# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

 
data_c 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C6 H24 Co F11 N6 Ti2' 
_chemical_formula_weight          544.04 
 
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' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ti'  'Ti'   0.2776   0.4457 
 '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' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    7.9858(16) 
_cell_length_b                    8.3733(17) 
_cell_length_c                    14.325(3) 
_cell_angle_alpha                 93.98(3) 
_cell_angle_beta                  96.26(3) 
_cell_angle_gamma                 113.76(3) 
_cell_volume                      864.7(3) 
_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        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.090 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              544 
_exptl_absorpt_coefficient_mu     1.966 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_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             8037 
_diffrn_reflns_av_R_equivalents   0.0564 
_diffrn_reflns_av_sigmaI/netI     0.0800 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          3.20 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              3917 
_reflns_number_gt                 2400 
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0843P)²+1.3247P] where P=(Fo²+2Fc²)/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      SHELXL 
_refine_ls_extinction_coef        0.015(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          3917 
_refine_ls_number_parameters      293 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1122 
_refine_ls_R_factor_gt            0.0634 
_refine_ls_wR_factor_ref          0.1889 
_refine_ls_wR_factor_gt           0.1557 
_refine_ls_goodness_of_fit_ref    1.053 
_refine_ls_restrained_S_all       1.053 
_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 
Ti1 Ti 0.24488(15) 0.19396(15) 0.02585(8) 0.0440(3) Uani 1 1 d . . . 
Ti2 Ti 0.46269(14) 1.28879(15) 0.41929(8) 0.0434(3) Uani 1 1 d . . . 
Co1 Co 1.06049(10) 1.60690(10) 0.25291(5) 0.0365(3) Uani 1 1 d . . . 
F1 F 0.3338(8) 0.0337(8) 0.0065(4) 0.0970(17) Uani 1 1 d . . . 
F2 F 0.2210(8) 0.1632(7) 0.1484(3) 0.0879(15) Uani 1 1 d . . . 
F3 F 0.1209(7) 0.3429(6) 0.0304(4) 0.0831(14) Uani 1 1 d . . . 
F4 F 0.0000 0.0000 0.0000 0.088(2) Uani 1 2 d S . . 
F5 F 0.2228(6) 0.2150(6) -0.1032(3) 0.0711(12) Uani 1 1 d . . . 
F6 F 0.4660(7) 0.3707(7) 0.0572(4) 0.1035(19) Uani 1 1 d . . . 
F7 F 0.7127(5) 1.3501(7) 0.4545(3) 0.0852(15) Uani 1 1 d . . . 
F8 F 0.4144(6) 1.1747(7) 0.5214(3) 0.0868(16) Uani 1 1 d . . . 
F9 F 0.4307(7) 1.0960(6) 0.3420(3) 0.0761(13) Uani 1 1 d . . . 
F10 F 0.2232(6) 1.2577(6) 0.3898(3) 0.0719(12) Uani 1 1 d . . . 
F11 F 0.5293(6) 1.4346(5) 0.3260(3) 0.0686(12) Uani 1 1 d . . . 
F12 F 0.5000 1.5000 0.5000 0.118(3) Uani 1 2 d S . . 
C1 C 0.8690(10) 1.2357(9) 0.2378(7) 0.070(2) Uani 1 1 d . . . 
H1A H 0.8600 1.1191 0.2177 0.080 Uiso 1 1 calc . A 1 
H1B H 0.8264 1.2361 0.2987 0.080 Uiso 1 1 calc . B 1 
C2 C 0.7620(10) 1.2930(10) 0.1658(6) 0.066(2) Uani 1 1 d . M . 
H2A H 0.6304 1.2225 0.1627 0.080 Uiso 1 1 calc . C 1 
H2B H 0.7960 1.2781 0.1039 0.080 Uiso 1 1 calc . D 1 
C3 C 1.0305(10) 1.7818(10) 0.4232(5) 0.0585(18) Uani 1 1 d . . . 
