 
data_retry
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C59 H39 Co F6 '
_chemical_formula_sum
 'C59 H39 Co F6 '
_chemical_formula_weight          920.83
 
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'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co'  'Co'   0.3494   0.9721
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting           orthorhombic 
_symmetry_space_group_name_H-M    P2(1)2(1)2(1)
_symmetry_space_group_name_hall   'P 2ac 2ab'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 
_cell_length_a                    15.3812(4)
_cell_length_b                    16.5363(5)
_cell_length_c                    17.3954(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      4424.5(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     16445
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        cube
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     0.691
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              948
_exptl_absorpt_coefficient_mu     0.227
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9560
_exptl_absorpt_correction_T_max   0.9560
_exptl_absorpt_process_details    'SORTAV (R.H.Blessing, 1995, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             21950
_diffrn_reflns_av_R_equivalents   0.0584
_diffrn_reflns_av_sigmaI/netI     0.0797
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          2.92
_diffrn_reflns_theta_max          27.46
_reflns_number_total              9686
_reflns_number_gt                 7543
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'PLATON (Watkin, Pearce 1995)'
_computing_publication_material   SHELXL-97
 
_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 > 2σ(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)+(0.0558P)²+0.0000P] 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_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.012(11)
_refine_ls_number_reflns          9686
_refine_ls_number_parameters      597
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0704
_refine_ls_R_factor_gt            0.0467
_refine_ls_wR_factor_ref          0.1068
_refine_ls_wR_factor_gt           0.0975
_refine_ls_goodness_of_fit_ref    0.971
_refine_ls_restrained_S_all       0.971
_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 0.52271(18) 0.48881(15) 1.07031(14) 0.0207(5) Uani 0.50 1 d P . .
C2 C 0.52927(17) 0.42619(16) 1.01205(14) 0.0208(5) Uani 0.50 1 d P . .
C3 C 0.61557(16) 0.45640(17) 0.99101(14) 0.0223(6) Uani 0.50 1 d P . .
C4 C 0.60840(16) 0.51973(16) 1.04966(15) 0.0215(6) Uani 0.50 1 d P . .
C5 C 0.47568(18) 0.35262(16) 0.99659(13) 0.0226(6) Uani 0.50 1 d P . .
C6 C 0.39816(16) 0.35876(18) 0.95455(15) 0.0263(6) Uani 0.50 1 d P . .
H6 H 0.3819 0.4095 0.9334 0.032 Uiso 0.50 1 calc PR . .
C7 C 0.34480(19) 0.2924(2) 0.94319(16) 0.0331(7) Uani 0.50 1 d P . .
H7 H 0.2920 0.2984 0.9155 0.040 Uiso 0.50 1 calc PR . .
C8 C 0.36770(19) 0.21787(19) 0.97167(18) 0.0347(7) Uani 0.50 1 d P . .
H8 H 0.3316 0.1722 0.9629 0.042 Uiso 0.50 1 calc PR . .
C9 C 0.44388(19) 0.20997(19) 1.01321(16) 0.0319(7) Uani 0.50 1 d P . .
H9 H 0.4600 0.1585 1.0329 0.038 Uiso 0.50 1 calc PR . .
C10 C 0.49709(16) 0.27636(16) 1.02647(15) 0.0248(6) Uani 0.50 1 d P . .
C11 C 0.57380(19) 0.26465(18) 1.07818(17) 0.0304(7) Uani 0.50 1 d P . .
C12 C 0.67288(17) 0.57511(18) 1.08523(15) 0.0243(6) Uani 0.50 1 d P . .
C13 C 0.68121(19) 0.65451(18) 1.06063(17) 0.0307(7) Uani 0.50 1 d P . .
H13 H 0.6425 0.6745 1.0226 0.037 Uiso 0.50 1 calc PR . .
C14 C 0.74500(19) 0.7057(2) 1.09032(19) 0.0380(8) Uani 0.50 1 d P . .
H14 H 0.7500 0.7595 1.0717 0.046 Uiso 0.50 1 calc PR . .
C15 C 0.8005(2) 0.6786(2) 1.14640(18) 0.0380(8) Uani 0.50 1 d P . .
H15 H 0.8443 0.7132 1.1663 0.046 Uiso 0.50 1 calc PR . .
C16 C 0.79211(18) 0.6005(2) 1.17383(18) 0.0333(7) Uani 0.50 1 d P . .
