# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Sally Brooker'
_publ_contact_author_email       SBROOKER@CHEMISTRY.OTAGO.AC.NZ

_publ_section_title              
;
Two dicobalt(III) complexes of triazolate-containing [2+2]
Schiff-base macrocycles coordinate thiocyanate ions via the sulphur atom
;
loop_
_publ_author_name
'Sally Brooker'
'Jonathan A Kitchen'

# Attachment 'jak225co.cif'

data_jak225co
_database_code_depnum_ccdc_archive 'CCDC 748913'
#TrackingRef 'jak225co.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H32 Co2 N14 S4'
_chemical_formula_weight         978.92

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   13.1752(12)
_cell_length_b                   10.9929(9)
_cell_length_c                   14.6516(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.864(4)
_cell_angle_gamma                90.00
_cell_volume                     2060.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    89(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.814322
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      89(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 Kappa Apex II area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42727
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         26.45
_reflns_number_total             4232
_reflns_number_gt                3733
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+1.4712P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4232
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 -0.040532(16) 0.344246(19) -0.053260(14) 0.01212(7) Uani 1 1 d . . .
N1 N -0.11643(10) 0.47956(12) -0.03785(9) 0.0135(3) Uani 1 1 d . . .
N2 N -0.08794(10) 0.58803(12) -0.00153(9) 0.0133(3) Uani 1 1 d . . .
C1 C -0.17520(13) 0.65344(15) -0.01183(11) 0.0148(3) Uani 1 1 d . . .
N3 N -0.26202(11) 0.59008(13) -0.05431(10) 0.0163(3) Uani 1 1 d . . .
C2 C -0.22024(12) 0.48127(15) -0.06870(11) 0.0144(3) Uani 1 1 d . . .
C3 C -0.25844(13) 0.36168(15) -0.11083(11) 0.0150(3) Uani 1 1 d . . .
C4 C -0.37086(13) 0.33574(15) -0.14597(12) 0.0171(3) Uani 1 1 d . . .
C5 C -0.43940(14) 0.37790(18) -0.09333(13) 0.0244(4) Uani 1 1 d . . .
H5 H -0.4136 0.4255 -0.0386 0.029 Uiso 1 1 calc R . .
C6 C -0.54524(15) 0.35001(19) -0.12133(15) 0.0303(5) Uani 1 1 d . . .
H6 H -0.5917 0.3779 -0.0853 0.036 Uiso 1 1 calc R . .
C7 C -0.58325(14) 0.28149(19) -0.20182(15) 0.0290(4) Uani 1 1 d . . .
H7 H -0.6555 0.2619 -0.2204 0.035 Uiso 1 1 calc R . .
C8 C -0.51598(14) 0.24149(17) -0.25526(13) 0.0238(4) Uani 1 1 d . . .
H8 H -0.5426 0.1956 -0.3108 0.029 Uiso 1 1 calc R . .
C9 C -0.41031(13) 0.26809(16) -0.22816(12) 0.0185(3) Uani 1 1 d . . .
H9 H -0.3646 0.2407 -0.2651 0.022 Uiso 1 1 calc R . .
N4 N -0.18102(11) 0.28659(13) -0.10921(9) 0.0141(3) Uani 1 1 d . . .
C10 C -0.19448(13) 0.16179(15) -0.14721(12) 0.0162(3) Uani 1 1 d . . .
H10A H -0.1980 0.1644 -0.2154 0.019 Uiso 1 1 calc R . .
H10B H -0.2617 0.1287 -0.1391 0.019 Uiso 1 1 calc R . .
C11 C -0.10606(13) 0.07672(15) -0.09946(12) 0.0171(3) Uani 1 1 d . . .
H11A H -0.1261 -0.0074 -0.1202 0.021 Uiso 1 1 calc R . .
H11B H -0.0996 0.0800 -0.0308 0.021 Uiso 1 1 calc R . .
C12 C 0.00138(13) 0.10307(15) -0.11773(12) 0.0162(3) Uani 1 1 d . . .
H12A H 0.0473 0.0316 -0.0988 0.019 Uiso 1 1 calc R . .
H12B H -0.0062 0.1165 -0.1858 0.019 Uiso 1 1 calc R . .
N5 N 0.05023(11) 0.21058(12) -0.06552(9) 0.0143(3) Uani 1 1 d . . .
C13 C 0.15049(13) 0.22488(15) -0.03103(11) 0.0157(3) Uani 1 1 d . . .
C14 C 0.23219(13) 0.13405(15) -0.03170(13) 0.0190(4) Uani 1 1 d . . .
C15 C 0.23584(15) 0.07000(17) -0.11339(15) 0.0270(4) Uani 1 1 d . . .
H15 H 0.1887 0.0894 -0.1715 0.032 Uiso 1 1 calc R . .
C16 C 0.30868(17) -0.02179(19) -0.10870(19) 0.0397(6) Uani 1 1 d . . .
H16 H 0.3115 -0.0657 -0.1639 0.048 Uiso 1 1 calc R . .
C17 C 0.37741(16) -0.05015(19) -0.0242(2) 0.0433(6) Uani 1 1 d . . .
H17 H 0.4252 -0.1156 -0.0212 0.052 Uiso 1 1 calc R . .
C18 C 0.37686(15) 0.01641(19) 0.05593(18) 0.0365(5) Uani 1 1 d . . .
H18 H 0.4259 -0.0015 0.1133 0.044 Uiso 1 1 calc R . .
C19 C 0.30466(14) 0.10925(17) 0.05248(15) 0.0253(4) Uani 1 1 d . . .
H19 H 0.3046 0.1556 0.1072 0.030 Uiso 1 1 calc R . .
S30 S -0.04010(3) 0.40686(4) -0.20242(3) 0.01809(10) Uani 1 1 d . . .
