# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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#  This CIF contains data from an original supplementary publication 
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#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 870918'
#TrackingRef 'crystals.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H16 Co F4 N5 O6'
_chemical_formula_weight         641.38

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_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                   33.5538(5)
_cell_length_b                   33.5538(5)
_cell_length_c                   15.3505(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     14967.1(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    41964
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      25.33

_exptl_crystal_description       needlelike
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5832
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9128
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_process_details   CrysAlisPro

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      125(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_reflns_number            41964
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         28.84
_reflns_number_total             7922
_reflns_number_gt                6320
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0789P)^2^+25.4780P] 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_extinction_coef       ?
_refine_ls_number_reflns         7922
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.567797(10) 0.551644(10) 0.705045(18) 0.02885(11) Uani 1 1 d . . .
C1 C 0.53962(8) 0.55717(8) 0.81092(14) 0.0307(5) Uani 1 1 d . . .
C2 C 0.49911(8) 0.51527(8) 0.82971(14) 0.0333(5) Uani 1 1 d . . .
C3 C 0.47390(8) 0.51030(9) 0.90480(16) 0.0386(5) Uani 1 1 d . . .
C4 C 0.48757(9) 0.54628(10) 0.96153(16) 0.0399(6) Uani 1 1 d . . .
C5 C 0.52674(8) 0.58753(9) 0.94378(16) 0.0377(5) Uani 1 1 d . . .
C6 C 0.55242(8) 0.59253(8) 0.87013(16) 0.0340(5) Uani 1 1 d . . .
C7 C 0.48653(9) 0.47872(8) 0.76300(15) 0.0384(5) Uani 1 1 d . . .
C8 C 0.50500(9) 0.58423(10) 0.6510(2) 0.0486(7) Uani 1 1 d . . .
H8 H 0.5015 0.5885 0.7111 0.058 Uiso 1 1 calc R . .
C9 C 0.48050(11) 0.59440(12) 0.5904(2) 0.0625(9) Uani 1 1 d . . .
H9 H 0.4608 0.6055 0.6088 0.075 Uiso 1 1 calc R . .
C10 C 0.48531(12) 0.58807(12) 0.5031(2) 0.0686(11) Uani 1 1 d . . .
H10 H 0.4688 0.5946 0.4605 0.082 Uiso 1 1 calc R . .
C11 C 0.51423(12) 0.57228(11) 0.4785(2) 0.0609(9) Uani 1 1 d . . .
H11 H 0.5181 0.5681 0.4185 0.073 Uiso 1 1 calc R . .
C12 C 0.53802(9) 0.56224(9) 0.54136(17) 0.0450(6) Uani 1 1 d . . .
C13 C 0.56946(9) 0.54547(8) 0.52207(16) 0.0442(6) Uani 1 1 d . . .
C14 C 0.57977(13) 0.53658(11) 0.43877(18) 0.0607(9) Uani 1 1 d . . .
H14 H 0.5663 0.5420 0.3890 0.073 Uiso 1 1 calc R . .
C15 C 0.60962(13) 0.51995(12) 0.4293(2) 0.0674(10) Uani 1 1 d . . .
H15 H 0.6175 0.5146 0.3728 0.081 Uiso 1 1 calc R . .
C16 C 0.62786(12) 0.51122(12) 0.5018(2) 0.0636(9) Uani 1 1 d . . .
H16 H 0.6477 0.4988 0.4965 0.076 Uiso 1 1 calc R . .
C17 C 0.61667(10) 0.52087(10) 0.58331(18) 0.0487(7) Uani 1 1 d . . .
H17 H 0.6295 0.5152 0.6337 0.058 Uiso 1 1 calc R . .
C18 C 0.59357(10) 0.49437(9) 0.80735(18) 0.0438(6) Uani 1 1 d . . .
H18 H 0.5652 0.4687 0.7898 0.053 Uiso 1 1 calc R . .
C19 C 0.62189(11) 0.48733(11) 0.8626(2) 0.0558(8) Uani 1 1 d . . .
H19 H 0.6134 0.4571 0.8815 0.067 Uiso 1 1 calc R . .
C20 C 0.66246(11) 0.52441(12) 0.8900(2) 0.0582(8) Uani 1 1 d . . .
H20 H 0.6817 0.5203 0.9299 0.070 Uiso 1 1 calc R . .
C21 C 0.67503(10) 0.56781(10) 0.85921(18) 0.0442(6) Uani 1 1 d . . .
H21 H 0.7032 0.5938 0.8767 0.053 Uiso 1 1 calc R . .
C22 C 0.64567(8) 0.57279(8) 0.80220(14) 0.0323(5) Uani 1 1 d . . .
C23 C 0.65556(7) 0.61617(8) 0.76065(13) 0.0285(4) Uani 1 1 d . . .
C24 C 0.69611(8) 0.65728(8) 0.77044(15) 0.0343(5) Uani 1 1 d . . .