H16 H 0.8299 0.5819 1.2133 0.040 Uiso 0.50 1 calc PR . .
C17 C 0.72925(17) 0.54904(17) 1.14441(15) 0.0249(6) Uani 0.50 1 d P . .
C18 C 0.72244(19) 0.4660(2) 1.17763(16) 0.0317(6) Uani 0.50 1 d P . .
C19 C 0.68298(17) 0.42860(16) 0.93840(15) 0.0221(6) Uani 0.50 1 d P . .
C20 C 0.67002(19) 0.35981(18) 0.89271(16) 0.0283(6) Uani 0.50 1 d P . .
H20 H 0.6157 0.3326 0.8941 0.034 Uiso 0.50 1 calc PR . .
C21 C 0.73532(19) 0.33128(19) 0.84578(16) 0.0312(7) Uani 0.50 1 d P . .
H21 H 0.7251 0.2845 0.8154 0.037 Uiso 0.50 1 calc PR . .
C22 C 0.81595(19) 0.3694(2) 0.84170(16) 0.0334(7) Uani 0.50 1 d P . .
C23 C 0.82817(18) 0.4386(2) 0.88498(17) 0.0337(7) Uani 0.50 1 d P . .
H23 H 0.8819 0.4667 0.8818 0.040 Uiso 0.50 1 calc PR . .
C24 C 0.5295(2) 0.5734(2) 0.85114(16) 0.0356(7) Uani 0.50 1 d P . .
H24 H 0.5669 0.5519 0.8128 0.043 Uiso 0.50 1 calc PR . .
C240 C 0.76328(17) 0.4678(2) 0.93295(16) 0.0305(6) Uani 0.50 1 d P . .
H240 H 0.7736 0.5151 0.9625 0.037 Uiso 0.50 1 calc PR . .
C25 C 0.8870(2) 0.3346(3) 0.79200(19) 0.0499(10) Uani 0.50 1 d P . .
H25A H 0.9376 0.3706 0.7930 0.075 Uiso 0.50 1 calc PR . .
H25B H 0.8660 0.3293 0.7391 0.075 Uiso 0.50 1 calc PR . .
H25C H 0.9037 0.2812 0.8116 0.075 Uiso 0.50 1 calc PR . .
C250 C 0.54898(18) 0.6383(2) 0.89966(18) 0.0352(7) Uani 0.50 1 d P . .
H250 H 0.6017 0.6682 0.8998 0.042 Uiso 0.50 1 calc PR . .
C26 C 0.45862(16) 0.50622(17) 1.13111(14) 0.0225(6) Uani 0.50 1 d P . .
C260 C 0.47679(18) 0.65196(17) 0.94875(17) 0.0303(6) Uani 0.50 1 d P . .
H260 H 0.4727 0.6923 0.9875 0.036 Uiso 0.50 1 calc PR . .
C27 C 0.45634(17) 0.58136(18) 1.16632(16) 0.0283(7) Uani 0.50 1 d P . .
H27 H 0.4958 0.6224 1.1507 0.034 Uiso 0.50 1 calc PR . .
C270 C 0.41168(18) 0.59430(18) 0.92940(16) 0.0270(6) Uani 0.50 1 d P . .
C28 C 0.39660(18) 0.5970(2) 1.22432(17) 0.0306(7) Uani 0.50 1 d P . .
H28 H 0.3962 0.6486 1.2483 0.037 Uiso 0.50 1 calc PR . .
C29 C 0.33770(17) 0.5388(2) 1.24785(15) 0.0296(6) Uani 0.50 1 d P . .
C30 C 0.2723(2) 0.5557(2) 1.31061(18) 0.0422(8) Uani 0.50 1 d P . .
H30A H 0.3009 0.5845 1.3529 0.063 Uiso 0.50 1 calc PR . .
H30B H 0.2486 0.5045 1.3297 0.063 Uiso 0.50 1 calc PR . .
H30C H 0.2251 0.5890 1.2900 0.063 Uiso 0.50 1 calc PR . .
C31 C 0.33948(19) 0.4640(2) 1.21195(16) 0.0325(7) Uani 0.50 1 d P . .
H31 H 0.2990 0.4236 1.2269 0.039 Uiso 0.50 1 calc PR . .
C32 C 0.39981(18) 0.44725(19) 1.15411(16) 0.0313(7) Uani 0.50 1 d P . .
H32 H 0.4006 0.3955 1.1305 0.038 Uiso 0.50 1 calc PR . .