H3A H 0.9725 1.7741 0.4797 0.080 Uiso 1 1 calc . E 1 
H3B H 1.1593 1.8646 0.4383 0.080 Uiso 1 1 calc . F 1 
C4 C 0.9324(9) 1.8340(9) 0.3460(5) 0.0537(17) Uani 1 1 d . M . 
H4A H 0.9340 1.9484 0.3642 0.080 Uiso 1 1 calc . G 1 
H4B H 0.8049 1.7486 0.3294 0.080 Uiso 1 1 calc . H 1 
C5 C 1.4219(10) 1.7189(13) 0.2130(7) 0.079(3) Uani 1 1 d . . . 
H5A H 1.5519 1.7991 0.2248 0.080 Uiso 1 1 calc . I 1 
H5B H 1.4122 1.6009 0.1961 0.080 Uiso 1 1 calc . J 1 
C6 C 1.3255(11) 1.7690(12) 0.1380(6) 0.073(2) Uani 1 1 d . M . 
H6A H 1.3403 1.8889 0.1540 0.080 Uiso 1 1 calc . K 1 
H6B H 1.3755 1.7626 0.0798 0.080 Uiso 1 1 calc . L 1 
N1 N 1.0716(13) 1.3790(14) 0.2421(7) 0.043(2) Uani 0.50 1 d P M 1 
H1C H 1.1174 1.3629 0.1894 0.080 Uiso 0.50 1 calc P N 1 
H1D H 1.1453 1.3720 0.2924 0.080 Uiso 0.50 1 calc P O 1 
N2 N 0.8082(13) 1.4914(12) 0.1958(6) 0.036(2) Uani 0.50 1 d P M 1 
H2C H 0.7343 1.5006 0.2370 0.080 Uiso 0.50 1 calc P P 1 
H2D H 0.7889 1.5419 0.1446 0.080 Uiso 0.50 1 calc P Q 1 
N3 N 1.0130(13) 1.6006(13) 0.3821(7) 0.043(2) Uani 0.50 1 d P M 1 
H3C H 0.8984 1.5190 0.3841 0.080 Uiso 0.50 1 calc P R 1 
H3D H 1.0946 1.5711 0.4169 0.080 Uiso 0.50 1 calc P S 1 
N4 N 1.0417(13) 1.8399(12) 0.2618(7) 0.038(2) Uani 0.50 1 d P M 1 
H4C H 1.1546 1.9297 0.2736 0.080 Uiso 0.50 1 calc P T 1 
H4D H 0.9802 1.8512 0.2079 0.080 Uiso 0.50 1 calc P U 1 
N5 N 1.3356(12) 1.7257(13) 0.2974(7) 0.039(2) Uani 0.50 1 d P M 1 
H5C H 1.3691 1.8378 0.3222 0.080 Uiso 0.50 1 calc P V 1 
H5D H 1.3691 1.6686 0.3417 0.080 Uiso 0.50 1 calc P W 1 
N6 N 1.1443(14) 1.6580(14) 0.1263(7) 0.044(2) Uani 0.50 1 d P M 1 
H6C H 1.1264 1.5569 0.0918 0.080 Uiso 0.50 1 calc P X 1 
H6D H 1.0768 1.7065 0.0947 0.080 Uiso 0.50 1 calc P Y 1 
N1' N 0.9519(13) 1.3919(13) 0.3222(7) 0.044(2) Uani 0.50 1 d P M 2 
H1'1 H 1.0400 1.3808 0.3626 0.080 Uiso 0.50 1 calc P Z 2 
H1'2 H 0.8630 1.3971 0.3542 0.080 Uiso 0.50 1 calc P A 2 
N2' N 0.8954(14) 1.4400(14) 0.1420(8) 0.048(2) Uani 0.50 1 d P M 2 
H2'1 H 0.8408 1.4958 0.1069 0.080 Uiso 0.50 1 calc P B 2 
H2'2 H 0.9648 1.4078 0.1060 0.080 Uiso 0.50 1 calc P C 2 