H24 H 0.7198 0.6591 0.8070 0.041 Uiso 1 1 calc R . .
C25 C 0.70200(8) 0.69593(8) 0.72652(16) 0.0358(5) Uani 1 1 d . . .
H25 H 0.7296 0.7246 0.7327 0.043 Uiso 1 1 calc R . .
C26 C 0.66683(8) 0.69180(8) 0.67346(15) 0.0339(5) Uani 1 1 d . . .
H26 H 0.6700 0.7177 0.6423 0.041 Uiso 1 1 calc R . .
C27 C 0.62695(8) 0.64945(8) 0.66630(14) 0.0314(5) Uani 1 1 d . . .
H27 H 0.6029 0.6468 0.6298 0.038 Uiso 1 1 calc R . .
F1 F 0.59098(5) 0.63418(5) 0.85929(10) 0.0446(4) Uani 1 1 d . . .
F2 F 0.53966(6) 0.62235(6) 0.99981(11) 0.0514(4) Uani 1 1 d . . .
F3 F 0.46395(6) 0.54210(7) 1.03508(11) 0.0575(5) Uani 1 1 d . . .
F4 F 0.43611(5) 0.47021(6) 0.92504(10) 0.0546(4) Uani 1 1 d . . .
N1 N 0.60483(7) 0.53634(7) 0.77750(12) 0.0338(4) Uani 1 1 d . . .
N2 N 0.62117(6) 0.61221(6) 0.70901(11) 0.0276(4) Uani 1 1 d . . .
N3 N 0.58837(7) 0.53792(7) 0.59313(13) 0.0386(5) Uani 1 1 d . . .
N4 N 0.53297(7) 0.56888(7) 0.62824(13) 0.0389(5) Uani 1 1 d . . .
O1 O 0.51744(6) 0.49048(6) 0.70237(11) 0.0395(4) Uani 1 1 d . . .
O2 O 0.45094(7) 0.44166(7) 0.76339(12) 0.0557(6) Uani 1 1 d . . .
N5 N 0.81573(17) 0.78212(17) 0.8517(3) 0.0468(11) Uani 0.50 1 d P A 1
O4 O 0.81844(19) 0.79402(17) 0.7729(3) 0.0666(12) Uani 0.50 1 d P A 1
O5 O 0.8513(2) 0.7980(3) 0.8953(4) 0.099(2) Uani 0.50 1 d P A 1
O3 O 0.78026(8) 0.75454(8) 0.88279(14) 0.0563(5) Uani 1 1 d . A 1
O6 O 0.8748(3) 0.8310(3) 0.8993(6) 0.117(3) Uani 0.50 1 d P B 2
N7 N 0.9031(2) 0.8278(3) 0.8471(6) 0.085(2) Uani 0.50 1 d P B 2
O7 O 0.9411(3) 0.8313(3) 0.8746(6) 0.096(2) Uiso 0.50 1 d P B 2
O8 O 0.8926(4) 0.8217(3) 0.7684(5) 0.126(3) Uani 0.50 1 d P B 2
O10 O 0.9392(3) 0.8202(3) 0.8438(6) 0.103(3) Uiso 0.50 1 d P B 2

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 0.02701(16) 0.02947(17) 0.02271(16) 0.00251(11) 0.00032(11) 0.00860(12)
C1 0.0266(10) 0.0355(11) 0.0262(10) 0.0027(8) -0.0023(8) 0.0125(9)
C2 0.0298(11) 0.0363(12) 0.0259(11) 0.0037(9) -0.0022(8) 0.0106(9)
C3 0.0284(11) 0.0439(13) 0.0313(12) 0.0085(10) 0.0016(9) 0.0088(10)
C4 0.0331(12) 0.0528(15) 0.0290(12) 0.0045(10) 0.0058(9) 0.0179(11)
C5 0.0351(12) 0.0461(14) 0.0308(12) -0.0039(10) -0.0017(9) 0.0195(11)
C6 0.0276(11) 0.0341(12) 0.0347(12) 0.0015(9) 0.0015(9) 0.0112(9)
C7 0.0360(12) 0.0351(12) 0.0264(11) 0.0051(9) -0.0004(9) 0.0046(10)
C8 0.0335(13) 0.0537(16) 0.0498(16) 0.0096(12) -0.0048(11) 0.0152(12)
C9 0.0465(16) 0.067(2) 0.070(2) 0.0179(16) -0.0131(15) 0.0248(15)
C10 0.0564(19) 0.062(2) 0.069(2) 0.0187(17) -0.0286(16) 0.0153(16)
C11 0.0631(19) 0.0480(16) 0.0413(15) 0.0098(12) -0.0203(14) 0.0050(15)
C12 0.0425(14) 0.0338(12) 0.0325(12) 0.0053(10) -0.0096(10) -0.0007(11)
C13 0.0470(15) 0.0308(12) 0.0279(12) 0.0022(9) 0.0001(10) -0.0006(11)
