# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_address     
;Department of Chemistry, The University of Georgia, 1001 Ceadr St,
Athens, GA 30602,USA
;
_publ_contact_author_email       tharrop@chem.uga.edu
_publ_contact_author_fax         1-706-542-9454
_publ_contact_author_phone       1-706-542-3486
_publ_contact_author_name        'Todd C. Harrop'
loop_
_publ_author_name
'Ashis Patra'
'Koustubh Dube'
'Brian Sanders'
'Georgia Papaefthymiou'
'Jeanet Conradie'
'Abhik Ghosh'
'Todd C.Harrop'

data_JACS_cif1
_database_code_depnum_ccdc_archive 'CCDC 840908'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C13 H14 Fe N5 O'
_chemical_formula_sum            'C13 H14 Fe N5 O'
_chemical_formula_weight         312.14

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.240(5)
_cell_length_b                   9.982(5)
_cell_length_c                   16.640(5)
_cell_angle_alpha                82.977(5)
_cell_angle_beta                 83.088(5)
_cell_angle_gamma                73.325(5)
_cell_volume                     1296.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rectangle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7285
_exptl_absorpt_correction_T_max  0.8632
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22511
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         33.20
_reflns_number_total             9143
_reflns_number_gt                8184
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II V2008.6-1'
_computing_cell_refinement       'Bruker APEX II V2008.6-1'
_computing_data_reduction        'Bruker APEX II V2008.6-1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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^)+(0.0471P)^2^+0.4730P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9143
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.834949(19) -0.179643(16) 0.532274(9) 0.01156(4) Uani 1 1 d . . .
Fe2 Fe 0.657213(19) 0.249873(16) 0.964397(9) 0.01077(4) Uani 1 1 d . . .
O1 O 0.60593(13) -0.32692(12) 0.60570(7) 0.0277(2) Uani 1 1 d . . .
O2 O 0.91141(13) 0.04015(12) 0.88636(7) 0.0285(2) Uani 1 1 d . . .
N1 N 1.03484(12) -0.29953(10) 0.58146(6) 0.01365(16) Uani 1 1 d . . .
N2 N 0.95390(12) -0.27322(10) 0.43543(6) 0.01459(17) Uani 1 1 d . . .
N3 N 0.74216(12) -0.00338(10) 0.46235(6) 0.01395(17) Uani 1 1 d . . .
N4 N 0.76579(12) -0.05154(10) 0.61698(6) 0.01397(17) Uani 1 1 d . . .
N5 N 0.68286(12) -0.26541(10) 0.55903(6) 0.01550(17) Uani 1 1 d . . .
N6 N 0.44510(12) 0.25284(10) 0.92203(6) 0.01307(16) Uani 1 1 d . . .
N7 N 0.55269(12) 0.16287(10) 1.06225(6) 0.01292(16) Uani 1 1 d . . .
N8 N 0.75269(12) 0.35154(10) 1.03461(6) 0.01279(16) Uani 1 1 d . . .
N9 N 0.71179(12) 0.38902(10) 0.88162(6) 0.01363(16) Uani 1 1 d . . .
N10 N 0.81434(12) 0.11031(10) 0.93210(6) 0.01500(17) Uani 1 1 d . . .
C1 C 1.10657(15) -0.32451(12) 0.65320(7) 0.0162(2) Uani 1 1 d . . .
H1 H 1.0588 -0.2774 0.7004 0.019 Uiso 1 1 calc R . .
C2 C 1.26052(15) -0.42940(13) 0.64754(8) 0.0186(2) Uani 1 1 d . . .
H2 H 1.3347 -0.4657 0.6894 0.022 Uiso 1 1 calc R . .
C3 C 1.28536(15) -0.47144(12) 0.56805(8) 0.0175(2) Uani 1 1 d . . .
H3 H 1.3789 -0.5410 0.5456 0.021 Uiso 1 1 calc R . .
C4 C 1.14385(14) -0.38958(11) 0.52901(7) 0.01437(19) Uani 1 1 d . . .
C5 C 1.09316(14) -0.37033(12) 0.44863(7) 0.01522(19) Uani 1 1 d . . .
H5 H 1.1578 -0.4256 0.4071 0.018 Uiso 1 1 calc R . .
C6 C 0.89303(16) -0.23987(13) 0.35429(7) 0.0182(2) Uani 1 1 d . . .
H6A H 0.7842 -0.2638 0.3551 0.022 Uiso 1 1 calc R . .
H6B H 0.9769 -0.2968 0.3152 0.022 Uiso 1 1 calc R . .
