# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Chang-Sik Ha'
_publ_contact_author_email       CSHA@PUSAN.AC.KR

_publ_section_title              
;
A thiazoline-containing cobalt (II) complex based
colorimetric fluorescent probe: "turn-on" detection of fluoride
;
loop_
_publ_author_name
'Chang-Sik Ha'
'Il Kim'
'Hai-Bo Liu'
'Wei Wang'
'Jing Wang'

# Attachment 'CIF11.txt'

# Supplementary Material (ESI) for Chemical Communications
# This journal is The Royal Society of Chemistry 2009

data_60609b
_database_code_depnum_ccdc_archive 'CCDC 737685'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H14 Co N4 O6 S4'
_chemical_formula_weight         473.42
_chemical_compound_source        'synthesized by the authors'

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.5132(17)
_cell_length_b                   17.434(3)
_cell_length_c                   10.991(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.767(3)
_cell_angle_gamma                90.00
_cell_volume                     1822.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2748
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.01

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.634056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \o scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9027
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3218
_reflns_number_gt                2140
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_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^)+(0.0591P)^2^+1.5835P] 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         3218
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7610(2) 0.3868(2) 0.95939(13) 0.0263(4) Uani 1 1 d . . .
S2 S 0.77331(6) 0.55916(5) 0.97922(3) 0.02944(11) Uani 1 1 d . . .
C3 C 0.6931(2) 0.5305(2) 1.06104(13) 0.0277(4) Uani 1 1 d . . .
C4 C 0.6562(2) 0.6228(2) 1.10952(14) 0.0318(4) Uani 1 1 d . . .
H4 H 0.6730 0.7131 1.1003 0.038 Uiso 1 1 calc R . .
C5 C 0.5939(2) 0.5773(2) 1.17176(14) 0.0353(5) Uani 1 1 d . . .
H5 H 0.5681 0.6376 1.2049 0.042 Uiso 1 1 calc R . .
C6 C 0.5692(2) 0.4420(2) 1.18557(14) 0.0348(5) Uani 1 1 d . . .
H6 H 0.5283 0.4141 1.2285 0.042 Uiso 1 1 calc R . .
C7 C 0.6041(2) 0.3479(2) 1.13678(13) 0.0307(4) Uani 1 1 d . . .
H7 H 0.5871 0.2577 1.1462 0.037 Uiso 1 1 calc R . .
C8 C 0.6655(2) 0.3933(2) 1.07307(12) 0.0261(4) Uani 1 1 d . . .
N9 N 0.70449(19) 0.31574(16) 1.01509(10) 0.0258(3) Uani 1 1 d . . .
C10 C 0.8016(2) 0.3265(2) 0.89444(13) 0.0284(4) Uani 1 1 d . . .
H10 H 0.7840 0.2316 0.8882 0.034 Uiso 1 1 calc R . .
C11 C 0.8655(2) 0.3944(2) 0.83857(13) 0.0280(4) Uani 1 1 d . . .
H11 H 0.8822 0.4890 0.8439 0.034 Uiso 1 1 calc R . .
C12 C 0.9072(2) 0.3317(2) 0.77429(13) 0.0264(4) Uani 1 1 d . . .
C13 C 0.9860(2) 0.4170(2) 0.72948(13) 0.0273(4) Uani 1 1 d . . .
H13 H 1.0051 0.5118 0.7446 0.033 Uiso 1 1 calc R . .
C14 C 1.0386(2) 0.3768(2) 0.66558(14) 0.0292(4) Uani 1 1 d . . .
H14 H 1.0225 0.2829 0.6489 0.035 Uiso 1 1 calc R . .
C15 C 1.1153(2) 0.4724(2) 0.62505(13) 0.0283(4) Uani 1 1 d . A .
S16 S 1.14976(6) 0.64967(5) 0.64818(3) 0.02723(11) Uani 1 1 d . . .
C17 C 1.2389(2) 0.6774(2) 0.57038(12) 0.0257(4) Uani 1 1 d . . .
C18 C 1.2989(2) 0.8014(2) 0.54556(14) 0.0315(4) Uani 1 1 d . . .
H18 H 1.2981 0.8848 0.5725 0.038 Uiso 1 1 calc R . .
C19 C 1.3597(3) 0.7973(2) 0.47963(14) 0.0364(5) Uani 1 1 d . . .
