# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        A.Escuer
_publ_contact_author_email       albert.escuer@qi.ub.es

_publ_section_title              
;
Topologic ferrimagnetism in cobalt(II)-azido chains
;
_publ_author_name                A.Escuer

# Attachment '- cob10cf2.cif'

data_cob10c
_database_code_depnum_ccdc_archive 'CCDC 766563'
#TrackingRef '- cob10cf2.cif'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Co(3,5-lut)2(N3)2)n
_chemical_formula_moiety         'C14 H18 Co N8'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C14 H18 Co N8'
_chemical_formula_weight         357.29
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
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
_symmetry_space_group_name_Hall  '-P 2yn'

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                   13.317(4)
_cell_length_b                   7.462(3)
_cell_length_c                   16.550(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.21(3)
_cell_angle_gamma                90.00
_cell_volume                     1601.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    62
_cell_measurement_theta_min      5.2
_cell_measurement_theta_max      14.7

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   DIFABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_standards_number         3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '2 h'
_diffrn_standards_decay_%        2
_diffrn_reflns_number            3844
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.49
_reflns_number_total             2952
_reflns_number_gt                2152
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 2 with very negative F^2^
or flagged by the user for potential systematic errors. Weighted R-factors
wR and all goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0100P)^2^+0.5115P] 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    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2950
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_all         0.0965
_refine_ls_wR_factor_ref         0.0813
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.114
_refine_ls_restrained_S_ref      1.113
_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.46007(3) 0.24932(8) 0.09123(3) 0.01109(12) Uani 1 d . .
N11 N 0.5229(2) -0.0118(4) 0.1219(2) 0.0151(7) Uani 1 d . .
N12 N 0.5645(2) -0.0931(4) 0.0781(2) 0.0124(6) Uani 1 d . .
N13 N 0.3933(2) 0.1786(5) -0.0359(2) 0.0167(7) Uani 1 d . .
N21 N 0.5971(2) 0.3231(5) 0.0500(2) 0.0167(7) Uani 1 d . .
N22 N 0.6011(2) 0.4078(4) -0.0092(2) 0.0109(6) Uani 1 d . .
N23 N 0.3923(2) 0.5095(4) 0.0688(2) 0.0156(7) Uani 1 d . .
N1 N 0.5354(2) 0.3432(4) 0.2120(2) 0.0116(6) Uani 1 d . .
C1 C 0.5782(2) 0.5059(5) 0.2189(2) 0.0154(8) Uani 1 d . .
H1 H 0.5640 0.5802 0.1726 0.018 Uiso 1 calc R .
C2 C 0.6427(2) 0.5712(5) 0.2912(2) 0.0144(8) Uani 1 d . .
C3 C 0.6619(2) 0.4585(5) 0.3601(2) 0.0146(8) Uani 1 d . .
H3 H 0.7045 0.4972 0.4096 0.018 Uiso 1 calc R .
C4 C 0.6181(2) 0.2890(5) 0.3555(2) 0.0143(8) Uani 1 d . .
C5 C 0.5555(2) 0.2371(6) 0.2798(2) 0.0148(7) Uani 1 d . .
H5 H 0.5260 0.1236 0.2758 0.018 Uiso 1 calc R .
C6 C 0.6910(3) 0.7542(6) 0.2924(2) 0.0218(8) Uani 1 d . .
H6A H 0.6437 0.8336 0.2570 0.033 Uiso 1 calc R .
H6B H 0.7534 0.7455 0.2728 0.033 Uiso 1 calc R .
H6C H 0.7066 0.8002 0.3480 0.033 Uiso 1 calc R .
C7 C 0.6390(3) 0.1634(6) 0.4292(2) 0.0222(9) Uani 1 d . .
H7A H 0.5974 0.0578 0.4159 0.033 Uiso 1 calc R .
H7B H 0.6223 0.2224 0.4761 0.033 Uiso 1 calc R .
H7C H 0.7106 0.1305 0.4425 0.033 Uiso 1 calc R .
N2 N 0.3212(2) 0.1534(4) 0.1203(2) 0.0140(7) Uani 1 d . .
C8 C 0.2647(2) 0.2530(6) 0.1609(2) 0.0157(7) Uani 1 d . .
H8 H 0.2906 0.3636 0.1819 0.019 Uiso 1 calc R .
C9 C 0.1694(3) 0.1992(5) 0.1733(2) 0.0160(9) Uani 1 d . .
C10 C 0.1323(3) 0.0334(5) 0.1412(2) 0.0186(9) Uani 1 d . .
H10 H 0.0688 -0.0072 0.1482 0.022 Uiso 1 calc R .
C11 C 0.1893(3) -0.0720(6) 0.0987(2) 0.0183(8) Uani 1 d . .
C12 C 0.2836(3) -0.0058(5) 0.0905(2) 0.0159(8) Uani 1 d . .
H12 H 0.3230 -0.0756 0.0629 0.019 Uiso 1 calc R .
C13 C 0.1084(3) 0.3172(6) 0.2183(3) 0.0274(10) Uani 1 d . .
H13A H 0.1060 0.2634 0.2705 0.041 Uiso 1 calc R .
H13B H 0.0395 0.3309 0.1852 0.041 Uiso 1 calc R .
H13C H 0.1408 0.4326 0.2279 0.041 Uiso 1 calc R .
C14 C 0.1510(3) -0.2528(6) 0.0624(3) 0.0271(9) Uani 1 d . .
H14A H 0.2088 -0.3265 0.0586 0.041 Uiso 1 calc R .
H14B H 0.1075 -0.2364 0.0081 0.041 Uiso 1 calc R .
