# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_s16gkk5
_database_code_depnum_ccdc_archive 'CCDC 1546492'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C17 H13 Fe N3 O2), H2 O'
_chemical_formula_sum            'C34 H28 Fe2 N6 O5'
_chemical_formula_weight         712.32

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

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   9.6685(4)
_cell_length_b                   9.6685(4)
_cell_length_c                   27.3428(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2213.56(19)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4354
_cell_measurement_theta_min      2.8420
_cell_measurement_theta_max      23.4750

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             1098
_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    1.039
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_T_min  0.55302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.786
_oxdiff_exptl_absorpt_empirical_full_max 1.476
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.2300
_diffrn_reflns_number            20223
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.853
_diffrn_reflns_theta_max         29.589
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3776
_reflns_number_gt                2710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.672
_reflns_Friedel_fraction_max     0.866
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
The crystal was weakly diffracting especially at higher angles.
The asymmetric unit contains one Fe-complex and 0.5 molecules of water 
which is sitting on a 2-fold axis. The hydrogen atoms of the water molecule 
were located inn the diference Fourier map and refined with restraints. 
The NH-group in the 5 membered ring connected to Ferrocene 
is delocalised with the hydrogen atoms refined with bond length restraint and 50% occupation.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+1.3178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 845 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3776
_refine_ls_number_parameters     224
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.86265(12) 1.16036(12) 0.45530(3) 0.0351(3) Uani 1 1 d . . . . .
N1 N 0.4957(8) 0.7909(9) 0.4005(2) 0.0503(18) Uani 1 1 d D . . . .
H1A H 0.517(16) 0.875(9) 0.383(4) 0.02(3) Uiso 0.5 1 d D . P . .
N2 N 0.2546(10) 0.2749(12) 0.3094(2) 0.066(2) Uani 1 1 d . . . . .
N3 N 0.5929(8) 0.6949(8) 0.4575(2) 0.0430(15) Uani 1 1 d D . . . .
H3B H 0.640(14) 0.658(15) 0.476(3) 0.02(3) Uiso 0.5 1 d D . P . .
O1 O 0.1739(9) 0.3150(10) 0.2839(2) 0.081(2) Uani 1 1 d . . . . .
O2 O 0.2600(9) 0.1495(8) 0.3050(2) 0.0709(19) Uani 1 1 d . . . . .
C1 C 1.0633(9) 1.1462(9) 0.4411(2) 0.0403(17) Uani 1 1 d . . . . .
H1 H 1.094908 1.080170 0.457721 0.048 Uiso 1 1 calc R U . . .
C2 C 0.9656(9) 1.1051(9) 0.3991(2) 0.0394(16) Uani 1 1 d . . . . .
H2 H 0.920612 1.005321 0.382605 0.047 Uiso 1 1 calc R U . . .
C3 C 0.9454(10) 1.2293(11) 0.3857(2) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.885223 1.231361 0.358542 0.062 Uiso 1 1 calc R U . . .
C4 C 1.0326(11) 1.3586(10) 0.4204(3) 0.055(2) Uani 1 1 d . . . . .
H4 H 1.039334 1.459984 0.420561 0.066 Uiso 1 1 calc R U . . .
C5 C 1.1050(8) 1.3031(10) 0.4537(2) 0.0453(19) Uani 1 1 d . . . . .
H5 H 1.171286 1.362283 0.480326 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6309(9) 1.1028(11) 0.4553(3) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.574053 1.109723 0.427956 0.061 Uiso 1 1 calc R U . . .
C7 C 0.7166(10) 1.2249(12) 0.4896(3) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.726667 1.327782 0.489650 0.068 Uiso 1 1 calc R U . . .
C8 C 0.7846(9) 1.1683(10) 0.5238(3) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.848964 1.227179 0.550813 0.061 Uiso 1 1 calc R U . . .
C9 C 0.7423(9) 1.0097(9) 0.5117(2) 0.0438(18) Uani 1 1 d . . . . .
H9 H 0.772250 0.942682 0.528564 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6434(9) 0.9707(10) 0.4682(3) 0.0419(18) Uani 1 1 d . . . . .
C11 C 0.5788(8) 0.8182(9) 0.4426(2) 0.0396(18) Uani 1 1 d . . . . .
