# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LTP
_database_code_depnum_ccdc_archive 'CCDC 1554388'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H16 Co N2 O10 S'
_chemical_formula_weight         343.19

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.0489(9)
_cell_length_b                   10.2562(9)
_cell_length_c                   12.5596(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.3970(10)
_cell_angle_gamma                90.00
_cell_volume                     1259.21(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6421
_cell_measurement_theta_min      2.8786
_cell_measurement_theta_max      27.4875

_exptl_crystal_description       block
_exptl_crystal_colour            nacarat
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7331
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16002
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         27.54
_reflns_number_total             2893
_reflns_number_gt                2603
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0296P)²+0.5991P] 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         2893
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.251586(16) 0.250133(16) 0.006988(13) 0.00750(7) Uani 1 1 d . . .
O1W O 0.12407(9) 0.14371(9) -0.12093(7) 0.01166(19) Uani 1 1 d . . .
H1WB H 0.0478 0.1770 -0.1363 0.017 Uiso 1 1 d R . .
H1WA H 0.1188 0.0701 -0.1041 0.017 Uiso 1 1 d R . .
O1 O 0.76793(11) 0.29727(10) 0.13717(8) 0.0208(2) Uani 1 1 d . . .
O2W O 0.34303(9) 0.34613(9) -0.09833(8) 0.0133(2) Uani 1 1 d . . .
H2WB H 0.4258 0.3489 -0.0728 0.020 Uiso 1 1 d R . .
H2WA H 0.3147 0.4044 -0.1402 0.020 Uiso 1 1 d R . .
O2 O 0.85650(9) 0.29073(10) 0.33419(8) 0.0151(2) Uani 1 1 d . . .
O3W O 0.37487(9) 0.35513(9) 0.13554(7) 0.01203(19) Uani 1 1 d . . .
H3WB H 0.3836 0.4301 0.1156 0.018 Uiso 1 1 d R . .
H3WA H 0.4459 0.3256 0.1685 0.018 Uiso 1 1 d R . .
O3 O 0.72188(11) 0.47283(10) 0.24807(7) 0.0161(2) Uani 1 1 d . . .
O4W O 0.16166(9) 0.15635(9) 0.11599(7) 0.01258(19) Uani 1 1 d . . .
H4WB H 0.0797 0.1476 0.0891 0.019 Uiso 1 1 d R . .
H4WA H 0.1895 0.1008 0.1513 0.019 Uiso 1 1 d R . .
O4 O 0.61594(10) 0.26500(10) 0.25836(8) 0.0180(2) Uani 1 1 d . . .
O5W O 0.11116(10) 0.60957(9) 0.45121(8) 0.0142(2) Uani 1 1 d . . .
H5WB H 0.1479 0.6649 0.4186 0.021 Uiso 1 1 d R . .
H5WA H 0.1319 0.6330 0.5153 0.021 Uiso 1 1 d R . .
O6W O 0.38470(10) 0.61135(9) 0.06561(8) 0.0138(2) Uani 1 1 d . . .
H6WB H 0.3382 0.6352 0.0060 0.017 Uiso 1 1 d R . .
H6WA H 0.3653 0.6617 0.1130 0.017 Uiso 1 1 d R . .
N1 N 0.09676(11) 0.40218(11) -0.00025(9) 0.0095(2) Uani 1 1 d . . .
N2 N 0.40475(11) 0.09721(11) 0.00742(9) 0.0097(2) Uani 1 1 d . . .
C1 C 0.06612(13) 0.44259(13) 0.09296(11) 0.0109(3) Uani 1 1 d . . .
H1A H 0.1102 0.4047 0.1590 0.013 Uiso 1 1 calc R . .
C2 C 0.02983(13) 0.46041(13) -0.09276(10) 0.0108(3) Uani 1 1 d . . .
H2A H 0.0484 0.4349 -0.1589 0.013 Uiso 1 1 calc R . .
C3 C 0.48009(13) 0.03862(13) 0.09669(10) 0.0107(3) Uani 1 1 d . . .
H3A H 0.4687 0.0632 0.1653 0.013 Uiso 1 1 calc R . .
C4 C 0.42540(13) 0.05770(13) -0.08951(11) 0.0111(3) Uani 1 1 d . . .
