# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 978009'
_audit_update_record             
;
2013-12-19 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 N3 O2 S'
_chemical_formula_weight         285.33

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   4.2311(7)
_cell_length_b                   8.0019(16)
_cell_length_c                   20.415(3)
_cell_angle_alpha                90.899(14)
_cell_angle_beta                 92.671(13)
_cell_angle_gamma                101.555(15)
_cell_volume                     676.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    750
_cell_measurement_theta_min      3.3126
_cell_measurement_theta_max      28.8763

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             280
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Agilent Technologies Lts.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5013
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         28.94
_reflns_number_total             3051
_reflns_number_gt                1550
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis Pro, Agilent Technologies'
_computing_cell_refinement       'CrysAlis Pro, Agilent Technologies'
_computing_data_reduction        'CrysAlis Pro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0281P)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_number_reflns         3051
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.73738(19) 0.49486(11) 0.28370(4) 0.0601(3) Uani 1 1 d . . .
O1 O 0.9371(4) 0.2216(3) 0.24015(8) 0.0574(6) Uani 1 1 d . . .
N1 N 1.0319(5) 0.4426(3) 0.17527(10) 0.0458(6) Uani 1 1 d . . .
N2 N 1.1684(6) 0.3353(3) 0.13476(11) 0.0611(7) Uani 1 1 d . . .
O2 O 0.5610(5) -0.1748(3) 0.45210(10) 0.0744(7) Uani 1 1 d . . .
C7 C 0.9015(6) 0.3823(4) 0.23349(12) 0.0455(7) Uani 1 1 d . . .
C8 C 0.8238(7) 0.1296(4) 0.29585(13) 0.0468(7) Uani 1 1 d . . .
C11 C 0.6348(7) -0.0779(4) 0.39793(14) 0.0509(8) Uani 1 1 d . . .
C1 C 1.0603(6) 0.6004(4) 0.14691(13) 0.0456(7) Uani 1 1 d . . .
C13 C 0.5804(7) -0.0085(4) 0.28541(14) 0.0540(8) Uani 1 1 d . . .
H13 H 0.4793 -0.0315 0.2439 0.065 Uiso 1 1 calc R . .
C10 C 0.8815(7) 0.0630(4) 0.40746(14) 0.0581(8) Uani 1 1 d . . .
H10 H 0.9817 0.0876 0.4490 0.070 Uiso 1 1 calc R . .
C12 C 0.4830(7) -0.1151(4) 0.33659(14) 0.0554(8) Uani 1 1 d . . .
H12 H 0.3176 -0.2105 0.3298 0.066 Uiso 1 1 calc R . .
C6 C 0.9770(6) 0.7540(4) 0.16464(14) 0.0539(8) Uani 1 1 d . . .
H6 H 0.8751 0.7672 0.2032 0.065 Uiso 1 1 calc R . .
C9 C 0.9812(7) 0.1677(4) 0.35653(14) 0.0560(8) Uani 1 1 d . . .
H9 H 1.1502 0.2615 0.3628 0.067 Uiso 1 1 calc R . .
C2 C 1.2130(7) 0.5835(4) 0.08918(13) 0.0527(8) Uani 1 1 d . . .
C3 C 1.2870(7) 0.7171(5) 0.04632(14) 0.0657(9) Uani 1 1 d . . .
H3 H 1.3870 0.7046 0.0074 0.079 Uiso 1 1 calc R . .
N3 N 1.2739(6) 0.4190(4) 0.08459(11) 0.0668(8) Uani 1 1 d . . .
C5 C 1.0538(7) 0.8846(4) 0.12194(16) 0.0661(9) Uani 1 1 d . . .
H5 H 1.0019 0.9892 0.1322 0.079 Uiso 1 1 calc R . .
C4 C 1.2054(8) 0.8681(5) 0.06409(16) 0.0695(9) Uani 1 1 d . . .
H4 H 1.2525 0.9611 0.0369 0.083 Uiso 1 1 calc R . .
C14 C 0.3167(8) -0.3244(5) 0.44504(17) 0.0858(11) Uani 1 1 d . . .
H14A H 0.2904 -0.3790 0.4865 0.129 Uiso 1 1 calc R . .
H14B H 0.3773 -0.4010 0.4135 0.129 Uiso 1 1 calc R . .
H14C H 0.1168 -0.2947 0.4303 0.129 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
S1 C7 1.622(3) . ?
O1 C7 1.332(3) . ?
O1 C8 1.414(3) . ?
N1 C1 1.383(3) . ?
N1 C7 1.386(3) . ?
N1 N2 1.405(3) . ?
N2 N3 1.281(3) . ?
O2 C11 1.372(3) . ?
O2 C14 1.417(4) . ?
C8 C13 1.358(4) . ?
C8 C9 1.379(4) . ?
C11 C10 1.379(4) . ?
C11 C12 1.381(4) . ?
C1 C2 1.388(3) . ?
C1 C6 1.392(4) . ?
C13 C12 1.384(4) . ?
C13 H13 0.9300 . ?
C10 C9 1.374(4) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C6 C5 1.370(4) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C2 C3 1.388(4) . ?
C2 N3 1.394(4) . ?
C3 C4 1.370(4) . ?
C3 H3 0.9300 . ?
C5 C4 1.387(4) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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 O1 C8 120.2(2) . . ?
C1 N1 C7 131.1(2) . . ?
C1 N1 N2 109.0(2) . . ?
C7 N1 N2 119.9(2) . . ?
N3 N2 N1 108.4(2) . . ?
C11 O2 C14 118.4(3) . . ?
O1 C7 N1 108.7(2) . . ?
O1 C7 S1 127.4(2) . . ?
N1 C7 S1 123.9(2) . . ?
C13 C8 C9 121.8(3) . . ?
C13 C8 O1 117.1(3) . . ?
C9 C8 O1 120.7(3) . . ?
O2 C11 C10 115.7(3) . . ?
O2 C11 C12 124.3(3) . . ?
C10 C11 C12 120.0(3) . . ?
N1 C1 C2 104.3(2) . . ?
N1 C1 C6 134.6(3) . . ?
C2 C1 C6 121.0(3) . . ?
C8 C13 C12 120.0(3) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C5 C6 C1 116.1(3) . . ?
C5 C6 H6 121.9 . . ?
C1 C6 H6 121.9 . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 N3 129.2(3) . . ?
C1 C2 N3 108.8(3) . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
N2 N3 C2 109.4(2) . . ?
C6 C5 C4 123.0(3) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.852
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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 978010'
_audit_update_record             
;
2013-12-19 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H17 Fe N3'
_chemical_formula_weight         331.20

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'
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 1 21/n 1'

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                   6.6888(7)
_cell_length_b                   28.847(2)
_cell_length_c                   8.3300(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.396(11)
_cell_angle_gamma                90.00
_cell_volume                     1556.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1244
_cell_measurement_theta_min      3.2162
_cell_measurement_theta_max      29.0666

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Agilent Technologies Lts.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'XCalibur Eos, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6934
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         29.13
_reflns_number_total             3558
_reflns_number_gt                2076
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis Pro, Agilent Technologies'
_computing_cell_refinement       'CrysAlis Pro, Agilent Technologies'
_computing_data_reduction        'CrysAlis Pro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0438P)²+0.2605P] 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         3558
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1545
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 0.47097(10) 0.15810(2) 0.07748(8) 0.0569(3) Uani 1 1 d . . .
N1 N 0.9370(4) 0.11386(13) 0.5230(4) 0.0512(9) Uani 1 1 d . . .
N2 N 1.1390(5) 0.12028(15) 0.5268(5) 0.0714(12) Uani 1 1 d . . .
N3 N 1.2448(5) 0.08561(16) 0.6038(5) 0.0714(12) Uani 1 1 d . . .
C2 C 0.7432(7) 0.04909(16) 0.6268(6) 0.0541(11) Uani 1 1 d . . .
C1 C 0.9125(5) 0.07311(15) 0.5977(5) 0.0445(10) Uani 1 1 d . . .
C5 C 1.1485(8) 0.01293(19) 0.7340(6) 0.0652(14) Uani 1 1 d . . .
C6 C 1.1128(6) 0.05508(17) 0.6514(5) 0.0543(11) Uani 1 1 d . . .
C8 C 0.6553(8) 0.16586(19) 0.5450(6) 0.0613(12) Uani 1 1 d . . .
C3 C 0.7824(8) 0.00825(18) 0.7086(6) 0.0654(13) Uani 1 1 d . . .
C7 C 0.7850(7) 0.14785(16) 0.4330(6) 0.0560(11) Uani 1 1 d . . .
C4 C 0.9851(9) -0.00971(19) 0.7630(6) 0.0711(14) Uani 1 1 d . . .
C9 C 0.6658(6) 0.12653(14) 0.2742(5) 0.0495(10) Uani 1 1 d . . .
C10 C 0.4670(8) 0.10576(16) 0.2415(6) 0.0598(12) Uani 1 1 d . . .
C13 C 0.7369(9) 0.1216(2) 0.1265(7) 0.0700(15) Uani 1 1 d . . .
C11 C 0.4194(10) 0.08865(18) 0.0754(7) 0.0764(16) Uani 1 1 d . . .
C12 C 0.5833(10) 0.0979(2) 0.0080(7) 0.0784(17) Uani 1 1 d . . .
C18 C 0.4480(12) 0.22617(18) 0.1295(9) 0.093(2) Uani 1 1 d . . .
H18 H 0.5207 0.2410 0.2255 0.112 Uiso 1 1 calc R . .
C15 C 0.3575(12) 0.1961(2) -0.1290(8) 0.0929(19) Uani 1 1 d . . .
H15 H 0.3599 0.1876 -0.2362 0.111 Uiso 1 1 calc R . .
C17 C 0.2568(11) 0.2052(2) 0.1042(9) 0.0848(18) Uani 1 1 d . . .
C14 C 0.5114(12) 0.2207(2) -0.0197(12) 0.107(3) Uani 1 1 d . . .
C16 C 0.1998(10) 0.1864(2) -0.0536(8) 0.0867(18) Uani 1 1 d . . .
H8A H 0.557(6) 0.1413(15) 0.575(5) 0.061(13) Uiso 1 1 d . . .
H8B H 0.751(6) 0.1803(15) 0.650(6) 0.069(13) Uiso 1 1 d . . .
H8C H 0.555(7) 0.1931(19) 0.485(7) 0.111(19) Uiso 1 1 d . . .
H7 H 0.865(5) 0.1769(13) 0.415(4) 0.045(10) Uiso 1 1 d . . .
H2 H 0.614(6) 0.0607(14) 0.589(5) 0.062(13) Uiso 1 1 d . . .
H4 H 0.999(5) -0.0382(13) 0.817(5) 0.047(11) Uiso 1 1 d . . .
H3 H 0.668(6) -0.0104(14) 0.721(5) 0.065(13) Uiso 1 1 d . . .
5H H 1.273(7) 0.0010(17) 0.768(6) 0.086(16) Uiso 1 1 d . . .
H13 H 0.849(5) 0.1327(13) 0.131(5) 0.041(13) Uiso 1 1 d . . .
H10 H 0.377(6) 0.1032(15) 0.314(5) 0.072(15) Uiso 1 1 d . . .
H11 H 0.281(9) 0.073(2) 0.018(8) 0.15(3) Uiso 1 1 d . . .
H17 H 0.187(9) 0.201(2) 0.185(8) 0.13(3) Uiso 1 1 d . . .
H16 H 0.068(10) 0.165(2) -0.099(9) 0.18(3) Uiso 1 1 d . . .