C12 C 0.4519(8) 0.6329(10) 0.3888(3) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.3630(10) 0.5355(11) 0.3498(3) 0.052(2) Uani 1 1 d . . . . .
H13 H 0.316714 0.569012 0.325157 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3486(10) 0.3839(11) 0.3503(3) 0.060(3) Uani 1 1 d . . . . .
C15 C 0.4090(11) 0.3235(11) 0.3831(3) 0.060(2) Uani 1 1 d . . . . .
H15 H 0.393747 0.218954 0.379850 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4933(11) 0.4214(11) 0.4213(3) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.536150 0.384357 0.445945 0.069 Uiso 1 1 calc R U . . .
C17 C 0.5160(9) 0.5750(9) 0.4238(2) 0.046(2) Uani 1 1 d . . . . .
O3 O 0.4742(10) 1.000000 0.333333 0.079(3) Uani 1 2 d DGS T P . .
H3A H 0.366852 0.935700 0.347913 0.095 Uiso 1 1 d DG 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
Fe C6 2.021(8) . ?
Fe C10 2.023(8) . ?
Fe C4 2.033(8) . ?
Fe C8 2.035(7) . ?
Fe C7 2.036(8) . ?
Fe C5 2.040(7) . ?
Fe C9 2.040(7) . ?
Fe C2 2.042(7) . ?
Fe C3 2.043(7) . ?
Fe C1 2.049(8) . ?
N1 C11 1.353(9) . ?
N1 C12 1.403(11) . ?
N1 H1A 0.88(3) . ?
N2 O1 1.243(10) . ?
N2 O2 1.245(10) . ?
N2 C14 1.493(11) . ?
N3 C11 1.330(10) . ?
N3 C17 1.373(9) . ?
N3 H3B 0.86(3) . ?
C1 C5 1.404(11) . ?
C1 C2 1.413(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.360(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.456(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(12) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.387(12) . ?
C6 C7 1.409(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.454(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.460(11) . ?
C12 C13 1.398(10) . ?
C12 C17 1.400(12) . ?
C13 C14 1.401(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.352(14) . ?
C15 C16 1.371(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(13) . ?
C16 H16 0.9500 . ?
O3 H3A 0.9886 . ?
O3 H3A 0.989(9) 5_675 ?

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
C6 Fe C10 40.1(3) . . ?
C6 Fe C4 121.5(4) . . ?
C10 Fe C4 157.3(4) . . ?
C6 Fe C8 68.2(3) . . ?
C10 Fe C8 68.5(3) . . ?
C4 Fe C8 122.4(3) . . ?
C6 Fe C7 40.6(3) . . ?
C10 Fe C7 67.9(4) . . ?
C4 Fe C7 106.6(4) . . ?
C8 Fe C7 40.3(4) . . ?
C6 Fe C5 157.9(4) . . ?
C10 Fe C5 161.0(3) . . ?
C4 Fe C5 40.4(3) . . ?
C8 Fe C5 108.5(3) . . ?
C7 Fe C5 122.7(3) . . ?
C6 Fe C9 69.2(4) . . ?
C10 Fe C9 41.9(3) . . ?
C4 Fe C9 158.7(3) . . ?
C8 Fe C9 40.6(3) . . ?
C7 Fe C9 68.6(4) . . ?
C5 Fe C9 123.5(3) . . ?
C6 Fe C2 123.1(3) . . ?
C10 Fe C2 108.7(3) . . ?
C4 Fe C2 67.9(3) . . ?
C8 Fe C2 160.2(3) . . ?
C7 Fe C2 158.6(3) . . ?
C5 Fe C2 67.4(3) . . ?
C9 Fe C2 124.1(3) . . ?
C6 Fe C3 106.8(3) . . ?
C10 Fe C3 121.3(3) . . ?
C4 Fe C3 41.9(3) . . ?
C8 Fe C3 159.6(4) . . ?
C7 Fe C3 123.3(4) . . ?
C5 Fe C3 68.2(3) . . ?
C9 Fe C3 158.1(3) . . ?
C2 Fe C3 38.9(3) . . ?
C6 Fe C1 159.7(3) . . ?
C10 Fe C1 124.8(3) . . ?
C4 Fe C1 68.2(3) . . ?
C8 Fe C1 123.9(3) . . ?
C7 Fe C1 158.8(3) . . ?