H4A H 0.3751 0.0959 -0.1534 0.013 Uiso 1 1 calc R . .
S1 S 0.74128(3) 0.33014(3) 0.24416(2) 0.00846(8) 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 0.00668(10) 0.00684(11) 0.00879(10) 0.00063(6) 0.00141(7) 0.00084(6)
O1W 0.0097(4) 0.0097(5) 0.0147(5) 0.0001(3) 0.0011(4) 0.0009(3)
O1 0.0289(6) 0.0224(6) 0.0119(5) -0.0006(4) 0.0067(4) 0.0113(5)
O2W 0.0102(4) 0.0143(5) 0.0149(5) 0.0066(4) 0.0022(4) 0.0014(4)
O2 0.0093(5) 0.0189(5) 0.0151(5) 0.0050(4) -0.0013(4) 0.0004(4)
O3W 0.0098(4) 0.0107(5) 0.0137(5) 0.0013(4) -0.0011(4) 0.0003(3)
O3 0.0257(5) 0.0085(5) 0.0120(5) -0.0001(3) 0.0004(4) 0.0004(4)
O4W 0.0109(4) 0.0125(5) 0.0138(4) 0.0048(4) 0.0018(4) 0.0007(4)
O4 0.0108(5) 0.0197(5) 0.0208(5) 0.0085(4) -0.0020(4) -0.0048(4)
O5W 0.0146(5) 0.0131(5) 0.0155(5) 0.0011(4) 0.0045(4) -0.0020(4)
O6W 0.0143(5) 0.0135(5) 0.0132(5) -0.0017(4) 0.0025(4) 0.0018(4)
N1 0.0072(5) 0.0083(5) 0.0129(5) 0.0001(4) 0.0016(4) -0.0003(4)
N2 0.0087(5) 0.0079(5) 0.0125(5) 0.0004(4) 0.0025(4) 0.0001(4)
C1 0.0107(6) 0.0102(6) 0.0109(6) 0.0013(5) 0.0010(5) 0.0006(5)
C2 0.0112(6) 0.0112(6) 0.0103(6) -0.0007(5) 0.0028(5) -0.0002(5)
C3 0.0110(6) 0.0114(6) 0.0102(6) -0.0005(5) 0.0030(5) 0.0003(5)
C4 0.0107(6) 0.0110(6) 0.0113(6) 0.0018(5) 0.0018(5) 0.0006(5)
S1 0.00827(15) 0.00802(16) 0.00842(15) 0.00014(10) 0.00059(11) 0.00019(11)

_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 O2W 2.0315(9) . ?
Co1 O4W 2.0468(9) . ?
Co1 O3W 2.0915(9) . ?
Co1 O1W 2.1120(9) . ?
Co1 N1 2.1897(11) . ?
Co1 N2 2.1966(11) . ?
O1W H1WB 0.8200 . ?
O1W H1WA 0.7891 . ?
O1 S1 1.4690(10) . ?
O2W H2WB 0.8200 . ?
O2W H2WA 0.8030 . ?
O2 S1 1.4751(9) . ?
O3W H3WB 0.8201 . ?
O3W H3WA 0.7975 . ?
O3 S1 1.4787(10) . ?
O4W H4WB 0.8199 . ?
O4W H4WA 0.7360 . ?
O4 S1 1.4726(10) . ?
O5W H5WB 0.8342 . ?
O5W H5WA 0.8191 . ?
O6W H6WB 0.8226 . ?
O6W H6WA 0.8445 . ?
N1 C2 1.3406(17) . ?
N1 C1 1.3433(17) . ?
N2 C3 1.3409(17) . ?
N2 C4 1.3441(17) . ?
C1 C2 1.3850(18) 3_565 ?
C1 H1A 0.9300 . ?
C2 C1 1.3850(18) 3_565 ?
C2 H2A 0.9300 . ?
C3 C4 1.3877(18) 3_655 ?
C3 H3A 0.9300 . ?
C4 C3 1.3877(18) 3_655 ?
C4 H4A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2W Co1 O4W 178.64(4) . . ?
O2W Co1 O3W 88.66(4) . . ?
O4W Co1 O3W 90.00(4) . . ?
O2W Co1 O1W 92.37(4) . . ?
O4W Co1 O1W 88.96(4) . . ?