H14 H 0.633(7) 0.2291(16) -0.012(6) 0.071(18) Uiso 1 1 d . . .
H12 H 0.594(8) 0.093(2) -0.098(8) 0.12(2) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C13 2.019(5) . ?
Fe1 C15 2.022(5) . ?
Fe1 C14 2.024(6) . ?
Fe1 C18 2.025(5) . ?
Fe1 C17 2.026(6) . ?
Fe1 C11 2.032(5) . ?
Fe1 C12 2.032(5) . ?
Fe1 C9 2.038(4) . ?
Fe1 C16 2.040(6) . ?
Fe1 C10 2.041(5) . ?
N1 N2 1.356(4) . ?
N1 C1 1.359(5) . ?
N1 C7 1.476(5) . ?
N2 N3 1.299(5) . ?
N3 C6 1.374(6) . ?
C2 C3 1.354(6) . ?
C2 C1 1.400(6) . ?
C2 H2 0.91(4) . ?
C1 C6 1.402(5) . ?
C5 C4 1.346(7) . ?
C5 C6 1.388(6) . ?
C5 5H 0.88(5) . ?
C8 C7 1.515(6) . ?
C8 H8A 1.04(4) . ?
C8 H8B 1.04(4) . ?
C8 H8C 1.07(5) . ?
C3 C4 1.416(7) . ?
C3 H3 0.96(4) . ?
C7 C9 1.496(6) . ?
C7 H7 1.03(4) . ?
C4 H4 0.93(4) . ?
C9 C10 1.422(6) . ?
C9 C13 1.432(6) . ?
C10 C11 1.428(7) . ?
C10 H10 0.96(4) . ?
C13 C12 1.412(8) . ?
C13 H13 0.81(3) . ?
C11 C12 1.377(8) . ?
C11 H11 1.03(6) . ?
C12 H12 0.91(6) . ?
C18 C17 1.383(8) . ?
C18 C14 1.418(9) . ?
C18 H18 0.9300 . ?
C15 C16 1.384(8) . ?
C15 C14 1.387(9) . ?
C15 H15 0.9300 . ?
C17 C16 1.384(8) . ?
C17 H17 0.92(6) . ?
C14 H14 0.84(4) . ?
C16 H16 1.06(7) . ?

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
C13 Fe1 C15 125.5(2) . . ?
C13 Fe1 C14 110.3(3) . . ?
C15 Fe1 C14 40.1(3) . . ?
C13 Fe1 C18 124.9(3) . . ?
C15 Fe1 C18 67.9(2) . . ?
C14 Fe1 C18 41.0(3) . . ?
C13 Fe1 C17 159.8(3) . . ?
C15 Fe1 C17 66.7(3) . . ?
C14 Fe1 C17 67.3(3) . . ?
C18 Fe1 C17 39.9(2) . . ?
C13 Fe1 C11 68.1(2) . . ?
C15 Fe1 C11 120.0(3) . . ?
C14 Fe1 C11 156.2(3) . . ?
C18 Fe1 C11 159.4(3) . . ?
C17 Fe1 C11 122.6(3) . . ?
C13 Fe1 C12 40.8(2) . . ?
C15 Fe1 C12 108.0(2) . . ?
C14 Fe1 C12 123.5(3) . . ?
C18 Fe1 C12 160.5(3) . . ?
C17 Fe1 C12 157.8(3) . . ?
C11 Fe1 C12 39.6(2) . . ?
C13 Fe1 C9 41.34(17) . . ?
C15 Fe1 C9 163.0(3) . . ?
C14 Fe1 C9 126.7(3) . . ?
C18 Fe1 C9 109.2(2) . . ?
C17 Fe1 C9 122.7(2) . . ?
C11 Fe1 C9 68.88(19) . . ?
C12 Fe1 C9 68.9(2) . . ?
C13 Fe1 C16 159.7(3) . . ?
C15 Fe1 C16 39.8(2) . . ?
C14 Fe1 C16 67.6(3) . . ?
C18 Fe1 C16 67.8(3) . . ?
C17 Fe1 C16 39.8(2) . . ?
C11 Fe1 C16 105.3(3) . . ?
C12 Fe1 C16 122.1(3) . . ?
C9 Fe1 C16 156.2(2) . . ?
C13 Fe1 C10 68.7(2) . . ?
C15 Fe1 C10 155.0(3) . . ?
C14 Fe1 C10 162.3(3) . . ?
C18 Fe1 C10 124.0(3) . . ?
C17 Fe1 C10 107.2(3) . . ?
C11 Fe1 C10 41.06(19) . . ?
C12 Fe1 C10 68.0(2) . . ?
C9 Fe1 C10 40.80(16) . . ?
C16 Fe1 C10 119.8(3) . . ?
N2 N1 C1 109.9(3) . . ?
N2 N1 C7 118.5(4) . . ?
C1 N1 C7 131.4(3) . . ?
N3 N2 N1 108.9(4) . . ?
N2 N3 C6 109.0(4) . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 H2 123(3) . . ?
C1 C2 H2 120(3) . . ?
N1 C1 C2 134.6(4) . . ?
N1 C1 C6 104.7(3) . . ?
C2 C1 C6 120.7(4) . . ?
C4 C5 C6 117.8(5) . . ?
C4 C5 5H 120(3) . . ?
C6 C5 5H 122(3) . . ?
N3 C6 C5 131.4(4) . . ?
N3 C6 C1 107.6(4) . . ?
C5 C6 C1 121.1(4) . . ?
C7 C8 H8A 114(2) . . ?
C7 C8 H8B 109(2) . . ?
H8A C8 H8B 112(3) . . ?
C7 C8 H8C 111(3) . . ?
H8A C8 H8C 105(3) . . ?
H8B C8 H8C 106(4) . . ?
C2 C3 C4 122.0(5) . . ?
C2 C3 H3 119(3) . . ?
C4 C3 H3 119(3) . . ?
N1 C7 C9 108.9(4) . . ?
N1 C7 C8 110.0(4) . . ?
C9 C7 C8 115.1(4) . . ?
N1 C7 H7 107.3(19) . . ?
C9 C7 H7 113(2) . . ?
C8 C7 H7 102(2) . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 122(2) . . ?
C3 C4 H4 117(2) . . ?
C10 C9 C13 106.7(4) . . ?
C10 C9 C7 127.6(4) . . ?
C13 C9 C7 125.6(4) . . ?
C10 C9 Fe1 69.7(2) . . ?
C13 C9 Fe1 68.6(3) . . ?
C7 C9 Fe1 128.4(3) . . ?
C9 C10 C11 107.7(5) . . ?
C9 C10 Fe1 69.5(3) . . ?
C11 C10 Fe1 69.2(3) . . ?
C9 C10 H10 128(3) . . ?
C11 C10 H10 124(3) . . ?
Fe1 C10 H10 126(3) . . ?
C12 C13 C9 108.0(5) . . ?
C12 C13 Fe1 70.1(3) . . ?
C9 C13 Fe1 70.0(3) . . ?
C12 C13 H13 137(3) . . ?
C9 C13 H13 115(3) . . ?
Fe1 C13 H13 124(3) . . ?
C12 C11 C10 108.6(5) . . ?
C12 C11 Fe1 70.2(3) . . ?
C10 C11 Fe1 69.8(3) . . ?
C12 C11 H11 128(4) . . ?
C10 C11 H11 124(4) . . ?
Fe1 C11 H11 124(4) . . ?
C11 C12 C13 108.9(5) . . ?
C11 C12 Fe1 70.2(3) . . ?
C13 C12 Fe1 69.1(3) . . ?
C11 C12 H12 129(4) . . ?
C13 C12 H12 122(4) . . ?
Fe1 C12 H12 122(4) . . ?
C17 C18 C14 106.5(6) . . ?
C17 C18 Fe1 70.1(3) . . ?
C14 C18 Fe1 69.5(4) . . ?
C17 C18 H18 126.7 . . ?
C14 C18 H18 126.7 . . ?
Fe1 C18 H18 125.3 . . ?
C16 C15 C14 109.3(7) . . ?
C16 C15 Fe1 70.8(3) . . ?
C14 C15 Fe1 70.0(4) . . ?
C16 C15 H15 125.4 . . ?
C14 C15 H15 125.4 . . ?
Fe1 C15 H15 125.4 . . ?
C18 C17 C16 110.0(6) . . ?
C18 C17 Fe1 70.0(3) . . ?
C16 C17 Fe1 70.7(4) . . ?
C18 C17 H17 124(4) . . ?
C16 C17 H17 125(4) . . ?
Fe1 C17 H17 120(4) . . ?
C15 C14 C18 107.3(6) . . ?
C15 C14 Fe1 69.9(3) . . ?
C18 C14 Fe1 69.5(4) . . ?
C15 C14 H14 138(4) . . ?
C18 C14 H14 113(4) . . ?
Fe1 C14 H14 117(3) . . ?
C15 C16 C17 106.9(6) . . ?
C15 C16 Fe1 69.4(3) . . ?
C17 C16 Fe1 69.5(3) . . ?
C15 C16 H16 128(4) . . ?
C17 C16 H16 125(4) . . ?
Fe1 C16 H16 120(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
C1 N1 N2 N3 -1.2(5) . . . . ?
C7 N1 N2 N3 -176.6(4) . . . . ?
N1 N2 N3 C6 0.6(5) . . . . ?
N2 N1 C1 C2 -178.9(4) . . . . ?
C7 N1 C1 C2 -4.2(8) . . . . ?
N2 N1 C1 C6 1.3(4) . . . . ?
C7 N1 C1 C6 175.9(4) . . . . ?
C3 C2 C1 N1 -179.7(5) . . . . ?
C3 C2 C1 C6 0.2(6) . . . . ?
N2 N3 C6 C5 179.0(5) . . . . ?
N2 N3 C6 C1 0.2(5) . . . . ?
C4 C5 C6 N3 -179.6(5) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
N1 C1 C6 N3 -0.9(4) . . . . ?
C2 C1 C6 N3 179.2(4) . . . . ?
N1 C1 C6 C5 -179.8(4) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
N2 N1 C7 C9 106.1(4) . . . . ?
C1 N1 C7 C9 -68.2(6) . . . . ?
N2 N1 C7 C8 -126.8(4) . . . . ?
C1 N1 C7 C8 58.9(6) . . . . ?
C6 C5 C4 C3 1.2(8) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
N1 C7 C9 C10 98.7(5) . . . . ?
C8 C7 C9 C10 -25.4(7) . . . . ?
N1 C7 C9 C13 -78.6(5) . . . . ?
C8 C7 C9 C13 157.3(5) . . . . ?
N1 C7 C9 Fe1 -168.4(3) . . . . ?
C8 C7 C9 Fe1 67.5(5) . . . . ?
C13 Fe1 C9 C10 -118.3(4) . . . . ?
C15 Fe1 C9 C10 -162.7(7) . . . . ?
C14 Fe1 C9 C10 162.8(4) . . . . ?
C18 Fe1 C9 C10 120.3(4) . . . . ?
C17 Fe1 C9 C10 78.1(4) . . . . ?
C11 Fe1 C9 C10 -37.9(3) . . . . ?
C12 Fe1 C9 C10 -80.4(3) . . . . ?
C16 Fe1 C9 C10 42.0(7) . . . . ?
C15 Fe1 C9 C13 -44.4(8) . . . . ?
C14 Fe1 C9 C13 -78.9(5) . . . . ?
C18 Fe1 C9 C13 -121.4(4) . . . . ?
C17 Fe1 C9 C13 -163.5(4) . . . . ?
C11 Fe1 C9 C13 80.5(4) . . . . ?
