# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Biao Wu.'
'Christoph Janiak'
'Ning Tang.'
'Xiao-Juan Yang.'
'Jin Yang.'
'Fuyu Zhuge.'

_publ_contact_author_name        'Biao Wu'
_publ_contact_author_email       WUBIAO@LZB.AC.CN

_publ_section_title              
;
Microscale hexagonal rods
of a charge-assisted second-sphere coordination compound [Co(DABP)3][Fe(CN)6]
;

# Attachment 'FeCo.cif'

data_CoFe
_database_code_depnum_ccdc_archive 'CCDC 740993'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 Co Fe N18'
_chemical_formula_weight         829.56

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   15.7475(8)
_cell_length_b                   15.7475(8)
_cell_length_c                   25.5829(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5494.2(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2074
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.58

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2550
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_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  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11211
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         28.33
_reflns_number_total             3040
_reflns_number_gt                1550
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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^)+(0.0714P)^2^+2.1326P] 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         3040
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.0000 0.25043(3) 0.0260(2) Uani 1 3 d S . .
Fe1 Fe 0.0000 0.0000 0.0000 0.0377(3) Uani 1 6 d S . .
Fe2 Fe 0.3333 0.6667 0.1667 0.0273(3) Uani 1 6 d S . .
N1 N 0.00744(19) 0.10817(19) 0.21050(11) 0.0304(6) Uani 1 1 d . . .
N2 N 0.10501(18) 0.10394(18) 0.29026(11) 0.0288(6) Uani 1 1 d . . .
N3 N -0.1041(2) 0.1730(3) 0.10526(13) 0.0614(10) Uani 1 1 d . . .
H3A H -0.1469 0.1154 0.0946 0.074 Uiso 1 1 calc R . .
H3B H -0.0996 0.2240 0.0903 0.074 Uiso 1 1 calc R . .
N4 N 0.2800(2) 0.1551(3) 0.39411(15) 0.0740(13) Uani 1 1 d . . .
H4A H 0.3306 0.2036 0.4082 0.089 Uiso 1 1 calc R . .
H4B H 0.2585 0.0966 0.4057 0.089 Uiso 1 1 calc R . .
C11 C 0.0872(3) 0.1120(3) 0.04320(16) 0.0454(9) Uani 1 1 d . . .
C12 C 0.2209(2) 0.5861(2) 0.12365(14) 0.0378(8) Uani 1 1 d . . .
C1 C -0.0501(2) 0.1017(3) 0.17029(14) 0.0371(8) Uani 1 1 d . . .
H1A H -0.0963 0.0398 0.1583 0.045 Uiso 1 1 calc R . .
C2 C -0.0437(3) 0.1834(3) 0.14569(15) 0.0429(9) Uani 1 1 d . . .
C3 C 0.0254(3) 0.2756(3) 0.16536(16) 0.0492(10) Uani 1 1 d . . .
H3C H 0.0309 0.3324 0.1509 0.059 Uiso 1 1 calc R . .
C4 C 0.0851(3) 0.2815(3) 0.20632(16) 0.0467(10) Uani 1 1 d . . .
H4C H 0.1319 0.3426 0.2190 0.056 Uiso 1 1 calc R . .
C5 C 0.0756(2) 0.1976(2) 0.22847(14) 0.0337(8) Uani 1 1 d . . .
C6 C 0.1345(2) 0.1947(2) 0.27190(14) 0.0332(8) Uani 1 1 d . . .
C7 C 0.2154(2) 0.2757(2) 0.29313(14) 0.0398(9) Uani 1 1 d . . .
H7A H 0.2355 0.3380 0.2799 0.048 Uiso 1 1 calc R . .
C8 C 0.2660(3) 0.2641(3) 0.33368(15) 0.0443(9) Uani 1 1 d . . .
H8A H 0.3211 0.3183 0.3475 0.053 Uiso 1 1 calc R . .
C9 C 0.2346(2) 0.1708(3) 0.35407(14) 0.0408(9) Uani 1 1 d . . .
C10 C 0.1527(2) 0.0924(2) 0.32994(14) 0.0360(8) Uani 1 1 d . . .
H10A H 0.1309 0.0293 0.3424 0.043 Uiso 1 1 calc R . .
N5 N 0.1404(3) 0.1777(2) 0.06859(15) 0.0615(10) Uani 1 1 d . . .
N6 N 0.1558(2) 0.5368(3) 0.09814(15) 0.0587(10) Uani 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
Co1 0.0253(3) 0.0253(3) 0.0272(4) 0.000 0.000 0.01267(13)
Fe1 0.0362(4) 0.0362(4) 0.0407(8) 0.000 0.000 0.0181(2)
Fe2 0.0246(4) 0.0246(4) 0.0326(7) 0.000 0.000 0.01232(18)
N1 0.0335(15) 0.0296(14) 0.0301(17) 0.0014(12) -0.0008(12) 0.0174(13)
N2 0.0254(14) 0.0265(14) 0.0312(17) 0.0009(12) -0.0006(12) 0.0105(11)
N3 0.078(3) 0.058(2) 0.056(2) 0.0056(18) -0.023(2) 0.040(2)
N4 0.047(2) 0.063(2) 0.075(3) 0.020(2) -0.032(2) 0.0005(18)
C11 0.047(2) 0.043(2) 0.048(3) 0.0025(19) 0.000(2) 0.0232(19)
C12 0.0314(18) 0.037(2) 0.043(2) -0.0048(17) -0.0030(17) 0.0156(16)
C1 0.040(2) 0.0388(19) 0.034(2) 0.0012(16) -0.0014(16) 0.0211(17)
C2 0.048(2) 0.047(2) 0.040(2) 0.0026(18) -0.0037(18) 0.0296(19)
C3 0.061(3) 0.035(2) 0.053(3) 0.0104(18) -0.002(2) 0.0254(19)
C4 0.050(2) 0.0317(19) 0.054(3) 0.0019(18) -0.004(2) 0.0169(18)
C5 0.0341(18) 0.0298(17) 0.036(2) 0.0046(15) 0.0026(15) 0.0151(15)
C6 0.0318(17) 0.0329(18) 0.036(2) -0.0009(15) 0.0005(15) 0.0165(15)
C7 0.0360(19) 0.0262(17) 0.047(2) 0.0002(16) 0.0009(17) 0.0077(15)
C8 0.0326(19) 0.040(2) 0.045(2) -0.0022(18) -0.0035(17) 0.0068(16)
C9 0.0314(18) 0.046(2) 0.036(2) 0.0032(17) -0.0051(16) 0.0120(16)
C10 0.0338(18) 0.0347(19) 0.036(2) 0.0026(15) -0.0021(16) 0.0142(15)
N5 0.070(2) 0.0402(19) 0.066(3) -0.0036(18) -0.012(2) 0.0212(18)
N6 0.0391(19) 0.069(2) 0.066(3) -0.019(2) -0.0104(18) 0.0251(18)

