Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Van Eldik,R.'
'Basam M. Alzoubi'
'Paul V. Bernhardt'
'Brendan P. Macpherson'
'Manuel Martinez'
'Peter A. Tregloan'

_publ_contact_author_name        'Prof R Van Eldik'
_publ_contact_author_address     
;
Institute for Inorganic Chemistry
University of Erlangen-Nurnberg
Egerlandstr. 1
Erlangen
91058
GERMANY
;

_publ_contact_author_email       VANELDIK@CHEMIE.UNI-ERLANGEN.DE

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Pressure and temperature effects on metal-to-metal
charge transfer in cyano-bridged Co(III)-Fe(II) complexes
;
_publ_requested_category         FM

data_1702bm22
_database_code_depnum_ccdc_archive 'CCDC 263590'

_audit_creation_date             2003-11-12T11:37:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C17 H37 Co2 N11 O5'
_chemical_formula_structural     'C17 H37 CO2 N11 O5'
_chemical_formula_sum            'C17 H37 Co2 N11 O5'
_chemical_formula_weight         593.44
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   9.9425(6)
_cell_length_b                   13.294(2)
_cell_length_c                   20.143(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.66(1)
_cell_angle_gamma                90
_cell_volume                     2662.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      11.009
_cell_measurement_theta_max      13.865
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_factor_muR        0.129
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was 2
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_absorpt_correction_T_min  0.7712
_exptl_absorpt_correction_T_max  0.8763
_exptl_absorpt_correction_T_ave  0.8433

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_orient_matrix_type       
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_ub_11      -0.73293E-1
_diffrn_orient_matrix_ub_12      -0.50859E-1
_diffrn_orient_matrix_ub_13      -0.5624E-2
_diffrn_orient_matrix_ub_21      0.1365E-2
_diffrn_orient_matrix_ub_22      0.10415E-1
_diffrn_orient_matrix_ub_23      -0.49152E-1
_diffrn_orient_matrix_ub_31      0.06891
_diffrn_orient_matrix_ub_32      -0.54375E-1
_diffrn_orient_matrix_ub_33      -0.4146E-2
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_standards_number         3
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        3
_diffrn_standards_decay_corr_max 1.101
_diffrn_standards_decay_corr_min 0.998
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 -5 -3
0 0 -12
5 -5 -2

_diffrn_reflns_number            4962
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.1055
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             4676
_reflns_number_gt                2212
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0391P)^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_number_reflns         4676
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.079