O3W Co1 O1W 178.84(3) . . ?
O2W Co1 N1 92.98(4) . . ?
O4W Co1 N1 86.73(4) . . ?
O3W Co1 N1 87.33(4) . . ?
O1W Co1 N1 92.09(4) . . ?
O2W Co1 N2 85.71(4) . . ?
O4W Co1 N2 94.62(4) . . ?
O3W Co1 N2 94.38(4) . . ?
O1W Co1 N2 86.22(4) . . ?
N1 Co1 N2 177.82(4) . . ?
Co1 O1W H1WB 109.5 . . ?
Co1 O1W H1WA 111.0 . . ?
H1WB O1W H1WA 110.1 . . ?
Co1 O2W H2WB 109.5 . . ?
Co1 O2W H2WA 129.9 . . ?
H2WB O2W H2WA 113.8 . . ?
Co1 O3W H3WB 109.5 . . ?
Co1 O3W H3WA 120.3 . . ?
H3WB O3W H3WA 111.6 . . ?
Co1 O4W H4WB 109.5 . . ?
Co1 O4W H4WA 127.0 . . ?
H4WB O4W H4WA 111.6 . . ?
H5WB O5W H5WA 103.9 . . ?
H6WB O6W H6WA 106.5 . . ?
C2 N1 C1 116.59(11) . . ?
C2 N1 Co1 124.21(9) . . ?
C1 N1 Co1 119.19(9) . . ?
C3 N2 C4 116.52(11) . . ?
C3 N2 Co1 125.56(9) . . ?
C4 N2 Co1 117.92(9) . . ?
N1 C1 C2 121.34(12) . 3_565 ?
N1 C1 H1A 119.3 . . ?
C2 C1 H1A 119.3 3_565 . ?
N1 C2 C1 122.06(12) . 3_565 ?
N1 C2 H2A 119.0 . . ?
C1 C2 H2A 119.0 3_565 . ?
N2 C3 C4 121.80(12) . 3_655 ?
N2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 3_655 . ?
N2 C4 C3 121.68(12) . 3_655 ?
N2 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 3_655 . ?
O1 S1 O4 110.42(6) . . ?
O1 S1 O2 111.18(6) . . ?
O4 S1 O2 108.93(6) . . ?
O1 S1 O3 108.11(6) . . ?
O4 S1 O3 108.78(6) . . ?
O2 S1 O3 109.38(6) . . ?

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
O2W Co1 N1 C2 43.63(10) . . . . ?
O4W Co1 N1 C2 -137.70(10) . . . . ?
O3W Co1 N1 C2 132.15(10) . . . . ?
O1W Co1 N1 C2 -48.86(10) . . . . ?
N2 Co1 N1 C2 -9.6(10) . . . . ?
O2W Co1 N1 C1 -135.53(10) . . . . ?
O4W Co1 N1 C1 43.14(10) . . . . ?
O3W Co1 N1 C1 -47.01(10) . . . . ?
O1W Co1 N1 C1 131.98(10) . . . . ?
N2 Co1 N1 C1 171.2(9) . . . . ?
O2W Co1 N2 C3 132.90(11) . . . . ?
O4W Co1 N2 C3 -45.78(11) . . . . ?
O3W Co1 N2 C3 44.57(11) . . . . ?
O1W Co1 N2 C3 -134.43(11) . . . . ?
N1 Co1 N2 C3 -173.8(9) . . . . ?
O2W Co1 N2 C4 -47.37(9) . . . . ?
O4W Co1 N2 C4 133.95(9) . . . . ?
O3W Co1 N2 C4 -135.70(9) . . . . ?
O1W Co1 N2 C4 45.30(9) . . . . ?
N1 Co1 N2 C4 6.0(10) . . . . ?
C2 N1 C1 C2 0.0(2) . . . 3_565 ?
Co1 N1 C1 C2 179.20(9) . . . 3_565 ?
C1 N1 C2 C1 0.0(2) . . . 3_565 ?
Co1 N1 C2 C1 -179.16(9) . . . 3_565 ?
C4 N2 C3 C4 0.1(2) . . . 3_655 ?
Co1 N2 C3 C4 179.80(9) . . . 3_655 ?
C3 N2 C4 C3 -0.1(2) . . . 3_655 ?