C12 Fe1 C9 C13 37.9(3) . . . . ?
C16 Fe1 C9 C13 160.4(6) . . . . ?
C10 Fe1 C9 C13 118.3(4) . . . . ?
C13 Fe1 C9 C7 119.2(5) . . . . ?
C15 Fe1 C9 C7 74.8(9) . . . . ?
C14 Fe1 C9 C7 40.3(6) . . . . ?
C18 Fe1 C9 C7 -2.2(5) . . . . ?
C17 Fe1 C9 C7 -44.4(5) . . . . ?
C11 Fe1 C9 C7 -160.3(5) . . . . ?
C12 Fe1 C9 C7 157.1(5) . . . . ?
C16 Fe1 C9 C7 -80.5(7) . . . . ?
C10 Fe1 C9 C7 -122.5(5) . . . . ?
C13 C9 C10 C11 -0.1(5) . . . . ?
C7 C9 C10 C11 -177.8(4) . . . . ?
Fe1 C9 C10 C11 58.8(3) . . . . ?
C13 C9 C10 Fe1 -58.9(3) . . . . ?
C7 C9 C10 Fe1 123.4(4) . . . . ?
C13 Fe1 C10 C9 38.6(3) . . . . ?
C15 Fe1 C10 C9 168.2(5) . . . . ?
C14 Fe1 C10 C9 -51.5(9) . . . . ?
C18 Fe1 C10 C9 -79.9(4) . . . . ?
C17 Fe1 C10 C9 -120.4(3) . . . . ?
C11 Fe1 C10 C9 119.4(5) . . . . ?
C12 Fe1 C10 C9 82.7(3) . . . . ?
C16 Fe1 C10 C9 -161.9(3) . . . . ?
C13 Fe1 C10 C11 -80.7(4) . . . . ?
C15 Fe1 C10 C11 48.8(7) . . . . ?
C14 Fe1 C10 C11 -170.8(8) . . . . ?
C18 Fe1 C10 C11 160.8(4) . . . . ?
C17 Fe1 C10 C11 120.2(4) . . . . ?
C12 Fe1 C10 C11 -36.7(3) . . . . ?
C9 Fe1 C10 C11 -119.4(5) . . . . ?
C16 Fe1 C10 C11 78.8(4) . . . . ?
C10 C9 C13 C12 -0.5(5) . . . . ?
C7 C9 C13 C12 177.3(4) . . . . ?
Fe1 C9 C13 C12 -60.1(4) . . . . ?
C10 C9 C13 Fe1 59.6(3) . . . . ?
C7 C9 C13 Fe1 -122.7(4) . . . . ?
C15 Fe1 C13 C12 -75.8(4) . . . . ?
C14 Fe1 C13 C12 -118.2(4) . . . . ?
C18 Fe1 C13 C12 -161.9(4) . . . . ?
C17 Fe1 C13 C12 162.4(7) . . . . ?
C11 Fe1 C13 C12 36.3(3) . . . . ?
C9 Fe1 C13 C12 118.8(5) . . . . ?
C16 Fe1 C13 C12 -38.2(9) . . . . ?
C10 Fe1 C13 C12 80.6(4) . . . . ?
C15 Fe1 C13 C9 165.5(3) . . . . ?
C14 Fe1 C13 C9 123.0(4) . . . . ?
C18 Fe1 C13 C9 79.3(4) . . . . ?
C17 Fe1 C13 C9 43.7(9) . . . . ?
C11 Fe1 C13 C9 -82.4(3) . . . . ?
C12 Fe1 C13 C9 -118.8(5) . . . . ?
C16 Fe1 C13 C9 -157.0(7) . . . . ?
C10 Fe1 C13 C9 -38.1(3) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
Fe1 C10 C11 C12 59.7(4) . . . . ?
C9 C10 C11 Fe1 -59.0(3) . . . . ?
C13 Fe1 C11 C12 -37.4(3) . . . . ?
C15 Fe1 C11 C12 81.9(4) . . . . ?
C14 Fe1 C11 C12 53.5(8) . . . . ?
C18 Fe1 C11 C12 -170.5(6) . . . . ?
C17 Fe1 C11 C12 161.9(4) . . . . ?
C9 Fe1 C11 C12 -82.0(4) . . . . ?
C16 Fe1 C11 C12 122.3(4) . . . . ?
C10 Fe1 C11 C12 -119.6(5) . . . . ?
C13 Fe1 C11 C10 82.2(3) . . . . ?
C15 Fe1 C11 C10 -158.4(3) . . . . ?
C14 Fe1 C11 C10 173.1(6) . . . . ?
C18 Fe1 C11 C10 -50.9(8) . . . . ?
C17 Fe1 C11 C10 -78.4(4) . . . . ?
C12 Fe1 C11 C10 119.6(5) . . . . ?
C9 Fe1 C11 C10 37.6(3) . . . . ?
C16 Fe1 C11 C10 -118.0(4) . . . . ?
C10 C11 C12 C13 -1.0(6) . . . . ?
Fe1 C11 C12 C13 58.4(4) . . . . ?
C10 C11 C12 Fe1 -59.4(4) . . . . ?
C9 C13 C12 C11 1.0(6) . . . . ?
Fe1 C13 C12 C11 -59.1(4) . . . . ?
C9 C13 C12 Fe1 60.0(3) . . . . ?
C13 Fe1 C12 C11 120.4(5) . . . . ?
C15 Fe1 C12 C11 -115.7(4) . . . . ?
C14 Fe1 C12 C11 -157.1(4) . . . . ?
C18 Fe1 C12 C11 170.0(6) . . . . ?
C17 Fe1 C12 C11 -43.6(8) . . . . ?
C9 Fe1 C12 C11 82.0(3) . . . . ?
C16 Fe1 C12 C11 -74.3(4) . . . . ?
C10 Fe1 C12 C11 38.0(3) . . . . ?
C15 Fe1 C12 C13 123.9(4) . . . . ?
C14 Fe1 C12 C13 82.5(4) . . . . ?
C18 Fe1 C12 C13 49.6(8) . . . . ?
C17 Fe1 C12 C13 -164.0(6) . . . . ?
C11 Fe1 C12 C13 -120.4(5) . . . . ?
C9 Fe1 C12 C13 -38.4(3) . . . . ?
C16 Fe1 C12 C13 165.3(4) . . . . ?
C10 Fe1 C12 C13 -82.4(3) . . . . ?
C13 Fe1 C18 C17 -161.7(4) . . . . ?
C15 Fe1 C18 C17 79.6(4) . . . . ?
C14 Fe1 C18 C17 117.3(6) . . . . ?
C11 Fe1 C18 C17 -37.5(8) . . . . ?
C12 Fe1 C18 C17 161.0(6) . . . . ?
C9 Fe1 C18 C17 -118.3(4) . . . . ?
C16 Fe1 C18 C17 36.4(4) . . . . ?
C10 Fe1 C18 C17 -75.4(5) . . . . ?
C13 Fe1 C18 C14 81.0(5) . . . . ?
C15 Fe1 C18 C14 -37.7(4) . . . . ?
C17 Fe1 C18 C14 -117.3(6) . . . . ?
C11 Fe1 C18 C14 -154.8(6) . . . . ?
C12 Fe1 C18 C14 43.7(9) . . . . ?
C9 Fe1 C18 C14 124.4(4) . . . . ?
C16 Fe1 C18 C14 -80.9(4) . . . . ?
C10 Fe1 C18 C14 167.3(4) . . . . ?
C13 Fe1 C15 C16 160.7(4) . . . . ?
C14 Fe1 C15 C16 -119.9(6) . . . . ?
C18 Fe1 C15 C16 -81.3(4) . . . . ?
C17 Fe1 C15 C16 -37.9(4) . . . . ?
C11 Fe1 C15 C16 77.4(5) . . . . ?
C12 Fe1 C15 C16 119.0(4) . . . . ?
C9 Fe1 C15 C16 -164.7(6) . . . . ?
C10 Fe1 C15 C16 42.6(8) . . . . ?
C13 Fe1 C15 C14 -79.4(5) . . . . ?
C18 Fe1 C15 C14 38.6(4) . . . . ?
C17 Fe1 C15 C14 82.0(5) . . . . ?
C11 Fe1 C15 C14 -162.7(5) . . . . ?
C12 Fe1 C15 C14 -121.1(5) . . . . ?
C9 Fe1 C15 C14 -44.8(9) . . . . ?
C16 Fe1 C15 C14 119.9(6) . . . . ?
C10 Fe1 C15 C14 162.5(6) . . . . ?
C14 C18 C17 C16 0.7(7) . . . . ?
Fe1 C18 C17 C16 -59.5(4) . . . . ?
C14 C18 C17 Fe1 60.2(4) . . . . ?
C13 Fe1 C17 C18 48.1(9) . . . . ?
C15 Fe1 C17 C18 -82.9(4) . . . . ?
C14 Fe1 C17 C18 -39.2(4) . . . . ?
C11 Fe1 C17 C18 165.3(4) . . . . ?
C12 Fe1 C17 C18 -163.3(6) . . . . ?
C9 Fe1 C17 C18 80.9(4) . . . . ?
C16 Fe1 C17 C18 -120.9(6) . . . . ?
C10 Fe1 C17 C18 122.9(4) . . . . ?
C13 Fe1 C17 C16 169.0(6) . . . . ?
C15 Fe1 C17 C16 37.9(4) . . . . ?
C14 Fe1 C17 C16 81.7(5) . . . . ?
C18 Fe1 C17 C16 120.9(6) . . . . ?
C11 Fe1 C17 C16 -73.8(5) . . . . ?
C12 Fe1 C17 C16 -42.4(9) . . . . ?
C9 Fe1 C17 C16 -158.2(4) . . . . ?
C10 Fe1 C17 C16 -116.2(4) . . . . ?
C16 C15 C14 C18 0.4(7) . . . . ?
Fe1 C15 C14 C18 -59.7(4) . . . . ?
C16 C15 C14 Fe1 60.1(4) . . . . ?
C17 C18 C14 C15 -0.7(7) . . . . ?
Fe1 C18 C14 C15 59.9(4) . . . . ?
C17 C18 C14 Fe1 -60.6(4) . . . . ?
C13 Fe1 C14 C15 121.4(4) . . . . ?
C18 Fe1 C14 C15 -118.4(6) . . . . ?
C17 Fe1 C14 C15 -80.2(4) . . . . ?
C11 Fe1 C14 C15 39.8(9) . . . . ?
C12 Fe1 C14 C15 77.7(5) . . . . ?
C9 Fe1 C14 C15 165.1(4) . . . . ?
C16 Fe1 C14 C15 -36.9(4) . . . . ?
C10 Fe1 C14 C15 -155.2(7) . . . . ?
C13 Fe1 C14 C18 -120.2(4) . . . . ?
C15 Fe1 C14 C18 118.4(6) . . . . ?
C17 Fe1 C14 C18 38.2(4) . . . . ?
C11 Fe1 C14 C18 158.1(6) . . . . ?
C12 Fe1 C14 C18 -163.9(4) . . . . ?
C9 Fe1 C14 C18 -76.5(5) . . . . ?
C16 Fe1 C14 C18 81.4(4) . . . . ?
C10 Fe1 C14 C18 -36.9(10) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
Fe1 C15 C16 C17 59.7(4) . . . . ?
C14 C15 C16 Fe1 -59.6(4) . . . . ?
C18 C17 C16 C15 -0.4(7) . . . . ?
Fe1 C17 C16 C15 -59.6(4) . . . . ?
C18 C17 C16 Fe1 59.1(4) . . . . ?