N3' N 1.1815(13) 1.7478(13) 0.3757(7) 0.044(2) Uani 0.50 1 d P M 2 
H3'1 H 1.2306 1.6894 0.4121 0.080 Uiso 0.50 1 calc P D 2 
H3'2 H 1.2728 1.8504 0.3676 0.080 Uiso 0.50 1 calc P E 2 
N4' N 0.8539(12) 1.6723(13) 0.2739(7) 0.039(2) Uani 0.50 1 d P M 2 
H4'1 H 0.8055 1.6951 0.2194 0.080 Uiso 0.50 1 calc P F 2 
H4'2 H 0.7642 1.5838 0.2954 0.080 Uiso 0.50 1 calc P G 2 
N5' N 1.2637(13) 1.5445(12) 0.2375(7) 0.038(2) Uani 0.50 1 d P M 2 
H5'1 H 1.3019 1.5111 0.2912 0.080 Uiso 0.50 1 calc P H 2 
H5'2 H 1.2308 1.4563 0.1902 0.080 Uiso 0.50 1 calc P I 2 
N6' N 1.1610(13) 1.7905(13) 0.1785(7) 0.042(2) Uani 0.50 1 d P M 2 
H6'1 H 1.0743 1.7844 0.1309 0.080 Uiso 0.50 1 calc P J 2 
H6'2 H 1.2012 1.8955 0.2141 0.080 Uiso 0.50 1 calc P K 2 
 
 
_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 
Ti1 F6 1.772(5) . ? 
Ti1 F1 1.773(4) . ? 
Ti1 F2 1.812(4) . ? 
Ti1 F5 1.865(4) . ? 
Ti1 F3 1.881(4) . ? 
Ti1 F4 1.9490(14) . ? 
Ti2 F8 1.795(4) . ? 
Ti2 F9 1.804(5) . ? 
Ti2 F10 1.820(4) . ? 
Ti2 F11 1.848(4) . ? 
Ti2 F7 1.850(4) . ? 
Ti2 F12 1.9417(13) . ? 
Co1 N6' 1.888(9) . ? 
Co1 N2 1.904(9) . ? 
Co1 N5' 1.923(9) . ? 
Co1 N3 1.930(10) . ? 
Co1 N1 1.942(10) . ? 
Co1 N3' 1.960(10) . ? 
Co1 N4' 1.981(9) . ? 
Co1 N2' 1.991(11) . ? 
Co1 N4 2.013(9) . ? 
Co1 N6 2.015(10) . ? 
Co1 N5 2.017(9) . ? 
Co1 N1' 2.039(9) . ? 
F4 Ti1 1.9490(14) 2 ? 
F12 Ti2 1.9417(14) 2_686 ? 
C1 C2 1.493(11) . ? 
C1 N1 1.570(12) . ? 
C1 N1' 1.587(13) . ? 
C1 H1A 0.9700 . ? 
C1 H1B 0.9700 . ? 
C2 N2' 1.359(13) . ? 
C2 N2 1.566(12) . ? 
C2 H2A 0.9700 . ? 
C2 H2B 0.9700 . ? 
C3 C4 1.477(10) . ? 
C3 N3 1.534(12) . ? 
C3 N3' 1.558(12) . ? 
C3 H3A 0.9700 . ? 
C3 H3B 0.9700 . ? 
C4 N4' 1.508(12) . ? 
C4 N4 1.556(11) . ? 
C4 H4A 0.9700 . ? 
C4 H4B 0.9700 . ? 
C5 C6 1.438(11) . ? 
C5 N5 1.465(12) . ? 
C5 N5' 1.591(12) . ? 
C5 H5A 0.9700 . ? 
C5 H5B 0.9700 . ? 
C6 N6 1.351(12) . ? 
C6 N6' 1.561(12) . ? 
C6 H6A 0.9700 . ? 
C6 H6B 0.9700 . ? 
N1 H1C 0.9000 . ? 
N1 H1D 0.9000 . ? 
N2 H2C 0.9000 . ? 
N2 H2D 0.9000 . ? 
N3 H3C 0.9000 . ? 
N3 H3D 0.9000 . ? 
N4 H4C 0.9000 . ? 