C30 C 0.08288(14) 0.38402(17) -0.20998(12) 0.0223(4) Uani 1 1 d . . .
N30 N 0.16693(14) 0.36701(19) -0.21735(13) 0.0396(5) Uani 1 1 d . . .
S40 S -0.04440(3) 0.26897(4) 0.09308(3) 0.01956(10) Uani 1 1 d . . .
C40 C -0.16562(15) 0.30037(17) 0.10251(12) 0.0218(4) Uani 1 1 d . . .
N40 N -0.24915(14) 0.32181(17) 0.11011(11) 0.0303(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01151(12) 0.01220(12) 0.01173(12) -0.00098(8) 0.00097(8) -0.00011(8)
N1 0.0145(7) 0.0131(7) 0.0125(6) -0.0021(5) 0.0023(5) -0.0015(5)
N2 0.0138(7) 0.0126(7) 0.0130(6) -0.0006(5) 0.0022(5) -0.0003(5)
C1 0.0137(8) 0.0160(8) 0.0139(8) 0.0009(6) 0.0020(6) 0.0016(6)
N3 0.0148(7) 0.0158(7) 0.0175(7) -0.0017(6) 0.0025(5) -0.0004(6)
C2 0.0135(8) 0.0156(8) 0.0138(7) -0.0002(6) 0.0028(6) 0.0001(6)
C3 0.0154(8) 0.0171(8) 0.0120(7) 0.0009(6) 0.0024(6) -0.0013(6)
C4 0.0146(8) 0.0162(8) 0.0195(8) 0.0012(7) 0.0024(7) -0.0011(6)
C5 0.0194(9) 0.0276(10) 0.0264(10) -0.0062(8) 0.0056(7) -0.0019(8)
C6 0.0195(10) 0.0362(11) 0.0370(11) -0.0064(9) 0.0104(8) -0.0004(8)
C7 0.0145(9) 0.0331(11) 0.0369(11) -0.0003(9) 0.0011(8) -0.0032(8)
C8 0.0209(9) 0.0226(9) 0.0241(9) -0.0011(7) -0.0020(7) -0.0027(7)
C9 0.0179(8) 0.0183(8) 0.0179(8) 0.0013(7) 0.0017(7) -0.0002(7)
N4 0.0153(7) 0.0147(7) 0.0121(6) -0.0006(5) 0.0026(5) -0.0017(5)
C10 0.0162(8) 0.0144(8) 0.0171(8) -0.0034(6) 0.0024(7) -0.0032(6)
C11 0.0188(8) 0.0138(8) 0.0175(8) -0.0005(6) 0.0021(7) -0.0019(7)
C12 0.0179(8) 0.0125(8) 0.0168(8) -0.0028(6) 0.0017(6) -0.0004(6)
N5 0.0159(7) 0.0132(7) 0.0136(7) -0.0001(5) 0.0028(5) -0.0006(5)
C13 0.0171(8) 0.0153(8) 0.0146(8) 0.0019(6) 0.0037(6) 0.0004(6)
C14 0.0148(8) 0.0131(8) 0.0296(9) 0.0002(7) 0.0059(7) -0.0013(6)
C15 0.0223(9) 0.0221(9) 0.0382(11) -0.0078(8) 0.0103(8) -0.0029(8)
C16 0.0267(11) 0.0252(11) 0.0725(17) -0.0189(11) 0.0227(11) -0.0031(9)
C17 0.0208(10) 0.0167(10) 0.096(2) 0.0011(11) 0.0207(12) 0.0035(8)
C18 0.0171(10) 0.0264(11) 0.0641(15) 0.0183(10) 0.0061(10) 0.0027(8)
C19 0.0160(9) 0.0221(9) 0.0365(11) 0.0052(8) 0.0040(8) -0.0016(7)
S30 0.0170(2) 0.0225(2) 0.0145(2) 0.00210(16) 0.00311(16) 0.00215(17)
C30 0.0225(10) 0.0254(9) 0.0185(9) 0.0059(7) 0.0043(7) -0.0013(7)
N30 0.0251(10) 0.0585(13) 0.0381(10) 0.0217(9) 0.0130(8) 0.0069(9)
S40 0.0214(2) 0.0220(2) 0.0147(2) 0.00245(16) 0.00305(16) 0.00003(17)
C40 0.0296(10) 0.0206(9) 0.0151(8) -0.0009(7) 0.0053(7) -0.0036(8)
N40 0.0295(9) 0.0419(10) 0.0219(8) 0.0035(7) 0.0109(7) 0.0028(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 N1 1.8362(14) . y
Co1 N2 1.8474(13) 3_565 y
Co1 N5 1.9298(14) . y
Co1 N4 1.9423(14) . y
Co1 S30 2.2926(5) . y
Co1 S40 2.3102(5) . y
N1 N2 1.3229(19) . ?
N1 C2 1.334(2) . ?
N2 C1 1.334(2) . ?
N2 Co1 1.8474(13) 3_565 ?
C1 N3 1.356(2) . ?
C1 C13 1.480(2) 3_565 ?
N3 C2 1.354(2) . ?
C2 C3 1.488(2) . ?
C3 N4 1.308(2) . ?
C3 C4 1.475(2) . ?
C4 C5 1.400(2) . ?
C4 C9 1.405(2) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
N4 C10 1.475(2) . ?
C10 C11 1.527(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.530(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N5 1.470(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N5 C13 1.306(2) . ?
C13 C14 1.470(2) . ?
C13 C1 1.480(2) 3_565 ?
C14 C19 1.394(3) . ?
C14 C15 1.399(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
S30 C30 1.6693(19) . ?
C30 N30 1.153(3) . ?
S40 C40 1.672(2) . ?