C13 Fe1 C16 C15 -50.8(9) . . . . ?
C14 Fe1 C16 C15 37.2(4) . . . . ?
C18 Fe1 C16 C15 81.7(4) . . . . ?
C17 Fe1 C16 C15 118.2(6) . . . . ?
C11 Fe1 C16 C15 -118.8(4) . . . . ?
C12 Fe1 C16 C15 -79.4(5) . . . . ?
C9 Fe1 C16 C15 169.0(5) . . . . ?
C10 Fe1 C16 C15 -160.7(4) . . . . ?
C13 Fe1 C16 C17 -169.0(7) . . . . ?
C15 Fe1 C16 C17 -118.2(6) . . . . ?
C14 Fe1 C16 C17 -81.0(5) . . . . ?
C18 Fe1 C16 C17 -36.5(4) . . . . ?
C11 Fe1 C16 C17 123.0(5) . . . . ?
C12 Fe1 C16 C17 162.4(4) . . . . ?
C9 Fe1 C16 C17 50.8(8) . . . . ?
C10 Fe1 C16 C17 81.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.848
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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 978011'
_audit_update_record             
;
2013-12-19 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H17 Fe N3'
_chemical_formula_weight         331.20

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'
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 1 21 1'

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

_cell_length_a                   6.1853(6)
_cell_length_b                   30.023(3)
_cell_length_c                   8.4797(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.478(10)
_cell_angle_gamma                90.00
_cell_volume                     1524.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1127
_cell_measurement_theta_min      3.3893
_cell_measurement_theta_max      29.0351

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Agilent Technologies Lts.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'XCalibur Eos, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6476
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         29.08
_reflns_number_total             4835
_reflns_number_gt                3163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis Pro, Agilent Technologies'
_computing_cell_refinement       'CrysAlis Pro, Agilent Technologies'
_computing_data_reduction        'CrysAlis Pro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0284P)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   0.43(4)
_refine_ls_number_reflns         4835
_refine_ls_number_parameters     433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.883
_refine_ls_shift/su_mean         0.038

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
Fe2 Fe 0.1569(2) 0.75295(4) 0.79354(15) 0.0470(4) Uani 1 1 d . . .
Fe1 Fe 0.6435(2) 0.57043(4) 0.30561(15) 0.0468(4) Uani 1 1 d . . .
N4 N 0.7959(13) 0.8109(4) 1.2439(10) 0.054(3) Uani 1 1 d . . .
N5 N 0.5972(12) 0.7990(4) 1.2627(9) 0.046(2) Uani 1 1 d . . .
N2 N 1.0805(13) 0.5246(3) 0.7714(9) 0.046(2) Uani 1 1 d . . .
N6 N 0.5067(12) 0.8236(3) 1.3558(9) 0.045(2) Uani 1 1 d . . .
N3 N 0.9892(13) 0.4996(4) 0.8685(9) 0.050(2) Uani 1 1 d . . .
C3 C 1.5014(19) 0.4115(4) 0.9823(13) 0.053(3) Uani 1 1 d . . .
H3 H 1.6209 0.3917 1.0057 0.064 Uiso 1 1 calc R . .
C12 C 0.591(2) 0.5041(5) 0.3062(13) 0.062(3) Uani 1 1 d . . .
H12 H 0.4631 0.4897 0.2482 0.074 Uiso 1 1 calc R . .
C24 C 0.6617(16) 0.8555(4) 1.4080(11) 0.046(3) Uani 1 1 d . . .
C19 C 0.8376(14) 0.8487(4) 1.3380(10) 0.043(3) Uani 1 1 d . . .
C5 C 1.1434(15) 0.4334(5) 1.0231(11) 0.053(3) Uani 1 1 d . . .
H5 H 1.0259 0.4296 1.0721 0.064 Uiso 1 1 calc R . .
N1 N 1.2815(13) 0.5113(3) 0.7540(10) 0.045(2) Uani 1 1 d . . .
C4 C 1.3205(17) 0.4037(5) 1.0511(13) 0.066(4) Uani 1 1 d . . .
H4 H 1.3195 0.3786 1.1153 0.079 Uiso 1 1 calc R . .
C2 C 1.5098(16) 0.4476(4) 0.8805(12) 0.055(3) Uani 1 1 d . . .
H2 H 1.6295 0.4524 0.8346 0.066 Uiso 1 1 calc R . .
C1 C 1.3301(16) 0.4752(4) 0.8531(11) 0.044(3) Uani 1 1 d . . .
C6 C 1.1475(16) 0.4679(4) 0.9225(10) 0.041(3) Uani 1 1 d . . .
C21 C 1.0171(18) 0.9144(5) 1.4638(14) 0.059(3) Uani 1 1 d . . .
H21 H 1.1331 0.9350 1.4822 0.070 Uiso 1 1 calc R . .
C7 C 0.9601(13) 0.5621(4) 0.6711(10) 0.041(2) Uani 1 1 d . . .
C9 C 0.8420(14) 0.5408(4) 0.5090(10) 0.037(2) Uani 1 1 d . . .
C23 C 0.6637(16) 0.8946(4) 1.5129(10) 0.050(3) Uani 1 1 d . . .
H23 H 0.5459 0.9004 1.5599 0.060 Uiso 1 1 calc R . .
C25 C 0.4692(16) 0.7635(5) 1.1532(11) 0.054(3) Uani 1 1 d . . .
C10 C 0.9284(15) 0.5368(4) 0.3696(11) 0.048(3) Uani 1 1 d . . .
H10 H 1.0648 0.5481 0.3605 0.058 Uiso 1 1 calc R . .
C31 C 0.1397(15) 0.8032(4) 0.9488(12) 0.043(2) Uani 1 1 d . . .
C20 C 1.0245(17) 0.8794(5) 1.3685(13) 0.055(3) Uani 1 1 d . . .
H20 H 1.1451 0.8748 1.3234 0.066 Uiso 1 1 calc R . .
C27 C 0.3531(16) 0.7833(4) 0.9925(10) 0.043(3) Uani 1 1 d . . .
C22 C 0.8386(17) 0.9213(4) 1.5379(12) 0.048(3) Uani 1 1 d . . .
H22 H 0.8447 0.9456 1.6069 0.057 Uiso 1 1 calc R . .
C35 C -0.066(2) 0.7058(5) 0.8100(16) 0.085(5) Uani 1 1 d . . .
H35 H -0.1456 0.7060 0.8899 0.102 Uiso 1 1 calc R . .
C15 C 0.515(2) 0.6008(5) 0.0912(13) 0.070(4) Uani 1 1 d . . .
C11 C 0.776(2) 0.5132(4) 0.2470(13) 0.057(3) Uani 1 1 d . . .
H11 H 0.7956 0.5052 0.1455 0.068 Uiso 1 1 calc R . .
C8 C 0.7965(15) 0.5851(3) 0.7561(10) 0.053(3) Uani 1 1 d . . .
H8A H 0.8782 0.5973 0.8584 0.080 Uiso 1 1 calc R . .
H8B H 0.6901 0.5637 0.7747 0.080 Uiso 1 1 calc R . .
H8C H 0.7194 0.6087 0.6880 0.080 Uiso 1 1 calc R . .
C13 C 0.6257(15) 0.5199(4) 0.4661(10) 0.046(3) Uani 1 1 d . . .
H13 H 0.5270 0.5173 0.5322 0.055 Uiso 1 1 calc R . .
C28 C 0.4513(16) 0.7892(4) 0.8615(13) 0.049(3) Uani 1 1 d . . .
C18 C 0.638(2) 0.6377(6) 0.340(2) 0.088(5) Uani 1 1 d . . .
H18 H 0.7276 0.6531 0.4275 0.105 Uiso 1 1 calc R . .
C26 C 0.3209(19) 0.7427(5) 1.2444(13) 0.103(5) Uani 1 1 d . . .
H26A H 0.4097 0.7293 1.3421 0.155 Uiso 1 1 calc R . .
H26B H 0.2313 0.7202 1.1781 0.155 Uiso 1 1 calc R . .
H26C H 0.2256 0.7650 1.2723 0.155 Uiso 1 1 calc R . .
C32 C 0.211(2) 0.6951(5) 0.689(3) 0.107(7) Uani 1 1 d . . .
H32 H 0.3480 0.6873 0.6709 0.128 Uiso 1 1 calc R . .
C34 C -0.1352(19) 0.7237(6) 0.6647(16) 0.076(4) Uani 1 1 d . . .
H34 H -0.2715 0.7378 0.6236 0.091 Uiso 1 1 calc R . .
C14 C 0.695(3) 0.6263(6) 0.184(2) 0.089(6) Uani 1 1 d . . .
C36 C 0.141(3) 0.6868(6) 0.826(2) 0.084(5) Uani 1 1 d . . .
H36 H 0.2202 0.6708 0.9163 0.101 Uiso 1 1 calc R . .
C17 C 0.425(2) 0.6205(5) 0.3289(14) 0.064(4) Uani 1 1 d . . .
H17 H 0.3435 0.6231 0.4069 0.077 Uiso 1 1 calc R . .
C30 C 0.106(2) 0.8213(4) 0.7901(13) 0.058(3) Uani 1 1 d . . .
C29 C 0.297(2) 0.8105(5) 0.7344(13) 0.062(3) Uani 1 1 d . . .
C16 C 0.355(2) 0.5983(5) 0.1752(16) 0.069(4) Uani 1 1 d . . .
C33 C 0.036(2) 0.7176(6) 0.5811(16) 0.086(5) Uani 1 1 d . . .
H33 H 0.0330 0.7267 0.4757 0.103 Uiso 1 1 calc R . .
H25 H 0.592(8) 0.733(2) 1.157(6) 0.000(14) Uiso 1 1 d . . .
H7 H 1.123(10) 0.585(2) 0.646(7) 0.03(2) Uiso 1 1 d . . .
H29 H 0.323(9) 0.816(2) 0.624(8) 0.06(2) Uiso 1 1 d . . .
H30 H -0.026(9) 0.838(2) 0.717(7) 0.041(18) Uiso 1 1 d . . .
H31 H 0.054(7) 0.800(2) 1.011(6) 0.012(15) Uiso 1 1 d . . .
H28 H 0.569(8) 0.780(2) 0.856(6) 0.019(17) Uiso 1 1 d . . .
H16 H 0.235(9) 0.577(2) 0.140(7) 0.039(18) Uiso 1 1 d . . .
H14 H 0.805(10) 0.629(3) 0.165(9) 0.04(2) Uiso 1 1 d . . .
H15 H 0.517(13) 0.581(3) 0.008(10) 0.08(3) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 C35 2.007(14) . ?
Fe2 C36 2.012(17) . ?
Fe2 C32 2.015(14) . ?
Fe2 C31 2.023(10) . ?
Fe2 C27 2.031(9) . ?
Fe2 C29 2.050(13) . ?
Fe2 C34 2.060(11) . ?
Fe2 C33 2.064(12) . ?
Fe2 C28 2.075(10) . ?
Fe2 C30 2.076(13) . ?
Fe1 C10 1.985(10) . ?
Fe1 C15 2.012(12) . ?
Fe1 C11 2.019(12) . ?
Fe1 C12 2.016(15) . ?
Fe1 C16 2.029(13) . ?
Fe1 C14 2.037(16) . ?
Fe1 C18 2.040(17) . ?
Fe1 C9 2.053(9) . ?
Fe1 C13 2.059(11) . ?
Fe1 C17 2.064(11) . ?
N4 N5 1.327(10) . ?
N4 C19 1.373(14) . ?
N5 N6 1.304(11) . ?
N5 C25 1.503(14) . ?