H14C H 0.1125 -0.3100 0.0976 0.041 Uiso 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 0.0114(2) 0.0110(2) 0.0107(2) -0.0005(2) 0.00236(15) -0.0004(2)
N11 0.0174(15) 0.015(2) 0.0133(15) -0.0008(14) 0.0054(12) 0.0017(13)
N12 0.0111(11) 0.0122(14) 0.0124(12) 0.0017(12) -0.0001(10) -0.0025(11)
N13 0.0163(14) 0.020(2) 0.0134(15) -0.0029(14) 0.0033(12) 0.0023(14)
N21 0.0139(14) 0.022(2) 0.015(2) 0.0017(15) 0.0045(12) -0.0003(14)
N22 0.0092(9) 0.0115(10) 0.0122(10) -0.0012(8) 0.0029(7) 0.0008(8)
N23 0.0137(14) 0.017(2) 0.016(2) 0.0014(14) 0.0027(12) 0.0025(13)
N1 0.0108(13) 0.013(2) 0.0116(15) 0.0003(13) 0.0041(11) 0.0003(13)
C1 0.012(2) 0.018(2) 0.015(2) 0.001(2) 0.0019(14) 0.003(2)
C2 0.0107(13) 0.017(2) 0.0166(14) -0.0022(13) 0.0043(11) 0.0010(12)
C3 0.0127(13) 0.016(2) 0.0139(14) -0.0026(13) 0.0010(11) 0.0011(12)
C4 0.0134(13) 0.015(2) 0.0146(14) -0.0005(12) 0.0039(11) 0.0033(12)
C5 0.0130(14) 0.014(2) 0.018(2) 0.003(2) 0.0061(13) 0.000(2)
C6 0.019(2) 0.019(2) 0.024(2) -0.002(2) -0.0014(14) -0.004(2)
C7 0.024(2) 0.022(2) 0.019(2) 0.005(2) 0.001(2) -0.001(2)
N2 0.0155(14) 0.013(2) 0.0134(15) 0.0011(14) 0.0025(12) 0.0016(13)
C8 0.017(2) 0.015(2) 0.015(2) -0.003(2) 0.0030(13) 0.000(2)
C9 0.012(2) 0.019(2) 0.017(2) 0.001(2) 0.0037(14) 0.0024(14)
C10 0.017(2) 0.021(2) 0.019(2) 0.000(2) 0.0060(15) -0.003(2)
C11 0.019(2) 0.018(2) 0.019(2) -0.001(2) 0.0043(15) 0.001(2)
C12 0.015(2) 0.017(2) 0.016(2) -0.002(2) 0.0050(14) 0.001(2)
C13 0.019(2) 0.030(2) 0.036(2) -0.012(2) 0.012(2) -0.002(2)
C14 0.023(2) 0.020(2) 0.041(2) -0.008(2) 0.012(2) -0.006(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
Co1 N11 2.136(3) . yes
Co1 N23 2.138(3) . yes
Co1 N2 2.139(3) . yes
Co1 N1 2.140(3) . yes
Co1 N13 2.154(3) . yes
Co1 N21 2.161(3) . yes
N11 N12 1.177(4) . yes
N12 N13 1.179(4) 3_655 yes
N13 N12 1.179(4) 3_655 ?
N21 N22 1.177(4) . yes
N22 N23 1.184(4) 3_665 yes
N23 N22 1.184(4) 3_665 ?
N1 C1 1.335(5) . ?
N1 C5 1.349(5) . ?
C1 C2 1.392(5) . ?
C1 H1 0.93 . ?
C2 C3 1.392(5) . ?
C2 C6 1.508(6) . ?
C3 C4 1.388(5) . ?
C3 H3 0.93 . ?
C4 C5 1.392(5) . ?
C4 C7 1.513(5) . ?
C5 H5 0.93 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
N2 C12 1.338(5) . ?
N2 C8 1.342(5) . ?
C8 C9 1.390(5) . ?
C8 H8 0.93 . ?
C9 C10 1.392(5) . ?
C9 C13 1.505(5) . ?
C10 C11 1.391(5) . ?
C10 H10 0.93 . ?
C11 C12 1.384(5) . ?
C11 C14 1.517(6) . ?
C12 H12 0.93 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?

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
N11 Co1 N23 175.57(12) . . yes
N11 Co1 N2 87.32(12) . . yes
N23 Co1 N2 89.45(12) . . yes
N11 Co1 N1 90.11(12) . . yes
N23 Co1 N1 87.36(12) . . yes
N2 Co1 N1 98.28(11) . . yes
N11 Co1 N13 93.49(12) . . yes
N23 Co1 N13 89.38(12) . . yes
N2 Co1 N13 87.28(12) . . yes
N1 Co1 N13 173.51(12) . . yes
N11 Co1 N21 89.67(12) . . yes
N23 Co1 N21 93.86(12) . . yes
N2 Co1 N21 173.18(12) . . yes
N1 Co1 N21 87.84(11) . . yes
N13 Co1 N21 86.78(12) . . yes
N12 N11 Co1 122.5(3) . . yes
N11 N12 N13 178.0(4) . 3_655 yes
N12 N13 Co1 124.3(2) 3_655 . yes
N22 N21 Co1 127.0(2) . . yes
N21 N22 N23 178.1(3) . 3_665 yes
N22 N23 Co1 120.6(2) 3_665 . yes
C1 N1 C5 117.6(3) . . ?
C1 N1 Co1 118.5(2) . . ?
C5 N1 Co1 123.1(3) . . ?
N1 C1 C2 124.0(4) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 117.0(4) . . ?
C1 C2 C6 120.4(3) . . ?
C3 C2 C6 122.6(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 117.4(3) . . ?
C3 C4 C7 121.5(3) . . ?
