# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Philippe Guionneau'
_publ_contact_author_address     
;
ICMCB, CNRS, Universite Bordeaux 1
87 av du DR A. Schweitzer
Pessac
33608
FRANCE
;

_publ_contact_author_email       GUIO@ICMCB-BORDEAUX.CNRS.FR

_publ_section_title              
;
A reversible metal-ligand bond break
associated to a spin-crossover
;
loop_
_publ_author_name
'Philippe Guinneau'
'Daniel Chasseau'
'Jose Sanchez Costa'
'Abdellah Kaiba'
'Frederic Le Gac'
'Jean-Francois Letard'

data_FeL(CN)2H20LS6
_database_code_depnum_ccdc_archive 'CCDC 650786'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H23 Fe N5 O3'
_chemical_formula_weight         401.25

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.6243(4)
_cell_length_b                   11.9157(4)
_cell_length_c                   14.6759(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.082(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1793.91(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7966
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         27.52
_reflns_number_total             4123
_reflns_number_gt                3567
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+1.4906P] where P=(Fo^2^+2Fc^2^)/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         4123
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.96697(19) 0.42447(17) -0.15914(13) 0.0211(4) Uani 1 1 d . . .
H1A H 1.0459 0.3813 -0.1459 0.032 Uiso 1 1 calc R . .
H1B H 0.9879 0.5026 -0.1490 0.032 Uiso 1 1 calc R . .
H1C H 0.9192 0.4130 -0.2236 0.032 Uiso 1 1 calc R . .
C2 C 0.88575(18) 0.38789(16) -0.09522(13) 0.0175(4) Uani 1 1 d . . .
C3 C 0.81233(17) 0.46732(16) -0.05284(13) 0.0172(4) Uani 1 1 d . . .
C4 C 0.79843(18) 0.58259(17) -0.06716(13) 0.0206(4) Uani 1 1 d . . .
H4 H 0.8373 0.6187 -0.1090 0.025 Uiso 1 1 calc R . .
C5 C 0.72551(19) 0.64284(16) -0.01793(14) 0.0219(4) Uani 1 1 d . . .
H5 H 0.7142 0.7198 -0.0274 0.026 Uiso 1 1 calc R . .
C6 C 0.66919(19) 0.58823(16) 0.04565(14) 0.0205(4) Uani 1 1 d . . .
H6 H 0.6219 0.6284 0.0799 0.025 Uiso 1 1 calc R . .
C7 C 0.68479(17) 0.47291(16) 0.05705(13) 0.0171(4) Uani 1 1 d . . .
C8 C 0.63168(17) 0.39876(16) 0.11792(13) 0.0176(4) Uani 1 1 d . . .
C9 C 0.55880(19) 0.45182(16) 0.18169(14) 0.0211(4) Uani 1 1 d . . .
H9A H 0.5348 0.3951 0.2205 0.032 Uiso 1 1 calc R . .
H9B H 0.4817 0.4877 0.1443 0.032 Uiso 1 1 calc R . .
H9C H 0.6133 0.5066 0.2211 0.032 Uiso 1 1 calc R . .
C10 C 0.6016(2) 0.21331(16) 0.16693(14) 0.0215(4) Uani 1 1 d . . .
H10A H 0.5133 0.2357 0.1657 0.026 Uiso 1 1 calc R . .
H10B H 0.6534 0.2159 0.2319 0.026 Uiso 1 1 calc R . .
C11 C 0.60011(19) 0.09511(17) 0.13045(15) 0.0219(4) Uani 1 1 d . . .
H11A H 0.5493 0.0470 0.1606 0.026 Uiso 1 1 calc R . .
H11B H 0.5616 0.0934 0.0629 0.026 Uiso 1 1 calc R . .
C12 C 0.7513(2) -0.03768(17) 0.09904(16) 0.0264(4) Uani 1 1 d . . .
H12A H 0.6866 -0.0942 0.1017 0.032 Uiso 1 1 calc R . .