H19 H 1.3989 0.8788 0.4611 0.044 Uiso 1 1 calc R . .
C20 C 1.3635(3) 0.6739(3) 0.44067(15) 0.0419(6) Uani 1 1 d . . .
H20 H 1.4050 0.6738 0.3964 0.050 Uiso 1 1 calc R . .
C21 C 1.3066(3) 0.5507(3) 0.46639(17) 0.0471(6) Uani 1 1 d . . .
H21 H 1.3108 0.4682 0.4408 0.057 Uiso 1 1 calc R . .
C22 C 1.2429(3) 0.5536(2) 0.53155(15) 0.0345(5) Uani 1 1 d . A .
N23 N 1.1747(3) 0.44072(18) 0.56486(15) 0.0487(6) Uani 1 1 d . . .
C24 C 0.8686(2) 0.1779(2) 0.75586(12) 0.0253(4) Uani 1 1 d . . .
C25 C 0.7204(2) 0.0872(2) 0.73251(13) 0.0267(4) Uani 1 1 d . . .
H25 H 0.6462 0.1242 0.7263 0.032 Uiso 1 1 calc R . .
C26 C 0.6820(2) -0.0556(2) 0.71847(13) 0.0274(4) Uani 1 1 d . . .
H26 H 0.5834 -0.1148 0.7027 0.033 Uiso 1 1 calc R . .
C27 C 0.7949(2) -0.1085(2) 0.72854(12) 0.0268(4) Uani 1 1 d . . .
C28 C 0.9426(2) -0.0232(2) 0.75083(13) 0.0284(4) Uani 1 1 d . . .
H28 H 1.0161 -0.0609 0.7567 0.034 Uiso 1 1 calc R . .
C29 C 0.9779(2) 0.1198(2) 0.76420(13) 0.0289(4) Uani 1 1 d . . .
H29 H 1.0766 0.1784 0.7790 0.035 Uiso 1 1 calc R . .
C30 C 0.6816(2) 0.1669(2) 1.01050(13) 0.0284(4) Uani 1 1 d . . .
H30A H 0.6318 0.1173 0.9478 0.034 Uiso 1 1 calc R . .
H30B H 0.6164 0.1290 1.0426 0.034 Uiso 1 1 calc R . .
C31 C 0.8261(3) 0.1413(2) 1.05054(14) 0.0350(5) Uani 1 1 d . . .
H31A H 0.9021 0.2004 1.0317 0.042 Uiso 1 1 calc R . .
H31B H 0.8611 0.1650 1.1160 0.042 Uiso 1 1 calc R . .
C32 C 0.8009(4) -0.0107(3) 1.01928(18) 0.0501(6) Uani 1 1 d . . .
H32A H 0.7233 -0.0691 1.0362 0.075 Uiso 1 1 calc R . .
H32B H 0.8915 -0.0267 1.0470 0.075 Uiso 1 1 calc R . .
H32C H 0.7719 -0.0325 0.9548 0.075 Uiso 1 1 calc R . .
C33A C 1.2218(5) 0.3065(5) 0.5659(3) 0.0271(8) Uani 0.50 1 d P A 1
H33A H 1.3190 0.3288 0.5608 0.033 Uiso 0.50 1 calc PR A 1
H33B H 1.2263 0.2748 0.6216 0.033 Uiso 0.50 1 calc PR A 1
C34A C 1.1035(5) 0.1953(4) 0.4856(3) 0.0317(9) Uani 0.50 1 d P A 1
H34A H 1.0992 0.2285 0.4304 0.038 Uiso 0.50 1 calc PR A 1
H34B H 1.0067 0.1748 0.4910 0.038 Uiso 0.50 1 calc PR A 1
C35A C 1.1402(7) 0.0636(5) 0.4819(3) 0.0469(13) Uani 0.50 1 d P A 1
H35A H 1.2319 0.0824 0.4713 0.070 Uiso 0.50 1 calc PR A 1
H35B H 1.0611 -0.0090 0.4337 0.070 Uiso 0.50 1 calc PR A 1
H35C H 1.1507 0.0346 0.5382 0.070 Uiso 0.50 1 calc PR A 1
C33B C 1.1369(5) 0.3005(4) 0.5163(3) 0.0256(8) Uani 0.50 1 d P A 2
H33C H 1.1294 0.2986 0.4541 0.031 Uiso 0.50 1 calc PR A 2
H33D H 1.0440 0.2371 0.5175 0.031 Uiso 0.50 1 calc PR A 2
C34B C 1.2689(6) 0.2652(5) 0.5699(3) 0.0334(10) Uani 0.50 1 d P A 2
H34C H 1.2657 0.2559 0.6291 0.040 Uiso 0.50 1 calc PR A 2
H34D H 1.3609 0.3407 0.5781 0.040 Uiso 0.50 1 calc PR A 2
C35B C 1.2678(6) 0.1301(5) 0.5221(3) 0.0387(10) Uani 0.50 1 d P A 2
H35D H 1.1738 0.0566 0.5099 0.058 Uiso 0.50 1 calc PR A 2
H35E H 1.3470 0.1061 0.5600 0.058 Uiso 0.50 1 calc PR A 2
H35F H 1.2819 0.1423 0.4662 0.058 Uiso 0.50 1 calc PR A 2
I1 I 1.346041(14) 0.023006(13) 0.768542(9) 0.03198(6) Uani 1 1 d . . .
