# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_smm021b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H17 Co N O9 S'
_chemical_formula_weight         350.21

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   'P 21'

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

_cell_length_a                   9.3343(4)
_cell_length_b                   6.9370(2)
_cell_length_c                   10.5740(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.156(4)
_cell_angle_gamma                90.00
_cell_volume                     684.20(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4668
_cell_measurement_theta_min      3.5016
_cell_measurement_theta_max      32.3023

_exptl_crystal_description       block
_exptl_crystal_colour            ornage
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             362
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_T_max  0.7511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4116
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2304
_reflns_number_gt                2177
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0437P)²+0.1731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.106(17)
_refine_ls_number_reflns         2304
_refine_ls_number_parameters     210
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.117
_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 0.25866(3) 0.29158(6) 0.71490(3) 0.01628(14) Uani 1 1 d . . .
S1 S -0.26886(7) 0.27246(13) 0.58054(6) 0.01605(18) Uani 1 1 d . . .
O1 O 0.4252(3) 0.1031(4) 0.7550(3) 0.0318(7) Uani 1 1 d D . .
O2 O 0.3986(3) 0.5343(4) 0.7217(3) 0.0220(6) Uani 1 1 d D . .
O3 O 0.0938(3) 0.4957(4) 0.6803(3) 0.0213(6) Uani 1 1 d D . .
O4 O 0.1129(3) 0.0621(4) 0.6885(3) 0.0210(6) Uani 1 1 d D . .
O5 O 0.2975(3) 0.2739(5) 0.5234(2) 0.0278(5) Uani 1 1 d D . .
O6 O -0.1340(2) 0.2634(4) 0.6567(2) 0.0309(6) Uani 1 1 d . . .
O7 O -0.2355(2) 0.2745(5) 0.44496(19) 0.0279(5) Uani 1 1 d . . .
O8 O -0.3553(3) 0.1001(3) 0.6061(3) 0.0222(6) Uani 1 1 d . . .
O9 O -0.3473(3) 0.4480(3) 0.6129(3) 0.0215(6) Uani 1 1 d . . .
N1 N 0.2193(2) 0.2946(6) 0.9114(2) 0.0190(5) Uani 1 1 d . . .
C1 C 0.1637(4) 0.4572(5) 0.9606(3) 0.0243(7) Uani 1 1 d . . .
H1 H 0.1446 0.5634 0.9059 0.029 Uiso 1 1 calc R . .
C2 C 0.1336(4) 0.4754(6) 1.0865(4) 0.0312(8) Uani 1 1 d . . .
H2 H 0.0940 0.5912 1.1180 0.037 Uiso 1 1 calc R . .
C3 C 0.1625(4) 0.3208(7) 1.1658(3) 0.0337(10) Uani 1 1 d . . .
H3 H 0.1421 0.3279 1.2530 0.040 Uiso 1 1 calc R . .
C4 C 0.2202(4) 0.1592(6) 1.1175(3) 0.0281(8) Uani 1 1 d . . .
H4 H 0.2413 0.0528 1.1715 0.034 Uiso 1 1 calc R . .
C5 C 0.2487(3) 0.1471(5) 0.9903(3) 0.0220(7) Uani 1 1 d . . .
C6 C 0.3121(4) -0.0320(5) 0.9339(3) 0.0264(8) Uani 1 1 d . . .
H6A H 0.2417 -0.0865 0.8713 0.032 Uiso 1 1 calc R . .
H6B H 0.3275 -0.1287 1.0020 0.032 Uiso 1 1 calc R . .
C7 C 0.4527(4) -0.0003(5) 0.8697(3) 0.0266(8) Uani 1 1 d . . .
H7A H 0.5194 0.0738 0.9261 0.032 Uiso 1 1 calc R . .
H7B H 0.4976 -0.1260 0.8513 0.032 Uiso 1 1 calc R . .
H111 H 0.498(3) 0.114(6) 0.705(3) 0.026(10) Uiso 1 1 d D . .
H103 H 0.119(4) 0.586(5) 0.627(3) 0.032(11) Uiso 1 1 d D . .
H106 H 0.149(5) -0.041(5) 0.649(4) 0.041(13) Uiso 1 1 d D . .
H105 H 0.027(4) 0.100(9) 0.660(6) 0.08(2) Uiso 1 1 d D . .
H104 H 0.012(3) 0.449(6) 0.653(5) 0.045(15) Uiso 1 1 d D . .
H108 H 0.328(5) 0.167(5) 0.489(5) 0.047(15) Uiso 1 1 d D . .
H107 H 0.326(5) 0.371(6) 0.477(4) 0.053(16) Uiso 1 1 d D . .
H101 H 0.366(4) 0.620(5) 0.672(4) 0.041(12) Uiso 1 1 d D . .
H102 H 0.485(2) 0.532(11) 0.709(6) 0.09(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 0.0176(2) 0.0148(2) 0.0166(2) 0.0008(2) 0.00301(13) 0.0007(2)
S1 0.0159(3) 0.0127(4) 0.0197(3) -0.0006(4) 0.0030(2) 0.0002(4)
O1 0.0234(14) 0.0386(16) 0.0344(18) 0.0170(14) 0.0148(12) 0.0132(12)
O2 0.0226(14) 0.0214(14) 0.0222(15) 0.0003(11) 0.0024(11) -0.0012(11)
O3 0.0244(14) 0.0172(13) 0.0224(15) 0.0056(11) 0.0020(11) 0.0021(11)
O4 0.0200(13) 0.0187(13) 0.0246(16) 0.0001(11) 0.0031(11) 0.0005(11)
O5 0.0484(13) 0.0153(12) 0.0204(11) 0.0010(14) 0.0124(9) -0.0029(14)
O6 0.0215(10) 0.0268(14) 0.0438(14) 0.0063(13) -0.0073(9) -0.0012(11)
O7 0.0406(11) 0.0200(11) 0.0237(11) -0.0025(14) 0.0116(9) -0.0038(14)
O8 0.0252(13) 0.0149(12) 0.0272(15) -0.0030(11) 0.0108(11) -0.0035(10)
O9 0.0252(14) 0.0127(12) 0.0270(16) -0.0005(11) 0.0070(11) 0.0026(10)
N1 0.0183(11) 0.0163(12) 0.0226(12) -0.0020(18) 0.0032(9) -0.0021(16)
C1 0.0290(19) 0.0199(17) 0.024(2) -0.0005(14) 0.0033(14) -0.0014(14)
C2 0.035(2) 0.032(2) 0.027(2) -0.0075(16) 0.0061(16) 0.0002(16)
C3 0.0313(16) 0.052(3) 0.0176(16) -0.0029(18) 0.0056(13) -0.0017(18)
C4 0.0268(19) 0.039(2) 0.0183(18) 0.0087(16) 0.0000(15) -0.0003(15)
C5 0.0188(16) 0.0241(16) 0.0232(18) 0.0013(14) -0.0001(14) -0.0027(13)
C6 0.0328(19) 0.0218(18) 0.0245(19) 0.0055(15) 0.0016(14) 0.0041(14)
C7 0.0267(18) 0.0252(17) 0.028(2) 0.0032(15) 0.0005(15) 0.0076(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 2.063(3) . ?
Co1 O5 2.074(2) . ?
Co1 O4 2.106(3) . ?
Co1 O3 2.113(3) . ?
Co1 N1 2.123(2) . ?
Co1 O2 2.131(3) . ?
S1 O9 1.468(3) . ?
S1 O6 1.469(2) . ?
S1 O8 1.473(3) . ?
S1 O7 1.479(2) . ?
O1 C7 1.424(4) . ?
O1 H111 0.874(19) . ?
O2 H101 0.842(18) . ?
O2 H102 0.827(18) . ?
O3 H103 0.879(19) . ?
O3 H104 0.874(19) . ?
O4 H106 0.901(19) . ?
O4 H105 0.89(2) . ?
O5 H108 0.879(19) . ?
O5 H107 0.88(2) . ?
N1 C5 1.343(5) . ?
N1 C1 1.354(5) . ?
C1 C2 1.376(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.352(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.509(5) . ?
C6 C7 1.516(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