C7 C 0.86687(15) -0.08396(13) 0.32682(7) 0.0179(2) Uani 1 1 d . . .
H7A H 0.9719 -0.0581 0.3328 0.021 Uiso 1 1 calc R . .
H7B H 0.8466 -0.0673 0.2685 0.021 Uiso 1 1 calc R . .
C8 C 0.71791(15) 0.00982(12) 0.37535(7) 0.0165(2) Uani 1 1 d . . .
H8A H 0.7032 0.1088 0.3532 0.020 Uiso 1 1 calc R . .
H8B H 0.6126 -0.0151 0.3688 0.020 Uiso 1 1 calc R . .
C9 C 0.69658(14) 0.10851(12) 0.50148(7) 0.01431(19) Uani 1 1 d . . .
H9 H 0.6605 0.1999 0.4742 0.017 Uiso 1 1 calc R . .
C10 C 0.70349(14) 0.08715(11) 0.58729(7) 0.01418(19) Uani 1 1 d . . .
C11 C 0.64221(15) 0.17121(12) 0.65178(7) 0.0167(2) Uani 1 1 d . . .
H11 H 0.5938 0.2701 0.6480 0.020 Uiso 1 1 calc R . .
C12 C 0.66671(15) 0.07979(13) 0.72329(7) 0.0176(2) Uani 1 1 d . . .
H12 H 0.6377 0.1050 0.7775 0.021 Uiso 1 1 calc R . .
C13 C 0.74216(15) -0.05565(12) 0.69930(7) 0.0163(2) Uani 1 1 d . . .
H13 H 0.7724 -0.1384 0.7354 0.020 Uiso 1 1 calc R . .
C14 C 0.35823(15) 0.30231(12) 0.85499(7) 0.01591(19) Uani 1 1 d . . .
H14 H 0.3999 0.3484 0.8070 0.019 Uiso 1 1 calc R . .
C15 C 0.19868(15) 0.27558(13) 0.86696(7) 0.0179(2) Uani 1 1 d . . .
H15 H 0.1145 0.2999 0.8294 0.021 Uiso 1 1 calc R . .
C16 C 0.18704(14) 0.20572(12) 0.94545(8) 0.0167(2) Uani 1 1 d . . .
H16 H 0.0939 0.1739 0.9713 0.020 Uiso 1 1 calc R . .
C17 C 0.34047(14) 0.19283(11) 0.97735(7) 0.01367(18) Uani 1 1 d . . .
C18 C 0.40669(14) 0.14414(11) 1.05404(7) 0.01379(18) Uani 1 1 d . . .
H18 H 0.3470 0.1003 1.0968 0.017 Uiso 1 1 calc R . .
C19 C 0.62704(15) 0.12614(12) 1.13991(7) 0.01602(19) Uani 1 1 d . . .
H19A H 0.7382 0.0547 1.1333 0.019 Uiso 1 1 calc R . .
H19B H 0.5514 0.0855 1.1802 0.019 Uiso 1 1 calc R . .
C20 C 0.65150(15) 0.25668(13) 1.17072(7) 0.0162(2) Uani 1 1 d . . .
H20A H 0.5428 0.3319 1.1704 0.019 Uiso 1 1 calc R . .
H20B H 0.6815 0.2340 1.2276 0.019 Uiso 1 1 calc R . .
C21 C 0.78985(14) 0.31047(12) 1.11949(7) 0.01496(19) Uani 1 1 d . . .
H21A H 0.8029 0.3924 1.1434 0.018 Uiso 1 1 calc R . .
H21B H 0.8992 0.2362 1.1212 0.018 Uiso 1 1 calc R . .
C22 C 0.79173(13) 0.46178(11) 0.99683(7) 0.01345(18) Uani 1 1 d . . .
H22 H 0.8311 0.5226 1.0244 0.016 Uiso 1 1 calc R . .
C23 C 0.77243(14) 0.48632(11) 0.91214(7) 0.01342(18) Uani 1 1 d . . .
C24 C 0.82139(14) 0.57567(12) 0.84833(7) 0.01557(19) Uani 1 1 d . . .
H24 H 0.8661 0.6520 0.8528 0.019 Uiso 1 1 calc R . .
C25 C 0.79125(15) 0.53011(12) 0.77643(7) 0.0168(2) Uani 1 1 d . . .
H25 H 0.8122 0.5694 0.7226 0.020 Uiso 1 1 calc R . .
C26 C 0.72425(15) 0.41540(12) 0.79941(7) 0.0162(2) Uani 1 1 d . . .
