# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  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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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Co(bpyPY2Me)(MeCN)(OTf)](OTf)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H21 Co F6 N5 O6 S2'
_chemical_formula_weight         736.53

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.0983(6)
_cell_length_b                   12.4502(9)
_cell_length_c                   15.5631(12)
_cell_angle_alpha                105.7600(10)
_cell_angle_beta                 103.1140(10)
_cell_angle_gamma                101.1240(10)
_cell_volume                     1415.50(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             746
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8765
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            22608
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5086
_reflns_number_gt                4747
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-97
_computing_structure_refinement  SHELX-97
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0312P)²+1.1966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5086
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_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
N2 N 0.13511(18) 0.36467(12) 0.29509(10) 0.0139(3) Uani 1 1 d . . .
C1 C 0.3924(2) 0.28929(16) 0.50679(12) 0.0183(4) Uani 1 1 d . . .
H1 H 0.4238 0.2183 0.4917 0.022 Uiso 1 1 calc R . .
C2 C 0.4507(2) 0.36147(16) 0.59918(13) 0.0213(4) Uani 1 1 d . . .
H2 H 0.5216 0.3408 0.6463 0.026 Uiso 1 1 calc R . .
C3 C 0.4032(2) 0.46419(16) 0.62099(12) 0.0221(4) Uani 1 1 d . . .
H3 H 0.4394 0.5146 0.6839 0.026 Uiso 1 1 calc R . .
C4 C 0.3021(2) 0.49306(16) 0.55037(12) 0.0190(4) Uani 1 1 d . . .
H4 H 0.2694 0.5637 0.5641 0.023 Uiso 1 1 calc R . .
C5 C 0.2498(2) 0.41704(15) 0.45953(12) 0.0154(3) Uani 1 1 d . . .
C6 C 0.1501(2) 0.44186(14) 0.37783(12) 0.0153(3) Uani 1 1 d . . .
C7 C 0.0862(2) 0.53794(15) 0.38227(12) 0.0180(4) Uani 1 1 d . . .
H7 H 0.0945 0.5916 0.4407 0.022 Uiso 1 1 calc R . .
C8 C 0.0100(2) 0.55370(15) 0.29914(13) 0.0192(4) Uani 1 1 d . . .
H8 H -0.0422 0.6160 0.3000 0.023 Uiso 1 1 calc R . .
C9 C 0.0092(2) 0.47907(15) 0.21434(12) 0.0172(4) Uani 1 1 d . . .
H9 H -0.0355 0.4927 0.1575 0.021 Uiso 1 1 calc R . .
C10 C 0.0754(2) 0.38388(14) 0.21475(11) 0.0136(3) Uani 1 1 d . . .
C11 C 0.0941(2) 0.29742(14) 0.12735(11) 0.0140(3) Uani 1 1 d . . .
C12 C 0.0584(2) 0.34446(15) 0.04545(12) 0.0174(4) Uani 1 1 d . . .
H12A H 0.1390 0.4218 0.0631 0.026 Uiso 1 1 calc R . .
H12B H -0.0635 0.3494 0.0300 0.026 Uiso 1 1 calc R . .
H12C H 0.0770 0.2923 -0.0091 0.026 Uiso 1 1 calc R . .
C13 C 0.2843(2) 0.28458(14) 0.15049(11) 0.0135(3) Uani 1 1 d . . .
C14 C 0.4039(2) 0.32099(15) 0.10595(12) 0.0160(3) Uani 1 1 d . . .
H14 H 0.3710 0.3562 0.0601 0.019 Uiso 1 1 calc R . .
C15 C 0.5716(2) 0.30565(15) 0.12880(12) 0.0180(4) Uani 1 1 d . . .
H15 H 0.6537 0.3296 0.0982 0.022 Uiso 1 1 calc R . .
C16 C 0.6185(2) 0.25526(15) 0.19648(12) 0.0186(4) Uani 1 1 d . . .
H16 H 0.7326 0.2440 0.2133 0.022 Uiso 1 1 calc R . .
C17 C 0.4942(2) 0.22179(14) 0.23892(12) 0.0161(3) Uani 1 1 d . . .
H17 H 0.5252 0.1872 0.2855 0.019 Uiso 1 1 calc R . .
C18 C -0.0366(2) 0.17746(14) 0.10252(11) 0.0144(3) Uani 1 1 d . . .
C19 C -0.1615(2) 0.12306(16) 0.01565(12) 0.0185(4) Uani 1 1 d . . .
H19 H -0.1669 0.1584 -0.0315 0.022 Uiso 1 1 calc R . .
C20 C -0.2784(2) 0.01666(16) -0.00196(13) 0.0223(4) Uani 1 1 d . . .
H20 H -0.3641 -0.0213 -0.0613 0.027 Uiso 1 1 calc R . .
C21 C -0.2694(2) -0.03367(16) 0.06745(13) 0.0218(4) Uani 1 1 d . . .
H21 H -0.3491 -0.1059 0.0572 0.026 Uiso 1 1 calc R . .
C22 C -0.1413(2) 0.02425(15) 0.15195(12) 0.0186(4) Uani 1 1 d . . .
H22 H -0.1338 -0.0100 0.1998 0.022 Uiso 1 1 calc R . .
C23 C 0.2324(3) -0.03134(16) 0.32007(13) 0.0219(4) Uani 1 1 d . . .
C24 C 0.2439(3) -0.14325(18) 0.32907(17) 0.0346(5) Uani 1 1 d . . .
H24A H 0.3525 -0.1328 0.3775 0.052 Uiso 1 1 calc R . .
H24B H 0.2447 -0.1951 0.2693 0.052 Uiso 1 1 calc R . .
H24C H 0.1421 -0.1772 0.3465 0.052 Uiso 1 1 calc R . .
C25 C -0.2228(3) 0.01633(16) 0.40018(13) 0.0227(4) Uani 1 1 d . . .
N1 N 0.29393(19) 0.31539(12) 0.43795(10) 0.0157(3) Uani 1 1 d . . .
N3 N 0.33181(19) 0.23615(12) 0.21717(9) 0.0140(3) Uani 1 1 d . . .
N4 N -0.02640(19) 0.12731(12) 0.16975(10) 0.0147(3) Uani 1 1 d . . .
N5 N 0.2208(2) 0.05606(13) 0.31397(10) 0.0205(3) Uani 1 1 d . . .
O1 O -0.07055(17) 0.18047(11) 0.35240(8) 0.0216(3) Uani 1 1 d . . .
O2 O -0.28384(18) 0.21671(12) 0.43569(9) 0.0261(3) Uani 1 1 d . . .
O3 O 0.00192(17) 0.20680(11) 0.51945(8) 0.0200(3) Uani 1 1 d . . .
F1 F -0.09891(16) -0.03792(9) 0.38931(8) 0.0321(3) Uani 1 1 d . . .
F2 F -0.35351(15) -0.02404(9) 0.32033(8) 0.0287(3) Uani 1 1 d . . .
F3 F -0.28626(18) -0.01067(10) 0.46570(8) 0.0372(3) Uani 1 1 d . . .
S2 S -0.13247(6) 0.17295(3) 0.43190(3) 0.01483(10) Uani 1 1 d . . .
Co1 Co 0.16783(3) 0.207264(18) 0.299285(15) 0.01293(7) Uani 1 1 d . . .
C26 C 0.6381(2) 0.67822(16) 0.16980(12) 0.0197(4) Uani 1 1 d . . .
O4 O 0.4105(2) 0.79046(12) 0.13234(10) 0.0323(3) Uani 1 1 d . . .
O5 O 0.33020(18) 0.63198(12) 0.19072(9) 0.0281(3) Uani 1 1 d . . .
O6 O 0.35123(18) 0.59108(12) 0.03242(9) 0.0248(3) Uani 1 1 d . . .
F4 F 0.65929(17) 0.57363(10) 0.16277(9) 0.0373(3) Uani 1 1 d . . .
F5 F 0.70839(15) 0.74349(9) 0.25927(7) 0.0259(2) Uani 1 1 d . . .
F6 F 0.73464(16) 0.72345(13) 0.12246(9) 0.0402(3) Uani 1 1 d . . .
S3 S 0.40576(6) 0.67223(4) 0.12589(3) 0.01783(10) Uani 1 1 d . . .


_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
N2 C10 1.337(2) . ?
N2 C6 1.345(2) . ?
N2 Co1 2.0438(14) . ?
C1 N1 1.338(2) . ?
C1 C2 1.387(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.356(2) . ?
C5 C6 1.486(2) . ?
C6 C7 1.383(2) . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.547(2) . ?
C11 C12 1.535(2) . ?
C11 C18 1.546(2) . ?
C11 C13 1.549(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N3 1.355(2) . ?
C13 C14 1.389(2) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(2) . ?
C16 H16 0.9500 . ?
C17 N3 1.341(2) . ?
C17 H17 0.9500 . ?
C18 N4 1.352(2) . ?
C18 C19 1.388(2) . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 N4 1.349(2) . ?
C22 H22 0.9500 . ?
C23 N5 1.137(2) . ?
C23 C24 1.456(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 F1 1.330(2) . ?
C25 F3 1.332(2) . ?
C25 F2 1.332(2) . ?
C25 S2 1.8287(19) . ?
N1 Co1 2.0985(14) . ?
N3 Co1 2.0884(14) . ?
N4 Co1 2.0967(14) . ?
N5 Co1 2.0690(16) . ?
O1 S2 1.4553(13) . ?
O1 Co1 2.2686(13) . ?
O2 S2 1.4408(14) . ?
O3 S2 1.4341(13) . ?
C26 F4 1.324(2) . ?
C26 F5 1.331(2) . ?
C26 F6 1.337(2) . ?
C26 S3 1.8300(19) . ?
O4 S3 1.4403(14) . ?
O5 S3 1.4422(14) . ?
O6 S3 1.4387(13) . ?

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
C10 N2 C6 121.40(15) . . ?
C10 N2 Co1 122.32(11) . . ?
C6 N2 Co1 115.45(11) . . ?
N1 C1 C2 122.84(17) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.41(17) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.52(17) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.82(17) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 121.90(16) . . ?
N1 C5 C6 114.57(15) . . ?
C4 C5 C6 123.46(16) . . ?
N2 C6 C7 120.94(16) . . ?
N2 C6 C5 113.64(15) . . ?
C7 C6 C5 125.29(15) . . ?
C6 C7 C8 118.08(16) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C7 C8 C9 120.48(16) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 118.41(16) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 120.18(15) . . ?
N2 C10 C11 115.16(14) . . ?
C9 C10 C11 124.61(15) . . ?
C12 C11 C18 110.39(14) . . ?
C12 C11 C10 109.19(13) . . ?
C18 C11 C10 110.00(13) . . ?
C12 C11 C13 110.30(13) . . ?
C18 C11 C13 108.72(13) . . ?
C10 C11 C13 108.22(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 120.29(15) . . ?
N3 C13 C11 117.32(14) . . ?
C14 C13 C11 122.39(15) . . ?
C15 C14 C13 119.69(16) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 119.60(16) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 118.00(16) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
N3 C17 C16 122.78(16) . . ?
N3 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N4 C18 C19 120.69(16) . . ?
N4 C18 C11 117.17(14) . . ?
C19 C18 C11 122.13(15) . . ?
C18 C19 C20 119.64(17) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 119.56(17) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 118.00(17) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
N4 C22 C21 123.00(17) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N5 C23 C24 178.5(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F1 C25 F3 107.85(16) . . ?
F1 C25 F2 108.48(15) . . ?
F3 C25 F2 107.97(15) . . ?
F1 C25 S2 110.52(13) . . ?
F3 C25 S2 111.54(13) . . ?
F2 C25 S2 110.38(13) . . ?
C1 N1 C5 118.49(15) . . ?
C1 N1 Co1 127.40(12) . . ?
C5 N1 Co1 113.60(11) . . ?
C17 N3 C13 119.62(15) . . ?
C17 N3 Co1 119.72(11) . . ?
C13 N3 Co1 120.02(11) . . ?
C22 N4 C18 119.10(15) . . ?
C22 N4 Co1 120.37(12) . . ?
C18 N4 Co1 120.52(11) . . ?
C23 N5 Co1 173.23(15) . . ?
S2 O1 Co1 145.60(8) . . ?
O3 S2 O2 115.29(8) . . ?
O3 S2 O1 115.66(8) . . ?
O2 S2 O1 113.51(8) . . ?
O3 S2 C25 105.39(8) . . ?
O2 S2 C25 103.20(9) . . ?
O1 S2 C25 101.46(8) . . ?
N2 Co1 N5 174.79(6) . . ?
N2 Co1 N3 82.16(5) . . ?
N5 Co1 N3 97.54(6) . . ?
N2 Co1 N4 89.30(6) . . ?
N5 Co1 N4 95.84(6) . . ?
N3 Co1 N4 83.49(5) . . ?
N2 Co1 N1 77.48(6) . . ?
N5 Co1 N1 97.77(6) . . ?
N3 Co1 N1 109.06(5) . . ?
N4 Co1 N1 160.00(6) . . ?
N2 Co1 O1 88.86(5) . . ?
N5 Co1 O1 92.71(5) . . ?
N3 Co1 O1 162.79(5) . . ?
N4 Co1 O1 81.75(5) . . ?
N1 Co1 O1 83.03(5) . . ?
F4 C26 F5 107.17(14) . . ?
F4 C26 F6 107.66(16) . . ?
F5 C26 F6 106.67(15) . . ?
F4 C26 S3 111.41(13) . . ?
F5 C26 S3 112.14(12) . . ?
F6 C26 S3 111.52(12) . . ?
O6 S3 O4 115.30(8) . . ?
O6 S3 O5 114.95(8) . . ?
O4 S3 O5 114.65(9) . . ?
O6 S3 C26 103.64(8) . . ?
O4 S3 C26 103.36(8) . . ?
O5 S3 C26 102.52(8) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.052

_database_code_depnum_ccdc_archive 'CCDC 976583'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
_audit_creation_date             2013-07-21
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            '[Co(bpy(PYCF3)2)(MeCN)(OTf)](OTf)'
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H22 Co F6 N6, 2(C F3 O3 S), 1.5(C2 H3 N)'
_chemical_formula_sum            'C33 H26.50 Co F12 N7.50 O6 S2'
_chemical_formula_weight         975.17
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   16.288(3)
_cell_length_b                   16.463(3)
_cell_length_c                   17.020(3)
_cell_angle_alpha                62.683(2)
_cell_angle_beta                 83.145(2)
_cell_angle_gamma                83.634(2)
_cell_volume                     4017.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.3397
_cell_measurement_theta_min      24.9409
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_correction_T_min  0.8990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.1338
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52419
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.26
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_number_gt                7506
_reflns_number_total             14642
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  OLEX2