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 O5 90.29(12) . . ?
O1 Co1 O4 91.52(12) . . ?
O5 Co1 O4 87.78(11) . . ?
O1 Co1 O3 176.89(13) . . ?
O5 Co1 O3 91.33(11) . . ?
O4 Co1 O3 91.19(9) . . ?
O1 Co1 N1 87.84(12) . . ?
O5 Co1 N1 177.17(15) . . ?
O4 Co1 N1 90.15(12) . . ?
O3 Co1 N1 90.64(11) . . ?
O1 Co1 O2 92.16(11) . . ?
O5 Co1 O2 87.16(11) . . ?
O4 Co1 O2 173.76(11) . . ?
O3 Co1 O2 85.28(11) . . ?
N1 Co1 O2 95.03(12) . . ?
O9 S1 O6 109.39(16) . . ?
O9 S1 O8 110.41(11) . . ?
O6 S1 O8 109.19(16) . . ?
O9 S1 O7 110.08(17) . . ?
O6 S1 O7 108.91(13) . . ?
O8 S1 O7 108.83(17) . . ?
C7 O1 Co1 127.2(2) . . ?
C7 O1 H111 116(2) . . ?
Co1 O1 H111 115(3) . . ?
Co1 O2 H101 109(3) . . ?
Co1 O2 H102 126(5) . . ?
H101 O2 H102 104(6) . . ?
Co1 O3 H103 112(3) . . ?
Co1 O3 H104 116(3) . . ?
H103 O3 H104 107(4) . . ?
Co1 O4 H106 114(3) . . ?
Co1 O4 H105 113(4) . . ?
H106 O4 H105 115(5) . . ?
Co1 O5 H108 122(4) . . ?
Co1 O5 H107 124(4) . . ?
H108 O5 H107 108(4) . . ?
C5 N1 C1 117.9(3) . . ?
C5 N1 Co1 124.2(3) . . ?
C1 N1 Co1 117.9(3) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.3(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 117.1(3) . . ?
C4 C5 C6 121.8(3) . . ?
C5 C6 C7 114.6(3) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O1 C7 C6 108.9(3) . . ?
O1 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
O1 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?

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
O5 Co1 O1 C7 -164.1(3) . . . . ?
O4 Co1 O1 C7 -76.3(3) . . . . ?
O3 Co1 O1 C7 74(2) . . . . ?
N1 Co1 O1 C7 13.8(3) . . . . ?
O2 Co1 O1 C7 108.8(3) . . . . ?
O1 Co1 N1 C5 -28.8(2) . . . . ?
O5 Co1 N1 C5 19.8(18) . . . . ?
O4 Co1 N1 C5 62.7(3) . . . . ?
O3 Co1 N1 C5 153.9(3) . . . . ?
O2 Co1 N1 C5 -120.7(2) . . . . ?
O1 Co1 N1 C1 149.8(3) . . . . ?
O5 Co1 N1 C1 -161.7(17) . . . . ?
O4 Co1 N1 C1 -118.7(2) . . . . ?
O3 Co1 N1 C1 -27.5(2) . . . . ?
O2 Co1 N1 C1 57.8(2) . . . . ?
C5 N1 C1 C2 -1.5(5) . . . . ?
Co1 N1 C1 C2 179.9(3) . . . . ?
N1 C1 C2 C3 0.4(5) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C1 N1 C5 C4 1.4(5) . . . . ?
Co1 N1 C5 C4 180.0(2) . . . . ?
C1 N1 C5 C6 -179.4(3) . . . . ?
Co1 N1 C5 C6 -0.8(4) . . . . ?
C3 C4 C5 N1 -0.4(5) . . . . ?
C3 C4 C5 C6 -179.6(3) . . . . ?
N1 C5 C6 C7 58.8(4) . . . . ?
C4 C5 C6 C7 -122.0(4) . . . . ?
Co1 O1 C7 C6 27.3(4) . . . . ?
C5 C6 C7 O1 -71.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 986620'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_smm022a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H22 Co N4 O10'
_chemical_formula_weight         465.29

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   7.7747(6)
_cell_length_b                   8.2003(5)
_cell_length_c                   8.8496(8)
_cell_angle_alpha                96.823(6)
_cell_angle_beta                 113.416(8)
_cell_angle_gamma                109.189(6)
_cell_volume                     468.28(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4340
_cell_measurement_theta_min      3.1261
_cell_measurement_theta_max      32.3238