C5 Fe C1 40.2(3) . . ?
C9 Fe C1 108.5(3) . . ?
C2 Fe C1 40.4(3) . . ?
C3 Fe C1 67.4(3) . . ?
C11 N1 C12 103.5(7) . . ?
C11 N1 H1A 117(9) . . ?
C12 N1 H1A 133(8) . . ?
O1 N2 O2 126.0(8) . . ?
O1 N2 C14 117.1(9) . . ?
O2 N2 C14 116.8(8) . . ?
C11 N3 C17 107.3(6) . . ?
C11 N3 H3B 149(9) . . ?
C17 N3 H3B 102(9) . . ?
C5 C1 C2 107.1(6) . . ?
C5 C1 Fe 69.6(4) . . ?
C2 C1 Fe 69.5(4) . . ?
C5 C1 H1 126.5 . . ?
C2 C1 H1 126.5 . . ?
Fe C1 H1 126.0 . . ?
C3 C2 C1 109.9(7) . . ?
C3 C2 Fe 70.6(4) . . ?
C1 C2 Fe 70.1(4) . . ?
C3 C2 H2 125.0 . . ?
C1 C2 H2 125.0 . . ?
Fe C2 H2 125.9 . . ?
C2 C3 C4 107.8(7) . . ?
C2 C3 Fe 70.5(4) . . ?
C4 C3 Fe 68.7(4) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe C3 H3 126.2 . . ?
C5 C4 C3 106.2(7) . . ?
C5 C4 Fe 70.1(4) . . ?
C3 C4 Fe 69.4(4) . . ?
C5 C4 H4 126.9 . . ?
C3 C4 H4 126.9 . . ?
Fe C4 H4 125.2 . . ?
C1 C5 C4 108.9(7) . . ?
C1 C5 Fe 70.3(5) . . ?
C4 C5 Fe 69.5(4) . . ?
C1 C5 H5 125.5 . . ?
C4 C5 H5 125.5 . . ?
Fe C5 H5 126.3 . . ?
C10 C6 C7 108.5(8) . . ?
C10 C6 Fe 70.0(5) . . ?
C7 C6 Fe 70.3(5) . . ?
C10 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
Fe C6 H6 125.5 . . ?
C8 C7 C6 108.1(9) . . ?
C8 C7 Fe 69.8(5) . . ?
C6 C7 Fe 69.1(5) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 126.7 . . ?
C7 C8 C9 109.3(7) . . ?
C7 C8 Fe 69.9(4) . . ?
C9 C8 Fe 69.9(4) . . ?
C7 C8 H8 125.4 . . ?
C9 C8 H8 125.4 . . ?
Fe C8 H8 126.4 . . ?
C8 C9 C10 105.5(7) . . ?
C8 C9 Fe 69.5(4) . . ?
C10 C9 Fe 68.4(4) . . ?
C8 C9 H9 127.2 . . ?
C10 C9 H9 127.2 . . ?
Fe C9 H9 126.4 . . ?
C6 C10 C9 108.6(7) . . ?
C6 C10 C11 128.1(7) . . ?
C9 C10 C11 123.2(7) . . ?
C6 C10 Fe 69.9(5) . . ?
C9 C10 Fe 69.7(4) . . ?
C11 C10 Fe 123.9(5) . . ?
N3 C11 N1 113.7(7) . . ?
N3 C11 C10 125.1(6) . . ?
N1 C11 C10 121.2(8) . . ?
C13 C12 C17 119.9(8) . . ?
C13 C12 N1 131.0(9) . . ?
C17 C12 N1 109.1(6) . . ?
C12 C13 C14 113.7(9) . . ?
C12 C13 H13 123.1 . . ?
C14 C13 H13 123.1 . . ?
C15 C14 C13 128.3(8) . . ?
C15 C14 N2 115.7(9) . . ?
C13 C14 N2 115.9(9) . . ?
C14 C15 C16 116.3(9) . . ?
C14 C15 H15 121.8 . . ?
C16 C15 H15 121.8 . . ?
C15 C16 C17 119.7(10) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N3 C17 C16 131.6(8) . . ?
N3 C17 C12 106.4(7) . . ?
C16 C17 C12 121.9(7) . . ?
H3A O3 H3A 85.3 . 5_675 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.3(9) . . . . ?
