Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350

_publ_contact_author_name        'Fabrizia Grepioni'
_publ_contact_author_address     
;
Dipartimento di Chimica G. Ciamician
University of Bologna
Via Selmi 2
Bologna
40126
ITALY
;

_publ_section_title              
;
Making crystals from crystals: three solvent-free
routes to the hydrogen bonded co-crystal between
1,1'-di-Pyridil-Ferrocene and Anthranilic Acid
;
loop_
_publ_author_name
F.Grepioni
D.Braga
M.Chierotti
S.Giaffreda
R.Gobetto
K.Rubini
_publ_contact_author_email       FABRIZIA.GREPIONI@UNIBO.IT

# Attachment '1.CIF'

data_sg0107
_database_code_depnum_ccdc_archive 'CCDC 621628'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H23 Fe N3 O2'
_chemical_formula_weight         477.33

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.565(9)
_cell_length_b                   9.897(4)
_cell_length_c                   13.201(4)
_cell_angle_alpha                99.77(3)
_cell_angle_beta                 94.17(4)
_cell_angle_gamma                115.74(7)
_cell_volume                     1094.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   Psi-scan
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            4010
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.04
_reflns_number_total             3829
_reflns_number_gt                2740
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of 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^)+(0.2000P)^2^+0.0000P] 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         3829
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.2491
_refine_ls_wR_factor_gt          0.2221
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.34775(8) -0.11960(8) 0.16931(5) 0.0398(3) Uani 1 1 d . . .
C1 C 0.5302(4) 0.0241(4) 0.2884(3) 0.0502(13) Uani 1 1 d G . .
H1 H 0.6256 0.0214 0.3023 0.060 Uiso 1 1 calc R . .
C2 C 0.4979(5) 0.1107(4) 0.2230(3) 0.0664(19) Uani 1 1 d G . .
H2 H 0.5683 0.1746 0.1866 0.080 Uiso 1 1 calc R . .
C3 C 0.3391(6) 0.0825(5) 0.2230(3) 0.072(2) Uani 1 1 d G . .
H3 H 0.2873 0.1248 0.1866 0.086 Uiso 1 1 calc R . .
C4 C 0.2733(4) -0.0215(5) 0.2884(3) 0.0618(17) Uani 1 1 d G . .
H4 H 0.1709 -0.0593 0.3023 0.074 Uiso 1 1 calc R . .
C5 C 0.3915(4) -0.0576(4) 0.3288(3) 0.0434(12) Uani 1 1 d G . .
C6 C 0.3728(6) -0.1638(6) 0.3984(4) 0.0424(12) Uani 1 1 d . . .
C7 C 0.2342(7) -0.2367(8) 0.4376(4) 0.0588(16) Uani 1 1 d . . .
H7 H 0.1479 -0.2203 0.4197 0.071 Uiso 1 1 calc R . .
C8 C 0.2263(10) -0.3338(9) 0.5035(5) 0.076(2) Uani 1 1 d . . .
H8 H 0.1330 -0.3818 0.5289 0.091 Uiso 1 1 calc R . .
C9 C 0.4778(9) -0.2931(7) 0.4954(5) 0.0629(17) Uani 1 1 d . . .
H9 H 0.5620 -0.3118 0.5151 0.075 Uiso 1 1 calc R . .
C10 C 0.4956(7) -0.1954(6) 0.4295(4) 0.0491(13) Uani 1 1 d . . .
H10 H 0.5905 -0.1499 0.4053 0.059 Uiso 1 1 calc R . .
C11 C 0.3973(4) -0.2909(5) 0.1013(3) 0.0488(13) Uani 1 1 d G . .
H11 H 0.4773 -0.3114 0.1274 0.059 Uiso 1 1 calc R . .
C12 C 0.4104(4) -0.1903(4) 0.0336(3) 0.0561(14) Uani 1 1 d G . .
H12 H 0.5005 -0.1334 0.0075 0.067 Uiso 1 1 calc R . .