C33 C 0.44460(17) 0.5450(2) 0.86855(15) 0.0288(6) Uani 0.50 1 d P . .
H33 H 0.4152 0.5014 0.8443 0.035 Uiso 0.50 1 calc PR . .
C38 C 0.32696(17) 0.58929(17) 0.96445(17) 0.0281(6) Uani 0.50 1 d P . .
C39 C 0.25742(18) 0.58893(18) 0.99388(16) 0.0280(7) Uani 0.50 1 d P . .
C40 C 0.17182(17) 0.58727(16) 1.03236(17) 0.0262(6) Uani 0.50 1 d P . .
C41 C 0.09474(17) 0.61022(18) 0.98063(17) 0.0282(7) Uani 0.50 1 d P . .
C42 C 0.0984(2) 0.6282(2) 0.90312(18) 0.0350(7) Uani 0.50 1 d P . .
H42 H 0.1526 0.6288 0.8768 0.042 Uiso 0.50 1 calc PR . .
C43 C 0.0214(2) 0.6455(2) 0.86422(18) 0.0462(8) Uani 0.50 1 d P . .
H43 H 0.0231 0.6578 0.8109 0.055 Uiso 0.50 1 calc PR . .
C44 C -0.0569(2) 0.6451(2) 0.9019(2) 0.0458(9) Uani 0.50 1 d P . .
H44 H -0.1089 0.6573 0.8749 0.055 Uiso 0.50 1 calc PR . .
C45 C -0.06000(19) 0.6267(2) 0.98025(19) 0.0383(8) Uani 0.50 1 d P . .
H45 H -0.1141 0.6264 1.0066 0.046 Uiso 0.50 1 calc PR . .
C46 C 0.01516(18) 0.60901(18) 1.01907(17) 0.0323(7) Uani 0.50 1 d P . .
C47 C 0.0231(2) 0.58443(19) 1.10313(16) 0.0336(7) Uani 0.50 1 d P . .
H47 H -0.0343 0.5835 1.1301 0.040 Uiso 0.50 1 calc PR . .
C48 C 0.08702(19) 0.64212(18) 1.14011(16) 0.0296(6) Uani 0.50 1 d P . .
C49 C 0.0735(2) 0.68877(19) 1.20573(17) 0.0370(8) Uani 0.50 1 d P . .
H49 H 0.0194 0.6868 1.2320 0.044 Uiso 0.50 1 calc PR . .
C50 C 0.1399(2) 0.7380(2) 1.23222(18) 0.0411(8) Uani 0.50 1 d P . .
H50 H 0.1312 0.7695 1.2773 0.049 Uiso 0.50 1 calc PR . .
C51 C 0.2178(2) 0.7419(2) 1.19437(18) 0.0390(8) Uani 0.50 1 d P . .
H51 H 0.2622 0.7768 1.2129 0.047 Uiso 0.50 1 calc PR . .
C52 C 0.2328(2) 0.69508(19) 1.12885(17) 0.0342(7) Uani 0.50 1 d P . .
H52 H 0.2871 0.6976 1.1029 0.041 Uiso 0.50 1 calc PR . .
C53 C 0.16751(19) 0.64516(18) 1.10240(16) 0.0276(6) Uani 0.50 1 d P . .
C54 C 0.0675(2) 0.50238(19) 1.10302(17) 0.0329(7) Uani 0.50 1 d P . .
C55 C 0.0376(2) 0.4314(2) 1.13455(19) 0.0423(8) Uani 0.50 1 d P . .
H55 H -0.0165 0.4301 1.1607 0.051 Uiso 0.50 1 calc PR . .
C56 C 0.0872(3) 0.3615(2) 1.1279(2) 0.0498(9) Uani 0.50 1 d P . .
H56 H 0.0672 0.3127 1.1506 0.060 Uiso 0.50 1 calc PR . .
C57 C 0.1656(2) 0.3621(2) 1.08852(19) 0.0442(8) Uani 0.50 1 d P . .
H57 H 0.1982 0.3137 1.0829 0.053 Uiso 0.50 1 calc PR . .
C58 C 0.1961(2) 0.43437(18) 1.05722(17) 0.0345(7) Uani 0.50 1 d P . .
H58 H 0.2502 0.4355 1.0309 0.041 Uiso 0.50 1 calc PR . .
C59 C 0.14829(19) 0.50346(18) 1.06431(16) 0.0287(6) Uani 0.50 1 d P . .