H26 H 0.6922 0.3636 0.7628 0.019 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
Fe1 0.00975(7) 0.01214(7) 0.01226(7) -0.00118(5) -0.00138(5) -0.00199(5)
Fe2 0.00846(7) 0.01091(7) 0.01277(7) -0.00156(5) -0.00124(5) -0.00211(5)
O1 0.0195(4) 0.0335(5) 0.0299(5) 0.0112(4) -0.0039(4) -0.0121(4)
O2 0.0193(4) 0.0301(5) 0.0328(5) -0.0149(4) 0.0031(4) 0.0008(4)
N1 0.0114(4) 0.0139(4) 0.0150(4) -0.0010(3) -0.0022(3) -0.0022(3)
N2 0.0140(4) 0.0152(4) 0.0140(4) -0.0022(3) -0.0016(3) -0.0026(3)
N3 0.0129(4) 0.0154(4) 0.0132(4) 0.0004(3) -0.0022(3) -0.0035(3)
N4 0.0130(4) 0.0137(4) 0.0142(4) -0.0011(3) -0.0010(3) -0.0023(3)
N5 0.0118(4) 0.0154(4) 0.0191(4) -0.0025(3) -0.0026(3) -0.0026(3)
N6 0.0100(4) 0.0139(4) 0.0151(4) -0.0020(3) -0.0019(3) -0.0024(3)
N7 0.0109(4) 0.0130(4) 0.0143(4) -0.0004(3) -0.0018(3) -0.0026(3)
N8 0.0114(4) 0.0135(4) 0.0134(4) -0.0020(3) -0.0018(3) -0.0027(3)
N9 0.0134(4) 0.0143(4) 0.0137(4) -0.0021(3) -0.0011(3) -0.0043(3)
N10 0.0112(4) 0.0138(4) 0.0200(4) -0.0029(3) -0.0016(3) -0.0027(3)
C1 0.0150(5) 0.0176(5) 0.0158(5) 0.0002(4) -0.0029(4) -0.0040(4)
C2 0.0162(5) 0.0176(5) 0.0206(5) 0.0019(4) -0.0058(4) -0.0024(4)
C3 0.0138(5) 0.0148(5) 0.0224(5) -0.0004(4) -0.0029(4) -0.0015(4)
C4 0.0127(4) 0.0126(4) 0.0171(5) -0.0013(4) -0.0013(4) -0.0024(3)
C5 0.0139(5) 0.0141(4) 0.0169(5) -0.0029(4) 0.0003(4) -0.0027(4)
C6 0.0195(5) 0.0195(5) 0.0146(5) -0.0038(4) -0.0036(4) -0.0022(4)
C7 0.0172(5) 0.0215(5) 0.0137(5) -0.0003(4) -0.0010(4) -0.0041(4)
C8 0.0171(5) 0.0175(5) 0.0143(5) 0.0002(4) -0.0040(4) -0.0034(4)
C9 0.0120(4) 0.0139(4) 0.0165(5) 0.0008(4) -0.0031(4) -0.0028(3)
C10 0.0123(4) 0.0132(4) 0.0163(5) -0.0015(4) -0.0019(4) -0.0020(3)
C11 0.0152(5) 0.0149(5) 0.0197(5) -0.0038(4) -0.0019(4) -0.0027(4)
C12 0.0174(5) 0.0188(5) 0.0161(5) -0.0042(4) 0.0001(4) -0.0037(4)
C13 0.0164(5) 0.0174(5) 0.0139(5) -0.0018(4) 0.0000(4) -0.0030(4)
C14 0.0143(5) 0.0163(5) 0.0162(5) -0.0034(4) -0.0037(4) -0.0009(4)
C15 0.0136(5) 0.0191(5) 0.0210(5) -0.0063(4) -0.0064(4) -0.0008(4)
C16 0.0121(4) 0.0163(5) 0.0229(5) -0.0057(4) -0.0033(4) -0.0036(4)
C17 0.0114(4) 0.0128(4) 0.0172(5) -0.0031(4) -0.0017(3) -0.0032(3)
C18 0.0117(4) 0.0126(4) 0.0170(5) -0.0020(4) -0.0003(3) -0.0034(3)
C19 0.0154(5) 0.0172(5) 0.0154(5) 0.0027(4) -0.0044(4) -0.0049(4)
C20 0.0155(5) 0.0198(5) 0.0134(4) -0.0015(4) -0.0021(4) -0.0047(4)
C21 0.0140(5) 0.0163(5) 0.0152(5) -0.0011(4) -0.0046(4) -0.0040(4)
C22 0.0104(4) 0.0127(4) 0.0172(5) -0.0038(4) -0.0014(3) -0.0022(3)
C23 0.0112(4) 0.0130(4) 0.0161(5) -0.0021(4) -0.0006(3) -0.0033(3)
C24 0.0128(4) 0.0139(4) 0.0193(5) -0.0005(4) -0.0007(4) -0.0034(4)
C25 0.0157(5) 0.0173(5) 0.0163(5) 0.0006(4) 0.0002(4) -0.0044(4)
C26 0.0166(5) 0.0175(5) 0.0147(5) -0.0024(4) -0.0006(4) -0.0053(4)

_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 1.7000(12) . ?