Co1 N2 C4 C3 -179.82(10) . . . 3_655 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.057
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RTP
_database_code_depnum_ccdc_archive 'CCDC 1554389'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H16 Co N2 O10 S'
_chemical_formula_weight         343.18

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   C2/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                   10.0656(13)
_cell_length_b                   10.2656(14)
_cell_length_c                   12.6280(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.151(2)
_cell_angle_gamma                90.00
_cell_volume                     1265.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2293
_cell_measurement_theta_min      2.8797
_cell_measurement_theta_max      27.7404

_exptl_crystal_description       block
_exptl_crystal_colour            nacarat
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7341
_exptl_absorpt_correction_T_max  0.7548
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3355
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.99
_reflns_number_total             1244
_reflns_number_gt                1164
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0610P)²+3.8640P] 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         1244
_refine_ls_number_parameters     98
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.139
_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
N1 N 0.1541(2) 0.6531(2) 0.5033(2) 0.0229(5) Uani 1 1 d . . .
Co1 Co 0.0000 0.5000 0.5000 0.0203(2) Uani 1 2 d S . .
S1 S -0.5000 0.57770(11) 0.2500 0.0268(3) Uani 1 2 d SU . .
O1W O -0.1298(2) 0.6043(2) 0.37280(18) 0.0316(5) Uani 1 1 d . . .
H1WB H -0.1968 0.5535 0.3456 0.047 Uiso 1 1 d R . .
H1WA H -0.1412 0.6849 0.3871 0.047 Uiso 1 1 d R . .
O1 O -0.5100(9) 0.5447(9) 0.3578(6) 0.075(2) Uani 0.50 1 d P . 1
O2W O 0.0858(2) 0.4035(2) 0.3922(2) 0.0351(6) Uani 1 1 d . . .
H2WA H 0.1691 0.4193 0.3901 0.053 Uiso 1 1 d R . .
H2WB H 0.0441 0.3398 0.3524 0.053 Uiso 1 1 d R . .
O2 O -0.3656(5) 0.5169(6) 0.2388(5) 0.0489(16) Uani 0.50 1 d P . 1
O3W O 0.3605(3) 0.3618(2) 0.4386(2) 0.0401(6) Uani 1 1 d . . .
H3WB H 0.3896 0.4133 0.4034 0.060 Uiso 1 1 d R . .
H3WA H 0.4084 0.3952 0.5073 0.060 Uiso 1 1 d R . .
O3 O -0.5000 0.7210(4) 0.2500 0.0823(18) Uani 1 2 d SU . 1
O4 O -0.6029(6) 0.5365(8) 0.1623(6) 0.0610(18) Uani 0.50 1 d P . 1
C1 C 0.2255(3) 0.7108(3) 0.5936(3) 0.0273(7) Uani 1 1 d . . .
H1 H 0.2112 0.6858 0.6607 0.033 Uiso 1 1 calc R . .
C2 C 0.1795(3) 0.6928(3) 0.4098(3) 0.0282(7) Uani 1 1 d . . .
H2 H 0.1319 0.6547 0.3448 0.034 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0194(12) 0.0206(12) 0.0280(13) -0.0005(10) 0.0044(10) -0.0035(9)
Co1 0.0169(3) 0.0189(3) 0.0239(3) -0.0020(2) 0.0029(2) -0.00361(19)
S1 0.0303(6) 0.0235(5) 0.0243(5) 0.000 0.0023(4) 0.000
O1W 0.0250(11) 0.0300(12) 0.0350(12) 0.0015(10) -0.0019(9) 0.0001(9)
O1 0.095(6) 0.089(5) 0.046(4) 0.001(4) 0.025(4) -0.026(5)
O2W 0.0297(12) 0.0355(13) 0.0419(13) -0.0152(11) 0.0120(10) -0.0047(10)
O2 0.027(3) 0.065(4) 0.047(3) -0.026(3) -0.007(2) 0.021(2)
O3W 0.0381(13) 0.0347(14) 0.0476(15) 0.0057(11) 0.0104(11) -0.0058(11)
O3 0.153(5) 0.0265(11) 0.053(3) 0.000 -0.003(3) 0.000
O4 0.033(3) 0.077(4) 0.063(4) -0.024(4) -0.007(3) 0.003(3)
C1 0.0272(15) 0.0286(16) 0.0257(15) 0.0005(12) 0.0056(12) -0.0058(13)
C2 0.0276(15) 0.0289(16) 0.0258(15) -0.0038(12) 0.0020(12) -0.0085(13)

_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
N1 C1 1.329(4) . ?
