# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_FeSCO_D_300K
_database_code_depnum_ccdc_archive 'CCDC 1055429'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Fe N14, 1.25H2O'
_chemical_formula_sum            'C18 H14.50 Fe N14 O1.25'
_chemical_formula_weight         502.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3456 0.8265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   23.784(7)
_cell_length_b                   14.5180(10)
_cell_length_c                   15.5340(19)
_cell_angle_alpha                90
_cell_angle_beta                 127.854(5)
_cell_angle_gamma                90
_cell_volume                     4235.2(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    974
_cell_measurement_theta_min      1.746
_cell_measurement_theta_max      29.085

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             2052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.725
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.993

_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_factor_muR        0.168
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_T_max  0.9065

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.700

_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5749
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.746
_diffrn_reflns_theta_max         29.085
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             5749
_reflns_number_gt                4969
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

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

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep3 for Windows - PyMol'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq. Anisotropic thermal motion 
modeling as then been applied to atoms with occupancy greater than
50%. Restrain on bond lenghts and angles (DFIX and DANG) have been 
used for solvent molecules, which show disorder. Data have been 
corrected for absorption as implemented in the XABS2 program.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+1.8055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5749
_refine_ls_number_parameters     328
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1_1 Fe 0.21350(2) 0.96913(2) 0.11836(2) 0.03433(7) Uani 1 1 d . . . . .
N1_1 N 0.14690(6) 0.87844(8) 0.00528(9) 0.0381(2) Uani 1 1 d . . . . .
N2_1 N 0.13974(7) 0.82559(9) -0.07157(10) 0.0458(3) Uani 1 1 d . . . . .
N3_1 N 0.07948(7) 0.77918(10) -0.12133(10) 0.0515(3) Uani 1 1 d . . . . .
N4_1 N 0.04630(6) 0.80031(9) -0.07806(10) 0.0492(3) Uani 1 1 d . . . . .
N5_1 N 0.14186(6) 0.96657(7) 0.13846(9) 0.0361(2) Uani 1 1 d . . . . .
N6_1 N 0.21308(6) 1.06851(8) 0.27229(9) 0.0407(2) Uani 1 1 d . . . . .
N7_1 N 0.25452(6) 1.05661(8) 0.23940(9) 0.0410(2) Uani 1 1 d . . . . .
N8_1 N 0.17761(5) 1.06944(8) 0.00999(9) 0.0397(2) Uani 1 1 d . . . . .
N9_1 N 0.12026(6) 1.12283(9) -0.05277(10) 0.0471(3) Uani 1 1 d . . . . .
N10_1 N 0.13060(7) 1.17635(10) -0.11089(11) 0.0534(3) Uani 1 1 d . . . . .
N11_1 N 0.19433(7) 1.15928(9) -0.08737(11) 0.0504(3) Uani 1 1 d . . . . .
N12_1 N 0.28903(6) 0.97621(8) 0.10702(9) 0.0376(2) Uani 1 1 d . . . . .
N13_1 N 0.33666(6) 0.86025(8) 0.22947(10) 0.0425(2) Uani 1 1 d . . . . .
N14_1 N 0.27686(6) 0.87234(8) 0.22313(9) 0.0396(2) Uani 1 1 d . . . . .
C1_1 C 0.08896(6) 0.86146(9) -0.00053(11) 0.0393(3) Uani 1 1 d . . . . .
C2_1 C 0.08430(6) 0.91141(10) 0.07576(11) 0.0392(3) Uani 1 1 d . . . . .
C3_1 C 0.03182(7) 0.90941(12) 0.08896(12) 0.0482(3) Uani 1 1 d . . . . .
H3_1 H -0.0081 0.8695 0.0463 0.058 Uiso 1 1 calc R U . . .
C4_1 C 0.03916(8) 0.96742(12) 0.16640(14) 0.0533(4) Uani 1 1 d . . . . .
H4_1 H 0.0031 0.9684 0.1753 0.064 Uiso 1 1 calc R U . . .
C5_1 C 0.09785(9) 1.02368(11) 0.23062(13) 0.0496(3) Uani 1 1 d . . . . .
H5_1 H 0.1030 1.0634 0.2837 0.059 Uiso 1 1 calc R U . . .
C6_1 C 0.14899(7) 1.01980(9) 0.21440(11) 0.0390(3) Uani 1 1 d . . . . .
C7_1 C 0.24566(9) 1.12512(11) 0.36076(12) 0.0499(3) Uani 1 1 d . . . . .
H7_1 H 0.2275 1.1440 0.3980 0.060 Uiso 1 1 calc R U . . .
C8_1 C 0.30948(10) 1.14926(12) 0.38522(14) 0.0565(4) Uani 1 1 d . . . . .
H8_1 H 0.3447 1.1881 0.4430 0.068 Uiso 1 1 calc R U . . .
C9_1 C 0.31272(8) 1.10537(11) 0.30818(13) 0.0502(3) Uani 1 1 d . . . . .
H9_1 H 0.3515 1.1100 0.3057 0.060 Uiso 1 1 calc R U . . .
C10_1 C 0.22199(7) 1.09355(10) -0.01267(11) 0.0413(3) Uani 1 1 d . . . . .
C11_1 C 0.28903(7) 1.04352(10) 0.04641(11) 0.0411(3) Uani 1 1 d . . . . .
C12_1 C 0.34746(8) 1.05632(13) 0.04824(15) 0.0549(4) Uani 1 1 d . . . . .
H12_1 H 0.3482 1.1042 0.0072 0.066 Uiso 1 1 calc R U . . .
C13_1 C 0.40513(8) 0.99689(15) 0.11201(16) 0.0612(4) Uani 1 1 d . . . . .
H13_1 H 0.4455 1.0039 0.1136 0.073 Uiso 1 1 calc R U . . .
C14_1 C 0.40484(7) 0.92816(12) 0.17280(14) 0.0527(4) Uani 1 1 d . . . . .
H14_1 H 0.4440 0.8873 0.2159 0.063 Uiso 1 1 calc R U . . .
C15_1 C 0.34496(6) 0.92117(10) 0.16841(11) 0.0402(3) Uani 1 1 d . . . . .
C16_1 C 0.38116(8) 0.79702(11) 0.30763(13) 0.0521(3) Uani 1 1 d . . . . .
H16_1 H 0.4258 0.7773 0.3275 0.063 Uiso 1 1 calc R U . . .
C17_1 C 0.34973(9) 0.76765(12) 0.35170(13) 0.0558(4) Uani 1 1 d . . . . .
H17_1 H 0.3678 0.7235 0.4081 0.067 Uiso 1 1 calc R U . . .
C18_1 C 0.28487(8) 0.81594(11) 0.29678(12) 0.0470(3) Uani 1 1 d . . . . .
H18_1 H 0.2514 0.8089 0.3108 0.056 Uiso 1 1 calc R U . . .
OA_12 O 0.0281(9) 1.5132(14) -0.4412(13) 0.241(8) Uiso 0.25 1 d D . P A 1
H1A_12 H 0.0722(19) 1.521(7) -0.384(4) 0.361 Uiso 0.25 1 d D U P B 1
H2A_12 H 0.017(4) 1.553(3) -0.491(3) 0.361 Uiso 0.25 1 d D U P C 1
OB_12 O 0.0223(2) 1.3612(4) -0.4015(5) 0.162(2) Uani 0.5 1 d D . P D 2
H1B_12 H 0.017(3) 1.324(2) -0.450(2) 0.243 Uiso 0.5 1 d D U P E 2
H2B_12 H 0.033(3) 1.329(2) -0.3459(19) 0.243 Uiso 0.5 1 d D U P F 2
O_11 O 0.0000 1.2878(2) -0.2500 0.182(2) Uani 1 2 d DS T P . .
H1_11 H 0.0365 1.2509 -0.2123 0.273 Uiso 0.5 1 d D U P . .
H2_11 H -0.0390 1.2522 -0.2901 0.273 Uiso 0.5 1 d D U P . .


_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_1 N5_1 1.9118(12) . ?
Fe1_1 N12_1 1.9124(12) . ?
Fe1_1 N7_1 1.9618(12) . ?
Fe1_1 N14_1 1.9708(12) . ?
Fe1_1 N1_1 1.9782(11) . ?
Fe1_1 N8_1 1.9797(12) . ?
N1_1 N2_1 1.3392(16) . ?
N1_1 C1_1 1.3472(17) . ?
N2_1 N3_1 1.3214(19) . ?
N3_1 N4_1 1.349(2) . ?
N4_1 C1_1 1.3297(18) . ?
N5_1 C6_1 1.3312(17) . ?
N5_1 C2_1 1.3520(16) . ?
N6_1 C7_1 1.3629(18) . ?
N6_1 N7_1 1.3712(16) . ?
N6_1 C6_1 1.3964(17) . ?
N7_1 C9_1 1.3206(18) . ?
N8_1 N9_1 1.3342(16) . ?
N8_1 C10_1 1.3480(17) . ?
N9_1 N10_1 1.3237(19) . ?
N10_1 N11_1 1.3462(19) . ?
N11_1 C10_1 1.3240(19) . ?
N12_1 C15_1 1.3268(17) . ?
N12_1 C11_1 1.3570(18) . ?
N13_1 C16_1 1.3637(19) . ?
N13_1 N14_1 1.3751(15) . ?
N13_1 C15_1 1.3967(19) . ?
N14_1 C18_1 1.3222(19) . ?
C1_1 C2_1 1.4506(19) . ?
C2_1 C3_1 1.3838(18) . ?
C3_1 C4_1 1.389(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.379(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.387(2) . ?
C5_1 H5_1 0.9500 . ?
C7_1 C8_1 1.365(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.399(2) . ?
C8_1 H8_1 0.9500 . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.4547(19) . ?
C11_1 C12_1 1.3850(19) . ?
C12_1 C13_1 1.393(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.377(3) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.3873(19) . ?
C14_1 H14_1 0.9500 . ?
C16_1 C17_1 1.355(3) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.409(2) . ?
C17_1 H17_1 0.9500 . ?
C18_1 H18_1 0.9500 . ?
OA_12 OA_12 1.51(3) 5_584 ?
OA_12 H1A_12 0.8700(11) . ?
OA_12 H2A_12 0.8700(11) . ?
OB_12 H1B_12 0.8699(11) . ?
OB_12 H2B_12 0.8700(10) . ?
O_11 H1_11 0.8716 . ?
O_11 H2_11 0.8981 . ?

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
N5_1 Fe1_1 N12_1 176.22(5) . . ?
N5_1 Fe1_1 N7_1 79.92(5) . . ?
N12_1 Fe1_1 N7_1 96.36(5) . . ?
N5_1 Fe1_1 N14_1 99.07(5) . . ?
N12_1 Fe1_1 N14_1 80.15(5) . . ?
N7_1 Fe1_1 N14_1 89.52(5) . . ?
N5_1 Fe1_1 N1_1 79.85(5) . . ?
N12_1 Fe1_1 N1_1 103.86(5) . . ?
N7_1 Fe1_1 N1_1 159.75(5) . . ?
N14_1 Fe1_1 N1_1 92.78(5) . . ?
N5_1 Fe1_1 N8_1 101.00(5) . . ?
N12_1 Fe1_1 N8_1 79.71(5) . . ?
N7_1 Fe1_1 N8_1 92.30(5) . . ?
N14_1 Fe1_1 N8_1 159.86(5) . . ?
N1_1 Fe1_1 N8_1 92.41(5) . . ?
N2_1 N1_1 C1_1 105.67(11) . . ?
N2_1 N1_1 Fe1_1 140.12(9) . . ?
C1_1 N1_1 Fe1_1 114.21(9) . . ?
N3_1 N2_1 N1_1 108.21(12) . . ?
N2_1 N3_1 N4_1 110.41(12) . . ?
C1_1 N4_1 N3_1 104.39(12) . . ?
C6_1 N5_1 C2_1 120.28(12) . . ?
C6_1 N5_1 Fe1_1 119.45(9) . . ?
C2_1 N5_1 Fe1_1 120.26(9) . . ?
C7_1 N6_1 N7_1 110.96(12) . . ?
C7_1 N6_1 C6_1 132.48(13) . . ?
N7_1 N6_1 C6_1 116.51(11) . . ?
C9_1 N7_1 N6_1 105.50(12) . . ?
C9_1 N7_1 Fe1_1 141.29(11) . . ?
N6_1 N7_1 Fe1_1 112.97(8) . . ?
N9_1 N8_1 C10_1 105.76(12) . . ?
N9_1 N8_1 Fe1_1 139.71(10) . . ?
C10_1 N8_1 Fe1_1 114.52(9) . . ?
N10_1 N9_1 N8_1 107.75(12) . . ?
N9_1 N10_1 N11_1 110.88(12) . . ?
C10_1 N11_1 N10_1 103.99(12) . . ?
C15_1 N12_1 C11_1 120.37(12) . . ?
C15_1 N12_1 Fe1_1 119.04(10) . . ?
C11_1 N12_1 Fe1_1 120.17(9) . . ?
C16_1 N13_1 N14_1 110.69(13) . . ?
C16_1 N13_1 C15_1 132.44(12) . . ?
N14_1 N13_1 C15_1 116.19(11) . . ?
C18_1 N14_1 N13_1 105.39(11) . . ?
C18_1 N14_1 Fe1_1 141.92(10) . . ?
N13_1 N14_1 Fe1_1 112.54(9) . . ?
N4_1 C1_1 N1_1 111.31(12) . . ?
N4_1 C1_1 C2_1 132.48(12) . . ?
N1_1 C1_1 C2_1 116.21(11) . . ?
N5_1 C2_1 C3_1 120.83(13) . . ?
N5_1 C2_1 C1_1 109.47(11) . . ?
C3_1 C2_1 C1_1 129.70(13) . . ?
C2_1 C3_1 C4_1 118.05(14) . . ?
C2_1 C3_1 H3_1 121.0 . . ?
C4_1 C3_1 H3_1 121.0 . . ?
C5_1 C4_1 C3_1 121.28(14) . . ?
C5_1 C4_1 H4_1 119.4 . . ?
C3_1 C4_1 H4_1 119.4 . . ?
C4_1 C5_1 C6_1 117.12(14) . . ?
C4_1 C5_1 H5_1 121.4 . . ?
C6_1 C5_1 H5_1 121.4 . . ?
N5_1 C6_1 C5_1 122.39(13) . . ?
N5_1 C6_1 N6_1 111.09(11) . . ?
C5_1 C6_1 N6_1 126.51(13) . . ?
N6_1 C7_1 C8_1 106.42(14) . . ?
N6_1 C7_1 H7_1 126.8 . . ?
C8_1 C7_1 H7_1 126.8 . . ?
C7_1 C8_1 C9_1 106.29(14) . . ?
C7_1 C8_1 H8_1 126.9 . . ?
C9_1 C8_1 H8_1 126.9 . . ?
N7_1 C9_1 C8_1 110.83(14) . . ?
N7_1 C9_1 H9_1 124.6 . . ?
C8_1 C9_1 H9_1 124.6 . . ?
N11_1 C10_1 N8_1 111.62(12) . . ?
N11_1 C10_1 C11_1 132.50(13) . . ?
N8_1 C10_1 C11_1 115.87(12) . . ?
N12_1 C11_1 C12_1 120.64(13) . . ?
N12_1 C11_1 C10_1 109.31(11) . . ?
C12_1 C11_1 C10_1 130.05(14) . . ?
C11_1 C12_1 C13_1 117.99(16) . . ?
C11_1 C12_1 H12_1 121.0 . . ?
C13_1 C12_1 H12_1 121.0 . . ?
C14_1 C13_1 C12_1 121.31(14) . . ?
C14_1 C13_1 H13_1 119.3 . . ?
C12_1 C13_1 H13_1 119.3 . . ?
C13_1 C14_1 C15_1 117.16(14) . . ?
C13_1 C14_1 H14_1 121.4 . . ?
C15_1 C14_1 H14_1 121.4 . . ?
N12_1 C15_1 C14_1 122.51(14) . . ?
N12_1 C15_1 N13_1 111.86(11) . . ?
C14_1 C15_1 N13_1 125.57(13) . . ?
C17_1 C16_1 N13_1 107.10(14) . . ?
C17_1 C16_1 H16_1 126.4 . . ?
N13_1 C16_1 H16_1 126.4 . . ?
C16_1 C17_1 C18_1 106.02(14) . . ?
C16_1 C17_1 H17_1 127.0 . . ?
C18_1 C17_1 H17_1 127.0 . . ?
N14_1 C18_1 C17_1 110.79(14) . . ?
N14_1 C18_1 H18_1 124.6 . . ?
C17_1 C18_1 H18_1 124.6 . . ?
OA_12 OA_12 H1A_12 152(8) 5_584 . ?
OA_12 OA_12 H2A_12 62(4) 5_584 . ?
H1A_12 OA_12 H2A_12 109.4(3) . . ?
H1B_12 OB_12 H2B_12 109.4(3) . . ?
H1_11 O_11 H2_11 106.9 . . ?