Fe1 N1 1.9413(12) . ?
Fe1 N4 1.9432(11) . ?
Fe1 N2 1.9730(11) . ?
Fe1 N3 1.9939(12) . ?
Fe2 N10 1.6989(11) . ?
Fe2 N9 1.9417(11) . ?
Fe2 N6 1.9530(14) . ?
Fe2 N7 1.9731(11) . ?
Fe2 N8 1.9957(11) . ?
O1 N5 1.1705(14) . ?
O2 N10 1.1713(14) . ?
N1 C1 1.3598(15) . ?
N1 C4 1.3843(15) . ?
N2 C5 1.2942(15) . ?
N2 C6 1.4637(15) . ?
N3 C9 1.3003(16) . ?
N3 C8 1.4701(15) . ?
N4 C13 1.3574(15) . ?
N4 C10 1.3821(15) . ?
N6 C14 1.3620(15) . ?
N6 C17 1.3857(15) . ?
N7 C18 1.2946(16) . ?
N7 C19 1.4578(15) . ?
N8 C22 1.3019(15) . ?
N8 C21 1.4654(15) . ?
N9 C26 1.3582(15) . ?
N9 C23 1.3825(15) . ?
C1 C2 1.3955(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.4104(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.3982(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.4233(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.5280(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5238(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.4232(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.3991(16) . ?
C11 C12 1.4057(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.4012(17) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.4017(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.4096(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.3957(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.4234(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.5298(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5232(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.4207(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.3991(16) . ?
C24 C25 1.4033(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.4025(17) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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 N1 104.67(6) . . ?
N5 Fe1 N4 96.85(5) . . ?
N1 Fe1 N4 95.63(5) . . ?
N5 Fe1 N2 100.96(5) . . ?
N1 Fe1 N2 81.67(5) . . ?
N4 Fe1 N2 162.10(4) . . ?
N5 Fe1 N3 109.99(5) . . ?
N1 Fe1 N3 145.31(4) . . ?
N4 Fe1 N3 81.86(5) . . ?
N2 Fe1 N3 90.30(5) . . ?
N10 Fe2 N9 96.55(5) . . ?
N10 Fe2 N6 109.26(5) . . ?
N9 Fe2 N6 95.14(5) . . ?
N10 Fe2 N7 101.52(5) . . ?
N9 Fe2 N7 161.73(4) . . ?
N6 Fe2 N7 81.48(5) . . ?
N10 Fe2 N8 108.84(6) . . ?
N9 Fe2 N8 81.71(5) . . ?
N6 Fe2 N8 141.88(4) . . ?
N7 Fe2 N8 89.89(5) . . ?
C1 N1 C4 106.71(10) . . ?
C1 N1 Fe1 140.04(8) . . ?
C4 N1 Fe1 113.25(8) . . ?
C5 N2 C6 121.03(10) . . ?
C5 N2 Fe1 114.66(8) . . ?
C6 N2 Fe1 124.31(8) . . ?
C9 N3 C8 119.32(10) . . ?
C9 N3 Fe1 113.50(8) . . ?
C8 N3 Fe1 127.15(8) . . ?
C13 N4 C10 106.85(9) . . ?
C13 N4 Fe1 139.46(8) . . ?
C10 N4 Fe1 113.24(8) . . ?
O1 N5 Fe1 153.23(10) . . ?
C14 N6 C17 106.33(10) . . ?
C14 N6 Fe2 140.32(8) . . ?
C17 N6 Fe2 113.24(8) . . ?
C18 N7 C19 121.00(10) . . ?
C18 N7 Fe2 114.96(8) . . ?
C19 N7 Fe2 124.00(8) . . ?
C22 N8 C21 119.13(9) . . ?
C22 N8 Fe2 113.65(8) . . ?
C21 N8 Fe2 127.12(8) . . ?
C26 N9 C23 106.81(9) . . ?
C26 N9 Fe2 139.44(8) . . ?
C23 N9 Fe2 113.40(8) . . ?
O2 N10 Fe2 158.05(10) . . ?
