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


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#                                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 
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data_ICA1
_database_code_depnum_ccdc_archive 'CCDC 893724'
#TrackingRef 'ICA0801.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 Co N4 O6 S'
_chemical_formula_sum            'C32 H22 Co N4 O6 S'
_chemical_formula_weight         649.53

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'

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

_cell_length_a                   22.707(3)
_cell_length_b                   10.2165(11)
_cell_length_c                   15.1394(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.5430(10)
_cell_angle_gamma                90.00
_cell_volume                     2892.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7941
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.46

_exptl_crystal_description       pillar
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8579
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10927
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5274
_reflns_number_gt                5058
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.6556P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   0.025(10)
_refine_ls_number_reflns         5274
_refine_ls_number_parameters     397
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.034
_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
Co1 Co 1.032476(16) 0.44295(3) 0.58838(2) 0.04080(9) Uani 1 1 d . . .
N1 N 0.94124(11) 0.3845(2) 0.57497(16) 0.0463(5) Uani 1 1 d . . .
N2 N 0.85850(10) 0.35629(19) 0.60537(16) 0.0412(4) Uani 1 1 d . . .
N3 N 0.60336(11) 0.3260(2) 0.96178(17) 0.0444(4) Uani 1 1 d . . .
N4 N 0.55690(12) 0.2156(2) 1.03229(17) 0.0476(5) Uani 1 1 d . . .
O1 O 1.00656(13) 0.6142(2) 0.51862(18) 0.0683(6) Uani 1 1 d . . .
O2 O 1.03139(19) 0.5680(2) 0.4013(2) 0.0960(9) Uani 1 1 d . . .
O3 O 0.59322(11) 0.9559(2) -0.25359(15) 0.0650(6) Uani 1 1 d . . .
O4 O 0.66472(13) 1.0005(2) -0.30222(16) 0.0677(5) Uani 1 1 d . . .
O5 O 0.84611(11) 1.21072(19) 0.26824(16) 0.0648(5) Uani 1 1 d . . .
O6 O 0.92959(10) 1.2356(2) 0.21348(19) 0.0725(6) Uani 1 1 d . . .
S1 S 0.88013(3) 1.15615(6) 0.22055(5) 0.04823(15) Uani 1 1 d . . .
C1 C 1.01137(13) 0.6414(3) 0.44252(19) 0.0471(6) Uani 1 1 d . . .
C2 C 0.98395(12) 0.7766(2) 0.39358(19) 0.0417(5) Uani 1 1 d . . .
C3 C 0.99471(14) 0.8231(2) 0.3180(2) 0.0471(5) Uani 1 1 d . . .
H3 H 1.0222 0.7750 0.3018 0.057 Uiso 1 1 calc R . .
C4 C 0.96500(15) 0.9398(2) 0.2666(2) 0.0488(6) Uani 1 1 d . . .
H4 H 0.9724 0.9712 0.2160 0.059 Uiso 1 1 calc R . .
C5 C 0.92403(12) 1.0098(2) 0.29108(18) 0.0411(5) Uani 1 1 d . . .
C6 C 0.91505(17) 0.9676(3) 0.3684(3) 0.0594(7) Uani 1 1 d . . .
H6 H 0.8884 1.0166 0.3856 0.071 Uiso 1 1 calc R . .
C7 C 0.94606(18) 0.8511(3) 0.4206(3) 0.0630(8) Uani 1 1 d . . .
H7 H 0.9412 0.8228 0.4746 0.076 Uiso 1 1 calc R . .
C8 C 0.65282(15) 0.9913(3) -0.2333(2) 0.0513(6) Uani 1 1 d . . .
C9 C 0.70978(14) 1.0261(2) -0.1169(2) 0.0458(6) Uani 1 1 d . . .
C10 C 0.77445(16) 1.0740(3) -0.0918(2) 0.0581(8) Uani 1 1 d . . .
H10 H 0.7831 1.0804 -0.1447 0.070 Uiso 1 1 calc R . .
C11 C 0.82605(14) 1.1120(3) 0.0115(2) 0.0588(7) Uani 1 1 d . . .
H11 H 0.8697 1.1438 0.0286 0.071 Uiso 1 1 calc R . .
C12 C 0.81285(12) 1.1030(2) 0.08967(18) 0.0410(5) Uani 1 1 d . . .
C13 C 0.74821(13) 1.0575(2) 0.0662(2) 0.0434(5) Uani 1 1 d . . .
H13 H 0.7392 1.0538 0.1188 0.052 Uiso 1 1 calc R . .
C14 C 0.69683(13) 1.0172(2) -0.0384(2) 0.0453(5) Uani 1 1 d . . .
H14 H 0.6534 0.9839 -0.0554 0.054 Uiso 1 1 calc R . .
C15 C 0.91976(13) 0.4173(2) 0.6362(2) 0.0455(5) Uani 1 1 d . . .
H15 H 0.9438 0.4753 0.6935 0.055 Uiso 1 1 calc R . .
C16 C 0.89143(15) 0.2980(3) 0.5014(2) 0.0562(7) Uani 1 1 d . . .
H16 H 0.8928 0.2579 0.4475 0.067 Uiso 1 1 calc R . .
C17 C 0.84055(17) 0.2800(3) 0.5188(2) 0.0591(7) Uani 1 1 d . . .
H17 H 0.8007 0.2262 0.4798 0.071 Uiso 1 1 calc R . .
C18 C 0.81974(12) 0.3638(2) 0.65445(18) 0.0392(5) Uani 1 1 d . . .
C19 C 0.83524(14) 0.4590(2) 0.7292(2) 0.0499(6) Uani 1 1 d . . .
H19 H 0.8713 0.5196 0.7493 0.060 Uiso 1 1 calc R . .
C20 C 0.79679(15) 0.4632(3) 0.7736(2) 0.0521(7) Uani 1 1 d . . .
H20 H 0.8076 0.5274 0.8243 0.063 Uiso 1 1 calc R . .
C21 C 0.74180(14) 0.3743(2) 0.7452(2) 0.0453(5) Uani 1 1 d . . .
C22 C 0.72743(16) 0.2811(3) 0.6695(2) 0.0557(7) Uani 1 1 d . . .
H22 H 0.6913 0.2203 0.6486 0.067 Uiso 1 1 calc R . .
C23 C 0.76547(16) 0.2765(3) 0.6246(2) 0.0590(7) Uani 1 1 d . . .
H23 H 0.7544 0.2133 0.5731 0.071 Uiso 1 1 calc R . .
C24 C 0.57135(12) 0.2148(2) 0.95991(19) 0.0416(5) Uani 1 1 d . . .
H24 H 0.5607 0.1458 0.9131 0.050 Uiso 1 1 calc R . .
C25 C 0.57966(19) 0.3346(3) 1.0821(3) 0.0671(8) Uani 1 1 d . . .
H25 H 0.5759 0.3637 1.1369 0.080 Uiso 1 1 calc R . .
C26 C 0.60876(19) 0.4039(3) 1.0386(3) 0.0647(8) Uani 1 1 d . . .
H26 H 0.6283 0.4876 1.0578 0.078 Uiso 1 1 calc R . .
C27 C 0.63463(13) 0.3496(2) 0.9028(2) 0.0437(5) Uani 1 1 d . . .
C28 C 0.59911(13) 0.3141(3) 0.7965(2) 0.0460(6) Uani 1 1 d . . .
H28 H 0.5527 0.2819 0.7601 0.055 Uiso 1 1 calc R . .
C29 C 0.63248(13) 0.3264(3) 0.7447(2) 0.0459(6) Uani 1 1 d . . .
H29 H 0.6081 0.3022 0.6730 0.055 Uiso 1 1 calc R . .
C30 C 0.70229(13) 0.3746(2) 0.7971(2) 0.0449(5) Uani 1 1 d . . .
C31 C 0.73613(16) 0.4147(3) 0.9040(2) 0.0564(7) Uani 1 1 d . . .
H31 H 0.7816 0.4515 0.9400 0.068 Uiso 1 1 calc R . .
C32 C 0.70284(16) 0.4001(3) 0.9566(2) 0.0574(7) Uani 1 1 d . . .
H32 H 0.7264 0.4244 1.0282 0.069 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.04523(16) 0.04256(16) 0.03577(14) 0.00342(14) 0.02367(12) 0.00257(14)
N1 0.0455(11) 0.0523(12) 0.0426(11) -0.0010(9) 0.0259(9) -0.0031(9)
N2 0.0433(10) 0.0331(10) 0.0430(10) -0.0026(8) 0.0220(8) -0.0020(8)
N3 0.0470(11) 0.0377(10) 0.0491(11) -0.0013(9) 0.0275(9) -0.0015(8)
N4 0.0515(11) 0.0447(12) 0.0490(11) -0.0011(9) 0.0300(10) -0.0033(9)
O1 0.0909(16) 0.0577(12) 0.0724(13) 0.0239(10) 0.0559(13) 0.0196(11)
O2 0.151(3) 0.0690(15) 0.1055(19) 0.0354(13) 0.095(2) 0.0578(16)
O3 0.0484(11) 0.0928(16) 0.0423(10) 0.0029(9) 0.0188(9) -0.0044(10)
O4 0.0854(15) 0.0741(14) 0.0500(11) -0.0034(10) 0.0422(11) -0.0092(11)
O5 0.0658(13) 0.0507(11) 0.0583(11) -0.0079(9) 0.0236(10) 0.0135(9)
O6 0.0476(11) 0.0557(11) 0.0778(13) 0.0190(10) 0.0137(10) -0.0124(9)
S1 0.0416(3) 0.0358(3) 0.0464(3) 0.0038(3) 0.0125(3) 0.0003(2)
C1 0.0446(13) 0.0491(14) 0.0445(13) 0.0078(11) 0.0233(11) 0.0054(11)
C2 0.0379(12) 0.0396(12) 0.0405(12) 0.0002(10) 0.0180(10) 0.0032(10)
C3 0.0519(13) 0.0488(14) 0.0462(13) 0.0019(11) 0.0310(11) 0.0078(11)
C4 0.0555(15) 0.0511(15) 0.0428(13) 0.0028(11) 0.0298(12) -0.0007(11)
C5 0.0371(12) 0.0357(12) 0.0387(12) 0.0027(9) 0.0145(10) 0.0013(9)
C6 0.0648(17) 0.0544(16) 0.0773(19) 0.0158(14) 0.0513(16) 0.0193(13)
C7 0.087(2) 0.0574(17) 0.0689(19) 0.0233(14) 0.0591(18) 0.0191(15)
C8 0.0569(16) 0.0458(14) 0.0491(14) 0.0056(11) 0.0288(13) 0.0074(12)
C9 0.0449(13) 0.0449(13) 0.0405(12) 0.0109(10) 0.0199(10) 0.0139(10)
C10 0.0471(16) 0.084(2) 0.0481(16) 0.0143(13) 0.0296(14) 0.0094(13)
C11 0.0352(12) 0.084(2) 0.0533(15) 0.0170(14) 0.0230(11) 0.0046(13)
C12 0.0351(11) 0.0390(12) 0.0410(11) 0.0078(10) 0.0168(10) 0.0048(9)
C13 0.0432(13) 0.0428(13) 0.0439(12) 0.0079(10) 0.0245(11) 0.0056(10)
C14 0.0329(11) 0.0422(12) 0.0513(13) 0.0055(11) 0.0182(11) 0.0028(10)
C15 0.0456(13) 0.0472(13) 0.0429(12) -0.0066(10) 0.0246(11) -0.0078(10)
C16 0.0656(16) 0.0596(16) 0.0525(15) -0.0172(13) 0.0388(14) -0.0097(13)
C17 0.0651(17) 0.0585(17) 0.0545(15) -0.0223(13) 0.0344(14) -0.0175(13)
C18 0.0421(12) 0.0321(11) 0.0423(12) 0.0024(9) 0.0233(10) 0.0007(9)
C19 0.0438(14) 0.0454(14) 0.0611(17) -0.0128(12) 0.0302(13) -0.0134(11)
C20 0.0531(16) 0.0485(15) 0.0547(16) -0.0179(12) 0.0306(14) -0.0155(12)
C21 0.0476(13) 0.0384(12) 0.0484(13) 0.0008(10) 0.0264(11) -0.0033(10)
C22 0.0629(16) 0.0451(14) 0.0673(17) -0.0145(12) 0.0417(14) -0.0231(12)
C23 0.0778(19) 0.0445(14) 0.0698(17) -0.0250(13) 0.0509(16) -0.0257(13)
C24 0.0407(12) 0.0389(12) 0.0440(12) -0.0012(10) 0.0233(10) 0.0004(9)
C25 0.095(2) 0.0566(17) 0.0732(19) -0.0168(15) 0.0618(19) -0.0125(16)
C26 0.086(2) 0.0406(14) 0.083(2) -0.0195(14) 0.0573(18) -0.0167(14)
C27 0.0462(13) 0.0357(12) 0.0527(14) 0.0001(10) 0.0300(11) -0.0015(10)
C28 0.0383(12) 0.0441(14) 0.0487(13) 0.0017(11) 0.0207(11) -0.0003(10)
C29 0.0443(13) 0.0446(13) 0.0427(13) 0.0013(10) 0.0211(11) -0.0019(11)
C30 0.0465(13) 0.0378(12) 0.0511(13) 0.0008(10) 0.0280(12) -0.0022(10)
C31 0.0509(15) 0.0614(16) 0.0599(16) -0.0147(13) 0.0333(13) -0.0205(12)
C32 0.0657(18) 0.0571(16) 0.0520(14) -0.0125(13) 0.0350(14) -0.0158(14)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9538(19) . ?
Co1 O3 1.975(2) 3_546 ?
Co1 N4 2.046(2) 4_554 ?
Co1 N1 2.052(2) . ?
N1 C15 1.312(3) . ?
N1 C16 1.368(3) . ?
N2 C15 1.344(3) . ?
N2 C17 1.373(3) . ?
N2 C18 1.440(3) . ?
N3 C24 1.341(3) . ?
N3 C26 1.356(4) . ?
N3 C27 1.442(3) . ?
N4 C24 1.310(3) . ?
N4 C25 1.368(4) . ?
N4 Co1 2.046(2) 4_455 ?
O1 C1 1.249(3) . ?
O2 C1 1.217(3) . ?
O3 C8 1.259(4) . ?
O3 Co1 1.975(2) 3_454 ?
O4 C8 1.220(3) . ?
O5 S1 1.436(2) . ?
O6 S1 1.438(2) . ?
S1 C12 1.767(2) . ?
S1 C5 1.778(2) . ?
C1 C2 1.523(3) . ?
C2 C7 1.373(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(4) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.524(4) . ?
C9 C14 1.380(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.375(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(4) . ?
C13 C14 1.393(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.335(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.374(3) . ?
C18 C19 1.378(4) . ?
C19 C20 1.372(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(4) . ?
C21 C30 1.490(3) . ?
C22 C23 1.370(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.366(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.378(4) . ?
C27 C28 1.378(4) . ?
C28 C29 1.371(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.399(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.403(4) . ?
C31 C32 1.382(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O3 112.59(10) . 3_546 ?
O1 Co1 N4 123.64(9) . 4_554 ?
O3 Co1 N4 112.85(9) 3_546 4_554 ?
O1 Co1 N1 103.26(9) . . ?
O3 Co1 N1 96.42(9) 3_546 . ?
N4 Co1 N1 102.97(9) 4_554 . ?
C15 N1 C16 105.8(2) . . ?
C15 N1 Co1 127.92(17) . . ?
C16 N1 Co1 126.21(17) . . ?
C15 N2 C17 106.4(2) . . ?
C15 N2 C18 127.7(2) . . ?
C17 N2 C18 125.8(2) . . ?
C24 N3 C26 107.4(2) . . ?
C24 N3 C27 125.5(2) . . ?
C26 N3 C27 126.6(2) . . ?
C24 N4 C25 105.7(2) . . ?
C24 N4 Co1 126.71(17) . 4_455 ?
C25 N4 Co1 125.55(19) . 4_455 ?
C1 O1 Co1 122.77(18) . . ?
C8 O3 Co1 103.30(18) . 3_454 ?
O5 S1 O6 118.95(14) . . ?
O5 S1 C12 108.28(12) . . ?
O6 S1 C12 107.77(13) . . ?
O5 S1 C5 107.62(12) . . ?
O6 S1 C5 108.88(12) . . ?
C12 S1 C5 104.40(11) . . ?
O2 C1 O1 126.1(3) . . ?
O2 C1 C2 118.6(2) . . ?
O1 C1 C2 115.2(2) . . ?
C7 C2 C3 119.4(2) . . ?
C7 C2 C1 120.7(2) . . ?
C3 C2 C1 119.9(2) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 S1 118.3(2) . . ?
C4 C5 S1 120.56(19) . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O4 C8 O3 122.8(3) . . ?
O4 C8 C9 121.2(3) . . ?
O3 C8 C9 116.0(2) . . ?
C14 C9 C10 119.9(3) . . ?
C14 C9 C8 121.7(2) . . ?
C10 C9 C8 118.2(3) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 S1 118.12(19) . . ?
C13 C12 S1 120.62(19) . . ?
C12 C13 C14 118.4(2) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C9 C14 C13 120.6(2) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N1 C15 N2 111.3(2) . . ?
N1 C15 H15 124.4 . . ?
N2 C15 H15 124.4 . . ?
C17 C16 N1 109.7(2) . . ?
C17 C16 H16 125.1 . . ?
N1 C16 H16 125.1 . . ?
C16 C17 N2 106.7(2) . . ?
C16 C17 H17 126.6 . . ?
N2 C17 H17 126.6 . . ?
C23 C18 C19 119.5(2) . . ?
C23 C18 N2 119.5(2) . . ?
C19 C18 N2 121.0(2) . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 122.2(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 116.9(2) . . ?
C22 C21 C30 120.7(2) . . ?
C20 C21 C30 122.3(2) . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C18 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
N4 C24 N3 111.5(2) . . ?
N4 C24 H24 124.2 . . ?
N3 C24 H24 124.2 . . ?
C26 C25 N4 109.3(3) . . ?
C26 C25 H25 125.4 . . ?
N4 C25 H25 125.4 . . ?
N3 C26 C25 106.0(2) . . ?
N3 C26 H26 127.0 . . ?
C25 C26 H26 127.0 . . ?
C32 C27 C28 120.4(2) . . ?
C32 C27 N3 118.7(2) . . ?
C28 C27 N3 120.8(2) . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 121.6(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 117.4(2) . . ?
C29 C30 C21 121.8(2) . . ?
C31 C30 C21 120.6(2) . . ?
C32 C31 C30 120.8(2) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C27 C32 C31 119.9(3) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?