C13 C 0.2619(5) -0.1919(4) 0.0126(3) 0.0580(15) Uani 1 1 d G . .
H13 H 0.2376 -0.1363 -0.0296 0.070 Uiso 1 1 calc R . .
C14 C 0.1570(3) -0.2935(4) 0.0674(3) 0.0509(13) Uani 1 1 d G . .
H14 H 0.0520 -0.3160 0.0674 0.061 Uiso 1 1 calc R . .
C15 C 0.2407(4) -0.3547(4) 0.1222(3) 0.0409(11) Uani 1 1 d G . .
C16 C 0.1772(6) -0.4658(5) 0.1882(4) 0.0398(11) Uani 1 1 d . . .
C17 C 0.0209(7) -0.5241(7) 0.2030(4) 0.0506(13) Uani 1 1 d . . .
H17 H -0.0451 -0.4910 0.1717 0.061 Uiso 1 1 calc R . .
C18 C -0.0362(8) -0.6291(7) 0.2631(5) 0.0631(17) Uani 1 1 d . . .
H18 H -0.1415 -0.6653 0.2705 0.076 Uiso 1 1 calc R . .
C19 C 0.1993(9) -0.6268(7) 0.2984(5) 0.0629(17) Uani 1 1 d . . .
H19 H 0.2625 -0.6614 0.3314 0.075 Uiso 1 1 calc R . .
C20 C 0.2679(7) -0.5207(7) 0.2388(4) 0.0517(14) Uani 1 1 d . . .
H20 H 0.3735 -0.4862 0.2326 0.062 Uiso 1 1 calc R . .
N1 N 0.3449(9) -0.3619(6) 0.5322(4) 0.0706(16) Uani 1 1 d . . .
N2 N 0.0481(8) -0.6839(6) 0.3122(4) 0.0675(15) Uani 1 1 d . . .
C21 C 0.2706(7) 0.3747(7) 0.8542(5) 0.0505(13) Uani 1 1 d . . .
H21 H 0.3197 0.4807 0.8605 0.061 Uiso 1 1 calc R . .
C22 C 0.2522(8) 0.3179(8) 0.9430(5) 0.0581(15) Uani 1 1 d . . .
H22 H 0.2871 0.3843 1.0084 0.070 Uiso 1 1 calc R . .
C23 C 0.1811(8) 0.1608(8) 0.9334(5) 0.0593(15) Uani 1 1 d . . .
H23 H 0.1678 0.1214 0.9931 0.071 Uiso 1 1 calc R . .
C24 C 0.1295(7) 0.0617(8) 0.8374(5) 0.0553(14) Uani 1 1 d . . .
H24 H 0.0834 -0.0438 0.8334 0.066 Uiso 1 1 calc R . .
C25 C 0.1446(6) 0.1149(7) 0.7455(5) 0.0488(13) Uani 1 1 d . . .
N3 N 0.0936(8) 0.0132(8) 0.6513(5) 0.0614(14) Uani 1 1 d . . .
H300 H 0.071(9) -0.073(10) 0.648(6) 0.07(3) Uiso 1 1 d . . .
H301 H 0.081(12) 0.042(11) 0.608(8) 0.09(3) Uiso 1 1 d . . .
C26 C 0.2177(6) 0.2777(6) 0.7545(4) 0.0433(12) Uani 1 1 d . . .
C27 C 0.2343(7) 0.3443(7) 0.6613(5) 0.0547(14) Uani 1 1 d . . .
O1 O 0.1719(6) 0.2692(6) 0.5734(3) 0.0719(13) Uani 1 1 d . . .
O2 O 0.3238(6) 0.4936(5) 0.6827(4) 0.0762(14) Uani 1 1 d . . .
H200 H 0.3294 0.5247 0.6287 0.114 Uiso 1 1 calc R . .