N1 C1 C2 110.22(11) . . ?
N1 C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?
C1 C2 C3 107.11(10) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
C4 C3 C2 105.80(10) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
N1 C4 C3 110.16(10) . . ?
N1 C4 C5 114.04(10) . . ?
C3 C4 C5 135.61(11) . . ?
N2 C5 C4 116.15(10) . . ?
N2 C5 H5 121.9 . . ?
C4 C5 H5 121.9 . . ?
N2 C6 C7 110.57(10) . . ?
N2 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 112.58(10) . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N3 C8 C7 112.55(9) . . ?
N3 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 C10 116.62(10) . . ?
N3 C9 H9 121.7 . . ?
C10 C9 H9 121.7 . . ?
N4 C10 C11 109.99(10) . . ?
N4 C10 C9 114.42(10) . . ?
C11 C10 C9 135.01(11) . . ?
C10 C11 C12 106.12(11) . . ?
C10 C11 H11 126.9 . . ?
C12 C11 H11 126.9 . . ?
C13 C12 C11 106.83(11) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
N4 C13 C12 110.20(10) . . ?
N4 C13 H13 124.9 . . ?
C12 C13 H13 124.9 . . ?
N6 C14 C15 110.34(11) . . ?
N6 C14 H14 124.8 . . ?
C15 C14 H14 124.8 . . ?
C14 C15 C16 106.89(10) . . ?
C14 C15 H15 126.6 . . ?
C16 C15 H15 126.6 . . ?
C17 C16 C15 105.90(10) . . ?
C17 C16 H16 127.0 . . ?
C15 C16 H16 127.0 . . ?
N6 C17 C16 110.53(10) . . ?
N6 C17 C18 113.98(10) . . ?
C16 C17 C18 135.23(11) . . ?
N7 C18 C17 116.29(10) . . ?
N7 C18 H18 121.9 . . ?
C17 C18 H18 121.9 . . ?
N7 C19 C20 110.15(9) . . ?
N7 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N7 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 112.65(10) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
N8 C21 C20 112.78(9) . . ?
N8 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
N8 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N8 C22 C23 116.51(10) . . ?
N8 C22 H22 121.7 . . ?
C23 C22 H22 121.7 . . ?
N9 C23 C24 109.92(10) . . ?
N9 C23 C22 114.45(10) . . ?
C24 C23 C22 134.97(10) . . ?
C23 C24 C25 106.28(10) . . ?
C23 C24 H24 126.9 . . ?
C25 C24 H24 126.9 . . ?
C26 C25 C24 106.78(10) . . ?
C26 C25 H25 126.6 . . ?
C24 C25 H25 126.6 . . ?
N9 C26 C25 110.19(10) . . ?
N9 C26 H26 124.9 . . ?
C25 C26 H26 124.9 . . ?

_diffrn_measured_fraction_theta_max 0.919
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.078

# Attachment '- Complex2.cif'

data_JACS_cif2
_database_code_depnum_ccdc_archive 'CCDC 840909'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C13 H14 Co N5 O'
_chemical_formula_sum            'C13 H14 Co N5 O'
_chemical_formula_weight         315.22

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'
Co Co 0.3494 0.9721 '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/n

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

_cell_length_a                   10.445(5)
_cell_length_b                   11.723(5)
_cell_length_c                   11.030(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 100.177(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1329.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rectangle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7134
_exptl_absorpt_correction_T_max  0.8925
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 0.5
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22837
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         33.20
_reflns_number_total             4896
_reflns_number_gt                4687
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II V2008.6-1'
_computing_cell_refinement       'Bruker APEX II V2008.6-1'
_computing_data_reduction        'Bruker APEX II V2008.6-1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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^)+(0.0413P)^2^+0.4614P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4896
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.990814(12) 0.094525(10) 0.310531(11) 0.00989(5) Uani 1 1 d . . .
N1 N 0.97563(8) 0.21325(7) 0.42807(8) 0.01266(14) Uani 1 1 d . . .
O1 O 0.94707(17) 0.15184(11) 0.07549(9) 0.0533(4) Uani 1 1 d . . .
N4 N 1.17665(8) 0.09164(7) 0.33623(8) 0.01278(15) Uani 1 1 d . . .
N5 N 0.94646(10) 0.18045(8) 0.17560(9) 0.01873(17) Uani 1 1 d . . .
N2 N 0.82467(8) 0.04647(7) 0.34944(8) 0.01280(14) Uani 1 1 d . . .
C10 C 1.22596(9) 0.00008(8) 0.28072(9) 0.01404(16) Uani 1 1 d . . .