N1 N 0.7564(2) -0.25973(18) 0.71444(12) 0.0336(4) Uani 1 1 d . . .
O1 O 0.8581(2) -0.30461(18) 0.73725(14) 0.0526(5) Uani 1 1 d . . .
O2 O 0.62437(19) -0.33561(17) 0.67871(12) 0.0459(4) Uani 1 1 d . . .

#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 0.7610(2) 0.3868(2) 0.95939(13) 0.0263(4) Uani 1 1 d . . .
#S2 S 0.77331(6) 0.55916(5) 0.97922(3) 0.02944(11) Uani 1 1 d . . .
#C3 C 0.6931(2) 0.5305(2) 1.06104(13) 0.0277(4) Uani 1 1 d . . .
#C4 C 0.6562(2) 0.6228(2) 1.10952(14) 0.0318(4) Uani 1 1 d . . .
#H4 H 0.6730 0.7131 1.1003 0.038 Uiso 1 1 calc R . .
#C5 C 0.5939(2) 0.5773(2) 1.17176(14) 0.0353(5) Uani 1 1 d . . .
#H5 H 0.5681 0.6376 1.2049 0.042 Uiso 1 1 calc R . .
#C6 C 0.5692(2) 0.4420(2) 1.18557(14) 0.0348(5) Uani 1 1 d . . .
#H6 H 0.5283 0.4141 1.2285 0.042 Uiso 1 1 calc R . .
#C7 C 0.6041(2) 0.3479(2) 1.13678(13) 0.0307(4) Uani 1 1 d . . .
#H7 H 0.5871 0.2577 1.1462 0.037 Uiso 1 1 calc R . .
#C8 C 0.6655(2) 0.3933(2) 1.07307(12) 0.0261(4) Uani 1 1 d . . .
#N9 N 0.70449(19) 0.31574(16) 1.01509(10) 0.0258(3) Uani 1 1 d . . .
#C10 C 0.8016(2) 0.3265(2) 0.89444(13) 0.0284(4) Uani 1 1 d . . .
#H10 H 0.7840 0.2316 0.8882 0.034 Uiso 1 1 calc R . .
#C11 C 0.8655(2) 0.3944(2) 0.83857(13) 0.0280(4) Uani 1 1 d . . .
#H11 H 0.8822 0.4890 0.8439 0.034 Uiso 1 1 calc R . .
#C12 C 0.9072(2) 0.3317(2) 0.77429(13) 0.0264(4) Uani 1 1 d . . .
#C13 C 0.9860(2) 0.4170(2) 0.72948(13) 0.0273(4) Uani 1 1 d . . .
#H13 H 1.0051 0.5118 0.7446 0.033 Uiso 1 1 calc R . .
#C14 C 1.0386(2) 0.3768(2) 0.66558(14) 0.0292(4) Uani 1 1 d . . .
#H14 H 1.0225 0.2829 0.6489 0.035 Uiso 1 1 calc R . .
#C15 C 1.1153(2) 0.4724(2) 0.62505(13) 0.0283(4) Uani 1 1 d . A .
#S16 S 1.14976(6) 0.64967(5) 0.64818(3) 0.02723(11) Uani 1 1 d . . .
#C17 C 1.2389(2) 0.6774(2) 0.57038(12) 0.0257(4) Uani 1 1 d . . .
#C18 C 1.2989(2) 0.8014(2) 0.54556(14) 0.0315(4) Uani 1 1 d . . .