C40 N40 1.157(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
N1 Co1 N2 95.13(6) . 3_565 y
N1 Co1 N5 174.93(6) . . y
N2 Co1 N5 79.84(6) 3_565 . y
N1 Co1 N4 79.88(6) . . y
N2 Co1 N4 175.00(6) 3_565 . y
N5 Co1 N4 105.15(6) . . y
N1 Co1 S30 89.99(4) . . y
N2 Co1 S30 94.70(4) 3_565 . y
N5 Co1 S30 89.81(4) . . y
N4 Co1 S30 85.15(4) . . y
N1 Co1 S40 92.42(4) . . y
N2 Co1 S40 87.86(4) 3_565 . y
N5 Co1 S40 88.03(4) . . y
N4 Co1 S40 92.53(4) . . y
S30 Co1 S40 176.313(19) . . y
N2 N1 C2 107.02(13) . . ?
N2 N1 Co1 132.01(11) . . ?
C2 N1 Co1 120.94(11) . . ?
N1 N2 C1 106.66(13) . . ?
N1 N2 Co1 132.85(11) . 3_565 ?
C1 N2 Co1 120.47(11) . 3_565 ?
N2 C1 N3 112.60(14) . . ?
N2 C1 C13 110.08(14) . 3_565 ?
N3 C1 C13 137.24(15) . 3_565 ?
C2 N3 C1 101.27(13) . . ?
N1 C2 N3 112.44(14) . . ?
N1 C2 C3 110.22(14) . . ?
N3 C2 C3 137.34(15) . . ?
N4 C3 C4 126.73(15) . . ?
N4 C3 C2 111.42(14) . . ?
C4 C3 C2 121.82(15) . . ?
C5 C4 C9 119.51(16) . . ?
C5 C4 C3 118.05(15) . . ?
C9 C4 C3 122.41(15) . . ?
C6 C5 C4 119.90(17) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 120.17(18) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 120.16(17) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 120.38(17) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 119.86(17) . . ?
C8 C9 H9 120.1 . . ?
C4 C9 H9 120.1 . . ?
C3 N4 C10 123.87(14) . . ?
C3 N4 Co1 117.51(11) . . ?
C10 N4 Co1 118.62(11) . . ?
N4 C10 C11 112.78(13) . . ?
N4 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N4 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 116.12(14) . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
N5 C12 C11 111.67(13) . . ?
N5 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N5 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C13 N5 C12 125.06(14) . . ?
C13 N5 Co1 117.66(11) . . ?
C12 N5 Co1 117.19(10) . . ?
N5 C13 C14 126.16(15) . . ?
N5 C13 C1 111.85(14) . 3_565 ?
C14 C13 C1 121.98(15) . 3_565 ?
C19 C14 C15 120.12(17) . . ?
C19 C14 C13 118.32(16) . . ?
C15 C14 C13 121.52(16) . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.29(19) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
C30 S30 Co1 104.02(6) . . ?
N30 C30 S30 178.32(19) . . ?
C40 S40 Co1 103.69(6) . . ?
N40 C40 S40 179.22(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Co1 N1 N2 1.04(17) 3_565 . . . ?
N5 Co1 N1 N2 -5.9(7) . . . . ?
N4 Co1 N1 N2 -178.75(15) . . . . ?
S30 Co1 N1 N2 -93.68(14) . . . . ?
S40 Co1 N1 N2 89.11(14) . . . . ?
N2 Co1 N1 C2 178.66(12) 3_565 . . . ?
N5 Co1 N1 C2 171.7(6) . . . . ?
N4 Co1 N1 C2 -1.14(12) . . . . ?
S30 Co1 N1 C2 83.94(12) . . . . ?
S40 Co1 N1 C2 -93.27(12) . . . . ?
C2 N1 N2 C1 -0.45(17) . . . . ?
Co1 N1 N2 C1 177.41(12) . . . . ?
C2 N1 N2 Co1 -179.27(12) . . . 3_565 ?
Co1 N1 N2 Co1 -1.4(2) . . . 3_565 ?
N1 N2 C1 N3 0.24(18) . . . . ?
Co1 N2 C1 N3 179.24(11) 3_565 . . . ?
N1 N2 C1 C13 177.52(13) . . . 3_565 ?
Co1 N2 C1 C13 -3.48(18) 3_565 . . 3_565 ?
N2 C1 N3 C2 0.08(18) . . . . ?
C13 C1 N3 C2 -176.16(19) 3_565 . . . ?
N2 N1 C2 N3 0.53(18) . . . . ?
Co1 N1 C2 N3 -177.61(11) . . . . ?
N2 N1 C2 C3 179.98(12) . . . . ?
Co1 N1 C2 C3 1.83(18) . . . . ?
C1 N3 C2 N1 -0.37(18) . . . . ?
C1 N3 C2 C3 -179.60(19) . . . . ?
N1 C2 C3 N4 -1.62(19) . . . . ?
N3 C2 C3 N4 177.62(18) . . . . ?
N1 C2 C3 C4 176.60(14) . . . . ?
N3 C2 C3 C4 -4.2(3) . . . . ?
N4 C3 C4 C5 137.46(18) . . . . ?
C2 C3 C4 C5 -40.5(2) . . . . ?
N4 C3 C4 C9 -40.8(3) . . . . ?
C2 C3 C4 C9 141.28(17) . . . . ?
C9 C4 C5 C6 1.6(3) . . . . ?
C3 C4 C5 C6 -176.66(17) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C7 C8 C9 C4 0.1(3) . . . . ?
C5 C4 C9 C8 -1.4(3) . . . . ?
C3 C4 C9 C8 176.83(16) . . . . ?
C4 C3 N4 C10 2.8(3) . . . . ?
C2 C3 N4 C10 -179.13(14) . . . . ?