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
O1 Co1 N1 C15 -82.0(2) . . . . ?
O3 Co1 N1 C15 33.0(2) 3_546 . . . ?
N4 Co1 N1 C15 148.3(2) 4_554 . . . ?
O1 Co1 N1 C16 100.7(2) . . . . ?
O3 Co1 N1 C16 -144.2(2) 3_546 . . . ?
N4 Co1 N1 C16 -28.9(2) 4_554 . . . ?
O3 Co1 O1 C1 132.9(2) 3_546 . . . ?
N4 Co1 O1 C1 -8.6(3) 4_554 . . . ?
N1 Co1 O1 C1 -124.3(2) . . . . ?
Co1 O1 C1 O2 0.8(4) . . . . ?
Co1 O1 C1 C2 176.00(17) . . . . ?
O2 C1 C2 C7 165.1(3) . . . . ?
O1 C1 C2 C7 -10.5(4) . . . . ?
O2 C1 C2 C3 -12.4(4) . . . . ?
O1 C1 C2 C3 172.1(2) . . . . ?
C7 C2 C3 C4 -3.0(4) . . . . ?
C1 C2 C3 C4 174.4(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 2.7(4) . . . . ?
C3 C4 C5 S1 -176.10(19) . . . . ?
O5 S1 C5 C6 5.0(3) . . . . ?
O6 S1 C5 C6 135.1(2) . . . . ?
C12 S1 C5 C6 -110.0(2) . . . . ?
O5 S1 C5 C4 -176.2(2) . . . . ?
O6 S1 C5 C4 -46.0(2) . . . . ?
C12 S1 C5 C4 68.8(2) . . . . ?
C4 C5 C6 C7 -1.7(4) . . . . ?
S1 C5 C6 C7 177.1(3) . . . . ?
C3 C2 C7 C6 4.0(5) . . . . ?
C1 C2 C7 C6 -173.4(3) . . . . ?
C5 C6 C7 C2 -1.7(5) . . . . ?
Co1 O3 C8 O4 -5.6(3) 3_454 . . . ?
Co1 O3 C8 C9 172.91(18) 3_454 . . . ?
O4 C8 C9 C14 179.5(3) . . . . ?
O3 C8 C9 C14 1.0(4) . . . . ?
O4 C8 C9 C10 2.8(4) . . . . ?
O3 C8 C9 C10 -175.7(3) . . . . ?
C14 C9 C10 C11 0.3(4) . . . . ?
C8 C9 C10 C11 177.1(3) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C10 C11 C12 S1 -178.8(2) . . . . ?
O5 S1 C12 C11 146.5(2) . . . . ?
O6 S1 C12 C11 16.6(3) . . . . ?
C5 S1 C12 C11 -99.0(2) . . . . ?
O5 S1 C12 C13 -31.6(2) . . . . ?
O6 S1 C12 C13 -161.4(2) . . . . ?
C5 S1 C12 C13 82.9(2) . . . . ?
C11 C12 C13 C14 1.7(4) . . . . ?
S1 C12 C13 C14 179.76(18) . . . . ?
C10 C9 C14 C13 0.7(4) . . . . ?
C8 C9 C14 C13 -175.9(2) . . . . ?
C12 C13 C14 C9 -1.8(3) . . . . ?
C16 N1 C15 N2 -0.1(3) . . . . ?
Co1 N1 C15 N2 -177.81(17) . . . . ?
C17 N2 C15 N1 0.0(3) . . . . ?
C18 N2 C15 N1 177.9(2) . . . . ?
C15 N1 C16 C17 0.2(3) . . . . ?
Co1 N1 C16 C17 177.9(2) . . . . ?
N1 C16 C17 N2 -0.2(3) . . . . ?
C15 N2 C17 C16 0.1(3) . . . . ?
C18 N2 C17 C16 -177.8(2) . . . . ?
C15 N2 C18 C23 -167.9(3) . . . . ?
C17 N2 C18 C23 9.5(4) . . . . ?
C15 N2 C18 C19 13.5(4) . . . . ?
C17 N2 C18 C19 -169.1(3) . . . . ?
C23 C18 C19 C20 1.1(4) . . . . ?
N2 C18 C19 C20 179.6(2) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C19 C20 C21 C30 177.0(3) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C30 C21 C22 C23 -177.3(3) . . . . ?
C21 C22 C23 C18 0.7(5) . . . . ?
C19 C18 C23 C22 -1.3(4) . . . . ?
N2 C18 C23 C22 -179.9(3) . . . . ?
C25 N4 C24 N3 1.1(3) . . . . ?
Co1 N4 C24 N3 -163.27(17) 4_455 . . . ?
C26 N3 C24 N4 -1.1(3) . . . . ?
C27 N3 C24 N4 171.3(2) . . . . ?
C24 N4 C25 C26 -0.7(4) . . . . ?
Co1 N4 C25 C26 163.9(2) 4_455 . . . ?
C24 N3 C26 C25 0.6(3) . . . . ?
C27 N3 C26 C25 -171.7(3) . . . . ?
N4 C25 C26 N3 0.1(4) . . . . ?
C24 N3 C27 C32 -130.7(3) . . . . ?
C26 N3 C27 C32 40.2(4) . . . . ?
C24 N3 C27 C28 44.9(4) . . . . ?
C26 N3 C27 C28 -144.2(3) . . . . ?
C32 C27 C28 C29 1.5(4) . . . . ?
N3 C27 C28 C29 -174.1(2) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C31 -2.3(4) . . . . ?
C28 C29 C30 C21 173.0(2) . . . . ?
C22 C21 C30 C29 -28.7(4) . . . . ?
C20 C21 C30 C29 154.2(3) . . . . ?
C22 C21 C30 C31 146.5(3) . . . . ?
C20 C21 C30 C31 -30.6(4) . . . . ?
C29 C30 C31 C32 3.4(4) . . . . ?
C21 C30 C31 C32 -172.0(3) . . . . ?
C28 C27 C32 C31 -0.4(4) . . . . ?
N3 C27 C32 C31 175.2(3) . . . . ?
C30 C31 C32 C27 -2.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.039