H12B H 0.8366 -0.0692 0.1276 0.032 Uiso 1 1 calc R . .
C13 C 0.7418(2) -0.00998(17) -0.00262(15) 0.0244(4) Uani 1 1 d . . .
H13A H 0.7684 -0.0742 -0.0337 0.029 Uiso 1 1 calc R . .
H13B H 0.6525 0.0084 -0.0351 0.029 Uiso 1 1 calc R . .
C14 C 0.8577(2) 0.08763(17) -0.09575(14) 0.0234(4) Uani 1 1 d . . .
H14A H 0.7788 0.0918 -0.1468 0.028 Uiso 1 1 calc R . .
H14B H 0.9050 0.0204 -0.1041 0.028 Uiso 1 1 calc R . .
C15 C 0.94105(19) 0.19026(16) -0.09604(14) 0.0219(4) Uani 1 1 d . . .
H15A H 1.0258 0.1808 -0.0517 0.026 Uiso 1 1 calc R . .
H15B H 0.9536 0.2023 -0.1585 0.026 Uiso 1 1 calc R . .
C16 C 0.92552(19) 0.26424(15) 0.12405(14) 0.0185(4) Uani 1 1 d . . .
C17 C 0.60699(19) 0.23495(15) -0.07966(14) 0.0182(4) Uani 1 1 d . . .
N1 N 0.87249(15) 0.28553(13) -0.06854(11) 0.0174(3) Uani 1 1 d . . .
N2 N 0.75375(14) 0.41419(13) 0.00723(11) 0.0167(3) Uani 1 1 d . . .
N3 N 0.65586(15) 0.29308(13) 0.11012(11) 0.0171(3) Uani 1 1 d . . .
N4 N 1.02001(17) 0.26670(15) 0.18447(13) 0.0256(4) Uani 1 1 d . . .
N5 N 0.50839(16) 0.22123(15) -0.13478(12) 0.0230(4) Uani 1 1 d . . .
O1 O 0.82577(13) 0.08449(11) -0.00592(10) 0.0205(3) Uani 1 1 d . . .
O2 O 0.73163(13) 0.05754(12) 0.15162(10) 0.0236(3) Uani 1 1 d . . .
O4 O 0.71124(18) 0.68772(14) 0.29019(12) 0.0312(4) Uani 1 1 d . . .
Fe1 Fe 0.76891(2) 0.26100(2) 0.018568(18) 0.01530(9) Uani 1 1 d . . .
H16 H 0.779(3) 0.704(3) 0.291(2) 0.040 Uiso 1 1 d . . .
H17 H 0.657(3) 0.723(3) 0.248(2) 0.048(9) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0214(9) 0.0237(9) 0.0193(9) -0.0002(7) 0.0070(8) -0.0016(7)
C2 0.0159(8) 0.0202(9) 0.0148(9) -0.0003(7) 0.0013(7) -0.0013(7)
C3 0.0158(8) 0.0190(9) 0.0161(9) 0.0009(7) 0.0028(7) -0.0013(7)
C4 0.0200(9) 0.0210(9) 0.0201(9) 0.0030(7) 0.0040(8) -0.0025(7)
C5 0.0230(10) 0.0156(9) 0.0253(10) 0.0013(7) 0.0032(8) 0.0005(7)
C6 0.0201(9) 0.0192(9) 0.0215(9) -0.0030(7) 0.0037(8) 0.0018(7)
C7 0.0154(8) 0.0182(9) 0.0165(9) -0.0014(7) 0.0020(7) 0.0002(7)
C8 0.0156(8) 0.0193(9) 0.0167(9) -0.0011(7) 0.0019(7) 0.0000(7)
C9 0.0216(9) 0.0230(9) 0.0196(9) -0.0013(7) 0.0071(8) 0.0013(8)
C10 0.0243(10) 0.0211(9) 0.0215(9) 0.0020(8) 0.0102(8) -0.0006(8)