C14 0.072(2) 0.0472(16) 0.0251(13) 0.0012(11) -0.0003(13) 0.0015(15)
C15 0.070(2) 0.062(2) 0.0360(16) -0.0064(13) 0.0199(15) 0.0077(17)
C16 0.0583(19) 0.063(2) 0.0527(18) -0.0119(15) 0.0191(15) 0.0174(16)
C17 0.0461(15) 0.0503(16) 0.0371(14) -0.0020(11) 0.0105(11) 0.0147(13)
C18 0.0421(14) 0.0392(13) 0.0469(15) 0.0156(11) 0.0134(11) 0.0179(11)
C19 0.0570(18) 0.0530(17) 0.0648(19) 0.0308(15) 0.0185(15) 0.0331(15)
C20 0.0539(18) 0.075(2) 0.0578(18) 0.0309(16) 0.0100(14) 0.0418(17)
C21 0.0416(14) 0.0543(16) 0.0400(14) 0.0113(11) 0.0023(11) 0.0264(13)
C22 0.0325(11) 0.0395(12) 0.0265(11) 0.0065(9) 0.0068(8) 0.0190(10)
C23 0.0291(10) 0.0364(11) 0.0211(10) 0.0023(8) 0.0020(8) 0.0171(9)
C24 0.0279(11) 0.0410(13) 0.0312(11) 0.0000(9) -0.0031(8) 0.0150(10)
C25 0.0295(11) 0.0333(12) 0.0368(12) -0.0009(9) 0.0001(9) 0.0098(9)
C26 0.0362(12) 0.0307(11) 0.0337(12) 0.0039(9) 0.0033(9) 0.0158(10)
C27 0.0305(11) 0.0350(11) 0.0275(11) 0.0040(8) -0.0009(8) 0.0155(9)
F1 0.0357(8) 0.0340(7) 0.0485(9) -0.0072(6) 0.0080(6) 0.0058(6)
F2 0.0481(9) 0.0529(9) 0.0435(9) -0.0146(7) 0.0041(7) 0.0179(8)
F3 0.0509(10) 0.0730(12) 0.0369(8) 0.0027(8) 0.0160(7) 0.0221(9)
F4 0.0398(8) 0.0534(10) 0.0400(9) 0.0073(7) 0.0097(6) 0.0004(7)
N1 0.0355(10) 0.0362(10) 0.0288(9) 0.0075(8) 0.0072(8) 0.0173(9)
N2 0.0256(9) 0.0306(9) 0.0232(8) 0.0020(7) 0.0016(7) 0.0115(7)
N3 0.0379(11) 0.0343(10) 0.0268(10) -0.0002(8) 0.0041(8) 0.0055(9)
N4 0.0303(10) 0.0405(11) 0.0332(10) 0.0088(8) -0.0039(8) 0.0083(9)
O1 0.0378(9) 0.0332(9) 0.0304(8) -0.0018(7) 0.0032(7) 0.0049(7)
O2 0.0471(11) 0.0421(10) 0.0370(10) 0.0011(8) -0.0014(8) -0.0082(9)
N5 0.044(3) 0.054(3) 0.038(2) -0.002(2) -0.0004(19) 0.021(2)
O4 0.084(3) 0.066(3) 0.042(2) 0.000(2) 0.003(2) 0.031(3)
O5 0.051(3) 0.145(7) 0.067(4) 0.004(4) -0.004(3) 0.024(4)
O3 0.0502(12) 0.0612(13) 0.0533(12) 0.0004(10) 0.0049(9) 0.0246(11)
O6 0.086(5) 0.119(6) 0.135(7) 0.000(5) 0.038(5) 0.044(5)
N7 0.054(4) 0.077(5) 0.116(6) 0.004(4) 0.005(4) 0.028(3)
O8 0.198(9) 0.121(6) 0.091(5) -0.036(4) -0.045(5) 0.104(6)

_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 O1 1.8976(17) . ?
Co1 N1 1.919(2) . ?
Co1 N2 1.9239(18) . ?
Co1 C1 1.935(2) . ?
Co1 N4 1.941(2) . ?
Co1 N3 1.989(2) . ?
C1 C6 1.381(3) . ?
C1 C2 1.413(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.488(3) . ?
C3 F4 1.345(3) . ?
C3 C4 1.368(4) . ?
C4 F3 1.346(3) . ?
C4 C5 1.378(4) . ?
C5 F2 1.336(3) . ?
C5 C6 1.380(3) . ?
C6 F1 1.359(3) . ?
C7 O2 1.220(3) . ?
C7 O1 1.299(3) . ?
C8 N4 1.324(4) . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(4) . ?
C11 H11 0.9500 . ?
C12 N4 1.376(3) . ?
C12 C13 1.453(5) . ?
C13 N3 1.348(4) . ?
C13 C14 1.395(4) . ?
C14 C15 1.376(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 N3 1.339(4) . ?