data_ICA2
_database_code_depnum_ccdc_archive 'CCDC 893725'
#TrackingRef 'ICA0801.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H29 Co2 N6 O11 S'
_chemical_formula_sum            'C43 H29 Co2 N6 O11 S'
_chemical_formula_weight         955.64

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   49.698(4)
_cell_length_b                   7.2513(6)
_cell_length_c                   21.8865(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5130(10)
_cell_angle_gamma                90.00
_cell_volume                     7872.6(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4062
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      21.74

_exptl_crystal_description       Platelet
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3896
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7867
_exptl_absorpt_correction_T_max  0.9441
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30070
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7325
_reflns_number_gt                5210
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+14.7423P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7325
_refine_ls_number_parameters     576
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.039
_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
Co1 Co 0.191930(11) 0.50400(7) 0.71604(2) 0.03446(17) Uani 1 1 d . . .
Co2 Co 0.007330(10) 1.71598(7) 0.53855(3) 0.03279(16) Uani 1 1 d . . .
N1 N 0.15433(7) 0.3629(5) 0.69584(16) 0.0376(8) Uani 1 1 d . . .
N2 N 0.12470(7) 0.1339(5) 0.69158(15) 0.0376(8) Uani 1 1 d . . .
N3 N 0.03132(7) -1.0055(5) 0.82315(16) 0.0406(9) Uani 1 1 d . . .
N4 N 0.00974(7) -1.1821(5) 0.88474(17) 0.0417(9) Uani 1 1 d . . .
N5 N 0.19147(7) 0.4328(5) 0.80784(17) 0.0444(9) Uani 1 1 d . . .
N6 N 0.20145(7) 0.2531(5) 0.88681(16) 0.0447(9) Uani 1 1 d . . .
O1 O 0.18875(6) 0.6296(4) 0.62983(13) 0.0458(8) Uani 1 1 d . . .
O2 O 0.17687(6) 0.7941(4) 0.70709(13) 0.0443(7) Uani 1 1 d . . .
O3 O 0.23050(6) 0.9982(4) 0.68051(14) 0.0449(8) Uani 1 1 d . . .
O4 O 0.21467(6) 1.2744(4) 0.69939(13) 0.0407(7) Uani 1 1 d . . .
O5 O 0.03975(5) 0.8897(4) 0.53002(15) 0.0465(8) Uani 1 1 d . . .
O6 O 0.01677(5) 1.1525(3) 0.52660(13) 0.0342(6) Uani 1 1 d . . .
O7 O 0.02421(6) 1.5233(4) 0.47412(13) 0.0386(7) Uani 1 1 d . . .
O8 O 0.03768(5) 1.5247(3) 0.57185(13) 0.0353(6) Uani 1 1 d . . .
O9 O 0.12813(6) 0.8354(4) 0.44608(14) 0.0439(7) Uani 1 1 d . . .
O10 O 0.14702(6) 1.1133(5) 0.39880(13) 0.0493(8) Uani 1 1 d . . .
O1W O 0.22929(7) 0.6393(5) 0.7337(2) 0.0678(11) Uani 1 1 d D . .
S1 S 0.136203(19) 1.02540(14) 0.45032(4) 0.0327(2) Uani 1 1 d . . .
C1 C 0.18162(8) 0.7793(6) 0.65245(19) 0.0333(9) Uani 1 1 d . . .
C2 C 0.17858(7) 0.9398(5) 0.60937(17) 0.0287(8) Uani 1 1 d . . .
C3 C 0.16110(7) 0.9173(5) 0.55783(17) 0.0304(9) Uani 1 1 d . . .
H3 H 0.1509 0.8101 0.5527 0.036 Uiso 1 1 calc R . .
C4 C 0.15896(7) 1.0545(5) 0.51456(17) 0.0294(9) Uani 1 1 d . . .
C5 C 0.17383(8) 1.2164(5) 0.52108(18) 0.0322(9) Uani 1 1 d . . .
H5 H 0.1726 1.3069 0.4909 0.039 Uiso 1 1 calc R . .
C6 C 0.19055(8) 1.2404(5) 0.57332(17) 0.0314(9) Uani 1 1 d . . .
H6 H 0.2001 1.3498 0.5790 0.038 Uiso 1 1 calc R . .
C7 C 0.19316(7) 1.1023(5) 0.61752(17) 0.0276(8) Uani 1 1 d . . .
C8 C 0.21413(8) 1.1256(5) 0.67073(18) 0.0319(9) Uani 1 1 d . . .
C9 C 0.03798(8) 1.0608(5) 0.52208(19) 0.0312(9) Uani 1 1 d . . .
C10 C 0.06301(7) 1.1622(5) 0.50498(17) 0.0279(8) Uani 1 1 d . . .
C11 C 0.08548(7) 1.0632(5) 0.48928(17) 0.0299(9) Uani 1 1 d . . .
H11 H 0.0855 0.9351 0.4916 0.036 Uiso 1 1 calc R . .
C12 C 0.10799(7) 1.1550(5) 0.47014(17) 0.0306(9) Uani 1 1 d . . .
C13 C 0.10844(8) 1.3450(6) 0.4678(2) 0.0398(10) Uani 1 1 d . . .
H13 H 0.1235 1.4059 0.4548 0.048 Uiso 1 1 calc R . .
C14 C 0.08657(8) 1.4436(6) 0.4845(2) 0.0412(11) Uani 1 1 d . . .
H14 H 0.0870 1.5718 0.4837 0.049 Uiso 1 1 calc R . .
C15 C 0.06360(7) 1.3528(5) 0.50299(18) 0.0305(9) Uani 1 1 d . . .
C16 C 0.04027(8) 1.4709(5) 0.51828(19) 0.0313(9) Uani 1 1 d . . .
C17 C 0.14738(9) 0.2061(6) 0.7198(2) 0.0422(11) Uani 1 1 d . . .
H17 H 0.1569 0.1501 0.7526 0.051 Uiso 1 1 calc R . .
C18 C 0.13508(9) 0.3939(7) 0.6495(2) 0.0484(12) Uani 1 1 d . . .
H18 H 0.1344 0.4965 0.6240 0.058 Uiso 1 1 calc R . .
C19 C 0.11680(9) 0.2503(7) 0.6464(2) 0.0488(12) Uani 1 1 d . . .
H19 H 0.1020 0.2370 0.6185 0.059 Uiso 1 1 calc R . .
C20 C 0.11194(9) -0.0353(6) 0.7074(2) 0.0396(10) Uani 1 1 d . . .
C21 C 0.09420(11) -0.1215(7) 0.6669(2) 0.0586(14) Uani 1 1 d . . .
H21 H 0.0904 -0.0703 0.6284 0.070 Uiso 1 1 calc R . .
C22 C 0.08174(12) -0.2857(7) 0.6826(2) 0.0634(15) Uani 1 1 d . . .
H22 H 0.0698 -0.3428 0.6543 0.076 Uiso 1 1 calc R . .
C23 C 0.08682(10) -0.3651(6) 0.7395(2) 0.0482(12) Uani 1 1 d . . .
C24 C 0.10475(11) -0.2737(8) 0.7791(2) 0.0642(16) Uani 1 1 d . . .
H24 H 0.1087 -0.3240 0.8177 0.077 Uiso 1 1 calc R . .
C25 C 0.11708(11) -0.1115(8) 0.7643(2) 0.0629(15) Uani 1 1 d . . .
H25 H 0.1289 -0.0535 0.7927 0.075 Uiso 1 1 calc R . .
C26 C 0.01904(10) -1.0144(6) 0.8755(2) 0.0485(12) Uani 1 1 d . . .
H26 H 0.0173 -0.9156 0.9020 0.058 Uiso 1 1 calc R . .
C27 C 0.01670(16) -1.2805(8) 0.8357(3) 0.093(2) Uani 1 1 d . . .
H27 H 0.0130 -1.4048 0.8291 0.111 Uiso 1 1 calc R . .
C28 C 0.03006(16) -1.1692(8) 0.7975(3) 0.098(3) Uani 1 1 d . . .
H28 H 0.0369 -1.2027 0.7605 0.117 Uiso 1 1 calc R . .
C29 C 0.04519(10) -0.8439(6) 0.8004(2) 0.0473(11) Uani 1 1 d . . .
C30 C 0.04088(11) -0.7810(8) 0.7425(2) 0.0670(16) Uani 1 1 d . . .
H30 H 0.0285 -0.8410 0.7159 0.080 Uiso 1 1 calc R . .
C31 C 0.05453(11) -0.6297(8) 0.7222(2) 0.0624(15) Uani 1 1 d . . .
H31 H 0.0513 -0.5917 0.6819 0.075 Uiso 1 1 calc R . .
C32 C 0.07248(15) -0.5344(9) 0.7590(3) 0.0913(15) Uani 1 1 d U . .
C33 C 0.07770(15) -0.6071(9) 0.8161(3) 0.0944(14) Uani 1 1 d U . .
H33 H 0.0911 -0.5540 0.8418 0.113 Uiso 1 1 calc R . .
C34 C 0.06362(15) -0.7575(9) 0.8371(3) 0.0956(15) Uani 1 1 d U . .
H34 H 0.0670 -0.7985 0.8771 0.115 Uiso 1 1 calc R . .
C35 C 0.20538(10) 0.2906(7) 0.8284(2) 0.0556(13) Uani 1 1 d . . .
H35 H 0.2168 0.2229 0.8049 0.067 Uiso 1 1 calc R . .
C36 C 0.17746(11) 0.4873(6) 0.8557(2) 0.0550(13) Uani 1 1 d . . .
H36 H 0.1655 0.5862 0.8551 0.066 Uiso 1 1 calc R . .
C37 C 0.18325(11) 0.3788(7) 0.9036(2) 0.0567(13) Uani 1 1 d . . .
H37 H 0.1761 0.3877 0.9418 0.068 Uiso 1 1 calc R . .
C38 C 0.21446(9) 0.1056(6) 0.9208(2) 0.0435(11) Uani 1 1 d . . .
C39 C 0.22235(9) 0.1287(6) 0.9815(2) 0.0456(11) Uani 1 1 d . . .
H39 H 0.2183 0.2367 1.0018 0.055 Uiso 1 1 calc R . .
C40 C 0.23641(9) -0.0106(6) 1.0115(2) 0.0456(11) Uani 1 1 d . . .
H40 H 0.2420 0.0058 1.0525 0.055 Uiso 1 1 calc R . .
C41 C 0.24252(8) -0.1748(7) 0.9830(2) 0.0448(11) Uani 1 1 d . . .