N2 N3 1.340(11) . ?
N2 N1 1.349(10) . ?
N2 C7 1.493(13) . ?
N6 C24 1.349(13) . ?
N3 C6 1.359(14) . ?
C3 C2 1.395(16) . ?
C3 C4 1.405(17) . ?
C3 H3 0.9300 . ?
C12 C11 1.384(15) . ?
C12 C13 1.401(13) . ?
C12 H12 0.9300 . ?
C24 C19 1.379(12) . ?
C24 C23 1.472(15) . ?
C19 C20 1.450(15) . ?
C5 C6 1.347(16) . ?
C5 C4 1.387(16) . ?
C5 H5 0.9300 . ?
N1 C1 1.360(14) . ?
C4 H4 0.9300 . ?
C2 C1 1.359(16) . ?
C2 H2 0.9300 . ?
C1 C6 1.415(12) . ?
C21 C20 1.335(17) . ?
C21 C22 1.415(15) . ?
C21 H21 0.9300 . ?
C7 C9 1.527(12) . ?
C7 C8 1.545(12) . ?
C7 H7 1.28(6) . ?
C9 C10 1.419(11) . ?
C9 C13 1.439(14) . ?
C23 C22 1.320(15) . ?
C23 H23 0.9300 . ?
C25 C26 1.478(14) . ?
C25 C27 1.496(13) . ?
C25 H25 1.19(6) . ?
C10 C11 1.408(14) . ?
C10 H10 0.9300 . ?
C31 C27 1.411(13) . ?
C31 C30 1.418(14) . ?
C31 H31 0.84(5) . ?
C20 H20 0.9300 . ?
C27 C28 1.404(12) . ?
C22 H22 0.9300 . ?
C35 C34 1.312(18) . ?
C35 C36 1.38(2) . ?
C35 H35 0.9300 . ?
C15 C16 1.359(17) . ?
C15 C14 1.41(2) . ?
C15 H15 0.93(8) . ?
C11 H11 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C13 H13 0.9300 . ?
C28 C29 1.401(16) . ?
C28 H28 0.79(5) . ?
C18 C17 1.398(19) . ?
C18 C14 1.49(2) . ?
C18 H18 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C32 C36 1.36(2) . ?
C32 C33 1.40(2) . ?
C32 H32 0.9300 . ?
C34 C33 1.428(17) . ?
C34 H34 0.9300 . ?
C14 H14 0.75(6) . ?
C36 H36 0.9300 . ?
C17 C16 1.431(17) . ?
C17 H17 0.9300 . ?
C30 C29 1.415(16) . ?
C30 H30 1.03(5) . ?
C29 H29 1.00(6) . ?
C16 H16 0.97(6) . ?
C33 H33 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
C35 Fe2 C36 40.2(6) . . ?
C35 Fe2 C32 67.3(6) . . ?
C36 Fe2 C32 39.5(6) . . ?
C35 Fe2 C31 109.4(5) . . ?
C36 Fe2 C31 129.4(6) . . ?
C32 Fe2 C31 166.0(8) . . ?
C35 Fe2 C27 122.5(5) . . ?
C36 Fe2 C27 111.6(6) . . ?
C32 Fe2 C27 128.4(6) . . ?
C31 Fe2 C27 40.7(4) . . ?
C35 Fe2 C29 162.1(6) . . ?
C36 Fe2 C29 154.6(7) . . ?
C32 Fe2 C29 119.5(6) . . ?
C31 Fe2 C29 68.0(4) . . ?
C27 Fe2 C29 67.9(4) . . ?
C35 Fe2 C34 37.6(5) . . ?
C36 Fe2 C34 65.5(6) . . ?
C32 Fe2 C34 67.6(6) . . ?
C31 Fe2 C34 118.8(5) . . ?
C27 Fe2 C34 153.4(5) . . ?
C29 Fe2 C34 126.8(6) . . ?
C35 Fe2 C33 66.0(5) . . ?
C36 Fe2 C33 65.9(7) . . ?
C32 Fe2 C33 40.2(7) . . ?
C31 Fe2 C33 152.4(6) . . ?
C27 Fe2 C33 165.2(5) . . ?
C29 Fe2 C33 107.6(5) . . ?
C34 Fe2 C33 40.5(5) . . ?
C35 Fe2 C28 157.2(6) . . ?
C36 Fe2 C28 123.3(6) . . ?
C32 Fe2 C28 110.1(5) . . ?
C31 Fe2 C28 67.3(4) . . ?
C27 Fe2 C28 40.0(4) . . ?
C29 Fe2 C28 39.7(5) . . ?
C34 Fe2 C28 164.4(5) . . ?
C33 Fe2 C28 127.8(5) . . ?
C35 Fe2 C30 126.5(6) . . ?
C36 Fe2 C30 165.1(6) . . ?
C32 Fe2 C30 152.6(7) . . ?
C31 Fe2 C30 40.5(4) . . ?
C27 Fe2 C30 67.9(4) . . ?
C29 Fe2 C30 40.1(5) . . ?
C34 Fe2 C30 107.8(6) . . ?
C33 Fe2 C30 118.5(6) . . ?
C28 Fe2 C30 66.7(5) . . ?
C10 Fe1 C15 126.9(5) . . ?
C10 Fe1 C11 41.2(4) . . ?
C15 Fe1 C11 104.8(5) . . ?
C10 Fe1 C12 68.2(5) . . ?
C15 Fe1 C12 115.0(6) . . ?
C11 Fe1 C12 40.1(4) . . ?
C10 Fe1 C16 163.3(5) . . ?
C15 Fe1 C16 39.3(5) . . ?
C11 Fe1 C16 124.9(5) . . ?
C12 Fe1 C16 106.8(6) . . ?
C10 Fe1 C14 108.5(5) . . ?
C15 Fe1 C14 40.9(6) . . ?
C11 Fe1 C14 116.9(5) . . ?
C12 Fe1 C14 149.3(6) . . ?
C16 Fe1 C14 67.1(6) . . ?
C10 Fe1 C18 120.6(5) . . ?
C15 Fe1 C18 70.4(6) . . ?
C11 Fe1 C18 154.0(6) . . ?
C12 Fe1 C18 165.4(5) . . ?
C16 Fe1 C18 68.1(6) . . ?
C14 Fe1 C18 42.9(6) . . ?
C10 Fe1 C9 41.1(3) . . ?
C15 Fe1 C9 166.8(4) . . ?
C11 Fe1 C9 69.1(4) . . ?
C12 Fe1 C9 68.4(4) . . ?
C16 Fe1 C9 153.7(4) . . ?
C14 Fe1 C9 130.4(5) . . ?
C18 Fe1 C9 109.7(5) . . ?
C10 Fe1 C13 68.6(4) . . ?
C15 Fe1 C13 149.0(5) . . ?
C11 Fe1 C13 68.1(4) . . ?
C12 Fe1 C13 40.2(4) . . ?
C16 Fe1 C13 118.6(5) . . ?
C14 Fe1 C13 169.5(6) . . ?
C18 Fe1 C13 129.0(6) . . ?
C9 Fe1 C13 41.0(4) . . ?
C10 Fe1 C17 154.5(5) . . ?
C15 Fe1 C17 68.7(5) . . ?
C11 Fe1 C17 163.6(5) . . ?
C12 Fe1 C17 127.6(6) . . ?
C16 Fe1 C17 40.9(5) . . ?
C14 Fe1 C17 68.7(5) . . ?
C18 Fe1 C17 39.8(6) . . ?
C9 Fe1 C17 120.3(4) . . ?
C13 Fe1 C17 109.2(4) . . ?
N5 N4 C19 101.4(8) . . ?
N6 N5 N4 118.1(10) . . ?
N6 N5 C25 122.4(8) . . ?
N4 N5 C25 118.5(8) . . ?
N3 N2 N1 116.3(10) . . ?
N3 N2 C7 123.1(8) . . ?
N1 N2 C7 120.2(8) . . ?
N5 N6 C24 102.9(8) . . ?
N2 N3 C6 102.7(7) . . ?
C2 C3 C4 122.9(10) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.6 . . ?
C11 C12 C13 110.2(11) . . ?
C11 C12 Fe1 70.0(8) . . ?
C13 C12 Fe1 71.5(8) . . ?
C11 C12 H12 124.9 . . ?
C13 C12 H12 124.9 . . ?
Fe1 C12 H12 125.2 . . ?
N6 C24 C19 109.0(10) . . ?
N6 C24 C23 131.5(9) . . ?
C19 C24 C23 119.3(10) . . ?
N4 C19 C24 108.6(9) . . ?
N4 C19 C20 130.8(9) . . ?
C24 C19 C20 120.6(10) . . ?
C6 C5 C4 117.7(9) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.2 . . ?
N2 N1 C1 103.6(8) . . ?
C5 C4 C3 119.9(11) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C1 C2 C3 115.1(9) . . ?
C1 C2 H2 122.4 . . ?
C3 C2 H2 122.4 . . ?
N1 C1 C2 129.6(9) . . ?
N1 C1 C6 107.7(10) . . ?
C2 C1 C6 122.6(11) . . ?
C5 C6 N3 128.7(9) . . ?
C5 C6 C1 121.7(11) . . ?
N3 C6 C1 109.6(10) . . ?
C20 C21 C22 122.2(12) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
N2 C7 C9 104.8(9) . . ?
N2 C7 C8 111.3(7) . . ?
C9 C7 C8 112.7(7) . . ?
N2 C7 H7 102(3) . . ?
C9 C7 H7 107(3) . . ?
C8 C7 H7 118(3) . . ?
C10 C9 C13 105.8(8) . . ?
C10 C9 C7 126.2(8) . . ?
C13 C9 C7 128.0(7) . . ?
C10 C9 Fe1 66.9(5) . . ?
C13 C9 Fe1 69.7(6) . . ?
C7 C9 Fe1 128.7(8) . . ?
C22 C23 C24 117.7(8) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.2 . . ?
C26 C25 C27 115.2(8) . . ?
C26 C25 N5 106.1(8) . . ?
C27 C25 N5 109.8(10) . . ?
C26 C25 H25 98(3) . . ?
C27 C25 H25 119(3) . . ?
N5 C25 H25 107(3) . . ?
C11 C10 C9 109.6(9) . . ?
C11 C10 Fe1 70.7(7) . . ?
C9 C10 Fe1 72.0(5) . . ?
C11 C10 H10 125.2 . . ?
C9 C10 H10 125.2 . . ?
Fe1 C10 H10 123.7 . . ?
C27 C31 C30 108.4(9) . . ?
C27 C31 Fe2 69.9(6) . . ?
C30 C31 Fe2 71.8(6) . . ?
C27 C31 H31 118(4) . . ?
C30 C31 H31 133(4) . . ?
Fe2 C31 H31 117(4) . . ?
C21 C20 C19 117.6(10) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C28 C27 C31 107.5(9) . . ?
C28 C27 C25 124.5(9) . . ?
C31 C27 C25 127.7(8) . . ?
C28 C27 Fe2 71.7(5) . . ?
C31 C27 Fe2 69.3(6) . . ?
C25 C27 Fe2 129.0(9) . . ?
C23 C22 C21 122.6(10) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C34 C35 C36 109.8(14) . . ?
C34 C35 Fe2 73.4(9) . . ?
C36 C35 Fe2 70.1(9) . . ?
C34 C35 H35 125.2 . . ?
C36 C35 H35 125.1 . . ?
Fe2 C35 H35 123.0 . . ?
C16 C15 C14 108.2(11) . . ?
C16 C15 Fe1 71.0(7) . . ?
C14 C15 Fe1 70.5(8) . . ?