C2 C 0.96186(11) 0.36136(9) 0.55600(10) 0.01853(18) Uani 1 1 d . . .
H2 H 0.9803 0.4318 0.5980 0.022 Uiso 1 1 calc R . .
C7 C 0.81335(11) -0.14590(9) 0.25598(10) 0.01838(18) Uani 1 1 d . . .
H7A H 0.7509 -0.2059 0.2208 0.022 Uiso 1 1 calc R . .
H7B H 0.8667 -0.1766 0.3321 0.022 Uiso 1 1 calc R . .
C4 C 0.87288(9) 0.19458(8) 0.48925(9) 0.01310(15) Uani 1 1 d . . .
N3 N 1.00916(8) -0.04425(7) 0.22026(8) 0.01356(14) Uani 1 1 d . . .
C5 C 0.79311(10) 0.10085(8) 0.44301(9) 0.01355(16) Uani 1 1 d . . .
H5 H 0.7203 0.0788 0.4784 0.016 Uiso 1 1 calc R . .
C12 C 1.39521(10) 0.09137(9) 0.39118(11) 0.0191(2) Uani 1 1 d . . .
H12 H 1.4806 0.1132 0.4287 0.023 Uiso 1 1 calc R . .
C9 C 1.12816(10) -0.07348(9) 0.21758(9) 0.01483(16) Uani 1 1 d . . .
H9 H 1.1489 -0.1401 0.1759 0.018 Uiso 1 1 calc R . .
C1 C 1.02871(10) 0.31444(8) 0.46821(10) 0.01636(17) Uani 1 1 d . . .
H1 H 1.1009 0.3489 0.4409 0.020 Uiso 1 1 calc R . .
C11 C 1.36138(10) -0.00261(10) 0.31291(10) 0.01794(18) Uani 1 1 d . . .
H11 H 1.4188 -0.0567 0.2872 0.022 Uiso 1 1 calc R . .
C13 C 1.27951(10) 0.14660(9) 0.40344(10) 0.01581(17) Uani 1 1 d . . .
H13 H 1.2738 0.2129 0.4517 0.019 Uiso 1 1 calc R . .
C3 C 0.86266(11) 0.28470(9) 0.57013(9) 0.01666(17) Uani 1 1 d . . .
H3 H 0.8011 0.2923 0.6236 0.020 Uiso 1 1 calc R . .
C8 C 0.90165(11) -0.11753(10) 0.16395(10) 0.01912(19) Uani 1 1 d . . .
H8A H 0.9368 -0.1890 0.1349 0.023 Uiso 1 1 calc R . .
H8B H 0.8506 -0.0783 0.0917 0.023 Uiso 1 1 calc R . .
C6 C 0.73859(10) -0.04248(9) 0.28810(10) 0.01716(18) Uani 1 1 d . . .
H6A H 0.6864 -0.0110 0.2118 0.021 Uiso 1 1 calc R . .
H6B H 0.6778 -0.0663 0.3427 0.021 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
Co1 0.00999(7) 0.01048(7) 0.00907(7) 0.00064(4) 0.00139(4) 0.00036(4)
N1 0.0142(3) 0.0116(3) 0.0125(3) 0.0002(3) 0.0032(3) 0.0001(3)
O1 0.1057(12) 0.0402(6) 0.0139(4) 0.0083(4) 0.0100(5) 0.0356(7)
N4 0.0116(3) 0.0132(3) 0.0135(3) 0.0010(2) 0.0022(3) -0.0004(2)
N5 0.0218(4) 0.0198(4) 0.0148(4) 0.0063(3) 0.0037(3) 0.0062(3)
N2 0.0114(3) 0.0142(3) 0.0125(3) 0.0005(3) 0.0012(3) -0.0006(3)
C10 0.0133(4) 0.0158(4) 0.0136(4) 0.0015(3) 0.0041(3) 0.0023(3)
C2 0.0250(5) 0.0131(4) 0.0177(4) -0.0021(3) 0.0043(4) 0.0012(3)
C7 0.0195(4) 0.0166(4) 0.0185(4) -0.0039(3) 0.0019(3) -0.0055(3)
C4 0.0152(4) 0.0127(4) 0.0118(4) 0.0013(3) 0.0035(3) 0.0016(3)
N3 0.0149(4) 0.0139(3) 0.0116(3) -0.0017(3) 0.0015(3) -0.0004(3)
C5 0.0127(4) 0.0153(4) 0.0129(4) 0.0027(3) 0.0028(3) 0.0013(3)
C12 0.0118(4) 0.0232(5) 0.0222(5) 0.0058(4) 0.0025(3) -0.0022(3)
C9 0.0178(4) 0.0148(4) 0.0123(4) -0.0004(3) 0.0038(3) 0.0021(3)
C1 0.0198(4) 0.0119(4) 0.0175(4) -0.0005(3) 0.0037(3) -0.0010(3)
C11 0.0132(4) 0.0220(5) 0.0197(4) 0.0050(4) 0.0057(3) 0.0031(3)
C13 0.0137(4) 0.0157(4) 0.0176(4) 0.0020(3) 0.0015(3) -0.0032(3)
C3 0.0214(4) 0.0153(4) 0.0140(4) -0.0002(3) 0.0050(3) 0.0037(3)
C8 0.0195(4) 0.0213(4) 0.0161(4) -0.0069(4) 0.0016(3) -0.0045(4)
C6 0.0126(4) 0.0206(4) 0.0173(4) -0.0024(3) 0.0001(3) -0.0039(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
Co1 N5 1.7890(11) . ?