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
C1_1 N1_1 N2_1 N3_1 0.20(15) . . . . ?
Fe1_1 N1_1 N2_1 N3_1 -179.69(11) . . . . ?
N1_1 N2_1 N3_1 N4_1 -0.23(16) . . . . ?
N2_1 N3_1 N4_1 C1_1 0.17(16) . . . . ?
C7_1 N6_1 N7_1 C9_1 0.45(16) . . . . ?
C6_1 N6_1 N7_1 C9_1 -177.26(12) . . . . ?
C7_1 N6_1 N7_1 Fe1_1 176.12(10) . . . . ?
C6_1 N6_1 N7_1 Fe1_1 -1.59(14) . . . . ?
C10_1 N8_1 N9_1 N10_1 0.29(15) . . . . ?
Fe1_1 N8_1 N9_1 N10_1 -178.17(11) . . . . ?
N8_1 N9_1 N10_1 N11_1 -0.11(17) . . . . ?
N9_1 N10_1 N11_1 C10_1 -0.12(17) . . . . ?
C16_1 N13_1 N14_1 C18_1 -0.49(16) . . . . ?
C15_1 N13_1 N14_1 C18_1 -172.29(12) . . . . ?
C16_1 N13_1 N14_1 Fe1_1 176.13(10) . . . . ?
C15_1 N13_1 N14_1 Fe1_1 4.33(14) . . . . ?
N3_1 N4_1 C1_1 N1_1 -0.04(16) . . . . ?
N3_1 N4_1 C1_1 C2_1 179.76(14) . . . . ?
N2_1 N1_1 C1_1 N4_1 -0.09(15) . . . . ?
Fe1_1 N1_1 C1_1 N4_1 179.83(9) . . . . ?
N2_1 N1_1 C1_1 C2_1 -179.94(11) . . . . ?
Fe1_1 N1_1 C1_1 C2_1 -0.01(15) . . . . ?
C6_1 N5_1 C2_1 C3_1 0.2(2) . . . . ?
Fe1_1 N5_1 C2_1 C3_1 -179.53(11) . . . . ?
C6_1 N5_1 C2_1 C1_1 179.56(11) . . . . ?
Fe1_1 N5_1 C2_1 C1_1 -0.17(15) . . . . ?
N4_1 C1_1 C2_1 N5_1 -179.69(14) . . . . ?
N1_1 C1_1 C2_1 N5_1 0.11(17) . . . . ?
N4_1 C1_1 C2_1 C3_1 -0.4(3) . . . . ?
N1_1 C1_1 C2_1 C3_1 179.39(14) . . . . ?
N5_1 C2_1 C3_1 C4_1 1.6(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -177.56(14) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.8(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0(2) . . . . ?
C2_1 N5_1 C6_1 C5_1 -2.1(2) . . . . ?
Fe1_1 N5_1 C6_1 C5_1 177.68(11) . . . . ?
C2_1 N5_1 C6_1 N6_1 177.84(11) . . . . ?
Fe1_1 N5_1 C6_1 N6_1 -2.43(15) . . . . ?
C4_1 C5_1 C6_1 N5_1 1.9(2) . . . . ?
C4_1 C5_1 C6_1 N6_1 -177.97(14) . . . . ?
C7_1 N6_1 C6_1 N5_1 -174.56(14) . . . . ?
N7_1 N6_1 C6_1 N5_1 2.54(16) . . . . ?
C7_1 N6_1 C6_1 C5_1 5.3(2) . . . . ?
N7_1 N6_1 C6_1 C5_1 -177.57(13) . . . . ?
N7_1 N6_1 C7_1 C8_1 -0.44(17) . . . . ?
C6_1 N6_1 C7_1 C8_1 176.78(15) . . . . ?
N6_1 C7_1 C8_1 C9_1 0.25(19) . . . . ?
N6_1 N7_1 C9_1 C8_1 -0.29(18) . . . . ?
Fe1_1 N7_1 C9_1 C8_1 -173.90(13) . . . . ?
C7_1 C8_1 C9_1 N7_1 0.0(2) . . . . ?
N10_1 N11_1 C10_1 N8_1 0.31(17) . . . . ?
N10_1 N11_1 C10_1 C11_1 179.45(15) . . . . ?
N9_1 N8_1 C10_1 N11_1 -0.38(16) . . . . ?
Fe1_1 N8_1 C10_1 N11_1 178.53(10) . . . . ?
N9_1 N8_1 C10_1 C11_1 -179.68(12) . . . . ?
Fe1_1 N8_1 C10_1 C11_1 -0.77(15) . . . . ?
C15_1 N12_1 C11_1 C12_1 -0.5(2) . . . . ?
Fe1_1 N12_1 C11_1 C12_1 172.04(12) . . . . ?
C15_1 N12_1 C11_1 C10_1 -179.94(12) . . . . ?
Fe1_1 N12_1 C11_1 C10_1 -7.40(15) . . . . ?
N11_1 C10_1 C11_1 N12_1 -174.14(15) . . . . ?
N8_1 C10_1 C11_1 N12_1 4.97(17) . . . . ?
N11_1 C10_1 C11_1 C12_1 6.5(3) . . . . ?
N8_1 C10_1 C11_1 C12_1 -174.40(15) . . . . ?
N12_1 C11_1 C12_1 C13_1 1.4(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 -179.28(16) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.9(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.5(3) . . . . ?
C11_1 N12_1 C15_1 C14_1 -1.0(2) . . . . ?
Fe1_1 N12_1 C15_1 C14_1 -173.61(11) . . . . ?
C11_1 N12_1 C15_1 N13_1 176.39(12) . . . . ?
Fe1_1 N12_1 C15_1 N13_1 3.77(15) . . . . ?
C13_1 C14_1 C15_1 N12_1 1.5(2) . . . . ?
C13_1 C14_1 C15_1 N13_1 -175.55(15) . . . . ?
C16_1 N13_1 C15_1 N12_1 -174.80(15) . . . . ?
N14_1 N13_1 C15_1 N12_1 -5.22(17) . . . . ?
C16_1 N13_1 C15_1 C14_1 2.5(3) . . . . ?
N14_1 N13_1 C15_1 C14_1 172.06(14) . . . . ?
N14_1 N13_1 C16_1 C17_1 0.34(18) . . . . ?
C15_1 N13_1 C16_1 C17_1 170.36(15) . . . . ?
N13_1 C16_1 C17_1 C18_1 -0.07(19) . . . . ?
N13_1 N14_1 C18_1 C17_1 0.44(16) . . . . ?
Fe1_1 N14_1 C18_1 C17_1 -174.49(12) . . . . ?
C16_1 C17_1 C18_1 N14_1 -0.24(19) . . . . ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_FeSCO_D_100K
_database_code_depnum_ccdc_archive 'CCDC 1055430'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Fe N14, 1.25H2O'
_chemical_formula_sum            'C18 H14.50 Fe N14 O1.25'
_chemical_formula_weight         502.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3456 0.8265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   23.709(1)
_cell_length_b                   14.472(2)
_cell_length_c                   15.326(49)
_cell_angle_alpha                90
_cell_angle_beta                 127.617(14)
_cell_angle_gamma                90
_cell_volume                     4165(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    773
_cell_measurement_theta_min      1.750
_cell_measurement_theta_max      28.227

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             2052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.737
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.993

_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_factor_muR        0.171
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;

_exptl_absorpt_correction_T_min  0.1220
_exptl_absorpt_correction_T_max  1.4029

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700

_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5222
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.750
_diffrn_reflns_theta_max         28.227
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             5222
_reflns_number_gt                4385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

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

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep3 for Windows - PyMol'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq. Anisotropic thermal motion 
modeling as then been applied to atoms with occupancy greater than
50%. Data have been corrected for absorption as implemented 
in the XABS2 program.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+56.3421P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5222
_refine_ls_number_parameters     339
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1_1 Fe 0.21271(3) 0.96779(4) 0.11658(5) 0.02241(18) Uani 1 1 d . . . . .
N1_1 N 0.14610(17) 0.8770(3) 0.0032(3) 0.0248(7) Uani 1 1 d . . . . .
N2_1 N 0.13918(19) 0.8225(3) -0.0735(3) 0.0293(8) Uani 1 1 d . . . . .
N3_1 N 0.07872(19) 0.7757(3) -0.1232(3) 0.0337(9) Uani 1 1 d . . . . .
N4_1 N 0.04548(19) 0.7980(3) -0.0788(3) 0.0320(8) Uani 1 1 d . . . . .
N5_1 N 0.14150(17) 0.9653(2) 0.1382(3) 0.0238(7) Uani 1 1 d . . . . .
N6_1 N 0.21315(19) 1.0684(3) 0.2728(3) 0.0267(7) Uani 1 1 d . . . . .
N7_1 N 0.25449(18) 1.0558(3) 0.2388(3) 0.0272(8) Uani 1 1 d . . . . .
N8_1 N 0.17680(17) 1.0685(3) 0.0080(3) 0.0240(7) Uani 1 1 d . . . . .
N9_1 N 0.11886(17) 1.1217(3) -0.0550(3) 0.0277(8) Uani 1 1 d . . . . .
N10_1 N 0.12896(18) 1.1768(3) -0.1137(3) 0.0277(8) Uani 1 1 d . . . . .
N11_1 N 0.19320(18) 1.1608(3) -0.0905(3) 0.0282(8) Uani 1 1 d . . . . .
N12_1 N 0.28835(16) 0.9758(2) 0.1051(3) 0.0230(7) Uani 1 1 d . . . . .
N13_1 N 0.33613(17) 0.8596(3) 0.2281(3) 0.0244(7) Uani 1 1 d . . . . .
N14_1 N 0.27590(17) 0.8712(2) 0.2216(3) 0.0238(7) Uani 1 1 d . . . . .
C1_1 C 0.0884(2) 0.8597(3) -0.0014(3) 0.0262(8) Uani 1 1 d . . . . .
C2_1 C 0.0834(2) 0.9107(3) 0.0750(3) 0.0254(8) Uani 1 1 d . . . . .
C3_1 C 0.0309(2) 0.9101(3) 0.0888(3) 0.0283(9) Uani 1 1 d . . . . .
H3_1 H -0.0092 0.8704 0.0459 0.034 Uiso 1 1 calc R U . . .
C4_1 C 0.0382(2) 0.9689(3) 0.1667(3) 0.0296(9) Uani 1 1 d . . . . .
H4_1 H 0.0020 0.9706 0.1759 0.036 Uiso 1 1 calc R U . . .
C5_1 C 0.0975(2) 1.0252(3) 0.2314(4) 0.0303(9) Uani 1 1 d . . . . .
H5_1 H 0.1029 1.0658 0.2848 0.036 Uiso 1 1 calc R U . . .
C6_1 C 0.1487(2) 1.0197(3) 0.2147(3) 0.0251(8) Uani 1 1 d . . . . .
C7_1 C 0.2462(2) 1.1250(3) 0.3627(3) 0.0312(9) Uani 1 1 d . . . . .
H7_1 H 0.2284 1.1446 0.4009 0.037 Uiso 1 1 calc R U . . .
C8_1 C 0.3103(3) 1.1477(3) 0.3864(4) 0.0344(10) Uani 1 1 d . . . . .
H8_1 H 0.3461 1.1858 0.4451 0.041 Uiso 1 1 calc R U . . .
C9_1 C 0.3129(2) 1.1042(3) 0.3082(4) 0.0304(9) Uani 1 1 d . . . . .
H9_1 H 0.3516 1.1087 0.3051 0.036 Uiso 1 1 calc R U . . .
C10_1 C 0.2209(2) 1.0939(3) -0.0154(3) 0.0242(8) Uani 1 1 d . . . . .
C11_1 C 0.2885(2) 1.0441(3) 0.0446(3) 0.0251(8) Uani 1 1 d . . . . .
C12_1 C 0.3477(2) 1.0604(4) 0.0489(4) 0.0356(11) Uani 1 1 d . . . . .
H12_1 H 0.3486 1.1100 0.0091 0.043 Uiso 1 1 calc R U . . .
C13_1 C 0.4056(2) 1.0016(4) 0.1132(5) 0.0405(12) Uani 1 1 d . . . . .
H13_1 H 0.4464 1.0102 0.1159 0.049 Uiso 1 1 calc R U . . .
C14_1 C 0.4053(2) 0.9306(3) 0.1737(4) 0.0331(10) Uani 1 1 d . . . . .
H14_1 H 0.4447 0.8900 0.2171 0.040 Uiso 1 1 calc R U . . .
C15_1 C 0.3449(2) 0.9215(3) 0.1679(3) 0.0249(8) Uani 1 1 d . . . . .
C16_1 C 0.3810(2) 0.7956(3) 0.3069(3) 0.0273(9) Uani 1 1 d . . . . .
H16_1 H 0.4258 0.7763 0.3270 0.033 Uiso 1 1 calc R U . . .
C17_1 C 0.3487(2) 0.7649(3) 0.3510(4) 0.0304(9) Uani 1 1 d . . . . .
H17_1 H 0.3665 0.7200 0.4074 0.036 Uiso 1 1 calc R U . . .
C18_1 C 0.2837(2) 0.8135(3) 0.2960(4) 0.0284(9) Uani 1 1 d . . . . .
H18_1 H 0.2502 0.8061 0.3102 0.034 Uiso 1 1 calc R U . . .
OA_12 O 0.0393(9) 1.5275(13) -0.4268(14) 0.051(4) Uiso 0.25 1 d D . P A 1
H1A_12 H 0.015(9) 1.555(17) -0.410(14) 0.077 Uiso 0.25 1 d D U P B 1
H2A_12 H 0.015(9) 1.527(18) -0.498(2) 0.077 Uiso 0.25 1 d D U P C 1
OB_12 O 0.0268(4) 1.3437(6) -0.4141(9) 0.065(3) Uani 0.5 1 d D . P D 2
H1B_12 H 0.023(8) 1.386(9) -0.378(9) 0.098 Uiso 0.5 1 d D U P E 2
H2B_12 H -0.007(6) 1.350(11) -0.484(2) 0.098 Uiso 0.5 1 d D U P F 2
O_11 O -0.0023(8) 1.2874(5) -0.2274(10) 0.054(4) Uani 0.5 1 d D . P . .
H1_11 H 0.030(5) 1.245(7) -0.204(12) 0.082 Uiso 0.5 1 d D U P . .
H2_11 H -0.044(3) 1.263(10) -0.277(11) 0.082 Uiso 0.5 1 d D U P . .


_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_1 N5_1 1.909(4) . ?
Fe1_1 N12_1 1.910(3) . ?
Fe1_1 N14_1 1.961(4) . ?
Fe1_1 N7_1 1.962(5) . ?
Fe1_1 N8_1 1.972(5) . ?
Fe1_1 N1_1 1.973(4) . ?
N1_1 N2_1 1.340(6) . ?
N1_1 C1_1 1.350(5) . ?
N2_1 N3_1 1.327(5) . ?
N3_1 N4_1 1.356(6) . ?
N4_1 C1_1 1.329(6) . ?
N5_1 C6_1 1.333(6) . ?
N5_1 C2_1 1.354(5) . ?
N6_1 C7_1 1.366(6) . ?
N6_1 N7_1 1.374(5) . ?
N6_1 C6_1 1.400(5) . ?
N7_1 C9_1 1.319(5) . ?
N8_1 N9_1 1.339(5) . ?
N8_1 C10_1 1.348(5) . ?
N9_1 N10_1 1.329(6) . ?
N10_1 N11_1 1.357(5) . ?
N11_1 C10_1 1.331(6) . ?
N12_1 C15_1 1.328(5) . ?
N12_1 C11_1 1.356(6) . ?
N13_1 C16_1 1.371(5) . ?
N13_1 N14_1 1.380(5) . ?
N13_1 C15_1 1.390(6) . ?
N14_1 C18_1 1.332(6) . ?
C1_1 C2_1 1.449(7) . ?
C2_1 C3_1 1.383(6) . ?
C3_1 C4_1 1.389(7) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.387(6) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.387(6) . ?
C5_1 H5_1 0.9500 . ?
C7_1 C8_1 1.368(7) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.389(7) . ?
C8_1 H8_1 0.9500 . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.460(5) . ?
C11_1 C12_1 1.385(6) . ?
C12_1 C13_1 1.390(7) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.387(7) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.386(6) . ?
C14_1 H14_1 0.9500 . ?
C16_1 C17_1 1.368(7) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.411(6) . ?
C17_1 H17_1 0.9500 . ?
C18_1 H18_1 0.9500 . ?
OA_12 H1A_12 0.871(10) . ?
OA_12 H2A_12 0.871(11) . ?
OB_12 H1B_12 0.868(10) . ?
OB_12 H2B_12 0.868(11) . ?
O_11 O_11 0.77(2) 2_554 ?
O_11 H1_11 0.871(10) . ?
O_11 H2_11 0.871(10) . ?