C42 C 0.23348(10) -0.1959(8) 0.9219(2) 0.0585(14) Uani 1 1 d . . .
H42 H 0.2370 -0.3049 0.9015 0.070 Uiso 1 1 calc R . .
C43 C 0.21935(11) -0.0575(8) 0.8914(2) 0.0608(15) Uani 1 1 d . . .
H43 H 0.2131 -0.0741 0.8508 0.073 Uiso 1 1 calc R . .
H1WA H 0.2298(9) 0.749(3) 0.7241(19) 0.038(13) Uiso 1 1 d D . .
H1WB H 0.2413(9) 0.599(8) 0.759(2) 0.08(2) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0391(3) 0.0267(3) 0.0365(3) 0.0072(2) -0.0069(2) -0.0004(2)
Co2 0.0292(3) 0.0258(3) 0.0435(3) -0.0034(2) 0.0033(2) 0.0051(2)
N1 0.0328(19) 0.0354(19) 0.044(2) 0.0092(16) -0.0022(16) -0.0041(15)
N2 0.038(2) 0.041(2) 0.0341(19) 0.0009(16) 0.0019(16) -0.0061(16)
N3 0.044(2) 0.037(2) 0.042(2) 0.0056(17) 0.0140(17) -0.0127(16)
N4 0.043(2) 0.036(2) 0.047(2) 0.0065(17) 0.0089(17) -0.0034(16)
N5 0.045(2) 0.046(2) 0.042(2) 0.0082(18) -0.0059(18) 0.0061(18)
N6 0.042(2) 0.056(2) 0.036(2) 0.0103(18) 0.0038(17) 0.0037(18)
O1 0.064(2) 0.0267(16) 0.0460(18) 0.0065(14) -0.0051(15) 0.0045(14)
O2 0.0492(18) 0.0452(18) 0.0385(18) 0.0143(14) 0.0032(14) 0.0064(14)
O3 0.0397(17) 0.0340(16) 0.059(2) 0.0013(14) -0.0141(14) 0.0093(13)
O4 0.0418(17) 0.0322(16) 0.0459(18) -0.0031(14) -0.0142(14) 0.0030(13)
O5 0.0318(16) 0.0251(16) 0.083(2) 0.0083(15) 0.0043(15) 0.0031(12)
O6 0.0254(14) 0.0257(14) 0.0515(17) 0.0023(12) 0.0029(12) 0.0042(11)
O7 0.0374(16) 0.0381(17) 0.0397(16) 0.0014(13) -0.0022(13) 0.0123(13)
O8 0.0396(16) 0.0268(15) 0.0391(17) -0.0034(12) -0.0014(13) 0.0055(12)
O9 0.0380(16) 0.0403(17) 0.0524(19) -0.0134(14) -0.0053(14) 0.0089(13)
O10 0.0384(17) 0.080(2) 0.0292(16) 0.0059(15) 0.0012(13) 0.0060(16)
O1W 0.058(2) 0.039(2) 0.101(3) 0.026(2) -0.042(2) -0.0135(17)
S1 0.0263(5) 0.0409(6) 0.0304(5) -0.0012(4) -0.0022(4) 0.0072(4)
C1 0.026(2) 0.032(2) 0.040(3) 0.0094(19) -0.0078(18) -0.0021(17)
C2 0.0238(19) 0.030(2) 0.032(2) 0.0050(17) 0.0001(16) 0.0026(16)
C3 0.026(2) 0.030(2) 0.034(2) 0.0014(17) -0.0028(17) 0.0027(16)
C4 0.0233(19) 0.033(2) 0.031(2) -0.0006(17) -0.0030(16) 0.0070(16)
C5 0.034(2) 0.030(2) 0.033(2) 0.0079(17) 0.0011(17) 0.0023(17)
C6 0.033(2) 0.026(2) 0.035(2) 0.0029(17) -0.0016(17) -0.0020(16)
C7 0.0255(19) 0.025(2) 0.031(2) 0.0025(16) -0.0016(16) 0.0037(16)
C8 0.029(2) 0.031(2) 0.036(2) 0.0040(18) 0.0004(17) -0.0033(17)
C9 0.027(2) 0.024(2) 0.042(2) 0.0014(17) 0.0024(17) 0.0022(16)
C10 0.0257(19) 0.0236(19) 0.034(2) 0.0005(16) -0.0037(16) 0.0025(15)
C11 0.030(2) 0.0222(19) 0.037(2) 0.0006(16) -0.0027(17) 0.0062(16)
C12 0.027(2) 0.032(2) 0.032(2) 0.0030(17) -0.0053(16) 0.0059(16)
C13 0.024(2) 0.036(2) 0.058(3) 0.010(2) -0.0010(19) -0.0012(17)
C14 0.034(2) 0.023(2) 0.066(3) 0.008(2) -0.005(2) 0.0003(17)
C15 0.027(2) 0.025(2) 0.039(2) -0.0012(17) -0.0039(17) 0.0039(16)
C16 0.029(2) 0.021(2) 0.044(3) 0.0031(17) -0.0008(18) -0.0014(16)
C17 0.041(2) 0.042(3) 0.042(3) 0.007(2) -0.010(2) -0.009(2)
C18 0.044(3) 0.049(3) 0.052(3) 0.017(2) -0.007(2) -0.003(2)
C19 0.036(2) 0.068(3) 0.042(3) 0.013(2) -0.008(2) 0.001(2)
C20 0.041(2) 0.039(2) 0.039(2) 0.0040(19) 0.0021(19) -0.0085(19)
C21 0.079(4) 0.061(3) 0.034(3) 0.015(2) -0.012(2) -0.028(3)
C22 0.087(4) 0.064(3) 0.037(3) 0.008(2) -0.019(3) -0.036(3)
C23 0.059(3) 0.048(3) 0.038(3) 0.004(2) -0.001(2) -0.015(2)
C24 0.077(4) 0.074(4) 0.040(3) 0.023(3) -0.015(3) -0.032(3)
C25 0.072(4) 0.072(4) 0.043(3) 0.014(3) -0.013(3) -0.036(3)
C26 0.061(3) 0.038(3) 0.047(3) 0.006(2) 0.014(2) -0.007(2)
C27 0.157(7) 0.048(3) 0.081(4) -0.020(3) 0.066(5) -0.035(4)
C28 0.165(7) 0.061(4) 0.073(4) -0.013(3) 0.068(5) -0.022(4)
C29 0.053(3) 0.043(3) 0.046(3) 0.006(2) 0.008(2) -0.011(2)
C30 0.070(4) 0.076(4) 0.054(3) 0.014(3) -0.013(3) -0.041(3)
C31 0.069(3) 0.078(4) 0.038(3) 0.022(3) -0.009(2) -0.030(3)
C32 0.136(4) 0.087(3) 0.046(2) 0.0251(19) -0.029(2) -0.070(3)
C33 0.140(3) 0.090(3) 0.049(2) 0.0258(19) -0.030(2) -0.071(3)
C34 0.141(4) 0.091(3) 0.050(2) 0.0269(19) -0.030(2) -0.071(3)
C35 0.058(3) 0.076(4) 0.033(3) 0.012(2) 0.007(2) 0.021(3)
C36 0.069(3) 0.038(3) 0.059(3) 0.000(2) 0.016(3) 0.010(2)
C37 0.076(4) 0.047(3) 0.048(3) 0.004(2) 0.017(3) 0.009(3)
C38 0.041(2) 0.052(3) 0.038(3) 0.014(2) 0.007(2) 0.000(2)
C39 0.051(3) 0.043(3) 0.042(3) 0.007(2) 0.000(2) -0.016(2)
C40 0.046(3) 0.049(3) 0.041(3) 0.011(2) -0.006(2) -0.017(2)
C41 0.032(2) 0.061(3) 0.041(3) 0.017(2) 0.0030(19) -0.002(2)
C42 0.062(3) 0.077(4) 0.037(3) 0.007(2) 0.007(2) 0.033(3)
C43 0.071(4) 0.080(4) 0.031(3) 0.006(2) -0.002(2) 0.030(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 O4 2.057(3) 1_545 ?
Co1 N5 2.076(4) . ?
Co1 O1 2.092(3) . ?
Co1 O1W 2.115(3) . ?
Co1 N1 2.152(3) . ?
Co1 O2 2.238(3) . ?
Co2 O6 2.041(3) 5_586 ?
Co2 N4 2.064(4) 2_586 ?
Co2 O5 2.063(3) 1_565 ?
Co2 O8 2.144(3) . ?
Co2 O7 2.188(3) . ?
Co2 O7 2.343(3) 5_586 ?
N1 C17 1.308(5) . ?
N1 C18 1.369(5) . ?
N2 C19 1.341(5) . ?
N2 C17 1.357(5) . ?
N2 C20 1.434(5) . ?
N3 C28 1.313(7) . ?
N3 C26 1.332(6) . ?
N3 C29 1.462(5) . ?
N4 C26 1.321(5) . ?
N4 C27 1.351(6) . ?
N4 Co2 2.064(4) 2_526 ?
N5 C35 1.306(6) . ?
N5 C36 1.351(6) . ?
N6 C35 1.332(5) . ?
N6 C37 1.351(6) . ?
N6 C38 1.434(5) . ?
O1 C1 1.253(5) . ?
O2 C1 1.238(5) . ?
O3 C8 1.241(5) . ?
O4 C8 1.247(5) . ?
O4 Co1 2.057(3) 1_565 ?
O5 C9 1.255(5) . ?
O5 Co2 2.063(3) 1_545 ?
O6 C9 1.255(4) . ?
O6 Co2 2.041(3) 5_586 ?
O7 C16 1.273(5) . ?
O7 Co2 2.343(3) 5_586 ?
O8 C16 1.250(5) . ?
O9 S1 1.437(3) . ?
O10 S1 1.429(3) . ?
O1W H1WA 0.823(19) . ?
O1W H1WB 0.84(2) . ?
S1 C4 1.762(4) . ?
S1 C12 1.764(4) . ?
C1 C2 1.500(5) . ?
C2 C7 1.389(5) . ?
C2 C3 1.391(5) . ?
C3 C4 1.373(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(5) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.524(5) . ?
C9 C10 1.512(5) . ?
C10 C15 1.384(5) . ?
C10 C11 1.388(5) . ?
C11 C12 1.388(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(6) . ?
C13 C14 1.370(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.495(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.363(6) . ?
C20 C25 1.371(6) . ?
C21 C22 1.395(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(6) . ?
C23 C32 1.495(7) . ?
C24 C25 1.375(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.364(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.337(7) . ?
C29 C30 1.350(7) . ?
C30 C31 1.378(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.354(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.367(7) . ?
C33 C34 1.389(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.329(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.371(6) . ?
C38 C43 1.375(7) . ?
C39 C40 1.373(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.386(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(6) . ?
C41 C41 1.492(9) 7_547 ?
C42 C43 1.374(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?