Fe C1 C2 C3 59.5(6) . . . . ?
C5 C1 C2 Fe -59.7(5) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
Fe C2 C3 C4 58.8(5) . . . . ?
C1 C2 C3 Fe -59.2(5) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
Fe C3 C4 C5 60.8(5) . . . . ?
C2 C3 C4 Fe -60.0(6) . . . . ?
C2 C1 C5 C4 0.8(8) . . . . ?
Fe C1 C5 C4 -58.9(5) . . . . ?
C2 C1 C5 Fe 59.7(5) . . . . ?
C3 C4 C5 C1 -1.0(8) . . . . ?
Fe C4 C5 C1 59.4(5) . . . . ?
C3 C4 C5 Fe -60.3(5) . . . . ?
C10 C6 C7 C8 0.7(10) . . . . ?
Fe C6 C7 C8 -59.1(6) . . . . ?
C10 C6 C7 Fe 59.8(6) . . . . ?
C6 C7 C8 C9 -0.3(9) . . . . ?
Fe C7 C8 C9 -58.9(5) . . . . ?
C6 C7 C8 Fe 58.7(6) . . . . ?
C7 C8 C9 C10 -0.3(8) . . . . ?
Fe C8 C9 C10 -59.2(5) . . . . ?
C7 C8 C9 Fe 58.9(5) . . . . ?
C7 C6 C10 C9 -0.9(9) . . . . ?
Fe C6 C10 C9 59.1(5) . . . . ?
C7 C6 C10 C11 -177.8(7) . . . . ?
Fe C6 C10 C11 -117.8(8) . . . . ?
C7 C6 C10 Fe -60.0(6) . . . . ?
C8 C9 C10 C6 0.7(8) . . . . ?
Fe C9 C10 C6 -59.2(6) . . . . ?
C8 C9 C10 C11 177.8(6) . . . . ?
Fe C9 C10 C11 117.9(7) . . . . ?
C8 C9 C10 Fe 59.9(5) . . . . ?
C17 N3 C11 N1 0.3(8) . . . . ?
C17 N3 C11 C10 179.8(6) . . . . ?
C12 N1 C11 N3 1.1(8) . . . . ?
C12 N1 C11 C10 -178.4(6) . . . . ?
C6 C10 C11 N3 -178.8(8) . . . . ?
C9 C10 C11 N3 4.7(11) . . . . ?
Fe C10 C11 N3 91.2(8) . . . . ?
C6 C10 C11 N1 0.7(12) . . . . ?
C9 C10 C11 N1 -175.8(6) . . . . ?
Fe C10 C11 N1 -89.2(8) . . . . ?
C11 N1 C12 C13 179.2(7) . . . . ?
C11 N1 C12 C17 -2.1(7) . . . . ?
C17 C12 C13 C14 -0.2(10) . . . . ?
N1 C12 C13 C14 178.4(7) . . . . ?
C12 C13 C14 C15 -0.1(13) . . . . ?
C12 C13 C14 N2 179.9(6) . . . . ?
O1 N2 C14 C15 167.3(8) . . . . ?
O2 N2 C14 C15 -10.3(12) . . . . ?
O1 N2 C14 C13 -12.7(11) . . . . ?
O2 N2 C14 C13 169.7(8) . . . . ?
C13 C14 C15 C16 1.1(14) . . . . ?
N2 C14 C15 C16 -179.0(7) . . . . ?
C14 C15 C16 C17 -1.7(13) . . . . ?
C11 N3 C17 C16 -179.7(8) . . . . ?
C11 N3 C17 C12 -1.6(8) . . . . ?
C15 C16 C17 N3 179.3(8) . . . . ?
C15 C16 C17 C12 1.5(12) . . . . ?
C13 C12 C17 N3 -178.8(6) . . . . ?
N1 C12 C17 N3 2.3(8) . . . . ?
C13 C12 C17 C16 -0.5(11) . . . . ?
N1 C12 C17 C16 -179.4(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O3 0.88(3) 1.99(6) 2.814(9) 156(12) .
O3 H3A O2 0.99 2.22 3.157(12) 158.2 5_565
N3 H3B N3 0.86(3) 2.08(5) 2.885(13) 154(10) 4_556

_refine_diff_density_max         0.886
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.092