Co1 N4 1.9118(13) . ?
Co1 N1 1.9277(10) . ?
Co1 N3 1.9345(11) . ?
Co1 N2 1.9433(11) . ?
N1 C1 1.3505(13) . ?
N1 C4 1.3824(13) . ?
O1 N5 1.1551(15) . ?
N4 C13 1.3555(13) . ?
N4 C10 1.3797(13) . ?
N2 C5 1.3041(13) . ?
N2 C6 1.4623(14) . ?
C10 C11 1.3965(15) . ?
C10 C9 1.4216(15) . ?
C2 C3 1.4009(16) . ?
C2 C1 1.4024(15) . ?
C2 H2 0.9500 . ?
C7 C6 1.5176(16) . ?
C7 C8 1.5240(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C4 C3 1.3990(14) . ?
C4 C5 1.4182(14) . ?
N3 C9 1.2947(14) . ?
N3 C8 1.4622(14) . ?
C5 H5 0.9500 . ?
C12 C13 1.3985(16) . ?
C12 C11 1.4057(17) . ?
C12 H12 0.9500 . ?
C9 H9 0.9500 . ?
C1 H1 0.9500 . ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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 Co1 N4 103.90(4) . . ?
N5 Co1 N1 96.49(5) . . ?
N4 Co1 N1 96.61(4) . . ?
N5 Co1 N3 94.58(5) . . ?
N4 Co1 N3 82.60(4) . . ?
N1 Co1 N3 168.75(4) . . ?
N5 Co1 N2 103.70(5) . . ?
N4 Co1 N2 152.26(4) . . ?
N1 Co1 N2 82.99(4) . . ?
N3 Co1 N2 92.49(4) . . ?
C1 N1 C4 106.75(8) . . ?
C1 N1 Co1 140.98(7) . . ?
C4 N1 Co1 112.16(7) . . ?
C13 N4 C10 106.89(9) . . ?
C13 N4 Co1 139.33(7) . . ?
C10 N4 Co1 113.38(7) . . ?
O1 N5 Co1 125.97(9) . . ?
C5 N2 C6 119.61(9) . . ?
C5 N2 Co1 113.17(7) . . ?
C6 N2 Co1 127.20(7) . . ?
N4 C10 C11 110.21(9) . . ?
N4 C10 C9 113.39(9) . . ?
C11 C10 C9 135.95(10) . . ?
C3 C2 C1 107.07(9) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C6 C7 C8 112.21(9) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C4 C3 110.18(9) . . ?
N1 C4 C5 113.86(9) . . ?
C3 C4 C5 135.09(10) . . ?
C9 N3 C8 120.21(9) . . ?
C9 N3 Co1 114.65(7) . . ?
C8 N3 Co1 125.04(7) . . ?
N2 C5 C4 116.67(9) . . ?
N2 C5 H5 121.7 . . ?
C4 C5 H5 121.7 . . ?
C13 C12 C11 107.12(10) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
N3 C9 C10 115.97(9) . . ?
N3 C9 H9 122.0 . . ?
C10 C9 H9 122.0 . . ?
N1 C1 C2 110.19(9) . . ?
N1 C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?
C10 C11 C12 105.78(9) . . ?
C10 C11 H11 127.1 . . ?
C12 C11 H11 127.1 . . ?
N4 C13 C12 110.00(10) . . ?
N4 C13 H13 125.0 . . ?
C12 C13 H13 125.0 . . ?
C4 C3 C2 105.80(9) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
N3 C8 C7 110.80(9) . . ?
N3 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N2 C6 C7 112.21(9) . . ?
N2 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?

