Fe1 C10 C9 80.4(2) . . . . ?
C3 Fe1 C10 C9 -129.86(19) . . . . ?
C6 Fe1 C10 C9 118.2(3) . . . . ?
C8 Fe1 C10 C9 36.94(18) . . . . ?
C1 Fe1 C10 C9 -51.1(3) . . . . ?
C2 Fe1 C10 C9 -86.8(2) . . . . ?
C4 Fe1 C10 C9 -170.90(19) . . . . ?
C5 Fe1 C10 C9 155.4(5) . . . . ?
C7 Fe1 C10 C6 -37.82(19) . . . . ?
C3 Fe1 C10 C6 112.0(2) . . . . ?
C8 Fe1 C10 C6 -81.2(2) . . . . ?
C1 Fe1 C10 C6 -169.3(3) . . . . ?
C2 Fe1 C10 C6 155.01(19) . . . . ?
C4 Fe1 C10 C6 70.9(2) . . . . ?
C9 Fe1 C10 C6 -118.2(3) . . . . ?
C5 Fe1 C10 C6 37.2(6) . . . . ?
C7 Fe1 C10 C11 -160.1(3) . . . . ?
C3 Fe1 C10 C11 -10.3(3) . . . . ?
C6 Fe1 C10 C11 -122.2(3) . . . . ?
C8 Fe1 C10 C11 156.5(3) . . . . ?
C1 Fe1 C10 C11 68.5(4) . . . . ?
C2 Fe1 C10 C11 32.8(3) . . . . ?
C4 Fe1 C10 C11 -51.3(3) . . . . ?
C9 Fe1 C10 C11 119.6(3) . . . . ?
C5 Fe1 C10 C11 -85.0(6) . . . . ?
C9 C10 C11 C12 175.5(3) . . . . ?
C6 C10 C11 C12 -5.9(4) . . . . ?
Fe1 C10 C11 C12 85.4(3) . . . . ?
C9 C10 C11 C16 -7.6(4) . . . . ?
C6 C10 C11 C16 171.0(3) . . . . ?
Fe1 C10 C11 C16 -97.7(3) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
C10 C11 C12 C13 177.0(3) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C12 C13 C14 N1 178.1(3) . . . . ?
C17 N1 C14 C15 -152.9(3) . . . . ?
C17 N1 C14 C13 29.4(4) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
N1 C14 C15 C16 -178.8(3) . . . . ?
C14 C15 C16 C11 1.1(4) . . . . ?
C12 C11 C16 C15 -0.6(4) . . . . ?
C10 C11 C16 C15 -177.7(3) . . . . ?
C14 N1 C17 O1 0.5(5) . . . . ?
C14 N1 C17 C18 -179.2(3) . . . . ?
O1 C17 C18 C19 29.0(4) . . . . ?
N1 C17 C18 C19 -151.3(3) . . . . ?
O1 C17 C18 C23 -149.0(3) . . . . ?
N1 C17 C18 C23 30.7(4) . . . . ?
C23 C18 C19 C20 -2.6(4) . . . . ?
C17 C18 C19 C20 179.3(3) . . . . ?
C18 C19 C20 C21 2.1(5) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C20 C21 C22 C23 -2.4(5) . . . . ?
C20 C21 C22 C24 175.6(3) . . . . ?
C21 C22 C23 C18 1.9(4) . . . . ?
C24 C22 C23 C18 -176.1(3) . . . . ?
C19 C18 C23 C22 0.6(4) . . . . ?
C17 C18 C23 C22 178.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.053