C5 C4 C7 121.1(3) . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 N2 C8 118.1(3) . . ?
C12 N2 Co1 118.9(2) . . ?
C8 N2 Co1 122.7(3) . . ?
N2 C8 C9 123.3(4) . . ?
N2 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C10 117.2(4) . . ?
C8 C9 C13 121.2(4) . . ?
C10 C9 C13 121.6(3) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 117.3(4) . . ?
C12 C11 C14 120.6(3) . . ?
C10 C11 C14 122.0(3) . . ?
N2 C12 C11 123.5(4) . . ?
N2 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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 N11 N12 130.3(3) . . . . ?
N1 Co1 N11 N12 -131.4(3) . . . . ?
N13 Co1 N11 N12 43.2(3) . . . . ?
N21 Co1 N11 N12 -43.6(3) . . . . ?
N11 Co1 N13 N12 -43.1(3) . . . 3_655 ?
N23 Co1 N13 N12 140.2(3) . . . 3_655 ?
N2 Co1 N13 N12 -130.3(3) . . . 3_655 ?
N21 Co1 N13 N12 46.3(3) . . . 3_655 ?
N11 Co1 N21 N22 138.9(3) . . . . ?
N23 Co1 N21 N22 -43.8(3) . . . . ?
N1 Co1 N21 N22 -131.0(3) . . . . ?
N13 Co1 N21 N22 45.4(3) . . . . ?
N2 Co1 N23 N22 -134.2(3) . . . 3_665 ?
N1 Co1 N23 N22 127.5(3) . . . 3_665 ?
N13 Co1 N23 N22 -46.9(3) . . . 3_665 ?
N21 Co1 N23 N22 39.9(3) . . . 3_665 ?
N11 Co1 N1 C1 139.9(3) . . . . ?
N23 Co1 N1 C1 -43.7(3) . . . . ?
N2 Co1 N1 C1 -132.8(2) . . . . ?
N21 Co1 N1 C1 50.2(3) . . . . ?
N11 Co1 N1 C5 -29.8(3) . . . . ?
N23 Co1 N1 C5 146.6(3) . . . . ?
N2 Co1 N1 C5 57.5(3) . . . . ?
N21 Co1 N1 C5 -119.5(3) . . . . ?
C5 N1 C1 C2 0.7(5) . . . . ?
Co1 N1 C1 C2 -169.6(3) . . . . ?
N1 C1 C2 C3 -0.7(5) . . . . ?
N1 C1 C2 C6 177.6(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C6 C2 C3 C4 -178.2(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C2 C3 C4 C7 179.2(3) . . . . ?
C1 N1 C5 C4 -0.1(5) . . . . ?
Co1 N1 C5 C4 169.7(3) . . . . ?
C3 C4 C5 N1 -0.4(5) . . . . ?
C7 C4 C5 N1 -179.2(3) . . . . ?
N11 Co1 N2 C12 -46.1(3) . . . . ?
N23 Co1 N2 C12 136.9(3) . . . . ?
N1 Co1 N2 C12 -135.8(3) . . . . ?
N13 Co1 N2 C12 47.5(3) . . . . ?
N11 Co1 N2 C8 140.2(3) . . . . ?
N23 Co1 N2 C8 -36.8(3) . . . . ?
N1 Co1 N2 C8 50.5(3) . . . . ?
N13 Co1 N2 C8 -126.2(3) . . . . ?
C12 N2 C8 C9 -0.1(5) . . . . ?
Co1 N2 C8 C9 173.6(3) . . . . ?
N2 C8 C9 C10 -0.2(5) . . . . ?
N2 C8 C9 C13 -179.2(3) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C13 C9 C10 C11 179.0(4) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C9 C10 C11 C14 -179.7(4) . . . . ?
C8 N2 C12 C11 0.7(5) . . . . ?
Co1 N2 C12 C11 -173.3(3) . . . . ?
C10 C11 C12 N2 -0.9(6) . . . . ?
C14 C11 C12 N2 179.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.99
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.079


# Attachment '- GCO7A1F4.CIF'

data_gco7a1
_database_code_depnum_ccdc_archive 'CCDC 766564'
#TrackingRef '- GCO7A1F4.CIF'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Co1.5(4-Etpy)5(N3)2)n((PF6))n
_chemical_formula_moiety         'C70 H90 Co3 N22, 2(F6 P)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C70 H90 Co3 F12 N22 P2'
_chemical_formula_weight         1706.37
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   14.129(5)
_cell_length_b                   19.071(6)
_cell_length_c                   14.514(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.25(2)
_cell_angle_gamma                90.00
_cell_volume                     3848(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    37
_cell_measurement_theta_min      5.7
_cell_measurement_theta_max      15.2

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1766
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      99(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_standards_number         3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '50 min'
_diffrn_standards_decay_%        3
_diffrn_reflns_number            9330
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         26.50
_reflns_number_total             7921
_reflns_number_gt                6445
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 6 with very negative F^2^
or flagged by the user for potential systematic errors. Weighted R-factors
wR and all goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0279P)^2^+2.8695P] 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    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7915
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_all         0.1086
_refine_ls_wR_factor_ref         0.0970
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_ref      1.056
_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.45125(2) 0.01123(2) 0.59417(2) 0.01157(9) Uani 1 d . .
Co2 Co 0.5000 0.0000 1.0000 0.01395(12) Uani 1 d S .
P1 P -0.09719(5) 0.06552(4) 0.23702(5) 0.0178(2) Uani 1 d . .
F1 F -0.08319(13) 0.13773(9) 0.29455(13) 0.0284(4) Uani 1 d . .