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
N5_1 Fe1_1 N12_1 175.60(15) . . ?
N5_1 Fe1_1 N14_1 99.1(2) . . ?
N12_1 Fe1_1 N14_1 80.16(19) . . ?
N5_1 Fe1_1 N7_1 80.3(2) . . ?
N12_1 Fe1_1 N7_1 95.38(19) . . ?
N14_1 Fe1_1 N7_1 89.5(2) . . ?
N5_1 Fe1_1 N8_1 100.83(18) . . ?
N12_1 Fe1_1 N8_1 79.84(17) . . ?
N14_1 Fe1_1 N8_1 159.99(15) . . ?
N7_1 Fe1_1 N8_1 91.8(2) . . ?
N5_1 Fe1_1 N1_1 79.8(2) . . ?
N12_1 Fe1_1 N1_1 104.5(2) . . ?
N14_1 Fe1_1 N1_1 92.75(18) . . ?
N7_1 Fe1_1 N1_1 160.06(16) . . ?
N8_1 Fe1_1 N1_1 92.8(2) . . ?
N2_1 N1_1 C1_1 105.6(4) . . ?
N2_1 N1_1 Fe1_1 140.2(3) . . ?
C1_1 N1_1 Fe1_1 114.2(3) . . ?
N3_1 N2_1 N1_1 108.3(4) . . ?
N2_1 N3_1 N4_1 110.3(4) . . ?
C1_1 N4_1 N3_1 104.2(4) . . ?
C6_1 N5_1 C2_1 120.1(4) . . ?
C6_1 N5_1 Fe1_1 119.3(3) . . ?
C2_1 N5_1 Fe1_1 120.6(3) . . ?
C7_1 N6_1 N7_1 111.0(4) . . ?
C7_1 N6_1 C6_1 132.5(4) . . ?
N7_1 N6_1 C6_1 116.5(4) . . ?
C9_1 N7_1 N6_1 105.4(4) . . ?
C9_1 N7_1 Fe1_1 141.6(3) . . ?
N6_1 N7_1 Fe1_1 112.7(3) . . ?
N9_1 N8_1 C10_1 105.8(4) . . ?
N9_1 N8_1 Fe1_1 139.3(3) . . ?
C10_1 N8_1 Fe1_1 114.9(3) . . ?
N10_1 N9_1 N8_1 107.7(4) . . ?
N9_1 N10_1 N11_1 111.0(3) . . ?
C10_1 N11_1 N10_1 103.5(4) . . ?
C15_1 N12_1 C11_1 120.3(4) . . ?
C15_1 N12_1 Fe1_1 119.1(3) . . ?
C11_1 N12_1 Fe1_1 120.0(3) . . ?
C16_1 N13_1 N14_1 110.9(4) . . ?
C16_1 N13_1 C15_1 132.2(4) . . ?
N14_1 N13_1 C15_1 116.2(3) . . ?
C18_1 N14_1 N13_1 105.3(3) . . ?
C18_1 N14_1 Fe1_1 141.9(3) . . ?
N13_1 N14_1 Fe1_1 112.6(3) . . ?
N4_1 C1_1 N1_1 111.7(4) . . ?
N4_1 C1_1 C2_1 131.9(4) . . ?
N1_1 C1_1 C2_1 116.4(4) . . ?
N5_1 C2_1 C3_1 120.8(4) . . ?
N5_1 C2_1 C1_1 109.0(4) . . ?
C3_1 C2_1 C1_1 130.2(4) . . ?
C2_1 C3_1 C4_1 118.5(4) . . ?
C2_1 C3_1 H3_1 120.8 . . ?
C4_1 C3_1 H3_1 120.8 . . ?
C5_1 C4_1 C3_1 120.9(4) . . ?
C5_1 C4_1 H4_1 119.6 . . ?
C3_1 C4_1 H4_1 119.6 . . ?
C4_1 C5_1 C6_1 117.1(4) . . ?
C4_1 C5_1 H5_1 121.5 . . ?
C6_1 C5_1 H5_1 121.5 . . ?
N5_1 C6_1 C5_1 122.6(4) . . ?
N5_1 C6_1 N6_1 111.2(4) . . ?
C5_1 C6_1 N6_1 126.2(4) . . ?
N6_1 C7_1 C8_1 105.8(4) . . ?
N6_1 C7_1 H7_1 127.1 . . ?
C8_1 C7_1 H7_1 127.1 . . ?
C7_1 C8_1 C9_1 106.9(4) . . ?
C7_1 C8_1 H8_1 126.6 . . ?
C9_1 C8_1 H8_1 126.6 . . ?
N7_1 C9_1 C8_1 110.9(4) . . ?
N7_1 C9_1 H9_1 124.5 . . ?
C8_1 C9_1 H9_1 124.5 . . ?
N11_1 C10_1 N8_1 112.1(4) . . ?
N11_1 C10_1 C11_1 132.6(4) . . ?
N8_1 C10_1 C11_1 115.4(4) . . ?
N12_1 C11_1 C12_1 121.1(4) . . ?
N12_1 C11_1 C10_1 109.4(3) . . ?
C12_1 C11_1 C10_1 129.5(4) . . ?
C11_1 C12_1 C13_1 117.7(5) . . ?
C11_1 C12_1 H12_1 121.2 . . ?
C13_1 C12_1 H12_1 121.2 . . ?
C14_1 C13_1 C12_1 121.4(4) . . ?
C14_1 C13_1 H13_1 119.3 . . ?
C12_1 C13_1 H13_1 119.3 . . ?
C13_1 C14_1 C15_1 117.0(4) . . ?
C13_1 C14_1 H14_1 121.5 . . ?
C15_1 C14_1 H14_1 121.5 . . ?
N12_1 C15_1 C14_1 122.5(4) . . ?
N12_1 C15_1 N13_1 111.7(4) . . ?
C14_1 C15_1 N13_1 125.8(4) . . ?
C17_1 C16_1 N13_1 106.7(4) . . ?
C17_1 C16_1 H16_1 126.6 . . ?
N13_1 C16_1 H16_1 126.6 . . ?
C16_1 C17_1 C18_1 106.2(4) . . ?
C16_1 C17_1 H17_1 126.9 . . ?
C18_1 C17_1 H17_1 126.9 . . ?
N14_1 C18_1 C17_1 110.8(4) . . ?
N14_1 C18_1 H18_1 124.6 . . ?
C17_1 C18_1 H18_1 124.6 . . ?
H1A_12 OA_12 H2A_12 109(3) . . ?
H1B_12 OB_12 H2B_12 110(3) . . ?
O_11 O_11 H1_11 78(10) 2_554 . ?
O_11 O_11 H2_11 86(10) 2_554 . ?
H1_11 O_11 H2_11 108(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_1 N1_1 N2_1 N3_1 1.1(4) . . . . ?
Fe1_1 N1_1 N2_1 N3_1 179.4(3) . . . . ?
N1_1 N2_1 N3_1 N4_1 -0.7(5) . . . . ?
N2_1 N3_1 N4_1 C1_1 0.1(5) . . . . ?
C7_1 N6_1 N7_1 C9_1 0.4(5) . . . . ?
C6_1 N6_1 N7_1 C9_1 -177.0(4) . . . . ?
C7_1 N6_1 N7_1 Fe1_1 175.8(3) . . . . ?
C6_1 N6_1 N7_1 Fe1_1 -1.6(4) . . . . ?
C10_1 N8_1 N9_1 N10_1 -0.1(4) . . . . ?
Fe1_1 N8_1 N9_1 N10_1 -178.4(3) . . . . ?
N8_1 N9_1 N10_1 N11_1 0.2(5) . . . . ?
N9_1 N10_1 N11_1 C10_1 -0.1(5) . . . . ?
C16_1 N13_1 N14_1 C18_1 -0.5(4) . . . . ?
C15_1 N13_1 N14_1 C18_1 -171.8(4) . . . . ?
C16_1 N13_1 N14_1 Fe1_1 176.4(3) . . . . ?
C15_1 N13_1 N14_1 Fe1_1 5.1(4) . . . . ?
N3_1 N4_1 C1_1 N1_1 0.6(5) . . . . ?
N3_1 N4_1 C1_1 C2_1 179.5(4) . . . . ?
N2_1 N1_1 C1_1 N4_1 -1.1(5) . . . . ?
Fe1_1 N1_1 C1_1 N4_1 -179.9(3) . . . . ?
N2_1 N1_1 C1_1 C2_1 179.8(4) . . . . ?
Fe1_1 N1_1 C1_1 C2_1 1.0(5) . . . . ?
C6_1 N5_1 C2_1 C3_1 -0.2(6) . . . . ?
Fe1_1 N5_1 C2_1 C3_1 -178.6(3) . . . . ?
C6_1 N5_1 C2_1 C1_1 179.5(4) . . . . ?
Fe1_1 N5_1 C2_1 C1_1 1.1(5) . . . . ?
N4_1 C1_1 C2_1 N5_1 179.8(4) . . . . ?
N1_1 C1_1 C2_1 N5_1 -1.3(5) . . . . ?
N4_1 C1_1 C2_1 C3_1 -0.6(8) . . . . ?
N1_1 C1_1 C2_1 C3_1 178.3(4) . . . . ?
N5_1 C2_1 C3_1 C4_1 1.9(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 -177.8(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.7(7) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.2(6) . . . . ?
C2_1 N5_1 C6_1 C5_1 -1.8(6) . . . . ?
Fe1_1 N5_1 C6_1 C5_1 176.7(3) . . . . ?
C2_1 N5_1 C6_1 N6_1 178.3(4) . . . . ?
Fe1_1 N5_1 C6_1 N6_1 -3.3(5) . . . . ?
C4_1 C5_1 C6_1 N5_1 1.9(6) . . . . ?
C4_1 C5_1 C6_1 N6_1 -178.1(4) . . . . ?
C7_1 N6_1 C6_1 N5_1 -173.6(4) . . . . ?
N7_1 N6_1 C6_1 N5_1 3.1(5) . . . . ?
C7_1 N6_1 C6_1 C5_1 6.4(7) . . . . ?
N7_1 N6_1 C6_1 C5_1 -176.9(4) . . . . ?
N7_1 N6_1 C7_1 C8_1 -0.7(5) . . . . ?
C6_1 N6_1 C7_1 C8_1 176.1(4) . . . . ?
N6_1 C7_1 C8_1 C9_1 0.7(5) . . . . ?
N6_1 N7_1 C9_1 C8_1 0.1(5) . . . . ?
Fe1_1 N7_1 C9_1 C8_1 -173.1(4) . . . . ?
C7_1 C8_1 C9_1 N7_1 -0.5(6) . . . . ?
N10_1 N11_1 C10_1 N8_1 0.1(5) . . . . ?
N10_1 N11_1 C10_1 C11_1 180.0(4) . . . . ?
N9_1 N8_1 C10_1 N11_1 0.0(5) . . . . ?
Fe1_1 N8_1 C10_1 N11_1 178.8(3) . . . . ?
N9_1 N8_1 C10_1 C11_1 -179.9(3) . . . . ?
Fe1_1 N8_1 C10_1 C11_1 -1.1(5) . . . . ?
C15_1 N12_1 C11_1 C12_1 -1.5(6) . . . . ?
Fe1_1 N12_1 C11_1 C12_1 169.7(4) . . . . ?
C15_1 N12_1 C11_1 C10_1 -179.2(4) . . . . ?
Fe1_1 N12_1 C11_1 C10_1 -8.0(4) . . . . ?
N11_1 C10_1 C11_1 N12_1 -174.3(4) . . . . ?
N8_1 C10_1 C11_1 N12_1 5.6(5) . . . . ?
N11_1 C10_1 C11_1 C12_1 8.2(8) . . . . ?
N8_1 C10_1 C11_1 C12_1 -171.9(5) . . . . ?
N12_1 C11_1 C12_1 C13_1 2.8(7) . . . . ?
C10_1 C11_1 C12_1 C13_1 -179.9(5) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.7(8) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.6(8) . . . . ?
C11_1 N12_1 C15_1 C14_1 -1.1(6) . . . . ?
Fe1_1 N12_1 C15_1 C14_1 -172.4(3) . . . . ?
C11_1 N12_1 C15_1 N13_1 176.5(4) . . . . ?
Fe1_1 N12_1 C15_1 N13_1 5.2(5) . . . . ?
C13_1 C14_1 C15_1 N12_1 2.1(7) . . . . ?
C13_1 C14_1 C15_1 N13_1 -175.1(4) . . . . ?
C16_1 N13_1 C15_1 N12_1 -175.6(4) . . . . ?
N14_1 N13_1 C15_1 N12_1 -6.6(5) . . . . ?
C16_1 N13_1 C15_1 C14_1 1.9(7) . . . . ?
N14_1 N13_1 C15_1 C14_1 170.9(4) . . . . ?
N14_1 N13_1 C16_1 C17_1 0.6(5) . . . . ?
C15_1 N13_1 C16_1 C17_1 170.0(4) . . . . ?
N13_1 C16_1 C17_1 C18_1 -0.4(5) . . . . ?
N13_1 N14_1 C18_1 C17_1 0.3(5) . . . . ?
Fe1_1 N14_1 C18_1 C17_1 -175.1(4) . . . . ?
C16_1 C17_1 C18_1 N14_1 0.1(5) . . . . ?

_refine_diff_density_max         1.002
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.126
####################################################################### 
# 
# 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_FeSCO_M_300K
_database_code_depnum_ccdc_archive 'CCDC 1055431'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Fe N14, 1.25CH4O'
_chemical_formula_sum            'C19.25 H17 Fe N14 O1.25'
_chemical_formula_weight         520.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3456 0.8265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   24.495(16)
_cell_length_b                   14.671(3)
_cell_length_c                   16.712(9)
_cell_angle_alpha                90
_cell_angle_beta                 131.374(24)
_cell_angle_gamma                90
_cell_volume                     4507(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    976
_cell_measurement_theta_min      1.749
_cell_measurement_theta_max      28.226

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             2132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.684
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.700


_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11149
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.749
_diffrn_reflns_theta_max         28.226
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             5675
_reflns_number_gt                5025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

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

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep3 for Windows - PyMol'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq. Anisotropic thermal motion 
modeling as then been applied to atoms with occupancy greater than
50%. Restrain on bond lenghts and angles (DFIX and DANG) have been 
used for solvent molecules, which show disorder.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+0.2650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0081(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5675
_refine_ls_number_parameters     341
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.20258(2) 0.99129(2) 0.12162(2) 0.04526(9) Uani 1 1 d . . . . .
N1 N 0.12327(5) 0.89158(7) -0.00023(8) 0.0489(2) Uani 1 1 d . . . . .
N2 N 0.10989(7) 0.83843(9) -0.07698(9) 0.0590(3) Uani 1 1 d . . . . .
N3 N 0.05525(7) 0.78406(9) -0.11317(9) 0.0657(3) Uani 1 1 d . . . . .
N4 N 0.03159(6) 0.79981(9) -0.06169(9) 0.0618(3) Uani 1 1 d . . . . .
N5 N 0.12496(5) 0.97476(7) 0.14108(8) 0.0440(2) Uani 1 1 d . . . . .
N6 N 0.18882(6) 1.08297(7) 0.27055(8) 0.0495(2) Uani 1 1 d . . . . .
N7 N 0.23440(6) 1.08482(7) 0.25030(9) 0.0535(2) Uani 1 1 d . . . . .
N8 N 0.18207(5) 1.09230(7) 0.01026(8) 0.0507(2) Uani 1 1 d . . . . .
N9 N 0.13215(6) 1.15493(8) -0.05826(9) 0.0578(3) Uani 1 1 d . . . . .
N10 N 0.14966(7) 1.18837(9) -0.11133(10) 0.0633(3) Uani 1 1 d . . . . .
N11 N 0.21061(7) 1.14891(9) -0.08005(10) 0.0623(3) Uani 1 1 d . . . . .
N12 N 0.29076(5) 0.97655(7) 0.12336(8) 0.0459(2) Uani 1 1 d . . . . .
N13 N 0.33589(5) 0.86862(7) 0.25140(8) 0.0493(2) Uani 1 1 d . . . . .
N14 N 0.27702(5) 0.88684(7) 0.24144(8) 0.0487(2) Uani 1 1 d . . . . .
C1 C 0.07423(6) 0.86642(8) 0.00651(9) 0.0485(2) Uani 1 1 d . . . . .
C2 C 0.07115(6) 0.91285(8) 0.08065(9) 0.0470(2) Uani 1 1 d . . . . .
C3 C 0.01953(7) 0.90015(10) 0.08992(11) 0.0590(3) Uani 1 1 d . . . . .
H3 H -0.0181 0.8564 0.0473 0.071 Uiso 1 1 calc R U . . .
C4 C 0.02419(8) 0.95279(12) 0.16279(12) 0.0647(3) Uani 1 1 d . . . . .
H4 H -0.0109 0.9452 0.1701 0.078 Uiso 1 1 calc R U . . .
C5 C 0.07900(8) 1.01632(10) 0.22524(12) 0.0581(3) Uani 1 1 d . . . . .
H5 H 0.0823 1.0533 0.2750 0.070 Uiso 1 1 calc R U . . .
C6 C 0.12911(6) 1.02340(8) 0.21155(9) 0.0455(2) Uani 1 1 d . . . . .
C7 C 0.21177(9) 1.14087(10) 0.35109(10) 0.0620(3) Uani 1 1 d . . . . .
H7 H 0.1890 1.1511 0.3793 0.074 Uiso 1 1 calc R U . . .
C8 C 0.27275(10) 1.18088(11) 0.38319(12) 0.0731(4) Uani 1 1 d . . . . .
H8 H 0.3015 1.2249 0.4382 0.088 Uiso 1 1 calc R U . . .
C9 C 0.28542(8) 1.14470(11) 0.31931(12) 0.0658(3) Uani 1 1 d . . . . .
H9 H 0.3253 1.1609 0.3247 0.079 Uiso 1 1 calc R U . . .
C10 C 0.22941(6) 1.09070(8) -0.00487(9) 0.0490(2) Uani 1 1 d . . . . .
C11 C 0.29105(6) 1.02784(9) 0.05716(10) 0.0489(2) Uani 1 1 d . . . . .
C12 C 0.34452(9) 1.01736(12) 0.05107(14) 0.0645(4) Uani 1 1 d . . . . .
H12 H 0.3451 1.0547 0.0052 0.077 Uiso 1 1 calc R U . . .
C13 C 0.39715(8) 0.95078(13) 0.11400(14) 0.0697(4) Uani 1 1 d . . . . .
H13 H 0.4338 0.9419 0.1103 0.084 Uiso 1 1 calc R U . . .
C14 C 0.39708(7) 0.89717(10) 0.18203(12) 0.0600(3) Uani 1 1 d . . . . .
H14 H 0.4324 0.8509 0.2247 0.072 Uiso 1 1 calc R U . . .
C15 C 0.34238(6) 0.91482(8) 0.18448(9) 0.0476(2) Uani 1 1 d . . . . .
C16 C 0.38168(7) 0.80839(10) 0.33226(11) 0.0612(3) Uani 1 1 d . . . . .
H16 H 0.4261 0.7853 0.3544 0.073 Uiso 1 1 calc R U . . .
C17 C 0.35160(8) 0.78776(11) 0.37505(12) 0.0664(3) Uani 1 1 d . . . . .
H17 H 0.3706 0.7477 0.4329 0.080 Uiso 1 1 calc R U . . .
C18 C 0.28673(8) 0.83773(10) 0.31614(11) 0.0584(3) Uani 1 1 d . . . . .
H18 H 0.2540 0.8364 0.3284 0.070 Uiso 1 1 calc R U . . .
O_12 O 0.0528(6) 1.4774(9) -0.3696(7) 0.205(5) Uiso 0.25 1 d D . P . .
HO_12 H 0.1055(7) 1.481(11) -0.3191(15) 0.308 Uiso 0.25 1 d D U P . .
C_12 C 0.0250(4) 1.4671(7) -0.4749(6) 0.149(5) Uiso 0.25 1 d D . P . .
H3_12 H 0.0349(12) 1.3999(9) -0.4869(12) 0.223 Uiso 0.25 1 d D U P . .
H2_12 H -0.0321(4) 1.4791(15) -0.5312(8) 0.223 Uiso 0.25 1 d D U P . .
H1_12 H 0.0504(8) 1.5142(12) -0.4901(10) 0.223 Uiso 0.25 1 d D U P . .
O_11 O 0.10247(4) 1.32488(9) -0.26963(10) 0.1654(9) Uani 1 1 d D . . . .
HO_11 H 0.1252(4) 1.2870(19) -0.2071(15) 0.248 Uiso 1 1 d D U . . .
C_11 C 0.02733(5) 1.33573(6) -0.32692(7) 0.298(4) Uani 1 1 d D . . . .
H3_11 H 0.0069 1.2790 -0.3139 0.447 Uiso 1 1 d D U . . .
H2_11 H 0.0179 1.3959 -0.3021 0.447 Uiso 1 1 d D U . . .
H1_11 H -0.0024 1.3408 -0.4102 0.447 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 2.1440(16) . ?
Fe1 N12 2.1519(17) . ?
Fe1 N8 2.1623(13) . ?
Fe1 N1 2.1981(13) . ?
Fe1 N14 2.2037(12) . ?
Fe1 N7 2.2134(14) . ?
N1 C1 1.3306(17) . ?
N1 N2 1.3436(16) . ?
N2 N3 1.3128(19) . ?
N3 N4 1.3372(18) . ?
N4 C1 1.3308(16) . ?
N5 C6 1.3222(17) . ?
N5 C2 1.3501(15) . ?
N6 C7 1.3597(17) . ?
N6 N7 1.3643(16) . ?
N6 C6 1.4030(17) . ?
N7 C9 1.3261(18) . ?
N8 C10 1.3406(17) . ?
N8 N9 1.3416(16) . ?
N9 N10 1.3092(18) . ?
N10 N11 1.3438(19) . ?
N11 C10 1.3248(18) . ?
N12 C15 1.3248(16) . ?
N12 C11 1.3419(17) . ?
N13 C16 1.3643(17) . ?
N13 N14 1.3644(16) . ?
N13 C15 1.4035(17) . ?
N14 C18 1.3197(18) . ?
C1 C2 1.4588(17) . ?
C2 C3 1.3844(18) . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C7 C8 1.343(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.4614(19) . ?
C11 C12 1.388(2) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3917(18) . ?
C14 H14 0.9500 . ?
C16 C17 1.357(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O_12 C_12 1.4151(13) . ?
O_12 HO_12 0.9700(14) . ?
C_12 C_12 1.333(18) 5_584 ?
C_12 H3_12 1.0651(10) . ?
C_12 H2_12 1.0651(12) . ?
C_12 H1_12 1.0652(10) . ?
O_11 C_11 1.4143(14) . ?
O_11 HO_11 0.9701(11) . ?
C_11 H3_11 1.0656 . ?
C_11 H2_11 1.0651 . ?
C_11 H1_11 1.0653 . ?