_exptl_crystal_description       block
_exptl_crystal_colour            ORANGE
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             241
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_min  0.7318
_exptl_absorpt_correction_T_max  0.7778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4269
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1642
_reflns_number_gt                1485
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+0.1524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1642
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.0000 1.0000 0.01326(12) Uani 1 2 d S . .
O1 O 1.13936(19) 0.28166(16) 1.07851(16) 0.0185(3) Uani 1 1 d . . .
O2 O 1.2658(2) -0.00280(19) 0.99060(17) 0.0182(3) Uani 1 1 d . . .
O3 O 1.6122(2) 0.31661(17) 1.19078(17) 0.0243(3) Uani 1 1 d . . .
O4 O 1.6843(2) 0.31668(17) 0.97715(17) 0.0263(3) Uani 1 1 d . . .
O5 O 1.7286(2) 0.56576(16) 1.13165(18) 0.0295(3) Uani 1 1 d . . .
N1 N 1.1346(2) 0.01057(18) 1.26717(18) 0.0150(3) Uani 1 1 d . . .
N2 N 1.6748(2) 0.39936(19) 1.09956(19) 0.0174(3) Uani 1 1 d . . .
C1 C 1.1768(3) -0.1293(2) 1.3088(2) 0.0175(4) Uani 1 1 d . . .
H1 H 1.1511 -0.2245 1.2192 0.021 Uiso 1 1 calc R . .
C2 C 1.2552(3) -0.1421(2) 1.4743(2) 0.0209(4) Uani 1 1 d . . .
H2 H 1.2793 -0.2449 1.4975 0.025 Uiso 1 1 calc R . .
C3 C 1.2980(3) -0.0020(2) 1.6059(2) 0.0218(4) Uani 1 1 d . . .
H3 H 1.3514 -0.0069 1.7214 0.026 Uiso 1 1 calc R . .
C4 C 1.2617(3) 0.1453(2) 1.5664(2) 0.0199(4) Uani 1 1 d . . .
H4 H 1.2934 0.2443 1.6554 0.024 Uiso 1 1 calc R . .
C5 C 1.1789(3) 0.1483(2) 1.3967(2) 0.0161(4) Uani 1 1 d . . .
C6 C 1.1359(3) 0.3073(2) 1.3522(2) 0.0197(4) Uani 1 1 d . . .
H6A H 1.1823 0.3985 1.4601 0.024 Uiso 1 1 calc R . .
H6B H 0.9853 0.2669 1.2842 0.024 Uiso 1 1 calc R . .
C7 C 1.2387(3) 0.3960(2) 1.2515(2) 0.0216(4) Uani 1 1 d . . .
H7A H 1.2300 0.5136 1.2500 0.026 Uiso 1 1 calc R . .
H7B H 1.3859 0.4180 1.3077 0.026 Uiso 1 1 calc R . .
H103 H 1.369(4) 0.085(3) 1.051(3) 0.030(7) Uiso 1 1 d . . .
H101 H 1.185(4) 0.333(3) 1.023(3) 0.039(7) Uiso 1 1 d . . .
H102 H 1.291(4) -0.095(4) 1.004(3) 0.049(8) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01676(19) 0.01109(18) 0.01238(19) 0.00387(13) 0.00708(14) 0.00573(14)
O1 0.0258(7) 0.0131(6) 0.0155(7) 0.0041(5) 0.0111(6) 0.0049(5)
O2 0.0189(7) 0.0138(7) 0.0215(7) 0.0041(6) 0.0098(6) 0.0064(6)
O3 0.0281(7) 0.0221(7) 0.0246(7) 0.0108(6) 0.0164(6) 0.0062(6)
O4 0.0419(8) 0.0218(7) 0.0270(7) 0.0078(6) 0.0228(7) 0.0178(6)
O5 0.0467(9) 0.0115(6) 0.0329(8) 0.0038(6) 0.0260(7) 0.0065(6)
N1 0.0162(7) 0.0134(7) 0.0157(7) 0.0037(6) 0.0085(6) 0.0053(6)
N2 0.0161(7) 0.0167(8) 0.0192(8) 0.0056(6) 0.0079(6) 0.0069(6)
C1 0.0202(9) 0.0150(8) 0.0183(9) 0.0045(7) 0.0099(8) 0.0074(7)
C2 0.0222(9) 0.0225(9) 0.0216(10) 0.0115(8) 0.0107(8) 0.0111(8)
C3 0.0209(9) 0.0287(10) 0.0153(9) 0.0094(8) 0.0078(8) 0.0092(8)
C4 0.0199(9) 0.0217(9) 0.0161(9) 0.0027(8) 0.0094(8) 0.0058(8)
C5 0.0143(8) 0.0161(8) 0.0177(9) 0.0040(7) 0.0090(7) 0.0045(7)
C6 0.0273(10) 0.0165(9) 0.0170(9) 0.0025(7) 0.0111(8) 0.0109(8)
C7 0.0297(10) 0.0125(8) 0.0180(10) 0.0019(7) 0.0095(8) 0.0060(8)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0897(12) 2_757 ?
Co1 O1 2.0897(12) . ?
Co1 O2 2.1081(12) 2_757 ?
Co1 O2 2.1081(12) . ?
Co1 N1 2.1489(14) . ?
Co1 N1 2.1489(14) 2_757 ?
O1 C7 1.436(2) . ?
O1 H101 0.80(2) . ?
O2 H103 0.80(3) . ?
O2 H102 0.86(3) . ?
O3 N2 1.2546(19) . ?
O4 N2 1.2493(19) . ?
O5 N2 1.2474(19) . ?
N1 C1 1.346(2) . ?
N1 C5 1.353(2) . ?
C1 C2 1.377(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.507(2) . ?
C6 C7 1.517(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

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 O1 180.0 2_757 . ?
O1 Co1 O2 89.25(5) 2_757 2_757 ?
O1 Co1 O2 90.75(5) . 2_757 ?
O1 Co1 O2 90.75(5) 2_757 . ?
O1 Co1 O2 89.25(5) . . ?
O2 Co1 O2 180.000(1) 2_757 . ?
O1 Co1 N1 92.41(5) 2_757 . ?
O1 Co1 N1 87.59(5) . . ?
O2 Co1 N1 90.17(5) 2_757 . ?
O2 Co1 N1 89.83(5) . . ?
O1 Co1 N1 87.59(5) 2_757 2_757 ?
O1 Co1 N1 92.41(5) . 2_757 ?
O2 Co1 N1 89.83(5) 2_757 2_757 ?
O2 Co1 N1 90.17(5) . 2_757 ?
N1 Co1 N1 180.000(1) . 2_757 ?
C7 O1 Co1 126.27(11) . . ?
C7 O1 H101 109.7(18) . . ?
Co1 O1 H101 119.2(17) . . ?
Co1 O2 H103 114.7(16) . . ?
Co1 O2 H102 117.6(18) . . ?
H103 O2 H102 108(2) . . ?
C1 N1 C5 117.65(15) . . ?
C1 N1 Co1 117.99(11) . . ?
C5 N1 Co1 124.36(11) . . ?
O5 N2 O4 119.68(14) . . ?
O5 N2 O3 119.72(14) . . ?
O4 N2 O3 120.60(14) . . ?
N1 C1 C2 123.57(16) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.51(17) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 118.77(17) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.85(17) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.59(16) . . ?
N1 C5 C6 118.21(15) . . ?
C4 C5 C6 120.19(16) . . ?
C5 C6 C7 114.48(14) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O1 C7 C6 109.93(14) . . ?
O1 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
O1 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 O1 C7 172(100) 2_757 . . . ?
O2 Co1 O1 C7 79.96(14) 2_757 . . . ?
O2 Co1 O1 C7 -100.04(14) . . . . ?
N1 Co1 O1 C7 -10.17(14) . . . . ?
N1 Co1 O1 C7 169.83(14) 2_757 . . . ?
O1 Co1 N1 C1 28.05(12) 2_757 . . . ?
O1 Co1 N1 C1 -151.95(12) . . . . ?
O2 Co1 N1 C1 117.30(12) 2_757 . . . ?
O2 Co1 N1 C1 -62.70(12) . . . . ?
N1 Co1 N1 C1 171(100) 2_757 . . . ?
O1 Co1 N1 C5 -151.58(13) 2_757 . . . ?
O1 Co1 N1 C5 28.42(13) . . . . ?
O2 Co1 N1 C5 -62.32(13) 2_757 . . . ?
O2 Co1 N1 C5 117.68(13) . . . . ?
N1 Co1 N1 C5 -9(100) 2_757 . . . ?
C5 N1 C1 C2 2.4(2) . . . . ?
Co1 N1 C1 C2 -177.27(14) . . . . ?
N1 C1 C2 C3 -1.7(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C1 N1 C5 C4 -1.1(2) . . . . ?
Co1 N1 C5 C4 178.56(12) . . . . ?
C1 N1 C5 C6 178.97(15) . . . . ?
Co1 N1 C5 C6 -1.4(2) . . . . ?
C3 C4 C5 N1 -0.9(3) . . . . ?
C3 C4 C5 C6 179.08(16) . . . . ?
N1 C5 C6 C7 -55.7(2) . . . . ?
C4 C5 C6 C7 124.35(17) . . . . ?
Co1 O1 C7 C6 -31.6(2) . . . . ?
C5 C6 C7 O1 72.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 986621'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_smm264h

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H26 Co2 N2 O14 S2'
_chemical_formula_weight         628.35

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   'P 21/n'

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

_cell_length_a                   7.1858(7)
_cell_length_b                   23.0471(15)
_cell_length_c                   7.5389(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.044(13)
_cell_angle_gamma                90.00
_cell_volume                     1112.01(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4411
_cell_measurement_theta_min      3.5110
_cell_measurement_theta_max      31.6890