F2 F -0.21193(12) 0.07114(10) 0.22984(13) 0.0311(4) Uani 1 d . .
F3 F -0.08978(13) 0.02271(9) 0.33282(12) 0.0279(4) Uani 1 d . .
F4 F -0.11082(14) -0.00678(9) 0.17912(13) 0.0342(5) Uani 1 d . .
F5 F 0.01697(12) 0.05961(9) 0.24310(13) 0.0286(4) Uani 1 d . .
F6 F -0.10570(12) 0.10852(9) 0.14080(12) 0.0270(4) Uani 1 d . .
N11 N 0.4760(2) 0.06762(11) 0.4743(2) 0.0150(5) Uani 1 d . .
N12 N 0.4725(2) 0.12811(12) 0.4499(2) 0.0186(5) Uani 1 d . .
N13 N 0.4701(3) 0.18553(14) 0.4263(2) 0.0434(8) Uani 1 d . .
N21 N 0.4352(2) -0.05544(11) 0.7109(2) 0.0146(5) Uani 1 d . .
N22 N 0.43321(15) -0.03350(11) 0.7863(2) 0.0131(5) Uani 1 d . .
N23 N 0.4297(2) -0.01092(12) 0.8611(2) 0.0184(5) Uani 1 d . .
N1 N 0.3717(2) 0.09369(11) 0.6483(2) 0.0137(5) Uani 1 d . .
C1 C 0.2950(2) 0.07733(14) 0.6877(2) 0.0152(5) Uani 1 d . .
H1 H 0.2755 0.03073 0.6870 0.018 Uiso 1 calc R .
C2 C 0.2440(2) 0.12657(14) 0.7290(2) 0.0167(6) Uani 1 d . .
H2 H 0.1914 0.11259 0.7549 0.020 Uiso 1 calc R .
C3 C 0.2709(2) 0.19707(14) 0.7321(2) 0.0158(6) Uani 1 d . .
C4 C 0.3490(2) 0.21390(14) 0.6891(2) 0.0156(5) Uani 1 d . .
H4 H 0.3691 0.26025 0.6877 0.019 Uiso 1 calc R .
C5 C 0.3963(2) 0.16214(14) 0.6489(2) 0.0158(6) Uani 1 d . .
H5 H 0.4478 0.17503 0.6206 0.019 Uiso 1 calc R .
C6 C 0.2186(2) 0.25174(15) 0.7787(2) 0.0207(6) Uani 1 d . .
H6A H 0.2487 0.29693 0.7734 0.027 Uiso 1 calc R .
H6B H 0.2254 0.24063 0.8448 0.027 Uiso 1 calc R .
C7 C 0.1125(2) 0.2574(2) 0.7375(3) 0.0391(9) Uani 1 d . .
H7A H 0.0833 0.2922 0.7712 0.051 Uiso 1 calc R .
H7B H 0.0820 0.2129 0.7425 0.051 Uiso 1 calc R .
H7C H 0.1050 0.2706 0.6728 0.051 Uiso 1 calc R .
C8 C 0.2895(2) -0.09731(14) 0.5449(2) 0.0147(5) Uani 1 d . .
H8 H 0.3316 -0.12441 0.5870 0.018 Uiso 1 calc R .
N2 N 0.3159(2) -0.03139(11) 0.52674(15) 0.0131(4) Uani 1 d . .
C9 C 0.2024(2) -0.12627(14) 0.5037(2) 0.0170(6) Uani 1 d . .
H9 H 0.1869 -0.17181 0.5185 0.020 Uiso 1 calc R .
C10 C 0.1383(2) -0.08729(14) 0.4404(2) 0.0158(6) Uani 1 d . .
C11 C 0.1655(2) -0.01943(14) 0.4210(2) 0.0177(6) Uani 1 d . .
H11 H 0.1249 0.00850 0.3787 0.021 Uiso 1 calc R .
C12 C 0.2535(2) 0.00590(14) 0.4653(2) 0.0157(5) Uani 1 d . .
H12 H 0.2704 0.05139 0.4518 0.019 Uiso 1 calc R .
C13 C 0.0424(2) -0.1178(2) 0.3954(2) 0.0219(6) Uani 1 d . .
H13A H 0.0520 -0.1648 0.3733 0.026 Uiso 1 calc R .
H13B H 0.0150 -0.0895 0.3418 0.026 Uiso 1 calc R .
C14 C -0.0273(2) -0.1205(2) 0.4641(2) 0.0338(8) Uani 1 d . .
H14A H -0.0858 -0.1430 0.4350 0.044 Uiso 1 calc R .
H14B H -0.0412 -0.0736 0.4820 0.044 Uiso 1 calc R .
H14C H 0.0011 -0.1465 0.5187 0.044 Uiso 1 calc R .
N3 N 0.5915(2) 0.03888(12) 0.6774(2) 0.0154(5) Uani 1 d . .
C15 C 0.6356(2) 0.10179(15) 0.6772(2) 0.0212(6) Uani 1 d . .
H15 H 0.6055 0.13658 0.6376 0.025 Uiso 1 calc R .
C16 C 0.7228(2) 0.1170(2) 0.7326(2) 0.0238(6) Uani 1 d . .
H16 H 0.7495 0.1614 0.7297 0.029 Uiso 1 calc R .
C17 C 0.7716(2) 0.0669(2) 0.7928(2) 0.0222(6) Uani 1 d . .
C18 C 0.7270(2) 0.0017(2) 0.7915(2) 0.0217(6) Uani 1 d . .
H18 H 0.7563 -0.0343 0.8295 0.026 Uiso 1 calc R .
C19 C 0.6396(2) -0.00963(15) 0.7343(2) 0.0193(6) Uani 1 d . .