_refine_diff_density_max         1.625
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         14642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0780
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1263P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2459
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F7A) = Uanis(F7) = Uanis(F7B) = Uanis(F8A) = 
Uanis(F8) = Uanis(F8B) = Uanis(F9A) = Uanis(F9) = Uanis(F9B)
3. Others
 Fixed Sof: F7(0.5) F8(0.5) F9(0.5) F8B(0.25) F8A(0.25) F7B(0.25) F9A(0.25)
 F7A(0.25) F9B(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C16(H16), C17(H17), C19(H19), C29(H29), C30(H30), C31(H31), C32(H32),
  C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C42(H42), C44(H44),
 C45(H45), C47(H47)
4.b Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC), C22(H22A,H22B,
 H22C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C50(H50A,H50B,H50C), C58(H58A,
 H58B,H58C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.41179(6) 0.92810(6) 0.33303(5) 0.0243(3) Uani 1 1 d . . .
Co2 Co 0.09148(6) 0.54895(6) 0.17273(6) 0.0257(3) Uani 1 1 d . . .
S1 S 0.22941(14) 0.47654(13) 0.54415(12) 0.0424(5) Uani 1 1 d . . .
S2 S 0.24177(13) 0.00846(13) 1.00508(13) 0.0392(5) Uani 1 1 d . . .
S3 S 0.18186(12) 0.13418(13) 0.43385(13) 0.0369(5) Uani 1 1 d . . .
S4 S 0.32821(12) 0.37556(14) 0.05654(13) 0.0396(5) Uani 1 1 d . . .
F1 F 0.1413(3) 0.6516(3) 0.6839(3) 0.0608(14) Uani 1 1 d . . .
F2 F 0.2379(3) 0.6623(3) 0.7540(3) 0.0561(13) Uani 1 1 d . . .
F3 F 0.2488(3) 0.5575(3) 0.7120(3) 0.0621(14) Uani 1 1 d . . .
F4 F 0.4256(3) 0.6277(4) 0.1474(4) 0.094(2) Uani 1 1 d . . .
F5 F 0.2966(3) 0.6539(4) 0.1572(4) 0.0741(17) Uani 1 1 d . . .
F6 F 0.3563(4) 0.5500(3) 0.2648(3) 0.0820(19) Uani 1 1 d . . .
F7 F 0.2889(7) 0.9144(8) -0.1868(7) 0.0487(13) Uani 0.50 1 d P A 1
F8 F 0.3769(6) 0.8040(7) -0.1767(6) 0.0487(13) Uani 0.50 1 d P A 1
F9 F 0.2688(8) 0.8312(8) -0.2476(8) 0.0487(13) Uani 0.50 1 d P A 1
F10 F 0.0756(3) 0.8358(3) 0.3735(3) 0.0678(15) Uani 1 1 d . . .
F11 F 0.2054(3) 0.8186(3) 0.3535(3) 0.0671(15) Uani 1 1 d . . .
F12 F 0.1361(4) 0.9236(3) 0.2507(3) 0.0747(17) Uani 1 1 d . . .
F13 F 0.0868(3) 0.4046(4) 0.6113(4) 0.0823(18) Uani 1 1 d . . .
F14 F 0.1924(3) 0.3085(3) 0.6554(3) 0.0711(16) Uani 1 1 d . . .
F15 F 0.1594(3) 0.4058(3) 0.7072(3) 0.0577(13) Uani 1 1 d . . .
F16 F 0.3084(3) 0.0657(3) 0.8414(3) 0.0567(13) Uani 1 1 d . . .
F17 F 0.2313(3) 0.1678(3) 0.8641(3) 0.0584(13) Uani 1 1 d . . .
F18 F 0.1766(3) 0.0589(3) 0.8562(3) 0.0625(14) Uani 1 1 d . . .
F19 F 0.0427(3) 0.1933(4) 0.3588(3) 0.0829(18) Uani 1 1 d . . .
F20 F 0.0806(4) 0.0520(4) 0.3902(3) 0.0781(17) Uani 1 1 d . . .
F21 F 0.0299(3) 0.0902(4) 0.4921(3) 0.0703(15) Uani 1 1 d . . .
F22 F 0.4739(3) 0.3173(5) 0.0178(4) 0.098(2) Uani 1 1 d . . .
F23 F 0.3761(4) 0.2282(5) 0.0450(5) 0.105(2) Uani 1 1 d . . .
F24 F 0.4270(4) 0.2407(4) 0.1513(3) 0.093(2) Uani 1 1 d . . .
O1 O 0.1896(4) 0.5641(3) 0.5324(3) 0.0537(16) Uani 1 1 d . . .
O2 O 0.3090(3) 0.4569(3) 0.5788(3) 0.0431(14) Uani 1 1 d . . .
O3 O 0.2243(4) 0.4540(4) 0.4722(3) 0.0653(18) Uani 1 1 d . . .
O4 O 0.3081(3) 0.0395(4) 1.0301(3) 0.0493(15) Uani 1 1 d . . .
O5 O 0.1607(3) 0.0286(3) 1.0394(3) 0.0467(14) Uani 1 1 d . . .
O6 O 0.2548(3) -0.0831(3) 1.0122(3) 0.0413(13) Uani 1 1 d . . .
O7 O 0.1678(3) 0.2014(3) 0.4669(3) 0.0402(13) Uani 1 1 d . . .
O8 O 0.2225(3) 0.1655(4) 0.3461(4) 0.0550(16) Uani 1 1 d . . .
O9 O 0.2119(4) 0.0459(4) 0.4979(4) 0.0652(18) Uani 1 1 d . . .
O10 O 0.3143(4) 0.4239(4) -0.0352(4) 0.076(2) Uani 1 1 d . . .
O11 O 0.3675(4) 0.4312(4) 0.0848(5) 0.076(2) Uani 1 1 d . . .
O12 O 0.2598(3) 0.3300(4) 0.1144(4) 0.0535(15) Uani 1 1 d . . .
N1 N 0.4638(3) 1.0196(4) 0.3671(3) 0.0235(13) Uani 1 1 d . . .
N1S N 0.4818(5) 0.6149(7) 0.6854(6) 0.077(3) Uani 1 1 d . . .
N2 N 0.5120(3) 0.8521(3) 0.4016(3) 0.0221(12) Uani 1 1 d . . .
N2S N 0.4413(5) 0.1960(7) 0.8444(6) 0.083(3) Uani 1 1 d . . .
N3 N 0.3473(3) 0.8322(3) 0.4487(3) 0.0236(13) Uani 1 1 d . . .
N3S N 0.0371(5) -0.0963(6) 0.7959(5) 0.060(2) Uani 1 1 d . . .
N4 N 0.4003(3) 0.8290(4) 0.2884(3) 0.0269(13) Uani 1 1 d . . .
N5 N 0.3073(4) 1.0107(4) 0.2799(3) 0.0282(13) Uani 1 1 d . . .
N6 N 0.4789(4) 1.0021(4) 0.2069(4) 0.0320(14) Uani 1 1 d . . .
N7 N 0.0382(4) 0.4574(4) 0.1396(3) 0.0278(14) Uani 1 1 d . . .
N8 N -0.0052(3) 0.6282(3) 0.1014(3) 0.0237(13) Uani 1 1 d . . .
N9 N 0.1016(3) 0.6465(3) 0.2188(3) 0.0244(13) Uani 1 1 d . . .
N10 N 0.1599(3) 0.6429(4) 0.0586(3) 0.0261(13) Uani 1 1 d . . .
N11 N 0.1932(4) 0.4647(4) 0.2245(4) 0.0299(14) Uani 1 1 d . . .
N12 N 0.0273(4) 0.4677(4) 0.3007(4) 0.0295(14) Uani 1 1 d . . .
C1 C 0.4310(4) 1.1026(4) 0.3556(4) 0.0252(16) Uani 1 1 d . . .
H1 H 0.3758 1.1207 0.3391 0.030 Uiso 1 1 calc R . .
C1S C 0.4707(6) 0.5907(6) 0.7577(7) 0.058(2) Uani 1 1 d . . .
C2 C 0.4753(4) 1.1614(5) 0.3670(4) 0.0280(16) Uani 1 1 d . . .
H2 H 0.4503 1.2192 0.3594 0.034 Uiso 1 1 calc R . .
C2S C 0.4601(5) 0.5612(6) 0.8550(6) 0.062(3) Uani 1 1 d . . .
H2SA H 0.4408 0.6141 0.8657 0.093 Uiso 1 1 calc R . .
H2SB H 0.5133 0.5355 0.8808 0.093 Uiso 1 1 calc R . .
H2SC H 0.4192 0.5145 0.8826 0.093 Uiso 1 1 calc R . .
C3 C 0.5556(4) 1.1375(4) 0.3893(4) 0.0288(16) Uani 1 1 d . . .
H3 H 0.5868 1.1787 0.3966 0.035 Uiso 1 1 calc R . .
C3S C 0.4023(6) 0.2654(7) 0.8234(6) 0.058(2) Uani 1 1 d . . .
C4 C 0.5907(4) 1.0519(4) 0.4013(4) 0.0262(16) Uani 1 1 d . . .
H4 H 0.6462 1.0335 0.4170 0.031 Uiso 1 1 calc R . .
C4S C 0.3557(6) 0.3558(7) 0.7929(6) 0.079(3) Uani 1 1 d . . .
H4SA H 0.3870 0.4018 0.7422 0.119 Uiso 1 1 calc R . .
H4SB H 0.3475 0.3733 0.8413 0.119 Uiso 1 1 calc R . .
H4SC H 0.3016 0.3521 0.7752 0.119 Uiso 1 1 calc R . .
C5 C 0.5429(4) 0.9947(4) 0.3898(4) 0.0230(15) Uani 1 1 d . . .
C5S C 0.0703(6) -0.0353(7) 0.7472(6) 0.049(2) Uani 1 1 d . . .
C6 C 0.5709(4) 0.8986(4) 0.4057(4) 0.0241(16) Uani 1 1 d . . .
C6S C 0.1139(7) 0.0461(6) 0.6830(6) 0.078(3) Uani 1 1 d . . .
H6SA H 0.0823 0.0796 0.6306 0.117 Uiso 1 1 calc R . .
H6SB H 0.1691 0.0268 0.6654 0.117 Uiso 1 1 calc R . .
H6SC H 0.1192 0.0859 0.7105 0.117 Uiso 1 1 calc R . .
C7 C 0.6489(4) 0.8589(5) 0.4310(4) 0.0285(16) Uani 1 1 d . . .
H7 H 0.6906 0.8931 0.4341 0.034 Uiso 1 1 calc R . .
C8 C 0.6633(4) 0.7676(5) 0.4515(4) 0.0305(17) Uani 1 1 d . . .
H8 H 0.7171 0.7386 0.4652 0.037 Uiso 1 1 calc R . .
C9 C 0.6002(4) 0.7184(5) 0.4520(4) 0.0308(17) Uani 1 1 d . . .
H9 H 0.6097 0.6547 0.4692 0.037 Uiso 1 1 calc R . .
C10 C 0.5230(4) 0.7609(4) 0.4278(4) 0.0221(15) Uani 1 1 d . . .
C11 C 0.2820(4) 0.8606(5) 0.4890(4) 0.0295(17) Uani 1 1 d . . .
H11 H 0.2642 0.9238 0.4630 0.035 Uiso 1 1 calc R . .
C12 C 0.2410(4) 0.8021(5) 0.5656(4) 0.0342(18) Uani 1 1 d . . .
H12 H 0.1962 0.8240 0.5933 0.041 Uiso 1 1 calc R . .
C13 C 0.2663(4) 0.7100(5) 0.6018(4) 0.0309(17) Uani 1 1 d . . .
C14 C 0.3317(4) 0.6794(5) 0.5608(4) 0.0285(16) Uani 1 1 d . . .
H14 H 0.3490 0.6162 0.5851 0.034 Uiso 1 1 calc R . .
C15 C 0.3718(4) 0.7420(4) 0.4838(4) 0.0242(15) Uani 1 1 d . . .
C16 C 0.3702(4) 0.8543(5) 0.2111(4) 0.0317(17) Uani 1 1 d . . .
H16 H 0.3576 0.9178 0.1755 0.038 Uiso 1 1 calc R . .
C17 C 0.3560(4) 0.7949(5) 0.1789(4) 0.0306(17) Uani 1 1 d . . .
H17 H 0.3342 0.8159 0.1230 0.037 Uiso 1 1 calc R . .
C18 C 0.3750(4) 0.7029(5) 0.2320(4) 0.0290(16) Uani 1 1 d . . .
C19 C 0.4062(4) 0.6749(5) 0.3138(4) 0.0280(16) Uani 1 1 d . . .
H19 H 0.4199 0.6118 0.3501 0.034 Uiso 1 1 calc R . .
C20 C 0.4169(4) 0.7385(4) 0.3413(4) 0.0229(15) Uani 1 1 d . . .
C21 C 0.4458(4) 0.7127(4) 0.4332(4) 0.0226(15) Uani 1 1 d . . .
C22 C 0.4650(4) 0.6083(4) 0.4828(4) 0.0322(17) Uani 1 1 d . . .
H22A H 0.5090 0.5897 0.4487 0.048 Uiso 1 1 calc R . .
H22B H 0.4150 0.5767 0.4899 0.048 Uiso 1 1 calc R . .
H22C H 0.4831 0.5922 0.5413 0.048 Uiso 1 1 calc R . .
C23 C 0.2235(5) 0.6444(5) 0.6882(5) 0.0399(19) Uani 1 1 d . . .
C24 C 0.3640(5) 0.6342(6) 0.2001(5) 0.040(2) Uani 1 1 d . . .
C25 C 0.2558(4) 1.0584(5) 0.2395(4) 0.0264(16) Uani 1 1 d . . .
C26 C 0.1903(4) 1.1188(4) 0.1871(4) 0.0343(18) Uani 1 1 d . . .
H26A H 0.1865 1.1078 0.1358 0.051 Uiso 1 1 calc R . .
H26B H 0.2027 1.1827 0.1666 0.051 Uiso 1 1 calc R . .
H26C H 0.1375 1.1069 0.2235 0.051 Uiso 1 1 calc R . .
C27 C 0.5038(4) 1.0367(5) 0.1343(5) 0.0373(18) Uani 1 1 d . . .
C28 C 0.5349(5) 1.0791(6) 0.0420(5) 0.060(2) Uani 1 1 d . . .
H28A H 0.4884 1.0997 0.0043 0.089 Uiso 1 1 calc R . .
H28B H 0.5715 1.0346 0.0291 0.089 Uiso 1 1 calc R . .
H28C H 0.5660 1.1318 0.0300 0.089 Uiso 1 1 calc R . .
C29 C 0.0665(4) 0.3721(4) 0.1558(4) 0.0277(16) Uani 1 1 d . . .
H29 H 0.1214 0.3520 0.1729 0.033 Uiso 1 1 calc R . .
C30 C 0.0183(5) 0.3126(5) 0.1485(4) 0.0329(18) Uani 1 1 d . . .
H30 H 0.0399 0.2522 0.1609 0.039 Uiso 1 1 calc R . .
C31 C -0.0601(4) 0.3404(5) 0.1236(4) 0.0308(17) Uani 1 1 d . . .
H31 H -0.0940 0.2995 0.1193 0.037 Uiso 1 1 calc R . .
C32 C -0.0904(4) 0.4299(5) 0.1042(4) 0.0285(16) Uani 1 1 d . . .
H32 H -0.1445 0.4514 0.0852 0.034 Uiso 1 1 calc R . .
C33 C -0.0398(4) 0.4857(4) 0.1134(4) 0.0235(15) Uani 1 1 d . . .
C34 C -0.0639(4) 0.5833(4) 0.0930(4) 0.0253(16) Uani 1 1 d . . .
C35 C -0.1405(4) 0.6263(5) 0.0628(4) 0.0302(17) Uani 1 1 d . . .
H35 H -0.1836 0.5935 0.0598 0.036 Uiso 1 1 calc R . .
C36 C -0.1501(5) 0.7189(5) 0.0375(4) 0.0332(18) Uani 1 1 d . . .
H36 H -0.2020 0.7508 0.0188 0.040 Uiso 1 1 calc R . .
C37 C -0.0867(4) 0.7659(5) 0.0385(4) 0.0313(17) Uani 1 1 d . . .
H37 H -0.0936 0.8305 0.0170 0.038 Uiso 1 1 calc R . .
C38 C -0.0124(4) 0.7199(4) 0.0709(4) 0.0242(16) Uani 1 1 d . . .
C39 C 0.1271(4) 0.6198(5) 0.2993(4) 0.0299(17) Uani 1 1 d . . .
H39 H 0.1371 0.5560 0.3356 0.036 Uiso 1 1 calc R . .
C40 C 0.1397(4) 0.6778(4) 0.3325(4) 0.0293(17) Uani 1 1 d . . .
H40 H 0.1583 0.6557 0.3901 0.035 Uiso 1 1 calc R . .
C41 C 0.1242(4) 0.7707(4) 0.2789(4) 0.0299(17) Uani 1 1 d . . .
C42 C 0.0994(4) 0.8009(4) 0.1946(4) 0.0264(16) Uani 1 1 d . . .
H42 H 0.0908 0.8646 0.1567 0.032 Uiso 1 1 calc R . .
C43 C 0.0874(4) 0.7367(4) 0.1662(4) 0.0238(15) Uani 1 1 d . . .
C44 C 0.2253(4) 0.6118(5) 0.0217(4) 0.0293(17) Uani 1 1 d . . .
H44 H 0.2407 0.5480 0.0485 0.035 Uiso 1 1 calc R . .
C45 C 0.2704(5) 0.6680(5) -0.0525(5) 0.0368(18) Uani 1 1 d . . .
H45 H 0.3152 0.6438 -0.0782 0.044 Uiso 1 1 calc R . .
C46 C 0.2497(4) 0.7610(5) -0.0897(4) 0.0303(17) Uani 1 1 d . A .
C47 C 0.1834(4) 0.7933(5) -0.0506(4) 0.0269(16) Uani 1 1 d . . .
H47 H 0.1686 0.8571 -0.0755 0.032 Uiso 1 1 calc R . .
C48 C 0.1391(4) 0.7344(4) 0.0233(4) 0.0267(16) Uani 1 1 d . . .
C49 C 0.0647(4) 0.7651(4) 0.0709(4) 0.0234(15) Uani 1 1 d . . .
C50 C 0.0479(4) 0.8697(4) 0.0211(4) 0.0299(17) Uani 1 1 d . . .
H50A H 0.0307 0.8866 -0.0380 0.045 Uiso 1 1 calc R . .
H50B H 0.0986 0.8998 0.0152 0.045 Uiso 1 1 calc R . .
H50C H 0.0039 0.8894 0.0543 0.045 Uiso 1 1 calc R . .
C51 C 0.1356(5) 0.8377(5) 0.3130(4) 0.0333(18) Uani 1 1 d . . .
C52 C 0.2969(5) 0.8241(6) -0.1709(6) 0.045(2) Uani 1 1 d . . .
C53 C 0.1636(5) 0.3954(6) 0.6346(6) 0.052(2) Uani 1 1 d . . .
C54 C 0.2392(5) 0.0775(5) 0.8877(6) 0.048(2) Uani 1 1 d . . .
C55 C 0.0780(5) 0.1155(6) 0.4185(5) 0.051(2) Uani 1 1 d . . .
C56 C 0.4045(6) 0.2863(6) 0.0673(6) 0.060(3) Uani 1 1 d . . .
C57 C 0.2453(5) 0.4142(5) 0.2605(4) 0.0335(17) Uani 1 1 d . . .
C58 C 0.3122(5) 0.3491(5) 0.3052(6) 0.058(2) Uani 1 1 d . . .
H58A H 0.3653 0.3772 0.2808 0.086 Uiso 1 1 calc R . .
H58B H 0.3119 0.2945 0.2961 0.086 Uiso 1 1 calc R . .
H58C H 0.3047 0.3316 0.3688 0.086 Uiso 1 1 calc R . .
C59 C 0.0128(4) 0.4132(5) 0.3705(5) 0.0298(17) Uani 1 1 d . . .
C60 C -0.0038(5) 0.3418(5) 0.4618(4) 0.049(2) Uani 1 1 d . . .
H60A H -0.0552 0.3137 0.4662 0.074 Uiso 1 1 calc R . .
H60B H -0.0095 0.3693 0.5027 0.074 Uiso 1 1 calc R . .
H60C H 0.0422 0.2949 0.4775 0.074 Uiso 1 1 calc R . .
F8B F 0.3616(14) 0.7729(14) -0.1977(13) 0.0487(13) Uani 0.25 1 d P A 3
F8A F 0.3730(13) 0.8368(15) -0.1470(12) 0.0487(13) Uani 0.25 1 d P A 2
F7B F 0.3297(14) 0.8831(15) -0.1596(12) 0.0487(13) Uani 0.25 1 d P A 3
F9A F 0.3122(15) 0.7976(14) -0.2275(12) 0.0487(13) Uani 0.25 1 d P A 2
F7A F 0.2582(13) 0.9134(15) -0.2081(13) 0.0487(13) Uani 0.25 1 d P A 2
F9B F 0.2505(15) 0.8563(15) -0.2410(16) 0.0487(13) Uani 0.25 1 d P A 3


_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 N1 2.127(5) . ?
Co1 N2 2.062(5) . ?
Co1 N3 2.120(5) . ?
Co1 N4 2.124(5) . ?
Co1 N5 2.071(6) . ?
Co1 N6 2.150(6) . ?
Co2 N7 2.129(5) . ?
Co2 N8 2.050(5) . ?
Co2 N9 2.113(5) . ?
Co2 N10 2.126(5) . ?
Co2 N11 2.040(6) . ?
Co2 N12 2.172(6) . ?
S1 O1 1.448(5) . ?
S1 O2 1.432(5) . ?
S1 O3 1.446(5) . ?
S1 C53 1.827(9) . ?
S2 O4 1.429(5) . ?
S2 O5 1.447(5) . ?
S2 O6 1.448(5) . ?
S2 C54 1.791(9) . ?
S3 O7 1.441(4) . ?
S3 O8 1.439(5) . ?
S3 O9 1.434(6) . ?
S3 C55 1.821(9) . ?
S4 O10 1.424(6) . ?
S4 O11 1.446(6) . ?
S4 O12 1.421(5) . ?
S4 C56 1.772(9) . ?
F1 C23 1.339(9) . ?
F2 C23 1.334(8) . ?
F3 C23 1.326(8) . ?
F4 C24 1.294(8) . ?
F5 C24 1.318(8) . ?
F6 C24 1.326(9) . ?
F7 C52 1.378(13) . ?
F8 C52 1.312(12) . ?
F9 C52 1.385(15) . ?
F10 C51 1.325(8) . ?
F11 C51 1.333(8) . ?
F12 C51 1.322(8) . ?
F13 C53 1.329(9) . ?
F14 C53 1.349(9) . ?
F15 C53 1.316(8) . ?
F16 C54 1.345(9) . ?
F17 C54 1.345(8) . ?
F18 C54 1.331(9) . ?
F19 C55 1.336(9) . ?
F20 C55 1.332(9) . ?
F21 C55 1.310(8) . ?
F22 C56 1.324(10) . ?
F23 C56 1.321(10) . ?
F24 C56 1.349(10) . ?
N1 C1 1.344(8) . ?
N1 C5 1.355(8) . ?
N1S C1S 1.105(10) . ?
N2 C6 1.320(8) . ?
N2 C10 1.353(8) . ?
N2S C3S 1.165(11) . ?
N3 C11 1.353(8) . ?
N3 C15 1.353(8) . ?
N3S C5S 1.112(10) . ?
N4 C16 1.325(8) . ?
N4 C20 1.356(8) . ?
N5 C25 1.135(8) . ?
N6 C27 1.141(8) . ?
N7 C29 1.339(8) . ?
N7 C33 1.358(8) . ?
N8 C34 1.329(8) . ?
N8 C38 1.348(8) . ?
N9 C39 1.336(7) . ?
N9 C43 1.347(8) . ?
N10 C44 1.344(8) . ?
N10 C48 1.360(8) . ?
N11 C57 1.134(8) . ?
N12 C59 1.128(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.361(9) . ?
C1S C2S 1.489(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(9) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.393(9) . ?
C3S C4S 1.481(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(9) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 C6 1.503(9) . ?
C5S C6S 1.475(13) . ?
C6 C7 1.383(9) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.377(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(9) . ?
C10 C21 1.532(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(9) . ?
C13 C14 1.379(9) . ?
C13 C23 1.509(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(9) . ?
C15 C21 1.559(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(9) . ?
C18 C19 1.391(9) . ?
C18 C24 1.496(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.364(9) . ?
C20 C21 1.539(8) . ?
C21 C22 1.541(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 C26 1.449(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.448(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.377(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.357(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(9) . ?
C33 C34 1.495(9) . ?
C34 C35 1.396(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(9) . ?
C38 C49 1.528(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.357(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(9) . ?
C41 C42 1.382(9) . ?
C41 C51 1.498(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(8) . ?
C43 C49 1.549(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.358(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(9) . ?
C46 C47 1.384(9) . ?
C46 C52 1.478(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.364(9) . ?
C48 C49 1.544(9) . ?
C49 C50 1.540(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 F8B 1.44(2) . ?
C52 F8A 1.42(2) . ?
C52 F7B 1.26(2) . ?
C52 F9A 1.219(19) . ?
C52 F7A 1.41(2) . ?
C52 F9B 1.35(3) . ?
C57 C58 1.452(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.472(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