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_T_max  0.7204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7742
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1956
_reflns_number_gt                1829
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0249P)²+16.2629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1956
_refine_ls_number_parameters     174
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.1723
_refine_ls_wR_factor_gt          0.1707
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_restrained_S_all      1.255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.68935(16) 0.07500(4) 0.88293(15) 0.0133(3) Uani 1 1 d . . .
S1 S 0.4981(3) -0.05580(7) 0.7861(3) 0.0122(4) Uani 1 1 d . . .
O1 O 0.8698(9) 0.0761(2) 0.7265(8) 0.0190(12) Uani 1 1 d D . .
O2 O 0.4055(9) 0.0853(2) 0.6220(8) 0.0180(12) Uani 1 1 d D . .
O3 O 0.6701(8) -0.0145(2) 0.8176(8) 0.0153(11) Uani 1 1 d . . .
O4 O 0.9554(9) 0.0617(3) 1.1580(8) 0.0224(12) Uani 1 1 d D . .
O5 O 0.2955(8) -0.0290(2) 0.6493(8) 0.0167(11) Uani 1 1 d . . .
O6 O 0.5037(8) -0.0682(2) 0.9798(8) 0.0167(11) Uani 1 1 d . . .
O7 O 0.5329(9) -0.1094(2) 0.7004(8) 0.0216(13) Uani 1 1 d . . .
N1 N 0.7093(10) 0.1672(3) 0.9053(9) 0.0160(13) Uani 1 1 d . . .
C1 C 0.5500(13) 0.1945(4) 0.9196(13) 0.0237(18) Uani 1 1 d . . .
H1 H 0.4512 0.1717 0.9398 0.028 Uiso 1 1 calc R . .
C2 C 0.5249(15) 0.2534(4) 0.9062(14) 0.030(2) Uani 1 1 d . . .
H2 H 0.4116 0.2709 0.9185 0.036 Uiso 1 1 calc R . .
C3 C 0.6663(15) 0.2872(4) 0.8746(14) 0.029(2) Uani 1 1 d . . .
H3 H 0.6510 0.3282 0.8628 0.035 Uiso 1 1 calc R . .
C4 C 0.8293(14) 0.2601(4) 0.8607(13) 0.0262(19) Uani 1 1 d . . .
H4 H 0.9292 0.2823 0.8404 0.031 Uiso 1 1 calc R . .
C5 C 0.8482(13) 0.2000(3) 0.8765(13) 0.0211(17) Uani 1 1 d . . .
C6 C 1.0260(13) 0.1693(4) 0.8633(14) 0.0260(19) Uani 1 1 d . . .
H6A H 1.1067 0.1479 0.9893 0.031 Uiso 1 1 calc R . .
H6B H 1.1200 0.1988 0.8518 0.031 Uiso 1 1 calc R . .
C7 C 0.9640(14) 0.1270(3) 0.6919(13) 0.0236(18) Uani 1 1 d . . .
H7A H 0.8639 0.1459 0.5668 0.028 Uiso 1 1 calc R . .
H7B H 1.0891 0.1158 0.6770 0.028 Uiso 1 1 calc R . .
H111 H 0.905(12) 0.044(3) 1.232(11) 0.02(2) Uiso 1 1 d D . .
H333 H 0.343(14) 0.050(2) 0.591(14) 0.03(3) Uiso 1 1 d D . .
H222 H 1.094(6) 0.055(7) 1.22(2) 0.11(6) Uiso 1 1 d D . .
H444 H 0.42(2) 0.093(6) 0.513(12) 0.08(5) Uiso 1 1 d D . .
H101 H 0.824(18) 0.055(5) 0.615(10) 0.06(4) 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 0.0168(6) 0.0120(5) 0.0152(5) 0.0001(4) 0.0109(4) -0.0003(4)
S1 0.0149(10) 0.0134(9) 0.0119(9) -0.0001(7) 0.0092(8) -0.0007(7)
O1 0.029(3) 0.012(3) 0.024(3) 0.000(2) 0.019(3) -0.004(2)
O2 0.022(3) 0.017(3) 0.016(3) 0.002(2) 0.009(2) 0.003(2)
O3 0.014(3) 0.014(3) 0.022(3) 0.000(2) 0.012(2) 0.000(2)
O4 0.020(3) 0.030(3) 0.019(3) 0.003(2) 0.010(3) 0.002(2)
O5 0.012(3) 0.022(3) 0.013(3) 0.000(2) 0.003(2) 0.001(2)
O6 0.023(3) 0.018(3) 0.014(3) 0.004(2) 0.013(2) 0.001(2)
O7 0.036(3) 0.013(3) 0.025(3) -0.003(2) 0.022(3) 0.001(2)
N1 0.017(3) 0.017(3) 0.016(3) 0.001(3) 0.008(3) 0.000(3)
C1 0.024(5) 0.020(4) 0.033(5) -0.003(3) 0.018(4) -0.001(3)
C2 0.035(5) 0.018(4) 0.040(5) -0.008(4) 0.021(5) 0.001(4)
C3 0.035(5) 0.018(4) 0.031(5) 0.000(4) 0.013(4) 0.003(4)
C4 0.028(5) 0.019(4) 0.030(5) -0.001(3) 0.012(4) -0.011(3)
C5 0.025(5) 0.015(4) 0.026(4) -0.001(3) 0.014(4) -0.002(3)
C6 0.025(5) 0.022(4) 0.038(5) -0.002(4) 0.020(4) -0.005(3)
C7 0.028(5) 0.022(4) 0.030(5) -0.004(3) 0.022(4) -0.010(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 O6 2.080(5) 3_657 ?
Co1 O2 2.106(6) . ?
Co1 O4 2.108(6) . ?
Co1 O3 2.111(5) . ?
Co1 O1 2.113(5) . ?
Co1 N1 2.132(6) . ?
S1 O7 1.466(5) . ?
S1 O6 1.471(5) . ?
S1 O5 1.483(5) . ?
S1 O3 1.490(5) . ?
O1 C7 1.436(9) . ?
O1 H101 0.89(2) . ?
O2 H333 0.90(2) . ?
O2 H444 0.90(2) . ?
O4 H111 0.89(2) . ?
O4 H222 0.90(2) . ?
O6 Co1 2.080(5) 3_657 ?
N1 C5 1.346(10) . ?
N1 C1 1.352(10) . ?
C1 C2 1.368(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.503(11) . ?
C6 C7 1.515(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Co1 O2 83.8(2) 3_657 . ?
O6 Co1 O4 90.6(2) 3_657 . ?
O2 Co1 O4 174.2(2) . . ?
O6 Co1 O3 93.11(19) 3_657 . ?
O2 Co1 O3 87.7(2) . . ?
O4 Co1 O3 91.2(2) . . ?
O6 Co1 O1 175.0(2) 3_657 . ?
O2 Co1 O1 93.3(2) . . ?
O4 Co1 O1 92.2(2) . . ?
O3 Co1 O1 82.70(19) . . ?
O6 Co1 N1 94.1(2) 3_657 . ?
O2 Co1 N1 87.9(2) . . ?
O4 Co1 N1 94.0(2) . . ?
O3 Co1 N1 171.0(2) . . ?
O1 Co1 N1 89.8(2) . . ?
O7 S1 O6 109.9(3) . . ?
O7 S1 O5 110.8(3) . . ?
O6 S1 O5 110.3(3) . . ?
O7 S1 O3 108.2(3) . . ?
O6 S1 O3 108.6(3) . . ?
O5 S1 O3 109.0(3) . . ?
C7 O1 Co1 124.7(4) . . ?
C7 O1 H101 105(8) . . ?
Co1 O1 H101 118(8) . . ?
Co1 O2 H333 108(6) . . ?
Co1 O2 H444 114(9) . . ?
H333 O2 H444 101(10) . . ?
S1 O3 Co1 128.5(3) . . ?
Co1 O4 H111 104(6) . . ?
Co1 O4 H222 146(10) . . ?
H111 O4 H222 105(10) . . ?
S1 O6 Co1 141.8(3) . 3_657 ?
C5 N1 C1 118.0(7) . . ?
C5 N1 Co1 125.1(5) . . ?
C1 N1 Co1 116.1(5) . . ?
N1 C1 C2 122.9(8) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.3(8) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.3(8) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.1(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.4(7) . . ?
N1 C5 C6 117.5(7) . . ?
C4 C5 C6 121.1(7) . . ?
C5 C6 C7 115.5(7) . . ?
C5 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
O1 C7 C6 110.5(6) . . ?
O1 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?