C17 H17 0.9500 . ?
C18 N1 1.343(3) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 N1 1.357(3) . ?
C22 C23 1.467(3) . ?
C23 N2 1.351(3) . ?
C23 C24 1.378(3) . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 N2 1.337(3) . ?
C27 H27 0.9500 . ?
N5 O3 1.183(5) . ?
N5 O5 1.232(8) . ?
N5 O4 1.262(6) . ?
O6 N7 1.288(10) . ?
N7 O8 1.247(10) . ?
N7 O7 1.291(11) . ?
N7 O10 1.356(11) . ?
O7 O10 0.586(11) . ?

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
O1 Co1 N1 93.93(8) . . ?
O1 Co1 N2 176.66(8) . . ?
N1 Co1 N2 83.06(8) . . ?
O1 Co1 C1 84.74(9) . . ?
N1 Co1 C1 87.23(9) . . ?
N2 Co1 C1 96.52(9) . . ?
O1 Co1 N4 88.05(8) . . ?
N1 Co1 N4 177.20(9) . . ?
N2 Co1 N4 94.91(8) . . ?
C1 Co1 N4 94.92(9) . . ?
O1 Co1 N3 87.44(8) . . ?
N1 Co1 N3 95.31(9) . . ?
N2 Co1 N3 91.40(8) . . ?
C1 Co1 N3 171.93(9) . . ?
N4 Co1 N3 82.80(10) . . ?
C6 C1 C2 116.8(2) . . ?
C6 C1 Co1 132.68(17) . . ?
C2 C1 Co1 110.43(17) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 C7 124.6(2) . . ?
C1 C2 C7 114.5(2) . . ?
F4 C3 C4 117.9(2) . . ?
F4 C3 C2 121.6(2) . . ?
C4 C3 C2 120.4(2) . . ?
F3 C4 C3 121.5(2) . . ?
F3 C4 C5 119.1(2) . . ?
C3 C4 C5 119.4(2) . . ?
F2 C5 C4 118.7(2) . . ?
F2 C5 C6 120.7(2) . . ?
C4 C5 C6 120.5(2) . . ?
F1 C6 C5 116.2(2) . . ?
F1 C6 C1 122.0(2) . . ?
C5 C6 C1 121.8(2) . . ?
O2 C7 O1 122.6(2) . . ?
O2 C7 C2 124.5(2) . . ?
O1 C7 C2 112.9(2) . . ?
N4 C8 C9 122.6(3) . . ?
N4 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N4 C12 C11 119.9(3) . . ?
N4 C12 C13 115.6(2) . . ?
C11 C12 C13 124.5(3) . . ?
N3 C13 C14 120.7(3) . . ?
N3 C13 C12 114.1(2) . . ?
C14 C13 C12 125.1(3) . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 118.7(4) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N3 C17 C16 122.2(3) . . ?
N3 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
N1 C18 C19 122.2(3) . . ?
N1 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 118.8(3) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
N1 C22 C21 121.7(2) . . ?
N1 C22 C23 113.5(2) . . ?
C21 C22 C23 124.8(2) . . ?
N2 C23 C24 122.0(2) . . ?
N2 C23 C22 113.53(19) . . ?
C24 C23 C22 124.5(2) . . ?
C23 C24 C25 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 118.5(2) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 119.2(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N2 C27 C26 122.3(2) . . ?
N2 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C18 N1 C22 118.5(2) . . ?
C18 N1 Co1 126.73(18) . . ?
C22 N1 Co1 114.69(15) . . ?
C27 N2 C23 118.59(19) . . ?
C27 N2 Co1 126.53(15) . . ?
C23 N2 Co1 114.88(15) . . ?
C17 N3 C13 119.3(2) . . ?
C17 N3 Co1 126.73(18) . . ?
C13 N3 Co1 113.88(19) . . ?
C8 N4 C12 119.2(2) . . ?
C8 N4 Co1 127.24(19) . . ?
C12 N4 Co1 113.53(19) . . ?
C7 O1 Co1 117.18(15) . . ?
O3 N5 O5 119.8(5) . . ?
O3 N5 O4 121.3(5) . . ?
O5 N5 O4 118.8(6) . . ?
O8 N7 O6 117.1(9) . . ?
O8 N7 O7 121.2(9) . . ?
O6 N7 O7 121.7(10) . . ?
O8 N7 O10 98.1(8) . . ?
O6 N7 O10 143.5(10) . . ?
O7 N7 O10 25.4(5) . . ?
O10 O7 N7 83.5(15) . . ?