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 Co1 N6 83.6(2) . . ?
N2 Co1 N1 76.4(2) . . ?
N2 Co1 N3 81.1(2) . . ?
N2 Co1 N4 90.4(2) . . ?
N2 Co1 N5 170.97(19) . . ?
N2 Co1 N6 97.2(2) . . ?
N3 Co1 N1 107.88(19) . . ?
N3 Co1 N4 82.0(2) . . ?
N3 Co1 N6 167.5(2) . . ?
N4 Co1 N1 161.7(2) . . ?
N4 Co1 N6 85.7(2) . . ?
N5 Co1 N1 97.1(2) . . ?
N5 Co1 N3 95.3(2) . . ?
N5 Co1 N4 97.3(2) . . ?
N5 Co1 N6 88.1(2) . . ?
N7 Co2 N12 81.5(2) . . ?
N8 Co2 N7 77.4(2) . . ?
N8 Co2 N9 89.6(2) . . ?
N8 Co2 N10 80.9(2) . . ?
N8 Co2 N12 101.3(2) . . ?
N9 Co2 N7 160.4(2) . . ?
N9 Co2 N10 82.8(2) . . ?
N9 Co2 N12 86.9(2) . . ?
N10 Co2 N7 108.94(19) . . ?
N10 Co2 N12 169.52(19) . . ?
N11 Co2 N7 95.9(2) . . ?
N11 Co2 N8 169.5(2) . . ?
N11 Co2 N9 98.9(2) . . ?
N11 Co2 N10 94.0(2) . . ?
N11 Co2 N12 85.4(2) . . ?
O1 S1 C53 102.3(3) . . ?
O2 S1 O1 114.2(3) . . ?
O2 S1 O3 115.0(3) . . ?
O2 S1 C53 104.0(4) . . ?
O3 S1 O1 115.5(3) . . ?
O3 S1 C53 103.4(4) . . ?
O4 S2 O5 113.7(3) . . ?
O4 S2 O6 115.7(3) . . ?
O4 S2 C54 105.6(4) . . ?
O5 S2 O6 114.6(3) . . ?
O5 S2 C54 103.2(3) . . ?
O6 S2 C54 102.0(3) . . ?
O7 S3 C55 103.6(4) . . ?
O8 S3 O7 115.6(3) . . ?
O8 S3 C55 102.7(3) . . ?
O9 S3 O7 113.7(3) . . ?
O9 S3 O8 115.2(3) . . ?
O9 S3 C55 103.8(4) . . ?
O10 S4 O11 111.3(4) . . ?
O10 S4 C56 106.3(4) . . ?
O11 S4 C56 103.6(4) . . ?
O12 S4 O10 115.9(4) . . ?
O12 S4 O11 114.0(4) . . ?
O12 S4 C56 104.5(4) . . ?
C1 N1 Co1 126.6(4) . . ?
C1 N1 C5 118.9(6) . . ?
C5 N1 Co1 113.7(4) . . ?
C6 N2 Co1 116.5(4) . . ?
C6 N2 C10 121.4(5) . . ?
C10 N2 Co1 121.2(4) . . ?
C11 N3 Co1 120.3(4) . . ?
C11 N3 C15 119.3(6) . . ?
C15 N3 Co1 120.3(4) . . ?
C16 N4 Co1 120.0(4) . . ?
C16 N4 C20 118.9(6) . . ?
C20 N4 Co1 120.9(4) . . ?
C25 N5 Co1 170.3(5) . . ?
C27 N6 Co1 167.6(6) . . ?
C29 N7 Co2 127.4(5) . . ?
C29 N7 C33 118.3(6) . . ?
C33 N7 Co2 113.2(4) . . ?
C34 N8 Co2 116.1(4) . . ?
C34 N8 C38 121.7(5) . . ?
C38 N8 Co2 122.1(4) . . ?
C39 N9 Co2 120.2(4) . . ?
C39 N9 C43 118.6(5) . . ?
C43 N9 Co2 121.1(4) . . ?
C44 N10 Co2 119.7(5) . . ?
C44 N10 C48 119.6(6) . . ?
C48 N10 Co2 120.7(4) . . ?
C57 N11 Co2 173.6(6) . . ?
C59 N12 Co2 162.5(6) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(6) . . ?
C2 C1 H1 119.2 . . ?
N1S C1S C2S 176.5(11) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(6) . . ?
C3 C2 H2 119.8 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(7) . . ?
C4 C3 H3 120.5 . . ?
N2S C3S C4S 177.2(11) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.3(6) . . ?
C5 C4 H4 120.8 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N1 C5 C4 121.9(6) . . ?
N1 C5 C6 114.0(6) . . ?
C4 C5 C6 124.0(6) . . ?
N3S C5S C6S 179.5(12) . . ?
N2 C6 C5 113.9(6) . . ?
N2 C6 C7 122.4(6) . . ?
C7 C6 C5 123.4(6) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C6 C7 H7 121.5 . . ?
C8 C7 C6 117.0(7) . . ?
C8 C7 H7 121.5 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(6) . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 118.3(6) . . ?
N2 C10 C21 116.1(5) . . ?
C9 C10 C21 125.5(6) . . ?
N3 C11 H11 118.8 . . ?
N3 C11 C12 122.4(6) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.3(6) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C23 119.2(6) . . ?
C14 C13 C12 120.0(7) . . ?
C14 C13 C23 120.8(7) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(6) . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 120.7(6) . . ?
N3 C15 C21 117.1(6) . . ?
C14 C15 C21 122.2(6) . . ?
N4 C16 H16 117.8 . . ?
N4 C16 C17 124.3(6) . . ?
C17 C16 H16 117.8 . . ?
C16 C17 H17 121.7 . . ?
C16 C17 C18 116.6(6) . . ?
C18 C17 H17 121.7 . . ?
C17 C18 C19 120.0(6) . . ?
C17 C18 C24 119.7(6) . . ?
C19 C18 C24 120.3(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(6) . . ?
C20 C19 H19 120.2 . . ?
N4 C20 C19 120.6(6) . . ?
N4 C20 C21 116.6(5) . . ?
C19 C20 C21 122.8(6) . . ?
C10 C21 C15 109.9(5) . . ?
C10 C21 C20 112.7(5) . . ?
C10 C21 C22 108.7(5) . . ?
C20 C21 C15 105.9(5) . . ?
C20 C21 C22 109.8(5) . . ?
C22 C21 C15 109.8(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F1 C23 C13 111.4(6) . . ?
F2 C23 F1 107.3(6) . . ?
F2 C23 C13 110.6(6) . . ?
F3 C23 F1 107.4(6) . . ?
F3 C23 F2 106.7(6) . . ?
F3 C23 C13 113.1(6) . . ?
F4 C24 F5 107.1(6) . . ?
F4 C24 F6 105.4(7) . . ?
F4 C24 C18 112.9(7) . . ?
F5 C24 F6 105.2(7) . . ?
F5 C24 C18 112.1(6) . . ?
F6 C24 C18 113.6(6) . . ?
N5 C25 C26 179.2(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 C28 179.0(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C29 H29 119.0 . . ?
N7 C29 C30 122.0(7) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(6) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.3(7) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 120.9 . . ?
C33 C32 C31 118.2(6) . . ?
C33 C32 H32 120.9 . . ?
N7 C33 C32 122.3(6) . . ?
N7 C33 C34 114.0(6) . . ?
C32 C33 C34 123.6(6) . . ?
N8 C34 C33 115.1(6) . . ?
N8 C34 C35 121.9(6) . . ?
C35 C34 C33 122.9(6) . . ?
C34 C35 H35 122.0 . . ?
C36 C35 C34 116.1(7) . . ?
C36 C35 H35 122.0 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(7) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
N8 C38 C37 118.1(6) . . ?
N8 C38 C49 116.6(5) . . ?
C37 C38 C49 125.2(6) . . ?
N9 C39 H39 117.8 . . ?
N9 C39 C40 124.4(6) . . ?
C40 C39 H39 117.8 . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.1(6) . . ?
C41 C40 H40 121.4 . . ?
C40 C41 C51 119.4(6) . . ?
C42 C41 C40 120.2(6) . . ?
C42 C41 C51 120.5(6) . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.8(6) . . ?
C43 C42 H42 120.6 . . ?
N9 C43 C42 120.9(6) . . ?
N9 C43 C49 116.9(5) . . ?
C42 C43 C49 122.0(6) . . ?
N10 C44 H44 118.7 . . ?
N10 C44 C45 122.5(6) . . ?
C45 C44 H44 118.7 . . ?
C44 C45 H45 120.7 . . ?
C44 C45 C46 118.6(6) . . ?
C46 C45 H45 120.7 . . ?
C45 C46 C47 118.8(7) . . ?
C45 C46 C52 120.1(6) . . ?
C47 C46 C52 121.2(6) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.8(6) . . ?
C48 C47 H47 119.6 . . ?
N10 C48 C47 119.6(6) . . ?
N10 C48 C49 116.6(6) . . ?
C47 C48 C49 123.8(6) . . ?
C38 C49 C43 111.8(5) . . ?
C38 C49 C48 109.3(5) . . ?
C38 C49 C50 108.4(5) . . ?
C48 C49 C43 107.4(5) . . ?
C50 C49 C43 110.1(5) . . ?
C50 C49 C48 109.9(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F10 C51 F11 105.1(6) . . ?
F10 C51 C41 111.6(6) . . ?
F11 C51 C41 112.2(6) . . ?
F12 C51 F10 106.2(6) . . ?
F12 C51 F11 107.5(7) . . ?
F12 C51 C41 113.6(5) . . ?
F7 C52 F9 101.0(9) . . ?
F7 C52 C46 114.8(7) . . ?
F7 C52 F8B 131.5(11) . . ?
F7 C52 F8A 76.7(10) . . ?
F7 C52 F7A 27.3(8) . . ?
F8 C52 F7 105.4(9) . . ?
F8 C52 F9 105.2(8) . . ?
F8 C52 C46 116.2(8) . . ?
F8 C52 F8B 34.2(9) . . ?
F8 C52 F8A 37.6(8) . . ?
F8 C52 F7A 125.3(12) . . ?
F8 C52 F9B 122.7(11) . . ?
F9 C52 C46 112.8(8) . . ?
F9 C52 F8B 78.1(10) . . ?
F9 C52 F8A 135.0(10) . . ?
F9 C52 F7A 77.6(11) . . ?
F8B C52 C46 109.7(10) . . ?
F8A C52 C46 108.5(10) . . ?
F8A C52 F8B 71.7(13) . . ?
F7B C52 F7 36.6(10) . . ?
F7B C52 F8 74.9(12) . . ?
F7B C52 F9 128.8(13) . . ?
F7B C52 C46 112.2(10) . . ?
F7B C52 F8B 108.1(14) . . ?
F7B C52 F8A 40.9(10) . . ?
F7B C52 F7A 63.8(13) . . ?
F7B C52 F9B 116.1(15) . . ?
F9A C52 F7 125.3(13) . . ?
F9A C52 F8 71.6(12) . . ?
F9A C52 F9 37.3(11) . . ?
F9A C52 C46 114.6(11) . . ?
F9A C52 F8B 41.0(10) . . ?
F9A C52 F8A 108.0(14) . . ?
F9A C52 F7B 130.7(14) . . ?
F9A C52 F7A 110.0(15) . . ?
F9A C52 F9B 59.4(13) . . ?
F7A C52 C46 112.0(10) . . ?
F7A C52 F8B 137.3(13) . . ?
F7A C52 F8A 103.1(13) . . ?
F9B C52 F7 82.6(11) . . ?
F9B C52 F9 22.3(9) . . ?
F9B C52 C46 110.2(12) . . ?
F9B C52 F8B 99.7(12) . . ?
F9B C52 F8A 141.0(15) . . ?
F9B C52 F7A 57.0(12) . . ?
F13 C53 S1 110.9(6) . . ?
F13 C53 F14 107.1(7) . . ?
F14 C53 S1 110.5(5) . . ?
F15 C53 S1 112.8(6) . . ?
F15 C53 F13 107.7(6) . . ?
F15 C53 F14 107.6(7) . . ?
F16 C54 S2 113.3(6) . . ?
F16 C54 F17 105.1(7) . . ?
F17 C54 S2 112.9(5) . . ?
F18 C54 S2 111.8(6) . . ?
F18 C54 F16 106.2(6) . . ?
F18 C54 F17 107.0(6) . . ?
F19 C55 S3 110.1(6) . . ?
F20 C55 S3 110.7(6) . . ?
F20 C55 F19 108.6(7) . . ?
F21 C55 S3 111.6(5) . . ?
F21 C55 F19 106.6(7) . . ?
F21 C55 F20 109.0(7) . . ?
F22 C56 S4 112.5(7) . . ?
F22 C56 F24 105.1(8) . . ?
F23 C56 S4 110.3(7) . . ?
F23 C56 F22 108.8(7) . . ?
F23 C56 F24 109.2(8) . . ?
F24 C56 S4 110.8(6) . . ?
N11 C57 C58 178.9(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N12 C59 C60 178.5(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
Co1 N1 C1 C2 -169.7(4) . . . . ?
Co1 N1 C5 C4 170.4(5) . . . . ?
Co1 N1 C5 C6 -12.8(6) . . . . ?
Co1 N2 C6 C5 21.2(6) . . . . ?
Co1 N2 C6 C7 -164.8(5) . . . . ?
Co1 N2 C10 C9 163.3(4) . . . . ?
Co1 N2 C10 C21 -20.4(7) . . . . ?
Co1 N3 C11 C12 -177.1(5) . . . . ?
Co1 N3 C15 C14 177.9(5) . . . . ?
Co1 N3 C15 C21 -2.7(7) . . . . ?
Co1 N4 C16 C17 -176.1(5) . . . . ?
Co1 N4 C20 C19 177.3(5) . . . . ?
Co1 N4 C20 C21 -1.2(8) . . . . ?
Co1 N5 C25 C26 33(71) . . . . ?
Co1 N6 C27 C28 -40(50) . . . . ?
Co2 N7 C29 C30 165.9(5) . . . . ?
Co2 N7 C33 C32 -168.3(5) . . . . ?
Co2 N7 C33 C34 13.6(6) . . . . ?
Co2 N8 C34 C33 -16.8(7) . . . . ?
Co2 N8 C34 C35 166.4(5) . . . . ?
Co2 N8 C38 C37 -167.8(4) . . . . ?
Co2 N8 C38 C49 15.1(7) . . . . ?
Co2 N9 C39 C40 176.3(5) . . . . ?
Co2 N9 C43 C42 -175.7(5) . . . . ?
Co2 N9 C43 C49 -0.7(8) . . . . ?
Co2 N10 C44 C45 178.4(5) . . . . ?
Co2 N10 C48 C47 -179.3(4) . . . . ?
Co2 N10 C48 C49 0.4(7) . . . . ?
Co2 N11 C57 C58 132(44) . . . . ?
Co2 N12 C59 C60 24(29) . . . . ?
O1 S1 C53 F13 61.9(6) . . . . ?
O1 S1 C53 F14 -179.4(6) . . . . ?
O1 S1 C53 F15 -59.0(6) . . . . ?
O2 S1 C53 F13 -179.0(5) . . . . ?
O2 S1 C53 F14 -60.3(7) . . . . ?
O2 S1 C53 F15 60.2(6) . . . . ?
O3 S1 C53 F13 -58.5(6) . . . . ?
O3 S1 C53 F14 60.2(7) . . . . ?
O3 S1 C53 F15 -179.3(5) . . . . ?
O4 S2 C54 F16 63.5(6) . . . . ?
O4 S2 C54 F17 -55.8(7) . . . . ?
O4 S2 C54 F18 -176.6(5) . . . . ?
O5 S2 C54 F16 -176.9(5) . . . . ?
O5 S2 C54 F17 63.8(7) . . . . ?
O5 S2 C54 F18 -56.9(6) . . . . ?
O6 S2 C54 F16 -57.8(6) . . . . ?
O6 S2 C54 F17 -177.1(6) . . . . ?
O6 S2 C54 F18 62.2(6) . . . . ?
O7 S3 C55 F19 61.7(6) . . . . ?
O7 S3 C55 F20 -178.2(5) . . . . ?
O7 S3 C55 F21 -56.5(7) . . . . ?
O8 S3 C55 F19 -59.0(6) . . . . ?
O8 S3 C55 F20 61.2(6) . . . . ?
O8 S3 C55 F21 -177.2(6) . . . . ?
O9 S3 C55 F19 -179.3(5) . . . . ?
O9 S3 C55 F20 -59.2(6) . . . . ?
O9 S3 C55 F21 62.5(7) . . . . ?
O10 S4 C56 F22 57.7(8) . . . . ?
O10 S4 C56 F23 -63.9(8) . . . . ?
O10 S4 C56 F24 175.1(7) . . . . ?
O11 S4 C56 F22 -59.6(8) . . . . ?
O11 S4 C56 F23 178.7(7) . . . . ?
O11 S4 C56 F24 57.7(8) . . . . ?
O12 S4 C56 F22 -179.3(7) . . . . ?
O12 S4 C56 F23 59.1(7) . . . . ?
O12 S4 C56 F24 -61.9(8) . . . . ?
N1 Co1 N2 C6 -21.6(4) . . . . ?
N1 Co1 N2 C10 169.1(5) . . . . ?
N1 Co1 N3 C11 61.9(5) . . . . ?
N1 Co1 N3 C15 -117.0(5) . . . . ?
N1 Co1 N4 C16 -106.9(7) . . . . ?
N1 Co1 N4 C20 78.6(8) . . . . ?
N1 Co1 N5 C25 103(3) . . . . ?
N1 Co1 N6 C27 -154(3) . . . . ?
N1 C1 C2 C3 1.1(10) . . . . ?
N1 C5 C6 N2 -4.8(8) . . . . ?
N1 C5 C6 C7 -178.8(6) . . . . ?
N2 Co1 N1 C1 -172.4(5) . . . . ?
N2 Co1 N1 C5 18.1(4) . . . . ?
N2 Co1 N3 C11 134.4(5) . . . . ?
N2 Co1 N3 C15 -44.6(5) . . . . ?
N2 Co1 N4 C16 -150.1(5) . . . . ?
N2 Co1 N4 C20 35.4(5) . . . . ?
N2 Co1 N5 C25 146(3) . . . . ?
N2 Co1 N6 C27 131(3) . . . . ?
N2 C6 C7 C8 0.5(9) . . . . ?
N2 C10 C21 C15 -47.5(7) . . . . ?
N2 C10 C21 C20 70.4(6) . . . . ?
N2 C10 C21 C22 -167.7(5) . . . . ?
N3 Co1 N1 C1 -96.7(5) . . . . ?
N3 Co1 N1 C5 93.8(4) . . . . ?
N3 Co1 N2 C6 -132.6(4) . . . . ?
N3 Co1 N2 C10 58.1(4) . . . . ?
N3 Co1 N4 C16 128.9(5) . . . . ?
N3 Co1 N4 C20 -45.5(5) . . . . ?
N3 Co1 N5 C25 -148(3) . . . . ?
N3 Co1 N6 C27 50(3) . . . . ?
N3 C11 C12 C13 -1.5(10) . . . . ?
N3 C15 C21 C10 60.2(7) . . . . ?
N3 C15 C21 C20 -61.8(7) . . . . ?
N3 C15 C21 C22 179.8(5) . . . . ?
N4 Co1 N1 C1 142.8(6) . . . . ?
N4 Co1 N1 C5 -26.7(9) . . . . ?
N4 Co1 N2 C6 145.6(4) . . . . ?
N4 Co1 N2 C10 -23.7(5) . . . . ?
N4 Co1 N3 C11 -133.9(5) . . . . ?
N4 Co1 N3 C15 47.1(5) . . . . ?
N4 Co1 N5 C25 -66(3) . . . . ?
N4 Co1 N6 C27 41(3) . . . . ?
N4 C16 C17 C18 -0.1(11) . . . . ?
N4 C20 C21 C10 -56.6(7) . . . . ?
N4 C20 C21 C15 63.7(7) . . . . ?
N4 C20 C21 C22 -177.9(6) . . . . ?
N5 Co1 N1 C1 1.2(5) . . . . ?
N5 Co1 N1 C5 -168.3(4) . . . . ?
N5 Co1 N2 C6 -66.1(15) . . . . ?
N5 Co1 N2 C10 124.6(13) . . . . ?
N5 Co1 N3 C11 -37.3(5) . . . . ?
N5 Co1 N3 C15 143.8(5) . . . . ?
N5 Co1 N4 C16 34.6(5) . . . . ?
N5 Co1 N4 C20 -139.8(5) . . . . ?
N5 Co1 N6 C27 -56(3) . . . . ?
N6 Co1 N1 C1 88.5(5) . . . . ?
N6 Co1 N1 C5 -81.0(4) . . . . ?
N6 Co1 N2 C6 59.9(4) . . . . ?
N6 Co1 N2 C10 -109.3(5) . . . . ?
N6 Co1 N3 C11 -142.6(9) . . . . ?
N6 Co1 N3 C15 38.4(12) . . . . ?
N6 Co1 N4 C16 -52.9(5) . . . . ?
N6 Co1 N4 C20 132.6(5) . . . . ?
N6 Co1 N5 C25 20(3) . . . . ?
N7 Co2 N8 C34 18.4(4) . . . . ?
N7 Co2 N8 C38 -166.7(5) . . . . ?
N7 Co2 N9 C39 100.8(7) . . . . ?
N7 Co2 N9 C43 -83.2(8) . . . . ?
N7 Co2 N10 C44 -62.3(5) . . . . ?
N7 Co2 N10 C48 118.9(5) . . . . ?
N7 Co2 N11 C57 -84(5) . . . . ?
N7 Co2 N12 C59 91.8(18) . . . . ?
N7 C29 C30 C31 0.5(10) . . . . ?
N7 C33 C34 N8 1.5(8) . . . . ?
N7 C33 C34 C35 178.3(6) . . . . ?
N8 Co2 N7 C29 175.0(6) . . . . ?
N8 Co2 N7 C33 -17.1(4) . . . . ?
N8 Co2 N9 C39 148.4(5) . . . . ?
N8 Co2 N9 C43 -35.6(5) . . . . ?
N8 Co2 N10 C44 -135.4(5) . . . . ?
N8 Co2 N10 C48 45.7(5) . . . . ?
N8 Co2 N11 C57 -133(5) . . . . ?
N8 Co2 N12 C59 167.0(18) . . . . ?
N8 C34 C35 C36 3.6(9) . . . . ?
N8 C38 C49 C43 -66.9(7) . . . . ?
N8 C38 C49 C48 51.9(7) . . . . ?
N8 C38 C49 C50 171.5(5) . . . . ?
N9 Co2 N7 C29 -135.8(6) . . . . ?
N9 Co2 N7 C33 32.1(8) . . . . ?
N9 Co2 N8 C34 -146.9(4) . . . . ?
N9 Co2 N8 C38 28.0(5) . . . . ?
N9 Co2 N10 C44 133.8(5) . . . . ?
N9 Co2 N10 C48 -45.0(5) . . . . ?
N9 Co2 N11 C57 83(5) . . . . ?
N9 Co2 N12 C59 -104.1(18) . . . . ?
N9 C39 C40 C41 0.4(11) . . . . ?
N9 C43 C49 C38 57.7(7) . . . . ?
N9 C43 C49 C48 -62.2(7) . . . . ?
N9 C43 C49 C50 178.2(6) . . . . ?
N10 Co2 N7 C29 99.5(5) . . . . ?
N10 Co2 N7 C33 -92.7(4) . . . . ?
N10 Co2 N8 C34 130.3(5) . . . . ?
N10 Co2 N8 C38 -54.8(5) . . . . ?
N10 Co2 N9 C39 -130.7(5) . . . . ?
N10 Co2 N9 C43 45.2(5) . . . . ?
N10 Co2 N11 C57 167(5) . . . . ?
N10 Co2 N12 C59 -92(2) . . . . ?
N10 C44 C45 C46 2.1(10) . . . . ?
N10 C48 C49 C38 -59.6(7) . . . . ?
N10 C48 C49 C43 61.9(7) . . . . ?
N10 C48 C49 C50 -178.3(5) . . . . ?
N11 Co2 N7 C29 3.2(6) . . . . ?
N11 Co2 N7 C33 171.1(4) . . . . ?
N11 Co2 N8 C34 69.0(14) . . . . ?
N11 Co2 N8 C38 -116.1(12) . . . . ?
N11 Co2 N9 C39 -37.8(5) . . . . ?
N11 Co2 N9 C43 138.2(5) . . . . ?
N11 Co2 N10 C44 35.3(5) . . . . ?
N11 Co2 N10 C48 -143.5(5) . . . . ?
N11 Co2 N12 C59 -4.8(18) . . . . ?
N12 Co2 N7 C29 -81.3(5) . . . . ?
N12 Co2 N7 C33 86.6(4) . . . . ?
N12 Co2 N8 C34 -60.1(5) . . . . ?
N12 Co2 N8 C38 114.8(5) . . . . ?
N12 Co2 N9 C39 47.1(5) . . . . ?
N12 Co2 N9 C43 -136.9(5) . . . . ?
N12 Co2 N10 C44 121.9(11) . . . . ?
N12 Co2 N10 C48 -57.0(13) . . . . ?
N12 Co2 N11 C57 -3(5) . . . . ?
C1 N1 C5 C4 0.0(9) . . . . ?
C1 N1 C5 C6 176.7(5) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C3 C4 C5 N1 0.2(9) . . . . ?
C3 C4 C5 C6 -176.2(5) . . . . ?
C4 C5 C6 N2 171.9(6) . . . . ?
C4 C5 C6 C7 -2.1(10) . . . . ?
C5 N1 C1 C2 -0.6(9) . . . . ?
C5 C6 C7 C8 174.0(6) . . . . ?
C6 N2 C10 C9 -5.4(8) . . . . ?
C6 N2 C10 C21 170.9(5) . . . . ?
C6 C7 C8 C9 -4.3(9) . . . . ?
C7 C8 C9 C10 3.3(10) . . . . ?
C8 C9 C10 N2 1.5(9) . . . . ?
C8 C9 C10 C21 -174.4(6) . . . . ?
C9 C10 C21 C15 128.5(6) . . . . ?
C9 C10 C21 C20 -113.6(6) . . . . ?
C9 C10 C21 C22 8.3(8) . . . . ?
C10 N2 C6 C5 -169.6(5) . . . . ?
C10 N2 C6 C7 4.5(9) . . . . ?
C11 N3 C15 C14 -1.1(9) . . . . ?
C11 N3 C15 C21 178.4(5) . . . . ?
C11 C12 C13 C14 0.2(10) . . . . ?
C11 C12 C13 C23 178.0(6) . . . . ?
C12 C13 C14 C15 0.6(10) . . . . ?
C12 C13 C23 F1 53.7(8) . . . . ?
C12 C13 C23 F2 -65.6(9) . . . . ?
C12 C13 C23 F3 174.8(6) . . . . ?
C13 C14 C15 N3 -0.1(10) . . . . ?
C13 C14 C15 C21 -179.6(6) . . . . ?
C14 C13 C23 F1 -128.5(7) . . . . ?
C14 C13 C23 F2 112.2(7) . . . . ?
C14 C13 C23 F3 -7.4(10) . . . . ?
C14 C15 C21 C10 -120.3(6) . . . . ?
C14 C15 C21 C20 117.7(6) . . . . ?
C14 C15 C21 C22 -0.8(8) . . . . ?
C15 N3 C11 C12 1.9(9) . . . . ?
C16 N4 C20 C19 2.8(9) . . . . ?
C16 N4 C20 C21 -175.7(6) . . . . ?
C16 C17 C18 C19 0.5(10) . . . . ?
C16 C17 C18 C24 -177.9(6) . . . . ?
C17 C18 C19 C20 0.7(10) . . . . ?
C17 C18 C24 F4 82.0(9) . . . . ?
C17 C18 C24 F5 -39.0(10) . . . . ?
C17 C18 C24 F6 -158.1(7) . . . . ?
C18 C19 C20 N4 -2.4(10) . . . . ?
C18 C19 C20 C21 176.0(6) . . . . ?
C19 C18 C24 F4 -96.4(9) . . . . ?
C19 C18 C24 F5 142.6(7) . . . . ?
C19 C18 C24 F6 23.5(10) . . . . ?
C19 C20 C21 C10 125.0(6) . . . . ?
C19 C20 C21 C15 -114.8(6) . . . . ?
C19 C20 C21 C22 3.7(9) . . . . ?
C20 N4 C16 C17 -1.5(10) . . . . ?
C23 C13 C14 C15 -177.2(6) . . . . ?
C24 C18 C19 C20 179.1(6) . . . . ?
C29 N7 C33 C32 0.8(9) . . . . ?
C29 N7 C33 C34 -177.3(5) . . . . ?
C29 C30 C31 C32 1.0(10) . . . . ?
C30 C31 C32 C33 -1.5(9) . . . . ?
C31 C32 C33 N7 0.7(9) . . . . ?
C31 C32 C33 C34 178.6(6) . . . . ?
C32 C33 C34 N8 -176.6(6) . . . . ?
C32 C33 C34 C35 0.2(10) . . . . ?
C33 N7 C29 C30 -1.4(9) . . . . ?
C33 C34 C35 C36 -173.0(6) . . . . ?
C34 N8 C38 C37 6.8(9) . . . . ?
C34 N8 C38 C49 -170.3(5) . . . . ?
C34 C35 C36 C37 2.7(9) . . . . ?
C35 C36 C37 C38 -4.2(10) . . . . ?
C36 C37 C38 N8 -0.5(9) . . . . ?
C36 C37 C38 C49 176.4(6) . . . . ?
C37 C38 C49 C43 116.2(6) . . . . ?
C37 C38 C49 C48 -125.0(6) . . . . ?
C37 C38 C49 C50 -5.3(8) . . . . ?
C38 N8 C34 C33 168.3(5) . . . . ?
C38 N8 C34 C35 -8.5(9) . . . . ?
C39 N9 C43 C42 0.3(9) . . . . ?
C39 N9 C43 C49 175.3(6) . . . . ?
C39 C40 C41 C42 -1.8(10) . . . . ?
C39 C40 C41 C51 178.9(6) . . . . ?
C40 C41 C42 C43 2.4(10) . . . . ?
C40 C41 C51 F10 -73.4(9) . . . . ?
C40 C41 C51 F11 44.4(9) . . . . ?
C40 C41 C51 F12 166.6(7) . . . . ?
C41 C42 C43 N9 -1.6(10) . . . . ?
C41 C42 C43 C49 -176.4(6) . . . . ?
C42 C41 C51 F10 107.3(7) . . . . ?
C42 C41 C51 F11 -135.0(7) . . . . ?
C42 C41 C51 F12 -12.8(10) . . . . ?
C42 C43 C49 C38 -127.4(6) . . . . ?
C42 C43 C49 C48 112.7(7) . . . . ?
C42 C43 C49 C50 -6.9(9) . . . . ?
C43 N9 C39 C40 0.3(10) . . . . ?
C44 N10 C48 C47 1.9(9) . . . . ?
C44 N10 C48 C49 -178.4(5) . . . . ?
C44 C45 C46 C47 -0.6(10) . . . . ?
C44 C45 C46 C52 -179.4(7) . . . . ?
C45 C46 C47 C48 -0.1(10) . . . . ?
C45 C46 C52 F7 -161.0(8) . . . . ?
C45 C46 C52 F8 -37.5(11) . . . . ?
C45 C46 C52 F9 84.1(10) . . . . ?
C45 C46 C52 F8B -0.9(14) . . . . ?
C45 C46 C52 F8A -77.5(13) . . . . ?
C45 C46 C52 F7B -121.0(14) . . . . ?
C45 C46 C52 F9A 43.2(17) . . . . ?
C45 C46 C52 F7A 169.4(11) . . . . ?
C45 C46 C52 F9B 107.9(12) . . . . ?
C46 C47 C48 N10 -0.5(10) . . . . ?
C46 C47 C48 C49 179.8(6) . . . . ?
C47 C46 C52 F7 20.2(11) . . . . ?
C47 C46 C52 F8 143.8(9) . . . . ?
C47 C46 C52 F9 -94.6(9) . . . . ?
C47 C46 C52 F8B -179.6(12) . . . . ?
C47 C46 C52 F8A 103.8(13) . . . . ?
C47 C46 C52 F7B 60.2(16) . . . . ?
C47 C46 C52 F9A -135.5(15) . . . . ?
C47 C46 C52 F7A -9.4(13) . . . . ?
C47 C46 C52 F9B -70.9(12) . . . . ?
C47 C48 C49 C38 120.1(7) . . . . ?
C47 C48 C49 C43 -118.4(7) . . . . ?
C47 C48 C49 C50 1.4(9) . . . . ?
C48 N10 C44 C45 -2.7(10) . . . . ?
C51 C41 C42 C43 -178.3(6) . . . . ?
C52 C46 C47 C48 178.6(6) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 976584'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4
_audit_creation_date             2013-07-21
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            '[Co(bpyPY2OH)(MeCN)(OTf)](OTf)'
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H19 Co F3 N5 O4 S, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C27 H22 Co F6 N6 O7 S2'
_chemical_formula_weight         779.56
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.3555(5)
_cell_length_b                   13.6865(8)
_cell_length_c                   15.1917(8)
_cell_angle_alpha                116.451(2)
_cell_angle_beta                 94.117(2)
_cell_angle_gamma                90.678(3)
_cell_volume                     1549.54(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3754
_cell_measurement_theta_min      2.4468
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_correction_T_min  0.8594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41127
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.50
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_number_gt                5284
_reflns_number_total             5703
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  OLEX2