C4 C3 N4 Co1 -177.26(13) . . . . ?
C2 C3 N4 Co1 0.85(18) . . . . ?
N1 Co1 N4 C3 0.05(12) . . . . ?
N2 Co1 N4 C3 -2.3(7) 3_565 . . . ?
N5 Co1 N4 C3 -179.29(12) . . . . ?
S30 Co1 N4 C3 -90.80(12) . . . . ?
S40 Co1 N4 C3 92.07(12) . . . . ?
N1 Co1 N4 C10 -179.96(12) . . . . ?
N2 Co1 N4 C10 177.7(6) 3_565 . . . ?
N5 Co1 N4 C10 0.69(13) . . . . ?
S30 Co1 N4 C10 89.18(11) . . . . ?
S40 Co1 N4 C10 -87.95(11) . . . . ?
C3 N4 C10 C11 -153.53(15) . . . . ?
Co1 N4 C10 C11 26.49(18) . . . . ?
N4 C10 C11 C12 -67.77(19) . . . . ?
C10 C11 C12 N5 74.30(18) . . . . ?
C11 C12 N5 C13 146.66(16) . . . . ?
C11 C12 N5 Co1 -36.94(17) . . . . ?
N1 Co1 N5 C13 8.8(7) . . . . ?
N2 Co1 N5 C13 1.73(12) 3_565 . . . ?
N4 Co1 N5 C13 -178.54(12) . . . . ?
S30 Co1 N5 C13 96.54(12) . . . . ?
S40 Co1 N5 C13 -86.45(12) . . . . ?
N1 Co1 N5 C12 -167.9(6) . . . . ?
N2 Co1 N5 C12 -174.94(12) 3_565 . . . ?
N4 Co1 N5 C12 4.79(12) . . . . ?
S30 Co1 N5 C12 -80.13(11) . . . . ?
S40 Co1 N5 C12 96.88(11) . . . . ?
C12 N5 C13 C14 -4.7(3) . . . . ?
Co1 N5 C13 C14 178.94(13) . . . . ?
C12 N5 C13 C1 176.00(14) . . . 3_565 ?
Co1 N5 C13 C1 -0.38(18) . . . 3_565 ?
N5 C13 C14 C19 -129.70(19) . . . . ?
C1 C13 C14 C19 49.6(2) 3_565 . . . ?
N5 C13 C14 C15 47.9(3) . . . . ?
C1 C13 C14 C15 -132.81(18) 3_565 . . . ?
C19 C14 C15 C16 3.1(3) . . . . ?
C13 C14 C15 C16 -174.52(17) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C18 -2.6(3) . . . . ?
C16 C17 C18 C19 2.3(3) . . . . ?
C17 C18 C19 C14 0.7(3) . . . . ?
C15 C14 C19 C18 -3.4(3) . . . . ?
C13 C14 C19 C18 174.27(16) . . . . ?
N1 Co1 S30 C30 135.83(8) . . . . ?
N2 Co1 S30 C30 40.68(8) 3_565 . . . ?
N5 Co1 S30 C30 -39.11(8) . . . . ?
N4 Co1 S30 C30 -144.33(8) . . . . ?
S40 Co1 S30 C30 -93.3(3) . . . . ?
Co1 S30 C30 N30 135(7) . . . . ?
N1 Co1 S40 C40 39.72(8) . . . . ?
N2 Co1 S40 C40 134.77(8) 3_565 . . . ?
N5 Co1 S40 C40 -145.33(8) . . . . ?
N4 Co1 S40 C40 -40.25(8) . . . . ?
S30 Co1 S40 C40 -91.1(3) . . . . ?
Co1 S40 C40 N40 -167(100) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.059

# Attachment 'jak467_1.cif'

data_jak467_1
_database_code_depnum_ccdc_archive 'CCDC 748914'
#TrackingRef 'jak467_1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 Cl2 Co2 N14 Na2 O10 S4'
_chemical_formula_weight         1011.56

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'
Cl Cl 0.1484 0.1585 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   15.3229(17)
_cell_length_b                   6.7753(8)
_cell_length_c                   17.463(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.689(5)
_cell_angle_gamma                90.00
_cell_volume                     1804.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    92(2)
_cell_measurement_reflns_used    6543
_cell_measurement_theta_min      2.344
_cell_measurement_theta_max      26.321

_exptl_crystal_description       Rod
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_T_max  0.8964
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      92(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 Kappa Apex II area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16939
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         26.42
_reflns_number_total             3686
_reflns_number_gt                3114
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

Half of the complex in asym unit; other half generated by -1. Polymeric.
All non H ANIS. No disorder. All H calc and ride, except on H2O where the
H atoms were freely (x,y,z,U) refined.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+2.2334P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3686
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 0.49510(2) 0.04477(6) 0.89184(2) 0.01352(12) Uani 1 1 d . . .
N1 N 0.57818(14) -0.1136(3) 1.03514(13) 0.0150(5) Uani 1 1 d . . .
N2 N 0.57491(14) -0.0820(3) 0.96023(13) 0.0156(5) Uani 1 1 d . . .
N3 N 0.69857(14) -0.2480(3) 0.99460(13) 0.0155(5) Uani 1 1 d . . .
N4 N 0.57955(15) -0.0372(3) 0.82298(13) 0.0150(5) Uani 1 1 d . . .
N5 N 0.40395(14) 0.1799(3) 0.82790(13) 0.0150(5) Uani 1 1 d . . .
C1 C 0.65248(17) -0.2111(4) 1.05536(16) 0.0146(6) Uani 1 1 d . . .
C2 C 0.64646(17) -0.1644(4) 0.93615(15) 0.0146(6) Uani 1 1 d . . .