O7 O10 N7 71.1(14) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.006 1291 210 ' '
2 0.333 0.667 0.280 1293 210 ' '
3 0.667 0.333 0.947 1293 210 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        25.33
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.073


data_2
_database_code_depnum_ccdc_archive 'CCDC 870919'
#TrackingRef 'crystals.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Co2 F8 N4 O12'
_chemical_formula_weight         974.45

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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.0887(19)
_cell_length_b                   10.429(3)
_cell_length_c                   12.489(3)
_cell_angle_alpha                82.747(15)
_cell_angle_beta                 76.544(17)
_cell_angle_gamma                76.196(10)
_cell_volume                     869.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8036
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      25.01

_exptl_crystal_description       cuboid
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             490
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_T_max  0.8140
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(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            8036
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3059
_reflns_number_gt                2611
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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^)+(0.0342P)^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     SHELXL
_refine_ls_extinction_coef       0.0160(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3059
_refine_ls_number_parameters     293
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.049
_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
Co1 Co 0.30357(3) 0.97523(2) 0.196237(18) 0.00913(11) Uani 1 1 d . . .
C1 C 0.7557(3) 0.84011(18) 0.12417(15) 0.0107(4) Uani 1 1 d U . .
C2 C 0.7319(3) 0.70132(17) 0.11268(15) 0.0103(4) Uani 1 1 d . . .
C3 C 0.6967(3) 0.61535(18) 0.20431(15) 0.0123(4) Uani 1 1 d . . .
C4 C 0.6773(3) 0.48935(18) 0.19716(15) 0.0138(4) Uani 1 1 d . . .
C5 C 0.6963(3) 0.44497(18) 0.09569(16) 0.0138(4) Uani 1 1 d . . .
C6 C 0.7362(3) 0.52871(18) 0.00302(15) 0.0125(4) Uani 1 1 d . . .
C7 C 0.7533(3) 0.65628(17) 0.00927(15) 0.0099(4) Uani 1 1 d . . .
C8 C 0.7886(3) 0.74704(18) -0.09389(15) 0.0109(4) Uani 1 1 d . . .
C9 C 0.2145(3) 0.70270(19) 0.28864(16) 0.0160(4) Uani 1 1 d . . .
H9 H 0.2170 0.6911 0.2140 0.019 Uiso 1 1 calc R . .
C10 C 0.1859(3) 0.59959(19) 0.36723(16) 0.0190(5) Uani 1 1 d . . .
H10 H 0.1693 0.5187 0.3472 0.023 Uiso 1 1 calc R . .
C11 C 0.1819(3) 0.6170(2) 0.47591(17) 0.0217(5) Uani 1 1 d . . .
H11 H 0.1656 0.5472 0.5316 0.026 Uiso 1 1 calc R . .
C12 C 0.2018(3) 0.73708(19) 0.50232(16) 0.0169(5) Uani 1 1 d . . .
H12 H 0.1964 0.7515 0.5767 0.020 Uiso 1 1 calc R . .
C13 C 0.2297(3) 0.83644(18) 0.41902(15) 0.0114(4) Uani 1 1 d . . .
C14 C 0.2552(3) 0.96800(18) 0.43861(15) 0.0109(4) Uani 1 1 d . . .
C15 C 0.2418(3) 1.00599(19) 0.54335(15) 0.0151(4) Uani 1 1 d . . .
H15 H 0.2101 0.9483 0.6069 0.018 Uiso 1 1 calc R . .
C16 C 0.2747(3) 1.1275(2) 0.55402(16) 0.0174(5) Uani 1 1 d . . .
H16 H 0.2655 1.1551 0.6251 0.021 Uiso 1 1 calc R . .
C17 C 0.3214(3) 1.2096(2) 0.46058(16) 0.0169(5) Uani 1 1 d . . .
H17 H 0.3477 1.2935 0.4660 0.020 Uiso 1 1 calc R . .
C18 C 0.3290(3) 1.16676(19) 0.35908(16) 0.0147(4) Uani 1 1 d . . .
H18 H 0.3594 1.2234 0.2947 0.018 Uiso 1 1 calc R . .
F1 F 0.68390(17) 0.65194(10) 0.30692(8) 0.0183(3) Uani 1 1 d . . .
F2 F 0.63927(17) 0.40868(10) 0.28870(9) 0.0205(3) Uani 1 1 d . . .
F3 F 0.67345(17) 0.32287(10) 0.08863(9) 0.0216(3) Uani 1 1 d . . .
F4 F 0.75382(16) 0.48316(10) -0.09668(9) 0.0188(3) Uani 1 1 d . . .
N1 N 0.2389(2) 0.81800(15) 0.31296(12) 0.0107(3) Uani 1 1 d . . .
N2 N 0.2955(2) 1.04944(15) 0.34778(12) 0.0109(3) Uani 1 1 d . . .
O1 O 0.61015(18) 0.91833(12) 0.17678(10) 0.0123(3) Uani 1 1 d U . .
O2 O 0.92138(19) 0.86514(13) 0.08298(11) 0.0178(3) Uani 1 1 d . . .
O3 O 0.65782(18) 0.85537(12) -0.09504(10) 0.0108(3) Uani 1 1 d . . .
O4 O 0.93711(19) 0.71280(12) -0.16749(10) 0.0170(3) Uani 1 1 d . . .