C16 C15 H15 120(5) . . ?
C14 C15 H15 128(5) . . ?
Fe1 C15 H15 108(5) . . ?
C12 C11 C10 107.0(9) . . ?
C12 C11 Fe1 69.8(8) . . ?
C10 C11 Fe1 68.1(6) . . ?
C12 C11 H11 126.5 . . ?
C10 C11 H11 126.5 . . ?
Fe1 C11 H11 127.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C13 C9 107.3(9) . . ?
C12 C13 Fe1 68.3(8) . . ?
C9 C13 Fe1 69.3(6) . . ?
C12 C13 H13 126.3 . . ?
C9 C13 H13 126.4 . . ?
Fe1 C13 H13 127.6 . . ?
C29 C28 C27 108.7(9) . . ?
C29 C28 Fe2 69.2(6) . . ?
C27 C28 Fe2 68.3(5) . . ?
C29 C28 H28 125(4) . . ?
C27 C28 H28 126(4) . . ?
Fe2 C28 H28 124(4) . . ?
C17 C18 C14 106.4(14) . . ?
C17 C18 Fe1 71.0(9) . . ?
C14 C18 Fe1 68.4(10) . . ?
C17 C18 H18 126.8 . . ?
C14 C18 H18 126.8 . . ?
Fe1 C18 H18 125.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C36 C32 C33 106.9(12) . . ?
C36 C32 Fe2 70.1(10) . . ?
C33 C32 Fe2 71.8(9) . . ?
C36 C32 H32 126.7 . . ?
C33 C32 H32 126.5 . . ?
Fe2 C32 H32 123.3 . . ?
C35 C34 C33 107.9(13) . . ?
C35 C34 Fe2 69.0(7) . . ?
C33 C34 Fe2 69.9(6) . . ?
C35 C34 H34 126.0 . . ?
C33 C34 H34 126.1 . . ?
Fe2 C34 H34 126.6 . . ?
C15 C14 C18 106.9(12) . . ?
C15 C14 Fe1 68.6(8) . . ?
C18 C14 Fe1 68.7(8) . . ?
C15 C14 H14 126(6) . . ?
C18 C14 H14 126(6) . . ?
Fe1 C14 H14 119(7) . . ?
C32 C36 C35 109.0(15) . . ?
C32 C36 Fe2 70.4(10) . . ?
C35 C36 Fe2 69.7(10) . . ?
C32 C36 H36 125.4 . . ?
C35 C36 H36 125.6 . . ?
Fe2 C36 H36 126.0 . . ?
C18 C17 C16 107.3(12) . . ?
C18 C17 Fe1 69.2(8) . . ?
C16 C17 Fe1 68.2(7) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.3 . . ?
Fe1 C17 H17 127.8 . . ?
C29 C30 C31 107.0(11) . . ?
C29 C30 Fe2 69.0(8) . . ?
C31 C30 Fe2 67.8(7) . . ?
C29 C30 H30 121(3) . . ?
C31 C30 H30 132(3) . . ?
Fe2 C30 H30 126(3) . . ?
C28 C29 C30 108.2(9) . . ?
C28 C29 Fe2 71.1(7) . . ?
C30 C29 Fe2 70.9(7) . . ?
C28 C29 H29 123(4) . . ?
C30 C29 H29 128(4) . . ?
Fe2 C29 H29 122(4) . . ?
C15 C16 C17 111.0(12) . . ?
C15 C16 Fe1 69.6(7) . . ?
C17 C16 Fe1 70.8(7) . . ?
C15 C16 H16 119(4) . . ?
C17 C16 H16 128(4) . . ?
Fe1 C16 H16 114(4) . . ?
C32 C33 C34 106.4(13) . . ?
C32 C33 Fe2 68.0(8) . . ?
C34 C33 Fe2 69.6(7) . . ?
C32 C33 H33 126.9 . . ?
C34 C33 H33 126.7 . . ?
Fe2 C33 H33 126.9 . . ?

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
C19 N4 N5 N6 -0.4(12) . . . . ?
C19 N4 N5 C25 168.4(9) . . . . ?
N4 N5 N6 C24 -0.8(12) . . . . ?
C25 N5 N6 C24 -169.2(9) . . . . ?
N1 N2 N3 C6 1.8(12) . . . . ?
C7 N2 N3 C6 174.7(8) . . . . ?
C10 Fe1 C12 C11 -38.4(6) . . . . ?
C15 Fe1 C12 C11 83.4(8) . . . . ?
C16 Fe1 C12 C11 124.7(7) . . . . ?
C14 Fe1 C12 C11 51.5(13) . . . . ?
C18 Fe1 C12 C11 -168.0(18) . . . . ?
C9 Fe1 C12 C11 -82.8(7) . . . . ?
C13 Fe1 C12 C11 -120.6(10) . . . . ?
C17 Fe1 C12 C11 164.9(7) . . . . ?
C10 Fe1 C12 C13 82.2(6) . . . . ?
C15 Fe1 C12 C13 -156.0(7) . . . . ?
C11 Fe1 C12 C13 120.6(10) . . . . ?
C16 Fe1 C12 C13 -114.7(7) . . . . ?
C14 Fe1 C12 C13 172.1(10) . . . . ?
C18 Fe1 C12 C13 -47(2) . . . . ?
C9 Fe1 C12 C13 37.8(6) . . . . ?
C17 Fe1 C12 C13 -74.5(8) . . . . ?
N5 N6 C24 C19 1.7(11) . . . . ?
N5 N6 C24 C23 177.9(10) . . . . ?
N5 N4 C19 C24 1.4(11) . . . . ?
N5 N4 C19 C20 -178.2(11) . . . . ?
N6 C24 C19 N4 -2.0(12) . . . . ?
C23 C24 C19 N4 -178.8(9) . . . . ?
N6 C24 C19 C20 177.6(10) . . . . ?
C23 C24 C19 C20 0.8(15) . . . . ?
N3 N2 N1 C1 -2.3(11) . . . . ?
C7 N2 N1 C1 -175.4(8) . . . . ?
C6 C5 C4 C3 3.3(16) . . . . ?
C2 C3 C4 C5 -2.2(17) . . . . ?
C4 C3 C2 C1 0.5(16) . . . . ?
N2 N1 C1 C2 178.0(11) . . . . ?
N2 N1 C1 C6 1.7(10) . . . . ?
C3 C2 C1 N1 -175.9(10) . . . . ?
C3 C2 C1 C6 -0.1(15) . . . . ?
C4 C5 C6 N3 175.5(10) . . . . ?
C4 C5 C6 C1 -2.9(15) . . . . ?
N2 N3 C6 C5 -179.1(10) . . . . ?
N2 N3 C6 C1 -0.5(11) . . . . ?
N1 C1 C6 C5 177.9(9) . . . . ?
C2 C1 C6 C5 1.3(15) . . . . ?
N1 C1 C6 N3 -0.8(11) . . . . ?
C2 C1 C6 N3 -177.4(10) . . . . ?
N3 N2 C7 C9 -89.9(10) . . . . ?
N1 N2 C7 C9 82.8(10) . . . . ?
N3 N2 C7 C8 32.2(13) . . . . ?
N1 N2 C7 C8 -155.1(8) . . . . ?
N2 C7 C9 C10 -91.7(12) . . . . ?
C8 C7 C9 C10 147.2(11) . . . . ?
N2 C7 C9 C13 86.9(12) . . . . ?
C8 C7 C9 C13 -34.3(15) . . . . ?
N2 C7 C9 Fe1 -179.5(6) . . . . ?
C8 C7 C9 Fe1 59.3(11) . . . . ?
C15 Fe1 C9 C10 -27(2) . . . . ?
C11 Fe1 C9 C10 38.0(7) . . . . ?
C12 Fe1 C9 C10 81.1(7) . . . . ?
C16 Fe1 C9 C10 165.5(12) . . . . ?
C14 Fe1 C9 C10 -70.1(9) . . . . ?
C18 Fe1 C9 C10 -114.3(8) . . . . ?
C13 Fe1 C9 C10 118.3(9) . . . . ?
C17 Fe1 C9 C10 -156.9(7) . . . . ?
C10 Fe1 C9 C13 -118.3(9) . . . . ?
C15 Fe1 C9 C13 -145(2) . . . . ?
C11 Fe1 C9 C13 -80.3(7) . . . . ?
C12 Fe1 C9 C13 -37.1(6) . . . . ?
C16 Fe1 C9 C13 47.2(15) . . . . ?
C14 Fe1 C9 C13 171.6(8) . . . . ?
C18 Fe1 C9 C13 127.4(8) . . . . ?
C17 Fe1 C9 C13 84.8(8) . . . . ?
C10 Fe1 C9 C7 118.7(10) . . . . ?
C15 Fe1 C9 C7 92(2) . . . . ?
C11 Fe1 C9 C7 156.7(8) . . . . ?
C12 Fe1 C9 C7 -160.2(8) . . . . ?
C16 Fe1 C9 C7 -75.8(15) . . . . ?
C14 Fe1 C9 C7 48.6(10) . . . . ?
C18 Fe1 C9 C7 4.4(9) . . . . ?
C13 Fe1 C9 C7 -123.0(9) . . . . ?
C17 Fe1 C9 C7 -38.2(10) . . . . ?
N6 C24 C23 C22 -177.3(11) . . . . ?
C19 C24 C23 C22 -1.3(15) . . . . ?
N6 N5 C25 C26 -37.7(14) . . . . ?
N4 N5 C25 C26 154.0(10) . . . . ?
N6 N5 C25 C27 87.4(11) . . . . ?
N4 N5 C25 C27 -80.9(11) . . . . ?
C13 C9 C10 C11 -1.9(13) . . . . ?
C7 C9 C10 C11 176.9(11) . . . . ?
Fe1 C9 C10 C11 -61.1(8) . . . . ?
C13 C9 C10 Fe1 59.2(8) . . . . ?
C7 C9 C10 Fe1 -122.0(11) . . . . ?
C15 Fe1 C10 C11 -68.2(9) . . . . ?
C12 Fe1 C10 C11 37.4(6) . . . . ?
C16 Fe1 C10 C11 -38(2) . . . . ?
C14 Fe1 C10 C11 -109.9(8) . . . . ?
C18 Fe1 C10 C11 -155.6(8) . . . . ?
C9 Fe1 C10 C11 119.2(9) . . . . ?
C13 Fe1 C10 C11 80.8(7) . . . . ?
C17 Fe1 C10 C11 170.8(11) . . . . ?
C15 Fe1 C10 C9 172.7(7) . . . . ?
C11 Fe1 C10 C9 -119.2(9) . . . . ?
C12 Fe1 C10 C9 -81.7(7) . . . . ?
C16 Fe1 C10 C9 -157.3(18) . . . . ?
C14 Fe1 C10 C9 130.9(8) . . . . ?
C18 Fe1 C10 C9 85.3(9) . . . . ?
C13 Fe1 C10 C9 -38.3(6) . . . . ?
C17 Fe1 C10 C9 51.7(13) . . . . ?
C35 Fe2 C31 C27 117.7(7) . . . . ?
C36 Fe2 C31 C27 77.1(9) . . . . ?
C32 Fe2 C31 C27 44(2) . . . . ?
C29 Fe2 C31 C27 -81.2(7) . . . . ?
C34 Fe2 C31 C27 157.8(7) . . . . ?
C33 Fe2 C31 C27 -167.3(10) . . . . ?
C28 Fe2 C31 C27 -38.1(6) . . . . ?
C30 Fe2 C31 C27 -118.3(9) . . . . ?
C35 Fe2 C31 C30 -124.0(8) . . . . ?