N4 H4D 0.9000 . ? 
N5 H5C 0.9000 . ? 
N5 H5D 0.9000 . ? 
N6 H6C 0.9000 . ? 
N6 H6D 0.9000 . ? 
N1' H1'1 0.9000 . ? 
N1' H1'2 0.9000 . ? 
N2' H2'1 0.9000 . ? 
N2' H2'2 0.9000 . ? 
N3' H3'1 0.9000 . ? 
N3' H3'2 0.9000 . ? 
N4' H4'1 0.9000 . ? 
N4' H4'2 0.9000 . ? 
N5' H5'1 0.9000 . ? 
N5' H5'2 0.9000 . ? 
N6' H6'1 0.9000 . ? 
N6' H6'2 0.9000 . ? 
 
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 
F6 Ti1 F1 94.3(3) . . ? 
F6 Ti1 F2 92.4(3) . . ? 
F1 Ti1 F2 95.2(2) . . ? 
F6 Ti1 F5 96.1(2) . . ? 
F1 Ti1 F5 90.5(2) . . ? 
F2 Ti1 F5 169.4(2) . . ? 
F6 Ti1 F3 93.1(3) . . ? 
F1 Ti1 F3 170.9(3) . . ? 
F2 Ti1 F3 89.7(2) . . ? 
F5 Ti1 F3 83.5(2) . . ? 
F6 Ti1 F4 176.3(2) . . ? 
F1 Ti1 F4 86.6(2) . . ? 
F2 Ti1 F4 83.95(19) . . ? 
F5 Ti1 F4 87.46(15) . . ? 
F3 Ti1 F4 86.33(16) . . ? 
F8 Ti2 F9 94.3(2) . . ? 
F8 Ti2 F10 92.1(2) . . ? 
F9 Ti2 F10 93.6(2) . . ? 
F8 Ti2 F11 172.0(2) . . ? 
F9 Ti2 F11 93.2(2) . . ? 
F10 Ti2 F11 90.3(2) . . ? 
F8 Ti2 F7 89.8(2) . . ? 
F9 Ti2 F7 93.3(2) . . ? 
F10 Ti2 F7 172.6(3) . . ? 
F11 Ti2 F7 86.8(2) . . ? 
F8 Ti2 F12 87.11(19) . . ? 
F9 Ti2 F12 178.54(16) . . ? 
F10 Ti2 F12 86.70(17) . . ? 
F11 Ti2 F12 85.38(14) . . ? 
F7 Ti2 F12 86.32(19) . . ? 
N6' Co1 N2 103.2(4) . . ? 
N6' Co1 N5' 88.5(4) . . ? 
N2 Co1 N5' 129.4(4) . . ? 
N6' Co1 N3 133.6(4) . . ? 
N2 Co1 N3 96.2(4) . . ? 
N5' Co1 N3 110.7(4) . . ? 
N6' Co1 N1 127.6(4) . . ? 
N2 Co1 N1 87.9(4) . . ? 
N5' Co1 N1 49.3(4) . . ? 
N3 Co1 N1 94.4(4) . . ? 
N6' Co1 N3' 96.3(4) . . ? 
N2 Co1 N3' 132.8(4) . . ? 
N5' Co1 N3' 93.2(4) . . ? 
N3 Co1 N3' 43.1(4) . . ? 
N1 Co1 N3' 113.1(4) . . ? 
N6' Co1 N4' 92.6(4) . . ? 
N2 Co1 N4' 52.0(4) . . ? 
N5' Co1 N4' 177.9(4) . . ? 
N3 Co1 N4' 67.3(4) . . ? 
N1 Co1 N4' 130.7(4) . . ? 
N3' Co1 N4' 84.9(4) . . ? 
N6' Co1 N2' 93.0(4) . . ? 
N2 Co1 N2' 37.5(4) . . ? 
N5' Co1 N2' 93.8(4) . . ? 
N3 Co1 N2' 125.5(4) . . ? 
N1 Co1 N2' 65.6(4) . . ? 
N3' Co1 N2' 168.5(4) . . ? 