_refine_diff_density_max         0.434
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1182
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: N1S(0.5) N2S(0.5) C1S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5)
 C3S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7A), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19)
3.b Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C23(H23A,H23B,H23C)
3.c Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.43535(3) 0.554224(18) 0.264641(16) 0.00994(11) Uani 1 1 d . . .
S1 S 0.07539(5) 0.67521(3) 0.29326(3) 0.01121(13) Uani 1 1 d . . .
S2 S 0.59443(6) 0.03694(4) 0.30322(3) 0.01808(14) Uani 1 1 d . . .
F1 F 0.10795(14) 0.88919(9) 0.36929(9) 0.0271(3) Uani 1 1 d . . .
F2 F -0.09898(14) 0.81630(10) 0.26453(9) 0.0267(3) Uani 1 1 d . . .
F3 F 0.13740(15) 0.80448(10) 0.21355(9) 0.0283(3) Uani 1 1 d . . .
F4 F 0.71282(16) 0.15360(10) 0.48466(8) 0.0324(3) Uani 1 1 d . . .
F5 F 0.81817(15) 0.19624(10) 0.37944(9) 0.0304(3) Uani 1 1 d . . .
F6 F 0.88263(15) 0.04988(10) 0.39023(10) 0.0351(3) Uani 1 1 d . . .
O1 O 0.24747(14) 0.67256(10) 0.31299(9) 0.0141(3) Uani 1 1 d . . .
O2 O 0.01214(15) 0.59418(10) 0.19657(9) 0.0165(3) Uani 1 1 d . . .
O3 O -0.01664(15) 0.68793(11) 0.37391(9) 0.0177(3) Uani 1 1 d . . .
O4 O 0.47698(17) 0.12104(12) 0.32530(11) 0.0248(3) Uani 1 1 d . . .
O5 O 0.65841(18) 0.00298(12) 0.20932(10) 0.0281(4) Uani 1 1 d . . .
O6 O 0.55133(18) -0.04798(12) 0.32954(11) 0.0281(4) Uani 1 1 d . . .
O7 O 0.35019(15) 0.19891(10) 0.20392(9) 0.0155(3) Uani 1 1 d . . .
H7 H 0.3965 0.1853 0.2479 0.023 Uiso 1 1 calc R . .
N1 N 0.42838(17) 0.60370(12) 0.15001(11) 0.0125(3) Uani 1 1 d . . .
N1S N 0.1486(7) 0.9308(5) -0.0018(5) 0.0500(16) Uani 0.50 1 d P A -1
N2 N 0.31743(16) 0.42237(12) 0.14408(10) 0.0103(3) Uani 1 1 d . . .
N2S N 0.2088(8) 0.9178(5) 0.0313(5) 0.0403(13) Uani 0.50 1 d P A 1
N3 N 0.33941(17) 0.49345(12) 0.35769(11) 0.0133(3) Uani 1 1 d . . .
N4 N 0.60732(17) 0.43741(12) 0.24748(11) 0.0120(3) Uani 1 1 d . . .
N5 N 0.57732(18) 0.68771(13) 0.36911(11) 0.0154(3) Uani 1 1 d . . .
C1 C 0.4911(2) 0.69879(15) 0.15823(14) 0.0162(4) Uani 1 1 d . . .
H1 H 0.5660 0.7406 0.2129 0.019 Uiso 1 1 calc R . .
C1S C 0.2830(7) 0.9558(4) 0.0031(4) 0.0365(12) Uani 0.50 1 d P A -1
C2 C 0.4507(2) 0.73800(16) 0.09034(14) 0.0190(4) Uani 1 1 d . . .
H2 H 0.4988 0.8047 0.0976 0.023 Uiso 1 1 calc R . .
C2S C 0.4505(5) 0.9880(4) 0.0040(3) 0.0295(11) Uani 0.50 1 d P A -1
H2SA H 0.4975 0.9325 -0.0536 0.044 Uiso 0.50 1 calc PR A -1
H2SB H 0.5105 0.9949 0.0644 0.044 Uiso 0.50 1 calc PR A -1
H2SC H 0.4559 1.0584 0.0016 0.044 Uiso 0.50 1 calc PR A -1
C3 C 0.3391(2) 0.67838(15) 0.01167(14) 0.0189(4) Uani 1 1 d . . .
H3 H 0.3077 0.7046 -0.0350 0.023 Uiso 1 1 calc R . .
C3S C 0.1540(6) 0.9669(4) 0.1031(4) 0.0350(11) Uani 0.50 1 d P A 1
C4 C 0.2735(2) 0.57985(15) 0.00157(14) 0.0161(4) Uani 1 1 d . . .
H4 H 0.1979 0.5373 -0.0525 0.019 Uiso 1 1 calc R . .
C4S C 0.0818(5) 1.0259(4) 0.1947(4) 0.0303(10) Uani 0.50 1 d P A 1
H4SA H -0.0307 1.0001 0.1867 0.045 Uiso 0.50 1 calc PR A 1
H4SB H 0.0870 1.1041 0.2127 0.045 Uiso 0.50 1 calc PR A 1
H4SC H 0.1401 1.0134 0.2468 0.045 Uiso 0.50 1 calc PR A 1
C5 C 0.3205(2) 0.54467(14) 0.07212(13) 0.0115(4) Uani 1 1 d . . .
C6 C 0.2608(2) 0.43984(15) 0.06723(13) 0.0123(4) Uani 1 1 d . . .
C7 C 0.1633(2) 0.36146(15) -0.01049(14) 0.0167(4) Uani 1 1 d . . .
H7A H 0.1206 0.3751 -0.0634 0.020 Uiso 1 1 calc R . .
C8 C 0.1295(2) 0.26264(16) -0.00911(14) 0.0201(4) Uani 1 1 d . . .
H8 H 0.0602 0.2087 -0.0606 0.024 Uiso 1 1 calc R . .
C9 C 0.1961(2) 0.24226(15) 0.06674(14) 0.0175(4) Uani 1 1 d . . .
H9 H 0.1769 0.1739 0.0671 0.021 Uiso 1 1 calc R . .
C10 C 0.2920(2) 0.32472(14) 0.14239(13) 0.0112(4) Uani 1 1 d . . .
C11 C 0.2938(2) 0.56190(16) 0.44690(13) 0.0166(4) Uani 1 1 d . . .
H11 H 0.3091 0.6383 0.4686 0.020 Uiso 1 1 calc R . .
C12 C 0.2259(2) 0.52640(16) 0.50824(14) 0.0192(4) Uani 1 1 d . . .
H12 H 0.1967 0.5771 0.5712 0.023 Uiso 1 1 calc R . .
C13 C 0.2013(2) 0.41486(17) 0.47573(14) 0.0199(4) Uani 1 1 d . . .
H13 H 0.1517 0.3876 0.5153 0.024 Uiso 1 1 calc R . .
C14 C 0.2503(2) 0.34361(16) 0.38444(14) 0.0170(4) Uani 1 1 d . . .
H14 H 0.2359 0.2669 0.3611 0.020 Uiso 1 1 calc R . .
C15 C 0.3201(2) 0.38519(14) 0.32791(13) 0.0114(4) Uani 1 1 d . . .
C16 C 0.7643(2) 0.46351(16) 0.25001(13) 0.0148(4) Uani 1 1 d . . .
H16 H 0.7956 0.5364 0.2644 0.018 Uiso 1 1 calc R . .
C17 C 0.8807(2) 0.38835(17) 0.23250(14) 0.0185(4) Uani 1 1 d . . .
H17 H 0.9903 0.4087 0.2340 0.022 Uiso 1 1 calc R . .
C18 C 0.8353(2) 0.28263(17) 0.21260(14) 0.0199(4) Uani 1 1 d . . .
H18 H 0.9136 0.2292 0.1999 0.024 Uiso 1 1 calc R . .
C19 C 0.6738(2) 0.25501(16) 0.21138(14) 0.0177(4) Uani 1 1 d . . .
H19 H 0.6405 0.1830 0.1987 0.021 Uiso 1 1 calc R . .
C20 C 0.5628(2) 0.33473(14) 0.22898(12) 0.0126(4) Uani 1 1 d . . .
C21 C 0.3810(2) 0.30909(14) 0.22711(13) 0.0113(4) Uani 1 1 d . . .
C22 C 0.6403(2) 0.76858(16) 0.42210(14) 0.0149(4) Uani 1 1 d . . .
C23 C 0.7220(2) 0.87301(16) 0.48959(14) 0.0199(4) Uani 1 1 d . . .
H23A H 0.6965 0.9278 0.4664 0.030 Uiso 1 1 calc R . .
H23B H 0.8384 0.8646 0.4920 0.030 Uiso 1 1 calc R . .
H23C H 0.6861 0.8968 0.5557 0.030 Uiso 1 1 calc R . .
C24 C 0.0549(2) 0.80379(15) 0.28515(14) 0.0172(4) Uani 1 1 d . . .
C25 C 0.7614(2) 0.11255(16) 0.39392(15) 0.0215(4) Uani 1 1 d . . .


_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 2.1892(12) . ?
Co1 N1 2.1287(15) . ?
Co1 N2 2.0823(14) . ?
Co1 N3 2.1277(15) . ?
Co1 N4 2.1038(15) . ?
Co1 N5 2.0878(16) . ?
S1 O1 1.4517(13) . ?
S1 O2 1.4458(13) . ?
S1 O3 1.4392(13) . ?
S1 C24 1.8272(19) . ?
S2 O4 1.4595(15) . ?
S2 O5 1.4358(15) . ?
S2 O6 1.4372(15) . ?
S2 C25 1.826(2) . ?
F1 C24 1.331(2) . ?
F2 C24 1.332(2) . ?
F3 C24 1.333(2) . ?
F4 C25 1.333(2) . ?
F5 C25 1.346(2) . ?
F6 C25 1.323(2) . ?
O7 H7 0.8400 . ?
O7 C21 1.403(2) . ?
N1 C1 1.347(2) . ?
N1 C5 1.357(2) . ?
N1S N2S 0.764(6) . ?
N1S C1S 1.157(8) . ?
N1S C3S 1.440(9) . ?
N2 C6 1.348(2) . ?
N2 C10 1.339(2) . ?
N2S C1S 1.032(8) . ?
N2S C3S 1.130(8) . ?
N3 C11 1.346(2) . ?
N3 C15 1.346(2) . ?
N4 C16 1.349(2) . ?
N4 C20 1.346(2) . ?
N5 C22 1.132(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(3) . ?
C1S C2S 1.460(7) . ?
C1S C3S 1.877(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C3S C4S 1.443(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 C6 1.482(3) . ?
C6 C7 1.386(3) . ?
C7 H7A 0.9500 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 C21 1.539(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(3) . ?
C15 C21 1.547(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C20 C21 1.550(2) . ?
C22 C23 1.460(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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 Co1 O1 80.56(5) . . ?
N2 Co1 O1 102.40(5) . . ?
N2 Co1 N1 76.25(5) . . ?
N2 Co1 N3 88.35(6) . . ?
N2 Co1 N4 81.92(6) . . ?
N2 Co1 N5 170.78(6) . . ?
N3 Co1 O1 85.03(5) . . ?
N3 Co1 N1 156.02(6) . . ?
N4 Co1 O1 167.02(5) . . ?
N4 Co1 N1 112.42(6) . . ?
N4 Co1 N3 82.84(6) . . ?
N5 Co1 O1 81.86(5) . . ?
N5 Co1 N1 96.60(6) . . ?
N5 Co1 N3 100.24(6) . . ?
N5 Co1 N4 95.72(6) . . ?
O1 S1 C24 103.03(8) . . ?
O2 S1 O1 114.01(7) . . ?
O2 S1 C24 103.21(8) . . ?
O3 S1 O1 114.35(7) . . ?
O3 S1 O2 115.96(8) . . ?
O3 S1 C24 104.06(8) . . ?
O4 S2 C25 101.26(9) . . ?
O5 S2 O4 114.34(9) . . ?
O5 S2 O6 116.64(9) . . ?
O5 S2 C25 104.73(9) . . ?
O6 S2 O4 114.00(9) . . ?
O6 S2 C25 103.34(9) . . ?
S1 O1 Co1 138.23(8) . . ?
C21 O7 H7 109.5 . . ?
C1 N1 Co1 125.58(12) . . ?
C1 N1 C5 118.38(15) . . ?
C5 N1 Co1 114.22(11) . . ?
N2S N1S C1S 61.0(8) . . ?
N2S N1S C3S 51.1(8) . . ?
C1S N1S C3S 91.9(6) . . ?
C6 N2 Co1 117.08(12) . . ?
C10 N2 Co1 122.72(11) . . ?
C10 N2 C6 120.15(15) . . ?
N1S N2S C1S 78.6(9) . . ?
N1S N2S C3S 97.1(10) . . ?
C1S N2S C3S 120.4(7) . . ?
C11 N3 Co1 121.03(12) . . ?
C11 N3 C15 118.28(16) . . ?
C15 N3 Co1 120.68(12) . . ?
C16 N4 Co1 119.84(12) . . ?
C20 N4 Co1 121.05(12) . . ?
C20 N4 C16 119.02(15) . . ?
C22 N5 Co1 170.48(15) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.65(17) . . ?
C2 C1 H1 118.7 . . ?
N1S C1S C2S 176.5(7) . . ?
N1S C1S C3S 50.1(5) . . ?
N2S C1S N1S 40.3(4) . . ?
N2S C1S C2S 143.0(7) . . ?
N2S C1S C3S 31.3(4) . . ?
C2S C1S C3S 133.0(4) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.87(18) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.41(17) . . ?
C4 C3 H3 120.3 . . ?
N1S C3S C1S 38.0(3) . . ?
N1S C3S C4S 148.8(5) . . ?
N2S C3S N1S 31.7(3) . . ?
N2S C3S C1S 28.3(4) . . ?
N2S C3S C4S 177.9(5) . . ?
C4S C3S C1S 153.8(4) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.74(17) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.95(17) . . ?
N1 C5 C6 114.88(15) . . ?
C4 C5 C6 123.15(16) . . ?
N2 C6 C5 113.92(15) . . ?
N2 C6 C7 121.03(16) . . ?
C7 C6 C5 124.95(16) . . ?
C6 C7 H7A 120.8 . . ?
C6 C7 C8 118.42(17) . . ?
C8 C7 H7A 120.8 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.39(17) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.02(17) . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 121.69(16) . . ?
N2 C10 C21 115.59(14) . . ?
C9 C10 C21 122.67(16) . . ?
N3 C11 H11 118.4 . . ?
N3 C11 C12 123.11(18) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.35(18) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.90(18) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.43(18) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 121.87(17) . . ?
N3 C15 C21 116.82(15) . . ?
C14 C15 C21 121.30(16) . . ?
N4 C16 H16 118.8 . . ?
N4 C16 C17 122.33(18) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.83(17) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.43(17) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.65(18) . . ?
C20 C19 H19 120.7 . . ?
N4 C20 C19 121.73(17) . . ?
N4 C20 C21 116.96(15) . . ?
C19 C20 C21 121.31(17) . . ?
O7 C21 C10 105.12(13) . . ?
O7 C21 C15 110.99(14) . . ?
O7 C21 C20 111.29(14) . . ?
C10 C21 C15 111.51(14) . . ?
C10 C21 C20 108.39(14) . . ?
C15 C21 C20 109.46(14) . . ?
N5 C22 C23 179.4(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F1 C24 S1 111.67(12) . . ?
F1 C24 F2 108.41(15) . . ?
F1 C24 F3 108.09(16) . . ?
F2 C24 S1 109.86(13) . . ?
F2 C24 F3 107.91(15) . . ?
F3 C24 S1 110.78(13) . . ?
F4 C25 S2 109.98(14) . . ?
F4 C25 F5 107.90(16) . . ?
F5 C25 S2 111.29(13) . . ?
F6 C25 S2 112.07(13) . . ?
F6 C25 F4 107.92(16) . . ?
F6 C25 F5 107.52(17) . . ?