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
O4 Co1 N5 90.51(13) 1_545 . ?
O4 Co1 O1 101.80(12) 1_545 . ?
N5 Co1 O1 167.51(14) . . ?
O4 Co1 O1W 85.53(14) 1_545 . ?
N5 Co1 O1W 89.99(16) . . ?
O1 Co1 O1W 88.86(14) . . ?
O4 Co1 N1 93.35(12) 1_545 . ?
N5 Co1 N1 91.13(14) . . ?
O1 Co1 N1 90.28(13) . . ?
O1W Co1 N1 178.42(16) . . ?
O4 Co1 O2 158.40(12) 1_545 . ?
N5 Co1 O2 107.17(13) . . ?
O1 Co1 O2 60.36(11) . . ?
O1W Co1 O2 82.25(13) . . ?
N1 Co1 O2 98.48(12) . . ?
O6 Co2 N4 98.52(13) 5_586 2_586 ?
O6 Co2 O5 94.57(11) 5_586 1_565 ?
N4 Co2 O5 102.54(14) 2_586 1_565 ?
O6 Co2 O8 155.52(11) 5_586 . ?
N4 Co2 O8 105.72(13) 2_586 . ?
O5 Co2 O8 83.62(11) 1_565 . ?
O6 Co2 O7 94.58(10) 5_586 . ?
N4 Co2 O7 161.04(13) 2_586 . ?
O5 Co2 O7 89.96(12) 1_565 . ?
O8 Co2 O7 61.08(10) . . ?
O6 Co2 O7 84.46(10) 5_586 5_586 ?
N4 Co2 O7 93.22(12) 2_586 5_586 ?
O5 Co2 O7 164.17(11) 1_565 5_586 ?
O8 Co2 O7 90.73(10) . 5_586 ?
O7 Co2 O7 74.40(12) . 5_586 ?
C17 N1 C18 104.5(4) . . ?
C17 N1 Co1 125.3(3) . . ?
C18 N1 Co1 129.2(3) . . ?
C19 N2 C17 106.9(4) . . ?
C19 N2 C20 127.1(4) . . ?
C17 N2 C20 126.0(4) . . ?
C28 N3 C26 108.1(4) . . ?
C28 N3 C29 126.1(4) . . ?
C26 N3 C29 125.6(4) . . ?
C26 N4 C27 104.8(4) . . ?
C26 N4 Co2 128.3(3) . 2_526 ?
C27 N4 Co2 126.5(3) . 2_526 ?
C35 N5 C36 104.5(4) . . ?
C35 N5 Co1 119.6(3) . . ?
C36 N5 Co1 135.5(3) . . ?
C35 N6 C37 105.3(4) . . ?
C35 N6 C38 124.2(4) . . ?
C37 N6 C38 130.5(4) . . ?
C1 O1 Co1 91.6(2) . . ?
C1 O2 Co1 85.4(2) . . ?
C8 O4 Co1 142.5(3) . 1_565 ?
C9 O5 Co2 124.6(3) . 1_545 ?
C9 O6 Co2 130.7(3) . 5_586 ?
C16 O7 Co2 87.1(2) . . ?
C16 O7 Co2 104.6(2) . 5_586 ?
Co2 O7 Co2 105.60(12) . 5_586 ?
C16 O8 Co2 89.7(2) . . ?
Co1 O1W H1WA 116(3) . . ?
Co1 O1W H1WB 123(4) . . ?
H1WA O1W H1WB 118(5) . . ?
O10 S1 O9 119.60(19) . . ?
O10 S1 C4 108.79(19) . . ?
O9 S1 C4 109.23(18) . . ?
O10 S1 C12 107.45(19) . . ?
O9 S1 C12 107.69(18) . . ?
C4 S1 C12 102.76(18) . . ?
O2 C1 O1 122.2(4) . . ?
O2 C1 C2 121.5(4) . . ?
O1 C1 C2 116.4(4) . . ?
C7 C2 C3 119.9(3) . . ?
C7 C2 C1 123.1(3) . . ?
C3 C2 C1 116.9(3) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.5(4) . . ?
C3 C4 S1 118.8(3) . . ?
C5 C4 S1 119.6(3) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 119.7(3) . . ?
C2 C7 C8 121.3(3) . . ?
C6 C7 C8 118.8(3) . . ?
O3 C8 O4 124.3(4) . . ?
O3 C8 C7 117.4(4) . . ?
O4 C8 C7 118.2(3) . . ?
O6 C9 O5 124.4(4) . . ?
O6 C9 C10 118.0(3) . . ?
O5 C9 C10 117.6(3) . . ?
C15 C10 C11 119.3(4) . . ?
C15 C10 C9 120.9(3) . . ?
C11 C10 C9 119.8(3) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 S1 120.5(3) . . ?
C11 C12 S1 119.1(3) . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 119.9(4) . . ?
C10 C15 C16 123.1(3) . . ?
C14 C15 C16 116.9(3) . . ?
O8 C16 O7 121.5(4) . . ?
O8 C16 C15 121.0(3) . . ?
O7 C16 C15 117.4(4) . . ?
N1 C17 N2 112.7(4) . . ?
N1 C17 H17 123.7 . . ?
N2 C17 H17 123.7 . . ?
N1 C18 C19 109.9(4) . . ?
N1 C18 H18 125.0 . . ?
C19 C18 H18 125.0 . . ?
N2 C19 C18 106.0(4) . . ?
N2 C19 H19 127.0 . . ?
C18 C19 H19 127.0 . . ?
C21 C20 C25 118.8(4) . . ?
C21 C20 N2 120.9(4) . . ?
C25 C20 N2 120.2(4) . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 116.4(4) . . ?
C24 C23 C32 121.1(4) . . ?
C22 C23 C32 122.4(4) . . ?
C25 C24 C23 122.9(4) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C20 C25 C24 119.9(4) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
N4 C26 N3 111.1(4) . . ?
N4 C26 H26 124.5 . . ?
N3 C26 H26 124.5 . . ?
N4 C27 C28 109.4(5) . . ?
N4 C27 H27 125.3 . . ?
C28 C27 H27 125.3 . . ?
N3 C28 C27 106.6(5) . . ?
N3 C28 H28 126.7 . . ?
C27 C28 H28 126.7 . . ?
C34 C29 C30 118.0(4) . . ?
C34 C29 N3 119.4(4) . . ?
C30 C29 N3 122.6(4) . . ?
C29 C30 C31 121.2(5) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 122.3(5) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C33 115.4(5) . . ?
C31 C32 C23 123.8(5) . . ?
C33 C32 C23 120.8(5) . . ?
C32 C33 C34 122.3(5) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C29 C34 C33 120.6(5) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
N5 C35 N6 112.7(4) . . ?
N5 C35 H35 123.6 . . ?
N6 C35 H35 123.6 . . ?
C37 C36 N5 110.0(4) . . ?
C37 C36 H36 125.0 . . ?
N5 C36 H36 125.0 . . ?
C36 C37 N6 107.5(4) . . ?
C36 C37 H37 126.3 . . ?
N6 C37 H37 126.3 . . ?
C39 C38 C43 120.7(4) . . ?
C39 C38 N6 120.3(4) . . ?
C43 C38 N6 119.0(4) . . ?
C38 C39 C40 118.7(5) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C41 122.4(4) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C42 117.3(4) . . ?
C40 C41 C41 121.3(5) . 7_547 ?
C42 C41 C41 121.3(6) . 7_547 ?
C43 C42 C41 120.8(5) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C38 120.0(5) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?