H19 H 0.6121 -0.05388 0.7351 0.023 Uiso 1 calc R .
C20 C 0.8681(2) 0.0824(2) 0.8528(3) 0.0359(8) Uani 1 d . .
H20A H 0.9153 0.0845 0.8118 0.043 Uiso 1 calc R .
H20B H 0.8646 0.1289 0.8792 0.043 Uiso 1 calc R .
C21 C 0.9056(3) 0.0337(3) 0.9311(3) 0.0276(13) Uani 1 d . .
H21A H 0.9666 0.0505 0.9636 0.036 Uiso 1 calc R .
H21B H 0.9135 -0.0122 0.9065 0.036 Uiso 1 calc R .
H21C H 0.8609 0.0315 0.9737 0.036 Uiso 1 calc R .
N4 N 0.5744(2) 0.09438(12) 0.9638(2) 0.0181(5) Uani 1 d . .
C22 C 0.5299(2) 0.1384(2) 0.8982(2) 0.0208(6) Uani 1 d . .
H22 H 0.4713 0.1245 0.8630 0.025 Uiso 1 calc R .
C23 C 0.5663(2) 0.2034(2) 0.8799(2) 0.0270(7) Uani 1 d . .
H23 H 0.5318 0.2324 0.8343 0.032 Uiso 1 calc R .
C24 C 0.6551(2) 0.2252(2) 0.9301(2) 0.0286(7) Uani 1 d . .
C25 C 0.7023(2) 0.1785(2) 0.9968(2) 0.0290(7) Uani 1 d . .
H25 H 0.7624 0.1899 1.0311 0.035 Uiso 1 calc R .
C26 C 0.6601(2) 0.1154(2) 1.0119(2) 0.0239(7) Uani 1 d . .
H26 H 0.6925 0.0857 1.0578 0.029 Uiso 1 calc R .
C27 C 0.6985(3) 0.2956(2) 0.9134(3) 0.0492(11) Uani 1 d . .
H27A H 0.6486 0.3309 0.9099 0.059 Uiso 1 calc R .
H27B H 0.7473 0.3065 0.9673 0.059 Uiso 1 calc R .
C28 C 0.7423(11) 0.3015(5) 0.8289(7) 0.050(3) Uani 0.57(2) d P 1
H28A H 0.7967 0.2706 0.8343 0.065 Uiso 0.57(2) calc PR 1
H28B H 0.7631 0.3490 0.8226 0.065 Uiso 0.57(2) calc PR 1
H28C H 0.6959 0.2889 0.7748 0.065 Uiso 0.57(2) calc PR 1
C48 C 0.6857(13) 0.3206(5) 0.8250(7) 0.038(4) Uani 0.43(2) d P 2
H48A H 0.7298 0.3584 0.8217 0.049 Uiso 0.43(2) calc PR 2
H48B H 0.6209 0.3373 0.8072 0.049 Uiso 0.43(2) calc PR 2
H48C H 0.6971 0.2838 0.7831 0.049 Uiso 0.43(2) calc PR 2
N5 N 0.3841(2) 0.07258(12) 1.0188(2) 0.0160(5) Uani 1 d . .
C29 C 0.4008(2) 0.12478(14) 1.0809(2) 0.0166(6) Uani 1 d . .
H29 H 0.4621 0.12913 1.1165 0.020 Uiso 1 calc R .
C30 C 0.3311(2) 0.17278(14) 1.0949(2) 0.0183(6) Uani 1 d . .
H30 H 0.3460 0.20808 1.1393 0.022 Uiso 1 calc R .
C31 C 0.2389(2) 0.16810(14) 1.0425(2) 0.0183(6) Uani 1 d . .
C32 C 0.2218(2) 0.11403(15) 0.9773(2) 0.0195(6) Uani 1 d . .
H32 H 0.1612 0.10867 0.9405 0.023 Uiso 1 calc R .
C33 C 0.2955(2) 0.06818(15) 0.9674(2) 0.0187(6) Uani 1 d . .
H33 H 0.2829 0.03268 0.9230 0.022 Uiso 1 calc R .
C34 C 0.1599(2) 0.21870(15) 1.0553(2) 0.0225(6) Uani 1 d . .
H34A H 0.1851 0.25204 1.1040 0.029 Uiso 1 calc R .
H34B H 0.1402 0.24473 0.9977 0.029 Uiso 1 calc R .
C35 C 0.0729(3) 0.1830(2) 1.0812(3) 0.0410(9) Uani 1 d . .
H35A H 0.0268 0.2178 1.0915 0.053 Uiso 1 calc R .
H35B H 0.0921 0.1562 1.1374 0.053 Uiso 1 calc R .