#H18 H 1.2981 0.8848 0.5725 0.038 Uiso 1 1 calc R . .
#C19 C 1.3597(3) 0.7973(2) 0.47963(14) 0.0364(5) Uani 1 1 d . . .
#H19 H 1.3989 0.8788 0.4611 0.044 Uiso 1 1 calc R . .
#C20 C 1.3635(3) 0.6739(3) 0.44067(15) 0.0419(6) Uani 1 1 d . . .
#H20 H 1.4050 0.6738 0.3964 0.050 Uiso 1 1 calc R . .
#C21 C 1.3066(3) 0.5507(3) 0.46639(17) 0.0471(6) Uani 1 1 d . . .
#H21 H 1.3108 0.4682 0.4408 0.057 Uiso 1 1 calc R . .
#C22 C 1.2429(3) 0.5536(2) 0.53155(15) 0.0345(5) Uani 1 1 d . A .
#N23 N 1.1747(3) 0.44072(18) 0.56486(15) 0.0487(6) Uani 1 1 d . . .
#C24 C 0.8686(2) 0.1779(2) 0.75586(12) 0.0253(4) Uani 1 1 d . . .
#C25 C 0.7204(2) 0.0872(2) 0.73251(13) 0.0267(4) Uani 1 1 d . . .
#H25 H 0.6462 0.1242 0.7263 0.032 Uiso 1 1 calc R . .
#C26 C 0.6820(2) -0.0556(2) 0.71847(13) 0.0274(4) Uani 1 1 d . . .
#H26 H 0.5834 -0.1148 0.7027 0.033 Uiso 1 1 calc R . .
#C27 C 0.7949(2) -0.1085(2) 0.72854(12) 0.0268(4) Uani 1 1 d . . .
#C28 C 0.9426(2) -0.0232(2) 0.75083(13) 0.0284(4) Uani 1 1 d . . .
#H28 H 1.0161 -0.0609 0.7567 0.034 Uiso 1 1 calc R . .
#C29 C 0.9779(2) 0.1198(2) 0.76420(13) 0.0289(4) Uani 1 1 d . . .
#H29 H 1.0766 0.1784 0.7790 0.035 Uiso 1 1 calc R . .
#C30 C 0.6816(2) 0.1669(2) 1.01050(13) 0.0284(4) Uani 1 1 d . . .
#H30A H 0.6318 0.1173 0.9478 0.034 Uiso 1 1 calc R . .
#H30B H 0.6164 0.1290 1.0426 0.034 Uiso 1 1 calc R . .
#C31 C 0.8261(3) 0.1413(2) 1.05054(14) 0.0350(5) Uani 1 1 d . . .
#H31A H 0.9021 0.2004 1.0317 0.042 Uiso 1 1 calc R . .
#H31B H 0.8611 0.1650 1.1160 0.042 Uiso 1 1 calc R . .
#C32 C 0.8009(4) -0.0107(3) 1.01928(18) 0.0501(6) Uani 1 1 d . . .
#H32A H 0.7233 -0.0691 1.0362 0.075 Uiso 1 1 calc R . .
#H32B H 0.8915 -0.0267 1.0470 0.075 Uiso 1 1 calc R . .
#H32C H 0.7719 -0.0325 0.9548 0.075 Uiso 1 1 calc R . .