F1 F 0.58490(12) 0.18774(11) 1.09998(11) 0.0434(5) Uani 0.50 1 d P . .
F2 F 0.64990(10) 0.28684(11) 1.04651(10) 0.0353(4) Uani 0.50 1 d P . .
F3 F 0.56639(12) 0.30770(12) 1.14352(9) 0.0417(5) Uani 0.50 1 d P . .
F4 F 0.64463(12) 0.45203(12) 1.20993(10) 0.0434(5) Uani 0.50 1 d P . .
F5 F 0.73391(13) 0.40744(11) 1.12568(11) 0.0469(5) Uani 0.50 1 d P . .
F6 F 0.78157(13) 0.45233(13) 1.23334(11) 0.0518(5) Uani 0.50 1 d P . .
Co1 Co 0.52408(2) 0.53639(2) 0.965381(19) 0.02184(10) Uani 0.50 1 d P . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 1.452(4) . ?
C1 C4 1.459(4) . ?
C1 C26 1.474(4) . ?
C1 Co1 1.988(2) . ?
C2 C3 1.465(4) . ?
C2 C5 1.494(4) . ?
C2 Co1 1.997(3) . ?
C3 C19 1.457(4) . ?
C3 C4 1.466(4) . ?
C3 Co1 1.982(3) . ?
C4 C12 1.485(4) . ?
C4 Co1 1.977(3) . ?
C5 C10 1.403(4) . ?
C5 C6 1.402(4) . ?
C6 C7 1.385(4) . ?
C7 C8 1.374(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.389(4) . ?
C10 C11 1.496(4) . ?
C11 F1 1.338(3) . ?
C11 F2 1.345(3) . ?
C11 F3 1.346(3) . ?
C12 C13 1.387(4) . ?
C12 C17 1.413(4) . ?
C13 C14 1.395(4) . ?
C14 C15 1.371(5) . ?
C15 C16 1.382(5) . ?
C16 C17 1.386(4) . ?
C17 C18 1.494(4) . ?
C18 F5 1.336(3) . ?
C18 F4 1.342(3) . ?
C18 F6 1.348(3) . ?
C19 C240 1.398(4) . ?
C19 C20 1.402(4) . ?
C20 C21 1.378(4) . ?
C21 C22 1.393(4) . ?
C22 C23 1.384(5) . ?
C22 C25 1.508(4) . ?
C23 C240 1.388(4) . ?
C24 C250 1.398(5) . ?
C24 C33 1.420(4) . ?
C24 Co1 2.081(3) . ?
C250 C260 1.419(4) . ?
C250 Co1 2.072(3) . ?
C26 C27 1.386(4) . ?
C26 C32 1.389(4) . ?
C260 C270 1.423(4) . ?
C260 Co1 2.065(3) . ?
C27 C28 1.389(4) . ?
C270 C33 1.429(4) . ?
C270 C38 1.441(4) . ?
C270 Co1 2.073(3) . ?
C28 C29 1.384(4) . ?
C29 C31 1.385(5) . ?
C29 C30 1.510(4) . ?
C31 C32 1.397(4) . ?
C33 Co1 2.086(3) . ?
C38 C39 1.186(4) . ?
C39 C40 1.477(4) . ?
C40 C41 1.536(4) . ?
C40 C59 1.537(4) . ?
C40 C53 1.551(4) . ?
C41 C42 1.382(4) . ?
C41 C46 1.395(4) . ?
C42 C43 1.395(4) . ?
C43 C44 1.372(5) . ?
C44 C45 1.397(5) . ?
C45 C46 1.370(4) . ?
C46 C47 1.523(4) . ?
C47 C48 1.514(4) . ?
C47 C54 1.519(4) . ?
C48 C49 1.393(4) . ?
C48 C53 1.402(4) . ?
C49 C50 1.384(5) . ?
C50 C51 1.369(5) . ?
C51 C52 1.397(4) . ?
C52 C53 1.379(4) . ?
C54 C55 1.375(4) . ?
C54 C59 1.414(4) . ?
C55 C56 1.389(5) . ?
C56 C57 1.386(5) . ?
C57 C58 1.394(5) . ?
C58 C59 1.364(4) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C2 C1 C4 90.9(2) . . ?
C2 C1 C26 133.3(2) . . ?
C4 C1 C26 135.4(2) . . ?
C2 C1 Co1 68.95(14) . . ?