H35C H 0.0447 0.1525 1.0313 0.053 Uiso 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 0.0140(2) 0.0095(2) 0.0119(2) -0.00050(14) 0.00440(14) -0.00092(13)
Co2 0.0133(2) 0.0170(3) 0.0114(2) -0.0019(2) 0.0020(2) 0.0019(2)
P1 0.0165(3) 0.0149(3) 0.0213(4) 0.0031(3) 0.0014(3) -0.0008(3)
F1 0.0328(10) 0.0167(8) 0.0335(10) -0.0018(8) 0.0000(8) 0.0011(7)
F2 0.0156(8) 0.0373(11) 0.0401(11) 0.0097(9) 0.0041(8) -0.0012(8)
F3 0.0350(10) 0.0222(9) 0.0268(9) 0.0089(8) 0.0066(8) 0.0024(8)
F4 0.0452(12) 0.0217(9) 0.0360(11) -0.0087(8) 0.0077(9) -0.0076(8)
F5 0.0161(8) 0.0310(10) 0.0384(11) 0.0061(9) 0.0036(8) 0.0039(7)
F6 0.0246(9) 0.0309(10) 0.0252(9) 0.0121(8) 0.0033(7) -0.0010(8)
N11 0.0195(11) 0.0114(11) 0.0149(11) 0.0008(9) 0.0056(9) 0.0005(9)
N12 0.0220(12) 0.0161(12) 0.0194(12) -0.0010(10) 0.0085(10) 0.0007(10)
N13 0.071(2) 0.0179(14) 0.050(2) 0.0102(14) 0.034(2) 0.0095(14)
N21 0.0177(11) 0.0129(11) 0.0144(11) -0.0013(9) 0.0062(9) 0.0002(9)
N22 0.0098(10) 0.0140(11) 0.0150(12) 0.0025(9) 0.0006(9) 0.0009(9)
N23 0.0199(12) 0.0224(12) 0.0129(11) -0.0039(10) 0.0027(9) 0.0029(10)
N1 0.0148(11) 0.0130(11) 0.0139(11) -0.0013(9) 0.0040(9) -0.0008(9)
C1 0.0179(13) 0.0115(12) 0.0166(13) 0.0004(11) 0.0039(11) -0.0018(10)
C2 0.0148(13) 0.0174(13) 0.0190(14) -0.0013(11) 0.0064(11) 0.0014(11)
C3 0.0174(13) 0.0135(13) 0.0159(13) -0.0025(11) 0.0014(11) 0.0007(10)
C4 0.0188(13) 0.0114(12) 0.0161(13) 0.0006(11) 0.0013(11) 0.0005(10)
C5 0.0160(13) 0.0143(13) 0.0180(13) 0.0015(11) 0.0056(11) -0.0020(10)
C6 0.0201(14) 0.0174(14) 0.026(2) -0.0052(12) 0.0064(12) 0.0002(11)
C7 0.026(2) 0.039(2) 0.050(2) -0.023(2) 0.000(2) 0.0112(15)
C8 0.0158(13) 0.0142(13) 0.0143(13) 0.0015(10) 0.0027(11) 0.0030(10)
N2 0.0148(11) 0.0116(10) 0.0138(11) -0.0020(9) 0.0048(9) 0.0007(9)
C9 0.0165(13) 0.0137(13) 0.0212(14) 0.0001(11) 0.0042(11) -0.0043(11)
C10 0.0140(13) 0.0176(13) 0.0162(13) -0.0056(11) 0.0036(11) 0.0001(11)
C11 0.0189(14) 0.0169(13) 0.0166(14) 0.0005(11) 0.0009(11) 0.0060(11)
C12 0.0203(13) 0.0114(12) 0.0158(13) -0.0004(11) 0.0044(11) 0.0008(10)
C13 0.0182(14) 0.0190(14) 0.026(2) -0.0039(12) -0.0039(12) 0.0001(11)
C14 0.019(2) 0.048(2) 0.032(2) 0.002(2) -0.0006(14) -0.0083(15)
N3 0.0180(11) 0.0142(11) 0.0151(11) -0.0012(9) 0.0059(9) -0.0010(9)
C15 0.0206(14) 0.0175(14) 0.026(2) -0.0029(12) 0.0057(12) 0.0005(11)
C16 0.0215(15) 0.0175(14) 0.033(2) -0.0058(13) 0.0068(13) -0.0038(12)
C17 0.0200(15) 0.027(2) 0.0210(15) -0.0075(13) 0.0077(12) -0.0002(12)
C18 0.0196(14) 0.028(2) 0.0178(14) 0.0044(12) 0.0040(11) 0.0014(12)
C19 0.0190(14) 0.0202(14) 0.0199(14) 0.0010(12) 0.0071(11) -0.0031(11)
C20 0.020(2) 0.049(2) 0.038(2) -0.015(2) 0.0011(14) -0.0005(15)
C21 0.020(2) 0.033(3) 0.027(3) -0.007(2) -0.004(2) -0.004(2)
N4 0.0157(11) 0.0220(12) 0.0175(12) -0.0054(10) 0.0054(10) 0.0001(9)
C22 0.0181(14) 0.026(2) 0.0178(14) -0.0001(12) 0.0024(12) -0.0015(12)
C23 0.034(2) 0.028(2) 0.0192(15) 0.0015(13) 0.0052(13) -0.0061(14)
C24 0.037(2) 0.033(2) 0.020(2) -0.0083(14) 0.0139(14) -0.0146(14)
C25 0.024(2) 0.037(2) 0.027(2) -0.0085(14) 0.0054(13) -0.0111(14)
C26 0.0167(14) 0.030(2) 0.023(2) -0.0061(13) 0.0004(12) -0.0010(12)
C27 0.074(3) 0.046(2) 0.033(2) -0.014(2) 0.023(2) -0.038(2)
C28 0.065(8) 0.030(4) 0.066(6) -0.014(4) 0.041(6) -0.026(4)
C48 0.059(8) 0.024(5) 0.027(5) 0.005(4) 0.000(5) -0.014(5)
N5 0.0165(11) 0.0175(11) 0.0147(11) -0.0001(9) 0.0049(9) 0.0017(9)
C29 0.0169(13) 0.0176(13) 0.0149(13) 0.0014(11) 0.0017(11) -0.0020(11)
C30 0.0240(15) 0.0135(13) 0.0186(14) -0.0043(11) 0.0072(12) -0.0013(11)
C31 0.0198(14) 0.0149(13) 0.0233(15) 0.0023(11) 0.0120(12) 0.0014(11)
C32 0.0163(13) 0.0227(14) 0.0196(14) -0.0001(12) 0.0033(11) 0.0017(11)
C33 0.0164(13) 0.0224(14) 0.0175(14) -0.0039(12) 0.0037(11) 0.0022(11)
C34 0.0219(15) 0.0167(14) 0.031(2) -0.0006(12) 0.0114(13) 0.0037(11)
C35 0.036(2) 0.023(2) 0.074(3) 0.001(2) 0.035(2) 0.0052(14)

_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 N11 2.127(2) . yes
Co1 N2 2.147(2) . yes
Co1 N11 2.160(2) 3_656 yes
Co1 N1 2.161(2) . yes
Co1 N21 2.162(2) . yes
Co1 N3 2.194(2) . yes
Co2 N23 2.094(2) . yes
Co2 N23 2.094(2) 3_657 ?