N1 C2 1.332(4) . ?
N1 Co1 2.202(2) . ?
Co1 O2W 2.039(2) 5_566 ?
Co1 O2W 2.039(2) . ?
Co1 O1W 2.099(2) 5_566 ?
Co1 O1W 2.099(2) . ?
Co1 N1 2.202(2) 5_566 ?
S1 O4 1.385(6) . ?
S1 O4 1.385(6) 2_455 ?
S1 O1 1.431(7) . ?
S1 O1 1.431(7) 2_455 ?
S1 O3 1.471(4) . ?
S1 O2 1.527(5) 2_455 ?
S1 O2 1.527(5) . ?
O1W H1WB 0.8558 . ?
O1W H1WA 0.8608 . ?
O1 O4 1.227(10) 2_455 ?
O1 O2 1.547(9) 2_455 ?
O2W H2WA 0.8602 . ?
O2W H2WB 0.8672 . ?
O2 O4 1.375(10) 2_455 ?
O2 O1 1.547(9) 2_455 ?
O3W H3WB 0.7911 . ?
O3W H3WA 0.9478 . ?
O4 O1 1.227(10) 2_455 ?
O4 O2 1.375(10) 2_455 ?
C1 C2 1.384(4) 7_566 ?
C1 H1 0.9300 . ?
C2 C1 1.384(4) 7_566 ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 116.4(3) . . ?
C1 N1 Co1 124.4(2) . . ?
C2 N1 Co1 119.2(2) . . ?
O2W Co1 O2W 180.00(9) 5_566 . ?
O2W Co1 O1W 91.32(10) 5_566 5_566 ?
O2W Co1 O1W 88.68(10) . 5_566 ?
O2W Co1 O1W 88.68(10) 5_566 . ?
O2W Co1 O1W 91.32(10) . . ?
O1W Co1 O1W 180.0 5_566 . ?
O2W Co1 N1 87.03(9) 5_566 5_566 ?
O2W Co1 N1 92.97(9) . 5_566 ?
O1W Co1 N1 87.38(9) 5_566 5_566 ?
O1W Co1 N1 92.62(9) . 5_566 ?
O2W Co1 N1 92.97(9) 5_566 . ?
O2W Co1 N1 87.03(9) . . ?
O1W Co1 N1 92.62(9) 5_566 . ?
O1W Co1 N1 87.38(9) . . ?
N1 Co1 N1 180.00(13) 5_566 . ?
O4 S1 O4 144.4(7) . 2_455 ?
O4 S1 O1 118.4(4) . . ?
O4 S1 O1 51.6(4) 2_455 . ?
O4 S1 O1 51.6(4) . 2_455 ?
O4 S1 O1 118.4(4) 2_455 2_455 ?
O1 S1 O1 152.6(7) . 2_455 ?
O4 S1 O3 107.8(3) . . ?
O4 S1 O3 107.8(3) 2_455 . ?
O1 S1 O3 103.7(4) . . ?
O1 S1 O3 103.7(4) 2_455 . ?
O4 S1 O2 56.1(4) . 2_455 ?
O4 S1 O2 107.9(3) 2_455 2_455 ?
O1 S1 O2 63.0(4) . 2_455 ?
O1 S1 O2 105.1(5) 2_455 2_455 ?
O3 S1 O2 114.1(3) . 2_455 ?
O4 S1 O2 107.9(3) . . ?
O4 S1 O2 56.1(4) 2_455 . ?
O1 S1 O2 105.1(5) . . ?
O1 S1 O2 63.0(4) 2_455 . ?
O3 S1 O2 114.1(3) . . ?
O2 S1 O2 131.8(5) 2_455 . ?
Co1 O1W H1WB 106.2 . . ?
Co1 O1W H1WA 114.8 . . ?
H1WB O1W H1WA 122.6 . . ?
O4 O1 S1 62.2(4) 2_455 . ?
O4 O1 O2 115.8(7) 2_455 2_455 ?