C3 C 0.64782(17) -0.1348(4) 0.85222(15) 0.0147(6) Uani 1 1 d . . .
C4 C 0.72265(18) -0.2059(5) 0.81187(17) 0.0204(6) Uani 1 1 d . . .
H4A H 0.7037 -0.2225 0.7570 0.024 Uiso 1 1 calc R . .
H4B H 0.7432 -0.3327 0.8338 0.024 Uiso 1 1 calc R . .
H4C H 0.7704 -0.1093 0.8182 0.024 Uiso 1 1 calc R . .
C5 C 0.56704(18) 0.0335(5) 0.74266(16) 0.0188(6) Uani 1 1 d . . .
H5A H 0.5965 -0.0587 0.7095 0.023 Uiso 1 1 calc R . .
H5B H 0.5951 0.1644 0.7395 0.023 Uiso 1 1 calc R . .
C6 C 0.46999(18) 0.0500(4) 0.71248(16) 0.0185(6) Uani 1 1 d . . .
H6B H 0.4665 0.0703 0.6561 0.022 Uiso 1 1 calc R . .
H6A H 0.4417 -0.0783 0.7213 0.022 Uiso 1 1 calc R . .
C7 C 0.41587(18) 0.2115(4) 0.74621(15) 0.0183(6) Uani 1 1 d . . .
H7A H 0.4452 0.3402 0.7406 0.022 Uiso 1 1 calc R . .
H7B H 0.3575 0.2178 0.7164 0.022 Uiso 1 1 calc R . .
C8 C 0.33691(18) 0.2460(4) 0.86037(16) 0.0153(6) Uani 1 1 d . . .
C9 C 0.25653(19) 0.3381(5) 0.82152(17) 0.0217(6) Uani 1 1 d . . .
H9A H 0.2720 0.4189 0.7783 0.026 Uiso 1 1 calc R . .
H9B H 0.2292 0.4216 0.8582 0.026 Uiso 1 1 calc R . .
H9C H 0.2153 0.2347 0.8023 0.026 Uiso 1 1 calc R . .
S10 S 0.42536(5) -0.25392(11) 0.86305(4) 0.02177(18) Uani 1 1 d . . .
C10 C 0.32572(19) -0.2155(4) 0.89051(17) 0.0207(6) Uani 1 1 d . . .
N10 N 0.25588(17) -0.1890(4) 0.90852(16) 0.0287(6) Uani 1 1 d . . .
S20 S 0.56382(5) 0.34704(11) 0.91086(4) 0.02226(18) Uani 1 1 d . . .
C20 C 0.6696(2) 0.2971(4) 0.90366(17) 0.0229(7) Uani 1 1 d . . .
N20 N 0.74280(17) 0.2672(4) 0.89777(16) 0.0292(6) Uani 1 1 d . . .
Na1 Na 0.14036(7) -0.21293(17) 0.99382(7) 0.0218(3) Uani 1 1 d . . .
Cl1 Cl 0.03012(5) -0.04733(11) 1.11525(4) 0.02204(18) Uani 1 1 d . . .
O1 O -0.05791(15) 0.0290(4) 1.10520(13) 0.0373(6) Uani 1 1 d . . .
O2 O 0.06014(14) -0.0545(3) 1.19555(12) 0.0288(5) Uani 1 1 d . . .
O3 O 0.08752(15) 0.0755(3) 1.07506(13) 0.0327(5) Uani 1 1 d . . .
O4 O 0.03053(13) -0.2438(3) 1.08273(12) 0.0231(5) Uani 1 1 d . . .
O20 O 0.13223(16) -0.5462(3) 0.97358(14) 0.0254(5) Uani 1 1 d . . .
H20X H 0.172(3) -0.613(6) 0.993(2) 0.037(11) Uiso 1 1 d . . .
H20Y H 0.094(2) -0.626(6) 0.971(2) 0.030(11) 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 0.0119(2) 0.0166(2) 0.0124(2) 0.00045(15) 0.00268(14) 0.00163(15)
N1 0.0153(11) 0.0173(12) 0.0122(11) 0.0014(9) 0.0005(9) 0.0013(10)
N2 0.0135(11) 0.0206(13) 0.0129(11) 0.0009(10) 0.0029(9) 0.0018(10)
N3 0.0139(11) 0.0158(12) 0.0172(12) -0.0012(10) 0.0030(9) 0.0005(9)
N4 0.0149(11) 0.0179(12) 0.0126(11) -0.0011(10) 0.0027(9) -0.0021(10)
N5 0.0161(11) 0.0159(12) 0.0136(11) 0.0010(9) 0.0040(9) -0.0013(10)
C1 0.0134(13) 0.0145(14) 0.0161(14) 0.0003(11) 0.0018(11) 0.0008(11)
C2 0.0146(13) 0.0139(13) 0.0155(14) -0.0022(11) 0.0029(11) 0.0009(11)
C3 0.0148(13) 0.0138(14) 0.0158(14) -0.0018(11) 0.0030(11) -0.0032(11)
C4 0.0170(14) 0.0264(16) 0.0185(15) -0.0015(12) 0.0058(11) 0.0028(12)
C5 0.0188(14) 0.0248(16) 0.0131(14) -0.0001(12) 0.0026(11) -0.0004(12)
C6 0.0191(14) 0.0264(16) 0.0096(13) -0.0002(12) -0.0004(11) -0.0001(12)
C7 0.0177(14) 0.0240(15) 0.0130(14) 0.0040(12) 0.0000(11) 0.0006(12)
C8 0.0166(13) 0.0128(13) 0.0162(14) -0.0005(11) 0.0011(11) -0.0011(11)
C9 0.0207(15) 0.0241(16) 0.0195(15) 0.0000(13) -0.0014(12) 0.0054(13)
S10 0.0183(4) 0.0220(4) 0.0257(4) -0.0010(3) 0.0059(3) 0.0015(3)
C10 0.0237(16) 0.0192(15) 0.0193(15) 0.0007(12) 0.0032(12) -0.0019(13)