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.4365(5) 0.2825(4) 0.2339(2) 0.0481(14) Uani 1 1 d . . .
H1B H 0.3709 0.2705 0.2683 0.058 Uiso 1 1 calc R . .
H1C H 0.5057 0.3267 0.2516 0.058 Uiso 1 1 calc R . .
C1C C 0.5004(5) 0.2319(4) 0.0181(2) 0.0299(11) Uani 1 1 d . . .
C2 C 0.4975(5) 0.1851(4) 0.2121(3) 0.0455(14) Uani 1 1 d . . .
H2B H 0.5735 0.1976 0.1834 0.055 Uiso 1 1 calc R . .
H2C H 0.5288 0.147 0.2503 0.055 Uiso 1 1 calc R . .
C2C C 0.5479(5) 0.1222(4) -0.0925(3) 0.0407(14) Uani 1 1 d . . .
C3 C 0.2975(5) 0.0680(4) 0.2180(2) 0.0442(14) Uani 1 1 d . . .
H3B H 0.3083 0.0879 0.2641 0.053 Uiso 1 1 calc R . .
H3C H 0.3191 -0.0029 0.2146 0.053 Uiso 1 1 calc R . .
C3C C 0.5241(5) 0.3271(4) -0.0993(3) 0.0374(13) Uani 1 1 d . . .
C4 C 0.1539(5) 0.0853(4) 0.1958(2) 0.0381(13) Uani 1 1 d . . .
C4C C 0.7232(5) 0.3409(4) -0.0073(2) 0.0363(13) Uani 1 1 d . . .
C5 C 0.1234(6) 0.0494(4) 0.1259(2) 0.0461(15) Uani 1 1 d . . .
H5C H 0.1462 -0.0213 0.1221 0.055 Uiso 1 1 calc R . .
H5D H 0.028 0.0568 0.1165 0.055 Uiso 1 1 calc R . .
C5C C 0.7372(6) 0.1394(4) -0.0022(3) 0.0433(15) Uani 1 1 d . . .
C6 C 0.1233(5) 0.1491(4) 0.0190(2) 0.0466(14) Uani 1 1 d . . .
H6A H 0.0553 0.1009 0.0051 0.056 Uiso 1 1 calc R . .
H6B H 0.1821 0.1619 -0.0182 0.056 Uiso 1 1 calc R . .
C6C C 0.7576(5) 0.2355(4) -0.1194(2) 0.0429(14) Uani 1 1 d . . .
C7 C 0.0580(5) 0.2453(4) 0.0410(3) 0.0475(15) Uani 1 1 d . . .
H7A H 0.0158 0.279 0.0035 0.057 Uiso 1 1 calc R . .
H7B H -0.0102 0.2314 0.0738 0.057 Uiso 1 1 calc R . .
C8 C 0.1124(5) 0.4025(4) 0.1014(3) 0.0472(15) Uani 1 1 d . . .
H8A H 0.0491 0.3842 0.1356 0.057 Uiso 1 1 calc R . .
H8B H 0.0647 0.4418 0.0681 0.057 Uiso 1 1 calc R . .
C9 C 0.2241(6) 0.4649(4) 0.1315(3) 0.0511(16) Uani 1 1 d . . .
H9A H 0.2921 0.4757 0.0981 0.061 Uiso 1 1 calc R . .
H9B H 0.1879 0.5302 0.1433 0.061 Uiso 1 1 calc R . .
C10 C 0.2901(5) 0.4200(4) 0.1918(3) 0.0454(15) Uani 1 1 d . . .
H10A H 0.3482 0.4698 0.2124 0.055 Uiso 1 1 calc R . .
H10B H 0.2216 0.4018 0.2235 0.055 Uiso 1 1 calc R . .
C11 C 0.0529(6) 0.0438(5) 0.2450(3) 0.0633(18) Uani 1 1 d . . .
H11A H -0.0367 0.0587 0.2297 0.095 Uiso 1 1 calc R . .
H11B H 0.0678 0.0742 0.2876 0.095 Uiso 1 1 calc R . .
H11C H 0.0639 -0.0278 0.2486 0.095 Uiso 1 1 calc R . .
Co1 Co 0.28381(6) 0.22262(5) 0.12357(3) 0.02804(18) Uani 1 1 d . . .
Co2 Co 0.63098(6) 0.23343(5) -0.05018(3) 0.03157(19) Uani 1 1 d . . .
N1 N 0.3705(4) 0.3295(3) 0.17525(19) 0.0354(11) Uani 1 1 d . . .
H1A H 0.4389 0.3522 0.1496 0.042 Uiso 1 1 calc R . .
N1C N 0.4204(4) 0.2303(3) 0.05802(18) 0.0309(9) Uani 1 1 d . . .
N2 N 0.3915(4) 0.1282(3) 0.17557(19) 0.0353(11) Uani 1 1 d . . .
H2A H 0.4325 0.0852 0.147 0.042 Uiso 1 1 calc R . .
N2C N 0.5031(5) 0.0530(4) -0.1169(3) 0.0651(16) Uani 1 1 d . . .
N3 N 0.2024(4) 0.1090(3) 0.07668(18) 0.0344(10) Uani 1 1 d . . .
H3A H 0.2694 0.0693 0.0609 0.041 Uiso 1 1 calc R . .
N3C N 0.4604(5) 0.3843(4) -0.1276(2) 0.0579(14) Uani 1 1 d . . .
N4 N 0.1664(4) 0.3099(3) 0.0704(2) 0.0368(11) Uani 1 1 d . . .
H4A H 0.2169 0.331 0.0356 0.044 Uiso 1 1 calc R . .
N4C N 0.7763(5) 0.4047(4) 0.0195(2) 0.0582(14) Uani 1 1 d . . .
N5 N 0.1460(4) 0.1981(3) 0.18927(19) 0.0357(10) Uani 1 1 d . . .
H5A H 0.1654 0.229 0.228 0.043 Uiso 1 1 calc R . .
H5B H 0.0644 0.2181 0.1747 0.043 Uiso 1 1 calc R . .
N5C N 0.8002(5) 0.0810(4) 0.0253(3) 0.0597(14) Uani 1 1 d . . .
N6C N 0.8345(5) 0.2360(4) -0.1616(2) 0.0712(16) Uani 1 1 d . . .
O1 O 0.1841(5) 0.1113(3) 0.4361(2) 0.0922(15) Uani 1 1 d . . .
H1D H 0.2374 0.0502 0.4486 0.138 Uiso 1 1 d R . .
H1E H 0.0992 0.0844 0.4202 0.138 Uiso 1 1 d R . .