_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 N2 1.935(3) . ?
Co1 N2 1.935(3) 3 ?
Co1 N2 1.935(3) 2 ?
Co1 N1 1.939(3) 2 ?
Co1 N1 1.939(3) 3 ?
Co1 N1 1.939(3) . ?
Fe1 C11 1.948(4) . ?
Fe1 C11 1.948(4) 10 ?
Fe1 C11 1.948(4) 3 ?
Fe1 C11 1.948(4) 11 ?
Fe1 C11 1.948(4) 12 ?
Fe1 C11 1.948(4) 2 ?
Fe2 C12 1.926(3) 15 ?
Fe2 C12 1.926(3) 3_565 ?
Fe2 C12 1.926(3) . ?
Fe2 C12 1.926(3) 2_665 ?
Fe2 C12 1.926(3) 13_565 ?
Fe2 C12 1.926(3) 14_455 ?
N1 C1 1.340(4) . ?
N1 C5 1.355(4) . ?
N2 C10 1.329(4) . ?
N2 C6 1.347(4) . ?
N3 C2 1.359(5) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C9 1.341(4) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C11 N5 1.152(5) . ?
C12 N6 1.134(4) . ?
C1 C2 1.390(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.401(5) . ?
C3 C4 1.379(5) . ?
C3 H3C 0.9300 . ?
C4 C5 1.376(5) . ?
C4 H4C 0.9300 . ?
C5 C6 1.463(4) . ?
C6 C7 1.386(5) . ?
C7 C8 1.375(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.395(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.406(5) . ?
C10 H10A 0.9300 . ?