N4' Co1 N2' 87.9(4) . . ? 
N6' Co1 N4 52.6(4) . . ? 
N2 Co1 N4 90.4(4) . . ? 
N5' Co1 N4 132.0(4) . . ? 
N3 Co1 N4 86.0(4) . . ? 
N1 Co1 N4 178.3(4) . . ? 
N3' Co1 N4 68.3(4) . . ? 
N4' Co1 N4 48.0(4) . . ? 
N2' Co1 N4 112.9(4) . . ? 
N6' Co1 N6 37.0(4) . . ? 
N2 Co1 N6 91.6(4) . . ? 
N5' Co1 N6 68.8(4) . . ? 
N3 Co1 N6 169.6(4) . . ? 
N1 Co1 N6 92.7(4) . . ? 
N3' Co1 N6 126.7(4) . . ? 
N4' Co1 N6 113.1(4) . . ? 
N2' Co1 N6 64.5(4) . . ? 
N4 Co1 N6 87.1(4) . . ? 
N6' Co1 N5 72.6(4) . . ? 
N2 Co1 N5 173.0(4) . . ? 
N5' Co1 N5 46.0(4) . . ? 
N3 Co1 N5 90.7(4) . . ? 
N1 Co1 N5 90.3(4) . . ? 
N3' Co1 N5 54.0(4) . . ? 
N4' Co1 N5 132.8(4) . . ? 
N2' Co1 N5 136.0(4) . . ? 
N4 Co1 N5 91.3(4) . . ? 
N6 Co1 N5 81.7(4) . . ? 
N6' Co1 N1' 174.3(4) . . ? 
N2 Co1 N1' 75.4(4) . . ? 
N5' Co1 N1' 88.2(4) . . ? 
N3 Co1 N1' 52.1(4) . . ? 
N1 Co1 N1' 47.2(4) . . ? 
N3' Co1 N1' 88.6(4) . . ? 
N4' Co1 N1' 90.8(4) . . ? 
N2' Co1 N1' 82.5(4) . . ? 
N4 Co1 N1' 132.5(4) . . ? 
N6 Co1 N1' 137.2(4) . . ? 
N5 Co1 N1' 108.3(4) . . ? 
Ti1 F4 Ti1 180.0 . 2 ? 
Ti2 F12 Ti2 180.000(1) . 2_686 ? 
C2 C1 N1 102.3(7) . . ? 
C2 C1 N1' 105.2(6) . . ? 
N1 C1 N1' 60.7(6) . . ? 
C2 C1 H1A 111.3 . . ? 
N1 C1 H1A 111.3 . . ? 
N1' C1 H1A 143.4 . . ? 
C2 C1 H1B 111.3 . . ? 
N1 C1 H1B 111.3 . . ? 
N1' C1 H1B 53.6 . . ? 
H1A C1 H1B 109.2 . . ? 
N2' C2 C1 102.5(7) . . ? 
N2' C2 N2 50.2(6) . . ? 
C1 C2 N2 108.1(7) . . ? 
N2' C2 H2A 146.6 . . ? 
C1 C2 H2A 110.1 . . ? 
N2 C2 H2A 110.1 . . ? 
N2' C2 H2B 65.7 . . ? 
C1 C2 H2B 110.1 . . ? 
N2 C2 H2B 110.1 . . ? 
H2A C2 H2B 108.4 . . ? 
C4 C3 N3 103.3(6) . . ? 
C4 C3 N3' 103.4(6) . . ? 
N3 C3 N3' 55.1(6) . . ? 
C4 C3 H3A 111.1 . . ? 
N3 C3 H3A 111.1 . . ? 
N3' C3 H3A 145.3 . . ? 
C4 C3 H3B 111.1 . . ? 
N3 C3 H3B 111.1 . . ? 
N3' C3 H3B 59.8 . . ? 
H3A C3 H3B 109.1 . . ? 
C3 C4 N4' 102.7(6) . . ? 
C3 C4 N4 104.5(6) . . ? 
N4' C4 N4 64.1(5) . . ? 