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
Co1 N1 C1 C2 -164.10(14) . . . . ?
Co1 N1 C5 C4 165.30(13) . . . . ?
Co1 N1 C5 C6 -16.08(18) . . . . ?
Co1 N2 C6 C5 11.87(18) . . . . ?
Co1 N2 C6 C7 -171.65(13) . . . . ?
Co1 N2 C10 C9 171.87(13) . . . . ?
Co1 N2 C10 C21 -10.5(2) . . . . ?
Co1 N3 C11 C12 177.67(14) . . . . ?
Co1 N3 C15 C14 -176.45(13) . . . . ?
Co1 N3 C15 C21 3.9(2) . . . . ?
Co1 N4 C16 C17 -175.44(14) . . . . ?
Co1 N4 C20 C19 175.89(13) . . . . ?
Co1 N4 C20 C21 -3.5(2) . . . . ?
Co1 N5 C22 C23 -64(22) . . . . ?
O1 Co1 N1 C1 75.79(14) . . . . ?
O1 Co1 N1 C5 -88.47(12) . . . . ?
O1 Co1 N2 C6 61.32(13) . . . . ?
O1 Co1 N2 C10 -116.26(13) . . . . ?
O1 Co1 N3 C11 -41.19(13) . . . . ?
O1 Co1 N3 C15 137.62(13) . . . . ?
O1 Co1 N4 C16 -115.6(2) . . . . ?
O1 Co1 N4 C20 67.8(3) . . . . ?
O1 Co1 N5 C22 -32.7(9) . . . . ?
O1 S1 C24 F1 -61.21(15) . . . . ?
O1 S1 C24 F2 178.47(12) . . . . ?
O1 S1 C24 F3 59.33(14) . . . . ?
O2 S1 O1 Co1 -25.98(14) . . . . ?
O2 S1 C24 F1 179.90(13) . . . . ?
O2 S1 C24 F2 59.57(14) . . . . ?
O2 S1 C24 F3 -59.56(14) . . . . ?
O3 S1 O1 Co1 110.70(12) . . . . ?
O3 S1 C24 F1 58.41(15) . . . . ?
O3 S1 C24 F2 -61.91(14) . . . . ?
O3 S1 C24 F3 178.95(12) . . . . ?
O4 S2 C25 F4 57.41(15) . . . . ?
O4 S2 C25 F5 -62.11(15) . . . . ?
O4 S2 C25 F6 177.46(14) . . . . ?
O5 S2 C25 F4 176.54(13) . . . . ?
O5 S2 C25 F5 57.02(16) . . . . ?
O5 S2 C25 F6 -63.41(16) . . . . ?
O6 S2 C25 F4 -60.85(15) . . . . ?
O6 S2 C25 F5 179.63(13) . . . . ?
O6 S2 C25 F6 59.20(17) . . . . ?
N1 Co1 O1 S1 84.31(12) . . . . ?
N1 Co1 N2 C6 -15.58(12) . . . . ?
N1 Co1 N2 C10 166.84(14) . . . . ?
N1 Co1 N3 C11 -94.29(19) . . . . ?
N1 Co1 N3 C15 84.51(18) . . . . ?
N1 Co1 N4 C16 62.51(14) . . . . ?
N1 Co1 N4 C20 -114.13(13) . . . . ?
N1 Co1 N5 C22 46.7(10) . . . . ?
N1 C1 C2 C3 1.3(3) . . . . ?
N1 C5 C6 N2 3.2(2) . . . . ?
N1 C5 C6 C7 -173.14(16) . . . . ?
N1S N2S C1S C2S -178.4(8) . . . . ?
N1S N2S C1S C3S 91.7(10) . . . . ?
N1S N2S C3S C1S -81.0(10) . . . . ?
N1S N2S C3S C4S 106(16) . . . . ?
N1S C1S C3S N2S 57.5(7) . . . . ?
N1S C1S C3S C4S -123.0(11) . . . . ?
N2 Co1 O1 S1 10.76(13) . . . . ?
N2 Co1 N1 C1 -178.86(15) . . . . ?
N2 Co1 N1 C5 16.88(12) . . . . ?
N2 Co1 N3 C11 -143.78(13) . . . . ?
N2 Co1 N3 C15 35.02(13) . . . . ?
N2 Co1 N4 C16 133.96(14) . . . . ?
N2 Co1 N4 C20 -42.68(13) . . . . ?
N2 Co1 N5 C22 85.4(10) . . . . ?
N2 C6 C7 C8 -2.2(3) . . . . ?
N2 C10 C21 O7 -173.79(14) . . . . ?
N2 C10 C21 C15 65.86(19) . . . . ?
N2 C10 C21 C20 -54.70(19) . . . . ?
N2S N1S C1S C2S 164(9) . . . . ?
N2S N1S C1S C3S -42.6(7) . . . . ?
N2S N1S C3S C1S 49.5(8) . . . . ?
N2S N1S C3S C4S -176.1(10) . . . . ?
N2S C1S C3S N1S -57.5(7) . . . . ?
N2S C1S C3S C4S 179.4(13) . . . . ?
N3 Co1 O1 S1 -76.45(12) . . . . ?
N3 Co1 N1 C1 129.66(16) . . . . ?
N3 Co1 N1 C5 -34.6(2) . . . . ?
N3 Co1 N2 C6 145.87(12) . . . . ?
N3 Co1 N2 C10 -31.71(13) . . . . ?
N3 Co1 N4 C16 -136.70(13) . . . . ?
N3 Co1 N4 C20 46.67(13) . . . . ?
N3 Co1 N5 C22 -116.2(9) . . . . ?
N3 C11 C12 C13 -1.0(3) . . . . ?
N3 C15 C21 O7 -178.54(14) . . . . ?
N3 C15 C21 C10 -61.7(2) . . . . ?
N3 C15 C21 C20 58.23(19) . . . . ?
N4 Co1 O1 S1 -97.5(2) . . . . ?
N4 Co1 N1 C1 -103.78(15) . . . . ?
N4 Co1 N1 C5 91.97(12) . . . . ?
N4 Co1 N2 C6 -131.13(13) . . . . ?
N4 Co1 N2 C10 51.30(13) . . . . ?
N4 Co1 N3 C11 134.15(14) . . . . ?
N4 Co1 N3 C15 -47.04(13) . . . . ?
N4 Co1 N5 C22 160.1(9) . . . . ?
N4 C16 C17 C18 -0.7(3) . . . . ?
N4 C20 C21 O7 178.03(14) . . . . ?
N4 C20 C21 C10 62.91(19) . . . . ?
N4 C20 C21 C15 -58.91(19) . . . . ?
N5 Co1 O1 S1 -177.56(13) . . . . ?
N5 Co1 N1 C1 -4.79(15) . . . . ?
N5 Co1 N1 C5 -169.04(12) . . . . ?
N5 Co1 N2 C6 -55.4(4) . . . . ?
N5 Co1 N2 C10 127.1(3) . . . . ?
N5 Co1 N3 C11 39.60(14) . . . . ?
N5 Co1 N3 C15 -141.60(13) . . . . ?
N5 Co1 N4 C16 -37.06(14) . . . . ?
N5 Co1 N4 C20 146.30(13) . . . . ?
C1 N1 C5 C4 -0.2(2) . . . . ?
C1 N1 C5 C6 178.45(15) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C1S N1S N2S C3S 119.7(6) . . . . ?
C1S N1S C3S N2S -49.5(8) . . . . ?
C1S N1S C3S C4S 134.5(8) . . . . ?
C1S N2S C3S N1S 81.0(10) . . . . ?
C1S N2S C3S C4S -173(16) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2S C1S C3S N1S 177.9(8) . . . . ?
C2S C1S C3S N2S -124.6(10) . . . . ?
C2S C1S C3S C4S 54.9(12) . . . . ?
C3 C4 C5 N1 -0.1(3) . . . . ?
C3 C4 C5 C6 -178.60(17) . . . . ?
C3S N1S N2S C1S -119.7(6) . . . . ?
C3S N1S C1S N2S 42.6(7) . . . . ?
C3S N1S C1S C2S -154(9) . . . . ?
C3S N2S C1S N1S -91.7(10) . . . . ?
C3S N2S C1S C2S 89.9(11) . . . . ?
C4 C5 C6 N2 -178.23(16) . . . . ?
C4 C5 C6 C7 5.5(3) . . . . ?
C5 N1 C1 C2 -0.4(3) . . . . ?
C5 C6 C7 C8 173.89(17) . . . . ?
C6 N2 C10 C9 -5.6(2) . . . . ?
C6 N2 C10 C21 172.01(15) . . . . ?
C6 C7 C8 C9 -2.0(3) . . . . ?
C7 C8 C9 C10 2.3(3) . . . . ?
C8 C9 C10 N2 1.5(3) . . . . ?
C8 C9 C10 C21 -176.02(17) . . . . ?
C9 C10 C21 O7 3.8(2) . . . . ?
C9 C10 C21 C15 -116.52(18) . . . . ?
C9 C10 C21 C20 122.92(18) . . . . ?
C10 N2 C6 C5 -170.49(15) . . . . ?
C10 N2 C6 C7 6.0(2) . . . . ?
C11 N3 C15 C14 2.4(2) . . . . ?
C11 N3 C15 C21 -177.27(15) . . . . ?
C11 C12 C13 C14 2.0(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 N3 -1.4(3) . . . . ?
C13 C14 C15 C21 178.24(16) . . . . ?
C14 C15 C21 O7 1.8(2) . . . . ?
C14 C15 C21 C10 118.64(18) . . . . ?
C14 C15 C21 C20 -121.44(17) . . . . ?
C15 N3 C11 C12 -1.2(3) . . . . ?
C16 N4 C20 C19 -0.8(3) . . . . ?
C16 N4 C20 C21 179.88(14) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C18 C19 C20 N4 -0.3(3) . . . . ?
C18 C19 C20 C21 179.05(15) . . . . ?
C19 C20 C21 O7 -1.3(2) . . . . ?
C19 C20 C21 C10 -116.45(18) . . . . ?
C19 C20 C21 C15 121.73(18) . . . . ?
C20 N4 C16 C17 1.3(3) . . . . ?
C24 S1 O1 Co1 -137.06(12) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 976585'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            sck001
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16.67 H13.33 Co0.67 F4 N2.67 O4 S1.33'
_chemical_formula_weight         473.00

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'
S S 0.1246 0.1234 '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'
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   P2(1)/n

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                   12.0052(15)
_cell_length_b                   17.117(2)
_cell_length_c                   13.5392(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.567(2)
_cell_angle_gamma                90.00
_cell_volume                     2743.5(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9606
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.34

_exptl_crystal_description       prisms
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1436
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8455
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            68007
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.34
_reflns_number_total             5017
_reflns_number_gt                4740
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0275P)²+3.7605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5017
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_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
C1 C 0.94771(17) 0.06584(12) 0.79799(15) 0.0203(4) Uani 1 1 d . . .
H1 H 0.9090 0.0174 0.7971 0.024 Uiso 1 1 calc R . .
C2 C 1.05825(17) 0.06926(13) 0.84623(15) 0.0240(4) Uani 1 1 d . . .
H2 H 1.0953 0.0242 0.8768 0.029 Uiso 1 1 calc R . .
C3 C 1.11361(18) 0.14055(14) 0.84868(15) 0.0249(5) Uani 1 1 d . . .
H3 H 1.1898 0.1451 0.8812 0.030 Uiso 1 1 calc R . .
C4 C 1.05729(17) 0.20486(13) 0.80347(15) 0.0221(4) Uani 1 1 d . . .
H4 H 1.0943 0.2540 0.8049 0.026 Uiso 1 1 calc R . .
C5 C 0.94582(16) 0.19706(11) 0.75579(14) 0.0170(4) Uani 1 1 d . . .
C6 C 0.87815(17) 0.26356(11) 0.70797(14) 0.0172(4) Uani 1 1 d . . .
C7 C 0.92872(18) 0.33410(12) 0.69040(15) 0.0216(4) Uani 1 1 d . . .
H7 H 1.0079 0.3410 0.7094 0.026 Uiso 1 1 calc R . .
C8 C 0.86224(19) 0.39406(12) 0.64498(16) 0.0247(5) Uani 1 1 d . . .
H8 H 0.8948 0.4431 0.6333 0.030 Uiso 1 1 calc R . .
C9 C 0.74793(19) 0.38169(12) 0.61683(15) 0.0221(4) Uani 1 1 d . . .
H9 H 0.7009 0.4223 0.5855 0.027 Uiso 1 1 calc R . .
C10 C 0.70142(17) 0.30914(11) 0.63458(14) 0.0182(4) Uani 1 1 d . . .
C11 C 0.57761(17) 0.29604(12) 0.60083(15) 0.0207(4) Uani 1 1 d . . .
H11A H 0.5652 0.2413 0.5782 0.025 Uiso 1 1 calc R . .
H11B H 0.5508 0.3305 0.5430 0.025 Uiso 1 1 calc R . .
C12 C 0.50820(19) 0.31240(14) 0.68390(17) 0.0286(5) Uani 1 1 d . . .
H12A H 0.5303 0.3639 0.7142 0.034 Uiso 1 1 calc R . .
H12B H 0.4272 0.3150 0.6541 0.034 Uiso 1 1 calc R . .
C13 C 0.52426(19) 0.25056(12) 0.76574(16) 0.0258(5) Uani 1 1 d . . .
H13A H 0.6059 0.2435 0.7910 0.031 Uiso 1 1 calc R . .
H13B H 0.4877 0.2680 0.8223 0.031 Uiso 1 1 calc R . .
C14 C 0.47370(18) 0.17405(13) 0.72614(16) 0.0247(4) Uani 1 1 d . . .
C15 C 0.3605(2) 0.15944(15) 0.7282(2) 0.0352(6) Uani 1 1 d . . .
H15 H 0.3147 0.1984 0.7513 0.042 Uiso 1 1 calc R . .
C16 C 0.3152(2) 0.08843(15) 0.6969(2) 0.0357(6) Uani 1 1 d . . .
H16 H 0.2374 0.0781 0.6964 0.043 Uiso 1 1 calc R . .
C17 C 0.38467(18) 0.03181(13) 0.66579(17) 0.0264(5) Uani 1 1 d . . .
H17 H 0.3562 -0.0189 0.6475 0.032 Uiso 1 1 calc R . .
C18 C 0.49612(16) 0.05050(11) 0.66196(14) 0.0177(4) Uani 1 1 d . . .
C19 C 0.57583(16) -0.00764(11) 0.63270(14) 0.0156(4) Uani 1 1 d . . .
C20 C 0.53999(17) -0.07870(11) 0.58791(14) 0.0182(4) Uani 1 1 d . . .
H20 H 0.4617 -0.0905 0.5723 0.022 Uiso 1 1 calc R . .
C21 C 0.61941(18) -0.13168(11) 0.56647(15) 0.0214(4) Uani 1 1 d . . .
H21 H 0.5965 -0.1808 0.5374 0.026 Uiso 1 1 calc R . .
C22 C 0.73283(17) -0.11230(12) 0.58781(15) 0.0202(4) Uani 1 1 d . . .
H22 H 0.7891 -0.1479 0.5743 0.024 Uiso 1 1 calc R . .
C23 C 0.76215(16) -0.03968(11) 0.62939(14) 0.0171(4) Uani 1 1 d . . .
H23 H 0.8397 -0.0255 0.6418 0.021 Uiso 1 1 calc R . .
C24 C 0.6485(2) 0.1236(2) 1.02459(19) 0.0465(7) Uani 1 1 d . . .
C25 C 0.90707(18) 0.09424(13) 0.46654(16) 0.0235(4) Uani 1 1 d . . .
N1 N 0.89190(14) 0.12749(9) 0.75221(12) 0.0163(3) Uani 1 1 d . . .
N2 N 0.76547(13) 0.25093(9) 0.68151(11) 0.0156(3) Uani 1 1 d . . .
N3 N 0.53981(14) 0.12185(10) 0.68886(13) 0.0188(3) Uani 1 1 d . . .
N4 N 0.68626(13) 0.01166(9) 0.65301(12) 0.0153(3) Uani 1 1 d . . .
Co1 Co 0.71844(2) 0.129794(14) 0.696442(19) 0.01433(8) Uani 1 1 d . . .
S1 S 0.76181(4) 0.12299(3) 0.95037(4) 0.01712(11) Uani 1 1 d . . .
S2 S 0.78682(4) 0.16173(3) 0.45209(3) 0.01505(11) Uani 1 1 d . . .
O1 O 0.70283(13) 0.10199(10) 0.85108(11) 0.0285(3) Uani 1 1 d . . .
O2 O 0.83747(17) 0.06417(11) 0.99653(12) 0.0438(5) Uani 1 1 d . . .
O3 O 0.80433(17) 0.20037(10) 0.95772(13) 0.0407(4) Uani 1 1 d . . .
O4 O 0.72518(11) 0.13418(8) 0.52987(10) 0.0163(3) Uani 1 1 d . . .
O5 O 0.83703(13) 0.23765(8) 0.46839(11) 0.0243(3) Uani 1 1 d . . .
O6 O 0.72833(12) 0.14578(8) 0.35254(10) 0.0214(3) Uani 1 1 d . . .
F1 F 0.6021(2) 0.05301(17) 1.02456(16) 0.1063(11) Uani 1 1 d . . .
F2 F 0.57027(17) 0.1729(2) 0.98970(14) 0.1142(12) Uani 1 1 d . . .
F3 F 0.68773(13) 0.14129(11) 1.11927(10) 0.0504(4) Uani 1 1 d . . .
F4 F 0.87156(12) 0.02043(7) 0.45526(11) 0.0349(3) Uani 1 1 d . . .
F5 F 0.97328(11) 0.10699(8) 0.39867(10) 0.0338(3) Uani 1 1 d . . .
F6 F 0.96974(12) 0.10093(10) 0.55678(10) 0.0413(4) Uani 1 1 d . . .


_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 1.345(3) . ?
C1 C2 1.380(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.352(2) . ?
C5 C6 1.483(3) . ?
C6 N2 1.358(3) . ?
C6 C7 1.390(3) . ?
C7 C8 1.380(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(3) . ?
C9 H9 0.9500 . ?
C10 N2 1.351(3) . ?
C10 C11 1.498(3) . ?
C11 C12 1.533(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.521(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.504(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N3 1.348(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.370(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 N3 1.355(3) . ?
C18 C19 1.480(3) . ?
C19 N4 1.350(2) . ?
C19 C20 1.395(3) . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 N4 1.342(3) . ?
C23 H23 0.9500 . ?
C24 F2 1.291(4) . ?
C24 F3 1.325(3) . ?
C24 F1 1.331(4) . ?
C24 S1 1.821(3) . ?
C25 F6 1.329(3) . ?
C25 F5 1.329(2) . ?
C25 F4 1.334(3) . ?
C25 S2 1.834(2) . ?
N1 Co1 2.0941(17) . ?
N2 Co1 2.1673(16) . ?
N3 Co1 2.1341(17) . ?
N4 Co1 2.1232(16) . ?
Co1 O1 2.1853(15) . ?
Co1 O4 2.2713(14) . ?
S1 O3 1.4170(17) . ?
S1 O2 1.4285(17) . ?
S1 O1 1.4565(15) . ?
S2 O5 1.4341(15) . ?
S2 O6 1.4386(15) . ?
S2 O4 1.4623(14) . ?

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 123.45(19) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 117.9(2) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 119.56(19) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.43(19) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.24(18) . . ?
N1 C5 C6 115.84(17) . . ?
C4 C5 C6 122.91(18) . . ?
N2 C6 C7 122.52(19) . . ?
N2 C6 C5 116.26(17) . . ?
C7 C6 C5 121.22(18) . . ?
C8 C7 C6 119.05(19) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 118.98(19) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 119.76(19) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 121.55(19) . . ?
N2 C10 C11 119.44(17) . . ?
C9 C10 C11 119.01(18) . . ?
C10 C11 C12 112.44(17) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 112.88(18) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 110.57(19) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N3 C14 C15 121.9(2) . . ?
N3 C14 C13 118.87(18) . . ?
C15 C14 C13 119.24(19) . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 119.0(2) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N3 C18 C17 122.11(19) . . ?
N3 C18 C19 116.07(17) . . ?
C17 C18 C19 121.76(18) . . ?
N4 C19 C20 121.59(18) . . ?
N4 C19 C18 115.97(17) . . ?
C20 C19 C18 122.44(17) . . ?
C21 C20 C19 119.34(18) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 119.22(18) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 118.31(18) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
N4 C23 C22 123.20(18) . . ?
N4 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
F2 C24 F3 109.0(3) . . ?
F2 C24 F1 108.3(3) . . ?
F3 C24 F1 106.8(2) . . ?
F2 C24 S1 111.5(2) . . ?
F3 C24 S1 110.90(18) . . ?
F1 C24 S1 110.2(2) . . ?
F6 C25 F5 108.01(18) . . ?
F6 C25 F4 107.95(18) . . ?
F5 C25 F4 107.03(17) . . ?
F6 C25 S2 111.05(14) . . ?
F5 C25 S2 111.93(14) . . ?
F4 C25 S2 110.70(14) . . ?
C1 N1 C5 118.39(17) . . ?
C1 N1 Co1 124.78(13) . . ?
C5 N1 Co1 115.96(13) . . ?
C10 N2 C6 118.09(17) . . ?
C10 N2 Co1 127.79(13) . . ?
C6 N2 Co1 113.03(13) . . ?
C14 N3 C18 118.19(17) . . ?
C14 N3 Co1 126.11(14) . . ?
C18 N3 Co1 114.30(13) . . ?
C23 N4 C19 118.28(16) . . ?
C23 N4 Co1 126.17(13) . . ?
C19 N4 Co1 114.65(12) . . ?
N1 Co1 N4 101.90(6) . . ?
N1 Co1 N3 161.30(6) . . ?
N4 Co1 N3 77.93(6) . . ?
N1 Co1 N2 78.04(6) . . ?
N4 Co1 N2 157.45(6) . . ?
N3 Co1 N2 109.37(6) . . ?
N1 Co1 O1 83.62(6) . . ?
N4 Co1 O1 90.99(6) . . ?
N3 Co1 O1 77.69(6) . . ?
N2 Co1 O1 111.28(6) . . ?
N1 Co1 O4 99.28(6) . . ?
N4 Co1 O4 77.95(5) . . ?
N3 Co1 O4 98.95(6) . . ?
N2 Co1 O4 79.80(5) . . ?
O1 Co1 O4 168.92(6) . . ?
O3 S1 O2 115.64(12) . . ?
O3 S1 O1 114.19(10) . . ?
O2 S1 O1 113.95(11) . . ?
O3 S1 C24 104.43(13) . . ?
O2 S1 C24 104.00(13) . . ?
O1 S1 C24 102.56(10) . . ?
O5 S2 O6 116.32(9) . . ?
O5 S2 O4 115.56(8) . . ?
O6 S2 O4 112.76(8) . . ?
O5 S2 C25 104.54(10) . . ?
O6 S2 C25 103.50(9) . . ?
O4 S2 C25 101.75(9) . . ?
S1 O1 Co1 136.43(9) . . ?
S2 O4 Co1 146.26(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.057

_database_code_depnum_ccdc_archive 'CCDC 976586'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H23 Co F6 N5 O6 S2'
_chemical_formula_sum            'C27 H23 Co F6 N5 O6 S2'
_chemical_formula_weight         750.55

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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   P2(1)/c

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                   12.8142(5)
_cell_length_b                   16.9334(6)
_cell_length_c                   13.8652(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.362(2)
_cell_angle_gamma                90.00
_cell_volume                     2976.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    55274
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.36

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ an ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            53489
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.37
_reflns_number_total             5471
_reflns_number_gt                5134
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v. 2009.3'
_computing_cell_refinement       'Bruker APEX2 v. 2009.3'
_computing_data_reduction        'Bruker APEX2 v. 2009.3'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  CIFTAB

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0245P)²+4.1368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5471
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.005
_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 0.257956(18) 0.053905(14) 0.170262(16) 0.00873(7) Uani 1 1 d . . .
S2 S 0.30572(4) 0.58532(3) 0.15662(3) 0.01485(11) Uani 1 1 d . . .
S1 S 0.21273(3) 0.24509(3) 0.14821(3) 0.01264(10) Uani 1 1 d . . .
F3 F 0.04368(9) 0.30230(7) 0.04061(9) 0.0240(3) Uani 1 1 d . . .
O1 O 0.17536(10) 0.16425(7) 0.12613(9) 0.0131(3) Uani 1 1 d . . .
F2 F 0.18408(9) 0.37242(6) 0.04142(9) 0.0241(3) Uani 1 1 d . . .
F1 F 0.16536(10) 0.26478(7) -0.04146(8) 0.0256(3) Uani 1 1 d . . .
N4 N 0.36942(12) 0.08474(9) 0.07707(11) 0.0120(3) Uani 1 1 d . . .
N2 N 0.32713(12) -0.05097(9) 0.23442(10) 0.0110(3) Uani 1 1 d . . .
N1 N 0.13457(11) 0.02439(9) 0.24557(10) 0.0111(3) Uani 1 1 d . . .
N3 N 0.18358(11) -0.02151(9) 0.05688(11) 0.0119(3) Uani 1 1 d . . .
O3 O 0.17082(11) 0.28037(8) 0.22860(10) 0.0219(3) Uani 1 1 d . . .
N5 N 0.33579(12) 0.11727(9) 0.29206(11) 0.0129(3) Uani 1 1 d . . .
C26 C 0.14806(15) 0.29886(11) 0.04169(14) 0.0170(4) Uani 1 1 d . . .
O5 O 0.40547(11) 0.62569(9) 0.17481(10) 0.0259(3) Uani 1 1 d . . .
O6 O 0.21705(12) 0.63182(9) 0.17353(13) 0.0327(4) Uani 1 1 d . . .
O4 O 0.30559(13) 0.50605(9) 0.19304(12) 0.0317(4) Uani 1 1 d . . .
C11 C 0.48341(14) -0.12154(11) 0.30010(13) 0.0142(4) Uani 1 1 d . . .
H11 H 0.5561 -0.1207 0.3264 0.017 Uiso 1 1 calc R . .
O2 O 0.32270(10) 0.25728(8) 0.14370(10) 0.0192(3) Uani 1 1 d . . .
C3 C -0.02792(15) -0.01103(12) 0.34847(14) 0.0192(4) Uani 1 1 d . . .
H3 H -0.0845 -0.0234 0.3832 0.023 Uiso 1 1 calc R . .
C17 C 0.18361(14) -0.00343(11) -0.03792(13) 0.0143(4) Uani 1 1 d . . .
C5 C 0.09854(14) -0.05033(11) 0.24601(13) 0.0126(4) Uani 1 1 d . . .
C8 C 0.27152(14) -0.11900(11) 0.22854(13) 0.0122(4) Uani 1 1 d . . .
C1 C 0.09178(14) 0.08021(11) 0.29671(13) 0.0134(4) Uani 1 1 d . . .
H1 H 0.1186 0.1325 0.2964 0.016 Uiso 1 1 calc R . .
C19 C 0.34244(15) 0.08657(11) -0.02049(13) 0.0156(4) Uani 1 1 d . . .
F4 F 0.19630(14) 0.53766(11) -0.00739(10) 0.0606(5) Uani 1 1 d . . .
C6 C 0.15218(14) -0.11339(11) 0.18905(13) 0.0134(4) Uani 1 1 d . . .
C2 C 0.01091(14) 0.06489(12) 0.34943(13) 0.0157(4) Uani 1 1 d . . .
H2 H -0.0173 0.1054 0.3854 0.019 Uiso 1 1 calc R . .
C12 C 0.43003(14) -0.05268(11) 0.27183(12) 0.0126(4) Uani 1 1 d . . .
H12 H 0.4677 -0.0042 0.2791 0.015 Uiso 1 1 calc R . .
C9 C 0.32120(15) -0.19059(11) 0.25456(13) 0.0161(4) Uani 1 1 d . . .
H9 H 0.2820 -0.2384 0.2486 0.019 Uiso 1 1 calc R . .
C13 C 0.14241(14) -0.09140(11) 0.08001(13) 0.0138(4) Uani 1 1 d . . .
C16 C 0.14336(16) -0.05463(12) -0.11243(14) 0.0202(4) Uani 1 1 d . . .
H16 H 0.1471 -0.0418 -0.1785 0.024 Uiso 1 1 calc R . .
C18 C 0.22790(15) 0.07515(12) -0.06151(13) 0.0172(4) Uani 1 1 d . . .
H18A H 0.1860 0.1174 -0.0360 0.021 Uiso 1 1 calc R . .
H18B H 0.2197 0.0811 -0.1333 0.021 Uiso 1 1 calc R . .
F6 F 0.29170(16) 0.63990(13) -0.02047(11) 0.0759(7) Uani 1 1 d . . .
C14 C 0.09697(16) -0.14280(12) 0.00800(15) 0.0225(4) Uani 1 1 d . . .
H14 H 0.0653 -0.1905 0.0252 0.027 Uiso 1 1 calc R . .
C23 C 0.47033(14) 0.09955(11) 0.11414(13) 0.0146(4) Uani 1 1 d . . .
H23 H 0.4891 0.1002 0.1830 0.017 Uiso 1 1 calc R . .
C15 C 0.09800(17) -0.12413(13) -0.08877(15) 0.0256(5) Uani 1 1 d . . .
H15 H 0.0676 -0.1591 -0.1386 0.031 Uiso 1 1 calc R . .
C4 C 0.01565(15) -0.06915(12) 0.29679(14) 0.0175(4) Uani 1 1 d . . .
H4 H -0.0107 -0.1216 0.2959 0.021 Uiso 1 1 calc R . .
C10 C 0.42820(15) -0.19174(11) 0.28916(13) 0.0170(4) Uani 1 1 d . . .
H10 H 0.4633 -0.2404 0.3052 0.020 Uiso 1 1 calc R . .
C22 C 0.54815(16) 0.11391(12) 0.05713(15) 0.0200(4) Uani 1 1 d . . .
H22 H 0.6187 0.1239 0.0861 0.024 Uiso 1 1 calc R . .
C7 C 0.10028(15) -0.19401(11) 0.20101(15) 0.0189(4) Uani 1 1 d . . .
H7A H 0.0250 -0.1910 0.1752 0.028 Uiso 1 1 calc R . .
H7B H 0.1088 -0.2081 0.2703 0.028 Uiso 1 1 calc R . .
H7C H 0.1340 -0.2343 0.1651 0.028 Uiso 1 1 calc R . .
C21 C 0.52088(17) 0.11333(14) -0.04283(15) 0.0272(5) Uani 1 1 d . . .
H21 H 0.5728 0.1218 -0.0841 0.033 Uiso 1 1 calc R . .
C24 C 0.37631(14) 0.14544(11) 0.36196(13) 0.0147(4) Uani 1 1 d . . .
C20 C 0.41684(17) 0.10019(13) -0.08200(15) 0.0249(5) Uani 1 1 d . . .
H20 H 0.3964 0.1005 -0.1507 0.030 Uiso 1 1 calc R . .
C27 C 0.2880(2) 0.57235(17) 0.02505(17) 0.0414(7) Uani 1 1 d . . .
F5 F 0.36495(17) 0.52712(14) -0.00100(14) 0.0800(7) Uani 1 1 d . . .
C25 C 0.42933(18) 0.18077(16) 0.45142(16) 0.0334(6) Uani 1 1 d . . .
H25A H 0.4496 0.1393 0.4998 0.050 Uiso 1 1 calc R . .
H25B H 0.3816 0.2181 0.4769 0.050 Uiso 1 1 calc R . .
H25C H 0.4925 0.2088 0.4379 0.050 Uiso 1 1 calc R . .