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
N5 Co1 N1 C1 -63.56(12) . . . . ?
N4 Co1 N1 C1 41.31(12) . . . . ?
N3 Co1 N1 C1 126.57(18) . . . . ?
N2 Co1 N1 C1 -166.63(12) . . . . ?
N5 Co1 N1 C4 111.91(7) . . . . ?
N4 Co1 N1 C4 -143.22(7) . . . . ?
N3 Co1 N1 C4 -58.0(2) . . . . ?
N2 Co1 N1 C4 8.84(7) . . . . ?
N5 Co1 N4 C13 96.25(12) . . . . ?
N1 Co1 N4 C13 -2.14(11) . . . . ?
N3 Co1 N4 C13 -170.84(11) . . . . ?
N2 Co1 N4 C13 -89.64(13) . . . . ?
N5 Co1 N4 C10 -92.29(8) . . . . ?
N1 Co1 N4 C10 169.32(7) . . . . ?
N3 Co1 N4 C10 0.62(7) . . . . ?
N2 Co1 N4 C10 81.82(11) . . . . ?
N4 Co1 N5 O1 76.65(15) . . . . ?
N1 Co1 N5 O1 175.13(14) . . . . ?
N3 Co1 N5 O1 -6.84(15) . . . . ?
N2 Co1 N5 O1 -100.53(14) . . . . ?
N5 Co1 N2 C5 -104.62(8) . . . . ?
N4 Co1 N2 C5 81.27(11) . . . . ?
N1 Co1 N2 C5 -9.62(7) . . . . ?
N3 Co1 N2 C5 160.05(7) . . . . ?
N5 Co1 N2 C6 76.98(9) . . . . ?
N4 Co1 N2 C6 -97.13(11) . . . . ?
N1 Co1 N2 C6 171.99(9) . . . . ?
N3 Co1 N2 C6 -18.35(9) . . . . ?
C13 N4 C10 C11 -0.18(11) . . . . ?
Co1 N4 C10 C11 -174.38(7) . . . . ?
C13 N4 C10 C9 173.41(8) . . . . ?
Co1 N4 C10 C9 -0.78(11) . . . . ?
C1 N1 C4 C3 -0.82(11) . . . . ?
Co1 N1 C4 C3 -177.85(7) . . . . ?
C1 N1 C4 C5 170.18(8) . . . . ?
Co1 N1 C4 C5 -6.84(10) . . . . ?
N5 Co1 N3 C9 103.09(8) . . . . ?
N4 Co1 N3 C9 -0.36(7) . . . . ?
N1 Co1 N3 C9 -87.0(2) . . . . ?
N2 Co1 N3 C9 -152.94(8) . . . . ?
N5 Co1 N3 C8 -80.48(9) . . . . ?
N4 Co1 N3 C8 176.07(9) . . . . ?
N1 Co1 N3 C8 89.4(2) . . . . ?
N2 Co1 N3 C8 23.49(9) . . . . ?
C6 N2 C5 C4 -173.01(9) . . . . ?
Co1 N2 C5 C4 8.46(11) . . . . ?
N1 C4 C5 N2 -1.08(13) . . . . ?
C3 C4 C5 N2 166.92(11) . . . . ?
C8 N3 C9 C10 -176.60(9) . . . . ?
Co1 N3 C9 C10 0.01(12) . . . . ?
N4 C10 C9 N3 0.51(13) . . . . ?
C11 C10 C9 N3 171.85(11) . . . . ?
C4 N1 C1 C2 0.51(12) . . . . ?
Co1 N1 C1 C2 176.13(9) . . . . ?
C3 C2 C1 N1 -0.02(12) . . . . ?
N4 C10 C11 C12 0.00(12) . . . . ?
C9 C10 C11 C12 -171.54(11) . . . . ?
C13 C12 C11 C10 0.18(12) . . . . ?
C10 N4 C13 C12 0.30(11) . . . . ?
Co1 N4 C13 C12 172.11(8) . . . . ?
C11 C12 C13 N4 -0.30(12) . . . . ?
N1 C4 C3 C2 0.81(12) . . . . ?
C5 C4 C3 C2 -167.50(11) . . . . ?
C1 C2 C3 C4 -0.48(12) . . . . ?
C9 N3 C8 C7 126.03(11) . . . . ?
Co1 N3 C8 C7 -50.21(12) . . . . ?
C6 C7 C8 N3 68.69(12) . . . . ?
C5 N2 C6 C7 -138.31(10) . . . . ?
Co1 N2 C6 C7 40.00(12) . . . . ?
C8 C7 C6 N2 -63.28(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        33.20
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.190