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
N5 Fe1 N12 165.81(4) . . ?
N5 Fe1 N8 118.90(4) . . ?
N12 Fe1 N8 74.96(5) . . ?
N5 Fe1 N1 74.68(6) . . ?
N12 Fe1 N1 102.14(6) . . ?
N8 Fe1 N1 95.65(5) . . ?
N5 Fe1 N14 93.88(6) . . ?
N12 Fe1 N14 72.39(5) . . ?
N8 Fe1 N14 147.20(5) . . ?
N1 Fe1 N14 94.17(6) . . ?
N5 Fe1 N7 72.59(5) . . ?
N12 Fe1 N7 110.09(5) . . ?
N8 Fe1 N7 98.26(6) . . ?
N1 Fe1 N7 147.22(4) . . ?
N14 Fe1 N7 89.98(5) . . ?
C1 N1 N2 104.82(10) . . ?
C1 N1 Fe1 113.62(9) . . ?
N2 N1 Fe1 141.19(9) . . ?
N3 N2 N1 108.86(11) . . ?
N2 N3 N4 110.00(11) . . ?
C1 N4 N3 104.45(12) . . ?
C6 N5 C2 119.45(11) . . ?
C6 N5 Fe1 121.34(8) . . ?
C2 N5 Fe1 119.20(9) . . ?
C7 N6 N7 111.24(11) . . ?
C7 N6 C6 129.92(12) . . ?
N7 N6 C6 118.81(11) . . ?
C9 N7 N6 104.65(13) . . ?
C9 N7 Fe1 141.25(11) . . ?
N6 N7 Fe1 114.10(8) . . ?
C10 N8 N9 105.37(11) . . ?
C10 N8 Fe1 114.37(8) . . ?
N9 N8 Fe1 140.01(9) . . ?
N10 N9 N8 108.24(12) . . ?
N9 N10 N11 110.63(11) . . ?
C10 N11 N10 104.30(11) . . ?
C15 N12 C11 119.78(11) . . ?
C15 N12 Fe1 121.13(9) . . ?
C11 N12 Fe1 119.00(8) . . ?
C16 N13 N14 110.99(11) . . ?
C16 N13 C15 130.55(12) . . ?
N14 N13 C15 118.38(10) . . ?
C18 N14 N13 105.23(10) . . ?
C18 N14 Fe1 139.70(9) . . ?
N13 N14 Fe1 114.84(8) . . ?
N1 C1 N4 111.86(12) . . ?
N1 C1 C2 119.91(11) . . ?
N4 C1 C2 128.20(12) . . ?
N5 C2 C3 121.27(12) . . ?
N5 C2 C1 112.12(10) . . ?
C3 C2 C1 126.59(11) . . ?
C4 C3 C2 118.30(13) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C5 C4 C3 121.07(13) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 116.61(13) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 H5 121.7 . . ?
N5 C6 C5 123.27(12) . . ?
N5 C6 N6 113.14(11) . . ?
C5 C6 N6 123.59(12) . . ?
C8 C7 N6 106.95(14) . . ?
C8 C7 H7 126.5 . . ?
N6 C7 H7 126.5 . . ?
C7 C8 C9 106.17(13) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 H8 126.9 . . ?
N7 C9 C8 110.99(15) . . ?
N7 C9 H9 124.5 . . ?
C8 C9 H9 124.5 . . ?
N11 C10 N8 111.46(11) . . ?
N11 C10 C11 128.91(11) . . ?
N8 C10 C11 119.62(12) . . ?
N12 C11 C12 121.20(13) . . ?
N12 C11 C10 111.88(11) . . ?
C12 C11 C10 126.91(13) . . ?
C11 C12 C13 118.09(15) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C14 C13 C12 121.16(13) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 116.27(13) . . ?
C13 C14 H14 121.9 . . ?
C15 C14 H14 121.9 . . ?
N12 C15 C14 123.45(12) . . ?
N12 C15 N13 113.05(10) . . ?
C14 C15 N13 123.49(11) . . ?
C17 C16 N13 106.81(13) . . ?
C17 C16 H16 126.6 . . ?
N13 C16 H16 126.6 . . ?
C16 C17 C18 105.76(13) . . ?
C16 C17 H17 127.1 . . ?
C18 C17 H17 127.1 . . ?
N14 C18 C17 111.21(13) . . ?
N14 C18 H18 124.4 . . ?
C17 C18 H18 124.4 . . ?
C_12 O_12 HO_12 110.84(15) . . ?
C_12 C_12 O_12 101.0(11) 5_584 . ?
C_12 C_12 H3_12 141.3(11) 5_584 . ?
O_12 C_12 H3_12 110.53(11) . . ?
C_12 C_12 H2_12 36.8(12) 5_584 . ?
O_12 C_12 H2_12 110.52(11) . . ?
H3_12 C_12 H2_12 108.40(12) . . ?
C_12 C_12 H1_12 79.6(13) 5_584 . ?
O_12 C_12 H1_12 110.52(11) . . ?
H3_12 C_12 H1_12 108.40(12) . . ?
H2_12 C_12 H1_12 108.40(12) . . ?
C_11 O_11 HO_11 110.89(14) . . ?
O_11 C_11 H3_11 110.6 . . ?
O_11 C_11 H2_11 110.5 . . ?
H3_11 C_11 H2_11 108.4 . . ?
O_11 C_11 H1_11 110.6 . . ?
H3_11 C_11 H1_11 108.3 . . ?
H2_11 C_11 H1_11 108.4 . . ?

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 -0.28(14) . . . . ?
Fe1 N1 N2 N3 171.69(10) . . . . ?
N1 N2 N3 N4 -0.05(16) . . . . ?
N2 N3 N4 C1 0.35(16) . . . . ?
C7 N6 N7 C9 -0.12(14) . . . . ?
C6 N6 N7 C9 -178.38(11) . . . . ?
C7 N6 N7 Fe1 179.21(8) . . . . ?
C6 N6 N7 Fe1 0.95(13) . . . . ?
C10 N8 N9 N10 0.10(14) . . . . ?
Fe1 N8 N9 N10 -173.35(10) . . . . ?
N8 N9 N10 N11 0.30(16) . . . . ?
N9 N10 N11 C10 -0.57(16) . . . . ?
C16 N13 N14 C18 -0.05(14) . . . . ?
C15 N13 N14 C18 -177.26(11) . . . . ?
C16 N13 N14 Fe1 175.56(8) . . . . ?
C15 N13 N14 Fe1 -1.66(13) . . . . ?
N2 N1 C1 N4 0.52(14) . . . . ?
Fe1 N1 C1 N4 -174.00(8) . . . . ?
N2 N1 C1 C2 -177.91(10) . . . . ?
Fe1 N1 C1 C2 7.58(14) . . . . ?
N3 N4 C1 N1 -0.54(15) . . . . ?
N3 N4 C1 C2 177.72(12) . . . . ?
C6 N5 C2 C3 0.94(18) . . . . ?
Fe1 N5 C2 C3 -179.60(10) . . . . ?
C6 N5 C2 C1 179.24(10) . . . . ?
Fe1 N5 C2 C1 -1.30(13) . . . . ?
N1 C1 C2 N5 -4.38(16) . . . . ?
N4 C1 C2 N5 177.48(12) . . . . ?
N1 C1 C2 C3 173.82(12) . . . . ?
N4 C1 C2 C3 -4.3(2) . . . . ?
N5 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C3 C4 -177.90(13) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C2 N5 C6 C5 -2.00(18) . . . . ?
Fe1 N5 C6 C5 178.56(9) . . . . ?
C2 N5 C6 N6 178.28(10) . . . . ?
Fe1 N5 C6 N6 -1.16(13) . . . . ?
C4 C5 C6 N5 1.9(2) . . . . ?
C4 C5 C6 N6 -178.44(12) . . . . ?
C7 N6 C6 N5 -177.82(12) . . . . ?
N7 N6 C6 N5 0.07(15) . . . . ?
C7 N6 C6 C5 2.5(2) . . . . ?
N7 N6 C6 C5 -179.65(11) . . . . ?
N7 N6 C7 C8 0.18(15) . . . . ?
C6 N6 C7 C8 178.20(12) . . . . ?
N6 C7 C8 C9 -0.16(17) . . . . ?
N6 N7 C9 C8 0.01(16) . . . . ?
Fe1 N7 C9 C8 -179.02(11) . . . . ?
C7 C8 C9 N7 0.10(18) . . . . ?
N10 N11 C10 N8 0.64(15) . . . . ?
N10 N11 C10 C11 179.16(12) . . . . ?
N9 N8 C10 N11 -0.48(14) . . . . ?
Fe1 N8 C10 N11 174.91(9) . . . . ?
N9 N8 C10 C11 -179.15(11) . . . . ?
Fe1 N8 C10 C11 -3.76(14) . . . . ?
C15 N12 C11 C12 0.18(19) . . . . ?
Fe1 N12 C11 C12 -176.44(11) . . . . ?
C15 N12 C11 C10 179.00(10) . . . . ?
Fe1 N12 C11 C10 2.38(14) . . . . ?
N11 C10 C11 N12 -177.40(12) . . . . ?
N8 C10 C11 N12 1.01(16) . . . . ?
N11 C10 C11 C12 1.3(2) . . . . ?
N8 C10 C11 C12 179.75(13) . . . . ?
N12 C11 C12 C13 1.3(2) . . . . ?
C10 C11 C12 C13 -177.32(14) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C11 N12 C15 C14 -2.18(18) . . . . ?
Fe1 N12 C15 C14 174.37(10) . . . . ?
C11 N12 C15 N13 178.25(10) . . . . ?
Fe1 N12 C15 N13 -5.19(13) . . . . ?
C13 C14 C15 N12 2.5(2) . . . . ?
C13 C14 C15 N13 -177.98(13) . . . . ?
C16 N13 C15 N12 -172.24(13) . . . . ?
N14 N13 C15 N12 4.34(15) . . . . ?
C16 N13 C15 C14 8.2(2) . . . . ?
N14 N13 C15 C14 -175.23(11) . . . . ?
N14 N13 C16 C17 -0.10(16) . . . . ?
C15 N13 C16 C17 176.67(13) . . . . ?
N13 C16 C17 C18 0.20(17) . . . . ?
N13 N14 C18 C17 0.18(15) . . . . ?
Fe1 N14 C18 C17 -173.65(10) . . . . ?
C16 C17 C18 N14 -0.24(18) . . . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_FeSCO_M_100K
_database_code_depnum_ccdc_archive 'CCDC 1055432'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;




_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Fe N14, 1.25CH4O'
_chemical_formula_sum            'C19.25 H17 Fe N14 O1.25'
_chemical_formula_weight         520.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3456 0.8265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   23.843(5)
_cell_length_b                   14.824(3)
_cell_length_c                   15.571(2)
_cell_angle_alpha                90
_cell_angle_beta                 129.178(9)
_cell_angle_gamma                90
_cell_volume                     4266.3(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3430
_cell_measurement_theta_min      1.734
_cell_measurement_theta_max      29.085

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             2132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.723
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700

_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11489
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.734
_diffrn_reflns_theta_max         29.085
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             5846
_reflns_number_gt                5409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