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
Fe 0.0424(5) 0.0420(5) 0.0339(5) 0.0007(3) 0.0001(3) 0.0219(3)
C1 0.052(3) 0.044(3) 0.041(3) 0.003(2) -0.002(2) 0.013(2)
C2 0.101(5) 0.035(3) 0.042(3) 0.000(2) -0.005(3) 0.017(3)
C3 0.118(6) 0.065(4) 0.051(4) 0.001(3) -0.007(4) 0.065(4)
C4 0.071(4) 0.086(5) 0.042(3) -0.005(3) 0.002(3) 0.057(4)
C5 0.049(3) 0.045(3) 0.034(3) -0.002(2) 0.003(2) 0.025(2)
C6 0.045(3) 0.041(3) 0.030(2) -0.007(2) 0.003(2) 0.016(2)
C7 0.049(3) 0.074(4) 0.040(3) 0.002(3) 0.011(2) 0.019(3)
C8 0.077(5) 0.072(4) 0.041(3) -0.005(3) 0.017(3) 0.005(4)
C9 0.090(5) 0.059(4) 0.040(3) 0.006(3) 0.001(3) 0.038(4)
C10 0.054(3) 0.054(3) 0.038(3) 0.002(2) 0.001(2) 0.026(3)
C11 0.049(3) 0.050(3) 0.044(3) -0.005(2) 0.009(2) 0.025(3)
C12 0.062(4) 0.058(3) 0.043(3) 0.006(3) 0.017(3) 0.023(3)
C13 0.069(4) 0.056(3) 0.035(3) 0.006(2) -0.005(3) 0.019(3)
C14 0.043(3) 0.048(3) 0.053(3) 0.003(2) -0.005(2) 0.018(2)
C15 0.049(3) 0.039(3) 0.035(3) -0.001(2) 0.006(2) 0.024(2)
C16 0.043(3) 0.037(2) 0.033(2) -0.0067(19) 0.001(2) 0.017(2)
C17 0.040(3) 0.054(3) 0.049(3) 0.002(2) 0.003(2) 0.016(2)
C18 0.050(3) 0.057(4) 0.060(4) 0.002(3) 0.008(3) 0.008(3)
C19 0.087(5) 0.055(4) 0.048(3) 0.003(3) -0.007(3) 0.040(4)
C20 0.055(3) 0.053(3) 0.046(3) -0.002(3) 0.001(2) 0.030(3)
N1 0.099(5) 0.049(3) 0.039(3) -0.002(2) 0.002(3) 0.017(3)
N2 0.080(4) 0.047(3) 0.056(3) 0.009(2) 0.009(3) 0.013(3)
C21 0.048(3) 0.057(3) 0.053(3) 0.003(3) 0.004(2) 0.033(3)
C22 0.062(4) 0.073(4) 0.048(3) -0.002(3) 0.009(3) 0.043(3)
C23 0.065(4) 0.078(4) 0.051(3) 0.020(3) 0.016(3) 0.045(4)
C24 0.059(4) 0.055(3) 0.056(4) 0.013(3) 0.006(3) 0.030(3)
C25 0.041(3) 0.054(3) 0.054(3) 0.005(3) 0.005(2) 0.027(3)
N3 0.074(4) 0.048(3) 0.054(4) 0.003(3) 0.003(3) 0.025(3)
C26 0.039(3) 0.053(3) 0.044(3) 0.009(2) 0.007(2) 0.028(2)
C27 0.049(3) 0.067(4) 0.050(3) 0.004(3) 0.003(3) 0.031(3)
O1 0.088(3) 0.067(3) 0.051(3) 0.013(2) -0.006(2) 0.030(3)
O2 0.100(4) 0.054(3) 0.059(3) 0.018(2) 0.011(3) 0.019(3)

_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 C11 2.037(4) . ?
Fe C12 2.038(4) . ?
Fe C4 2.041(4) . ?
Fe C3 2.045(4) . ?
Fe C5 2.048(4) . ?
Fe C15 2.048(4) . ?
Fe C13 2.051(4) . ?
Fe C2 2.054(4) . ?
Fe C1 2.056(4) . ?
Fe C14 2.057(4) . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 H1 0.9300 . ?