#C33A C 1.2218(5) 0.3065(5) 0.5659(3) 0.0271(8) Uani 0.50 1 d P A 1
#H33A H 1.3190 0.3288 0.5608 0.033 Uiso 0.50 1 calc PR A 1
#H33B H 1.2263 0.2748 0.6216 0.033 Uiso 0.50 1 calc PR A 1
#C34A C 1.1035(5) 0.1953(4) 0.4856(3) 0.0317(9) Uani 0.50 1 d P A 1
#H34A H 1.0992 0.2285 0.4304 0.038 Uiso 0.50 1 calc PR A 1
#H34B H 1.0067 0.1748 0.4910 0.038 Uiso 0.50 1 calc PR A 1
#C35A C 1.1402(7) 0.0636(5) 0.4819(3) 0.0469(13) Uani 0.50 1 d P A 1
#H35A H 1.2319 0.0824 0.4713 0.070 Uiso 0.50 1 calc PR A 1
#H35B H 1.0611 -0.0090 0.4337 0.070 Uiso 0.50 1 calc PR A 1
#H35C H 1.1507 0.0346 0.5382 0.070 Uiso 0.50 1 calc PR A 1
#C33B C 1.1369(5) 0.3005(4) 0.5163(3) 0.0256(8) Uani 0.50 1 d P A 2
#H33C H 1.1294 0.2986 0.4541 0.031 Uiso 0.50 1 calc PR A 2
#H33D H 1.0440 0.2371 0.5175 0.031 Uiso 0.50 1 calc PR A 2
#C34B C 1.2689(6) 0.2652(5) 0.5699(3) 0.0334(10) Uani 0.50 1 d P A 2
#H34C H 1.2657 0.2559 0.6291 0.040 Uiso 0.50 1 calc PR A 2
#H34D H 1.3609 0.3407 0.5781 0.040 Uiso 0.50 1 calc PR A 2
#C35B C 1.2678(6) 0.1301(5) 0.5221(3) 0.0387(10) Uani 0.50 1 d P A 2
#H35D H 1.1738 0.0566 0.5099 0.058 Uiso 0.50 1 calc PR A 2
#H35E H 1.3470 0.1061 0.5600 0.058 Uiso 0.50 1 calc PR A 2
#H35F H 1.2819 0.1423 0.4662 0.058 Uiso 0.50 1 calc PR A 2
#I1 I 1.346041(14) 0.023006(13) 0.768542(9) 0.03198(6) Uani 1 1 d . . .
#N1 N 0.7564(2) -0.25973(18) 0.71444(12) 0.0336(4) Uani 1 1 d . . .
#O1 O 0.8581(2) -0.30461(18) 0.73725(14) 0.0526(5) Uani 1 1 d . . .
#O2 O 0.62437(19) -0.33561(17) 0.67871(12) 0.0459(4) 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 0.0399(3) 0.0472(4) 0.0307(3) 0.0000(3) 0.0049(2) -0.0012(3)
S1 0.1094(13) 0.0882(12) 0.0444(8) 0.0275(8) -0.0075(8) -0.0353(10)
S2 0.0711(9) 0.0735(9) 0.0366(7) 0.0088(6) -0.0050(6) -0.0314(7)
S3 0.0669(8) 0.0609(8) 0.0336(7) -0.0102(6) -0.0091(6) 0.0216(7)
S4 0.0892(11) 0.0825(11) 0.0400(8) -0.0268(7) -0.0084(7) 0.0229(8)
O1 0.053(2) 0.067(2) 0.048(2) 0.0212(18) 0.0054(16) 0.0071(17)
O2 0.082(3) 0.063(2) 0.053(2) 0.0108(18) -0.017(2) 0.010(2)
O3 0.057(2) 0.060(2) 0.074(3) 0.0066(19) 0.0083(19) -0.0039(18)
O4 0.047(2) 0.077(2) 0.058(2) -0.021(2) 0.0151(17) -0.0078(18)
O5 0.083(3) 0.086(3) 0.067(3) -0.026(2) 0.000(2) -0.033(2)
O6 0.053(2) 0.060(2) 0.076(3) -0.0087(19) 0.0096(19) 0.0008(17)
N1 0.036(2) 0.050(2) 0.0279(19) 0.0006(16) 0.0021(15) 0.0002(17)
N2 0.038(2) 0.051(2) 0.0243(18) -0.0023(16) 0.0006(15) -0.0023(18)
N3 0.061(3) 0.043(2) 0.036(2) -0.0043(18) -0.003(2) 0.002(2)
N4 0.054(3) 0.056(3) 0.039(2) -0.002(2) 0.0089(19) -0.011(2)
C1 0.067(3) 0.071(3) 0.028(2) 0.003(2) -0.005(2) -0.001(3)
C2 0.060(3) 0.085(4) 0.032(3) 0.007(3) 0.005(2) 0.002(3)
C3 0.043(3) 0.051(3) 0.033(2) 0.008(2) 0.0055(19) 0.001(2)
C4 0.054(3) 0.053(3) 0.050(3) -0.002(2) 0.005(2) -0.007(2)
C5 0.055(3) 0.041(3) 0.042(3) -0.002(2) 0.010(2) -0.004(2)
C6 0.053(3) 0.039(2) 0.036(2) -0.003(2) 0.007(2) 0.002(2)
C7 0.053(3) 0.043(3) 0.046(3) 0.001(2) 0.002(2) 0.002(2)
C8 0.038(2) 0.052(3) 0.028(2) -0.006(2) 0.0041(18) -0.007(2)
C9 0.061(3) 0.074(4) 0.032(3) 0.000(2) -0.003(2) -0.002(3)
C10 0.067(4) 0.106(5) 0.034(3) -0.018(3) -0.004(2) 0.011(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 N2 2.057(3) 1_455 ?