C11 0.0192(9) 0.0208(9) 0.0255(10) 0.0023(7) 0.0056(8) -0.0017(7)
C12 0.0272(10) 0.0172(9) 0.0365(12) 0.0022(8) 0.0110(9) 0.0015(8)
C13 0.0239(10) 0.0157(9) 0.0339(11) -0.0029(8) 0.0082(8) -0.0034(7)
C14 0.0271(10) 0.0216(9) 0.0227(10) -0.0031(8) 0.0085(8) 0.0024(8)
C15 0.0231(10) 0.0202(9) 0.0245(10) -0.0015(7) 0.0102(8) 0.0036(7)
C16 0.0198(9) 0.0168(8) 0.0204(9) 0.0021(7) 0.0081(8) -0.0014(7)
C17 0.0207(9) 0.0167(8) 0.0188(9) -0.0001(7) 0.0080(8) 0.0020(7)
N1 0.0162(7) 0.0192(8) 0.0166(8) -0.0010(6) 0.0042(6) 0.0002(6)
N2 0.0149(7) 0.0172(7) 0.0171(8) -0.0006(6) 0.0025(6) 0.0001(6)
N3 0.0157(7) 0.0188(8) 0.0171(8) 0.0009(6) 0.0047(6) -0.0011(6)
N4 0.0222(9) 0.0303(9) 0.0232(9) 0.0057(7) 0.0040(7) -0.0043(7)
N5 0.0207(8) 0.0259(9) 0.0224(9) -0.0025(7) 0.0055(7) 0.0013(7)
O1 0.0216(7) 0.0167(6) 0.0237(7) -0.0009(5) 0.0068(6) -0.0019(5)
O2 0.0206(7) 0.0211(7) 0.0277(8) 0.0001(6) 0.0038(6) 0.0010(5)
O4 0.0255(8) 0.0335(9) 0.0322(9) -0.0002(7) 0.0033(7) -0.0041(7)
Fe1 0.01517(14) 0.01421(14) 0.01653(15) 0.00022(9) 0.00416(10) 0.00011(9)

_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
C1 C2 1.495(3) . ?
C2 N1 1.300(2) . ?
C2 C3 1.464(3) . ?
C3 N2 1.360(2) . ?
C3 C4 1.392(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.394(3) . ?
C6 C7 1.389(3) . ?
C7 N2 1.356(2) . ?
C7 C8 1.469(3) . ?
C8 N3 1.296(2) . ?
C8 C9 1.501(3) . ?
C10 N3 1.477(2) . ?
C10 C11 1.505(3) . ?
C11 O2 1.423(2) . ?
C12 O2 1.418(2) . ?
C12 C13 1.506(3) . ?
C13 O1 1.445(2) . ?
C14 O1 1.445(2) . ?
C14 C15 1.510(3) . ?
C15 N1 1.461(2) . ?
C16 N4 1.154(3) . ?
C16 Fe1 1.956(2) . ?
C17 N5 1.157(3) . ?
C17 Fe1 1.960(2) . ?
N1 Fe1 1.9138(15) . ?
N2 Fe1 1.8363(16) . ?
N3 Fe1 2.0577(15) . ?
O1 Fe1 2.2428(13) . ?

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
N1 C2 C3 111.54(16) . . ?
N1 C2 C1 126.02(17) . . ?
C3 C2 C1 122.44(16) . . ?
N2 C3 C4 120.58(17) . . ?
N2 C3 C2 111.02(16) . . ?
C4 C3 C2 128.40(17) . . ?
C5 C4 C3 118.90(17) . . ?
C4 C5 C6 120.11(18) . . ?
C7 C6 C5 118.95(18) . . ?
N2 C7 C6 120.64(17) . . ?
N2 C7 C8 111.36(16) . . ?
C6 C7 C8 127.98(17) . . ?
N3 C8 C7 114.47(16) . . ?
N3 C8 C9 127.63(17) . . ?
C7 C8 C9 117.89(16) . . ?
N3 C10 C11 111.76(16) . . ?