N10 0.0262(15) 0.0307(15) 0.0300(15) -0.0054(12) 0.0076(12) -0.0061(12)
S20 0.0181(4) 0.0217(4) 0.0271(4) -0.0012(3) 0.0030(3) 0.0009(3)
C20 0.0280(17) 0.0194(16) 0.0212(15) -0.0008(13) 0.0021(13) -0.0037(13)
N20 0.0194(14) 0.0347(16) 0.0336(16) -0.0093(13) 0.0033(11) -0.0033(12)
Na1 0.0188(6) 0.0254(6) 0.0218(6) -0.0020(5) 0.0049(5) 0.0010(5)
Cl1 0.0240(4) 0.0255(4) 0.0166(4) -0.0022(3) 0.0018(3) 0.0056(3)
O1 0.0319(13) 0.0558(16) 0.0233(12) -0.0071(11) -0.0012(10) 0.0215(12)
O2 0.0316(12) 0.0387(14) 0.0151(11) -0.0028(9) -0.0028(9) 0.0095(10)
O3 0.0431(14) 0.0272(13) 0.0281(12) 0.0025(10) 0.0056(11) -0.0067(11)
O4 0.0227(11) 0.0240(11) 0.0233(11) -0.0037(9) 0.0059(9) -0.0013(9)
O20 0.0182(12) 0.0221(12) 0.0355(14) 0.0000(10) 0.0010(10) 0.0001(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 N2 1.836(2) . y
Co1 N1 1.841(2) 3_657 y
Co1 N5 1.930(2) . y
Co1 N4 1.933(2) . y
Co1 S20 2.3117(9) . y
Co1 S10 2.3203(9) . y
N1 N2 1.322(3) . ?
N1 C1 1.333(3) . ?
N1 Co1 1.841(2) 3_657 ?
N2 C2 1.335(3) . ?
N3 C1 1.355(3) . ?
N3 C2 1.356(4) . ?
N4 C3 1.299(4) . ?
N4 C5 1.476(3) . ?
N5 C8 1.301(3) . ?
N5 C7 1.472(3) . ?
C1 C8 1.483(4) 3_657 ?
C2 C3 1.482(4) . ?
C3 C4 1.484(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.532(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.526(4) . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C1 1.483(4) 3_657 ?
C8 C9 1.484(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
S10 C10 1.665(3) . ?
C10 N10 1.159(4) . ?
N10 Na1 2.429(3) . ?
S20 C20 1.673(3) . ?
C20 N20 1.154(4) . ?
N20 Na1 2.500(3) 3_657 y
Na1 O20 2.287(3) . y
Na1 O1 2.389(3) 3_557 y
Na1 O4 2.409(2) . y
Na1 N20 2.500(3) 3_657 ?
Na1 O3 2.591(3) . y
Na1 Cl1 3.0526(13) . ?
Cl1 O2 1.433(2) . ?
Cl1 O1 1.439(2) . ?
Cl1 O3 1.443(2) . ?
Cl1 O4 1.447(2) . ?
O1 Na1 2.389(3) 3_557 ?
O20 H20X 0.81(4) . ?
O20 H20Y 0.79(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 94.62(10) . 3_657 y
N2 Co1 N5 174.46(10) . . y
N1 Co1 N5 79.89(10) 3_657 . y
N2 Co1 N4 80.01(10) . . y
N1 Co1 N4 174.61(10) 3_657 . y
N5 Co1 N4 105.48(10) . . y
N2 Co1 S20 93.23(8) . . y
N1 Co1 S20 88.65(8) 3_657 . y
N5 Co1 S20 87.48(7) . . y
N4 Co1 S20 91.16(7) . . y
N2 Co1 S10 89.76(8) . . y
N1 Co1 S10 94.11(8) 3_657 . y
N5 Co1 S10 89.84(7) . . y
N4 Co1 S10 86.39(7) . . y
S20 Co1 S10 175.76(3) . . y
N2 N1 C1 106.9(2) . . ?
N2 N1 Co1 132.74(18) . 3_657 ?
C1 N1 Co1 120.37(19) . 3_657 ?
N1 N2 C2 107.0(2) . . ?
N1 N2 Co1 132.63(18) . . ?
C2 N2 Co1 120.38(19) . . ?
C1 N3 C2 101.4(2) . . ?
C3 N4 C5 124.2(2) . . ?
C3 N4 Co1 117.68(19) . . ?
C5 N4 Co1 117.78(18) . . ?
C8 N5 C7 123.5(2) . . ?
C8 N5 Co1 117.93(19) . . ?
C7 N5 Co1 118.52(17) . . ?
N1 C1 N3 112.4(2) . . ?
N1 C1 C8 110.4(2) . 3_657 ?
N3 C1 C8 137.1(2) . 3_657 ?
N2 C2 N3 112.2(2) . . ?
N2 C2 C3 110.3(2) . . ?
N3 C2 C3 137.4(2) . . ?
N4 C3 C2 111.6(2) . . ?
N4 C3 C4 127.5(2) . . ?
C2 C3 C4 120.9(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 C6 112.4(2) . . ?
N4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C5 117.8(2) . . ?
C7 C6 H6B 107.9 . . ?
C5 C6 H6B 107.9 . . ?
C7 C6 H6A 107.9 . . ?
C5 C6 H6A 107.9 . . ?
H6B C6 H6A 107.2 . . ?
N5 C7 C6 113.2(2) . . ?
N5 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N5 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N5 C8 C1 111.3(2) . 3_657 ?
N5 C8 C9 126.9(3) . . ?