C36 Fe2 C31 C30 -164.6(8) . . . . ?
C32 Fe2 C31 C30 162.2(19) . . . . ?
C27 Fe2 C31 C30 118.3(9) . . . . ?
C29 Fe2 C31 C30 37.1(7) . . . . ?
C34 Fe2 C31 C30 -83.9(9) . . . . ?
C33 Fe2 C31 C30 -49.0(12) . . . . ?
C28 Fe2 C31 C30 80.2(8) . . . . ?
C22 C21 C20 C19 2.0(16) . . . . ?
N4 C19 C20 C21 178.4(11) . . . . ?
C24 C19 C20 C21 -1.1(16) . . . . ?
C30 C31 C27 C28 0.1(13) . . . . ?
Fe2 C31 C27 C28 61.9(7) . . . . ?
C30 C31 C27 C25 174.3(12) . . . . ?
Fe2 C31 C27 C25 -123.9(12) . . . . ?
C30 C31 C27 Fe2 -61.8(8) . . . . ?
C26 C25 C27 C28 -154.6(11) . . . . ?
N5 C25 C27 C28 85.7(12) . . . . ?
C26 C25 C27 C31 32.2(18) . . . . ?
N5 C25 C27 C31 -87.5(13) . . . . ?
C26 C25 C27 Fe2 -60.8(13) . . . . ?
N5 C25 C27 Fe2 179.5(6) . . . . ?
C35 Fe2 C27 C28 160.3(8) . . . . ?
C36 Fe2 C27 C28 116.5(9) . . . . ?
C32 Fe2 C27 C28 74.8(10) . . . . ?
C31 Fe2 C27 C28 -117.6(10) . . . . ?
C29 Fe2 C27 C28 -36.1(7) . . . . ?
C34 Fe2 C27 C28 -165.3(13) . . . . ?
C33 Fe2 C27 C28 39(3) . . . . ?
C30 Fe2 C27 C28 -79.6(8) . . . . ?
C35 Fe2 C27 C31 -82.1(9) . . . . ?
C36 Fe2 C27 C31 -125.9(8) . . . . ?
C32 Fe2 C27 C31 -167.6(9) . . . . ?
C29 Fe2 C27 C31 81.5(7) . . . . ?
C34 Fe2 C27 C31 -47.7(16) . . . . ?
C33 Fe2 C27 C31 157(2) . . . . ?
C28 Fe2 C27 C31 117.6(10) . . . . ?
C30 Fe2 C27 C31 38.1(7) . . . . ?
C35 Fe2 C27 C25 40.3(11) . . . . ?
C36 Fe2 C27 C25 -3.4(11) . . . . ?
C32 Fe2 C27 C25 -45.2(12) . . . . ?
C31 Fe2 C27 C25 122.4(11) . . . . ?
C29 Fe2 C27 C25 -156.1(10) . . . . ?
C34 Fe2 C27 C25 74.7(16) . . . . ?
C33 Fe2 C27 C25 -81(2) . . . . ?
C28 Fe2 C27 C25 -120.0(11) . . . . ?
C30 Fe2 C27 C25 160.5(10) . . . . ?
C24 C23 C22 C21 2.2(16) . . . . ?
C20 C21 C22 C23 -2.7(18) . . . . ?
C36 Fe2 C35 C34 -118.9(14) . . . . ?
C32 Fe2 C35 C34 -82.2(11) . . . . ?
C31 Fe2 C35 C34 112.3(9) . . . . ?
C27 Fe2 C35 C34 155.6(9) . . . . ?
C29 Fe2 C35 C34 34(2) . . . . ?
C33 Fe2 C35 C34 -38.3(10) . . . . ?
C28 Fe2 C35 C34 -170.4(12) . . . . ?
C30 Fe2 C35 C34 70.3(11) . . . . ?
C32 Fe2 C35 C36 36.6(9) . . . . ?
C31 Fe2 C35 C36 -128.8(9) . . . . ?
C27 Fe2 C35 C36 -85.5(10) . . . . ?
C29 Fe2 C35 C36 153.0(17) . . . . ?
C34 Fe2 C35 C36 118.9(14) . . . . ?
C33 Fe2 C35 C36 80.6(10) . . . . ?
C28 Fe2 C35 C36 -51.6(18) . . . . ?
C30 Fe2 C35 C36 -170.8(8) . . . . ?
C10 Fe1 C15 C16 166.9(8) . . . . ?
C11 Fe1 C15 C16 127.7(9) . . . . ?
C12 Fe1 C15 C16 86.2(10) . . . . ?
C14 Fe1 C15 C16 -118.2(13) . . . . ?
C18 Fe1 C15 C16 -79.1(10) . . . . ?
C9 Fe1 C15 C16 -172(2) . . . . ?
C13 Fe1 C15 C16 55.6(14) . . . . ?
C17 Fe1 C15 C16 -36.5(9) . . . . ?
C10 Fe1 C15 C14 -74.9(11) . . . . ?
C11 Fe1 C15 C14 -114.1(9) . . . . ?
C12 Fe1 C15 C14 -155.6(8) . . . . ?
C16 Fe1 C15 C14 118.2(13) . . . . ?
C18 Fe1 C15 C14 39.1(8) . . . . ?
C9 Fe1 C15 C14 -53(3) . . . . ?
C13 Fe1 C15 C14 173.8(10) . . . . ?
C17 Fe1 C15 C14 81.7(9) . . . . ?
C13 C12 C11 C10 -2.3(16) . . . . ?
Fe1 C12 C11 C10 58.2(9) . . . . ?
C13 C12 C11 Fe1 -60.5(11) . . . . ?
C9 C10 C11 C12 2.6(14) . . . . ?
Fe1 C10 C11 C12 -59.3(9) . . . . ?
C9 C10 C11 Fe1 61.9(8) . . . . ?
C10 Fe1 C11 C12 118.8(9) . . . . ?
C15 Fe1 C11 C12 -111.4(8) . . . . ?
C16 Fe1 C11 C12 -73.7(8) . . . . ?
C14 Fe1 C11 C12 -153.4(7) . . . . ?
C18 Fe1 C11 C12 173.1(11) . . . . ?
C9 Fe1 C11 C12 80.9(7) . . . . ?
C13 Fe1 C11 C12 36.8(6) . . . . ?
C17 Fe1 C11 C12 -47.0(19) . . . . ?
C15 Fe1 C11 C10 129.8(7) . . . . ?
C12 Fe1 C11 C10 -118.8(9) . . . . ?
C16 Fe1 C11 C10 167.5(7) . . . . ?
C14 Fe1 C11 C10 87.8(8) . . . . ?
C18 Fe1 C11 C10 54.3(14) . . . . ?
C9 Fe1 C11 C10 -37.9(6) . . . . ?
C13 Fe1 C11 C10 -82.1(6) . . . . ?
C17 Fe1 C11 C10 -165.9(15) . . . . ?
C11 C12 C13 C9 1.1(16) . . . . ?
Fe1 C12 C13 C9 -58.4(8) . . . . ?
C11 C12 C13 Fe1 59.6(10) . . . . ?
C10 C9 C13 C12 0.5(13) . . . . ?
C7 C9 C13 C12 -178.3(11) . . . . ?
Fe1 C9 C13 C12 57.8(9) . . . . ?
C10 C9 C13 Fe1 -57.3(7) . . . . ?
C7 C9 C13 Fe1 123.9(11) . . . . ?
C10 Fe1 C13 C12 -81.1(7) . . . . ?
C15 Fe1 C13 C12 45.7(12) . . . . ?
C11 Fe1 C13 C12 -36.7(7) . . . . ?
C16 Fe1 C13 C12 82.2(8) . . . . ?
C14 Fe1 C13 C12 -157(3) . . . . ?
C18 Fe1 C13 C12 166.2(7) . . . . ?
C9 Fe1 C13 C12 -119.6(9) . . . . ?
C17 Fe1 C13 C12 126.0(8) . . . . ?
C10 Fe1 C13 C9 38.4(6) . . . . ?
C15 Fe1 C13 C9 165.3(9) . . . . ?
C11 Fe1 C13 C9 82.9(6) . . . . ?
C12 Fe1 C13 C9 119.6(9) . . . . ?
C16 Fe1 C13 C9 -158.2(7) . . . . ?
C14 Fe1 C13 C9 -38(3) . . . . ?
C18 Fe1 C13 C9 -74.2(8) . . . . ?
C17 Fe1 C13 C9 -114.4(7) . . . . ?
C31 C27 C28 C29 -2.9(13) . . . . ?
C25 C27 C28 C29 -177.3(11) . . . . ?
Fe2 C27 C28 C29 57.5(8) . . . . ?
C31 C27 C28 Fe2 -60.4(7) . . . . ?
C25 C27 C28 Fe2 125.2(12) . . . . ?
C35 Fe2 C28 C29 -168.5(14) . . . . ?
C36 Fe2 C28 C29 154.3(9) . . . . ?
C32 Fe2 C28 C29 112.3(9) . . . . ?
C31 Fe2 C28 C29 -82.5(7) . . . . ?
C27 Fe2 C28 C29 -121.3(10) . . . . ?
C34 Fe2 C28 C29 34(2) . . . . ?
C33 Fe2 C28 C29 70.5(10) . . . . ?
C30 Fe2 C28 C29 -38.3(6) . . . . ?
C35 Fe2 C28 C27 -47.2(16) . . . . ?
C36 Fe2 C28 C27 -84.4(9) . . . . ?
C32 Fe2 C28 C27 -126.4(9) . . . . ?
C31 Fe2 C28 C27 38.8(6) . . . . ?
C29 Fe2 C28 C27 121.3(10) . . . . ?
C34 Fe2 C28 C27 155(2) . . . . ?
C33 Fe2 C28 C27 -168.2(9) . . . . ?
C30 Fe2 C28 C27 83.0(7) . . . . ?
C10 Fe1 C18 C17 -158.1(7) . . . . ?
C15 Fe1 C18 C17 79.9(9) . . . . ?
C11 Fe1 C18 C17 163.5(9) . . . . ?
C12 Fe1 C18 C17 -34(3) . . . . ?
C16 Fe1 C18 C17 37.8(8) . . . . ?
C14 Fe1 C18 C17 117.2(12) . . . . ?
C9 Fe1 C18 C17 -114.0(8) . . . . ?
C13 Fe1 C18 C17 -72.0(9) . . . . ?
C10 Fe1 C18 C14 84.7(9) . . . . ?
C15 Fe1 C18 C14 -37.3(8) . . . . ?
C11 Fe1 C18 C14 46.3(15) . . . . ?
C12 Fe1 C18 C14 -151.5(19) . . . . ?
C16 Fe1 C18 C14 -79.4(8) . . . . ?
C9 Fe1 C18 C14 128.7(8) . . . . ?
C13 Fe1 C18 C14 170.8(8) . . . . ?
C17 Fe1 C18 C14 -117.2(12) . . . . ?
C35 Fe2 C32 C36 -37.3(9) . . . . ?
C31 Fe2 C32 C36 42(2) . . . . ?
C27 Fe2 C32 C36 77.1(10) . . . . ?
C29 Fe2 C32 C36 161.2(9) . . . . ?
C34 Fe2 C32 C36 -78.1(9) . . . . ?
C33 Fe2 C32 C36 -116.3(12) . . . . ?
C28 Fe2 C32 C36 118.4(9) . . . . ?
C30 Fe2 C32 C36 -163.7(10) . . . . ?
C35 Fe2 C32 C33 79.1(8) . . . . ?
C36 Fe2 C32 C33 116.3(12) . . . . ?