O5 O -0.0117(2) 1.03992(14) 0.21015(11) 0.0137(3) Uani 1 1 d . . .
O6 O 0.3167(2) 0.87194(14) 0.06301(11) 0.0136(3) Uani 1 1 d . . .
H6A H 0.408(3) 0.862(2) 0.0132(17) 0.020 Uiso 1 1 d . . .
H5A H -0.039(3) 1.123(2) 0.1961(16) 0.020 Uiso 1 1 d . . .
H6B H 0.216(3) 0.876(2) 0.0473(17) 0.020 Uiso 1 1 d . . .
H5B H -0.046(3) 1.003(2) 0.1721(17) 0.020 Uiso 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 0.01025(16) 0.00953(16) 0.00787(17) -0.00044(11) -0.00163(11) -0.00303(11)
C1 0.0133(10) 0.0126(10) 0.0080(10) -0.0009(7) -0.0074(8) -0.0012(7)
C2 0.0056(9) 0.0106(10) 0.0143(10) -0.0009(8) -0.0032(8) 0.0003(7)
C3 0.0116(10) 0.0141(10) 0.0116(10) -0.0032(8) -0.0041(8) -0.0007(8)
C4 0.0153(10) 0.0120(10) 0.0136(11) 0.0042(8) -0.0054(9) -0.0023(8)
C5 0.0135(10) 0.0064(10) 0.0230(11) -0.0028(8) -0.0051(9) -0.0028(8)
C6 0.0126(10) 0.0145(10) 0.0111(10) -0.0039(8) -0.0048(8) -0.0004(8)
C7 0.0061(9) 0.0100(10) 0.0131(10) -0.0019(8) -0.0031(8) 0.0010(7)
C8 0.0124(10) 0.0110(10) 0.0121(10) -0.0016(8) -0.0063(9) -0.0041(8)
C9 0.0157(11) 0.0155(10) 0.0172(11) -0.0039(9) -0.0022(9) -0.0040(8)
C10 0.0172(11) 0.0118(10) 0.0274(13) -0.0006(9) -0.0023(10) -0.0049(8)
C11 0.0198(12) 0.0187(11) 0.0245(12) 0.0095(9) -0.0035(10) -0.0071(9)
C12 0.0136(11) 0.0211(11) 0.0147(11) 0.0029(9) -0.0024(9) -0.0040(8)
C13 0.0054(9) 0.0149(10) 0.0120(10) 0.0004(8) -0.0007(8) -0.0001(7)
C14 0.0055(9) 0.0151(10) 0.0114(10) -0.0022(8) -0.0023(8) 0.0001(7)
C15 0.0092(10) 0.0240(11) 0.0106(10) -0.0009(8) -0.0010(8) -0.0017(8)
C16 0.0119(11) 0.0259(12) 0.0144(11) -0.0107(9) -0.0040(9) 0.0018(8)
C17 0.0142(11) 0.0147(10) 0.0240(12) -0.0075(9) -0.0075(9) -0.0004(8)
C18 0.0140(10) 0.0139(10) 0.0163(11) -0.0013(8) -0.0045(9) -0.0020(8)
F1 0.0295(7) 0.0181(6) 0.0090(6) -0.0019(5) -0.0064(5) -0.0057(5)
F2 0.0282(7) 0.0154(6) 0.0160(6) 0.0073(5) -0.0036(5) -0.0064(5)
F3 0.0310(7) 0.0091(6) 0.0279(7) -0.0014(5) -0.0087(6) -0.0082(5)
F4 0.0285(7) 0.0153(6) 0.0149(6) -0.0067(5) -0.0069(5) -0.0042(5)
N1 0.0089(8) 0.0120(8) 0.0111(8) -0.0016(7) -0.0010(7) -0.0025(6)
N2 0.0089(8) 0.0122(8) 0.0119(9) -0.0007(7) -0.0031(7) -0.0019(6)
O1 0.0103(7) 0.0114(7) 0.0157(7) -0.0040(5) -0.0031(6) -0.0015(5)
O2 0.0111(8) 0.0198(8) 0.0240(8) -0.0058(6) -0.0004(6) -0.0073(6)
O3 0.0095(7) 0.0100(7) 0.0112(7) 0.0002(5) -0.0009(6) -0.0003(5)
O4 0.0166(8) 0.0144(7) 0.0144(7) -0.0006(6) 0.0030(6) 0.0010(6)
O5 0.0146(7) 0.0140(8) 0.0141(8) -0.0032(6) -0.0032(6) -0.0048(6)
O6 0.0080(8) 0.0209(8) 0.0123(8) -0.0052(6) -0.0002(6) -0.0034(6)

_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 O6 2.0664(14) . ?
Co1 O3 2.0735(14) 2_675 ?
Co1 O1 2.0759(14) . ?
Co1 N1 2.1139(16) . ?
Co1 N2 2.1173(15) . ?
Co1 O5 2.1466(15) . ?