O2 C11 C10 107.35(16) . . ?
O2 C12 C13 112.49(17) . . ?
O1 C13 C12 108.76(16) . . ?
O1 C14 C15 107.49(15) . . ?
N1 C15 C14 107.07(15) . . ?
N4 C16 Fe1 178.04(17) . . ?
N5 C17 Fe1 176.91(17) . . ?
C2 N1 C15 123.01(16) . . ?
C2 N1 Fe1 118.09(13) . . ?
C15 N1 Fe1 118.71(12) . . ?
C7 N2 C3 120.77(16) . . ?
C7 N2 Fe1 120.73(13) . . ?
C3 N2 Fe1 118.50(12) . . ?
C8 N3 C10 117.38(16) . . ?
C8 N3 Fe1 113.64(12) . . ?
C10 N3 Fe1 128.99(12) . . ?
C14 O1 C13 110.14(15) . . ?
C14 O1 Fe1 105.01(11) . . ?
C13 O1 Fe1 122.07(11) . . ?
C12 O2 C11 114.09(15) . . ?
N2 Fe1 N1 80.78(7) . . ?
N2 Fe1 C16 95.08(7) . . ?
N1 Fe1 C16 90.41(7) . . ?
N2 Fe1 C17 92.94(7) . . ?
N1 Fe1 C17 94.59(7) . . ?
C16 Fe1 C17 171.15(8) . . ?
N2 Fe1 N3 79.75(6) . . ?
N1 Fe1 N3 160.49(7) . . ?
C16 Fe1 N3 90.02(7) . . ?
C17 Fe1 N3 87.70(7) . . ?
N2 Fe1 O1 159.82(6) . . ?
N1 Fe1 O1 79.08(6) . . ?
C16 Fe1 O1 86.35(6) . . ?
C17 Fe1 O1 87.43(6) . . ?
N3 Fe1 O1 120.41(6) . . ?

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
N1 C2 C3 N2 2.8(2) . . . . ?
C1 C2 C3 N2 -175.87(16) . . . . ?
N1 C2 C3 C4 -177.26(18) . . . . ?
C1 C2 C3 C4 4.0(3) . . . . ?
N2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C5 -178.84(18) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C7 -1.5(3) . . . . ?
C5 C6 C7 N2 0.0(3) . . . . ?
C5 C6 C7 C8 -178.41(18) . . . . ?
N2 C7 C8 N3 -2.5(2) . . . . ?
C6 C7 C8 N3 176.11(18) . . . . ?
N2 C7 C8 C9 176.76(16) . . . . ?
C6 C7 C8 C9 -4.7(3) . . . . ?
N3 C10 C11 O2 70.9(2) . . . . ?
O2 C12 C13 O1 51.1(2) . . . . ?
O1 C14 C15 N1 -51.1(2) . . . . ?
C3 C2 N1 C15 -176.49(16) . . . . ?
C1 C2 N1 C15 2.2(3) . . . . ?
C3 C2 N1 Fe1 -1.5(2) . . . . ?
C1 C2 N1 Fe1 177.17(14) . . . . ?
C14 C15 N1 C2 -152.37(18) . . . . ?
C14 C15 N1 Fe1 32.7(2) . . . . ?
C6 C7 N2 C3 2.0(3) . . . . ?
C8 C7 N2 C3 -179.35(15) . . . . ?
C6 C7 N2 Fe1 -177.49(14) . . . . ?
C8 C7 N2 Fe1 1.2(2) . . . . ?
C4 C3 N2 C7 -2.5(3) . . . . ?
C2 C3 N2 C7 177.39(15) . . . . ?
C4 C3 N2 Fe1 176.95(14) . . . . ?
C2 C3 N2 Fe1 -3.1(2) . . . . ?
C7 C8 N3 C10 -178.00(16) . . . . ?
C9 C8 N3 C10 2.9(3) . . . . ?
C7 C8 N3 Fe1 2.5(2) . . . . ?