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
O6 Co1 O1 C7 146(2) 3_657 . . . ?
O2 Co1 O1 C7 92.9(6) . . . . ?
O4 Co1 O1 C7 -88.9(6) . . . . ?
O3 Co1 O1 C7 -179.8(6) . . . . ?
N1 Co1 O1 C7 5.1(6) . . . . ?
O7 S1 O3 Co1 167.1(4) . . . . ?
O6 S1 O3 Co1 -73.6(4) . . . . ?
O5 S1 O3 Co1 46.6(5) . . . . ?
O6 Co1 O3 S1 27.2(4) 3_657 . . . ?
O2 Co1 O3 S1 -56.4(4) . . . . ?
O4 Co1 O3 S1 117.9(4) . . . . ?
O1 Co1 O3 S1 -150.0(4) . . . . ?
N1 Co1 O3 S1 -116.8(14) . . . . ?
O7 S1 O6 Co1 -107.4(5) . . . 3_657 ?
O5 S1 O6 Co1 15.1(6) . . . 3_657 ?
O3 S1 O6 Co1 134.4(5) . . . 3_657 ?
O6 Co1 N1 C5 166.3(6) 3_657 . . . ?
O2 Co1 N1 C5 -110.1(7) . . . . ?
O4 Co1 N1 C5 75.3(7) . . . . ?
O3 Co1 N1 C5 -49.8(18) . . . . ?
O1 Co1 N1 C5 -16.9(7) . . . . ?
O6 Co1 N1 C1 -24.2(6) 3_657 . . . ?
O2 Co1 N1 C1 59.4(6) . . . . ?
O4 Co1 N1 C1 -115.2(6) . . . . ?
O3 Co1 N1 C1 119.7(14) . . . . ?
O1 Co1 N1 C1 152.6(6) . . . . ?
C5 N1 C1 C2 -0.1(12) . . . . ?
Co1 N1 C1 C2 -170.3(7) . . . . ?
N1 C1 C2 C3 0.7(14) . . . . ?
C1 C2 C3 C4 -0.9(14) . . . . ?
C2 C3 C4 C5 0.6(14) . . . . ?
C1 N1 C5 C4 -0.3(12) . . . . ?
Co1 N1 C5 C4 169.0(6) . . . . ?
C1 N1 C5 C6 179.3(7) . . . . ?
Co1 N1 C5 C6 -11.4(11) . . . . ?
C3 C4 C5 N1 0.0(13) . . . . ?
C3 C4 C5 C6 -179.5(8) . . . . ?
N1 C5 C6 C7 62.2(10) . . . . ?
C4 C5 C6 C7 -118.3(9) . . . . ?
Co1 O1 C7 C6 32.1(9) . . . . ?
C5 C6 C7 O1 -71.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.159
_database_code_depnum_ccdc_archive 'CCDC 986622'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_smm130d

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 Co N4 O8'
_chemical_formula_weight         429.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3650 3.6140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c n'

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

_cell_length_a                   12.6998(12)
_cell_length_b                   8.8157(9)
_cell_length_c                   33.412(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3740.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    424
_cell_measurement_theta_min      5.0381
_cell_measurement_theta_max      70.1244