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

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep3 for Windows - PyMol'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq. Anisotropic thermal motion 
modeling as then been applied to atoms with occupancy greater than
50%. Restrain on bond lenghts and angles (DFIX and DANG) have been 
used for solvent molecules, which show disorder.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+7.9262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5846
_refine_ls_number_parameters     368
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1_1 Fe 0.21340(2) 0.96981(2) 0.12179(2) 0.02116(10) Uani 1 1 d . . . . .
N1_1 N 0.14614(8) 0.88088(11) 0.00716(12) 0.0233(3) Uani 1 1 d . . . . .
N2_1 N 0.13884(8) 0.82920(11) -0.07025(13) 0.0259(3) Uani 1 1 d . . . . .
N3_1 N 0.07721(8) 0.78357(12) -0.12301(13) 0.0275(3) Uani 1 1 d . . . . .
N4_1 N 0.04364(8) 0.80432(12) -0.08090(13) 0.0273(3) Uani 1 1 d . . . . .
N5_1 N 0.14046(8) 0.96862(10) 0.13813(13) 0.0221(3) Uani 1 1 d . . . . .
N6_1 N 0.21196(8) 1.07043(11) 0.27291(12) 0.0236(3) Uani 1 1 d . . . . .
N7_1 N 0.25405(8) 1.05858(11) 0.24143(13) 0.0239(3) Uani 1 1 d . . . . .
N8_1 N 0.17886(8) 1.06674(11) 0.01043(13) 0.0239(3) Uani 1 1 d . . . . .
N9_1 N 0.12298(8) 1.12316(12) -0.05329(14) 0.0282(3) Uani 1 1 d . . . . .
N10_1 N 0.13571(9) 1.17357(12) -0.11021(14) 0.0305(3) Uani 1 1 d . . . . .
N11_1 N 0.19932(9) 1.15078(12) -0.08506(14) 0.0287(3) Uani 1 1 d . . . . .
N12_1 N 0.28993(8) 0.97078(10) 0.11319(13) 0.0226(3) Uani 1 1 d . . . . .
N13_1 N 0.33564(8) 0.85742(11) 0.23780(13) 0.0244(3) Uani 1 1 d . . . . .
N14_1 N 0.27584(8) 0.87418(11) 0.23030(13) 0.0234(3) Uani 1 1 d . . . . .
C1_1 C 0.08713(9) 0.86427(13) -0.00127(15) 0.0241(3) Uani 1 1 d . . . . .
C2_1 C 0.08212(9) 0.91344(13) 0.07406(14) 0.0241(3) Uani 1 1 d . . . . .
C3_1 C 0.02903(9) 0.91161(15) 0.08549(16) 0.0295(4) Uani 1 1 d . . . . .
H3_1 H -0.0116 0.8728 0.0410 0.035 Uiso 1 1 calc R U . . .
C4_1 C 0.03672(10) 0.96797(15) 0.16373(17) 0.0306(4) Uani 1 1 d . . . . .
H4_1 H 0.0007 0.9678 0.1725 0.037 Uiso 1 1 calc R U . . .
C5_1 C 0.09640(10) 1.02467(14) 0.22946(16) 0.0277(4) Uani 1 1 d . . . . .
H5_1 H 0.1018 1.0640 0.2824 0.033 Uiso 1 1 calc R U . . .
C6_1 C 0.14758(9) 1.02093(12) 0.21402(15) 0.0234(3) Uani 1 1 d . . . . .
C7_1 C 0.24303(10) 1.13030(13) 0.35815(15) 0.0280(4) Uani 1 1 d . . . . .
H7_1 H 0.2243 1.1495 0.3938 0.034 Uiso 1 1 calc R U . . .
C8_1 C 0.30650(11) 1.15731(14) 0.38231(16) 0.0312(4) Uani 1 1 d . . . . .
H8_1 H 0.3407 1.1987 0.4382 0.037 Uiso 1 1 calc R U . . .
C9_1 C 0.31099(10) 1.11131(14) 0.30749(16) 0.0281(4) Uani 1 1 d . . . . .
H9_1 H 0.3496 1.1174 0.3049 0.034 Uiso 1 1 calc R U . . .
C10_1 C 0.22472(9) 1.08564(13) -0.01053(15) 0.0246(3) Uani 1 1 d . . . . .
C11_1 C 0.29059(9) 1.03201(12) 0.04953(15) 0.0240(3) Uani 1 1 d . . . . .
C12_1 C 0.34819(10) 1.03709(15) 0.04857(18) 0.0304(4) Uani 1 1 d . . . . .
H12_1 H 0.3490 1.0811 0.0050 0.037 Uiso 1 1 calc R U . . .
C13_1 C 0.40484(11) 0.97596(15) 0.11321(19) 0.0324(4) Uani 1 1 d . . . . .
H13_1 H 0.4446 0.9779 0.1131 0.039 Uiso 1 1 calc R U . . .
C14_1 C 0.40408(9) 0.91242(14) 0.17764(16) 0.0285(4) Uani 1 1 d . . . . .
H14_1 H 0.4423 0.8702 0.2214 0.034 Uiso 1 1 calc R U . . .
C15_1 C 0.34493(9) 0.91317(12) 0.17536(15) 0.0236(3) Uani 1 1 d . . . . .
C16_1 C 0.37878(10) 0.79345(14) 0.31609(16) 0.0292(4) Uani 1 1 d . . . . .
H16_1 H 0.4230 0.7708 0.3365 0.035 Uiso 1 1 calc R U . . .
C17_1 C 0.34616(10) 0.76817(14) 0.35965(16) 0.0297(4) Uani 1 1 d . . . . .
H17_1 H 0.3631 0.7247 0.4161 0.036 Uiso 1 1 calc R U . . .
C18_1 C 0.28234(10) 0.81987(13) 0.30368(15) 0.0270(4) Uani 1 1 d . . . . .
H18_1 H 0.2485 0.8162 0.3168 0.032 Uiso 1 1 calc R U . . .
OA_11 O 0.08319(15) 1.3243(3) -0.2648(3) 0.0828(12) Uani 0.75 1 d D . P A 1
HOA_11 H 0.1012(8) 1.2701(13) -0.220(2) 0.124 Uiso 0.75 1 d D U P B 1
CA_11 C 0.00962(17) 1.3144(5) -0.3591(4) 0.112(2) Uani 0.75 1 d D . P A 1
H3A_11 H 0.0046(5) 1.2743(13) -0.4204(8) 0.168 Uiso 0.75 1 d D U P C 1
H2A_11 H -0.0199(4) 1.2824(14) -0.3373(9) 0.168 Uiso 0.75 1 d D U P D 1
H1A_11 H -0.0143(5) 1.3785(6) -0.3943(12) 0.168 Uiso 0.75 1 d D U P E 1
OB_11 O 0.0561(5) 1.3308(8) -0.2399(6) 0.0828(12) Uani 0.25 1 d D . P F 2
HOB_11 H 0.0267(12) 1.305(3) -0.2230(12) 0.124 Uiso 0.25 1 d D U P G 2
CB_11 C 0.0262(5) 1.3113(8) -0.3504(6) 0.112(2) Uani 0.25 1 d D . P F 2
H3B_11 H 0.0623(7) 1.2705(15) -0.3520(11) 0.168 Uiso 0.25 1 d D U P H 2
H2B_11 H -0.0237(6) 1.2761(14) -0.3921(11) 0.168 Uiso 0.25 1 d D U P I 2
H1B_11 H 0.0165(13) 1.3720(11) -0.3946(9) 0.168 Uiso 0.25 1 d D U P J 2
O_12 O -0.0222(6) 1.4548(7) -0.5254(9) 0.115(5) Uiso 0.25 1 d D . P . .
HO_12 H -0.050(4) 1.477(4) -0.6006(11) 0.173 Uiso 0.25 1 d D U P . .
C_12 C 0.0314(4) 1.5180(6) -0.4490(6) 0.0357(18) Uiso 0.25 1 d D . P . .
H3_12 H 0.0755(6) 1.5167(14) -0.4502(13) 0.054 Uiso 0.25 1 d D U P . .
H2_12 H 0.0095(8) 1.5845(6) -0.4692(16) 0.054 Uiso 0.25 1 d D U P . .
H1_12 H 0.0515(9) 1.5027(13) -0.3671(6) 0.054 Uiso 0.25 1 d D U P . .


_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_1 N5_1 1.9102(15) . ?
Fe1_1 N12_1 1.9122(15) . ?
Fe1_1 N7_1 1.9648(16) . ?
Fe1_1 N1_1 1.9695(16) . ?
Fe1_1 N14_1 1.9755(16) . ?
Fe1_1 N8_1 1.9863(17) . ?
N1_1 N2_1 1.343(2) . ?
N1_1 C1_1 1.351(2) . ?
N2_1 N3_1 1.329(2) . ?
N3_1 N4_1 1.352(2) . ?
N4_1 C1_1 1.333(2) . ?
N5_1 C6_1 1.332(2) . ?
N5_1 C2_1 1.359(2) . ?
N6_1 C7_1 1.362(2) . ?
N6_1 N7_1 1.378(2) . ?
N6_1 C6_1 1.399(2) . ?
N7_1 C9_1 1.322(2) . ?
N8_1 N9_1 1.338(2) . ?
N8_1 C10_1 1.353(2) . ?
N9_1 N10_1 1.333(2) . ?
N10_1 N11_1 1.348(2) . ?
N11_1 C10_1 1.326(3) . ?
N12_1 C15_1 1.335(2) . ?
N12_1 C11_1 1.351(2) . ?
N13_1 C16_1 1.363(2) . ?
N13_1 N14_1 1.378(2) . ?
N13_1 C15_1 1.396(2) . ?
N14_1 C18_1 1.324(2) . ?
C1_1 C2_1 1.449(3) . ?
C2_1 C3_1 1.386(2) . ?
C3_1 C4_1 1.390(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.392(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.386(3) . ?
C5_1 H5_1 0.9500 . ?
C7_1 C8_1 1.369(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.411(3) . ?
C8_1 H8_1 0.9500 . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.455(2) . ?
C11_1 C12_1 1.385(2) . ?
C12_1 C13_1 1.393(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.385(3) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.388(2) . ?
C14_1 H14_1 0.9500 . ?
C16_1 C17_1 1.368(3) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.410(3) . ?
C17_1 H17_1 0.9500 . ?
C18_1 H18_1 0.9500 . ?
OA_11 CA_11 1.4142(10) . ?
OA_11 HOA_11 0.9701(11) . ?
CA_11 H3A_11 1.0654(9) . ?
CA_11 H2A_11 1.0654(9) . ?
CA_11 H1A_11 1.0654(9) . ?
OB_11 CB_11 1.4153(10) . ?
OB_11 HOB_11 0.9701(10) . ?
CB_11 H3B_11 1.0651(9) . ?
CB_11 H2B_11 1.0651(9) . ?
CB_11 H1B_11 1.0651(9) . ?
O_12 C_12 0.510(15) 5_584 ?
O_12 C_12 1.4150(9) . ?
O_12 O_12 1.575(16) 5_584 ?
O_12 HO_12 0.9700(11) . ?
C_12 O_12 0.510(15) 5_584 ?
C_12 C_12 1.430(14) 5_584 ?
C_12 H3_12 1.0652(10) . ?
C_12 H2_12 1.0652(9) . ?
C_12 H1_12 1.0652(9) . ?

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
N5_1 Fe1_1 N12_1 177.18(6) . . ?
N5_1 Fe1_1 N7_1 79.93(6) . . ?
N12_1 Fe1_1 N7_1 98.07(6) . . ?
N5_1 Fe1_1 N1_1 79.98(6) . . ?
N12_1 Fe1_1 N1_1 102.02(6) . . ?
N7_1 Fe1_1 N1_1 159.91(6) . . ?
N5_1 Fe1_1 N14_1 97.88(6) . . ?
N12_1 Fe1_1 N14_1 80.12(7) . . ?
N7_1 Fe1_1 N14_1 90.91(7) . . ?
N1_1 Fe1_1 N14_1 92.12(7) . . ?
N5_1 Fe1_1 N8_1 102.28(6) . . ?
N12_1 Fe1_1 N8_1 79.70(6) . . ?
N7_1 Fe1_1 N8_1 91.56(7) . . ?
N1_1 Fe1_1 N8_1 92.40(6) . . ?
N14_1 Fe1_1 N8_1 159.81(6) . . ?
N2_1 N1_1 C1_1 105.80(15) . . ?
N2_1 N1_1 Fe1_1 139.87(12) . . ?
C1_1 N1_1 Fe1_1 114.33(12) . . ?
N3_1 N2_1 N1_1 108.10(15) . . ?
N2_1 N3_1 N4_1 110.28(15) . . ?
C1_1 N4_1 N3_1 104.57(15) . . ?
C6_1 N5_1 C2_1 119.98(15) . . ?
C6_1 N5_1 Fe1_1 119.77(12) . . ?
C2_1 N5_1 Fe1_1 120.24(12) . . ?
C7_1 N6_1 N7_1 111.08(15) . . ?
C7_1 N6_1 C6_1 132.55(16) . . ?
N7_1 N6_1 C6_1 116.36(15) . . ?
C9_1 N7_1 N6_1 105.57(15) . . ?
C9_1 N7_1 Fe1_1 141.51(14) . . ?
N6_1 N7_1 Fe1_1 112.87(11) . . ?
N9_1 N8_1 C10_1 105.64(15) . . ?
N9_1 N8_1 Fe1_1 140.29(13) . . ?
C10_1 N8_1 Fe1_1 114.07(12) . . ?
N10_1 N9_1 N8_1 107.79(15) . . ?
N9_1 N10_1 N11_1 110.69(16) . . ?
C10_1 N11_1 N10_1 104.16(16) . . ?
C15_1 N12_1 C11_1 120.03(15) . . ?
C15_1 N12_1 Fe1_1 119.21(13) . . ?
C11_1 N12_1 Fe1_1 120.67(12) . . ?
C16_1 N13_1 N14_1 110.92(16) . . ?
C16_1 N13_1 C15_1 132.25(15) . . ?
N14_1 N13_1 C15_1 116.43(15) . . ?
C18_1 N14_1 N13_1 105.45(15) . . ?
C18_1 N14_1 Fe1_1 142.04(13) . . ?
N13_1 N14_1 Fe1_1 112.47(12) . . ?
N4_1 C1_1 N1_1 111.24(16) . . ?
N4_1 C1_1 C2_1 132.44(16) . . ?
N1_1 C1_1 C2_1 116.31(16) . . ?
N5_1 C2_1 C3_1 120.80(17) . . ?
N5_1 C2_1 C1_1 109.13(15) . . ?
C3_1 C2_1 C1_1 130.06(17) . . ?
C2_1 C3_1 C4_1 118.37(18) . . ?
C2_1 C3_1 H3_1 120.8 . . ?
C4_1 C3_1 H3_1 120.8 . . ?
C3_1 C4_1 C5_1 120.98(18) . . ?
C3_1 C4_1 H4_1 119.5 . . ?
C5_1 C4_1 H4_1 119.5 . . ?
C6_1 C5_1 C4_1 116.82(18) . . ?
C6_1 C5_1 H5_1 121.6 . . ?
C4_1 C5_1 H5_1 121.6 . . ?
N5_1 C6_1 C5_1 123.00(17) . . ?
N5_1 C6_1 N6_1 111.04(15) . . ?
C5_1 C6_1 N6_1 125.96(17) . . ?
N6_1 C7_1 C8_1 106.53(17) . . ?
N6_1 C7_1 H7_1 126.7 . . ?
C8_1 C7_1 H7_1 126.7 . . ?
C7_1 C8_1 C9_1 106.21(17) . . ?
C7_1 C8_1 H8_1 126.9 . . ?
C9_1 C8_1 H8_1 126.9 . . ?
N7_1 C9_1 C8_1 110.60(17) . . ?
N7_1 C9_1 H9_1 124.7 . . ?
C8_1 C9_1 H9_1 124.7 . . ?
N11_1 C10_1 N8_1 111.72(16) . . ?
N11_1 C10_1 C11_1 132.16(17) . . ?
N8_1 C10_1 C11_1 116.12(17) . . ?
N12_1 C11_1 C12_1 121.03(17) . . ?
N12_1 C11_1 C10_1 109.30(15) . . ?
C12_1 C11_1 C10_1 129.67(18) . . ?
C11_1 C12_1 C13_1 118.18(19) . . ?
C11_1 C12_1 H12_1 120.9 . . ?
C13_1 C12_1 H12_1 120.9 . . ?
C14_1 C13_1 C12_1 121.03(18) . . ?
C14_1 C13_1 H13_1 119.5 . . ?
C12_1 C13_1 H13_1 119.5 . . ?
C13_1 C14_1 C15_1 117.01(18) . . ?
C13_1 C14_1 H14_1 121.5 . . ?
C15_1 C14_1 H14_1 121.5 . . ?
N12_1 C15_1 C14_1 122.70(18) . . ?
N12_1 C15_1 N13_1 111.62(15) . . ?
C14_1 C15_1 N13_1 125.66(17) . . ?
N13_1 C16_1 C17_1 106.84(17) . . ?
N13_1 C16_1 H16_1 126.6 . . ?
C17_1 C16_1 H16_1 126.6 . . ?
C16_1 C17_1 C18_1 105.92(17) . . ?
C16_1 C17_1 H17_1 127.0 . . ?
C18_1 C17_1 H17_1 127.0 . . ?
N14_1 C18_1 C17_1 110.87(17) . . ?
N14_1 C18_1 H18_1 124.6 . . ?
C17_1 C18_1 H18_1 124.6 . . ?
CA_11 OA_11 HOA_11 110.91(13) . . ?
OA_11 CA_11 H3A_11 110.57(11) . . ?
OA_11 CA_11 H2A_11 110.57(11) . . ?
H3A_11 CA_11 H2A_11 108.35(12) . . ?
OA_11 CA_11 H1A_11 110.56(11) . . ?
H3A_11 CA_11 H1A_11 108.36(12) . . ?
H2A_11 CA_11 H1A_11 108.36(12) . . ?
CB_11 OB_11 HOB_11 110.82(14) . . ?
OB_11 CB_11 H3B_11 110.52(11) . . ?
OB_11 CB_11 H2B_11 110.51(11) . . ?
H3B_11 CB_11 H2B_11 108.41(12) . . ?
OB_11 CB_11 H1B_11 110.51(11) . . ?
H3B_11 CB_11 H1B_11 108.41(12) . . ?
H2B_11 CB_11 H1B_11 108.40(12) . . ?
C_12 O_12 C_12 81.3(16) 5_584 . ?
C_12 O_12 O_12 62.6(16) 5_584 5_584 ?
C_12 O_12 O_12 18.7(5) . 5_584 ?
C_12 O_12 HO_12 32(3) 5_584 . ?
C_12 O_12 HO_12 110.85(14) . . ?
O_12 O_12 HO_12 92.6(7) 5_584 . ?
O_12 C_12 O_12 98.7(16) 5_584 . ?
O_12 C_12 C_12 78.1(15) 5_584 5_584 ?
O_12 C_12 C_12 20.6(6) . 5_584 ?
O_12 C_12 H3_12 87(2) 5_584 . ?
O_12 C_12 H3_12 110.53(11) . . ?
C_12 C_12 H3_12 109.0(9) 5_584 . ?
O_12 C_12 H2_12 32(2) 5_584 . ?
O_12 C_12 H2_12 110.53(11) . . ?
C_12 C_12 H2_12 92.5(7) 5_584 . ?
H3_12 C_12 H2_12 108.40(12) . . ?
O_12 C_12 H1_12 139(2) 5_584 . ?
O_12 C_12 H1_12 110.52(11) . . ?
C_12 C_12 H1_12 128.0(7) 5_584 . ?
H3_12 C_12 H1_12 108.40(12) . . ?
H2_12 C_12 H1_12 108.40(12) . . ?