Co1 N1 2.058(3) . ?
Co1 O1 2.088(3) . ?
Co1 O4 2.109(3) . ?
Co1 O6 2.254(4) . ?
Co1 O3 2.268(4) . ?
S1 C3 1.740(4) . ?
S1 C2 1.795(5) . ?
S2 C3 1.741(5) . ?
S2 C4 1.814(5) . ?
S3 C8 1.736(4) . ?
S3 C7 1.826(4) . ?
S4 C8 1.743(4) . ?
S4 C10 1.797(5) . ?
O1 N3 1.271(5) . ?
O2 N3 1.217(5) . ?
O3 N3 1.254(5) . ?
O4 N4 1.279(5) . ?
O5 N4 1.211(5) . ?
O6 N4 1.255(5) . ?
N1 C3 1.283(6) . ?
N1 C1 1.472(5) . ?
N2 C8 1.281(5) . ?
N2 C9 1.479(5) . ?
N2 Co1 2.057(3) 1_655 ?
C1 C2 1.524(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C5 1.497(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.308(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.489(6) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.492(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
N2 Co1 N1 103.28(14) 1_455 . ?
N2 Co1 O1 101.48(14) 1_455 . ?
N1 Co1 O1 96.71(13) . . ?
N2 Co1 O4 99.15(13) 1_455 . ?
N1 Co1 O4 102.18(14) . . ?
O1 Co1 O4 147.90(15) . . ?
N2 Co1 O6 156.26(13) 1_455 . ?
N1 Co1 O6 90.93(14) . . ?
O1 Co1 O6 95.52(13) . . ?
O4 Co1 O6 58.79(13) . . ?
N2 Co1 O3 90.32(14) 1_455 . ?
N1 Co1 O3 154.07(13) . . ?
O1 Co1 O3 58.55(13) . . ?
O4 Co1 O3 97.21(14) . . ?
O6 Co1 O3 84.50(13) . . ?
C3 S1 C2 91.0(2) . . ?
C3 S2 C4 105.1(2) . . ?
C8 S3 C7 105.2(2) . . ?
C8 S4 C10 90.0(2) . . ?
N3 O1 Co1 96.9(3) . . ?
N3 O3 Co1 89.0(3) . . ?
N4 O4 Co1 95.8(3) . . ?
N4 O6 Co1 89.7(3) . . ?
C3 N1 C1 112.7(4) . . ?
C3 N1 Co1 126.8(3) . . ?
C1 N1 Co1 120.5(3) . . ?
C8 N2 C9 111.7(4) . . ?
C8 N2 Co1 126.5(3) . 1_655 ?
C9 N2 Co1 121.5(3) . 1_655 ?
O2 N3 O3 123.2(4) . . ?
O2 N3 O1 121.3(4) . . ?
O3 N3 O1 115.5(4) . . ?
O5 N4 O6 123.6(4) . . ?
O5 N4 O4 120.8(4) . . ?
O6 N4 O4 115.7(4) . . ?
N1 C1 C2 110.9(4) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 S1 107.2(3) . . ?
C1 C2 H2A 110.3 . . ?
S1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
S1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
N1 C3 S1 118.1(3) . . ?
N1 C3 S2 120.5(3) . . ?
S1 C3 S2 121.4(3) . . ?
C5 C4 S2 115.1(3) . . ?
C5 C4 H4A 108.5 . . ?
S2 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
S2 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 C4 123.2(4) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C7 123.6(4) . . ?
C5 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C6 C7 S3 114.3(3) . . ?
C6 C7 H7A 108.7 . . ?
S3 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
S3 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N2 C8 S3 120.2(3) . . ?
N2 C8 S4 118.6(3) . . ?
S3 C8 S4 121.3(3) . . ?
N2 C9 C10 111.2(4) . . ?
N2 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 S4 107.9(3) . . ?
C9 C10 H10A 110.1 . . ?
S4 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
S4 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Co1 O1 N3 84.0(3) 1_455 . . . ?