Co2 N4 2.194(2) . yes
Co2 N4 2.194(2) 3_657 ?
Co2 N5 2.198(2) . yes
Co2 N5 2.198(2) 3_657 ?
P1 F3 1.600(2) . ?
P1 F5 1.604(2) . ?
P1 F1 1.604(2) . ?
P1 F6 1.605(2) . ?
P1 F4 1.608(2) . ?
P1 F2 1.609(2) . ?
N11 N12 1.205(3) . yes
N11 Co1 2.160(2) 3_656 yes
N12 N13 1.146(3) . yes
N21 N22 1.177(3) . yes
N22 N23 1.176(3) . yes
N1 C1 1.348(3) . ?
N1 C5 1.351(3) . ?
C1 C2 1.384(4) . ?
C1 H1 0.93 . ?
C2 C3 1.396(4) . ?
C2 H2 0.93 . ?
C3 C4 1.397(4) . ?
C3 C6 1.506(4) . ?
C4 C5 1.379(4) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C7 1.516(4) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 N2 1.351(3) . ?
C8 C9 1.384(4) . ?
C8 H8 0.93 . ?
N2 C12 1.341(3) . ?
C9 C10 1.386(4) . ?
C9 H9 0.93 . ?
C10 C11 1.393(4) . ?
C10 C13 1.512(4) . ?
C11 C12 1.381(4) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 C14 1.522(4) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
N3 C19 1.342(4) . ?
N3 C15 1.352(4) . ?
C15 C16 1.377(4) . ?
C15 H15 0.93 . ?
C16 C17 1.392(4) . ?
C16 H16 0.93 . ?
C17 C18 1.394(4) . ?
C17 C20 1.510(4) . ?
C18 C19 1.376(4) . ?
C18 H18 0.93 . ?
C19 H19 0.93 . ?
C20 C21 1.490(6) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
N4 C22 1.338(4) . ?
N4 C26 1.347(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.93 . ?
C23 C24 1.397(4) . ?
C23 H23 0.93 . ?
C24 C25 1.395(5) . ?
C24 C27 1.513(4) . ?
C25 C26 1.378(4) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C27 C28 1.473(8) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
N5 C29 1.335(3) . ?
N5 C33 1.341(4) . ?
C29 C30 1.386(4) . ?
C29 H29 0.93 . ?
C30 C31 1.389(4) . ?
C30 H30 0.93 . ?
C31 C32 1.391(4) . ?
C31 C34 1.512(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.93 . ?
C33 H33 0.93 . ?
C34 C35 1.509(4) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?

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
N11 Co1 N2 94.67(9) . . yes
N11 Co1 N11 79.32(9) . 3_656 yes
N2 Co1 N11 89.12(9) . 3_656 yes
N11 Co1 N1 95.84(9) . . yes
N2 Co1 N1 87.85(8) . . yes
N11 Co1 N1 174.08(8) 3_656 . yes
N11 Co1 N21 173.64(8) . . yes
N2 Co1 N21 85.72(9) . . yes
N11 Co1 N21 94.34(9) 3_656 . yes
N1 Co1 N21 90.52(9) . . yes
N11 Co1 N3 93.72(9) . . yes
N2 Co1 N3 170.43(8) . . yes
N11 Co1 N3 87.91(9) 3_656 . yes
N1 Co1 N3 95.87(8) . . yes
N21 Co1 N3 85.43(9) . . yes
N23 Co2 N23 180.0 . 3_657 ?
N23 Co2 N4 90.93(9) . . yes
N23 Co2 N4 89.07(9) 3_657 . ?
N23 Co2 N4 89.07(9) . 3_657 ?
N23 Co2 N4 90.93(9) 3_657 3_657 ?
N4 Co2 N4 180.0 . 3_657 ?
N23 Co2 N5 86.91(9) . . yes
N23 Co2 N5 93.09(9) 3_657 . ?
N4 Co2 N5 84.96(9) . . yes
N4 Co2 N5 95.04(9) 3_657 . ?
N23 Co2 N5 93.09(9) . 3_657 ?
N23 Co2 N5 86.91(9) 3_657 3_657 ?
N4 Co2 N5 95.04(9) . 3_657 ?
N4 Co2 N5 84.96(9) 3_657 3_657 ?
N5 Co2 N5 180.0 . 3_657 ?
F3 P1 F5 90.38(10) . . ?
F3 P1 F1 90.16(10) . . ?
F5 P1 F1 90.12(10) . . ?
F3 P1 F6 179.47(10) . . ?
F5 P1 F6 90.16(10) . . ?
F1 P1 F6 89.85(10) . . ?
F3 P1 F4 89.99(10) . . ?
F5 P1 F4 89.67(10) . . ?
F1 P1 F4 179.74(10) . . ?
F6 P1 F4 90.00(11) . . ?
F3 P1 F2 89.99(10) . . ?
F5 P1 F2 179.41(11) . . ?
F1 P1 F2 90.34(10) . . ?
F6 P1 F2 89.48(10) . . ?