C4 C1 Co1 68.01(14) . . ?
C26 C1 Co1 126.06(18) . . ?
C1 C2 C3 89.7(2) . . ?
C1 C2 C5 131.9(2) . . ?
C3 C2 C5 137.1(2) . . ?
C1 C2 Co1 68.29(14) . . ?
C3 C2 Co1 67.87(14) . . ?
C5 C2 Co1 130.39(18) . . ?
C19 C3 C2 134.0(3) . . ?
C19 C3 C4 135.7(2) . . ?
C2 C3 C4 90.1(2) . . ?
C19 C3 Co1 125.06(18) . . ?
C2 C3 Co1 68.92(14) . . ?
C4 C3 Co1 68.06(14) . . ?
C1 C4 C3 89.4(2) . . ?
C1 C4 C12 135.8(2) . . ?
C3 C4 C12 132.9(2) . . ?
C1 C4 Co1 68.82(14) . . ?
C3 C4 Co1 68.46(14) . . ?
C12 C4 Co1 131.4(2) . . ?
C10 C5 C6 117.3(3) . . ?
C10 C5 C2 122.4(2) . . ?
C6 C5 C2 120.3(2) . . ?
C7 C6 C5 121.4(3) . . ?
C8 C7 C6 120.5(3) . . ?
C7 C8 C9 119.4(3) . . ?
C8 C9 C10 120.8(3) . . ?
C9 C10 C5 120.7(3) . . ?
C9 C10 C11 117.5(2) . . ?
C5 C10 C11 121.6(2) . . ?
F1 C11 F2 105.3(2) . . ?
F1 C11 F3 105.9(2) . . ?
F2 C11 F3 106.0(2) . . ?
F1 C11 C10 113.2(3) . . ?
F2 C11 C10 113.9(2) . . ?
F3 C11 C10 111.9(2) . . ?
C13 C12 C17 117.2(3) . . ?
C13 C12 C4 121.1(3) . . ?
C17 C12 C4 121.7(3) . . ?
C12 C13 C14 121.7(3) . . ?
C15 C14 C13 120.1(3) . . ?
C14 C15 C16 119.6(3) . . ?
C15 C16 C17 120.7(3) . . ?
C16 C17 C12 120.6(3) . . ?
C16 C17 C18 118.1(3) . . ?
C12 C17 C18 121.3(2) . . ?
F5 C18 F4 106.1(3) . . ?
F5 C18 F6 106.0(2) . . ?
F4 C18 F6 105.8(2) . . ?
F5 C18 C17 113.3(2) . . ?
F4 C18 C17 112.5(2) . . ?
F6 C18 C17 112.6(3) . . ?
C240 C19 C20 117.6(3) . . ?
C240 C19 C3 121.7(3) . . ?
C20 C19 C3 120.7(2) . . ?
C21 C20 C19 120.7(3) . . ?
C20 C21 C22 121.6(3) . . ?
C23 C22 C21 117.9(3) . . ?
C23 C22 C25 122.0(3) . . ?
C21 C22 C25 120.2(3) . . ?
C240 C23 C22 121.2(3) . . ?
C250 C24 C33 108.8(3) . . ?
C250 C24 Co1 69.99(17) . . ?
C33 C24 Co1 70.27(15) . . ?
C23 C240 C19 121.0(3) . . ?
C24 C250 C260 108.5(3) . . ?
C24 C250 Co1 70.69(17) . . ?
C260 C250 Co1 69.68(16) . . ?
C27 C26 C32 119.1(2) . . ?
C27 C26 C1 120.6(2) . . ?
C32 C26 C1 120.3(3) . . ?
C250 C260 C270 107.6(3) . . ?
C250 C260 Co1 70.21(17) . . ?
C270 C260 Co1 70.19(16) . . ?
C28 C27 C26 120.3(3) . . ?
C260 C270 C33 107.9(2) . . ?
C260 C270 C38 125.1(3) . . ?
C33 C270 C38 127.0(3) . . ?
C260 C270 Co1 69.58(15) . . ?
C33 C270 Co1 70.40(15) . . ?
C38 C270 Co1 126.9(2) . . ?
C27 C28 C29 121.3(3) . . ?
C31 C29 C28 118.3(3) . . ?
C31 C29 C30 120.3(3) . . ?
C28 C29 C30 121.4(3) . . ?
C29 C31 C32 121.0(3) . . ?
C31 C32 C26 120.1(3) . . ?