C1 O2 1.243(2) . ?
C1 O1 1.257(2) . ?
C1 C2 1.525(2) . ?
C2 C3 1.375(3) . ?
C2 C7 1.393(2) . ?
C3 F1 1.360(2) . ?
C3 C4 1.369(3) . ?
C4 F2 1.345(2) . ?
C4 C5 1.370(3) . ?
C5 F3 1.337(2) . ?
C5 C6 1.376(3) . ?
C6 F4 1.357(2) . ?
C6 C7 1.378(3) . ?
C7 C8 1.508(3) . ?
C8 O4 1.239(2) . ?
C8 O3 1.280(2) . ?
C9 N1 1.336(2) . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 N1 1.347(2) . ?
C13 C14 1.483(3) . ?
C14 N2 1.346(2) . ?
C14 C15 1.390(2) . ?
C15 C16 1.370(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 N2 1.331(2) . ?
C18 H18 0.9500 . ?
O3 Co1 2.0735(14) 2_675 ?
O5 H5A 0.85(2) . ?
O5 H5B 0.76(2) . ?
O6 H6A 0.78(2) . ?
O6 H6B 0.78(2) . ?

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
O6 Co1 O3 91.85(6) . 2_675 ?
O6 Co1 O1 90.20(5) . . ?
O3 Co1 O1 88.44(5) 2_675 . ?
O6 Co1 N1 93.48(6) . . ?
O3 Co1 N1 173.04(5) 2_675 . ?
O1 Co1 N1 96.00(6) . . ?
O6 Co1 N2 170.34(6) . . ?
O3 Co1 N2 97.56(6) 2_675 . ?
O1 Co1 N2 87.90(5) . . ?
N1 Co1 N2 77.31(6) . . ?
O6 Co1 O5 89.11(5) . . ?
O3 Co1 O5 89.20(5) 2_675 . ?
O1 Co1 O5 177.52(5) . . ?
N1 Co1 O5 86.41(6) . . ?
N2 Co1 O5 93.18(6) . . ?
O2 C1 O1 125.22(17) . . ?
O2 C1 C2 116.59(15) . . ?
O1 C1 C2 118.15(16) . . ?
C3 C2 C7 118.21(17) . . ?
C3 C2 C1 120.65(16) . . ?
C7 C2 C1 121.09(16) . . ?
F1 C3 C4 116.94(17) . . ?
F1 C3 C2 120.72(16) . . ?
C4 C3 C2 122.33(17) . . ?
F2 C4 C3 120.74(16) . . ?
F2 C4 C5 119.59(17) . . ?
C3 C4 C5 119.68(18) . . ?
F3 C5 C4 119.78(17) . . ?
F3 C5 C6 121.50(17) . . ?
C4 C5 C6 118.72(17) . . ?
F4 C6 C5 117.86(16) . . ?
F4 C6 C7 120.01(17) . . ?
C5 C6 C7 122.11(17) . . ?
C6 C7 C2 118.92(18) . . ?
C6 C7 C8 120.58(16) . . ?
C2 C7 C8 120.47(16) . . ?
O4 C8 O3 126.33(18) . . ?
O4 C8 C7 118.99(16) . . ?
O3 C8 C7 114.67(16) . . ?
N1 C9 C10 122.83(18) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 118.39(19) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 119.20(19) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.26(18) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N1 C13 C12 121.40(17) . . ?
N1 C13 C14 115.21(16) . . ?
C12 C13 C14 123.38(16) . . ?
N2 C14 C15 121.26(17) . . ?
N2 C14 C13 115.79(15) . . ?
C15 C14 C13 122.94(17) . . ?
C16 C15 C14 119.29(18) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 119.41(18) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 118.36(18) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
N2 C18 C17 122.74(18) . . ?
N2 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C9 N1 C13 118.89(16) . . ?
C9 N1 Co1 125.08(13) . . ?
C13 N1 Co1 115.98(12) . . ?
C18 N2 C14 118.89(16) . . ?
C18 N2 Co1 125.51(13) . . ?
C14 N2 Co1 115.60(12) . . ?
C1 O1 Co1 140.05(12) . . ?
C8 O3 Co1 125.25(12) . 2_675 ?
Co1 O5 H5A 108.6(14) . . ?
Co1 O5 H5B 110.1(16) . . ?
H5A O5 H5B 112(2) . . ?
Co1 O6 H6A 123.2(16) . . ?
Co1 O6 H6B 115.7(15) . . ?
H6A O6 H6B 114(2) . . ?

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
O2 C1 C2 C3 115.0(2) . . . . ?
O1 C1 C2 C3 -62.9(2) . . . . ?
O2 C1 C2 C7 -62.4(2) . . . . ?
O1 C1 C2 C7 119.72(19) . . . . ?
C7 C2 C3 F1 176.87(15) . . . . ?
C1 C2 C3 F1 -0.6(3) . . . . ?