C1 C8 C9 121.7(2) 3_657 . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 S10 Co1 102.54(11) . . ?
N10 C10 S10 179.0(3) . . ?
C10 N10 Na1 154.8(3) . . ?
C20 S20 Co1 103.94(11) . . ?
N20 C20 S20 178.2(3) . . ?
C20 N20 Na1 126.0(2) . 3_657 ?
O20 Na1 O1 112.73(10) . 3_557 y
O20 Na1 O4 89.04(9) . . y
O1 Na1 O4 99.13(9) 3_557 . y
O20 Na1 N10 90.16(10) . . y
O1 Na1 N10 83.49(10) 3_557 . y
O4 Na1 N10 177.37(10) . . y
O20 Na1 N20 89.75(10) . 3_657 y
O1 Na1 N20 155.84(11) 3_557 3_657 y
O4 Na1 N20 89.59(9) . 3_657 y
N10 Na1 N20 87.91(10) . 3_657 y
O20 Na1 O3 144.49(9) . . y
O1 Na1 O3 80.28(8) 3_557 . y
O4 Na1 O3 55.70(7) . . y
N10 Na1 O3 124.87(10) . . y
N20 Na1 O3 86.31(9) 3_657 . y
O20 Na1 Cl1 116.41(8) . . ?
O1 Na1 Cl1 91.24(7) 3_557 . ?
O4 Na1 Cl1 27.66(5) . . ?
N10 Na1 Cl1 152.68(8) . . ?
N20 Na1 Cl1 86.11(7) 3_657 . ?
O3 Na1 Cl1 28.13(5) . . ?
O2 Cl1 O1 109.73(13) . . ?
O2 Cl1 O3 110.09(14) . . ?
O1 Cl1 O3 110.04(15) . . ?
O2 Cl1 O4 109.85(13) . . ?
O1 Cl1 O4 108.84(14) . . ?
O3 Cl1 O4 108.25(13) . . ?
O2 Cl1 Na1 121.43(10) . . ?
O1 Cl1 Na1 128.60(10) . . ?
O3 Cl1 Na1 57.87(10) . . ?
O4 Cl1 Na1 50.60(9) . . ?
Cl1 O1 Na1 134.25(15) . 3_557 ?
Cl1 O3 Na1 94.00(11) . . ?
Cl1 O4 Na1 101.74(11) . . ?
Na1 O20 H20X 117(3) . . ?
Na1 O20 H20Y 135(3) . . ?
H20X O20 H20Y 100(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C2 1.2(3) . . . . ?
Co1 N1 N2 C2 179.5(2) 3_657 . . . ?
C1 N1 N2 Co1 -178.8(2) . . . . ?
Co1 N1 N2 Co1 -0.6(4) 3_657 . . . ?
N1 Co1 N2 N1 0.4(3) 3_657 . . . ?
N5 Co1 N2 N1 -7.8(12) . . . . ?
N4 Co1 N2 N1 179.9(3) . . . . ?
S20 Co1 N2 N1 89.3(3) . . . . ?
S10 Co1 N2 N1 -93.7(3) . . . . ?
N1 Co1 N2 C2 -179.6(2) 3_657 . . . ?
N5 Co1 N2 C2 172.1(10) . . . . ?
N4 Co1 N2 C2 -0.1(2) . . . . ?
S20 Co1 N2 C2 -90.7(2) . . . . ?
S10 Co1 N2 C2 86.3(2) . . . . ?
N2 Co1 N4 C3 0.0(2) . . . . ?
N1 Co1 N4 C3 5.1(12) 3_657 . . . ?
N5 Co1 N4 C3 -179.2(2) . . . . ?
S20 Co1 N4 C3 93.1(2) . . . . ?
S10 Co1 N4 C3 -90.4(2) . . . . ?
N2 Co1 N4 C5 -173.6(2) . . . . ?
N1 Co1 N4 C5 -168.5(10) 3_657 . . . ?
N5 Co1 N4 C5 7.2(2) . . . . ?
S20 Co1 N4 C5 -80.52(19) . . . . ?
S10 Co1 N4 C5 96.01(19) . . . . ?
N2 Co1 N5 C8 6.1(12) . . . . ?
N1 Co1 N5 C8 -2.3(2) 3_657 . . . ?
N4 Co1 N5 C8 178.1(2) . . . . ?
S20 Co1 N5 C8 -91.4(2) . . . . ?
S10 Co1 N5 C8 91.9(2) . . . . ?
N2 Co1 N5 C7 -176.9(10) . . . . ?
N1 Co1 N5 C7 174.7(2) 3_657 . . . ?
N4 Co1 N5 C7 -4.9(2) . . . . ?
S20 Co1 N5 C7 85.61(19) . . . . ?
S10 Co1 N5 C7 -91.11(19) . . . . ?
N2 N1 C1 N3 -1.0(3) . . . . ?
Co1 N1 C1 N3 -179.47(18) 3_657 . . . ?
N2 N1 C1 C8 177.8(2) . . . 3_657 ?
Co1 N1 C1 C8 -0.7(3) 3_657 . . 3_657 ?
C2 N3 C1 N1 0.3(3) . . . . ?
C2 N3 C1 C8 -178.0(3) . . . 3_657 ?
N1 N2 C2 N3 -1.1(3) . . . . ?
Co1 N2 C2 N3 178.91(18) . . . . ?
N1 N2 C2 C3 -179.9(2) . . . . ?
Co1 N2 C2 C3 0.2(3) . . . . ?
C1 N3 C2 N2 0.5(3) . . . . ?
C1 N3 C2 C3 178.8(3) . . . . ?
C5 N4 C3 C2 173.2(2) . . . . ?
Co1 N4 C3 C2 0.1(3) . . . . ?