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_1 N1_1 N2_1 N3_1 0.14(19) . . . . ?
Fe1_1 N1_1 N2_1 N3_1 -178.98(15) . . . . ?
N1_1 N2_1 N3_1 N4_1 -0.2(2) . . . . ?
N2_1 N3_1 N4_1 C1_1 0.2(2) . . . . ?
C7_1 N6_1 N7_1 C9_1 0.0(2) . . . . ?
C6_1 N6_1 N7_1 C9_1 179.94(16) . . . . ?
C7_1 N6_1 N7_1 Fe1_1 178.13(12) . . . . ?
C6_1 N6_1 N7_1 Fe1_1 -1.91(19) . . . . ?
C10_1 N8_1 N9_1 N10_1 0.1(2) . . . . ?
Fe1_1 N8_1 N9_1 N10_1 179.24(15) . . . . ?
N8_1 N9_1 N10_1 N11_1 0.2(2) . . . . ?
N9_1 N10_1 N11_1 C10_1 -0.5(2) . . . . ?
C16_1 N13_1 N14_1 C18_1 -0.4(2) . . . . ?
C15_1 N13_1 N14_1 C18_1 -174.04(16) . . . . ?
C16_1 N13_1 N14_1 Fe1_1 177.85(12) . . . . ?
C15_1 N13_1 N14_1 Fe1_1 4.21(19) . . . . ?
N3_1 N4_1 C1_1 N1_1 -0.1(2) . . . . ?
N3_1 N4_1 C1_1 C2_1 179.18(19) . . . . ?
N2_1 N1_1 C1_1 N4_1 0.0(2) . . . . ?
Fe1_1 N1_1 C1_1 N4_1 179.39(12) . . . . ?
N2_1 N1_1 C1_1 C2_1 -179.43(15) . . . . ?
Fe1_1 N1_1 C1_1 C2_1 -0.1(2) . . . . ?
C6_1 N5_1 C2_1 C3_1 0.9(3) . . . . ?
Fe1_1 N5_1 C2_1 C3_1 179.67(14) . . . . ?
C6_1 N5_1 C2_1 C1_1 179.91(16) . . . . ?
Fe1_1 N5_1 C2_1 C1_1 -1.3(2) . . . . ?
N4_1 C1_1 C2_1 N5_1 -178.47(19) . . . . ?
N1_1 C1_1 C2_1 N5_1 0.8(2) . . . . ?
N4_1 C1_1 C2_1 C3_1 0.4(4) . . . . ?
N1_1 C1_1 C2_1 C3_1 179.73(19) . . . . ?
N5_1 C2_1 C3_1 C4_1 0.3(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -178.46(19) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.3(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.9(3) . . . . ?
C2_1 N5_1 C6_1 C5_1 -2.2(3) . . . . ?
Fe1_1 N5_1 C6_1 C5_1 178.98(14) . . . . ?
C2_1 N5_1 C6_1 N6_1 178.35(15) . . . . ?
Fe1_1 N5_1 C6_1 N6_1 -0.4(2) . . . . ?
C4_1 C5_1 C6_1 N5_1 2.2(3) . . . . ?
C4_1 C5_1 C6_1 N6_1 -178.44(18) . . . . ?
C7_1 N6_1 C6_1 N5_1 -178.51(18) . . . . ?
N7_1 N6_1 C6_1 N5_1 1.5(2) . . . . ?
C7_1 N6_1 C6_1 C5_1 2.1(3) . . . . ?
N7_1 N6_1 C6_1 C5_1 -177.86(17) . . . . ?
N7_1 N6_1 C7_1 C8_1 -0.2(2) . . . . ?
C6_1 N6_1 C7_1 C8_1 179.85(19) . . . . ?
N6_1 C7_1 C8_1 C9_1 0.3(2) . . . . ?
N6_1 N7_1 C9_1 C8_1 0.2(2) . . . . ?
Fe1_1 N7_1 C9_1 C8_1 -177.02(16) . . . . ?
C7_1 C8_1 C9_1 N7_1 -0.4(2) . . . . ?
N10_1 N11_1 C10_1 N8_1 0.6(2) . . . . ?
N10_1 N11_1 C10_1 C11_1 179.75(19) . . . . ?
N9_1 N8_1 C10_1 N11_1 -0.5(2) . . . . ?
Fe1_1 N8_1 C10_1 N11_1 -179.86(12) . . . . ?
N9_1 N8_1 C10_1 C11_1 -179.77(15) . . . . ?
Fe1_1 N8_1 C10_1 C11_1 0.9(2) . . . . ?
C15_1 N12_1 C11_1 C12_1 -0.9(3) . . . . ?
Fe1_1 N12_1 C11_1 C12_1 175.64(15) . . . . ?
C15_1 N12_1 C11_1 C10_1 179.38(15) . . . . ?
Fe1_1 N12_1 C11_1 C10_1 -4.1(2) . . . . ?
N11_1 C10_1 C11_1 N12_1 -177.21(19) . . . . ?
N8_1 C10_1 C11_1 N12_1 1.9(2) . . . . ?
N11_1 C10_1 C11_1 C12_1 3.1(3) . . . . ?
N8_1 C10_1 C11_1 C12_1 -177.82(19) . . . . ?
N12_1 C11_1 C12_1 C13_1 1.4(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 -178.92(19) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.7(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.5(3) . . . . ?
C11_1 N12_1 C15_1 C14_1 -0.4(3) . . . . ?
Fe1_1 N12_1 C15_1 C14_1 -177.00(14) . . . . ?
C11_1 N12_1 C15_1 N13_1 178.01(15) . . . . ?
Fe1_1 N12_1 C15_1 N13_1 1.4(2) . . . . ?
C13_1 C14_1 C15_1 N12_1 1.1(3) . . . . ?
C13_1 C14_1 C15_1 N13_1 -177.10(18) . . . . ?
C16_1 N13_1 C15_1 N12_1 -175.67(19) . . . . ?
N14_1 N13_1 C15_1 N12_1 -3.7(2) . . . . ?
C16_1 N13_1 C15_1 C14_1 2.7(3) . . . . ?
N14_1 N13_1 C15_1 C14_1 174.68(17) . . . . ?
N14_1 N13_1 C16_1 C17_1 0.2(2) . . . . ?
C15_1 N13_1 C16_1 C17_1 172.53(19) . . . . ?
N13_1 C16_1 C17_1 C18_1 0.0(2) . . . . ?
N13_1 N14_1 C18_1 C17_1 0.4(2) . . . . ?
Fe1_1 N14_1 C18_1 C17_1 -176.96(16) . . . . ?
C16_1 C17_1 C18_1 N14_1 -0.3(2) . . . . ?
C_12 O_12 C_12 O_12 0.010(10) 5_584 . . 5_584 ?
O_12 O_12 C_12 C_12 -0.010(14) 5_584 . . 5_584 ?

_refine_diff_density_max         1.035
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_FeSCO_E_300K
_database_code_depnum_ccdc_archive 'CCDC 1055433'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Fe N14, C2H4O'
_chemical_formula_sum            'C20 H18 Fe N14 O'
_chemical_formula_weight         526.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3456 0.8265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   24.389(49)
_cell_length_b                   14.586(5)
_cell_length_c                   16.985(21)
_cell_angle_alpha                90
_cell_angle_beta                 131.227(38)
_cell_angle_gamma                90
_cell_volume                     4544(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    3191
_cell_measurement_theta_min      1.757
_cell_measurement_theta_max      29.048

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.700


_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5987
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.757
_diffrn_reflns_theta_max         29.048
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             5987
_reflns_number_gt                3904
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

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


_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep3 for Windows - PyMol'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq. Anisotropic thermal motion 
modeling as then been applied to atoms with full occupancy.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0924P)²+0.2010P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0079(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5987
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1_1 Fe 0.20235(2) 0.99442(2) 0.12432(2) 0.04588(13) Uani 1 1 d . . . . .
N1_1 N 0.12375(10) 0.89407(12) 0.00348(14) 0.0501(4) Uani 1 1 d . . . . .
N2_1 N 0.11067(12) 0.84272(15) -0.07348(16) 0.0597(5) Uani 1 1 d . . . . .
N3_1 N 0.05464(13) 0.78805(15) -0.11132(16) 0.0657(6) Uani 1 1 d . . . . .
N4_1 N 0.03000(12) 0.80324(14) -0.06101(16) 0.0617(5) Uani 1 1 d . . . . .
N5_1 N 0.12352(10) 0.97577(12) 0.14166(14) 0.0436(4) Uani 1 1 d . . . . .
N6_1 N 0.18633(10) 1.08440(12) 0.26976(14) 0.0492(4) Uani 1 1 d . . . . .
N7_1 N 0.23157(11) 1.08872(12) 0.24877(15) 0.0525(4) Uani 1 1 d . . . . .
N8_1 N 0.18358(10) 1.09390(12) 0.01463(15) 0.0508(4) Uani 1 1 d . . . . .
N9_1 N 0.13411(12) 1.15728(14) -0.05321(16) 0.0574(5) Uani 1 1 d . . . . .
N10_1 N 0.15095(13) 1.18699(15) -0.10772(17) 0.0645(5) Uani 1 1 d . . . . .
N11_1 N 0.21132(12) 1.14483(16) -0.07766(17) 0.0632(5) Uani 1 1 d . . . . .
N12_1 N 0.29021(10) 0.97468(13) 0.12485(14) 0.0462(4) Uani 1 1 d . . . . .
N13_1 N 0.33518(10) 0.86889(12) 0.25267(14) 0.0490(4) Uani 1 1 d . . . . .
N14_1 N 0.27630(10) 0.88967(12) 0.24336(15) 0.0501(4) Uani 1 1 d . . . . .
C1_1 C 0.07344(12) 0.86842(14) 0.00820(16) 0.0474(4) Uani 1 1 d . . . . .
C2_1 C 0.06972(12) 0.91341(14) 0.08141(17) 0.0472(5) Uani 1 1 d . . . . .
C3_1 C 0.01784(13) 0.89867(17) 0.0901(2) 0.0575(6) Uani 1 1 d . . . . .
H3_1 H -0.0189 0.8554 0.0487 0.069 Uiso 1 1 calc R U . . .
C4_1 C 0.02238(14) 0.95058(19) 0.1626(2) 0.0624(6) Uani 1 1 d . . . . .
H4_1 H -0.0123 0.9423 0.1692 0.075 Uiso 1 1 calc R U . . .
C5_1 C 0.07702(14) 1.01413(17) 0.2251(2) 0.0565(5) Uani 1 1 d . . . . .
H5_1 H 0.0803 1.0489 0.2739 0.068 Uiso 1 1 calc R U . . .
C6_1 C 0.12683(12) 1.02350(14) 0.21133(17) 0.0453(4) Uani 1 1 d . . . . .
C7_1 C 0.20776(14) 1.14210(16) 0.34833(18) 0.0575(6) Uani 1 1 d . . . . .
H7_1 H 0.1852 1.1511 0.3754 0.069 Uiso 1 1 calc R U . . .
C8_1 C 0.26923(16) 1.18426(17) 0.3794(2) 0.0651(7) Uani 1 1 d . . . . .
H8_1 H 0.2973 1.2274 0.4326 0.078 Uiso 1 1 calc R U . . .
C9_1 C 0.28171(14) 1.15020(17) 0.3159(2) 0.0613(6) Uani 1 1 d . . . . .
H9_1 H 0.3201 1.1681 0.3200 0.074 Uiso 1 1 calc R U . . .
C10_1 C 0.22942(12) 1.08819(15) -0.00289(18) 0.0496(5) Uani 1 1 d . . . . .
C11_1 C 0.29024(13) 1.02315(15) 0.05735(18) 0.0495(5) Uani 1 1 d . . . . .
C12_1 C 0.34282(16) 1.00852(19) 0.0493(2) 0.0640(6) Uani 1 1 d . . . . .
H12_1 H 0.3437 1.0434 0.0043 0.077 Uiso 1 1 calc R U . . .
C13_1 C 0.39373(15) 0.9401(2) 0.1107(2) 0.0682(7) Uani 1 1 d . . . . .
H13_1 H 0.4285 0.9279 0.1052 0.082 Uiso 1 1 calc R U . . .
C14_1 C 0.39415(13) 0.88982(17) 0.1795(2) 0.0594(6) Uani 1 1 d . . . . .
H14_1 H 0.4282 0.8437 0.2205 0.071 Uiso 1 1 calc R U . . .
C15_1 C 0.34104(12) 0.91160(14) 0.18447(18) 0.0488(5) Uani 1 1 d . . . . .
C16_1 C 0.38072(14) 0.80959(16) 0.3334(2) 0.0608(6) Uani 1 1 d . . . . .
H16_1 H 0.4241 0.7856 0.3549 0.073 Uiso 1 1 calc R U . . .
C17_1 C 0.35071(15) 0.79224(18) 0.3762(2) 0.0650(7) Uani 1 1 d . . . . .
H17_1 H 0.3695 0.7544 0.4331 0.078 Uiso 1 1 calc R U . . .
C18_1 C 0.28617(15) 0.84223(16) 0.31822(19) 0.0579(5) Uani 1 1 d . . . . .
H18_1 H 0.2542 0.8423 0.3305 0.069 Uiso 1 1 calc R U . . .
O_11 O 0.11524(16) 1.3199(2) -0.2590(2) 0.1208(10) Uani 1 1 d . . . . .
H0_11 H 0.1231 1.2852 -0.2146 0.181 Uiso 1 1 calc R U . . .
C1_11 C 0.0445(2) 1.3524(3) -0.3215(3) 0.1079(12) Uani 1 1 d . . . . .
H1A_11 H 0.0376 1.3845 -0.2785 0.129 Uiso 1 1 calc R U . . .
H1B_11 H 0.0107 1.3014 -0.3551 0.129 Uiso 1 1 calc R U . . .
C2_11 C 0.0291(3) 1.4157(3) -0.4025(4) 0.1229(16) Uani 1 1 d . . . . .
H2A_11 H 0.0267 1.3815 -0.4530 0.36(6) Uiso 1 1 calc R . . . .
H2B_11 H 0.0673 1.4605 -0.3700 0.545 Uiso 1 1 calc R U . . .
H2C_11 H -0.0166 1.4461 -0.4369 0.545 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1_1 N5_1 2.146(4) . ?
Fe1_1 N12_1 2.156(5) . ?
Fe1_1 N8_1 2.159(3) . ?
Fe1_1 N1_1 2.201(2) . ?
Fe1_1 N14_1 2.207(2) . ?
Fe1_1 N7_1 2.210(3) . ?
N1_1 C1_1 1.335(4) . ?
N1_1 N2_1 1.350(3) . ?
N2_1 N3_1 1.326(4) . ?
N3_1 N4_1 1.348(3) . ?
N4_1 C1_1 1.329(3) . ?
N5_1 C6_1 1.329(3) . ?
N5_1 C2_1 1.351(3) . ?
N6_1 C7_1 1.358(3) . ?
N6_1 N7_1 1.366(3) . ?
N6_1 C6_1 1.408(3) . ?
N7_1 C9_1 1.327(3) . ?
N8_1 C10_1 1.336(4) . ?
N8_1 N9_1 1.344(3) . ?
N9_1 N10_1 1.310(3) . ?
N10_1 N11_1 1.348(4) . ?
N11_1 C10_1 1.323(3) . ?
N12_1 C15_1 1.325(3) . ?
N12_1 C11_1 1.347(3) . ?
N13_1 C16_1 1.361(3) . ?
N13_1 N14_1 1.371(4) . ?
N13_1 C15_1 1.403(3) . ?
N14_1 C18_1 1.323(3) . ?
C1_1 C2_1 1.461(3) . ?
C2_1 C3_1 1.384(4) . ?
C3_1 C4_1 1.386(4) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.377(4) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.387(4) . ?
C5_1 H5_1 0.9300 . ?
C7_1 C8_1 1.364(5) . ?
C7_1 H7_1 0.9300 . ?
C8_1 C9_1 1.390(4) . ?
C8_1 H8_1 0.9300 . ?
C9_1 H9_1 0.9300 . ?
C10_1 C11_1 1.465(4) . ?
C11_1 C12_1 1.393(4) . ?
C12_1 C13_1 1.385(4) . ?
C12_1 H12_1 0.9300 . ?
C13_1 C14_1 1.374(4) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.390(4) . ?
C14_1 H14_1 0.9300 . ?
C16_1 C17_1 1.353(4) . ?
C16_1 H16_1 0.9300 . ?
C17_1 C18_1 1.391(4) . ?
C17_1 H17_1 0.9300 . ?
C18_1 H18_1 0.9300 . ?
O_11 C1_11 1.384(6) . ?
O_11 H0_11 0.8200 . ?
C1_11 C2_11 1.485(6) . ?
C1_11 H1A_11 0.9700 . ?
C1_11 H1B_11 0.9700 . ?
C2_11 H2A_11 0.9600 . ?
C2_11 H2B_11 0.9600 . ?
C2_11 H2C_11 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
N5_1 Fe1_1 N12_1 163.83(8) . . ?
N5_1 Fe1_1 N8_1 120.27(9) . . ?
N12_1 Fe1_1 N8_1 74.83(8) . . ?
N5_1 Fe1_1 N1_1 74.64(13) . . ?
N12_1 Fe1_1 N1_1 99.64(14) . . ?
N8_1 Fe1_1 N1_1 94.77(11) . . ?
N5_1 Fe1_1 N14_1 92.96(14) . . ?
N12_1 Fe1_1 N14_1 72.17(12) . . ?
N8_1 Fe1_1 N14_1 146.77(10) . . ?
N1_1 Fe1_1 N14_1 94.45(10) . . ?
N5_1 Fe1_1 N7_1 72.59(9) . . ?
N12_1 Fe1_1 N7_1 112.71(9) . . ?
N8_1 Fe1_1 N7_1 99.11(11) . . ?
N1_1 Fe1_1 N7_1 147.11(10) . . ?
N14_1 Fe1_1 N7_1 90.05(11) . . ?
C1_1 N1_1 N2_1 105.24(19) . . ?
C1_1 N1_1 Fe1_1 113.61(17) . . ?
N2_1 N1_1 Fe1_1 140.97(18) . . ?
N3_1 N2_1 N1_1 108.3(2) . . ?
N2_1 N3_1 N4_1 110.0(2) . . ?
C1_1 N4_1 N3_1 104.5(2) . . ?
C6_1 N5_1 C2_1 119.1(2) . . ?
C6_1 N5_1 Fe1_1 121.46(15) . . ?
C2_1 N5_1 Fe1_1 119.48(18) . . ?
C7_1 N6_1 N7_1 112.0(2) . . ?
C7_1 N6_1 C6_1 129.4(2) . . ?
N7_1 N6_1 C6_1 118.7(2) . . ?
C9_1 N7_1 N6_1 104.6(2) . . ?
C9_1 N7_1 Fe1_1 140.9(2) . . ?
N6_1 N7_1 Fe1_1 114.46(15) . . ?
C10_1 N8_1 N9_1 105.2(2) . . ?
C10_1 N8_1 Fe1_1 114.69(15) . . ?
N9_1 N8_1 Fe1_1 139.67(18) . . ?
N10_1 N9_1 N8_1 108.1(2) . . ?
N9_1 N10_1 N11_1 110.8(2) . . ?
C10_1 N11_1 N10_1 103.8(2) . . ?
C15_1 N12_1 C11_1 119.3(2) . . ?
C15_1 N12_1 Fe1_1 121.52(18) . . ?
C11_1 N12_1 Fe1_1 118.96(16) . . ?
C16_1 N13_1 N14_1 110.7(2) . . ?
C16_1 N13_1 C15_1 130.8(2) . . ?
N14_1 N13_1 C15_1 118.39(18) . . ?
C18_1 N14_1 N13_1 105.08(19) . . ?
C18_1 N14_1 Fe1_1 139.82(19) . . ?
N13_1 N14_1 Fe1_1 114.85(16) . . ?
N4_1 C1_1 N1_1 112.1(2) . . ?
N4_1 C1_1 C2_1 127.9(2) . . ?
N1_1 C1_1 C2_1 120.04(19) . . ?
N5_1 C2_1 C3_1 121.6(2) . . ?
N5_1 C2_1 C1_1 111.9(2) . . ?
C3_1 C2_1 C1_1 126.5(2) . . ?
C2_1 C3_1 C4_1 117.8(2) . . ?
C2_1 C3_1 H3_1 121.1 . . ?
C4_1 C3_1 H3_1 121.1 . . ?
C5_1 C4_1 C3_1 121.5(2) . . ?
C5_1 C4_1 H4_1 119.3 . . ?
C3_1 C4_1 H4_1 119.3 . . ?
C4_1 C5_1 C6_1 116.5(3) . . ?
C4_1 C5_1 H5_1 121.7 . . ?
C6_1 C5_1 H5_1 121.7 . . ?
N5_1 C6_1 C5_1 123.5(2) . . ?
N5_1 C6_1 N6_1 112.8(2) . . ?
C5_1 C6_1 N6_1 123.6(2) . . ?
N6_1 C7_1 C8_1 105.8(2) . . ?
N6_1 C7_1 H7_1 127.1 . . ?
C8_1 C7_1 H7_1 127.1 . . ?
C7_1 C8_1 C9_1 106.6(2) . . ?
C7_1 C8_1 H8_1 126.7 . . ?
C9_1 C8_1 H8_1 126.7 . . ?
N7_1 C9_1 C8_1 111.0(3) . . ?
N7_1 C9_1 H9_1 124.5 . . ?
C8_1 C9_1 H9_1 124.5 . . ?
N11_1 C10_1 N8_1 112.1(2) . . ?
N11_1 C10_1 C11_1 128.2(2) . . ?
N8_1 C10_1 C11_1 119.7(2) . . ?
N12_1 C11_1 C12_1 121.3(2) . . ?
N12_1 C11_1 C10_1 111.5(2) . . ?
C12_1 C11_1 C10_1 127.2(2) . . ?
C13_1 C12_1 C11_1 117.6(3) . . ?
C13_1 C12_1 H12_1 121.2 . . ?
C11_1 C12_1 H12_1 121.2 . . ?
C14_1 C13_1 C12_1 121.7(3) . . ?
C14_1 C13_1 H13_1 119.2 . . ?
C12_1 C13_1 H13_1 119.2 . . ?
C13_1 C14_1 C15_1 116.4(2) . . ?
C13_1 C14_1 H14_1 121.8 . . ?
C15_1 C14_1 H14_1 121.8 . . ?
N12_1 C15_1 C14_1 123.5(2) . . ?
N12_1 C15_1 N13_1 112.7(2) . . ?
C14_1 C15_1 N13_1 123.7(2) . . ?
C17_1 C16_1 N13_1 106.8(3) . . ?
C17_1 C16_1 H16_1 126.6 . . ?
N13_1 C16_1 H16_1 126.6 . . ?
C16_1 C17_1 C18_1 106.4(3) . . ?
C16_1 C17_1 H17_1 126.8 . . ?
C18_1 C17_1 H17_1 126.8 . . ?
N14_1 C18_1 C17_1 111.0(3) . . ?
N14_1 C18_1 H18_1 124.5 . . ?
C17_1 C18_1 H18_1 124.5 . . ?
C1_11 O_11 H0_11 109.5 . . ?
O_11 C1_11 C2_11 110.4(4) . . ?
O_11 C1_11 H1A_11 109.6 . . ?
C2_11 C1_11 H1A_11 109.6 . . ?
O_11 C1_11 H1B_11 109.6 . . ?
C2_11 C1_11 H1B_11 109.6 . . ?
H1A_11 C1_11 H1B_11 108.1 . . ?
C1_11 C2_11 H2A_11 109.5 . . ?
C1_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C1_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?