O2 O 0.2230(5) 0.4702(4) 0.3557(2) 0.1065(18) Uani 1 1 d . . .
H2D H 0.2024 0.4975 0.3989 0.16 Uiso 1 1 d R . .
H2E H 0.3094 0.5152 0.3408 0.16 Uiso 1 1 d R . .
O3 O 0.1354(4) 0.7708(4) 0.3045(2) 0.1011(17) Uani 1 1 d . . .
H3D H 0.1599 0.6957 0.3062 0.152 Uiso 1 1 d R . .
H3E H 0.203 0.7975 0.3075 0.152 Uiso 1 1 d R . .
O4 O 0.3647(4) 0.9123(3) 0.35458(19) 0.0632(11) Uani 1 1 d . . .
H4B H 0.3156 0.9145 0.4022 0.095 Uiso 1 1 d R . .
H4C H 0.4199 0.9798 0.3578 0.095 Uiso 1 1 d R . .
O5 O 0.1301(4) 0.2785(3) 0.32297(19) 0.0803(14) Uani 1 1 d . . .
H5E H 0.1035 0.2126 0.339 0.12 Uiso 1 1 d R . .
H5F H 0.0988 0.3261 0.3582 0.12 Uiso 1 1 d 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
C1 0.046(3) 0.065(4) 0.033(3) -0.003(3) -0.001(3) -0.011(3)
C1C 0.028(3) 0.034(3) 0.027(3) 0.000(3) 0.000(2) -0.001(3)
C2 0.036(3) 0.062(4) 0.039(3) 0.005(3) -0.005(3) -0.006(3)
C2C 0.038(4) 0.042(4) 0.042(3) 0.000(3) 0.010(3) 0.003(3)
C3 0.058(4) 0.042(3) 0.033(3) 0.011(2) 0.004(3) -0.005(3)
C3C 0.032(3) 0.048(4) 0.033(3) -0.006(3) 0.008(3) -0.004(3)
C4 0.044(3) 0.031(3) 0.040(3) 0.005(2) 0.010(3) -0.014(3)
C4C 0.034(3) 0.043(4) 0.031(3) 0.001(3) 0.006(3) 0.001(3)
C5 0.053(4) 0.043(3) 0.043(4) -0.003(3) 0.011(3) -0.017(3)
C5C 0.037(4) 0.049(4) 0.045(4) 0.004(3) 0.015(3) -0.002(3)
C6 0.046(4) 0.062(4) 0.032(3) -0.013(3) -0.005(3) -0.012(3)
C6C 0.043(3) 0.044(3) 0.042(3) -0.002(3) 0.015(3) -0.004(3)
C7 0.034(3) 0.061(4) 0.047(3) 0.002(3) -0.012(3) 0.001(3)
C8 0.048(4) 0.042(3) 0.052(4) -0.002(3) 0.005(3) 0.006(3)
C9 0.066(4) 0.031(3) 0.056(4) -0.008(3) 0.008(3) 0.005(3)
C10 0.056(4) 0.040(3) 0.041(4) -0.014(3) 0.014(3) -0.010(3)
C11 0.071(4) 0.069(4) 0.051(4) 0.004(3) 0.023(3) -0.025(4)
Co1 0.0272(4) 0.0317(4) 0.0254(4) -0.0032(3) 0.0067(3) -0.0028(3)
Co2 0.0300(4) 0.0355(4) 0.0295(4) -0.0007(3) 0.0100(3) -0.0002(3)
N1 0.034(3) 0.043(3) 0.030(3) -0.001(2) -0.001(2) -0.006(2)
N1C 0.028(2) 0.033(2) 0.032(2) -0.001(2) 0.0070(19) 0.002(2)
N2 0.041(3) 0.032(3) 0.033(3) 0.003(2) 0.008(2) 0.004(2)
N2C 0.067(4) 0.045(3) 0.083(4) -0.023(3) 0.020(3) -0.016(3)
N3 0.034(2) 0.037(3) 0.032(2) -0.009(2) 0.009(2) -0.005(2)
N3C 0.060(3) 0.068(4) 0.046(3) 0.001(3) -0.008(3) 0.020(3)
N4 0.037(3) 0.036(3) 0.037(3) 0.001(2) 0.004(2) 0.001(2)
N4C 0.056(3) 0.060(4) 0.058(4) -0.017(3) 0.004(3) -0.006(3)
N5 0.031(2) 0.041(3) 0.035(2) -0.0072(19) 0.008(2) -0.006(2)
N5C 0.047(3) 0.061(4) 0.072(4) 0.016(3) 0.001(3) 0.003(3)
N6C 0.071(4) 0.073(4) 0.070(4) 0.005(3) 0.043(3) 0.003(3)
O1 0.113(4) 0.073(3) 0.091(4) -0.001(3) 0.014(3) 0.015(3)
O2 0.069(3) 0.172(5) 0.078(3) -0.051(3) -0.003(3) 0.000(3)
O3 0.045(3) 0.177(5) 0.082(3) -0.012(4) 0.014(2) -0.013(3)
O4 0.069(3) 0.063(3) 0.057(3) 0.003(2) 0.011(2) 0.008(2)
O5 0.080(3) 0.105(4) 0.057(3) -0.024(3) 0.023(2) -0.005(3)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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 N1 1.482(6) . ?
C1 C2 1.499(7) . ?
C1C N1C 1.137(5) . ?
C1C Co2 1.903(5) . ?
C2 N2 1.485(6) . ?
C2C N2C 1.132(6) . ?
C2C Co2 1.892(6) . ?
C3 N2 1.504(6) . ?
C3 C4 1.509(7) . ?
C3C N3C 1.138(6) . ?
C3C Co2 1.907(6) . ?
C4 N5 1.508(6) . ?
C4 C5 1.514(6) . ?
C4 C11 1.522(6) . ?
C4C N4C 1.133(6) . ?
C4C Co2 1.900(6) . ?
C5 N3 1.498(5) . ?
C5C N5C 1.137(6) . ?
C5C Co2 1.895(6) . ?
C6 N3 1.494(6) . ?
C6 C7 1.503(7) . ?
C6C N6C 1.149(6) . ?
C6C Co2 1.890(5) . ?
C7 N4 1.495(6) . ?
C8 N4 1.484(6) . ?
C8 C9 1.508(7) . ?
C9 C10 1.497(7) . ?
C10 N1 1.485(6) . ?
Co1 N1C 1.908(4) . ?
Co1 N5 1.943(4) . ?
Co1 N2 1.948(4) . ?
Co1 N3 1.953(4) . ?
Co1 N1 1.956(4) . ?
Co1 N4 1.956(4) . ?