C3 C4 H4A 110.8 . . ? 
N4' C4 H4A 146.0 . . ? 
N4 C4 H4A 110.8 . . ? 
C3 C4 H4B 110.8 . . ? 
N4' C4 H4B 51.5 . . ? 
N4 C4 H4B 110.8 . . ? 
H4A C4 H4B 108.9 . . ? 
C6 C5 N5 107.1(7) . . ? 
C6 C5 N5' 102.4(7) . . ? 
N5 C5 N5' 60.4(6) . . ? 
C6 C5 H5A 110.3 . . ? 
N5 C5 H5A 110.3 . . ? 
N5' C5 H5A 147.2 . . ? 
C6 C5 H5B 110.3 . . ? 
N5 C5 H5B 110.3 . . ? 
N5' C5 H5B 55.4 . . ? 
H5A C5 H5B 108.5 . . ? 
N6 C6 C5 108.3(7) . . ? 
N6 C6 N6' 50.0(6) . . ? 
C5 C6 N6' 106.4(7) . . ? 
N6 C6 H6A 110.0 . . ? 
C5 C6 H6A 110.0 . . ? 
N6' C6 H6A 64.1 . . ? 
N6 C6 H6B 110.0 . . ? 
C5 C6 H6B 110.0 . . ? 
N6' C6 H6B 142.9 . . ? 
H6A C6 H6B 108.4 . . ? 
C1 N1 Co1 107.3(6) . . ? 
C1 N1 H1C 110.3 . . ? 
Co1 N1 H1C 110.3 . . ? 
C1 N1 H1D 110.3 . . ? 
Co1 N1 H1D 110.3 . . ? 
H1C N1 H1D 108.5 . . ? 
C2 N2 Co1 108.7(6) . . ? 
C2 N2 H2C 109.9 . . ? 
Co1 N2 H2C 109.9 . . ? 
C2 N2 H2D 109.9 . . ? 
Co1 N2 H2D 109.9 . . ? 
H2C N2 H2D 108.3 . . ? 
C3 N3 Co1 109.6(5) . . ? 
C3 N3 H3C 109.7 . . ? 
Co1 N3 H3C 109.7 . . ? 
C3 N3 H3D 109.7 . . ? 
Co1 N3 H3D 109.7 . . ? 
H3C N3 H3D 108.2 . . ? 
C4 N4 Co1 103.7(5) . . ? 
C4 N4 H4C 111.0 . . ? 
Co1 N4 H4C 111.0 . . ? 
C4 N4 H4D 111.0 . . ? 
Co1 N4 H4D 111.0 . . ? 
H4C N4 H4D 109.0 . . ? 
C5 N5 Co1 105.5(6) . . ? 
C5 N5 H5C 110.6 . . ? 
Co1 N5 H5C 110.6 . . ? 
C5 N5 H5D 110.6 . . ? 
Co1 N5 H5D 110.6 . . ? 
H5C N5 H5D 108.8 . . ? 
C6 N6 Co1 110.4(7) . . ? 
C6 N6 H6C 109.6 . . ? 
Co1 N6 H6C 109.6 . . ? 
C6 N6 H6D 109.6 . . ? 
Co1 N6 H6D 109.6 . . ? 
H6C N6 H6D 108.1 . . ? 
C1 N1' Co1 102.3(6) . . ? 
C1 N1' H1'1 111.3 . . ? 
Co1 N1' H1'1 111.3 . . ? 
C1 N1' H1'2 111.3 . . ? 
Co1 N1' H1'2 111.3 . . ? 
H1'1 N1' H1'2 109.2 . . ? 
C2 N2' Co1 113.8(7) . . ? 
C2 N2' H2'1 108.8 . . ? 
Co1 N2' H2'1 108.8 . . ? 
C2 N2' H2'2 108.8 . . ? 
Co1 N2' H2'2 108.8 . . ? 
H2'1 N2' H2'2 107.7 . . ? 
C3 N3' Co1 107.1(6) . . ? 
C3 N3' H3'1 110.3 . . ? 