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
O4 Co1 N1 C17 51.7(4) 1_545 . . . ?
N5 Co1 N1 C17 -38.9(4) . . . . ?
O1 Co1 N1 C17 153.5(4) . . . . ?
O1W Co1 N1 C17 96(5) . . . . ?
O2 Co1 N1 C17 -146.4(4) . . . . ?
O4 Co1 N1 C18 -115.4(4) 1_545 . . . ?
N5 Co1 N1 C18 154.1(4) . . . . ?
O1 Co1 N1 C18 -13.5(4) . . . . ?
O1W Co1 N1 C18 -71(5) . . . . ?
O2 Co1 N1 C18 46.5(4) . . . . ?
O4 Co1 N5 C35 4.6(4) 1_545 . . . ?
O1 Co1 N5 C35 -165.6(6) . . . . ?
O1W Co1 N5 C35 -80.9(4) . . . . ?
N1 Co1 N5 C35 98.0(4) . . . . ?
O2 Co1 N5 C35 -162.8(4) . . . . ?
O4 Co1 N5 C36 -166.9(5) 1_545 . . . ?
O1 Co1 N5 C36 22.8(10) . . . . ?
O1W Co1 N5 C36 107.5(5) . . . . ?
N1 Co1 N5 C36 -73.6(5) . . . . ?
O2 Co1 N5 C36 25.7(5) . . . . ?
O4 Co1 O1 C1 -163.2(2) 1_545 . . . ?
N5 Co1 O1 C1 6.8(7) . . . . ?
O1W Co1 O1 C1 -78.0(3) . . . . ?
N1 Co1 O1 C1 103.3(2) . . . . ?
O2 Co1 O1 C1 3.7(2) . . . . ?
O4 Co1 O2 C1 33.2(4) 1_545 . . . ?
N5 Co1 O2 C1 176.9(2) . . . . ?
O1 Co1 O2 C1 -3.8(2) . . . . ?
O1W Co1 O2 C1 89.4(3) . . . . ?
N1 Co1 O2 C1 -89.2(2) . . . . ?
O6 Co2 O7 C16 172.7(2) 5_586 . . . ?
N4 Co2 O7 C16 -53.6(5) 2_586 . . . ?
O5 Co2 O7 C16 78.1(2) 1_565 . . . ?
O8 Co2 O7 C16 -4.6(2) . . . . ?
O7 Co2 O7 C16 -104.4(2) 5_586 . . . ?
O6 Co2 O7 Co2 -82.94(12) 5_586 . . 5_586 ?
N4 Co2 O7 Co2 50.7(4) 2_586 . . 5_586 ?
O5 Co2 O7 Co2 -177.52(12) 1_565 . . 5_586 ?
O8 Co2 O7 Co2 99.75(13) . . . 5_586 ?
O7 Co2 O7 Co2 -0.003(1) 5_586 . . 5_586 ?
O6 Co2 O8 C16 -1.8(4) 5_586 . . . ?
N4 Co2 O8 C16 169.9(2) 2_586 . . . ?
O5 Co2 O8 C16 -88.8(2) 1_565 . . . ?
O7 Co2 O8 C16 4.7(2) . . . . ?
O7 Co2 O8 C16 76.4(2) 5_586 . . . ?
Co1 O2 C1 O1 6.5(4) . . . . ?
Co1 O2 C1 C2 -174.8(3) . . . . ?
Co1 O1 C1 O2 -6.9(4) . . . . ?
Co1 O1 C1 C2 174.3(3) . . . . ?
O2 C1 C2 C7 60.3(5) . . . . ?
O1 C1 C2 C7 -120.9(4) . . . . ?
O2 C1 C2 C3 -122.7(4) . . . . ?
O1 C1 C2 C3 56.1(5) . . . . ?
C7 C2 C3 C4 1.7(6) . . . . ?
C1 C2 C3 C4 -175.4(3) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C2 C3 C4 S1 -178.7(3) . . . . ?
O10 S1 C4 C3 -146.9(3) . . . . ?
O9 S1 C4 C3 -14.8(4) . . . . ?
C12 S1 C4 C3 99.4(3) . . . . ?
O10 S1 C4 C5 34.5(4) . . . . ?
O9 S1 C4 C5 166.7(3) . . . . ?
C12 S1 C4 C5 -79.2(3) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
S1 C4 C5 C6 176.8(3) . . . . ?
C4 C5 C6 C7 2.2(6) . . . . ?
C3 C2 C7 C6 -1.2(6) . . . . ?
C1 C2 C7 C6 175.7(4) . . . . ?
C3 C2 C7 C8 -175.0(4) . . . . ?
C1 C2 C7 C8 1.9(6) . . . . ?
C5 C6 C7 C2 -0.8(6) . . . . ?
C5 C6 C7 C8 173.2(4) . . . . ?
Co1 O4 C8 O3 -165.4(3) 1_565 . . . ?
Co1 O4 C8 C7 18.7(6) 1_565 . . . ?
C2 C7 C8 O3 47.1(5) . . . . ?
C6 C7 C8 O3 -126.8(4) . . . . ?
C2 C7 C8 O4 -136.7(4) . . . . ?
C6 C7 C8 O4 49.5(5) . . . . ?
Co2 O6 C9 O5 -110.9(4) 5_586 . . . ?
Co2 O6 C9 C10 68.1(5) 5_586 . . . ?
Co2 O5 C9 O6 10.2(6) 1_545 . . . ?
Co2 O5 C9 C10 -168.8(3) 1_545 . . . ?
O6 C9 C10 C15 9.1(6) . . . . ?
O5 C9 C10 C15 -171.8(4) . . . . ?
O6 C9 C10 C11 -169.0(4) . . . . ?
O5 C9 C10 C11 10.1(6) . . . . ?
C15 C10 C11 C12 -1.8(6) . . . . ?
C9 C10 C11 C12 176.3(3) . . . . ?
C10 C11 C12 C13 1.3(6) . . . . ?
C10 C11 C12 S1 -179.8(3) . . . . ?
O10 S1 C12 C13 -39.3(4) . . . . ?
O9 S1 C12 C13 -169.4(3) . . . . ?
C4 S1 C12 C13 75.3(4) . . . . ?
O10 S1 C12 C11 141.8(3) . . . . ?
O9 S1 C12 C11 11.8(4) . . . . ?
C4 S1 C12 C11 -103.5(3) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
S1 C12 C13 C14 -178.6(3) . . . . ?
C12 C13 C14 C15 -1.2(7) . . . . ?
C11 C10 C15 C14 0.8(6) . . . . ?
C9 C10 C15 C14 -177.3(4) . . . . ?
C11 C10 C15 C16 179.2(4) . . . . ?
C9 C10 C15 C16 1.1(6) . . . . ?
C13 C14 C15 C10 0.7(6) . . . . ?
C13 C14 C15 C16 -177.8(4) . . . . ?
Co2 O8 C16 O7 -8.3(4) . . . . ?
Co2 O8 C16 C15 167.3(3) . . . . ?
Co2 O7 C16 O8 8.1(4) . . . . ?
Co2 O7 C16 O8 -97.2(4) 5_586 . . . ?
Co2 O7 C16 C15 -167.6(3) . . . . ?
Co2 O7 C16 C15 87.1(3) 5_586 . . . ?
C10 C15 C16 O8 89.8(5) . . . . ?
C14 C15 C16 O8 -91.8(5) . . . . ?
C10 C15 C16 O7 -94.4(5) . . . . ?
C14 C15 C16 O7 84.0(5) . . . . ?
C18 N1 C17 N2 0.0(5) . . . . ?
Co1 N1 C17 N2 -169.7(3) . . . . ?
C19 N2 C17 N1 0.7(5) . . . . ?
C20 N2 C17 N1 -179.6(4) . . . . ?
C17 N1 C18 C19 -0.7(5) . . . . ?
Co1 N1 C18 C19 168.4(3) . . . . ?
C17 N2 C19 C18 -1.1(5) . . . . ?
C20 N2 C19 C18 179.2(4) . . . . ?
N1 C18 C19 N2 1.2(5) . . . . ?
C19 N2 C20 C21 18.4(7) . . . . ?
C17 N2 C20 C21 -161.3(5) . . . . ?
C19 N2 C20 C25 -160.5(5) . . . . ?
C17 N2 C20 C25 19.9(7) . . . . ?
C25 C20 C21 C22 -0.9(8) . . . . ?
N2 C20 C21 C22 -179.7(5) . . . . ?
C20 C21 C22 C23 0.4(9) . . . . ?
C21 C22 C23 C24 -0.1(9) . . . . ?
C21 C22 C23 C32 176.1(6) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
C32 C23 C24 C25 -175.9(6) . . . . ?
C21 C20 C25 C24 1.1(8) . . . . ?
N2 C20 C25 C24 180.0(5) . . . . ?
C23 C24 C25 C20 -0.9(9) . . . . ?
C27 N4 C26 N3 0.1(6) . . . . ?
Co2 N4 C26 N3 173.0(3) 2_526 . . . ?
C28 N3 C26 N4 0.1(6) . . . . ?
C29 N3 C26 N4 -176.5(4) . . . . ?
C26 N4 C27 C28 -0.2(8) . . . . ?
Co2 N4 C27 C28 -173.3(5) 2_526 . . . ?
C26 N3 C28 C27 -0.2(8) . . . . ?
C29 N3 C28 C27 176.3(6) . . . . ?
N4 C27 C28 N3 0.3(9) . . . . ?
C28 N3 C29 C34 -125.1(8) . . . . ?
C26 N3 C29 C34 50.9(8) . . . . ?
C28 N3 C29 C30 52.5(8) . . . . ?
C26 N3 C29 C30 -131.6(6) . . . . ?
C34 C29 C30 C31 -1.6(9) . . . . ?
N3 C29 C30 C31 -179.2(5) . . . . ?
C29 C30 C31 C32 -1.2(10) . . . . ?
C30 C31 C32 C33 4.9(11) . . . . ?
C30 C31 C32 C23 -177.3(6) . . . . ?
C24 C23 C32 C31 179.7(7) . . . . ?
C22 C23 C32 C31 3.6(11) . . . . ?
C24 C23 C32 C33 -2.7(11) . . . . ?
C22 C23 C32 C33 -178.8(7) . . . . ?
C31 C32 C33 C34 -6.1(12) . . . . ?
C23 C32 C33 C34 176.0(7) . . . . ?
C30 C29 C34 C33 0.4(11) . . . . ?
N3 C29 C34 C33 178.0(6) . . . . ?
C32 C33 C34 C29 3.7(13) . . . . ?
C36 N5 C35 N6 -1.1(6) . . . . ?
Co1 N5 C35 N6 -175.0(3) . . . . ?
C37 N6 C35 N5 1.4(6) . . . . ?
C38 N6 C35 N5 -179.3(4) . . . . ?
C35 N5 C36 C37 0.3(6) . . . . ?
Co1 N5 C36 C37 172.7(4) . . . . ?
N5 C36 C37 N6 0.5(6) . . . . ?
C35 N6 C37 C36 -1.1(6) . . . . ?
C38 N6 C37 C36 179.6(5) . . . . ?
C35 N6 C38 C39 142.9(5) . . . . ?
C37 N6 C38 C39 -38.0(7) . . . . ?
C35 N6 C38 C43 -35.8(7) . . . . ?
C37 N6 C38 C43 143.3(5) . . . . ?
C43 C38 C39 C40 3.2(7) . . . . ?
N6 C38 C39 C40 -175.5(4) . . . . ?
C38 C39 C40 C41 -1.1(7) . . . . ?
C39 C40 C41 C42 -0.9(7) . . . . ?
C39 C40 C41 C41 -179.1(5) . . . 7_547 ?
C40 C41 C42 C43 0.7(7) . . . . ?
C41 C41 C42 C43 178.9(5) 7_547 . . . ?
C41 C42 C43 C38 1.3(8) . . . . ?
C39 C38 C43 C42 -3.3(8) . . . . ?
N6 C38 C43 C42 175.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.078


data_ICA3
_database_code_depnum_ccdc_archive 'CCDC 893726'
#TrackingRef 'ICA0801.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H15 Co F6 N2 O4'
_chemical_formula_sum            'C26 H15 Co F6 N2 O4'
_chemical_formula_weight         592.33

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'
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   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

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

_cell_length_a                   14.909(3)
_cell_length_b                   7.1963(15)
_cell_length_c                   24.592(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.312(2)
_cell_angle_gamma                90.00
_cell_volume                     2556.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3062
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      22.31