_exptl_crystal_description       block
_exptl_crystal_colour            ORANGE
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    7.655
_exptl_absorpt_correction_T_min  0.2408
_exptl_absorpt_correction_T_max  0.3395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19829
_diffrn_reflns_av_R_equivalents  0.2515
_diffrn_reflns_av_unetI/netI     0.1476
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         4.37
_diffrn_reflns_theta_max         61.13
_reflns_number_total             2868
_reflns_number_gt                1184
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0338P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2868
_refine_ls_number_parameters     253
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_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 0.0100(6) 0.5457(10) 0.1475(2) 0.073(3) Uani 1 1 d . . .
H1 H -0.0290 0.5615 0.1236 0.088 Uiso 1 1 calc R . .
C2 C 0.0264(7) 0.6683(10) 0.1718(3) 0.087(3) Uani 1 1 d . . .
H2 H 0.0007 0.7660 0.1649 0.105 Uiso 1 1 calc R . .
C3 C 0.0814(7) 0.6446(12) 0.2065(3) 0.089(3) Uani 1 1 d . . .
H3 H 0.0945 0.7266 0.2242 0.107 Uiso 1 1 calc R . .
C4 C 0.1170(6) 0.5045(11) 0.2154(2) 0.074(3) Uani 1 1 d . . .
H4 H 0.1543 0.4872 0.2396 0.088 Uiso 1 1 calc R . .
C5 C 0.0989(6) 0.3862(11) 0.1891(2) 0.059(2) Uani 1 1 d . . .
C6 C 0.1382(6) 0.2289(10) 0.1975(2) 0.080(3) Uani 1 1 d . . .
H6A H 0.1771 0.2296 0.2232 0.096 Uiso 1 1 calc R . .
H6B H 0.1883 0.1994 0.1762 0.096 Uiso 1 1 calc R . .
C7 C 0.0523(7) 0.1115(9) 0.1998(2) 0.086(3) Uani 1 1 d . . .
H7A H 0.0797 0.0177 0.2124 0.103 Uiso 1 1 calc R . .
H7B H -0.0066 0.1498 0.2163 0.103 Uiso 1 1 calc R . .
C8 C 0.0568(6) -0.0676(10) 0.0766(2) 0.062(2) Uani 1 1 d . . .
H8 H 0.1158 -0.0590 0.0939 0.074 Uiso 1 1 calc R . .
C9 C 0.0474(6) -0.1987(9) 0.0539(2) 0.068(3) Uani 1 1 d . . .
H9 H 0.0973 -0.2785 0.0558 0.081 Uiso 1 1 calc R . .
C10 C -0.0377(7) -0.2078(9) 0.0285(2) 0.062(2) Uani 1 1 d . . .
H10 H -0.0472 -0.2950 0.0122 0.075 Uiso 1 1 calc R . .
C11 C -0.1091(6) -0.0898(10) 0.0267(2) 0.060(2) Uani 1 1 d . . .
H11 H -0.1672 -0.0947 0.0088 0.072 Uiso 1 1 calc R . .
C12 C -0.0958(6) 0.0349(10) 0.0509(2) 0.051(2) Uani 1 1 d . . .
C13 C -0.1730(5) 0.1639(9) 0.05090(19) 0.063(2) Uani 1 1 d . . .
H13A H -0.2307 0.1399 0.0320 0.075 Uiso 1 1 calc R . .
H13B H -0.1370 0.2561 0.0410 0.075 Uiso 1 1 calc R . .
C14 C -0.2202(5) 0.1978(8) 0.09174(19) 0.067(3) Uani 1 1 d . . .
H14A H -0.2833 0.2628 0.0887 0.080 Uiso 1 1 calc R . .
H14B H -0.2420 0.1021 0.1049 0.080 Uiso 1 1 calc R . .
N3 N 0.1430(7) 0.3504(9) 0.0657(2) 0.079(3) Uani 1 1 d . . .
N4 N -0.2046(6) -0.1112(8) 0.1907(2) 0.072(2) Uani 1 1 d . . .
O5 O 0.2014(5) 0.4083(8) 0.04093(16) 0.117(3) Uani 1 1 d . . .
O6 O -0.1662(4) -0.0758(6) 0.15768(15) 0.082(2) Uani 1 1 d . . .
O7 O -0.1572(4) -0.0824(7) 0.22200(15) 0.094(2) Uani 1 1 d . . .
O8 O -0.2922(5) -0.1766(8) 0.19172(16) 0.112(3) Uani 1 1 d . . .
N1 N 0.0450(5) 0.4035(7) 0.15498(16) 0.0526(18) Uani 1 1 d . . .
N2 N -0.0115(5) 0.0469(7) 0.07567(15) 0.0488(16) Uani 1 1 d . . .
O1 O 0.0165(4) 0.0798(6) 0.16032(14) 0.0611(15) Uani 1 1 d D . .
O2 O -0.1432(4) 0.2737(6) 0.11584(16) 0.0604(16) Uani 1 1 d . . .
O3 O 0.0441(4) 0.3752(6) 0.06420(13) 0.0661(17) Uani 1 1 d . . .
O4 O 0.1757(4) 0.2612(7) 0.09233(16) 0.0749(18) Uani 1 1 d . . .
Co1 Co 0.01306(7) 0.23132(12) 0.11439(3) 0.0508(4) Uani 1 1 d . . .
H101 H -0.044(3) 0.031(6) 0.1605(16) 0.03(2) Uiso 1 1 d D . .
H102 H -0.173(6) 0.311(9) 0.137(2) 0.11(4) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.084(7) 0.064(6) 0.072(6) -0.011(5) -0.004(5) 0.006(6)
C2 0.104(8) 0.062(7) 0.096(8) -0.025(6) -0.011(6) -0.001(6)
C3 0.109(9) 0.069(8) 0.090(8) -0.040(7) 0.010(6) -0.013(7)
C4 0.085(7) 0.073(8) 0.063(6) -0.010(6) -0.011(5) -0.019(6)
C5 0.061(6) 0.066(7) 0.051(5) -0.007(6) -0.001(5) -0.008(5)
C6 0.083(7) 0.085(8) 0.070(6) 0.003(6) -0.034(5) -0.011(6)
C7 0.124(8) 0.082(7) 0.053(6) 0.021(5) -0.034(5) -0.020(6)
C8 0.064(6) 0.071(7) 0.051(5) -0.015(5) 0.001(4) 0.013(5)
C9 0.074(6) 0.067(7) 0.062(6) -0.007(5) 0.015(5) 0.009(5)
C10 0.076(7) 0.062(7) 0.050(5) -0.006(5) 0.016(4) -0.020(5)
C11 0.062(6) 0.073(7) 0.046(5) -0.001(5) -0.002(4) -0.015(5)
C12 0.055(6) 0.063(6) 0.035(5) 0.003(5) -0.001(4) -0.009(5)
C13 0.057(5) 0.089(7) 0.043(5) 0.002(5) -0.013(4) 0.010(5)
C14 0.057(5) 0.101(8) 0.041(5) -0.005(5) -0.002(4) 0.002(5)
N3 0.097(7) 0.085(7) 0.054(5) -0.014(5) 0.015(5) -0.021(6)
N4 0.087(6) 0.078(6) 0.051(5) -0.003(5) -0.010(5) 0.003(5)
O5 0.103(5) 0.176(7) 0.071(4) 0.008(4) 0.020(4) -0.046(5)
O6 0.088(5) 0.109(5) 0.047(3) 0.013(4) -0.007(3) -0.017(4)
O7 0.104(5) 0.125(6) 0.055(4) -0.002(4) -0.019(3) -0.022(4)
O8 0.089(5) 0.173(8) 0.074(4) -0.010(4) 0.001(4) -0.049(5)
N1 0.065(5) 0.046(5) 0.046(4) -0.008(4) -0.003(3) -0.001(4)
N2 0.045(4) 0.056(5) 0.045(4) -0.004(3) 0.004(3) 0.010(4)
O1 0.074(5) 0.067(4) 0.042(3) 0.005(3) -0.014(3) -0.017(4)
O2 0.044(3) 0.085(4) 0.052(3) -0.017(4) -0.002(3) 0.006(3)
O3 0.059(4) 0.086(4) 0.053(3) 0.003(3) 0.002(3) -0.008(3)
O4 0.058(4) 0.088(5) 0.078(4) -0.003(4) -0.004(3) 0.005(4)
Co1 0.0518(7) 0.0597(9) 0.0409(6) -0.0021(7) -0.0022(6) 0.0035(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.353(8) . ?
C1 C2 1.367(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.348(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(9) . ?
C4 H4 0.9500 . ?
C5 N1 1.339(8) . ?
C5 C6 1.500(9) . ?