_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 N1 2.0785(15) . ?
Co1 N2 2.1217(15) . ?
Co1 N5 2.1233(16) . ?
Co1 N4 2.1258(15) . ?
Co1 N3 2.1388(15) . ?
Co1 O1 2.1904(13) . ?
S2 O6 1.4294(15) . ?
S2 O4 1.4342(16) . ?
S2 O5 1.4391(15) . ?
S2 C27 1.818(2) . ?
S1 O2 1.4346(14) . ?
S1 O3 1.4358(14) . ?
S1 O1 1.4678(13) . ?
S1 C26 1.8279(19) . ?
F3 C26 1.337(2) . ?
F2 C26 1.329(2) . ?
F1 C26 1.336(2) . ?
N4 C23 1.344(2) . ?
N4 C19 1.347(2) . ?
N2 C12 1.345(2) . ?
N2 C8 1.351(2) . ?
N1 C1 1.345(2) . ?
N1 C5 1.347(2) . ?
N3 C17 1.350(2) . ?
N3 C13 1.353(2) . ?
N5 C24 1.136(2) . ?
C11 C10 1.380(3) . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C3 C2 1.378(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C17 C16 1.389(3) . ?
C17 C18 1.501(3) . ?
C5 C4 1.394(3) . ?
C5 C6 1.547(3) . ?
C8 C9 1.392(3) . ?
C8 C6 1.550(2) . ?
C1 C2 1.377(3) . ?
C1 H1 0.9500 . ?
C19 C20 1.388(3) . ?
C19 C18 1.507(3) . ?
F4 C27 1.332(3) . ?
C6 C7 1.538(2) . ?
C6 C13 1.544(3) . ?
C2 H2 0.9500 . ?
C12 H12 0.9500 . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C13 C14 1.387(3) . ?
C16 C15 1.373(3) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
F6 C27 1.311(3) . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C23 C22 1.381(3) . ?
C23 H23 0.9500 . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C22 C21 1.379(3) . ?
C22 H22 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C21 C20 1.382(3) . ?
C21 H21 0.9500 . ?
C24 C25 1.454(3) . ?
C20 H20 0.9500 . ?
C27 F5 1.339(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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 Co1 N2 83.69(6) . . ?
N1 Co1 N5 91.47(6) . . ?
N2 Co1 N5 88.29(6) . . ?
N1 Co1 N4 172.68(6) . . ?
N2 Co1 N4 100.59(6) . . ?
N5 Co1 N4 94.58(6) . . ?
N1 Co1 N3 86.30(6) . . ?
N2 Co1 N3 85.57(6) . . ?
N5 Co1 N3 173.66(6) . . ?
N4 Co1 N3 88.10(6) . . ?
N1 Co1 O1 88.48(5) . . ?
N2 Co1 O1 170.61(5) . . ?
N5 Co1 O1 86.74(5) . . ?
N4 Co1 O1 87.75(5) . . ?
N3 Co1 O1 99.12(5) . . ?
O6 S2 O4 114.59(10) . . ?
O6 S2 O5 114.62(9) . . ?
O4 S2 O5 115.42(9) . . ?
O6 S2 C27 104.18(13) . . ?
O4 S2 C27 103.52(11) . . ?
O5 S2 C27 102.19(10) . . ?
O2 S1 O3 117.05(9) . . ?
O2 S1 O1 114.70(8) . . ?
O3 S1 O1 113.73(8) . . ?
O2 S1 C26 103.05(8) . . ?
O3 S1 C26 104.07(9) . . ?
O1 S1 C26 101.55(8) . . ?
S1 O1 Co1 127.41(7) . . ?
C23 N4 C19 118.16(16) . . ?
C23 N4 Co1 120.50(12) . . ?
C19 N4 Co1 121.27(12) . . ?
C12 N2 C8 118.94(15) . . ?
C12 N2 Co1 120.40(12) . . ?
C8 N2 Co1 120.26(12) . . ?
C1 N1 C5 119.42(15) . . ?
C1 N1 Co1 119.60(12) . . ?
C5 N1 Co1 120.95(12) . . ?
C17 N3 C13 118.98(16) . . ?
C17 N3 Co1 121.14(12) . . ?
C13 N3 Co1 119.70(12) . . ?
C24 N5 Co1 173.99(15) . . ?
F2 C26 F1 107.53(15) . . ?
F2 C26 F3 107.85(15) . . ?
F1 C26 F3 107.48(15) . . ?
F2 C26 S1 110.64(13) . . ?
F1 C26 S1 111.68(13) . . ?
F3 C26 S1 111.47(13) . . ?
C10 C11 C12 118.14(17) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C2 C3 C4 119.79(17) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
N3 C17 C16 122.01(18) . . ?
N3 C17 C18 117.83(16) . . ?
C16 C17 C18 120.16(17) . . ?
N1 C5 C4 120.25(17) . . ?
N1 C5 C6 117.89(15) . . ?
C4 C5 C6 121.85(16) . . ?
N2 C8 C9 120.63(16) . . ?
N2 C8 C6 116.99(15) . . ?
C9 C8 C6 122.35(16) . . ?
N1 C1 C2 122.91(18) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
N4 C19 C20 121.47(18) . . ?
N4 C19 C18 118.01(16) . . ?
C20 C19 C18 120.51(17) . . ?
C7 C6 C13 110.17(15) . . ?
C7 C6 C5 109.05(15) . . ?
C13 C6 C5 110.76(14) . . ?
C7 C6 C8 109.11(15) . . ?
C13 C6 C8 107.21(14) . . ?
C5 C6 C8 110.52(14) . . ?
C1 C2 C3 117.99(18) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
N2 C12 C11 123.05(17) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C10 C9 C8 119.62(17) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N3 C13 C14 121.03(17) . . ?
N3 C13 C6 117.65(15) . . ?
C14 C13 C6 121.27(17) . . ?
C15 C16 C17 118.78(19) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C17 C18 C19 114.19(16) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C15 C14 C13 119.58(19) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N4 C23 C22 123.28(17) . . ?
N4 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C16 C15 C14 119.51(18) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C3 C4 C5 119.60(18) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C11 C10 C9 119.45(17) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C21 C22 C23 118.38(19) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
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 . . ?
C22 C21 C20 119.01(18) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
N5 C24 C25 179.2(2) . . ?
C21 C20 C19 119.65(19) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
F6 C27 F4 108.3(2) . . ?
F6 C27 F5 106.8(2) . . ?
F4 C27 F5 107.7(2) . . ?
F6 C27 S2 111.69(19) . . ?
F4 C27 S2 111.54(17) . . ?
F5 C27 S2 110.52(19) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O2 S1 O1 Co1 39.50(12) . . . . ?
O3 S1 O1 Co1 -98.99(10) . . . . ?
C26 S1 O1 Co1 149.85(9) . . . . ?
N1 Co1 O1 S1 118.97(10) . . . . ?
N2 Co1 O1 S1 85.6(3) . . . . ?
N5 Co1 O1 S1 27.41(10) . . . . ?
N4 Co1 O1 S1 -67.31(10) . . . . ?
N3 Co1 O1 S1 -155.03(9) . . . . ?
N1 Co1 N4 C23 174.3(4) . . . . ?
N2 Co1 N4 C23 -60.46(14) . . . . ?
N5 Co1 N4 C23 28.66(14) . . . . ?
N3 Co1 N4 C23 -145.59(14) . . . . ?
O1 Co1 N4 C23 115.20(14) . . . . ?
N1 Co1 N4 C19 -8.7(5) . . . . ?
N2 Co1 N4 C19 116.54(14) . . . . ?
N5 Co1 N4 C19 -154.34(14) . . . . ?
N3 Co1 N4 C19 31.41(14) . . . . ?
O1 Co1 N4 C19 -67.79(14) . . . . ?
N1 Co1 N2 C12 -137.43(13) . . . . ?
N5 Co1 N2 C12 -45.76(13) . . . . ?
N4 Co1 N2 C12 48.58(14) . . . . ?
N3 Co1 N2 C12 135.81(13) . . . . ?
O1 Co1 N2 C12 -103.8(3) . . . . ?
N1 Co1 N2 C8 49.94(13) . . . . ?
N5 Co1 N2 C8 141.61(13) . . . . ?
N4 Co1 N2 C8 -124.05(13) . . . . ?
N3 Co1 N2 C8 -36.82(13) . . . . ?
O1 Co1 N2 C8 83.5(4) . . . . ?
N2 Co1 N1 C1 133.87(13) . . . . ?
N5 Co1 N1 C1 45.74(13) . . . . ?
N4 Co1 N1 C1 -100.0(5) . . . . ?
N3 Co1 N1 C1 -140.19(13) . . . . ?
O1 Co1 N1 C1 -40.95(13) . . . . ?
N2 Co1 N1 C5 -44.41(13) . . . . ?
N5 Co1 N1 C5 -132.53(13) . . . . ?
N4 Co1 N1 C5 81.8(5) . . . . ?
N3 Co1 N1 C5 41.53(13) . . . . ?
O1 Co1 N1 C5 140.77(13) . . . . ?
N1 Co1 N3 C17 143.34(14) . . . . ?
N2 Co1 N3 C17 -132.72(14) . . . . ?
N5 Co1 N3 C17 -147.1(5) . . . . ?
N4 Co1 N3 C17 -31.94(14) . . . . ?
O1 Co1 N3 C17 55.48(14) . . . . ?
N1 Co1 N3 C13 -41.56(13) . . . . ?
N2 Co1 N3 C13 42.39(13) . . . . ?
N5 Co1 N3 C13 28.0(6) . . . . ?
N4 Co1 N3 C13 143.17(13) . . . . ?
O1 Co1 N3 C13 -129.42(13) . . . . ?
N1 Co1 N5 C24 50.7(14) . . . . ?
N2 Co1 N5 C24 -33.0(14) . . . . ?
N4 Co1 N5 C24 -133.5(14) . . . . ?
N3 Co1 N5 C24 -18.6(17) . . . . ?
O1 Co1 N5 C24 139.1(14) . . . . ?
O2 S1 C26 F2 -52.23(15) . . . . ?
O3 S1 C26 F2 70.41(15) . . . . ?
O1 S1 C26 F2 -171.25(13) . . . . ?
O2 S1 C26 F1 67.51(15) . . . . ?
O3 S1 C26 F1 -169.85(13) . . . . ?
O1 S1 C26 F1 -51.51(15) . . . . ?
O2 S1 C26 F3 -172.23(13) . . . . ?
O3 S1 C26 F3 -49.59(15) . . . . ?
O1 S1 C26 F3 68.75(14) . . . . ?
C13 N3 C17 C16 -0.5(3) . . . . ?
Co1 N3 C17 C16 174.67(14) . . . . ?
C13 N3 C17 C18 178.86(16) . . . . ?
Co1 N3 C17 C18 -6.0(2) . . . . ?
C1 N1 C5 C4 1.8(3) . . . . ?
Co1 N1 C5 C4 -179.93(13) . . . . ?
C1 N1 C5 C6 -178.06(15) . . . . ?
Co1 N1 C5 C6 0.2(2) . . . . ?
C12 N2 C8 C9 -4.3(2) . . . . ?
Co1 N2 C8 C9 168.44(13) . . . . ?
C12 N2 C8 C6 177.44(15) . . . . ?
Co1 N2 C8 C6 -9.8(2) . . . . ?
C5 N1 C1 C2 -0.8(3) . . . . ?
Co1 N1 C1 C2 -179.09(14) . . . . ?
C23 N4 C19 C20 2.5(3) . . . . ?
Co1 N4 C19 C20 -174.55(15) . . . . ?
C23 N4 C19 C18 -176.12(16) . . . . ?
Co1 N4 C19 C18 6.8(2) . . . . ?
N1 C5 C6 C7 178.96(15) . . . . ?
C4 C5 C6 C7 -0.9(2) . . . . ?
N1 C5 C6 C13 -59.6(2) . . . . ?
C4 C5 C6 C13 120.51(18) . . . . ?
N1 C5 C6 C8 59.0(2) . . . . ?
C4 C5 C6 C8 -120.82(18) . . . . ?
N2 C8 C6 C7 -172.34(15) . . . . ?
C9 C8 C6 C7 9.4(2) . . . . ?
N2 C8 C6 C13 68.37(19) . . . . ?
C9 C8 C6 C13 -109.86(19) . . . . ?
N2 C8 C6 C5 -52.4(2) . . . . ?
C9 C8 C6 C5 129.33(18) . . . . ?
N1 C1 C2 C3 -0.6(3) . . . . ?
C4 C3 C2 C1 1.0(3) . . . . ?
C8 N2 C12 C11 3.5(3) . . . . ?
Co1 N2 C12 C11 -169.26(13) . . . . ?
C10 C11 C12 N2 0.1(3) . . . . ?
N2 C8 C9 C10 1.7(3) . . . . ?
C6 C8 C9 C10 179.83(16) . . . . ?
C17 N3 C13 C14 -2.5(3) . . . . ?
Co1 N3 C13 C14 -177.73(14) . . . . ?
C17 N3 C13 C6 174.88(15) . . . . ?
Co1 N3 C13 C6 -0.3(2) . . . . ?
C7 C6 C13 N3 179.49(15) . . . . ?
C5 C6 C13 N3 58.8(2) . . . . ?
C8 C6 C13 N3 -61.9(2) . . . . ?
C7 C6 C13 C14 -3.1(2) . . . . ?
C5 C6 C13 C14 -123.85(19) . . . . ?
C8 C6 C13 C14 115.50(19) . . . . ?
N3 C17 C16 C15 2.9(3) . . . . ?
C18 C17 C16 C15 -176.37(18) . . . . ?
N3 C17 C18 C19 61.0(2) . . . . ?
C16 C17 C18 C19 -119.69(19) . . . . ?
N4 C19 C18 C17 -61.7(2) . . . . ?
C20 C19 C18 C17 119.6(2) . . . . ?
N3 C13 C14 C15 3.0(3) . . . . ?
C6 C13 C14 C15 -174.30(18) . . . . ?
C19 N4 C23 C22 -2.2(3) . . . . ?
Co1 N4 C23 C22 174.88(14) . . . . ?
C17 C16 C15 C14 -2.4(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
N1 C5 C4 C3 -1.4(3) . . . . ?
C6 C5 C4 C3 178.45(17) . . . . ?
C12 C11 C10 C9 -2.8(3) . . . . ?
C8 C9 C10 C11 1.9(3) . . . . ?
N4 C23 C22 C21 0.3(3) . . . . ?
C23 C22 C21 C20 1.4(3) . . . . ?
Co1 N5 C24 C25 69(20) . . . . ?
C22 C21 C20 C19 -1.1(3) . . . . ?
N4 C19 C20 C21 -0.9(3) . . . . ?
C18 C19 C20 C21 177.7(2) . . . . ?
O6 S2 C27 F6 63.1(2) . . . . ?
O4 S2 C27 F6 -176.7(2) . . . . ?
O5 S2 C27 F6 -56.5(2) . . . . ?
O6 S2 C27 F4 -58.2(2) . . . . ?
O4 S2 C27 F4 61.9(2) . . . . ?
O5 S2 C27 F4 -177.8(2) . . . . ?
O6 S2 C27 F5 -178.06(17) . . . . ?
O4 S2 C27 F5 -57.92(19) . . . . ?
O5 S2 C27 F5 62.32(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 976587'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 Co F6 N4 O9 S2'
_chemical_formula_sum            'C26 H28 Co F6 N4 O9 S2'
_chemical_formula_weight         777.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3490 0.9720 '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                   9.6468(5)
_cell_length_b                   11.9557(6)
_cell_length_c                   14.9502(8)
_cell_angle_alpha                105.694(3)
_cell_angle_beta                 105.787(3)
_cell_angle_gamma                100.066(3)
_cell_volume                     1538.89(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    56687
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             794
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ an ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            56687
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5630
_reflns_number_gt                5312
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v. 2009.3'
_computing_cell_refinement       'Bruker APEX2 v. 2009.3'
_computing_data_reduction        'Bruker APEX2 v. 2009.3'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  CIFTAB

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0231P)²+2.5989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5630
_refine_ls_number_parameters     459
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_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
C1 C 0.8580(2) 0.09771(19) 0.11763(16) 0.0189(4) Uani 1 1 d . . .
H1 H 0.8286 0.0749 0.1659 0.023 Uiso 1 1 calc R . .
C2 C 0.7649(3) 0.0442(2) 0.02044(17) 0.0248(5) Uani 1 1 d . . .
H2 H 0.6742 -0.0122 0.0037 0.030 Uiso 1 1 calc R . .
C3 C 0.8101(3) 0.0767(2) -0.05096(17) 0.0292(5) Uani 1 1 d . . .
H3 H 0.7512 0.0411 -0.1171 0.035 Uiso 1 1 calc R . .
C4 C 0.9435(3) 0.1623(2) -0.02329(16) 0.0255(5) Uani 1 1 d . . .
H4 H 0.9757 0.1843 -0.0709 0.031 Uiso 1 1 calc R . .
C5 C 1.0298(2) 0.21569(18) 0.07578(15) 0.0164(4) Uani 1 1 d . . .
C6 C 1.1700(2) 0.31932(19) 0.11264(15) 0.0180(4) Uani 1 1 d . . .
H6 H 1.1612 0.3810 0.1678 0.022 Uiso 1 1 calc R . .
C7 C 1.1833(3) 0.3791(2) 0.03557(18) 0.0276(5) Uani 1 1 d . . .
H7A H 1.2714 0.4458 0.0636 0.041 Uiso 1 1 calc R . .
H7B H 1.0968 0.4076 0.0156 0.041 Uiso 1 1 calc R . .
H7C H 1.1901 0.3213 -0.0208 0.041 Uiso 1 1 calc R . .
C9 C 1.3069(2) 0.27961(17) 0.15487(15) 0.0154(4) Uani 1 1 d . . .
C10 C 1.4146(2) 0.27027(19) 0.11004(16) 0.0210(5) Uani 1 1 d . . .
H10 H 1.4054 0.2895 0.0528 0.025 Uiso 1 1 calc R . .
C11 C 1.5353(2) 0.2322(2) 0.15132(17) 0.0228(5) Uani 1 1 d . . .
H11 H 1.6081 0.2247 0.1218 0.027 Uiso 1 1 calc R . .
C12 C 1.5477(2) 0.20522(19) 0.23692(16) 0.0187(4) Uani 1 1 d . . .
H12 H 1.6290 0.1795 0.2655 0.022 Uiso 1 1 calc R . .
C13 C 1.4378(2) 0.21681(17) 0.27989(14) 0.0136(4) Uani 1 1 d . . .
C14 C 1.4440(2) 0.18270(18) 0.37312(14) 0.0142(4) Uani 1 1 d . . .
C15 C 1.5944(2) 0.1562(2) 0.41385(16) 0.0188(4) Uani 1 1 d . . .
H15A H 1.6050 0.0908 0.3646 0.028 Uiso 1 1 calc R . .
H15B H 1.5977 0.1345 0.4716 0.028 Uiso 1 1 calc R . .
H15C H 1.6744 0.2267 0.4308 0.028 Uiso 1 1 calc R . .
C16 C 1.3148(2) 0.06790(18) 0.34270(14) 0.0134(4) Uani 1 1 d . . .
C17 C 1.3402(2) -0.04148(19) 0.34731(15) 0.0178(4) Uani 1 1 d . . .
H17 H 1.4375 -0.0476 0.3699 0.021 Uiso 1 1 calc R . .
C18 C 1.2203(3) -0.14137(19) 0.31809(16) 0.0199(4) Uani 1 1 d . . .
H18 H 1.2363 -0.2153 0.3199 0.024 Uiso 1 1 calc R . .
C19 C 1.0767(2) -0.13026(18) 0.28632(15) 0.0181(4) Uani 1 1 d . . .
H19 H 0.9943 -0.1956 0.2677 0.022 Uiso 1 1 calc R . .
C20 C 1.0591(2) -0.01939(18) 0.28307(15) 0.0164(4) Uani 1 1 d . . .
H20 H 0.9626 -0.0113 0.2620 0.020 Uiso 1 1 calc R . .
C21 C 1.4264(2) 0.28546(17) 0.45474(15) 0.0136(4) Uani 1 1 d . . .
C22 C 1.5394(2) 0.34388(19) 0.54560(15) 0.0179(4) Uani 1 1 d . . .
H22 H 1.6308 0.3251 0.5572 0.021 Uiso 1 1 calc R . .
C23 C 1.5157(2) 0.42991(19) 0.61872(16) 0.0198(4) Uani 1 1 d . . .
H23 H 1.5908 0.4692 0.6796 0.024 Uiso 1 1 calc R . .
C24 C 1.3798(2) 0.45680(19) 0.60062(16) 0.0189(4) Uani 1 1 d . . .
H24 H 1.3600 0.5122 0.6494 0.023 Uiso 1 1 calc R . .
C25 C 1.2741(2) 0.39922(18) 0.50812(15) 0.0162(4) Uani 1 1 d . . .
H25 H 1.1829 0.4184 0.4949 0.019 Uiso 1 1 calc R . .
C100 C 0.9129(3) 0.5084(2) 0.20597(17) 0.0236(5) Uani 1 1 d . . .
N1 N 0.98918(19) 0.18124(15) 0.14588(12) 0.0150(3) Uani 1 1 d . . .
N2 N 1.31835(18) 0.25294(14) 0.23864(12) 0.0130(3) Uani 1 1 d . . .
N3 N 1.17441(18) 0.07766(14) 0.30871(12) 0.0129(3) Uani 1 1 d . . .
N4 N 1.29638(18) 0.31630(15) 0.43578(12) 0.0135(3) Uani 1 1 d . . .
O1 O 1.11539(16) 0.43500(12) 0.31096(10) 0.0160(3) Uani 1 1 d . . .
O2 O 1.07587(18) 0.62809(13) 0.38676(12) 0.0242(3) Uani 1 1 d . . .
O3 O 0.89069(17) 0.44055(14) 0.35344(12) 0.0249(4) Uani 1 1 d . . .
O7 O 0.95359(16) 0.22094(13) 0.34151(11) 0.0167(3) Uani 1 1 d D . .
O8 O 0.9736(2) 0.16109(15) 0.50069(12) 0.0252(4) Uani 1 1 d D . .
O9 O 0.7875(2) 0.93249(18) 0.45818(14) 0.0361(4) Uani 1 1 d D . .
F1 F 0.84782(16) 0.39801(12) 0.14074(10) 0.0331(3) Uani 1 1 d . . .
F2 F 1.01125(17) 0.56450(13) 0.17381(11) 0.0336(3) Uani 1 1 d . . .
F3 F 0.81016(17) 0.56806(14) 0.20970(12) 0.0379(4) Uani 1 1 d . . .
S1 S 1.00826(6) 0.50286(4) 0.32783(4) 0.01620(11) Uani 1 1 d . . .
Co1 Co 1.13716(3) 0.24133(2) 0.294201(19) 0.01105(7) Uani 1 1 d . . .
H7X H 0.916(3) 0.285(2) 0.348(2) 0.042(8) Uiso 1 1 d D . .
H7Y H 0.966(3) 0.205(3) 0.3974(16) 0.040(8) Uiso 1 1 d D . .
H8X H 0.970(4) 0.225(2) 0.547(2) 0.065(11) Uiso 1 1 d D . .
H9X H 0.732(4) 0.901(3) 0.3910(15) 0.073(12) Uiso 1 1 d D . .
H8Y H 1.063(3) 0.139(4) 0.522(3) 0.094(15) Uiso 1 1 d D . .
H9Y H 0.846(6) 1.011(3) 0.473(4) 0.14(2) Uiso 1 1 d D . .
C200 C 0.4653(3) 0.6999(2) 0.13349(18) 0.0289(5) Uani 1 1 d . . .
O4 O 0.6194(2) 0.9020(2) 0.26752(15) 0.0534(6) Uani 1 1 d . . .
O5 O 0.72897(18) 0.81039(15) 0.14935(13) 0.0319(4) Uani 1 1 d . . .
O6 O 0.5268(2) 0.89911(19) 0.09984(17) 0.0458(5) Uani 1 1 d . . .
F4 F 0.4333(2) 0.63520(16) 0.04014(12) 0.0537(5) Uani 1 1 d . . .
F5 F 0.5164(2) 0.63558(17) 0.18779(15) 0.0589(5) Uani 1 1 d . . .
F6 F 0.33786(18) 0.71371(17) 0.14636(14) 0.0513(5) Uani 1 1 d . . .
S2 S 0.60090(6) 0.84390(5) 0.16652(4) 0.02565(13) Uani 1 1 d . . .