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
C1_1 N1_1 N2_1 N3_1 -0.7(2) . . . . ?
Fe1_1 N1_1 N2_1 N3_1 173.78(17) . . . . ?
N1_1 N2_1 N3_1 N4_1 0.6(3) . . . . ?
N2_1 N3_1 N4_1 C1_1 -0.3(3) . . . . ?
C7_1 N6_1 N7_1 C9_1 0.1(2) . . . . ?
C6_1 N6_1 N7_1 C9_1 -179.38(19) . . . . ?
C7_1 N6_1 N7_1 Fe1_1 178.58(14) . . . . ?
C6_1 N6_1 N7_1 Fe1_1 -0.9(2) . . . . ?
C10_1 N8_1 N9_1 N10_1 -0.1(3) . . . . ?
Fe1_1 N8_1 N9_1 N10_1 -171.43(18) . . . . ?
N8_1 N9_1 N10_1 N11_1 -0.2(3) . . . . ?
N9_1 N10_1 N11_1 C10_1 0.3(3) . . . . ?
C16_1 N13_1 N14_1 C18_1 -0.4(2) . . . . ?
C15_1 N13_1 N14_1 C18_1 -178.28(19) . . . . ?
C16_1 N13_1 N14_1 Fe1_1 175.00(14) . . . . ?
C15_1 N13_1 N14_1 Fe1_1 -2.9(2) . . . . ?
N3_1 N4_1 C1_1 N1_1 -0.2(3) . . . . ?
N3_1 N4_1 C1_1 C2_1 177.7(2) . . . . ?
N2_1 N1_1 C1_1 N4_1 0.6(3) . . . . ?
Fe1_1 N1_1 C1_1 N4_1 -175.65(15) . . . . ?
N2_1 N1_1 C1_1 C2_1 -177.55(19) . . . . ?
Fe1_1 N1_1 C1_1 C2_1 6.2(3) . . . . ?
C6_1 N5_1 C2_1 C3_1 0.5(3) . . . . ?
Fe1_1 N5_1 C2_1 C3_1 179.71(17) . . . . ?
C6_1 N5_1 C2_1 C1_1 179.05(18) . . . . ?
Fe1_1 N5_1 C2_1 C1_1 -1.7(2) . . . . ?
N4_1 C1_1 C2_1 N5_1 179.0(2) . . . . ?
N1_1 C1_1 C2_1 N5_1 -3.2(3) . . . . ?
N4_1 C1_1 C2_1 C3_1 -2.5(4) . . . . ?
N1_1 C1_1 C2_1 C3_1 175.3(2) . . . . ?
N5_1 C2_1 C3_1 C4_1 0.4(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 -178.0(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.7(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.2(4) . . . . ?
C2_1 N5_1 C6_1 C5_1 -1.1(3) . . . . ?
Fe1_1 N5_1 C6_1 C5_1 179.71(17) . . . . ?
C2_1 N5_1 C6_1 N6_1 178.82(17) . . . . ?
Fe1_1 N5_1 C6_1 N6_1 -0.4(2) . . . . ?
C4_1 C5_1 C6_1 N5_1 0.7(3) . . . . ?
C4_1 C5_1 C6_1 N6_1 -179.1(2) . . . . ?
C7_1 N6_1 C6_1 N5_1 -178.5(2) . . . . ?
N7_1 N6_1 C6_1 N5_1 0.8(3) . . . . ?
C7_1 N6_1 C6_1 C5_1 1.4(4) . . . . ?
N7_1 N6_1 C6_1 C5_1 -179.3(2) . . . . ?
N7_1 N6_1 C7_1 C8_1 -0.5(3) . . . . ?
C6_1 N6_1 C7_1 C8_1 178.8(2) . . . . ?
N6_1 C7_1 C8_1 C9_1 0.8(3) . . . . ?
N6_1 N7_1 C9_1 C8_1 0.4(3) . . . . ?
Fe1_1 N7_1 C9_1 C8_1 -177.41(18) . . . . ?
C7_1 C8_1 C9_1 N7_1 -0.8(3) . . . . ?
N10_1 N11_1 C10_1 N8_1 -0.3(3) . . . . ?
N10_1 N11_1 C10_1 C11_1 178.7(2) . . . . ?
N9_1 N8_1 C10_1 N11_1 0.3(3) . . . . ?
Fe1_1 N8_1 C10_1 N11_1 174.12(16) . . . . ?
N9_1 N8_1 C10_1 C11_1 -178.9(2) . . . . ?
Fe1_1 N8_1 C10_1 C11_1 -5.0(3) . . . . ?
C15_1 N12_1 C11_1 C12_1 -0.3(3) . . . . ?
Fe1_1 N12_1 C11_1 C12_1 -175.49(19) . . . . ?
C15_1 N12_1 C11_1 C10_1 178.96(18) . . . . ?
Fe1_1 N12_1 C11_1 C10_1 3.7(2) . . . . ?
N11_1 C10_1 C11_1 N12_1 -178.0(2) . . . . ?
N8_1 C10_1 C11_1 N12_1 1.0(3) . . . . ?
N11_1 C10_1 C11_1 C12_1 1.1(4) . . . . ?
N8_1 C10_1 C11_1 C12_1 -179.9(2) . . . . ?
N12_1 C11_1 C12_1 C13_1 2.2(4) . . . . ?
C10_1 C11_1 C12_1 C13_1 -176.9(2) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.8(4) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.3(4) . . . . ?
C11_1 N12_1 C15_1 C14_1 -2.1(3) . . . . ?
Fe1_1 N12_1 C15_1 C14_1 173.01(17) . . . . ?
C11_1 N12_1 C15_1 N13_1 178.25(18) . . . . ?
Fe1_1 N12_1 C15_1 N13_1 -6.7(2) . . . . ?
C13_1 C14_1 C15_1 N12_1 2.3(4) . . . . ?
C13_1 C14_1 C15_1 N13_1 -178.0(2) . . . . ?
C16_1 N13_1 C15_1 N12_1 -171.3(2) . . . . ?
N14_1 N13_1 C15_1 N12_1 6.0(3) . . . . ?
C16_1 N13_1 C15_1 C14_1 9.0(4) . . . . ?
N14_1 N13_1 C15_1 C14_1 -173.6(2) . . . . ?
N14_1 N13_1 C16_1 C17_1 0.0(3) . . . . ?
C15_1 N13_1 C16_1 C17_1 177.5(2) . . . . ?
N13_1 C16_1 C17_1 C18_1 0.4(3) . . . . ?
N13_1 N14_1 C18_1 C17_1 0.7(3) . . . . ?
Fe1_1 N14_1 C18_1 C17_1 -172.85(18) . . . . ?
C16_1 C17_1 C18_1 N14_1 -0.7(3) . . . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_FeSCO_E_100K
_database_code_depnum_ccdc_archive 'CCDC 1055434'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H12 Fe N14, C2H4O'
_chemical_formula_sum            'C20 H18 Fe N14 O'
_chemical_formula_weight         526.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3456 0.8265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   23.815(29)
_cell_length_b                   14.299(5)
_cell_length_c                   17.265(5)
_cell_angle_alpha                90
_cell_angle_beta                 131.676(33)
_cell_angle_gamma                90
_cell_volume                     4391(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    368
_cell_measurement_theta_min      1.800
_cell_measurement_theta_max      28.227

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.702
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700


_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10560
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.800
_diffrn_reflns_theta_max         28.227
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             5480
_reflns_number_gt                3994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0