C7 C2 C3 C4 -1.6(3) . . . . ?
C1 C2 C3 C4 -179.06(17) . . . . ?
F1 C3 C4 F2 2.6(3) . . . . ?
C2 C3 C4 F2 -178.79(16) . . . . ?
F1 C3 C4 C5 -177.52(16) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
F2 C4 C5 F3 1.2(3) . . . . ?
C3 C4 C5 F3 -178.65(16) . . . . ?
F2 C4 C5 C6 -179.66(16) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
F3 C5 C6 F4 -0.6(3) . . . . ?
C4 C5 C6 F4 -179.77(16) . . . . ?
F3 C5 C6 C7 177.70(16) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
F4 C6 C7 C2 179.12(15) . . . . ?
C5 C6 C7 C2 0.8(3) . . . . ?
F4 C6 C7 C8 0.9(3) . . . . ?
C5 C6 C7 C8 -177.41(17) . . . . ?
C3 C2 C7 C6 0.7(3) . . . . ?
C1 C2 C7 C6 178.11(16) . . . . ?
C3 C2 C7 C8 178.93(16) . . . . ?
C1 C2 C7 C8 -3.7(3) . . . . ?
C6 C7 C8 O4 -58.0(2) . . . . ?
C2 C7 C8 O4 123.80(18) . . . . ?
C6 C7 C8 O3 122.69(18) . . . . ?
C2 C7 C8 O3 -55.5(2) . . . . ?
N1 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C12 1.5(3) . . . . ?
C10 C11 C12 C13 -1.4(3) . . . . ?
C11 C12 C13 N1 -0.4(3) . . . . ?
C11 C12 C13 C14 -179.21(17) . . . . ?
N1 C13 C14 N2 -3.7(2) . . . . ?
C12 C13 C14 N2 175.22(16) . . . . ?
N1 C13 C14 C15 177.25(16) . . . . ?
C12 C13 C14 C15 -3.8(3) . . . . ?
N2 C14 C15 C16 -1.5(3) . . . . ?
C13 C14 C15 C16 177.53(17) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C18 1.4(3) . . . . ?
C16 C17 C18 N2 -0.8(3) . . . . ?
C10 C9 N1 C13 -1.9(3) . . . . ?
C10 C9 N1 Co1 175.43(14) . . . . ?
C12 C13 N1 C9 2.0(3) . . . . ?
C14 C13 N1 C9 -179.06(15) . . . . ?
C12 C13 N1 Co1 -175.58(14) . . . . ?
C14 C13 N1 Co1 3.4(2) . . . . ?
O6 Co1 N1 C9 -2.08(15) . . . . ?
O3 Co1 N1 C9 137.8(4) 2_675 . . . ?
O1 Co1 N1 C9 -92.65(15) . . . . ?
N2 Co1 N1 C9 -179.13(16) . . . . ?
O5 Co1 N1 C9 86.80(15) . . . . ?
O6 Co1 N1 C13 175.32(13) . . . . ?
O3 Co1 N1 C13 -44.7(5) 2_675 . . . ?
O1 Co1 N1 C13 84.75(13) . . . . ?
N2 Co1 N1 C13 -1.72(12) . . . . ?
O5 Co1 N1 C13 -95.79(13) . . . . ?
C17 C18 N2 C14 -0.9(3) . . . . ?
C17 C18 N2 Co1 179.97(13) . . . . ?
C15 C14 N2 C18 2.1(3) . . . . ?
C13 C14 N2 C18 -177.00(15) . . . . ?
C15 C14 N2 Co1 -178.73(13) . . . . ?
C13 C14 N2 Co1 2.2(2) . . . . ?
O6 Co1 N2 C18 160.9(3) . . . . ?
O3 Co1 N2 C18 -6.00(15) 2_675 . . . ?
O1 Co1 N2 C18 82.15(15) . . . . ?
N1 Co1 N2 C18 178.78(16) . . . . ?
O5 Co1 N2 C18 -95.62(15) . . . . ?
O6 Co1 N2 C14 -18.2(4) . . . . ?
O3 Co1 N2 C14 174.85(12) 2_675 . . . ?
O1 Co1 N2 C14 -97.00(13) . . . . ?
N1 Co1 N2 C14 -0.36(12) . . . . ?
O5 Co1 N2 C14 85.24(13) . . . . ?
O2 C1 O1 Co1 141.28(16) . . . . ?
C2 C1 O1 Co1 -41.0(3) . . . . ?
O6 Co1 O1 C1 -10.68(19) . . . . ?
O3 Co1 O1 C1 -102.52(19) 2_675 . . . ?
N1 Co1 O1 C1 82.84(19) . . . . ?
N2 Co1 O1 C1 159.85(19) . . . . ?
O5 Co1 O1 C1 -84.4(11) . . . . ?
O4 C8 O3 Co1 -18.6(3) . . . 2_675 ?
C7 C8 O3 Co1 160.64(11) . . . 2_675 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.059