C6 C7 1.505(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O1 1.424(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.331(7) . ?
C8 C9 1.387(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(8) . ?
C11 H11 0.9500 . ?
C12 N2 1.357(7) . ?
C12 C13 1.501(8) . ?
C13 C14 1.520(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O2 1.433(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N3 O5 1.222(7) . ?
N3 O4 1.259(8) . ?
N3 O3 1.276(8) . ?
N4 O7 1.232(7) . ?
N4 O6 1.247(7) . ?
N4 O8 1.253(7) . ?
N1 Co1 2.076(6) . ?
N2 Co1 2.101(5) . ?
O1 Co1 2.035(5) . ?
O1 H101 0.88(2) . ?
O2 Co1 2.021(5) . ?
O2 H102 0.87(7) . ?
O3 Co1 2.139(5) . ?
O4 Co1 2.208(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.9(8) . . ?
N1 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C1 C2 C3 117.3(9) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 119.9(9) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.7(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.7(8) . . ?
N1 C5 C6 115.8(8) . . ?
C4 C5 C6 121.6(8) . . ?
C5 C6 C7 113.9(7) . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O1 C7 C6 108.6(6) . . ?
O1 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
O1 C7 H7B 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
N2 C8 C9 124.3(7) . . ?
N2 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
C10 C9 C8 117.0(8) . . ?
C10 C9 H9 121.5 . . ?
C8 C9 H9 121.5 . . ?
C9 C10 C11 119.9(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 119.7(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N2 C12 C11 121.2(8) . . ?
N2 C12 C13 117.1(7) . . ?
C11 C12 C13 121.6(7) . . ?
C12 C13 C14 114.0(6) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
O2 C14 C13 109.1(6) . . ?
O2 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
O2 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O5 N3 O4 122.7(9) . . ?
O5 N3 O3 120.0(9) . . ?
O4 N3 O3 117.3(8) . . ?
O7 N4 O6 120.6(8) . . ?
O7 N4 O8 120.4(8) . . ?
O6 N4 O8 119.0(7) . . ?
C5 N1 C1 115.5(7) . . ?
C5 N1 Co1 125.0(6) . . ?
C1 N1 Co1 119.5(5) . . ?
C8 N2 C12 117.9(7) . . ?
C8 N2 Co1 118.4(5) . . ?
C12 N2 Co1 123.6(5) . . ?
C7 O1 Co1 125.2(5) . . ?
C7 O1 H101 112(4) . . ?
Co1 O1 H101 108(4) . . ?
C14 O2 Co1 124.8(5) . . ?
C14 O2 H102 110(5) . . ?
Co1 O2 H102 121(5) . . ?
N3 O3 Co1 92.9(5) . . ?
N3 O4 Co1 90.2(5) . . ?
O2 Co1 O1 97.1(2) . . ?
O2 Co1 N1 92.3(2) . . ?
O1 Co1 N1 89.0(2) . . ?
O2 Co1 N2 90.7(2) . . ?
O1 Co1 N2 87.7(2) . . ?
N1 Co1 N2 175.8(3) . . ?
O2 Co1 O3 95.2(2) . . ?
O1 Co1 O3 167.5(2) . . ?
N1 Co1 O3 92.5(2) . . ?
N2 Co1 O3 90.2(2) . . ?
O2 Co1 O4 154.8(2) . . ?
O1 Co1 O4 108.1(2) . . ?
N1 Co1 O4 87.0(2) . . ?
N2 Co1 O4 91.5(2) . . ?
O3 Co1 O4 59.70(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.8(14) . . . . ?
C1 C2 C3 C4 0.1(14) . . . . ?
C2 C3 C4 C5 0.9(14) . . . . ?
C3 C4 C5 N1 -1.4(13) . . . . ?
C3 C4 C5 C6 179.2(8) . . . . ?
N1 C5 C6 C7 -59.0(10) . . . . ?
C4 C5 C6 C7 120.4(8) . . . . ?
C5 C6 C7 O1 74.8(9) . . . . ?
N2 C8 C9 C10 1.2(11) . . . . ?
C8 C9 C10 C11 -0.5(11) . . . . ?
C9 C10 C11 C12 -1.2(11) . . . . ?
C10 C11 C12 N2 2.3(11) . . . . ?
C10 C11 C12 C13 -178.3(6) . . . . ?
N2 C12 C13 C14 -57.6(9) . . . . ?
C11 C12 C13 C14 123.0(7) . . . . ?
C12 C13 C14 O2 74.9(8) . . . . ?
C4 C5 N1 C1 0.8(11) . . . . ?
C6 C5 N1 C1 -179.8(7) . . . . ?
C4 C5 N1 Co1 -179.2(6) . . . . ?
C6 C5 N1 Co1 0.2(10) . . . . ?
C2 C1 N1 C5 0.4(12) . . . . ?
C2 C1 N1 Co1 -179.6(6) . . . . ?
C9 C8 N2 C12 -0.1(11) . . . . ?
C9 C8 N2 Co1 177.2(5) . . . . ?
C11 C12 N2 C8 -1.7(10) . . . . ?
C13 C12 N2 C8 178.9(6) . . . . ?
C11 C12 N2 Co1 -178.8(5) . . . . ?
C13 C12 N2 Co1 1.8(9) . . . . ?
C6 C7 O1 Co1 -31.7(9) . . . . ?
C13 C14 O2 Co1 -35.4(8) . . . . ?
O5 N3 O3 Co1 178.5(7) . . . . ?
O4 N3 O3 Co1 0.9(7) . . . . ?
O5 N3 O4 Co1 -178.4(7) . . . . ?
O3 N3 O4 Co1 -0.9(7) . . . . ?
C14 O2 Co1 O1 -94.3(5) . . . . ?
C14 O2 Co1 N1 176.4(5) . . . . ?
C14 O2 Co1 N2 -6.5(5) . . . . ?
C14 O2 Co1 O3 83.7(5) . . . . ?
C14 O2 Co1 O4 88.4(7) . . . . ?
C7 O1 Co1 O2 -103.1(6) . . . . ?
C7 O1 Co1 N1 -10.9(6) . . . . ?
C7 O1 Co1 N2 166.5(6) . . . . ?
C7 O1 Co1 O3 86.1(11) . . . . ?
C7 O1 Co1 O4 75.7(6) . . . . ?
C5 N1 Co1 O2 125.9(6) . . . . ?
C1 N1 Co1 O2 -54.1(6) . . . . ?
C5 N1 Co1 O1 28.8(6) . . . . ?
C1 N1 Co1 O1 -151.2(6) . . . . ?
C5 N1 Co1 N2 -10(3) . . . . ?
C1 N1 Co1 N2 170(3) . . . . ?
C5 N1 Co1 O3 -138.8(6) . . . . ?
C1 N1 Co1 O3 41.2(6) . . . . ?
C5 N1 Co1 O4 -79.4(6) . . . . ?
C1 N1 Co1 O4 100.6(6) . . . . ?
C8 N2 Co1 O2 -151.7(5) . . . . ?
C12 N2 Co1 O2 25.4(5) . . . . ?
C8 N2 Co1 O1 -54.6(5) . . . . ?
C12 N2 Co1 O1 122.5(5) . . . . ?
C8 N2 Co1 N1 -16(3) . . . . ?
C12 N2 Co1 N1 161(3) . . . . ?
C8 N2 Co1 O3 113.1(5) . . . . ?
C12 N2 Co1 O3 -69.7(5) . . . . ?
C8 N2 Co1 O4 53.4(5) . . . . ?
C12 N2 Co1 O4 -129.4(5) . . . . ?
N3 O3 Co1 O2 177.2(4) . . . . ?
N3 O3 Co1 O1 -12.0(12) . . . . ?
N3 O3 Co1 N1 84.6(5) . . . . ?
N3 O3 Co1 N2 -92.1(5) . . . . ?
N3 O3 Co1 O4 -0.5(4) . . . . ?
N3 O4 Co1 O2 -4.9(8) . . . . ?
N3 O4 Co1 O1 177.9(4) . . . . ?
N3 O4 Co1 N1 -94.0(5) . . . . ?
N3 O4 Co1 N2 89.9(5) . . . . ?
N3 O4 Co1 O3 0.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        61.13
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 986623'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_smm203d8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H24 Co2 O20 S2'
_chemical_formula_weight         526.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'