C31 Fe2 C32 C33 158.1(17) . . . . ?
C27 Fe2 C32 C33 -166.6(7) . . . . ?
C29 Fe2 C32 C33 -82.5(9) . . . . ?
C34 Fe2 C32 C33 38.2(8) . . . . ?
C28 Fe2 C32 C33 -125.3(8) . . . . ?
C30 Fe2 C32 C33 -47.4(15) . . . . ?
C36 C35 C34 C33 -1.8(19) . . . . ?
Fe2 C35 C34 C33 59.2(10) . . . . ?
C36 C35 C34 Fe2 -61.1(11) . . . . ?
C36 Fe2 C34 C35 38.4(10) . . . . ?
C32 Fe2 C34 C35 81.5(11) . . . . ?
C31 Fe2 C34 C35 -84.7(11) . . . . ?
C27 Fe2 C34 C35 -51.3(18) . . . . ?
C29 Fe2 C34 C35 -167.6(10) . . . . ?
C33 Fe2 C34 C35 119.4(15) . . . . ?
C28 Fe2 C34 C35 166.1(19) . . . . ?
C30 Fe2 C34 C35 -127.3(10) . . . . ?
C35 Fe2 C34 C33 -119.4(15) . . . . ?
C36 Fe2 C34 C33 -81.0(11) . . . . ?
C32 Fe2 C34 C33 -37.9(10) . . . . ?
C31 Fe2 C34 C33 155.9(9) . . . . ?
C27 Fe2 C34 C33 -170.7(12) . . . . ?
C29 Fe2 C34 C33 73.0(11) . . . . ?
C28 Fe2 C34 C33 47(3) . . . . ?
C30 Fe2 C34 C33 113.3(10) . . . . ?
C16 C15 C14 C18 3.2(18) . . . . ?
Fe1 C15 C14 C18 -58.1(11) . . . . ?
C16 C15 C14 Fe1 61.4(10) . . . . ?
C17 C18 C14 C15 -3.1(18) . . . . ?
Fe1 C18 C14 C15 58.1(11) . . . . ?
C17 C18 C14 Fe1 -61.2(11) . . . . ?
C10 Fe1 C14 C15 125.4(8) . . . . ?
C11 Fe1 C14 C15 81.5(9) . . . . ?
C12 Fe1 C14 C15 47.1(14) . . . . ?
C16 Fe1 C14 C15 -37.3(8) . . . . ?
C18 Fe1 C14 C15 -119.3(12) . . . . ?
C9 Fe1 C14 C15 166.1(7) . . . . ?
C13 Fe1 C14 C15 -162(3) . . . . ?
C17 Fe1 C14 C15 -81.6(9) . . . . ?
C10 Fe1 C14 C18 -115.3(8) . . . . ?
C15 Fe1 C14 C18 119.3(12) . . . . ?
C11 Fe1 C14 C18 -159.2(7) . . . . ?
C12 Fe1 C14 C18 166.4(9) . . . . ?
C16 Fe1 C14 C18 82.0(8) . . . . ?
C9 Fe1 C14 C18 -74.6(9) . . . . ?
C13 Fe1 C14 C18 -43(3) . . . . ?
C17 Fe1 C14 C18 37.7(8) . . . . ?
C33 C32 C36 C35 -3.5(18) . . . . ?
Fe2 C32 C36 C35 59.2(12) . . . . ?
C33 C32 C36 Fe2 -62.8(10) . . . . ?
C34 C35 C36 C32 3(2) . . . . ?
Fe2 C35 C36 C32 -59.7(12) . . . . ?
C34 C35 C36 Fe2 63.1(12) . . . . ?
C35 Fe2 C36 C32 119.9(13) . . . . ?
C31 Fe2 C36 C32 -168.0(9) . . . . ?
C27 Fe2 C36 C32 -124.8(9) . . . . ?
C29 Fe2 C36 C32 -41.0(17) . . . . ?
C34 Fe2 C36 C32 84.0(9) . . . . ?
C33 Fe2 C36 C32 39.3(8) . . . . ?
C28 Fe2 C36 C32 -81.3(10) . . . . ?
C30 Fe2 C36 C32 149.9(19) . . . . ?
C32 Fe2 C36 C35 -119.9(13) . . . . ?
C31 Fe2 C36 C35 72.1(10) . . . . ?
C27 Fe2 C36 C35 115.3(8) . . . . ?
C29 Fe2 C36 C35 -161.0(11) . . . . ?
C34 Fe2 C36 C35 -36.0(8) . . . . ?
C33 Fe2 C36 C35 -80.6(9) . . . . ?
C28 Fe2 C36 C35 158.7(8) . . . . ?
C30 Fe2 C36 C35 30(3) . . . . ?
C14 C18 C17 C16 1.8(17) . . . . ?
Fe1 C18 C17 C16 -57.7(10) . . . . ?
C14 C18 C17 Fe1 59.5(11) . . . . ?
C10 Fe1 C17 C18 48.1(15) . . . . ?
C15 Fe1 C17 C18 -84.5(10) . . . . ?
C11 Fe1 C17 C18 -153.8(16) . . . . ?
C12 Fe1 C17 C18 169.7(9) . . . . ?
C16 Fe1 C17 C18 -119.7(12) . . . . ?
C14 Fe1 C17 C18 -40.5(9) . . . . ?
C9 Fe1 C17 C18 84.7(10) . . . . ?
C13 Fe1 C17 C18 128.5(9) . . . . ?
C10 Fe1 C17 C16 167.7(10) . . . . ?
C15 Fe1 C17 C16 35.1(8) . . . . ?
C11 Fe1 C17 C16 -34(2) . . . . ?
C12 Fe1 C17 C16 -70.7(9) . . . . ?
C14 Fe1 C17 C16 79.1(9) . . . . ?
C18 Fe1 C17 C16 119.7(12) . . . . ?
C9 Fe1 C17 C16 -155.6(8) . . . . ?
C13 Fe1 C17 C16 -111.9(8) . . . . ?
C27 C31 C30 C29 2.7(14) . . . . ?
Fe2 C31 C30 C29 -58.0(9) . . . . ?
C27 C31 C30 Fe2 60.6(8) . . . . ?
C35 Fe2 C30 C29 -163.6(7) . . . . ?
C36 Fe2 C30 C29 172.8(19) . . . . ?
C32 Fe2 C30 C29 -51.0(14) . . . . ?
C31 Fe2 C30 C29 119.7(10) . . . . ?
C27 Fe2 C30 C29 81.4(7) . . . . ?
C34 Fe2 C30 C29 -126.5(7) . . . . ?
C33 Fe2 C30 C29 -83.7(8) . . . . ?
C28 Fe2 C30 C29 38.0(6) . . . . ?
C35 Fe2 C30 C31 76.6(8) . . . . ?
C36 Fe2 C30 C31 53(2) . . . . ?
C32 Fe2 C30 C31 -170.8(10) . . . . ?
C27 Fe2 C30 C31 -38.3(6) . . . . ?
C29 Fe2 C30 C31 -119.7(10) . . . . ?
C34 Fe2 C30 C31 113.8(7) . . . . ?
C33 Fe2 C30 C31 156.5(6) . . . . ?
C28 Fe2 C30 C31 -81.8(7) . . . . ?
C27 C28 C29 C30 4.6(14) . . . . ?
Fe2 C28 C29 C30 61.6(9) . . . . ?
C27 C28 C29 Fe2 -57.0(8) . . . . ?
C31 C30 C29 C28 -4.5(15) . . . . ?
Fe2 C30 C29 C28 -61.7(9) . . . . ?
C31 C30 C29 Fe2 57.2(9) . . . . ?
C35 Fe2 C29 C28 165.4(16) . . . . ?
C36 Fe2 C29 C28 -57.8(15) . . . . ?
C32 Fe2 C29 C28 -86.4(9) . . . . ?
C31 Fe2 C29 C28 80.4(7) . . . . ?
C27 Fe2 C29 C28 36.3(6) . . . . ?
C34 Fe2 C29 C28 -169.3(7) . . . . ?
C33 Fe2 C29 C28 -128.6(8) . . . . ?
C30 Fe2 C29 C28 117.9(9) . . . . ?
C35 Fe2 C29 C30 47.6(19) . . . . ?
C36 Fe2 C29 C30 -175.6(12) . . . . ?
C32 Fe2 C29 C30 155.7(8) . . . . ?
C31 Fe2 C29 C30 -37.4(6) . . . . ?
C27 Fe2 C29 C30 -81.5(6) . . . . ?
C34 Fe2 C29 C30 72.9(8) . . . . ?
C33 Fe2 C29 C30 113.5(8) . . . . ?
C28 Fe2 C29 C30 -117.9(9) . . . . ?
C14 C15 C16 C17 -2.2(17) . . . . ?
Fe1 C15 C16 C17 58.9(10) . . . . ?
C14 C15 C16 Fe1 -61.0(11) . . . . ?
C18 C17 C16 C15 0.1(17) . . . . ?
Fe1 C17 C16 C15 -58.2(10) . . . . ?
C18 C17 C16 Fe1 58.3(10) . . . . ?
C10 Fe1 C16 C15 -39(2) . . . . ?
C11 Fe1 C16 C15 -68.9(10) . . . . ?
C12 Fe1 C16 C15 -109.1(9) . . . . ?
C14 Fe1 C16 C15 38.8(9) . . . . ?
C18 Fe1 C16 C15 85.4(10) . . . . ?
C9 Fe1 C16 C15 175.7(11) . . . . ?
C13 Fe1 C16 C15 -151.0(8) . . . . ?
C17 Fe1 C16 C15 122.2(13) . . . . ?
C10 Fe1 C16 C17 -161.4(17) . . . . ?
C15 Fe1 C16 C17 -122.2(13) . . . . ?
C11 Fe1 C16 C17 168.9(8) . . . . ?
C12 Fe1 C16 C17 128.6(8) . . . . ?
C14 Fe1 C16 C17 -83.5(9) . . . . ?
C18 Fe1 C16 C17 -36.8(9) . . . . ?
C9 Fe1 C16 C17 53.5(16) . . . . ?
C13 Fe1 C16 C17 86.7(9) . . . . ?
C36 C32 C33 C34 2.4(17) . . . . ?
Fe2 C32 C33 C34 -59.3(10) . . . . ?
C36 C32 C33 Fe2 61.7(11) . . . . ?
C35 C34 C33 C32 -0.4(17) . . . . ?
Fe2 C34 C33 C32 58.3(10) . . . . ?
C35 C34 C33 Fe2 -58.7(11) . . . . ?
C35 Fe2 C33 C32 -82.8(10) . . . . ?
C36 Fe2 C33 C32 -38.6(8) . . . . ?
C31 Fe2 C33 C32 -168.8(11) . . . . ?
C27 Fe2 C33 C32 45(3) . . . . ?
C29 Fe2 C33 C32 115.1(9) . . . . ?
C34 Fe2 C33 C32 -118.4(13) . . . . ?
C28 Fe2 C33 C32 75.9(11) . . . . ?
C30 Fe2 C33 C32 157.3(9) . . . . ?
C35 Fe2 C33 C34 35.6(9) . . . . ?
C36 Fe2 C33 C34 79.8(10) . . . . ?
C32 Fe2 C33 C34 118.4(13) . . . . ?
C31 Fe2 C33 C34 -50.4(15) . . . . ?
C27 Fe2 C33 C34 164(2) . . . . ?
C29 Fe2 C33 C34 -126.5(10) . . . . ?
C28 Fe2 C33 C34 -165.7(9) . . . . ?
C30 Fe2 C33 C34 -84.3(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.841
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.063