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 C1 C2 107.9(4) . . ?
N1C C1C Co2 178.6(4) . . ?
N2 C2 C1 107.4(4) . . ?
N2C C2C Co2 176.9(5) . . ?
N2 C3 C4 110.0(4) . . ?
N3C C3C Co2 178.7(5) . . ?
N5 C4 C3 103.0(4) . . ?
N5 C4 C5 102.9(4) . . ?
C3 C4 C5 114.0(4) . . ?
N5 C4 C11 112.6(4) . . ?
C3 C4 C11 112.4(5) . . ?
C5 C4 C11 111.3(4) . . ?
N4C C4C Co2 178.4(5) . . ?
N3 C5 C4 110.3(4) . . ?
N5C C5C Co2 178.0(6) . . ?
N3 C6 C7 107.4(4) . . ?
N6C C6C Co2 179.5(5) . . ?
N4 C7 C6 107.1(4) . . ?
N4 C8 C9 111.0(4) . . ?
C10 C9 C8 114.8(5) . . ?
N1 C10 C9 111.9(4) . . ?
N1C Co1 N5 173.41(17) . . ?
N1C Co1 N2 90.87(16) . . ?
N5 Co1 N2 85.03(17) . . ?
N1C Co1 N3 90.06(16) . . ?
N5 Co1 N3 84.73(16) . . ?
N2 Co1 N3 89.07(17) . . ?
N1C Co1 N1 90.95(17) . . ?
N5 Co1 N1 93.96(16) . . ?
N2 Co1 N1 86.89(16) . . ?
N3 Co1 N1 175.86(17) . . ?
N1C Co1 N4 90.81(16) . . ?
N5 Co1 N4 92.95(17) . . ?
N2 Co1 N4 175.98(17) . . ?
N3 Co1 N4 87.27(17) . . ?
N1 Co1 N4 96.73(17) . . ?
C6C Co2 C2C 88.3(2) . . ?
C6C Co2 C5C 90.8(2) . . ?
C2C Co2 C5C 87.3(2) . . ?
C6C Co2 C4C 90.2(2) . . ?
C2C Co2 C4C 176.9(2) . . ?
C5C Co2 C4C 90.0(2) . . ?
C6C Co2 C1C 178.7(2) . . ?
C2C Co2 C1C 91.1(2) . . ?
C5C Co2 C1C 90.3(2) . . ?
C4C Co2 C1C 90.5(2) . . ?
C6C Co2 C3C 88.8(2) . . ?
C2C Co2 C3C 92.2(2) . . ?
C5C Co2 C3C 179.4(2) . . ?
C4C Co2 C3C 90.5(2) . . ?
C1C Co2 C3C 90.1(2) . . ?
C1 N1 C10 113.4(4) . . ?
C1 N1 Co1 107.8(3) . . ?
C10 N1 Co1 118.2(3) . . ?
C1C N1C Co1 177.8(4) . . ?
C2 N2 C3 115.5(4) . . ?
C2 N2 Co1 108.7(3) . . ?
C3 N2 Co1 107.9(3) . . ?
C6 N3 C5 115.4(4) . . ?
C6 N3 Co1 108.1(3) . . ?
C5 N3 Co1 107.9(3) . . ?
C8 N4 C7 112.4(4) . . ?
C8 N4 Co1 118.5(3) . . ?
C7 N4 Co1 107.4(3) . . ?
C4 N5 Co1 100.9(3) . . ?