C5 N4 C3 C4 -4.2(4) . . . . ?
Co1 N4 C3 C4 -177.4(2) . . . . ?
N2 C2 C3 N4 -0.1(3) . . . . ?
N3 C2 C3 N4 -178.4(3) . . . . ?
N2 C2 C3 C4 177.5(2) . . . . ?
N3 C2 C3 C4 -0.8(5) . . . . ?
C3 N4 C5 C6 152.0(3) . . . . ?
Co1 N4 C5 C6 -34.8(3) . . . . ?
N4 C5 C6 C7 69.4(3) . . . . ?
C8 N5 C7 C6 -152.6(3) . . . . ?
Co1 N5 C7 C6 30.6(3) . . . . ?
C5 C6 C7 N5 -67.0(3) . . . . ?
C7 N5 C8 C1 -173.7(2) . . . 3_657 ?
Co1 N5 C8 C1 3.2(3) . . . 3_657 ?
C7 N5 C8 C9 8.8(4) . . . . ?
Co1 N5 C8 C9 -174.4(2) . . . . ?
N2 Co1 S10 C10 117.93(13) . . . . ?
N1 Co1 S10 C10 23.32(13) 3_657 . . . ?
N5 Co1 S10 C10 -56.54(12) . . . . ?
N4 Co1 S10 C10 -162.06(13) . . . . ?
S20 Co1 S10 C10 -107.2(4) . . . . ?
Co1 S10 C10 N10 114(17) . . . . ?
S10 C10 N10 Na1 147(16) . . . . ?
N2 Co1 S20 C20 48.09(13) . . . . ?
N1 Co1 S20 C20 142.64(13) 3_657 . . . ?
N5 Co1 S20 C20 -137.42(13) . . . . ?
N4 Co1 S20 C20 -31.97(13) . . . . ?
S10 Co1 S20 C20 -86.7(4) . . . . ?
Co1 S20 C20 N20 144(10) . . . . ?
S20 C20 N20 Na1 119(10) . . . 3_657 ?
C10 N10 Na1 O20 -68.0(6) . . . . ?
C10 N10 Na1 O1 179.2(6) . . . 3_557 ?
C10 N10 Na1 O4 4(3) . . . . ?
C10 N10 Na1 N20 21.8(6) . . . 3_657 ?
C10 N10 Na1 O3 105.8(6) . . . . ?
C10 N10 Na1 Cl1 99.2(6) . . . . ?
O20 Na1 Cl1 O2 81.98(15) . . . . ?
O1 Na1 Cl1 O2 -161.77(14) 3_557 . . . ?
O4 Na1 Cl1 O2 90.75(17) . . . . ?
N10 Na1 Cl1 O2 -83.6(2) . . . . ?
N20 Na1 Cl1 O2 -5.81(14) 3_657 . . . ?
O3 Na1 Cl1 O2 -95.26(17) . . . . ?
O20 Na1 Cl1 O1 -91.82(17) . . . . ?
O1 Na1 Cl1 O1 24.4(2) 3_557 . . . ?
O4 Na1 Cl1 O1 -83.05(19) . . . . ?
N10 Na1 Cl1 O1 102.6(2) . . . . ?
N20 Na1 Cl1 O1 -179.61(16) 3_657 . . . ?
O3 Na1 Cl1 O1 90.94(19) . . . . ?
O20 Na1 Cl1 O3 177.23(14) . . . . ?
O1 Na1 Cl1 O3 -66.51(13) 3_557 . . . ?
O4 Na1 Cl1 O3 -174.00(16) . . . . ?
N10 Na1 Cl1 O3 11.7(2) . . . . ?
N20 Na1 Cl1 O3 89.45(13) 3_657 . . . ?
O20 Na1 Cl1 O4 -8.77(13) . . . . ?
O1 Na1 Cl1 O4 107.48(13) 3_557 . . . ?
N10 Na1 Cl1 O4 -174.4(2) . . . . ?
N20 Na1 Cl1 O4 -96.56(13) 3_657 . . . ?
O3 Na1 Cl1 O4 174.00(16) . . . . ?
O2 Cl1 O1 Na1 150.36(19) . . . 3_557 ?
O3 Cl1 O1 Na1 29.1(3) . . . 3_557 ?
O4 Cl1 O1 Na1 -89.4(2) . . . 3_557 ?
Na1 Cl1 O1 Na1 -35.3(3) . . . 3_557 ?
O2 Cl1 O3 Na1 115.21(12) . . . . ?
O1 Cl1 O3 Na1 -123.72(12) . . . . ?
O4 Cl1 O3 Na1 -4.88(13) . . . . ?
O20 Na1 O3 Cl1 -4.3(2) . . . . ?
O1 Na1 O3 Cl1 111.52(12) 3_557 . . . ?
O4 Na1 O3 Cl1 3.37(9) . . . . ?
N10 Na1 O3 Cl1 -173.51(12) . . . . ?
N20 Na1 O3 Cl1 -88.65(12) 3_657 . . . ?
O2 Cl1 O4 Na1 -114.89(12) . . . . ?
O1 Cl1 O4 Na1 124.95(13) . . . . ?
O3 Cl1 O4 Na1 5.35(15) . . . . ?
O20 Na1 O4 Cl1 172.15(12) . . . . ?
O1 Na1 O4 Cl1 -74.97(12) 3_557 . . . ?
N10 Na1 O4 Cl1 100(2) . . . . ?
N20 Na1 O4 Cl1 82.39(12) 3_657 . . . ?
O3 Na1 O4 Cl1 -3.42(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O20 H20X N3 0.81(4) 2.19(4) 2.948(3) 157(4) 3_647
O20 H20Y O4 0.79(4) 2.22(4) 2.954(3) 153(4) 3_547

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.087