C24 C33 C270 107.2(3) . . ?
C24 C33 Co1 69.89(15) . . ?
C270 C33 Co1 69.42(16) . . ?
C39 C38 C270 176.9(3) . . ?
C38 C39 C40 178.4(3) . . ?
C39 C40 C41 114.7(2) . . ?
C39 C40 C59 113.0(2) . . ?
C41 C40 C59 104.6(2) . . ?
C39 C40 C53 112.5(2) . . ?
C41 C40 C53 106.0(2) . . ?
C59 C40 C53 105.2(2) . . ?
C42 C41 C46 120.5(3) . . ?
C42 C41 C40 126.4(3) . . ?
C46 C41 C40 113.1(2) . . ?
C41 C42 C43 118.9(3) . . ?
C44 C43 C42 120.9(3) . . ?
C43 C44 C45 119.8(3) . . ?
C46 C45 C44 119.9(3) . . ?
C45 C46 C41 120.1(3) . . ?
C45 C46 C47 126.7(3) . . ?
C41 C46 C47 113.2(3) . . ?
C48 C47 C54 105.8(2) . . ?
C48 C47 C46 107.0(2) . . ?
C54 C47 C46 105.9(2) . . ?
C49 C48 C53 119.7(3) . . ?
C49 C48 C47 126.9(3) . . ?
C53 C48 C47 113.4(2) . . ?
C50 C49 C48 119.2(3) . . ?
C51 C50 C49 120.9(3) . . ?
C50 C51 C52 120.7(3) . . ?
C53 C52 C51 118.9(3) . . ?
C52 C53 C48 120.6(3) . . ?
C52 C53 C40 126.9(3) . . ?
C48 C53 C40 112.5(2) . . ?
C55 C54 C59 119.6(3) . . ?
C55 C54 C47 127.8(3) . . ?
C59 C54 C47 112.6(3) . . ?
C54 C55 C56 119.6(3) . . ?
C57 C56 C55 120.8(3) . . ?
C56 C57 C58 119.5(3) . . ?
C59 C58 C57 120.1(3) . . ?
C58 C59 C54 120.4(3) . . ?
C58 C59 C40 126.6(3) . . ?
C54 C59 C40 113.0(3) . . ?
C4 Co1 C3 43.47(11) . . ?
C4 Co1 C1 43.18(11) . . ?
C3 Co1 C1 62.41(11) . . ?
C4 Co1 C2 62.93(11) . . ?
C3 Co1 C2 43.20(11) . . ?
C1 Co1 C2 42.76(10) . . ?
C4 Co1 C260 117.65(11) . . ?
C3 Co1 C260 154.05(11) . . ?
C1 Co1 C260 119.42(11) . . ?
C2 Co1 C260 156.30(11) . . ?
C4 Co1 C250 113.66(11) . . ?
C3 Co1 C250 122.39(11) . . ?
C1 Co1 C250 146.15(12) . . ?
C2 Co1 C250 163.59(12) . . ?
C260 Co1 C250 40.11(11) . . ?
C4 Co1 C270 146.67(11) . . ?
C3 Co1 C270 165.52(12) . . ?
C1 Co1 C270 116.82(11) . . ?
C2 Co1 C270 125.29(11) . . ?
C260 Co1 C270 40.23(11) . . ?
C250 Co1 C270 67.16(11) . . ?
C4 Co1 C24 136.31(11) . . ?
C3 Co1 C24 112.52(11) . . ?
C1 Co1 C24 173.59(12) . . ?
C2 Co1 C24 130.94(12) . . ?
C260 Co1 C24 66.92(12) . . ?
C250 Co1 C24 39.33(13) . . ?
C270 Co1 C24 66.98(11) . . ?
C4 Co1 C33 173.15(11) . . ?
C3 Co1 C33 130.04(11) . . ?
C1 Co1 C33 139.66(11) . . ?
C2 Co1 C33 114.46(12) . . ?
C260 Co1 C33 67.49(12) . . ?
C250 Co1 C33 66.87(12) . . ?
C270 Co1 C33 40.17(12) . . ?
C24 Co1 C33 39.85(11) . . ?
 
_diffrn_measured_fraction_theta_max    0.989
_diffrn_reflns_theta_full              27.46
_diffrn_measured_fraction_theta_full   0.989
_refine_diff_density_max    0.199
_refine_diff_density_min   -0.432
_refine_diff_density_rms    0.030