Co1 N3' H3'1 110.3 . . ? 
C3 N3' H3'2 110.3 . . ? 
Co1 N3' H3'2 110.3 . . ? 
H3'1 N3' H3'2 108.5 . . ? 
C4 N4' Co1 107.1(5) . . ? 
C4 N4' H4'1 110.3 . . ? 
Co1 N4' H4'1 110.3 . . ? 
C4 N4' H4'2 110.3 . . ? 
Co1 N4' H4'2 110.3 . . ? 
H4'1 N4' H4'2 108.6 . . ? 
C5 N5' Co1 104.8(5) . . ? 
C5 N5' H5'1 110.8 . . ? 
Co1 N5' H5'1 110.8 . . ? 
C5 N5' H5'2 110.8 . . ? 
Co1 N5' H5'2 110.8 . . ? 
H5'1 N5' H5'2 108.9 . . ? 
C6 N6' Co1 107.6(6) . . ? 
C6 N6' H6'1 110.2 . . ? 
Co1 N6' H6'1 110.2 . . ? 
C6 N6' H6'2 110.2 . . ? 
Co1 N6' H6'2 110.2 . . ? 
H6'1 N6' H6'2 108.5 . . ? 
 
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 
N1 H1C F2  0.90 2.21 2.870(11) 129.3 1_665 
N1 H1C F3  0.90 2.28 3.111(11) 154.2 1_665 
N1 H1D F10  0.90 1.93 2.776(10) 155.8 1_655 
N2 H2C F11  0.90 2.11 2.974(10) 161.8 . 
N2 H2D F5  0.90 2.19 2.955(10) 142.0 2_675 
N2 H2D F6  0.90 2.52 2.956(10) 110.5 1_565 
N3 H3C F7  0.90 2.01 2.832(10) 150.7 . 
N3 H3D F7  0.90 2.14 2.909(11) 142.6 2_786 
N4 H4C F9  0.90 2.15 3.013(11) 160.4 1_665 
N4 H4D F5  0.90 1.95 2.803(10) 156.8 2_675 
N5 H5C F9  0.90 2.01 2.884(11) 165.1 1_665 
N5 H5D F8  0.90 2.37 2.940(10) 121.0 2_786 
N6 H6C F3  0.90 1.92 2.816(12) 171.2 1_665 
N6 H6D F3  0.90 2.15 2.911(11) 141.6 2_675 
N1' H1'1 F10  0.90 2.12 2.924(10) 148.0 1_655 
N1' H1'2 F7  0.90 1.93 2.776(11) 155.5 . 
N2' H2'1 F3  0.90 2.44 3.189(12) 140.8 2_675 
N2' H2'2 F3  0.90 1.94 2.844(11) 178.4 1_665 
N3' H3'1 F7  0.90 2.00 2.773(11) 143.7 2_786 
N3' H3'1 F8  0.90 2.63 3.186(11) 121.1 2_786 
N3' H3'2 F9  0.90 2.02 2.902(11) 167.3 1_665 
N4' H4'1 F5  0.90 1.90 2.775(10) 163.2 2_675 
N4' H4'2 F11  0.90 1.91 2.777(10) 161.9 . 
N5' H5'1 F11  0.90 2.18 2.847(10) 130.7 1_655 
N5' H5'1 F10  0.90 2.54 3.300(10) 143.1 1_655 
N5' H5'2 F3  0.90 2.35 3.158(12) 150.1 1_665 
N5' H5'2 F2  0.90 2.45 3.225(11) 144.1 1_665 
N6' H6'1 F5  0.90 2.36 3.117(10) 141.2 2_675 
N6' H6'1 F3  0.90 2.54 3.363(12) 152.7 2_675 
N6' H6'2 F9  0.90 2.43 3.209(12) 145.2 1_665 
N6' H6'2 F2  0.90 2.44 3.030(11) 123.0 1_675 
 
_diffrn_measured_fraction_theta_max    0.986 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.986 
_refine_diff_density_max    0.818 
_refine_diff_density_min   -0.626 
_refine_diff_density_rms    0.127 