C9 C8 N3 Fe1 -176.59(15) . . . . ?
C11 C10 N3 C8 162.36(17) . . . . ?
C11 C10 N3 Fe1 -18.3(2) . . . . ?
C15 C14 O1 C13 177.91(15) . . . . ?
C15 C14 O1 Fe1 44.77(16) . . . . ?
C12 C13 O1 C14 158.70(16) . . . . ?
C12 C13 O1 Fe1 -77.57(18) . . . . ?
C13 C12 O2 C11 72.8(2) . . . . ?
C10 C11 O2 C12 -162.54(16) . . . . ?
C7 N2 Fe1 N1 -178.62(15) . . . . ?
C3 N2 Fe1 N1 1.92(13) . . . . ?
C7 N2 Fe1 C16 -89.03(15) . . . . ?
C3 N2 Fe1 C16 91.51(14) . . . . ?
C7 N2 Fe1 C17 87.21(15) . . . . ?
C3 N2 Fe1 C17 -92.26(14) . . . . ?
C7 N2 Fe1 N3 0.07(14) . . . . ?
C3 N2 Fe1 N3 -179.39(14) . . . . ?
C7 N2 Fe1 O1 177.74(14) . . . . ?
C3 N2 Fe1 O1 -1.7(3) . . . . ?
C2 N1 Fe1 N2 -0.12(14) . . . . ?
C15 N1 Fe1 N2 175.10(15) . . . . ?
C2 N1 Fe1 C16 -95.20(15) . . . . ?
C15 N1 Fe1 C16 80.02(14) . . . . ?
C2 N1 Fe1 C17 92.12(15) . . . . ?
C15 N1 Fe1 C17 -92.66(14) . . . . ?
C2 N1 Fe1 N3 -4.0(3) . . . . ?
C15 N1 Fe1 N3 171.24(17) . . . . ?
C2 N1 Fe1 O1 178.60(15) . . . . ?
C15 N1 Fe1 O1 -6.18(13) . . . . ?
N4 C16 Fe1 N2 -80(5) . . . . ?
N4 C16 Fe1 N1 1(5) . . . . ?
N4 C16 Fe1 C17 125(5) . . . . ?
N4 C16 Fe1 N3 -160(5) . . . . ?
N4 C16 Fe1 O1 80(5) . . . . ?
N5 C17 Fe1 N2 -73(3) . . . . ?
N5 C17 Fe1 N1 -154(3) . . . . ?
N5 C17 Fe1 C16 82(3) . . . . ?
N5 C17 Fe1 N3 7(3) . . . . ?
N5 C17 Fe1 O1 128(3) . . . . ?
C8 N3 Fe1 N2 -1.52(13) . . . . ?
C10 N3 Fe1 N2 179.08(16) . . . . ?
C8 N3 Fe1 N1 2.4(3) . . . . ?
C10 N3 Fe1 N1 -177.04(17) . . . . ?
C8 N3 Fe1 C16 93.64(14) . . . . ?
C10 N3 Fe1 C16 -85.76(16) . . . . ?
C8 N3 Fe1 C17 -94.92(14) . . . . ?
C10 N3 Fe1 C17 85.68(16) . . . . ?
C8 N3 Fe1 O1 179.41(12) . . . . ?
C10 N3 Fe1 O1 0.02(18) . . . . ?
C14 O1 Fe1 N2 -18.7(2) . . . . ?
C13 O1 Fe1 N2 -144.81(18) . . . . ?
C14 O1 Fe1 N1 -22.41(11) . . . . ?
C13 O1 Fe1 N1 -148.47(15) . . . . ?
C14 O1 Fe1 C16 -113.53(12) . . . . ?
C13 O1 Fe1 C16 120.41(14) . . . . ?
C14 O1 Fe1 C17 72.77(12) . . . . ?
C13 O1 Fe1 C17 -53.29(14) . . . . ?
C14 O1 Fe1 N3 158.59(11) . . . . ?
C13 O1 Fe1 N3 32.53(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.070