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                   10.0401(8)
_cell_length_b                   7.2224(6)
_cell_length_c                   24.274(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.265(8)
_cell_angle_gamma                90.00
_cell_volume                     1741.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    379
_cell_measurement_theta_min      3.6744
_cell_measurement_theta_max      73.0820

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    18.103
_exptl_absorpt_correction_T_min  0.0740
_exptl_absorpt_correction_T_max  0.1598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3276
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.68
_diffrn_reflns_theta_max         72.26
_reflns_number_total             1687
_reflns_number_gt                1585
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0811P)²+1.7638P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1687
_refine_ls_number_parameters     159
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.067
_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
Co2 Co 0.0000 0.0000 0.0000 0.0233(2) Uani 1 2 d S . .
Co1 Co 0.5000 0.55171(11) 0.2500 0.0204(2) Uani 1 2 d S . .
S1 S 0.36900(8) 0.04784(12) 0.12436(4) 0.0234(3) Uani 1 1 d . . .
O6 O 0.2754(3) -0.1012(4) 0.13473(11) 0.0305(6) Uani 1 1 d . . .
O2 O 0.6424(3) 0.5497(4) 0.32065(13) 0.0361(7) Uani 1 1 d D . .
O4 O 0.2985(3) 0.2270(4) 0.11937(12) 0.0351(7) Uani 1 1 d . . .
O8 O 0.0933(3) -0.2236(4) 0.04511(11) 0.0340(7) Uani 1 1 d D . .
O10 O 0.0352(3) 0.1712(5) 0.06803(15) 0.0480(9) Uani 1 1 d D . .
O3 O 0.6169(3) 0.3446(4) 0.21864(12) 0.0297(6) Uani 1 1 d D . .
O7 O 0.4161(3) 0.0094(4) 0.07049(14) 0.0410(8) Uani 1 1 d . . .
O5 O 0.4813(4) 0.0541(4) 0.16947(15) 0.0482(9) Uani 1 1 d . . .
O1 O 0.6140(3) 0.7539(4) 0.21802(13) 0.0336(6) Uani 1 1 d D . .
O9 O 0.1912(3) 0.0526(5) -0.02201(15) 0.0451(9) Uani 1 1 d D . .
H111 H 0.576(5) 0.855(5) 0.2008(19) 0.044(14) Uiso 1 1 d D . .
H333 H 0.659(6) 0.661(4) 0.336(2) 0.056(17) Uiso 1 1 d D . .
H113 H 0.112(4) 0.188(10) 0.091(2) 0.069(19) Uiso 1 1 d D . .
H777 H 0.154(4) -0.199(7) 0.0741(15) 0.042(14) Uiso 1 1 d D . .
H555 H 0.560(5) 0.255(7) 0.205(3) 0.07(2) Uiso 1 1 d D . .
H888 H 0.033(4) -0.306(6) 0.054(2) 0.052(15) Uiso 1 1 d D . .
H222 H 0.704(2) 0.769(10) 0.225(2) 0.072(19) Uiso 1 1 d D . .
H112 H -0.005(6) 0.281(5) 0.063(2) 0.066(19) Uiso 1 1 d D . .
H444 H 0.677(6) 0.457(6) 0.342(2) 0.055(17) Uiso 1 1 d D . .
H666 H 0.673(6) 0.383(11) 0.195(2) 0.09(2) Uiso 1 1 d D . .
H110 H 0.264(5) -0.007(10) -0.005(3) 0.10(3) Uiso 1 1 d D . .
H999 H 0.197(8) 0.150(8) -0.045(3) 0.12(3) 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
Co2 0.0222(4) 0.0194(4) 0.0282(4) 0.0030(3) 0.0035(3) -0.0007(3)
Co1 0.0220(4) 0.0152(4) 0.0245(4) 0.000 0.0056(3) 0.000
S1 0.0238(4) 0.0154(4) 0.0308(5) 0.0001(3) 0.0034(3) -0.0007(3)
O6 0.0337(13) 0.0235(14) 0.0358(14) 0.0018(12) 0.0098(11) -0.0070(12)
O2 0.0503(18) 0.0205(15) 0.0339(16) -0.0008(12) -0.0060(13) -0.0009(12)
O4 0.0363(14) 0.0201(14) 0.0470(17) -0.0057(13) -0.0001(12) 0.0064(11)
O8 0.0354(14) 0.0284(16) 0.0358(15) 0.0105(13) -0.0028(11) -0.0066(12)
O10 0.0449(18) 0.0397(19) 0.053(2) -0.0214(17) -0.0141(14) 0.0170(15)
O3 0.0305(13) 0.0219(14) 0.0387(15) -0.0062(12) 0.0122(11) -0.0018(11)
O7 0.0528(19) 0.0275(16) 0.0485(19) 0.0014(14) 0.0272(15) -0.0024(14)
O5 0.0501(19) 0.0242(16) 0.062(2) 0.0044(14) -0.0204(17) -0.0036(13)
O1 0.0297(13) 0.0256(15) 0.0464(16) 0.0107(13) 0.0088(12) -0.0025(11)
O9 0.0280(15) 0.056(2) 0.052(2) 0.0264(17) 0.0076(14) -0.0014(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
Co2 O10 2.052(3) . ?
Co2 O10 2.052(3) 5 ?
Co2 O8 2.095(3) . ?
Co2 O8 2.095(3) 5 ?
Co2 O9 2.100(3) 5 ?
Co2 O9 2.100(3) . ?
Co1 O2 2.069(3) . ?
Co1 O2 2.069(3) 2_655 ?
Co1 O1 2.074(3) 2_655 ?
Co1 O1 2.074(3) . ?
Co1 O3 2.110(3) 2_655 ?
Co1 O3 2.110(3) . ?
S1 O5 1.455(3) . ?
S1 O4 1.472(3) . ?
S1 O6 1.475(3) . ?
S1 O7 1.479(3) . ?
O2 H333 0.89(2) . ?
O2 H444 0.89(2) . ?
O8 H777 0.879(19) . ?
O8 H888 0.90(2) . ?
O10 H113 0.90(2) . ?
O10 H112 0.89(2) . ?
O3 H555 0.90(2) . ?
O3 H666 0.90(2) . ?
O1 H111 0.90(2) . ?
O1 H222 0.90(2) . ?
O9 H110 0.89(2) . ?
O9 H999 0.90(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Co2 O10 180.00(12) . 5 ?
O10 Co2 O8 91.81(13) . . ?
O10 Co2 O8 88.19(13) 5 . ?
O10 Co2 O8 88.19(13) . 5 ?
O10 Co2 O8 91.81(13) 5 5 ?
O8 Co2 O8 180.00(19) . 5 ?
O10 Co2 O9 87.84(15) . 5 ?
O10 Co2 O9 92.16(15) 5 5 ?
O8 Co2 O9 94.80(12) . 5 ?
O8 Co2 O9 85.20(12) 5 5 ?
O10 Co2 O9 92.16(15) . . ?
O10 Co2 O9 87.84(15) 5 . ?
O8 Co2 O9 85.20(12) . . ?
O8 Co2 O9 94.80(12) 5 . ?
O9 Co2 O9 180.00(18) 5 . ?
O2 Co1 O2 179.21(17) . 2_655 ?
O2 Co1 O1 92.70(12) . 2_655 ?
O2 Co1 O1 87.85(12) 2_655 2_655 ?
O2 Co1 O1 87.85(12) . . ?
O2 Co1 O1 92.70(12) 2_655 . ?
O1 Co1 O1 90.46(18) 2_655 . ?
O2 Co1 O3 92.87(12) . 2_655 ?
O2 Co1 O3 86.57(12) 2_655 2_655 ?
O1 Co1 O3 89.93(12) 2_655 2_655 ?
O1 Co1 O3 179.17(12) . 2_655 ?
O2 Co1 O3 86.57(12) . . ?
O2 Co1 O3 92.87(12) 2_655 . ?
O1 Co1 O3 179.17(12) 2_655 . ?
O1 Co1 O3 89.93(12) . . ?
O3 Co1 O3 89.70(16) 2_655 . ?
O5 S1 O4 110.24(18) . . ?
O5 S1 O6 109.77(19) . . ?
O4 S1 O6 110.19(17) . . ?
O5 S1 O7 111.1(2) . . ?
O4 S1 O7 107.68(19) . . ?
O6 S1 O7 107.86(18) . . ?
Co1 O2 H333 114(3) . . ?
Co1 O2 H444 131(4) . . ?
H333 O2 H444 113(5) . . ?
Co2 O8 H777 118(4) . . ?
Co2 O8 H888 112(4) . . ?
H777 O8 H888 111(5) . . ?
Co2 O10 H113 129(4) . . ?
Co2 O10 H112 113(4) . . ?
H113 O10 H112 108(6) . . ?
Co1 O3 H555 107(4) . . ?
Co1 O3 H666 116(5) . . ?
H555 O3 H666 114(6) . . ?
Co1 O1 H111 122(3) . . ?
Co1 O1 H222 127(4) . . ?
H111 O1 H222 110(6) . . ?
Co2 O9 H110 121(6) . . ?
Co2 O9 H999 116(6) . . ?
H110 O9 H999 123(7) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        72.26
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.630
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.126
_database_code_depnum_ccdc_archive 'CCDC 986624'