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
N2 Co1 N2 94.83(11) . 3 ?
N2 Co1 N2 94.83(11) . 2 ?
N2 Co1 N2 94.83(11) 3 2 ?
N2 Co1 N1 177.43(10) . 2 ?
N2 Co1 N1 87.11(11) 3 2 ?
N2 Co1 N1 83.32(11) 2 2 ?
N2 Co1 N1 87.11(11) . 3 ?
N2 Co1 N1 83.32(11) 3 3 ?
N2 Co1 N1 177.43(10) 2 3 ?
N1 Co1 N1 94.80(11) 2 3 ?
N2 Co1 N1 83.32(11) . . ?
N2 Co1 N1 177.43(10) 3 . ?
N2 Co1 N1 87.11(10) 2 . ?
N1 Co1 N1 94.80(11) 2 . ?
N1 Co1 N1 94.80(11) 3 . ?
C11 Fe1 C11 180.0(4) . 10 ?
C11 Fe1 C11 90.98(16) . 3 ?
C11 Fe1 C11 89.02(16) 10 3 ?
C11 Fe1 C11 89.02(16) . 11 ?
C11 Fe1 C11 90.98(16) 10 11 ?
C11 Fe1 C11 89.02(16) 3 11 ?
C11 Fe1 C11 89.02(16) . 12 ?
C11 Fe1 C11 90.98(16) 10 12 ?
C11 Fe1 C11 180.0(3) 3 12 ?
C11 Fe1 C11 90.98(16) 11 12 ?
C11 Fe1 C11 90.98(16) . 2 ?
C11 Fe1 C11 89.02(16) 10 2 ?
C11 Fe1 C11 90.98(16) 3 2 ?
C11 Fe1 C11 180.0(3) 11 2 ?
C11 Fe1 C11 89.02(16) 12 2 ?
C12 Fe2 C12 179.997(1) 15 3_565 ?
C12 Fe2 C12 89.43(15) 15 . ?
C12 Fe2 C12 90.57(15) 3_565 . ?
C12 Fe2 C12 89.43(15) 15 2_665 ?
C12 Fe2 C12 90.57(15) 3_565 2_665 ?
C12 Fe2 C12 90.57(15) . 2_665 ?
C12 Fe2 C12 90.57(15) 15 13_565 ?
C12 Fe2 C12 89.43(15) 3_565 13_565 ?
C12 Fe2 C12 179.997(1) . 13_565 ?
C12 Fe2 C12 89.43(15) 2_665 13_565 ?
C12 Fe2 C12 90.57(15) 15 14_455 ?
C12 Fe2 C12 89.43(15) 3_565 14_455 ?
C12 Fe2 C12 89.43(15) . 14_455 ?
C12 Fe2 C12 179.999(1) 2_665 14_455 ?
C12 Fe2 C12 90.57(15) 13_565 14_455 ?
C1 N1 C5 119.6(3) . . ?
C1 N1 Co1 126.6(2) . . ?
C5 N1 Co1 113.8(2) . . ?
C10 N2 C6 119.5(3) . . ?
C10 N2 Co1 126.1(2) . . ?
C6 N2 Co1 114.2(2) . . ?
C2 N3 H3A 120.0 . . ?
C2 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C9 N4 H4A 120.0 . . ?
C9 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
N5 C11 Fe1 178.4(4) . . ?
N6 C12 Fe2 178.0(3) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
N3 C2 C1 120.7(4) . . ?
N3 C2 C3 122.2(3) . . ?
C1 C2 C3 117.1(3) . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3C 120.3 . . ?
C2 C3 H3C 120.3 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4C 119.8 . . ?
C3 C4 H4C 119.8 . . ?
N1 C5 C4 120.5(3) . . ?
N1 C5 C6 114.2(3) . . ?
C4 C5 C6 125.3(3) . . ?
N2 C6 C7 120.7(3) . . ?
N2 C6 C5 114.2(3) . . ?
C7 C6 C5 125.1(3) . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
N4 C9 C8 122.6(3) . . ?
N4 C9 C10 120.8(3) . . ?
C8 C9 C10 116.6(3) . . ?
N2 C10 C9 123.2(3) . . ?
N2 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?