N1 Co1 O1 N3 -171.0(2) . . . . ?
O4 Co1 O1 N3 -45.0(4) . . . . ?
O6 Co1 O1 N3 -79.4(3) . . . . ?
O3 Co1 O1 N3 0.7(2) . . . . ?
N2 Co1 O3 N3 -104.0(3) 1_455 . . . ?
N1 Co1 O3 N3 18.4(5) . . . . ?
O1 Co1 O3 N3 -0.7(2) . . . . ?
O4 Co1 O3 N3 156.7(2) . . . . ?
O6 Co1 O3 N3 99.2(3) . . . . ?
N2 Co1 O4 N4 -169.7(3) 1_455 . . . ?
N1 Co1 O4 N4 84.4(3) . . . . ?
O1 Co1 O4 N4 -40.2(4) . . . . ?
O6 Co1 O4 N4 0.8(2) . . . . ?
O3 Co1 O4 N4 -78.2(3) . . . . ?
N2 Co1 O6 N4 22.9(5) 1_455 . . . ?
N1 Co1 O6 N4 -104.5(3) . . . . ?
O1 Co1 O6 N4 158.6(3) . . . . ?
O4 Co1 O6 N4 -0.8(2) . . . . ?
O3 Co1 O6 N4 101.0(3) . . . . ?
N2 Co1 N1 C3 47.9(4) 1_455 . . . ?
O1 Co1 N1 C3 -55.6(4) . . . . ?
O4 Co1 N1 C3 150.5(4) . . . . ?
O6 Co1 N1 C3 -151.3(4) . . . . ?
O3 Co1 N1 C3 -72.0(5) . . . . ?
N2 Co1 N1 C1 -130.6(3) 1_455 . . . ?
O1 Co1 N1 C1 125.9(3) . . . . ?
O4 Co1 N1 C1 -28.0(4) . . . . ?
O6 Co1 N1 C1 30.2(3) . . . . ?
O3 Co1 N1 C1 109.5(4) . . . . ?
Co1 O3 N3 O2 -178.7(4) . . . . ?
Co1 O3 N3 O1 1.1(4) . . . . ?
Co1 O1 N3 O2 178.6(4) . . . . ?
Co1 O1 N3 O3 -1.3(4) . . . . ?
Co1 O6 N4 O5 -179.5(4) . . . . ?
Co1 O6 N4 O4 1.3(4) . . . . ?
Co1 O4 N4 O5 179.4(4) . . . . ?
Co1 O4 N4 O6 -1.4(4) . . . . ?
C3 N1 C1 C2 -2.2(6) . . . . ?
Co1 N1 C1 C2 176.5(3) . . . . ?
N1 C1 C2 S1 4.2(5) . . . . ?
C3 S1 C2 C1 -3.9(4) . . . . ?
C1 N1 C3 S1 -1.0(5) . . . . ?
Co1 N1 C3 S1 -179.6(2) . . . . ?
C1 N1 C3 S2 -179.9(3) . . . . ?
Co1 N1 C3 S2 1.4(5) . . . . ?
C2 S1 C3 N1 3.1(4) . . . . ?
C2 S1 C3 S2 -178.0(3) . . . . ?
C4 S2 C3 N1 -171.8(4) . . . . ?
C4 S2 C3 S1 9.3(4) . . . . ?
C3 S2 C4 C5 -84.8(4) . . . . ?
S2 C4 C5 C6 -85.8(5) . . . . ?
C4 C5 C6 C7 180.0(4) . . . . ?
C5 C6 C7 S3 -100.0(5) . . . . ?
C8 S3 C7 C6 -89.7(4) . . . . ?
C9 N2 C8 S3 -178.5(3) . . . . ?
Co1 N2 C8 S3 7.7(5) 1_655 . . . ?
C9 N2 C8 S4 0.6(5) . . . . ?
Co1 N2 C8 S4 -173.2(2) 1_655 . . . ?
C7 S3 C8 N2 -169.3(4) . . . . ?
C7 S3 C8 S4 11.6(3) . . . . ?
C10 S4 C8 N2 3.6(4) . . . . ?
C10 S4 C8 S3 -177.3(3) . . . . ?
C8 N2 C9 C10 -5.7(6) . . . . ?
Co1 N2 C9 C10 168.5(3) 1_655 . . . ?
N2 C9 C10 S4 7.9(6) . . . . ?
C8 S4 C10 C9 -6.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.077