_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 1.348(3) . ?
C1 C2 1.383(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.350(3) . ?
C5 C6 1.519(3) . ?
C6 C9 1.515(3) . ?
C6 C7 1.533(3) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 N2 1.355(3) . ?
C9 C10 1.386(3) . ?
C10 C11 1.374(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9300 . ?
C13 N2 1.351(3) . ?
C13 C14 1.544(3) . ?
C14 C15 1.537(3) . ?
C14 C16 1.549(3) . ?
C14 C21 1.550(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N3 1.349(3) . ?
C16 C17 1.388(3) . ?
C17 C18 1.384(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(3) . ?
C19 H19 0.9300 . ?
C20 N3 1.344(3) . ?
C20 H20 0.9300 . ?
C21 N4 1.347(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(3) . ?
C24 H24 0.9300 . ?
C25 N4 1.349(3) . ?
C25 H25 0.9300 . ?
C100 F3 1.322(3) . ?
C100 F1 1.330(3) . ?
C100 F2 1.335(3) . ?
C100 S1 1.829(2) . ?
N1 Co1 2.1279(17) . ?
N2 Co1 2.1288(17) . ?
N3 Co1 2.1067(16) . ?
N4 Co1 2.0895(17) . ?
O1 S1 1.4540(15) . ?
O1 Co1 2.3137(14) . ?
O2 S1 1.4407(16) . ?
O3 S1 1.4433(16) . ?
O7 Co1 2.0784(15) . ?
O7 H7X 0.895(18) . ?
O7 H7Y 0.891(17) . ?
O8 H8X 0.899(18) . ?
O8 H8Y 0.940(19) . ?
O9 H9X 0.932(19) . ?
O9 H9Y 0.94(2) . ?
C200 F4 1.319(3) . ?
C200 F5 1.322(3) . ?
C200 F6 1.326(3) . ?
C200 S2 1.822(3) . ?
O4 S2 1.427(2) . ?
O5 S2 1.4293(18) . ?
O6 S2 1.440(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
N1 C1 C2 123.2(2) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.2(2) . . ?
N1 C5 C6 115.95(18) . . ?
C4 C5 C6 122.77(19) . . ?
C9 C6 C7 113.59(18) . . ?
C9 C6 C5 110.36(16) . . ?
C7 C6 C5 113.06(18) . . ?
C9 C6 H6 106.4 . . ?
C7 C6 H6 106.4 . . ?
C5 C6 H6 106.4 . . ?
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 C9 C10 121.57(19) . . ?
N2 C9 C6 116.53(17) . . ?
C10 C9 C6 121.90(19) . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
N2 C13 C12 120.94(19) . . ?
N2 C13 C14 117.86(17) . . ?
C12 C13 C14 121.12(18) . . ?
C15 C14 C13 109.65(17) . . ?
C15 C14 C16 109.59(16) . . ?
C13 C14 C16 107.63(15) . . ?
C15 C14 C21 108.73(16) . . ?
C13 C14 C21 111.59(16) . . ?
C16 C14 C21 109.63(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 120.74(18) . . ?
N3 C16 C14 116.89(17) . . ?
C17 C16 C14 122.35(18) . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 119.41(19) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 117.96(19) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
N3 C20 C19 123.36(19) . . ?
N3 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
N4 C21 C22 120.33(18) . . ?
N4 C21 C14 117.88(17) . . ?
C22 C21 C14 121.79(18) . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 119.4(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 118.01(19) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
N4 C25 C24 123.14(19) . . ?
N4 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
F3 C100 F1 108.90(19) . . ?
F3 C100 F2 108.25(18) . . ?
F1 C100 F2 107.85(19) . . ?
F3 C100 S1 110.76(16) . . ?
F1 C100 S1 111.04(15) . . ?
F2 C100 S1 109.95(15) . . ?
C1 N1 C5 118.10(18) . . ?
C1 N1 Co1 120.23(14) . . ?
C5 N1 Co1 121.32(14) . . ?
C13 N2 C9 119.38(17) . . ?
C13 N2 Co1 118.96(13) . . ?
C9 N2 Co1 121.02(13) . . ?
C20 N3 C16 118.72(17) . . ?
C20 N3 Co1 120.78(14) . . ?
C16 N3 Co1 120.50(13) . . ?
C21 N4 C25 118.99(17) . . ?
C21 N4 Co1 119.84(13) . . ?
C25 N4 Co1 121.12(14) . . ?
S1 O1 Co1 137.46(9) . . ?
Co1 O7 H7X 113(2) . . ?
Co1 O7 H7Y 117.3(19) . . ?
H7X O7 H7Y 107(3) . . ?
H8X O8 H8Y 111(3) . . ?
H9X O9 H9Y 109(4) . . ?
O2 S1 O3 115.95(10) . . ?
O2 S1 O1 113.89(9) . . ?
O3 S1 O1 113.68(9) . . ?
O2 S1 C100 103.31(10) . . ?
O3 S1 C100 104.26(10) . . ?
O1 S1 C100 103.80(10) . . ?
O7 Co1 N4 95.37(6) . . ?
O7 Co1 N3 92.25(6) . . ?
N4 Co1 N3 83.53(6) . . ?
O7 Co1 N1 89.36(6) . . ?
N4 Co1 N1 173.29(7) . . ?
N3 Co1 N1 101.08(6) . . ?
O7 Co1 N2 176.68(6) . . ?
N4 Co1 N2 87.39(6) . . ?
N3 Co1 N2 86.22(6) . . ?
N1 Co1 N2 88.04(7) . . ?
O7 Co1 O1 84.91(5) . . ?
N4 Co1 O1 86.16(6) . . ?
N3 Co1 O1 169.00(6) . . ?
N1 Co1 O1 89.53(6) . . ?
N2 Co1 O1 97.14(6) . . ?
F4 C200 F5 107.7(2) . . ?
F4 C200 F6 107.4(2) . . ?
F5 C200 F6 106.8(2) . . ?
F4 C200 S2 111.07(16) . . ?
F5 C200 S2 111.45(18) . . ?
F6 C200 S2 112.20(18) . . ?
O4 S2 O5 115.12(12) . . ?
O4 S2 O6 114.38(14) . . ?
O5 S2 O6 114.73(12) . . ?
O4 S2 C200 103.47(13) . . ?
O5 S2 C200 103.74(11) . . ?
O6 S2 C200 103.22(12) . . ?

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 1.1(3) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 N1 3.2(3) . . . . ?
C3 C4 C5 C6 -173.7(2) . . . . ?
N1 C5 C6 C9 69.3(2) . . . . ?
C4 C5 C6 C9 -113.6(2) . . . . ?
N1 C5 C6 C7 -162.23(18) . . . . ?
C4 C5 C6 C7 14.9(3) . . . . ?
C7 C6 C9 N2 164.80(18) . . . . ?
C5 C6 C9 N2 -67.0(2) . . . . ?
C7 C6 C9 C10 -15.6(3) . . . . ?
C5 C6 C9 C10 112.6(2) . . . . ?
N2 C9 C10 C11 0.5(3) . . . . ?
C6 C9 C10 C11 -179.16(19) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 N2 0.6(3) . . . . ?
C11 C12 C13 C14 177.50(19) . . . . ?
N2 C13 C14 C15 -174.59(17) . . . . ?
C12 C13 C14 C15 8.5(3) . . . . ?
N2 C13 C14 C16 66.3(2) . . . . ?
C12 C13 C14 C16 -110.7(2) . . . . ?
N2 C13 C14 C21 -54.1(2) . . . . ?
C12 C13 C14 C21 129.00(19) . . . . ?
C15 C14 C16 N3 177.61(17) . . . . ?
C13 C14 C16 N3 -63.2(2) . . . . ?
C21 C14 C16 N3 58.3(2) . . . . ?
C15 C14 C16 C17 -4.0(3) . . . . ?
C13 C14 C16 C17 115.2(2) . . . . ?
C21 C14 C16 C17 -123.3(2) . . . . ?
N3 C16 C17 C18 -1.0(3) . . . . ?
C14 C16 C17 C18 -179.29(18) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C18 C19 C20 N3 0.4(3) . . . . ?
C15 C14 C21 N4 -175.39(17) . . . . ?
C13 C14 C21 N4 63.5(2) . . . . ?
C16 C14 C21 N4 -55.6(2) . . . . ?
C15 C14 C21 C22 3.8(3) . . . . ?
C13 C14 C21 C22 -117.3(2) . . . . ?
C16 C14 C21 C22 123.6(2) . . . . ?
N4 C21 C22 C23 3.2(3) . . . . ?
C14 C21 C22 C23 -175.91(19) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C25 -2.3(3) . . . . ?
C23 C24 C25 N4 1.5(3) . . . . ?
C2 C1 N1 C5 1.3(3) . . . . ?
C2 C1 N1 Co1 -172.05(16) . . . . ?
C4 C5 N1 C1 -3.5(3) . . . . ?
C6 C5 N1 C1 173.69(18) . . . . ?
C4 C5 N1 Co1 169.81(16) . . . . ?
C6 C5 N1 Co1 -13.0(2) . . . . ?
C12 C13 N2 C9 -0.8(3) . . . . ?
C14 C13 N2 C9 -177.78(17) . . . . ?
C12 C13 N2 Co1 170.07(14) . . . . ?
C14 C13 N2 Co1 -6.9(2) . . . . ?
C10 C9 N2 C13 0.3(3) . . . . ?
C6 C9 N2 C13 179.91(17) . . . . ?
C10 C9 N2 Co1 -170.43(15) . . . . ?
C6 C9 N2 Co1 9.2(2) . . . . ?
C19 C20 N3 C16 -2.4(3) . . . . ?
C19 C20 N3 Co1 176.69(15) . . . . ?
C17 C16 N3 C20 2.6(3) . . . . ?
C14 C16 N3 C20 -178.92(17) . . . . ?
C17 C16 N3 Co1 -176.44(14) . . . . ?
C14 C16 N3 Co1 2.0(2) . . . . ?
C22 C21 N4 C25 -4.0(3) . . . . ?
C14 C21 N4 C25 175.15(17) . . . . ?
C22 C21 N4 Co1 173.33(15) . . . . ?
C14 C21 N4 Co1 -7.5(2) . . . . ?
C24 C25 N4 C21 1.7(3) . . . . ?
C24 C25 N4 Co1 -175.66(16) . . . . ?
Co1 O1 S1 O2 145.57(12) . . . . ?
Co1 O1 S1 O3 9.78(16) . . . . ?
Co1 O1 S1 C100 -102.84(14) . . . . ?
F3 C100 S1 O2 -61.06(18) . . . . ?
F1 C100 S1 O2 177.81(16) . . . . ?
F2 C100 S1 O2 58.53(17) . . . . ?
F3 C100 S1 O3 60.54(18) . . . . ?
F1 C100 S1 O3 -60.59(18) . . . . ?
F2 C100 S1 O3 -179.86(14) . . . . ?
F3 C100 S1 O1 179.83(15) . . . . ?
F1 C100 S1 O1 58.70(18) . . . . ?
F2 C100 S1 O1 -60.58(17) . . . . ?
C21 N4 Co1 O7 140.91(14) . . . . ?
C25 N4 Co1 O7 -41.79(16) . . . . ?
C21 N4 Co1 N3 49.24(15) . . . . ?
C25 N4 Co1 N3 -133.45(16) . . . . ?
C21 N4 Co1 N1 -84.5(6) . . . . ?
C25 N4 Co1 N1 92.8(6) . . . . ?
C21 N4 Co1 N2 -37.24(15) . . . . ?
C25 N4 Co1 N2 140.06(16) . . . . ?
C21 N4 Co1 O1 -134.58(15) . . . . ?
C25 N4 Co1 O1 42.72(15) . . . . ?
C20 N3 Co1 O7 39.27(15) . . . . ?
C16 N3 Co1 O7 -141.66(15) . . . . ?
C20 N3 Co1 N4 134.42(16) . . . . ?
C16 N3 Co1 N4 -46.51(15) . . . . ?
C20 N3 Co1 N1 -50.52(16) . . . . ?
C16 N3 Co1 N1 128.55(14) . . . . ?
C20 N3 Co1 N2 -137.78(15) . . . . ?
C16 N3 Co1 N2 41.29(15) . . . . ?
C20 N3 Co1 O1 114.0(3) . . . . ?
C16 N3 Co1 O1 -66.9(4) . . . . ?
C1 N1 Co1 O7 -33.82(15) . . . . ?
C5 N1 Co1 O7 153.05(15) . . . . ?
C1 N1 Co1 N4 -168.7(5) . . . . ?
C5 N1 Co1 N4 18.2(6) . . . . ?
C1 N1 Co1 N3 58.35(16) . . . . ?
C5 N1 Co1 N3 -114.78(15) . . . . ?
C1 N1 Co1 N2 144.11(16) . . . . ?
C5 N1 Co1 N2 -29.02(15) . . . . ?
C1 N1 Co1 O1 -118.73(15) . . . . ?
C5 N1 Co1 O1 68.13(15) . . . . ?
C13 N2 Co1 O7 -101.1(11) . . . . ?
C9 N2 Co1 O7 69.6(11) . . . . ?
C13 N2 Co1 N4 45.24(14) . . . . ?
C9 N2 Co1 N4 -144.02(15) . . . . ?
C13 N2 Co1 N3 -38.44(14) . . . . ?
C9 N2 Co1 N3 132.30(15) . . . . ?
C13 N2 Co1 N1 -139.68(14) . . . . ?
C9 N2 Co1 N1 31.06(15) . . . . ?
C13 N2 Co1 O1 131.03(14) . . . . ?
C9 N2 Co1 O1 -58.23(15) . . . . ?
S1 O1 Co1 O7 -10.35(13) . . . . ?
S1 O1 Co1 N4 -106.10(13) . . . . ?
S1 O1 Co1 N3 -85.8(3) . . . . ?
S1 O1 Co1 N1 79.05(13) . . . . ?
S1 O1 Co1 N2 167.02(13) . . . . ?
F4 C200 S2 O4 178.75(19) . . . . ?
F5 C200 S2 O4 -61.2(2) . . . . ?
F6 C200 S2 O4 58.6(2) . . . . ?
F4 C200 S2 O5 -60.7(2) . . . . ?
F5 C200 S2 O5 59.4(2) . . . . ?
F6 C200 S2 O5 179.10(18) . . . . ?
F4 C200 S2 O6 59.3(2) . . . . ?
F5 C200 S2 O6 179.34(19) . . . . ?
F6 C200 S2 O6 -60.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 976588'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_9

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30.50 H27 Co F6 N6 O6 S2'
_chemical_formula_sum            'C30.50 H27 Co F6 N6 O6 S2'
_chemical_formula_weight         810.63

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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   I2/a

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

_cell_length_a                   24.9411(13)
_cell_length_b                   11.4329(4)
_cell_length_c                   26.1884(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.585(2)
_cell_angle_gamma                90.00
_cell_volume                     6678.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28926
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.58

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3304
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ an ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            26991
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_sigmaI/netI    0.1096
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         24.71
_reflns_number_total             5694
_reflns_number_gt                3356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v. 2009.3'
_computing_cell_refinement       'Bruker APEX2 v. 2009.3'
_computing_data_reduction        'Bruker APEX2 v. 2009.3'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  CIFTAB

_refine_special_details          
; 
Hydrogens on the methyl group closest to the cobalt center were refined to see
agostic interactions. 

Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0723P)²+12.8046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5694
_refine_ls_number_parameters     522
_refine_ls_number_restraints     890
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.001
_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
C100 C 0.2500 -0.1528(14) 0.0000 0.093(4) Uiso 1 2 d SU . .
N100 N 0.2167(5) -0.0685(11) 0.0084(6) 0.203(5) Uiso 1 1 d U . .
C101 C 0.2809(7) -0.2628(16) -0.0005(9) 0.232(8) Uiso 1 1 d U . .
H20A H 0.1975(14) -0.124(3) 0.1598(15) -0.010(9) Uiso 1 1 d . . .
H20B H 0.1998(17) -0.256(4) 0.1335(16) 0.000(10) Uiso 1 1 d . . .
H20C H 0.1901(19) -0.248(4) 0.185(2) 0.022(14) Uiso 1 1 d . . .
Co1 Co 0.14763(3) 0.04076(6) 0.13820(3) 0.0166(2) Uani 1 1 d U . .
N3 N 0.09464(16) -0.0456(3) 0.15941(16) 0.0157(9) Uani 1 1 d U . .
N4 N 0.10802(16) -0.0269(4) 0.06107(17) 0.0192(9) Uani 1 1 d U . .
N2 N 0.09980(16) 0.1957(3) 0.13055(17) 0.0192(9) Uani 1 1 d U . .
N1 N 0.19398(16) 0.0802(3) 0.21823(17) 0.0192(9) Uani 1 1 d U . .
N5 N 0.20643(18) 0.1042(4) 0.11751(17) 0.0224(10) Uani 1 1 d U . .
C12 C 0.0867(2) 0.2752(4) 0.0890(2) 0.0247(12) Uani 1 1 d U . .
H12 H 0.1010 0.2619 0.0614 0.030 Uiso 1 1 calc R . .
C14 C 0.0263(2) -0.0482(4) 0.1998(2) 0.0209(11) Uani 1 1 d U . .
H14 H 0.0094 -0.0110 0.2216 0.025 Uiso 1 1 calc R . .
C25 C 0.0959(2) 0.0361(5) 0.0139(2) 0.0263(12) Uani 1 1 d U . .
H25 H 0.1056 0.1170 0.0183 0.032 Uiso 1 1 calc R . .
C11 C 0.0537(2) 0.3755(5) 0.0841(2) 0.0315(13) Uani 1 1 d U . .
H11 H 0.0449 0.4286 0.0535 0.038 Uiso 1 1 calc R . .
C8 C 0.0807(2) 0.2175(4) 0.1706(2) 0.0192(11) Uani 1 1 d U . .
C18 C 0.1115(2) -0.2125(4) 0.1095(2) 0.0227(12) Uani 1 1 d U . .
C17 C 0.0781(2) -0.1558(4) 0.1399(2) 0.0186(11) Uani 1 1 d U . .
C15 C 0.0067(2) -0.1574(5) 0.1768(2) 0.0242(12) Uani 1 1 d U . .
H15 H -0.0253 -0.1939 0.1809 0.029 Uiso 1 1 calc R . .
C19 C 0.0947(2) -0.3416(5) 0.0972(2) 0.0297(13) Uani 1 1 d U . .
H19A H 0.1039 -0.3825 0.1330 0.045 Uiso 1 1 calc R . .
H19B H 0.1177 -0.3767 0.0790 0.045 Uiso 1 1 calc R . .
H19C H 0.0517 -0.3484 0.0716 0.045 Uiso 1 1 calc R . .
C6 C 0.0972(2) 0.1246(4) 0.2179(2) 0.0192(11) Uani 1 1 d U . .
C5 C 0.1659(2) 0.1104(4) 0.2502(2) 0.0185(11) Uani 1 1 d U . .
C13 C 0.0707(2) 0.0067(4) 0.1911(2) 0.0185(11) Uani 1 1 d U . .
C23 C 0.0578(2) -0.1272(5) -0.0466(2) 0.0339(14) Uani 1 1 d U . .
H23 H 0.0404 -0.1616 -0.0835 0.041 Uiso 1 1 calc R . .
C4 C 0.1982(2) 0.1243(5) 0.3090(2) 0.0290(13) Uani 1 1 d U . .
H4 H 0.1783 0.1451 0.3312 0.035 Uiso 1 1 calc R . .
C20 C 0.1798(2) -0.2075(5) 0.1477(3) 0.0238(12) Uani 1 1 d U . .
C1 C 0.2543(2) 0.0669(4) 0.2442(2) 0.0238(12) Uani 1 1 d U . .
H1 H 0.2739 0.0470 0.2216 0.029 Uiso 1 1 calc R . .
C21 C 0.0953(2) -0.1432(4) 0.0545(2) 0.0210(11) Uani 1 1 d U . .
C3 C 0.2598(2) 0.1077(5) 0.3350(2) 0.0320(14) Uani 1 1 d U . .
H3 H 0.2821 0.1147 0.3753 0.038 Uiso 1 1 calc R . .
C7 C 0.0731(2) 0.1615(5) 0.2601(2) 0.0268(13) Uani 1 1 d U . .
H7A H 0.0296 0.1725 0.2395 0.040 Uiso 1 1 calc R . .
H7B H 0.0921 0.2350 0.2786 0.040 Uiso 1 1 calc R . .
H7C H 0.0822 0.1005 0.2891 0.040 Uiso 1 1 calc R . .
C2 C 0.2883(2) 0.0811(5) 0.3023(2) 0.0281(13) Uani 1 1 d U . .
H2 H 0.3306 0.0726 0.3193 0.034 Uiso 1 1 calc R . .
C9 C 0.0487(2) 0.3187(4) 0.1687(2) 0.0262(12) Uani 1 1 d U . .
H9 H 0.0370 0.3340 0.1979 0.031 Uiso 1 1 calc R . .
C26 C 0.2410(2) 0.1297(5) 0.1025(2) 0.0249(12) Uani 1 1 d U . .
C16 C 0.0334(2) -0.2133(5) 0.1479(2) 0.0222(12) Uani 1 1 d U . .
H16 H 0.0215 -0.2902 0.1336 0.027 Uiso 1 1 calc R . .
C27 C 0.2842(2) 0.1635(5) 0.0815(2) 0.0327(14) Uani 1 1 d U . .
H27A H 0.2850 0.1039 0.0550 0.049 Uiso 1 1 calc R . .
H27B H 0.3242 0.1706 0.1138 0.049 Uiso 1 1 calc R . .
H27C H 0.2724 0.2388 0.0617 0.049 Uiso 1 1 calc R . .
C22 C 0.0704(2) -0.1946(5) 0.0010(2) 0.0282(13) Uani 1 1 d U . .
H22 H 0.0621 -0.2761 -0.0029 0.034 Uiso 1 1 calc R . .
C24 C 0.0705(2) -0.0091(5) -0.0402(2) 0.0355(14) Uani 1 1 d U . .
H24 H 0.0618 0.0394 -0.0724 0.043 Uiso 1 1 calc R . .
C10 C 0.0340(2) 0.3963(5) 0.1242(3) 0.0325(14) Uani 1 1 d U . .
H10 H 0.0105 0.4635 0.1214 0.039 Uiso 1 1 calc R . .
S1A S 0.38499(9) 0.3652(2) 0.04484(13) 0.0270(9) Uani 0.687(7) 1 d PU A 1
F1A F 0.3285(3) 0.5508(7) -0.0101(4) 0.084(3) Uani 0.687(7) 1 d PU A 1
F2A F 0.2997(4) 0.4856(9) 0.0506(4) 0.051(2) Uani 0.687(7) 1 d PU A 1
F3A F 0.3853(6) 0.5807(7) 0.0786(5) 0.076(3) Uani 0.687(7) 1 d PU A 1
O2A O 0.3961(6) 0.3200(8) 0.1014(6) 0.046(3) Uani 0.687(7) 1 d PU A 1
C28A C 0.3480(4) 0.5030(9) 0.0414(5) 0.048(2) Uani 0.687(7) 1 d PU A 1
S1B S 0.3777(2) 0.4184(6) 0.0128(3) 0.0282(18) Uani 0.313(7) 1 d PU A 2
O2B O 0.3460(9) 0.5113(19) -0.0246(8) 0.064(5) Uani 0.313(7) 1 d PU A 2
F3B F 0.3934(12) 0.544(2) 0.1032(8) 0.072(6) Uani 0.313(7) 1 d PU A 2
F2B F 0.3160(8) 0.4554(19) 0.0728(7) 0.038(4) Uani 0.313(7) 1 d PU A 2
F1B F 0.4015(13) 0.371(2) 0.1146(10) 0.080(7) Uani 0.313(7) 1 d PU A 2
C28B C 0.3720(8) 0.449(2) 0.0776(9) 0.038(4) Uani 0.313(7) 1 d PU A 2
O1A O 0.34276(17) 0.3031(4) -0.00280(18) 0.0511(12) Uani 1 1 d U . .
O3 O 0.43837(16) 0.4034(4) 0.03632(17) 0.0430(11) Uani 1 1 d U . .
S2 S 0.38675(6) 0.93436(13) 0.23115(6) 0.0304(4) Uani 1 1 d U . .
O6 O 0.45070(15) 0.9291(3) 0.26361(15) 0.0330(10) Uani 1 1 d U . .
O5 O 0.35356(15) 0.8849(3) 0.25913(16) 0.0363(10) Uani 1 1 d U . .
O4 O 0.36340(17) 1.0431(4) 0.20200(17) 0.0453(11) Uani 1 1 d U . .
F6 F 0.38972(18) 0.7243(4) 0.19293(17) 0.0735(12) Uani 1 1 d U . .
F4 F 0.31353(16) 0.8268(4) 0.13752(16) 0.0726(13) Uani 1 1 d U . .
F5 F 0.39989(17) 0.8646(4) 0.14307(16) 0.0771(13) Uani 1 1 d U . .
C29 C 0.3724(3) 0.8337(7) 0.1737(3) 0.0464(16) Uani 1 1 d U . .


_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
C100 N100 1.353(14) 2 ?
C100 N100 1.353(14) . ?
C100 C101 1.478(18) 2 ?
C100 C101 1.478(18) . ?
N100 N100 1.90(2) 2 ?
C101 C101 1.55(3) 2 ?
Co1 N5 1.919(4) . ?
Co1 N3 1.920(4) . ?
Co1 N1 1.940(4) . ?
Co1 N4 1.967(4) . ?
Co1 N2 2.095(4) . ?
N3 C17 1.352(6) . ?
N3 C13 1.360(6) . ?
N4 C25 1.343(6) . ?
N4 C21 1.361(6) . ?
N2 C12 1.341(6) . ?
N2 C8 1.354(6) . ?
N1 C1 1.354(6) . ?
N1 C5 1.357(6) . ?
N5 C26 1.134(6) . ?
C12 C11 1.384(7) . ?
C12 H12 0.9500 . ?
C14 C13 1.376(6) . ?
C14 C15 1.378(7) . ?
C14 H14 0.9500 . ?
C25 C24 1.368(7) . ?
C25 H25 0.9500 . ?
C11 C10 1.364(8) . ?
C11 H11 0.9500 . ?
C8 C9 1.395(7) . ?
C8 C6 1.542(7) . ?
C18 C19 1.529(7) . ?
C18 C17 1.530(7) . ?
C18 C21 1.531(7) . ?
C18 C20 1.542(7) . ?
C17 C16 1.390(6) . ?
C15 C16 1.368(7) . ?
C15 H15 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 C13 1.527(7) . ?
C6 C7 1.535(6) . ?
C6 C5 1.542(6) . ?
C5 C4 1.391(7) . ?
C23 C22 1.376(7) . ?
C23 C24 1.379(8) . ?
C23 H23 0.9500 . ?
C4 C3 1.387(7) . ?
C4 H4 0.9500 . ?
C20 H20A 1.04(4) . ?
C20 H20B 0.92(4) . ?
C20 H20C 1.00(5) . ?
C1 C2 1.380(7) . ?
C1 H1 0.9500 . ?
C21 C22 1.384(7) . ?
C3 C2 1.370(7) . ?
C3 H3 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 H2 0.9500 . ?
C9 C10 1.378(8) . ?
C9 H9 0.9500 . ?
C26 C27 1.464(7) . ?
C16 H16 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C10 H10 0.9500 . ?
S1A O1A 1.412(4) . ?
S1A O2A 1.473(14) . ?
S1A O3 1.510(4) . ?
S1A C28A 1.807(11) . ?
F1A C28A 1.329(13) . ?
F2A C28A 1.344(12) . ?
F3A C28A 1.339(14) . ?
S1B O3 1.365(6) . ?
S1B O2B 1.42(2) . ?
S1B O1A 1.532(7) . ?
S1B C28B 1.80(2) . ?
F3B C28B 1.26(3) . ?
F2B C28B 1.35(3) . ?
F1B C28B 1.27(3) . ?
S2 O6 1.434(4) . ?
S2 O4 1.439(4) . ?
S2 O5 1.444(4) . ?
S2 C29 1.798(7) . ?
F6 C29 1.344(8) . ?
F4 C29 1.347(7) . ?
F5 C29 1.317(7) . ?

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
N100 C100 N100 89.1(15) 2 . ?
N100 C100 C101 165.5(12) 2 2 ?
N100 C100 C101 104.2(8) . 2 ?
N100 C100 C101 104.2(8) 2 . ?
N100 C100 C101 165.5(12) . . ?
C101 C100 C101 63.3(14) 2 . ?
C100 N100 N100 45.5(7) . 2 ?
C100 C101 C101 58.3(7) . 2 ?
N5 Co1 N3 171.13(17) . . ?
N5 Co1 N1 93.21(17) . . ?
N3 Co1 N1 87.80(16) . . ?
N5 Co1 N4 87.41(16) . . ?
N3 Co1 N4 90.02(16) . . ?
N1 Co1 N4 169.59(17) . . ?
N5 Co1 N2 97.33(16) . . ?
N3 Co1 N2 91.52(16) . . ?
N1 Co1 N2 86.85(16) . . ?
N4 Co1 N2 103.38(16) . . ?
C17 N3 C13 119.8(4) . . ?
C17 N3 Co1 120.2(3) . . ?
C13 N3 Co1 119.9(3) . . ?
C25 N4 C21 117.6(4) . . ?
C25 N4 Co1 122.5(3) . . ?
C21 N4 Co1 119.7(3) . . ?
C12 N2 C8 117.5(4) . . ?
C12 N2 Co1 124.9(3) . . ?
C8 N2 Co1 117.6(3) . . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Co1 120.5(3) . . ?
C5 N1 Co1 120.3(3) . . ?
C26 N5 Co1 172.2(4) . . ?
N2 C12 C11 123.7(5) . . ?
N2 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N4 C25 C24 124.0(5) . . ?
N4 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
C10 C11 C12 118.5(5) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
N2 C8 C9 121.2(5) . . ?
N2 C8 C6 115.9(4) . . ?
C9 C8 C6 122.9(5) . . ?
C19 C18 C17 111.0(4) . . ?
C19 C18 C21 111.6(4) . . ?
C17 C18 C21 107.2(4) . . ?
C19 C18 C20 106.9(4) . . ?
C17 C18 C20 110.3(4) . . ?
C21 C18 C20 109.9(4) . . ?
N3 C17 C16 120.9(4) . . ?
N3 C17 C18 116.5(4) . . ?
C16 C17 C18 122.6(4) . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C6 C7 110.2(4) . . ?
C13 C6 C8 109.5(4) . . ?
C7 C6 C8 109.9(4) . . ?
C13 C6 C5 107.9(4) . . ?
C7 C6 C5 109.2(4) . . ?
C8 C6 C5 110.1(4) . . ?
N1 C5 C4 120.6(4) . . ?
N1 C5 C6 116.2(4) . . ?
C4 C5 C6 123.2(4) . . ?
N3 C13 C14 120.4(4) . . ?
N3 C13 C6 116.8(4) . . ?
C14 C13 C6 122.8(4) . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C18 C20 H20A 115.2(19) . . ?
C18 C20 H20B 111(2) . . ?
H20A C20 H20B 116(3) . . ?
C18 C20 H20C 110(3) . . ?
H20A C20 H20C 104(3) . . ?
H20B C20 H20C 99(4) . . ?
N1 C1 C2 122.5(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
N4 C21 C22 121.1(5) . . ?
N4 C21 C18 116.0(4) . . ?
C22 C21 C18 122.9(5) . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
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 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N5 C26 C27 178.2(6) . . ?
C15 C16 C17 118.9(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C25 C24 C23 118.1(6) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
O1A S1A O2A 116.2(5) . . ?
O1A S1A O3 111.9(3) . . ?
O2A S1A O3 118.0(6) . . ?
O1A S1A C28A 103.4(5) . . ?
O2A S1A C28A 102.6(6) . . ?
O3 S1A C28A 101.8(4) . . ?
F1A C28A F3A 106.6(9) . . ?
F1A C28A F2A 106.9(9) . . ?
F3A C28A F2A 110.7(10) . . ?
F1A C28A S1A 110.8(8) . . ?
F3A C28A S1A 111.7(8) . . ?
F2A C28A S1A 109.9(8) . . ?
O3 S1B O2B 124.6(9) . . ?
O3 S1B O1A 113.3(5) . . ?
O2B S1B O1A 112.6(10) . . ?
O3 S1B C28B 97.9(8) . . ?
O2B S1B C28B 104.6(11) . . ?
O1A S1B C28B 98.1(8) . . ?
F3B C28B F1B 103(2) . . ?
F3B C28B F2B 100(2) . . ?
F1B C28B F2B 110(2) . . ?
F3B C28B S1B 118.2(17) . . ?
F1B C28B S1B 108.7(19) . . ?
F2B C28B S1B 116.1(15) . . ?
S1A O1A S1B 38.8(2) . . ?
S1B O3 S1A 39.7(3) . . ?
O6 S2 O4 115.4(2) . . ?
O6 S2 O5 114.9(2) . . ?
O4 S2 O5 114.8(2) . . ?
O6 S2 C29 102.8(3) . . ?
O4 S2 C29 103.2(3) . . ?
O5 S2 C29 103.2(3) . . ?
F5 C29 F6 108.1(5) . . ?
F5 C29 F4 106.7(5) . . ?
F6 C29 F4 106.0(6) . . ?
F5 C29 S2 112.0(5) . . ?
F6 C29 S2 111.9(4) . . ?
F4 C29 S2 111.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C101 C100 N100 N100 -174.0(9) 2 . . 2 ?
C101 C100 N100 N100 156(4) . . . 2 ?
N100 C100 C101 C101 -172.0(12) 2 . . 2 ?
N100 C100 C101 C101 32(5) . . . 2 ?
N5 Co1 N3 C17 -35.2(13) . . . . ?
N1 Co1 N3 C17 -131.9(4) . . . . ?
N4 Co1 N3 C17 37.9(4) . . . . ?
N2 Co1 N3 C17 141.3(4) . . . . ?
N5 Co1 N3 C13 149.0(10) . . . . ?
N1 Co1 N3 C13 52.2(4) . . . . ?
N4 Co1 N3 C13 -137.9(4) . . . . ?
N2 Co1 N3 C13 -34.5(4) . . . . ?
N5 Co1 N4 C25 -49.0(4) . . . . ?
N3 Co1 N4 C25 139.5(4) . . . . ?
N1 Co1 N4 C25 -142.6(8) . . . . ?
N2 Co1 N4 C25 47.9(4) . . . . ?
N5 Co1 N4 C21 126.9(3) . . . . ?
N3 Co1 N4 C21 -44.6(3) . . . . ?
N1 Co1 N4 C21 33.2(10) . . . . ?
N2 Co1 N4 C21 -136.2(3) . . . . ?
N5 Co1 N2 C12 40.4(4) . . . . ?
N3 Co1 N2 C12 -139.0(4) . . . . ?
N1 Co1 N2 C12 133.2(4) . . . . ?
N4 Co1 N2 C12 -48.7(4) . . . . ?
N5 Co1 N2 C8 -139.4(3) . . . . ?
N3 Co1 N2 C8 41.1(3) . . . . ?
N1 Co1 N2 C8 -46.6(3) . . . . ?
N4 Co1 N2 C8 131.5(3) . . . . ?
N5 Co1 N1 C1 -39.7(4) . . . . ?
N3 Co1 N1 C1 131.4(4) . . . . ?
N4 Co1 N1 C1 53.4(10) . . . . ?
N2 Co1 N1 C1 -136.9(4) . . . . ?
N5 Co1 N1 C5 146.8(4) . . . . ?
N3 Co1 N1 C5 -42.0(4) . . . . ?
N4 Co1 N1 C5 -120.1(8) . . . . ?
N2 Co1 N1 C5 49.6(4) . . . . ?
N3 Co1 N5 C26 30(4) . . . . ?
N1 Co1 N5 C26 126(3) . . . . ?
N4 Co1 N5 C26 -43(3) . . . . ?
N2 Co1 N5 C26 -146(3) . . . . ?
C8 N2 C12 C11 -1.9(7) . . . . ?
Co1 N2 C12 C11 178.2(4) . . . . ?
C21 N4 C25 C24 1.5(7) . . . . ?
Co1 N4 C25 C24 177.5(4) . . . . ?
N2 C12 C11 C10 1.2(8) . . . . ?
C12 N2 C8 C9 0.0(6) . . . . ?
Co1 N2 C8 C9 179.9(3) . . . . ?
C12 N2 C8 C6 -179.4(4) . . . . ?
Co1 N2 C8 C6 0.4(5) . . . . ?
C13 N3 C17 C16 5.2(7) . . . . ?
Co1 N3 C17 C16 -170.6(4) . . . . ?
C13 N3 C17 C18 -174.4(4) . . . . ?
Co1 N3 C17 C18 9.8(6) . . . . ?
C19 C18 C17 N3 172.1(4) . . . . ?
C21 C18 C17 N3 -65.8(5) . . . . ?
C20 C18 C17 N3 53.8(6) . . . . ?
C19 C18 C17 C16 -7.4(7) . . . . ?
C21 C18 C17 C16 114.7(5) . . . . ?
C20 C18 C17 C16 -125.7(5) . . . . ?
C13 C14 C15 C16 3.4(7) . . . . ?
N2 C8 C6 C13 -59.3(5) . . . . ?
C9 C8 C6 C13 121.3(5) . . . . ?
N2 C8 C6 C7 179.6(4) . . . . ?
C9 C8 C6 C7 0.1(6) . . . . ?
N2 C8 C6 C5 59.2(5) . . . . ?
C9 C8 C6 C5 -120.3(5) . . . . ?
C1 N1 C5 C4 -1.8(7) . . . . ?
Co1 N1 C5 C4 171.8(4) . . . . ?
C1 N1 C5 C6 179.8(4) . . . . ?
Co1 N1 C5 C6 -6.7(6) . . . . ?
C13 C6 C5 N1 61.6(5) . . . . ?
C7 C6 C5 N1 -178.7(4) . . . . ?
C8 C6 C5 N1 -57.9(5) . . . . ?
C13 C6 C5 C4 -116.8(5) . . . . ?
C7 C6 C5 C4 3.0(7) . . . . ?
C8 C6 C5 C4 123.7(5) . . . . ?
C17 N3 C13 C14 -5.0(7) . . . . ?
Co1 N3 C13 C14 170.8(3) . . . . ?
C17 N3 C13 C6 172.5(4) . . . . ?
Co1 N3 C13 C6 -11.7(6) . . . . ?
C15 C14 C13 N3 0.7(7) . . . . ?
C15 C14 C13 C6 -176.6(4) . . . . ?
C7 C6 C13 N3 -170.4(4) . . . . ?
C8 C6 C13 N3 68.7(5) . . . . ?
C5 C6 C13 N3 -51.2(5) . . . . ?
C7 C6 C13 C14 7.0(7) . . . . ?
C8 C6 C13 C14 -114.0(5) . . . . ?
C5 C6 C13 C14 126.2(5) . . . . ?
N1 C5 C4 C3 0.3(8) . . . . ?
C6 C5 C4 C3 178.6(5) . . . . ?
C5 N1 C1 C2 1.0(7) . . . . ?
Co1 N1 C1 C2 -172.5(4) . . . . ?
C25 N4 C21 C22 -0.4(7) . . . . ?
Co1 N4 C21 C22 -176.5(3) . . . . ?
C25 N4 C21 C18 178.3(4) . . . . ?
Co1 N4 C21 C18 2.2(5) . . . . ?
C19 C18 C21 N4 179.3(4) . . . . ?
C17 C18 C21 N4 57.7(5) . . . . ?
C20 C18 C21 N4 -62.2(5) . . . . ?
C19 C18 C21 C22 -2.0(6) . . . . ?
C17 C18 C21 C22 -123.7(5) . . . . ?
C20 C18 C21 C22 116.5(5) . . . . ?
C5 C4 C3 C2 1.9(8) . . . . ?
C4 C3 C2 C1 -2.6(8) . . . . ?
N1 C1 C2 C3 1.2(8) . . . . ?
N2 C8 C9 C10 2.5(7) . . . . ?
C6 C8 C9 C10 -178.1(4) . . . . ?
Co1 N5 C26 C27 87(20) . . . . ?
C14 C15 C16 C17 -3.2(7) . . . . ?
N3 C17 C16 C15 -1.1(7) . . . . ?
C18 C17 C16 C15 178.5(5) . . . . ?
C24 C23 C22 C21 0.4(8) . . . . ?
N4 C21 C22 C23 -0.5(7) . . . . ?
C18 C21 C22 C23 -179.1(4) . . . . ?
N4 C25 C24 C23 -1.6(8) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
C12 C11 C10 C9 1.4(7) . . . . ?
C8 C9 C10 C11 -3.2(7) . . . . ?
O1A S1A C28A F1A -51.8(7) . . . . ?
O2A S1A C28A F1A -173.1(8) . . . . ?
O3 S1A C28A F1A 64.4(8) . . . . ?
O1A S1A C28A F3A -170.5(7) . . . . ?
O2A S1A C28A F3A 68.2(9) . . . . ?
O3 S1A C28A F3A -54.3(8) . . . . ?
O1A S1A C28A F2A 66.1(9) . . . . ?
O2A S1A C28A F2A -55.1(10) . . . . ?
O3 S1A C28A F2A -177.6(8) . . . . ?
O3 S1B C28B F3B 69(2) . . . . ?
O2B S1B C28B F3B -60(2) . . . . ?
O1A S1B C28B F3B -176(2) . . . . ?
O3 S1B C28B F1B -48(2) . . . . ?
O2B S1B C28B F1B -177(2) . . . . ?
O1A S1B C28B F1B 66.6(18) . . . . ?
O3 S1B C28B F2B -172.4(17) . . . . ?
O2B S1B C28B F2B 59(2) . . . . ?
O1A S1B C28B F2B -57.3(19) . . . . ?
O2A S1A O1A S1B 167.8(7) . . . . ?
O3 S1A O1A S1B -52.6(4) . . . . ?
C28A S1A O1A S1B 56.2(5) . . . . ?
O3 S1B O1A S1A 62.6(5) . . . . ?
O2B S1B O1A S1A -149.2(9) . . . . ?
C28B S1B O1A S1A -39.7(8) . . . . ?
O2B S1B O3 S1A 161.6(11) . . . . ?
O1A S1B O3 S1A -54.7(5) . . . . ?
C28B S1B O3 S1A 47.8(9) . . . . ?
O1A S1A O3 S1B 61.1(4) . . . . ?
O2A S1A O3 S1B -160.1(6) . . . . ?
C28A S1A O3 S1B -48.8(5) . . . . ?
O6 S2 C29 F5 -59.8(5) . . . . ?
O4 S2 C29 F5 60.6(5) . . . . ?
O5 S2 C29 F5 -179.6(4) . . . . ?
O6 S2 C29 F6 61.7(5) . . . . ?
O4 S2 C29 F6 -177.9(4) . . . . ?
O5 S2 C29 F6 -58.1(5) . . . . ?
O6 S2 C29 F4 -179.5(4) . . . . ?
O4 S2 C29 F4 -59.2(5) . . . . ?
O5 S2 C29 F4 60.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 976589'