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
N2 Co1 N1 C1 -177.5(3) . . . . ?
N2 Co1 N1 C1 139(3) 3 . . . ?
N2 Co1 N1 C1 -82.3(3) 2 . . . ?
N1 Co1 N1 C1 0.7(3) 2 . . . ?
N1 Co1 N1 C1 96.0(2) 3 . . . ?
N2 Co1 N1 C5 -1.0(2) . . . . ?
N2 Co1 N1 C5 -45(3) 3 . . . ?
N2 Co1 N1 C5 94.2(2) 2 . . . ?
N1 Co1 N1 C5 177.2(2) 2 . . . ?
N1 Co1 N1 C5 -87.6(3) 3 . . . ?
N2 Co1 N2 C10 1.0(3) 3 . . . ?
N2 Co1 N2 C10 96.3(2) 2 . . . ?
N1 Co1 N2 C10 140(3) 2 . . . ?
N1 Co1 N2 C10 -82.0(3) 3 . . . ?
N1 Co1 N2 C10 -177.2(3) . . . . ?
N2 Co1 N2 C6 175.7(2) 3 . . . ?
N2 Co1 N2 C6 -89.0(3) 2 . . . ?
N1 Co1 N2 C6 -45(3) 2 . . . ?
N1 Co1 N2 C6 92.7(2) 3 . . . ?
N1 Co1 N2 C6 -2.5(2) . . . . ?
C11 Fe1 C11 N5 178(100) 10 . . . ?
C11 Fe1 C11 N5 53(14) 3 . . . ?
C11 Fe1 C11 N5 -36(14) 11 . . . ?
C11 Fe1 C11 N5 -127(14) 12 . . . ?
C11 Fe1 C11 N5 144(14) 2 . . . ?
C12 Fe2 C12 N6 -53(11) 15 . . . ?
C12 Fe2 C12 N6 127(11) 3_565 . . . ?
C12 Fe2 C12 N6 36(11) 2_665 . . . ?
C12 Fe2 C12 N6 -144(11) 13_565 . . . ?
C12 Fe2 C12 N6 -144(11) 14_455 . . . ?
C5 N1 C1 C2 -0.3(5) . . . . ?
Co1 N1 C1 C2 176.0(3) . . . . ?
N1 C1 C2 N3 -179.6(4) . . . . ?
N1 C1 C2 C3 -1.2(6) . . . . ?
N3 C2 C3 C4 -179.7(4) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C1 N1 C5 C4 1.0(5) . . . . ?
Co1 N1 C5 C4 -175.7(3) . . . . ?
C1 N1 C5 C6 -179.1(3) . . . . ?
Co1 N1 C5 C6 4.1(4) . . . . ?
C3 C4 C5 N1 -0.2(6) . . . . ?
C3 C4 C5 C6 180.0(4) . . . . ?
C10 N2 C6 C7 1.6(5) . . . . ?
Co1 N2 C6 C7 -173.5(3) . . . . ?
C10 N2 C6 C5 -179.6(3) . . . . ?
Co1 N2 C6 C5 5.3(4) . . . . ?
N1 C5 C6 N2 -6.2(4) . . . . ?
C4 C5 C6 N2 173.6(3) . . . . ?
N1 C5 C6 C7 172.5(3) . . . . ?
C4 C5 C6 C7 -7.6(6) . . . . ?
N2 C6 C7 C8 -0.6(5) . . . . ?
C5 C6 C7 C8 -179.3(3) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C7 C8 C9 N4 -178.9(4) . . . . ?
C7 C8 C9 C10 2.0(5) . . . . ?
C6 N2 C10 C9 -0.7(5) . . . . ?
Co1 N2 C10 C9 173.7(3) . . . . ?
N4 C9 C10 N2 179.9(4) . . . . ?
C8 C9 C10 N2 -1.1(5) . . . . ?

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
N3 H3A N5 0.86 2.30 3.058(5) 147.0 2
N4 H4A N5 0.86 2.18 2.914(5) 143.7 5
N4 H4B N6 0.86 2.26 3.025(5) 148.5 5

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.072