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

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep3 for Windows - PyMol'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq or Ufactors=1.5Ueq. Anisotropic thermal motion 
modeling as then been applied to atoms with full occupancy.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²+13.8476P] 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         5480
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1933
_refine_ls_wR_factor_gt          0.1573
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1_1 Fe 0.20928(2) 0.97182(3) 0.12217(4) 0.03957(17) Uani 1 1 d . . . . .
N1_1 N 0.14186(17) 0.8820(2) 0.0073(2) 0.0464(6) Uani 1 1 d . . . . .
N2_1 N 0.1350(2) 0.8320(2) -0.0685(3) 0.0559(8) Uani 1 1 d . . . . .
N3_1 N 0.07447(19) 0.7849(2) -0.1208(3) 0.0604(9) Uani 1 1 d . . . . .
N4_1 N 0.04146(17) 0.8029(2) -0.0796(3) 0.0562(8) Uani 1 1 d . . . . .
N5_1 N 0.13611(15) 0.96885(18) 0.1375(2) 0.0430(6) Uani 1 1 d . . . . .
N6_1 N 0.20681(16) 1.07086(19) 0.2712(2) 0.0448(6) Uani 1 1 d . . . . .
N7_1 N 0.24800(16) 1.0614(2) 0.2404(2) 0.0476(7) Uani 1 1 d . . . . .
N8_1 N 0.17771(15) 1.0687(2) 0.0116(2) 0.0450(6) Uani 1 1 d . . . . .
N9_1 N 0.12249(16) 1.1259(2) -0.0548(3) 0.0514(7) Uani 1 1 d . . . . .
N10_1 N 0.13615(17) 1.1731(2) -0.1100(3) 0.0536(8) Uani 1 1 d . . . . .
N11_1 N 0.19997(17) 1.1475(2) -0.0821(3) 0.0515(7) Uani 1 1 d . . . . .
N12_1 N 0.28780(14) 0.97022(18) 0.1179(2) 0.0400(6) Uani 1 1 d . . . . .
N13_1 N 0.33219(14) 0.85748(19) 0.2422(2) 0.0428(6) Uani 1 1 d . . . . .
N14_1 N 0.27242(15) 0.8758(2) 0.2325(2) 0.0425(6) Uani 1 1 d . . . . .
C1_1 C 0.08456(19) 0.8633(2) -0.0004(3) 0.0466(8) Uani 1 1 d . . . . .
C2_1 C 0.07919(18) 0.9118(2) 0.0736(3) 0.0454(7) Uani 1 1 d . . . . .
C3_1 C 0.02720(19) 0.9076(3) 0.0848(3) 0.0512(8) Uani 1 1 d . . . . .
H3_1 H -0.0149 0.8673 0.0406 0.061 Uiso 1 1 calc R U . . .
C4_1 C 0.0341(2) 0.9622(3) 0.1611(3) 0.0523(9) Uani 1 1 d . . . . .
H4_1 H -0.0036 0.9571 0.1652 0.063 Uiso 1 1 calc R U . . .
C5_1 C 0.09296(19) 1.0208(3) 0.2270(3) 0.0481(8) Uani 1 1 d . . . . .
H5_1 H 0.0991 1.0579 0.2778 0.058 Uiso 1 1 calc R U . . .
C6_1 C 0.14246(19) 1.0201(2) 0.2116(3) 0.0428(7) Uani 1 1 d . . . . .
C7_1 C 0.2374(2) 1.1297(3) 0.3556(3) 0.0530(9) Uani 1 1 d . . . . .
H7_1 H 0.2181 1.1445 0.3878 0.064 Uiso 1 1 calc R U . . .
C8_1 C 0.2989(2) 1.1591(3) 0.3792(3) 0.0579(10) Uani 1 1 d . . . . .
H8_1 H 0.3341 1.2014 0.4336 0.070 Uiso 1 1 calc R U . . .
C9_1 C 0.3045(2) 1.1157(3) 0.3073(3) 0.0543(9) Uani 1 1 d . . . . .
H9_1 H 0.3450 1.1262 0.3096 0.065 Uiso 1 1 calc R U . . .
C10_1 C 0.22379(18) 1.0843(2) -0.0073(3) 0.0441(7) Uani 1 1 d . . . . .
C11_1 C 0.28884(18) 1.0289(2) 0.0541(3) 0.0427(7) Uani 1 1 d . . . . .
C12_1 C 0.3453(2) 1.0308(3) 0.0523(3) 0.0510(8) Uani 1 1 d . . . . .
H12_1 H 0.3459 1.0722 0.0098 0.061 Uiso 1 1 calc R U . . .
C13_1 C 0.4007(2) 0.9673(3) 0.1174(3) 0.0552(9) Uani 1 1 d . . . . .
H13_1 H 0.4419 0.9636 0.1202 0.066 Uiso 1 1 calc R U . . .
C14_1 C 0.39962(18) 0.9064(3) 0.1813(3) 0.0489(8) Uani 1 1 d . . . . .
H14_1 H 0.4390 0.8625 0.2249 0.059 Uiso 1 1 calc R U . . .
C15_1 C 0.34171(17) 0.9112(2) 0.1801(3) 0.0413(7) Uani 1 1 d . . . . .
C16_1 C 0.37433(19) 0.7929(2) 0.3203(3) 0.0499(8) Uani 1 1 d . . . . .
H16_1 H 0.4200 0.7671 0.3434 0.060 Uiso 1 1 calc R U . . .
C17_1 C 0.3421(2) 0.7698(3) 0.3616(3) 0.0547(9) Uani 1 1 d . . . . .
H17_1 H 0.3603 0.7277 0.4166 0.066 Uiso 1 1 calc R U . . .
C18_1 C 0.2786(2) 0.8216(2) 0.3050(3) 0.0482(8) Uani 1 1 d . . . . .
H18_1 H 0.2430 0.8212 0.3133 0.058 Uiso 1 1 calc R U . . .
O_11 O 0.0893(2) 1.3168(3) -0.2678(3) 0.0988(14) Uani 1 1 d . . . . .
H0_11 H 0.0922 1.2762 -0.2301 0.148 Uiso 1 1 calc R U . . .
C1_11 C 0.0165(3) 1.3338(4) -0.3508(5) 0.0818(15) Uani 1 1 d . . . . .
H1A_11 H -0.0079 1.3624 -0.3275 0.098 Uiso 1 1 calc R U . . .
H1B_11 H -0.0093 1.2740 -0.3857 0.098 Uiso 1 1 calc R U . . .
C2_11 C 0.0079(3) 1.4021(4) -0.4313(4) 0.0813(15) Uani 1 1 d . . . . .
H2A_11 H 0.0246 1.3699 -0.4629 0.16(3) Uiso 1 1 calc R . . . .
H2B_11 H 0.0386 1.4581 -0.3949 0.243 Uiso 1 1 calc R U . . .
H2C_11 H -0.0450 1.4203 -0.4854 0.243 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1_1 N12_1 1.920(4) . ?
Fe1_1 N5_1 1.929(4) . ?
Fe1_1 N1_1 1.981(3) . ?
Fe1_1 N14_1 1.991(3) . ?
Fe1_1 N7_1 2.039(3) . ?
Fe1_1 N8_1 2.054(3) . ?
N1_1 C1_1 1.307(5) . ?
N1_1 N2_1 1.403(5) . ?
N2_1 N3_1 1.271(5) . ?
N3_1 N4_1 1.390(5) . ?
N4_1 C1_1 1.344(5) . ?
N5_1 C2_1 1.316(4) . ?
N5_1 C6_1 1.393(5) . ?
N6_1 C6_1 1.355(4) . ?
N6_1 C7_1 1.397(5) . ?
N6_1 N7_1 1.399(5) . ?
N7_1 C9_1 1.296(5) . ?
N8_1 N9_1 1.306(4) . ?
N8_1 C10_1 1.355(5) . ?
N9_1 N10_1 1.372(5) . ?
N10_1 N11_1 1.304(5) . ?
N11_1 C10_1 1.353(5) . ?
N12_1 C15_1 1.296(4) . ?
N12_1 C11_1 1.398(5) . ?
N13_1 N14_1 1.343(4) . ?
N13_1 C16_1 1.370(5) . ?
N13_1 C15_1 1.455(5) . ?
N14_1 C18_1 1.394(5) . ?
C1_1 C2_1 1.532(5) . ?
C2_1 C3_1 1.375(5) . ?
C3_1 C4_1 1.443(6) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.356(5) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.370(5) . ?
C5_1 H5_1 0.9500 . ?
C7_1 C8_1 1.302(6) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.472(6) . ?
C8_1 H8_1 0.9500 . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.402(5) . ?
C11_1 C12_1 1.365(5) . ?
C12_1 C13_1 1.363(6) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.419(6) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.366(5) . ?
C14_1 H14_1 0.9500 . ?
C16_1 C17_1 1.393(6) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.351(5) . ?
C17_1 H17_1 0.9500 . ?
C18_1 H18_1 0.9500 . ?
O_11 C1_11 1.347(6) . ?
O_11 H0_11 0.8400 . ?
C1_11 C2_11 1.595(8) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1B_11 0.9900 . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12_1 Fe1_1 N5_1 175.35(12) . . ?
N12_1 Fe1_1 N1_1 96.64(14) . . ?
N5_1 Fe1_1 N1_1 85.30(14) . . ?
N12_1 Fe1_1 N14_1 83.86(13) . . ?
N5_1 Fe1_1 N14_1 91.74(13) . . ?
N1_1 Fe1_1 N14_1 95.97(13) . . ?
N12_1 Fe1_1 N7_1 104.04(13) . . ?
N5_1 Fe1_1 N7_1 74.03(13) . . ?
N1_1 Fe1_1 N7_1 159.31(13) . . ?
N14_1 Fe1_1 N7_1 85.68(12) . . ?
N12_1 Fe1_1 N8_1 74.70(12) . . ?
N5_1 Fe1_1 N8_1 109.67(12) . . ?
N1_1 Fe1_1 N8_1 87.40(12) . . ?
N14_1 Fe1_1 N8_1 158.55(12) . . ?
N7_1 Fe1_1 N8_1 98.59(13) . . ?
C1_1 N1_1 N2_1 109.6(3) . . ?
C1_1 N1_1 Fe1_1 109.3(3) . . ?
N2_1 N1_1 Fe1_1 141.1(3) . . ?
N3_1 N2_1 N1_1 107.8(3) . . ?
N2_1 N3_1 N4_1 107.4(3) . . ?
C1_1 N4_1 N3_1 109.3(3) . . ?
C2_1 N5_1 C6_1 121.2(3) . . ?
C2_1 N5_1 Fe1_1 114.8(3) . . ?
C6_1 N5_1 Fe1_1 123.9(2) . . ?
C6_1 N6_1 C7_1 131.1(3) . . ?
C6_1 N6_1 N7_1 112.6(3) . . ?
C7_1 N6_1 N7_1 116.4(3) . . ?
C9_1 N7_1 N6_1 100.3(3) . . ?
C9_1 N7_1 Fe1_1 141.1(3) . . ?
N6_1 N7_1 Fe1_1 118.5(2) . . ?
N9_1 N8_1 C10_1 101.0(3) . . ?
N9_1 N8_1 Fe1_1 140.4(3) . . ?
C10_1 N8_1 Fe1_1 118.7(2) . . ?
N8_1 N9_1 N10_1 110.6(3) . . ?
N11_1 N10_1 N9_1 111.2(3) . . ?
N10_1 N11_1 C10_1 100.7(3) . . ?
C15_1 N12_1 C11_1 121.1(3) . . ?
C15_1 N12_1 Fe1_1 115.4(3) . . ?
C11_1 N12_1 Fe1_1 123.4(2) . . ?
N14_1 N13_1 C16_1 106.0(3) . . ?
N14_1 N13_1 C15_1 118.5(3) . . ?
C16_1 N13_1 C15_1 135.2(3) . . ?
N13_1 N14_1 C18_1 108.0(3) . . ?
N13_1 N14_1 Fe1_1 108.5(2) . . ?
C18_1 N14_1 Fe1_1 143.4(2) . . ?
N1_1 C1_1 N4_1 105.9(4) . . ?
N1_1 C1_1 C2_1 118.9(3) . . ?
N4_1 C1_1 C2_1 135.2(3) . . ?
N5_1 C2_1 C3_1 115.5(4) . . ?
N5_1 C2_1 C1_1 111.6(3) . . ?
C3_1 C2_1 C1_1 132.8(3) . . ?
C2_1 C3_1 C4_1 122.5(3) . . ?
C2_1 C3_1 H3_1 118.7 . . ?
C4_1 C3_1 H3_1 118.7 . . ?
C5_1 C4_1 C3_1 121.7(4) . . ?
C5_1 C4_1 H4_1 119.1 . . ?
C3_1 C4_1 H4_1 119.1 . . ?
C4_1 C5_1 C6_1 112.1(4) . . ?
C4_1 C5_1 H5_1 123.9 . . ?
C6_1 C5_1 H5_1 123.9 . . ?
N6_1 C6_1 C5_1 122.2(3) . . ?
N6_1 C6_1 N5_1 110.9(3) . . ?
C5_1 C6_1 N5_1 126.8(3) . . ?
C8_1 C7_1 N6_1 102.6(4) . . ?
C8_1 C7_1 H7_1 128.7 . . ?
N6_1 C7_1 H7_1 128.7 . . ?
C7_1 C8_1 C9_1 108.3(4) . . ?
C7_1 C8_1 H8_1 125.8 . . ?
C9_1 C8_1 H8_1 125.8 . . ?
N7_1 C9_1 C8_1 112.4(4) . . ?
N7_1 C9_1 H9_1 123.8 . . ?
C8_1 C9_1 H9_1 123.8 . . ?
N11_1 C10_1 N8_1 116.5(3) . . ?
N11_1 C10_1 C11_1 130.5(3) . . ?
N8_1 C10_1 C11_1 113.0(3) . . ?
C12_1 C11_1 N12_1 124.3(3) . . ?
C12_1 C11_1 C10_1 125.6(4) . . ?
N12_1 C11_1 C10_1 110.2(3) . . ?
C13_1 C12_1 C11_1 113.4(4) . . ?
C13_1 C12_1 H12_1 123.3 . . ?
C11_1 C12_1 H12_1 123.3 . . ?
C12_1 C13_1 C14_1 122.8(3) . . ?
C12_1 C13_1 H13_1 118.6 . . ?
C14_1 C13_1 H13_1 118.6 . . ?
C15_1 C14_1 C13_1 119.8(3) . . ?
C15_1 C14_1 H14_1 120.1 . . ?
C13_1 C14_1 H14_1 120.1 . . ?
N12_1 C15_1 C14_1 118.6(3) . . ?
N12_1 C15_1 N13_1 113.6(3) . . ?
C14_1 C15_1 N13_1 127.8(3) . . ?
N13_1 C16_1 C17_1 111.8(3) . . ?
N13_1 C16_1 H16_1 124.1 . . ?
C17_1 C16_1 H16_1 124.1 . . ?
C18_1 C17_1 C16_1 103.4(4) . . ?
C18_1 C17_1 H17_1 128.3 . . ?
C16_1 C17_1 H17_1 128.3 . . ?
C17_1 C18_1 N14_1 110.7(4) . . ?
C17_1 C18_1 H18_1 124.6 . . ?
N14_1 C18_1 H18_1 124.6 . . ?
C1_11 O_11 H0_11 109.5 . . ?
O_11 C1_11 C2_11 111.5(4) . . ?
O_11 C1_11 H1A_11 109.3 . . ?
C2_11 C1_11 H1A_11 109.3 . . ?
O_11 C1_11 H1B_11 109.3 . . ?
C2_11 C1_11 H1B_11 109.3 . . ?
H1A_11 C1_11 H1B_11 108.0 . . ?
C1_11 C2_11 H2A_11 109.5 . . ?
C1_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C1_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?

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
C1_1 N1_1 N2_1 N3_1 0.4(4) . . . . ?
Fe1_1 N1_1 N2_1 N3_1 -179.4(3) . . . . ?
N1_1 N2_1 N3_1 N4_1 -0.4(4) . . . . ?
N2_1 N3_1 N4_1 C1_1 0.3(4) . . . . ?
C6_1 N6_1 N7_1 C9_1 179.6(3) . . . . ?
C7_1 N6_1 N7_1 C9_1 -0.1(4) . . . . ?
C6_1 N6_1 N7_1 Fe1_1 -3.2(4) . . . . ?
C7_1 N6_1 N7_1 Fe1_1 177.1(2) . . . . ?
C10_1 N8_1 N9_1 N10_1 -0.1(4) . . . . ?
Fe1_1 N8_1 N9_1 N10_1 -179.1(3) . . . . ?
N8_1 N9_1 N10_1 N11_1 0.6(4) . . . . ?
N9_1 N10_1 N11_1 C10_1 -0.8(4) . . . . ?
C16_1 N13_1 N14_1 C18_1 -0.2(3) . . . . ?
C15_1 N13_1 N14_1 C18_1 -175.2(3) . . . . ?
C16_1 N13_1 N14_1 Fe1_1 178.7(2) . . . . ?
C15_1 N13_1 N14_1 Fe1_1 3.6(3) . . . . ?
N2_1 N1_1 C1_1 N4_1 -0.2(4) . . . . ?
Fe1_1 N1_1 C1_1 N4_1 179.7(2) . . . . ?
N2_1 N1_1 C1_1 C2_1 -178.9(3) . . . . ?
Fe1_1 N1_1 C1_1 C2_1 1.0(4) . . . . ?
N3_1 N4_1 C1_1 N1_1 -0.1(4) . . . . ?
N3_1 N4_1 C1_1 C2_1 178.3(4) . . . . ?
C6_1 N5_1 C2_1 C3_1 0.7(5) . . . . ?
Fe1_1 N5_1 C2_1 C3_1 178.9(2) . . . . ?
C6_1 N5_1 C2_1 C1_1 -179.9(3) . . . . ?
Fe1_1 N5_1 C2_1 C1_1 -1.7(3) . . . . ?
N1_1 C1_1 C2_1 N5_1 0.4(4) . . . . ?
N4_1 C1_1 C2_1 N5_1 -177.8(4) . . . . ?
N1_1 C1_1 C2_1 C3_1 179.6(4) . . . . ?
N4_1 C1_1 C2_1 C3_1 1.5(7) . . . . ?
N5_1 C2_1 C3_1 C4_1 0.2(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -179.0(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.4(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.3(5) . . . . ?
C7_1 N6_1 C6_1 C5_1 1.0(6) . . . . ?
N7_1 N6_1 C6_1 C5_1 -178.6(3) . . . . ?
C7_1 N6_1 C6_1 N5_1 -178.0(3) . . . . ?
N7_1 N6_1 C6_1 N5_1 2.3(4) . . . . ?
C4_1 C5_1 C6_1 N6_1 -177.6(3) . . . . ?
C4_1 C5_1 C6_1 N5_1 1.2(5) . . . . ?
C2_1 N5_1 C6_1 N6_1 177.4(3) . . . . ?
Fe1_1 N5_1 C6_1 N6_1 -0.6(4) . . . . ?
C2_1 N5_1 C6_1 C5_1 -1.5(5) . . . . ?
Fe1_1 N5_1 C6_1 C5_1 -179.6(3) . . . . ?
C6_1 N6_1 C7_1 C8_1 -179.2(4) . . . . ?
N7_1 N6_1 C7_1 C8_1 0.4(4) . . . . ?
N6_1 C7_1 C8_1 C9_1 -0.5(4) . . . . ?
N6_1 N7_1 C9_1 C8_1 -0.2(4) . . . . ?
Fe1_1 N7_1 C9_1 C8_1 -176.3(3) . . . . ?
C7_1 C8_1 C9_1 N7_1 0.5(5) . . . . ?
N10_1 N11_1 C10_1 N8_1 0.8(4) . . . . ?
N10_1 N11_1 C10_1 C11_1 178.9(4) . . . . ?
N9_1 N8_1 C10_1 N11_1 -0.4(4) . . . . ?
Fe1_1 N8_1 C10_1 N11_1 178.8(2) . . . . ?
N9_1 N8_1 C10_1 C11_1 -178.9(3) . . . . ?
Fe1_1 N8_1 C10_1 C11_1 0.3(4) . . . . ?
C15_1 N12_1 C11_1 C12_1 -1.0(5) . . . . ?
Fe1_1 N12_1 C11_1 C12_1 177.9(3) . . . . ?
C15_1 N12_1 C11_1 C10_1 178.6(3) . . . . ?
Fe1_1 N12_1 C11_1 C10_1 -2.5(4) . . . . ?
N11_1 C10_1 C11_1 C12_1 2.5(6) . . . . ?
N8_1 C10_1 C11_1 C12_1 -179.2(3) . . . . ?
N11_1 C10_1 C11_1 N12_1 -177.1(3) . . . . ?
N8_1 C10_1 C11_1 N12_1 1.2(4) . . . . ?
N12_1 C11_1 C12_1 C13_1 1.7(5) . . . . ?
C10_1 C11_1 C12_1 C13_1 -177.9(4) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.7(6) . . . . ?
C12_1 C13_1 C14_1 C15_1 -1.0(6) . . . . ?
C11_1 N12_1 C15_1 C14_1 -0.8(5) . . . . ?
Fe1_1 N12_1 C15_1 C14_1 -179.8(2) . . . . ?
C11_1 N12_1 C15_1 N13_1 178.6(3) . . . . ?
Fe1_1 N12_1 C15_1 N13_1 -0.4(4) . . . . ?
C13_1 C14_1 C15_1 N12_1 1.7(5) . . . . ?
C13_1 C14_1 C15_1 N13_1 -177.6(3) . . . . ?
N14_1 N13_1 C15_1 N12_1 -2.3(4) . . . . ?
C16_1 N13_1 C15_1 N12_1 -175.6(3) . . . . ?
N14_1 N13_1 C15_1 C14_1 177.1(3) . . . . ?
C16_1 N13_1 C15_1 C14_1 3.8(6) . . . . ?
N14_1 N13_1 C16_1 C17_1 -0.4(4) . . . . ?
C15_1 N13_1 C16_1 C17_1 173.4(3) . . . . ?
N13_1 C16_1 C17_1 C18_1 0.8(4) . . . . ?
C16_1 C17_1 C18_1 N14_1 -0.9(4) . . . . ?
N13_1 N14_1 C18_1 C17_1 0.7(4) . . . . ?
Fe1_1 N14_1 C18_1 C17_1 -177.4(3) . . . . ?

_refine_diff_density_max         0.847
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.077