C2 C3 1.4200 . ?
C2 H2 0.9300 . ?
C3 C4 1.4200 . ?
C3 H3 0.9300 . ?
C4 C5 1.4200 . ?
C4 H4 0.9300 . ?
C5 C6 1.474(6) . ?
C6 C7 1.393(8) . ?
C6 C10 1.391(8) . ?
C7 C8 1.385(10) . ?
C7 H7 0.9300 . ?
C8 N1 1.325(11) . ?
C8 H8 0.9300 . ?
C9 N1 1.329(9) . ?
C9 C10 1.373(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C15 1.4200 . ?
C11 C12 1.4200 . ?
C11 H11 0.9300 . ?
C12 C13 1.4200 . ?
C12 H12 0.9300 . ?
C13 C14 1.4200 . ?
C13 H13 0.9300 . ?
C14 C15 1.4200 . ?
C14 H14 0.9300 . ?
C15 C16 1.469(6) . ?
C16 C20 1.394(8) . ?
C16 C17 1.392(8) . ?
C17 C18 1.363(9) . ?
C17 H17 0.9300 . ?
C18 N2 1.337(9) . ?
C18 H18 0.9300 . ?
C19 N2 1.344(9) . ?
C19 C20 1.381(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.374(9) . ?
C21 C26 1.401(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(8) . ?
C24 H24 0.9300 . ?
C25 N3 1.363(8) . ?
C25 C26 1.430(8) . ?
N3 H300 0.78(9) . ?
N3 H301 0.70(10) . ?
C26 C27 1.478(8) . ?
C27 O1 1.216(7) . ?
C27 O2 1.311(8) . ?
O2 H200 0.8200 . ?

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
C11 Fe C12 40.78(7) . . ?
C11 Fe C4 150.55(16) . . ?
C12 Fe C4 168.13(16) . . ?
C11 Fe C3 167.17(18) . . ?
C12 Fe C3 128.87(17) . . ?
C4 Fe C3 40.67(8) . . ?
C11 Fe C5 117.06(14) . . ?
C12 Fe C5 149.17(16) . . ?
C4 Fe C5 40.65(7) . . ?
C3 Fe C5 68.30(9) . . ?
C11 Fe C15 40.68(8) . . ?
C12 Fe C15 68.42(9) . . ?
C4 Fe C15 118.40(16) . . ?
C3 Fe C15 151.02(18) . . ?
C5 Fe C15 109.48(13) . . ?
C11 Fe C13 68.40(9) . . ?
C12 Fe C13 40.64(8) . . ?
C4 Fe C13 130.50(16) . . ?
C3 Fe C13 108.42(14) . . ?
C5 Fe C13 169.46(16) . . ?
C15 Fe C13 68.18(9) . . ?
C11 Fe C2 128.62(18) . . ?
C12 Fe C2 107.07(15) . . ?
C4 Fe C2 68.25(10) . . ?
C3 Fe C2 40.53(8) . . ?
C5 Fe C2 68.13(9) . . ?
C15 Fe C2 167.71(17) . . ?
C13 Fe C2 116.42(15) . . ?
C11 Fe C1 107.71(15) . . ?
C12 Fe C1 115.85(15) . . ?
C4 Fe C1 68.23(10) . . ?
C3 Fe C1 68.15(11) . . ?
C5 Fe C1 40.49(7) . . ?
C15 Fe C1 130.07(15) . . ?
C13 Fe C1 148.81(16) . . ?
C2 Fe C1 40.43(8) . . ?
C11 Fe C14 68.28(10) . . ?
C12 Fe C14 68.25(10) . . ?
C4 Fe C14 109.93(16) . . ?
C3 Fe C14 117.98(16) . . ?
C5 Fe C14 131.26(15) . . ?
C15 Fe C14 40.47(8) . . ?
C13 Fe C14 40.45(7) . . ?
C2 Fe C14 149.90(16) . . ?
C1 Fe C14 169.12(15) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 Fe 69.73(15) . . ?