S1 O1 O2 61.6(4) . 2_455 ?
Co1 O2W H2WA 120.2 . . ?
Co1 O2W H2WB 121.9 . . ?
H2WA O2W H2WB 117.5 . . ?
O4 O2 S1 56.7(3) 2_455 . ?
O4 O2 O1 111.6(5) 2_455 2_455 ?
S1 O2 O1 55.5(3) . 2_455 ?
H3WB O3W H3WA 95.6 . . ?
O1 O4 O2 129.0(6) 2_455 2_455 ?
O1 O4 S1 66.1(5) 2_455 . ?
O2 O4 S1 67.2(4) 2_455 . ?
N1 C1 C2 121.7(3) . 7_566 ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 7_566 . ?
N1 C2 C1 122.0(3) . 7_566 ?
N1 C2 H2 119.0 . . ?
C1 C2 H2 119.0 7_566 . ?

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
C1 N1 Co1 O2W 44.2(3) . . . 5_566 ?
C2 N1 Co1 O2W -135.6(2) . . . 5_566 ?
C1 N1 Co1 O2W -135.8(3) . . . . ?
C2 N1 Co1 O2W 44.4(2) . . . . ?
C1 N1 Co1 O1W -47.2(3) . . . 5_566 ?
C2 N1 Co1 O1W 133.0(2) . . . 5_566 ?
C1 N1 Co1 O1W 132.8(3) . . . . ?
C2 N1 Co1 O1W -47.0(2) . . . . ?
C1 N1 Co1 N1 -152(100) . . . 5_566 ?
C2 N1 Co1 N1 28(100) . . . 5_566 ?
O4 S1 O1 O4 138.7(8) . . . 2_455 ?
O1 S1 O1 O4 78.0(5) 2_455 . . 2_455 ?
O3 S1 O1 O4 -102.0(5) . . . 2_455 ?
O2 S1 O1 O4 147.6(7) 2_455 . . 2_455 ?
O2 S1 O1 O4 18.1(6) . . . 2_455 ?
O4 S1 O1 O2 -8.9(6) . . . 2_455 ?
O4 S1 O1 O2 -147.6(7) 2_455 . . 2_455 ?
O1 S1 O1 O2 -69.6(3) 2_455 . . 2_455 ?
O3 S1 O1 O2 110.4(3) . . . 2_455 ?
O2 S1 O1 O2 -129.5(5) . . . 2_455 ?
O4 S1 O2 O4 -144.3(7) . . . 2_455 ?
O1 S1 O2 O4 -17.0(6) . . . 2_455 ?
O1 S1 O2 O4 -170.5(6) 2_455 . . 2_455 ?
O3 S1 O2 O4 95.9(4) . . . 2_455 ?
O2 S1 O2 O4 -84.1(4) 2_455 . . 2_455 ?
O4 S1 O2 O1 26.2(6) . . . 2_455 ?
O4 S1 O2 O1 170.5(6) 2_455 . . 2_455 ?
O1 S1 O2 O1 153.5(7) . . . 2_455 ?
O3 S1 O2 O1 -93.6(5) . . . 2_455 ?
O2 S1 O2 O1 86.4(5) 2_455 . . 2_455 ?
O4 S1 O4 O1 -86.4(5) 2_455 . . 2_455 ?
O1 S1 O4 O1 -149.3(9) . . . 2_455 ?
O3 S1 O4 O1 93.6(5) . . . 2_455 ?
O2 S1 O4 O1 -158.9(7) 2_455 . . 2_455 ?
O2 S1 O4 O1 -30.1(7) . . . 2_455 ?
O4 S1 O4 O2 72.5(4) 2_455 . . 2_455 ?
O1 S1 O4 O2 9.6(6) . . . 2_455 ?
O1 S1 O4 O2 158.9(7) 2_455 . . 2_455 ?
O3 S1 O4 O2 -107.5(4) . . . 2_455 ?
O2 S1 O4 O2 128.7(6) . . . 2_455 ?
C2 N1 C1 C2 0.2(5) . . . 7_566 ?
Co1 N1 C1 C2 -179.6(2) . . . 7_566 ?
C1 N1 C2 C1 -0.2(5) . . . 7_566 ?
Co1 N1 C2 C1 179.6(2) . . . 7_566 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.504
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.091