F4 P1 F2 89.87(11) . . ?
N12 N11 Co1 136.0(2) . . yes
N12 N11 Co1 122.0(2) . 3_656 yes
Co1 N11 Co1 100.68(9) . 3_656 yes
N13 N12 N11 179.2(3) . . yes
N22 N21 Co1 122.9(2) . . yes
N23 N22 N21 178.8(3) . . yes
N22 N23 Co2 146.5(2) . . yes
C1 N1 C5 116.6(2) . . ?
C1 N1 Co1 119.7(2) . . ?
C5 N1 Co1 123.7(2) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 H1 118.46 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 116.0(2) . . ?
C2 C3 C6 121.9(3) . . ?
C4 C3 C6 122.1(2) . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 123.4(2) . . ?
N1 C5 H5 118.30 . . ?
C4 C5 H5 118.3 . . ?
C3 C6 C7 113.7(2) . . ?
C3 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C3 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 122.9(2) . . ?
N2 C8 H8 118.56 . . ?
C9 C8 H8 118.6 . . ?
C12 N2 C8 116.8(2) . . ?
C12 N2 Co1 122.0(2) . . ?
C8 N2 Co1 121.2(2) . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 117.5(2) . . ?
C9 C10 C13 120.6(2) . . ?
C11 C10 C13 121.9(2) . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N2 C12 C11 123.7(2) . . ?
N2 C12 H12 118.14 . . ?
C11 C12 H12 118.1 . . ?
C10 C13 C14 111.4(2) . . ?
C10 C13 H13A 109.35 . . ?
C14 C13 H13A 109.4 . . ?
C10 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 N3 C15 115.5(2) . . ?
C19 N3 Co1 118.8(2) . . ?
C15 N3 Co1 125.7(2) . . ?
N3 C15 C16 123.4(3) . . ?
N3 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 115.6(3) . . ?
C16 C17 C20 121.5(3) . . ?
C18 C17 C20 122.8(3) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N3 C19 C18 124.4(3) . . ?
N3 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
C21 C20 C17 118.6(3) . . ?
C21 C20 H20A 107.7 . . ?
C17 C20 H20A 107.7 . . ?
C21 C20 H20B 107.7 . . ?
C17 C20 H20B 107.7 . . ?
H20A C20 H20B 107.1 . . ?
C22 N4 C26 116.6(3) . . ?
C22 N4 Co2 120.0(2) . . ?
C26 N4 Co2 123.0(2) . . ?
N4 C22 C23 123.6(3) . . ?
N4 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 116.5(3) . . ?
C25 C24 C27 121.3(3) . . ?
C23 C24 C27 122.2(3) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
N4 C26 C25 123.5(3) . . ?
N4 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C28 C27 C24 116.4(4) . . ?
C28 C27 H27A 108.2 . . ?
C24 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C24 C27 H27B 108.2 . . ?
H27A C27 H27B 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 N5 C33 117.2(2) . . ?
C29 N5 Co2 120.5(2) . . ?
C33 N5 Co2 122.3(2) . . ?
N5 C29 C30 123.2(3) . . ?
N5 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 116.9(2) . . ?
C30 C31 C34 122.1(3) . . ?
C32 C31 C34 121.0(3) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
N5 C33 C32 123.2(3) . . ?
N5 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C35 C34 C31 113.2(2) . . ?
C35 C34 H34A 108.9 . . ?
C31 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C31 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
N1 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C1 C2 C3 C6 -178.4(3) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C6 C3 C4 C5 178.7(3) . . . . ?
C1 N1 C5 C4 1.8(4) . . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C2 C3 C6 C7 -58.9(4) . . . . ?
C4 C3 C6 C7 120.9(3) . . . . ?
C9 C8 N2 C12 -0.4(4) . . . . ?
N2 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C8 C9 C10 C13 -179.4(3) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C13 C10 C11 C12 179.1(3) . . . . ?
C8 N2 C12 C11 0.1(4) . . . . ?
Co1 N2 C12 C11 -179.5(2) . . . . ?
C10 C11 C12 N2 0.3(4) . . . . ?
C9 C10 C13 C14 74.4(3) . . . . ?
C11 C10 C13 C14 -105.0(3) . . . . ?
C19 N3 C15 C16 -1.6(4) . . . . ?
N3 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C15 C16 C17 C20 178.9(3) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C20 C17 C18 C19 -179.0(3) . . . . ?
C15 N3 C19 C18 1.5(4) . . . . ?
C17 C18 C19 N3 -0.2(4) . . . . ?
C16 C17 C20 C21 165.8(3) . . . . ?
C18 C17 C20 C21 -16.3(5) . . . . ?
C26 N4 C22 C23 -1.6(4) . . . . ?
N4 C22 C23 C24 1.4(5) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C22 C23 C24 C27 -179.9(3) . . . . ?
C23 C24 C25 C26 -1.6(5) . . . . ?
C27 C24 C25 C26 178.6(3) . . . . ?
C22 N4 C26 C25 0.1(4) . . . . ?
Co2 N4 C26 C25 -172.3(2) . . . . ?
C24 C25 C26 N4 1.5(5) . . . . ?
C25 C24 C27 C28 103.3(9) . . . . ?
C23 C24 C27 C28 -76.5(9) . . . . ?
C33 N5 C29 C30 1.0(4) . . . . ?
N5 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C29 C30 C31 C34 179.5(3) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C34 C31 C32 C33 -179.6(3) . . . . ?
C29 N5 C33 C32 -1.1(4) . . . . ?
C31 C32 C33 N5 0.7(4) . . . . ?
C30 C31 C34 C35 -121.6(3) . . . . ?
C32 C31 C34 C35 57.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.074