C5 C1 Fe 69.44(16) . . ?
C2 C1 H1 126.0 . . ?
C5 C1 H1 126.0 . . ?
Fe C1 H1 126.4 . . ?
C3 C2 C1 108.0 . . ?
C3 C2 Fe 69.39(17) . . ?
C1 C2 Fe 69.84(15) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.3 . . ?
C2 C3 C4 108.0 . . ?
C2 C3 Fe 70.08(17) . . ?
C4 C3 Fe 69.51(15) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe C3 H3 126.0 . . ?
C5 C4 C3 108.0 . . ?
C5 C4 Fe 69.92(15) . . ?
C3 C4 Fe 69.82(15) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe C4 H4 125.8 . . ?
C4 C5 C1 108.0 . . ?
C4 C5 C6 126.2(3) . . ?
C1 C5 C6 125.8(3) . . ?
C4 C5 Fe 69.43(15) . . ?
C1 C5 Fe 70.06(16) . . ?
C6 C5 Fe 125.0(3) . . ?
C7 C6 C10 116.3(5) . . ?
C7 C6 C5 122.7(5) . . ?
C10 C6 C5 121.0(5) . . ?
C8 C7 C6 119.3(6) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
N1 C8 C7 123.4(7) . . ?
N1 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
N1 C9 C10 122.5(7) . . ?
N1 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C6 120.7(6) . . ?
C9 C10 H10 119.7 . . ?
C6 C10 H10 119.7 . . ?
C15 C11 C12 108.0 . . ?
C15 C11 Fe 70.09(15) . . ?
C12 C11 Fe 69.67(15) . . ?
C15 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
Fe C11 H11 125.8 . . ?
C13 C12 C11 108.0 . . ?
C13 C12 Fe 70.15(15) . . ?
C11 C12 Fe 69.55(14) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Fe C12 H12 125.9 . . ?
C14 C13 C12 108.0 . . ?
C14 C13 Fe 70.01(15) . . ?
C12 C13 Fe 69.22(15) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Fe C13 H13 126.3 . . ?
C13 C14 C15 108.0 . . ?
C13 C14 Fe 69.55(15) . . ?
C15 C14 Fe 69.44(15) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Fe C14 H14 126.6 . . ?
C11 C15 C14 108.0 . . ?
C11 C15 C16 125.6(3) . . ?
C14 C15 C16 126.4(3) . . ?
C11 C15 Fe 69.23(16) . . ?
C14 C15 Fe 70.08(15) . . ?
C16 C15 Fe 126.8(3) . . ?
C20 C16 C17 115.8(5) . . ?
C20 C16 C15 122.6(5) . . ?
C17 C16 C15 121.6(5) . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
N2 C18 C17 124.7(6) . . ?
N2 C18 H18 117.6 . . ?
C17 C18 H18 117.6 . . ?
N2 C19 C20 125.0(6) . . ?
N2 C19 H19 117.5 . . ?
C20 C19 H19 117.5 . . ?
C16 C20 C19 119.2(6) . . ?
C16 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C8 N1 C9 118.0(6) . . ?
C18 N2 C19 114.6(5) . . ?
C22 C21 C26 121.9(6) . . ?
C22 C21 H21 119.0 . . ?
C26 C21 H21 119.0 . . ?
C21 C22 C23 118.9(6) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 121.7(6) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
N3 C25 C24 120.3(6) . . ?
N3 C25 C26 122.1(6) . . ?
C24 C25 C26 117.7(5) . . ?
C25 N3 H300 120(6) . . ?
C25 N3 H301 116(8) . . ?
H300 N3 H301 124(10) . . ?
C21 C26 C25 118.7(5) . . ?
C21 C26 C27 119.9(5) . . ?
C25 C26 C27 121.4(5) . . ?
O1 C27 O2 122.9(6) . . ?
O1 C27 C26 123.8(6) . . ?
O2 C27 C26 113.3(5) . . ?
C27 O2 H200 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.132