_exptl_crystal_description       pillar
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8644
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18313
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         25.10
_reflns_number_total             4551
_reflns_number_gt                3167
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+13.5354P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4551
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
Co1 Co 0.56072(5) 1.33825(10) 0.51165(3) 0.0258(2) Uani 1 1 d . . .
N1 N 0.6795(3) 1.1851(6) 0.54011(19) 0.0308(11) Uani 1 1 d . . .
N2 N 0.7923(3) 0.9855(7) 0.5445(2) 0.0409(13) Uani 1 1 d . . .
O1 O 0.4840(3) 1.2027(6) 0.44439(17) 0.0454(11) Uani 1 1 d . . .
O2 O 0.3886(3) 1.4462(6) 0.42993(18) 0.0473(11) Uani 1 1 d . . .
O3 O 0.4763(3) 0.7319(6) 0.06100(17) 0.0404(10) Uani 1 1 d . . .
O4 O 0.3840(3) 0.4835(6) 0.04354(17) 0.0425(11) Uani 1 1 d . . .
C1 C 0.4146(4) 1.2885(8) 0.4173(2) 0.0346(14) Uani 1 1 d . . .
C2 C 0.3575(4) 1.2009(8) 0.3647(2) 0.0325(13) Uani 1 1 d . . .
C3 C 0.3802(4) 1.0262(8) 0.3473(2) 0.0339(13) Uani 1 1 d . . .
H3 H 0.4307 0.9619 0.3689 0.041 Uiso 1 1 calc R . .
C4 C 0.3288(4) 0.9486(8) 0.2986(2) 0.0360(14) Uani 1 1 d . . .
H4 H 0.3464 0.8340 0.2871 0.043 Uiso 1 1 calc R . .
C5 C 0.2514(4) 1.0360(8) 0.2659(2) 0.0299(13) Uani 1 1 d . . .
C6 C 0.2279(4) 1.2097(8) 0.2834(3) 0.0438(16) Uani 1 1 d . . .
H6 H 0.1763 1.2722 0.2624 0.053 Uiso 1 1 calc R . .
C7 C 0.2808(4) 1.2888(9) 0.3316(3) 0.0465(17) Uani 1 1 d . . .
H7 H 0.2645 1.4054 0.3423 0.056 Uiso 1 1 calc R . .
C8 C 0.1362(4) 0.7868(9) 0.2390(3) 0.0392(15) Uani 1 1 d . . .
C9 C 0.1909(4) 0.9340(8) 0.2147(2) 0.0300(13) Uani 1 1 d . . .
C10 C 0.1215(4) 1.0611(10) 0.1754(3) 0.0451(16) Uani 1 1 d . . .
C11 C 0.2505(4) 0.8452(8) 0.1785(2) 0.0324(13) Uani 1 1 d . . .
C12 C 0.3185(4) 0.9526(9) 0.1646(2) 0.0383(14) Uani 1 1 d . . .
H12 H 0.3297 1.0719 0.1793 0.046 Uiso 1 1 calc R . .
C13 C 0.3704(4) 0.8854(8) 0.1291(2) 0.0376(14) Uani 1 1 d . . .
H13 H 0.4149 0.9610 0.1197 0.045 Uiso 1 1 calc R . .
C14 C 0.3568(4) 0.7085(8) 0.1077(2) 0.0346(14) Uani 1 1 d . . .
C15 C 0.2884(4) 0.5985(9) 0.1218(3) 0.0462(17) Uani 1 1 d . . .
H15 H 0.2776 0.4788 0.1073 0.055 Uiso 1 1 calc R . .
C16 C 0.2365(4) 0.6664(9) 0.1570(3) 0.0487(17) Uani 1 1 d . . .
H16 H 0.1918 0.5914 0.1664 0.058 Uiso 1 1 calc R . .
C17 C 0.4109(4) 0.6342(8) 0.0682(2) 0.0333(13) Uani 1 1 d . . .
C18 C 0.7064(4) 1.0362(8) 0.5184(3) 0.0379(14) Uani 1 1 d . . .
H18 H 0.6698 0.9724 0.4880 0.045 Uiso 1 1 calc R . .
C19 C 0.7512(4) 1.2270(10) 0.5853(3) 0.057(2) Uani 1 1 d . . .
H19 H 0.7520 1.3258 0.6098 0.068 Uiso 1 1 calc R . .
C20 C 0.8197(5) 1.1046(11) 0.5888(3) 0.064(2) Uani 1 1 d . . .
H20 H 0.8754 1.1011 0.6161 0.077 Uiso 1 1 calc R . .
C21 C 0.8487(4) 0.8397(9) 0.5307(3) 0.0442(16) Uani 1 1 d . . .
C22 C 0.8657(14) 0.6933(18) 0.5585(9) 0.290(15) Uani 1 1 d . . .
H22 H 0.8378 0.6715 0.5878 0.348 Uiso 1 1 calc R . .
C23 C 0.9275(14) 0.5601(17) 0.5456(9) 0.297(15) Uani 1 1 d . . .
H23 H 0.9395 0.4552 0.5684 0.356 Uiso 1 1 calc R . .
C24 C 0.9673(4) 0.5706(9) 0.5066(3) 0.0467(17) Uani 1 1 d . . .
C25 C 0.9482(11) 0.7193(18) 0.4793(5) 0.192(9) Uani 1 1 d . . .
H25 H 0.9731 0.7385 0.4486 0.230 Uiso 1 1 calc R . .
C26 C 0.8918(11) 0.8558(18) 0.4928(5) 0.199(9) Uani 1 1 d . . .
H26 H 0.8854 0.9665 0.4727 0.239 Uiso 1 1 calc R . .
F1 F 0.0963(2) 0.8626(6) 0.27691(15) 0.0547(10) Uani 1 1 d . . .
F2 F 0.1904(3) 0.6506(5) 0.26510(16) 0.0536(10) Uani 1 1 d . . .
F3 F 0.0681(2) 0.7071(6) 0.20019(16) 0.0554(11) Uani 1 1 d . . .
F4 F 0.0785(3) 0.9745(6) 0.12819(15) 0.0632(12) Uani 1 1 d . . .
F5 F 0.1620(3) 1.2098(5) 0.16013(16) 0.0554(10) Uani 1 1 d . . .
F6 F 0.0539(2) 1.1229(6) 0.19841(16) 0.0587(11) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0213(4) 0.0278(4) 0.0300(4) 0.0015(3) 0.0096(3) 0.0035(3)
N1 0.028(2) 0.032(3) 0.033(3) -0.003(2) 0.009(2) 0.005(2)
N2 0.031(3) 0.042(3) 0.049(3) -0.011(3) 0.009(2) 0.014(2)
O1 0.041(2) 0.047(3) 0.043(3) -0.006(2) 0.000(2) 0.001(2)
O2 0.042(3) 0.054(3) 0.045(3) -0.019(2) 0.009(2) -0.002(2)
O3 0.042(2) 0.042(2) 0.045(3) -0.009(2) 0.026(2) -0.005(2)
O4 0.041(2) 0.045(3) 0.048(3) -0.016(2) 0.024(2) -0.007(2)
C1 0.031(3) 0.040(4) 0.035(3) -0.010(3) 0.012(3) -0.005(3)
C2 0.034(3) 0.035(3) 0.028(3) -0.005(2) 0.007(2) -0.001(3)
C3 0.027(3) 0.037(3) 0.034(3) -0.007(3) 0.000(2) 0.006(3)
C4 0.034(3) 0.033(3) 0.043(4) -0.008(3) 0.013(3) 0.007(3)
C5 0.027(3) 0.034(3) 0.029(3) -0.008(3) 0.007(2) 0.001(2)
C6 0.042(4) 0.039(4) 0.045(4) -0.012(3) 0.000(3) 0.015(3)
C7 0.050(4) 0.035(4) 0.049(4) -0.013(3) 0.001(3) 0.014(3)
C8 0.026(3) 0.052(4) 0.045(4) -0.013(3) 0.020(3) -0.006(3)
C9 0.022(3) 0.033(3) 0.035(3) -0.007(3) 0.007(2) 0.003(2)
C10 0.038(4) 0.053(4) 0.041(4) -0.013(3) 0.003(3) 0.004(3)
C11 0.031(3) 0.037(3) 0.032(3) -0.013(3) 0.011(2) -0.001(3)
C12 0.039(3) 0.037(3) 0.042(4) -0.015(3) 0.015(3) -0.007(3)
C13 0.030(3) 0.044(4) 0.042(4) -0.006(3) 0.015(3) -0.008(3)
C14 0.037(3) 0.035(3) 0.035(3) -0.008(3) 0.015(3) -0.002(3)
C15 0.059(4) 0.033(3) 0.059(4) -0.017(3) 0.040(4) -0.015(3)
C16 0.054(4) 0.042(4) 0.061(4) -0.020(3) 0.037(3) -0.020(3)
C17 0.032(3) 0.042(4) 0.031(3) 0.000(3) 0.017(3) 0.003(3)
C18 0.030(3) 0.039(3) 0.043(4) -0.006(3) 0.007(3) 0.007(3)
C19 0.038(4) 0.060(5) 0.066(5) -0.024(4) -0.002(3) 0.013(3)
C20 0.038(4) 0.069(5) 0.074(5) -0.030(4) -0.007(4) 0.019(4)
C21 0.035(3) 0.041(4) 0.060(4) -0.007(3) 0.016(3) 0.018(3)
C22 0.43(3) 0.108(10) 0.50(3) 0.163(15) 0.43(3) 0.173(14)
C23 0.43(3) 0.096(9) 0.53(3) 0.159(15) 0.44(3) 0.172(14)
C24 0.042(4) 0.039(4) 0.065(5) -0.006(3) 0.025(3) 0.014(3)
C25 0.33(2) 0.171(12) 0.141(11) 0.109(10) 0.183(13) 0.202(14)
C26 0.35(2) 0.154(11) 0.169(12) 0.116(10) 0.201(14) 0.208(14)
F1 0.043(2) 0.075(3) 0.056(2) -0.020(2) 0.0307(18) -0.009(2)
F2 0.056(2) 0.050(2) 0.060(2) 0.005(2) 0.0223(19) -0.004(2)
F3 0.039(2) 0.072(3) 0.059(2) -0.026(2) 0.0183(18) -0.0206(19)
F4 0.058(2) 0.076(3) 0.043(2) -0.017(2) -0.0109(19) 0.008(2)
F5 0.061(3) 0.048(2) 0.055(2) 0.0049(19) 0.011(2) 0.0070(19)
F6 0.040(2) 0.074(3) 0.059(2) -0.009(2) 0.0057(18) 0.022(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.016(4) 4_576 ?
Co1 O1 2.015(4) . ?
Co1 O4 2.042(4) 2_665 ?
Co1 N1 2.056(4) . ?
Co1 O2 2.122(4) 3_686 ?
Co1 Co1 2.9177(15) 3_686 ?
N1 C18 1.304(7) . ?
N1 C19 1.372(8) . ?
N2 C18 1.334(7) . ?
N2 C20 1.367(8) . ?
N2 C21 1.437(7) . ?
O1 C1 1.247(7) . ?
O2 C1 1.262(7) . ?
O2 Co1 2.122(4) 3_686 ?
O3 C17 1.249(7) . ?
O3 Co1 2.016(4) 4_575 ?
O4 C17 1.259(7) . ?
O4 Co1 2.042(4) 2_645 ?
C1 C2 1.499(8) . ?
C2 C7 1.382(8) . ?
C2 C3 1.397(8) . ?
C3 C4 1.372(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(8) . ?
C5 C9 1.542(7) . ?
C6 C7 1.374(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 F2 1.330(7) . ?
C8 F3 1.339(7) . ?
C8 F1 1.341(6) . ?
C8 C9 1.543(8) . ?
C9 C10 1.533(8) . ?
C9 C11 1.544(7) . ?
C10 F5 1.327(8) . ?
C10 F4 1.333(7) . ?
C10 F6 1.348(7) . ?
C11 C12 1.383(8) . ?
C11 C16 1.387(8) . ?
C12 C13 1.389(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(8) . ?
C14 C17 1.506(7) . ?
C15 C16 1.385(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.336(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.248(13) . ?
C21 C26 1.260(11) . ?
C22 C23 1.418(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.249(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.258(11) . ?
C24 C24 1.499(11) 3_766 ?
C25 C26 1.386(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

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
O3 Co1 O1 93.48(18) 4_576 . ?
O3 Co1 O4 160.58(16) 4_576 2_665 ?
O1 Co1 O4 86.73(18) . 2_665 ?
O3 Co1 N1 105.89(17) 4_576 . ?
O1 Co1 N1 106.65(18) . . ?
O4 Co1 N1 92.59(17) 2_665 . ?
O3 Co1 O2 86.90(17) 4_576 3_686 ?
O1 Co1 O2 160.77(17) . 3_686 ?
O4 Co1 O2 86.63(18) 2_665 3_686 ?
N1 Co1 O2 91.67(18) . 3_686 ?
O3 Co1 Co1 82.46(12) 4_576 3_686 ?
O1 Co1 Co1 91.49(13) . 3_686 ?
O4 Co1 Co1 78.12(12) 2_665 3_686 ?
N1 Co1 Co1 159.22(14) . 3_686 ?
O2 Co1 Co1 69.47(12) 3_686 3_686 ?
C18 N1 C19 104.8(5) . . ?
C18 N1 Co1 128.9(4) . . ?
C19 N1 Co1 126.3(4) . . ?
C18 N2 C20 105.9(5) . . ?
C18 N2 C21 129.4(5) . . ?
C20 N2 C21 124.7(5) . . ?
C1 O1 Co1 115.3(4) . . ?
C1 O2 Co1 138.1(4) . 3_686 ?
C17 O3 Co1 124.7(4) . 4_575 ?
C17 O4 Co1 128.9(4) . 2_645 ?
O1 C1 O2 125.2(5) . . ?
O1 C1 C2 118.1(5) . . ?
O2 C1 C2 116.6(5) . . ?
C7 C2 C3 117.3(5) . . ?
C7 C2 C1 121.7(5) . . ?
C3 C2 C1 121.0(5) . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.9(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.7(5) . . ?
C4 C5 C9 119.5(5) . . ?
C6 C5 C9 122.6(5) . . ?
C7 C6 C5 120.2(6) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 122.3(6) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
F2 C8 F3 107.0(5) . . ?
F2 C8 F1 106.5(5) . . ?
F3 C8 F1 106.3(4) . . ?
F2 C8 C9 112.2(4) . . ?
F3 C8 C9 113.5(5) . . ?
F1 C8 C9 111.0(5) . . ?
C10 C9 C5 113.5(5) . . ?
C10 C9 C8 108.3(5) . . ?
C5 C9 C8 105.6(4) . . ?
C10 C9 C11 106.2(5) . . ?
C5 C9 C11 111.4(4) . . ?
C8 C9 C11 111.9(5) . . ?
F5 C10 F4 106.6(5) . . ?
F5 C10 F6 107.0(5) . . ?
F4 C10 F6 105.7(5) . . ?
F5 C10 C9 112.1(5) . . ?
F4 C10 C9 112.0(5) . . ?
F6 C10 C9 113.0(5) . . ?
C12 C11 C16 118.3(5) . . ?
C12 C11 C9 118.3(5) . . ?
C16 C11 C9 123.3(5) . . ?
C11 C12 C13 121.2(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 118.5(5) . . ?
C13 C14 C17 121.6(5) . . ?
C15 C14 C17 119.9(5) . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.7(5) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
O3 C17 O4 125.8(5) . . ?
O3 C17 C14 116.9(5) . . ?
O4 C17 C14 117.2(5) . . ?
N1 C18 N2 112.6(5) . . ?
N1 C18 H18 123.7 . . ?
N2 C18 H18 123.7 . . ?
C20 C19 N1 109.8(6) . . ?
C20 C19 H19 125.1 . . ?
N1 C19 H19 125.1 . . ?
C19 C20 N2 106.8(6) . . ?
C19 C20 H20 126.6 . . ?
N2 C20 H20 126.6 . . ?
C22 C21 C26 114.3(8) . . ?
C22 C21 N2 122.5(7) . . ?
C26 C21 N2 122.9(7) . . ?
C21 C22 C23 120.2(11) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 126.0(11) . . ?
C24 C23 H23 117.0 . . ?
C22 C23 H23 117.0 . . ?
C23 C24 C25 112.0(8) . . ?
C23 C24 C24 125.7(9) . 3_766 ?
C25 C24 C24 122.3(9) . 3_766 ?
C24 C25 C26 123.0(9) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C21 C26 C25 124.2(9) . . ?
C21 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?

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
O3 Co1 N1 C18 103.2(5) 4_576 . . . ?
O1 Co1 N1 C18 4.5(5) . . . . ?
O4 Co1 N1 C18 -82.9(5) 2_665 . . . ?
O2 Co1 N1 C18 -169.6(5) 3_686 . . . ?
Co1 Co1 N1 C18 -145.4(4) 3_686 . . . ?
O3 Co1 N1 C19 -81.3(6) 4_576 . . . ?
O1 Co1 N1 C19 180.0(5) . . . . ?
O4 Co1 N1 C19 92.6(5) 2_665 . . . ?
O2 Co1 N1 C19 5.9(5) 3_686 . . . ?
Co1 Co1 N1 C19 30.1(8) 3_686 . . . ?
O3 Co1 O1 C1 81.2(4) 4_576 . . . ?
O4 Co1 O1 C1 -79.3(4) 2_665 . . . ?
N1 Co1 O1 C1 -171.1(4) . . . . ?
O2 Co1 O1 C1 -9.4(8) 3_686 . . . ?
Co1 Co1 O1 C1 -1.3(4) 3_686 . . . ?
Co1 O1 C1 O2 -2.5(8) . . . . ?
Co1 O1 C1 C2 176.4(4) . . . . ?
Co1 O2 C1 O1 8.4(10) 3_686 . . . ?
Co1 O2 C1 C2 -170.5(4) 3_686 . . . ?
O1 C1 C2 C7 -178.5(6) . . . . ?
O2 C1 C2 C7 0.5(8) . . . . ?
O1 C1 C2 C3 1.3(8) . . . . ?
O2 C1 C2 C3 -179.6(5) . . . . ?
C7 C2 C3 C4 1.2(9) . . . . ?
C1 C2 C3 C4 -178.6(5) . . . . ?
C2 C3 C4 C5 -2.2(9) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
C3 C4 C5 C9 -174.1(5) . . . . ?
C4 C5 C6 C7 -0.1(9) . . . . ?
C9 C5 C6 C7 175.5(6) . . . . ?
C5 C6 C7 C2 -0.8(10) . . . . ?
C3 C2 C7 C6 0.3(10) . . . . ?
C1 C2 C7 C6 -179.9(6) . . . . ?
C4 C5 C9 C10 -167.0(5) . . . . ?
C6 C5 C9 C10 17.6(8) . . . . ?
C4 C5 C9 C8 74.5(6) . . . . ?
C6 C5 C9 C8 -101.0(6) . . . . ?
C4 C5 C9 C11 -47.2(7) . . . . ?
C6 C5 C9 C11 137.3(6) . . . . ?
F2 C8 C9 C10 168.2(5) . . . . ?
F3 C8 C9 C10 46.8(6) . . . . ?
F1 C8 C9 C10 -72.8(6) . . . . ?
F2 C8 C9 C5 -69.8(6) . . . . ?
F3 C8 C9 C5 168.8(4) . . . . ?
F1 C8 C9 C5 49.2(6) . . . . ?
F2 C8 C9 C11 51.5(6) . . . . ?
F3 C8 C9 C11 -69.9(6) . . . . ?
F1 C8 C9 C11 170.5(5) . . . . ?
C5 C9 C10 F5 52.4(6) . . . . ?
C8 C9 C10 F5 169.4(5) . . . . ?
C11 C9 C10 F5 -70.3(6) . . . . ?
C5 C9 C10 F4 172.2(5) . . . . ?
C8 C9 C10 F4 -70.8(6) . . . . ?
C11 C9 C10 F4 49.5(7) . . . . ?
C5 C9 C10 F6 -68.5(7) . . . . ?
C8 C9 C10 F6 48.5(7) . . . . ?
C11 C9 C10 F6 168.8(5) . . . . ?
C10 C9 C11 C12 76.4(6) . . . . ?
C5 C9 C11 C12 -47.7(7) . . . . ?
C8 C9 C11 C12 -165.6(5) . . . . ?
C10 C9 C11 C16 -100.4(7) . . . . ?
C5 C9 C11 C16 135.6(6) . . . . ?
C8 C9 C11 C16 17.6(8) . . . . ?
C16 C11 C12 C13 1.3(9) . . . . ?
C9 C11 C12 C13 -175.6(5) . . . . ?
C11 C12 C13 C14 -1.3(9) . . . . ?
C12 C13 C14 C15 1.0(9) . . . . ?
C12 C13 C14 C17 178.8(5) . . . . ?
C13 C14 C15 C16 -0.7(10) . . . . ?
C17 C14 C15 C16 -178.5(6) . . . . ?
C14 C15 C16 C11 0.7(11) . . . . ?
C12 C11 C16 C15 -1.0(10) . . . . ?
C9 C11 C16 C15 175.8(6) . . . . ?
Co1 O3 C17 O4 -4.5(9) 4_575 . . . ?
Co1 O3 C17 C14 178.8(4) 4_575 . . . ?
Co1 O4 C17 O3 4.1(9) 2_645 . . . ?
Co1 O4 C17 C14 -179.2(4) 2_645 . . . ?
C13 C14 C17 O3 8.3(9) . . . . ?
C15 C14 C17 O3 -173.9(6) . . . . ?
C13 C14 C17 O4 -168.7(6) . . . . ?
C15 C14 C17 O4 9.0(9) . . . . ?
C19 N1 C18 N2 -3.5(7) . . . . ?
Co1 N1 C18 N2 172.8(4) . . . . ?
C20 N2 C18 N1 4.4(8) . . . . ?
C21 N2 C18 N1 -174.7(6) . . . . ?
C18 N1 C19 C20 1.2(8) . . . . ?
Co1 N1 C19 C20 -175.2(5) . . . . ?
N1 C19 C20 N2 1.4(9) . . . . ?
C18 N2 C20 C19 -3.4(9) . . . . ?
C21 N2 C20 C19 175.7(6) . . . . ?
C18 N2 C21 C22 -107.4(16) . . . . ?
C20 N2 C21 C22 73.7(17) . . . . ?
C18 N2 C21 C26 79.3(14) . . . . ?
C20 N2 C21 C26 -99.6(13) . . . . ?
C26 C21 C22 C23 -1(3) . . . . ?
N2 C21 C22 C23 -175.2(17) . . . . ?
C21 C22 C23 C24 -2(4) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C22 C23 C24 C24 179.8(19) . . . 3_766 ?
C23 C24 C25 C26 2(3) . . . . ?
C24 C24 C25 C26 -176.4(15) 3_766 . . . ?
C22 C21 C26 C25 5(3) . . . . ?
N2 C21 C26 C25 178.6(14) . . . . ?
C24 C25 C26 C21 -6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.097


#=============END