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

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#
#                 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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_5febb

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Coordination Polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 N8 O7 S3 Zn'
_chemical_formula_sum            'C20 H22 N8 O7 S3 Zn'
_chemical_formula_weight         648.01

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn
_symmetry_space_group_name_Hall  '-P 2n 2ab'
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                   24.636(3)
_cell_length_b                   9.2458(13)
_cell_length_c                   22.123(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5039.3(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7321
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.19

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2656
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8308
_exptl_absorpt_correction_T_max  0.9043
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26891
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4961
_reflns_number_gt                4246
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 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)+(0.0664P)²+4.8617P] 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         4961
_refine_ls_number_parameters     370
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_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
Zn1 Zn 0.431913(13) 0.51930(3) 1.019884(14) 0.01600(12) Uani 1 1 d . . .
S1 S 0.42750(3) 0.73345(7) 0.76995(3) 0.01654(17) Uani 1 1 d . . .
S2 S 0.53013(3) 0.67033(7) 1.10364(3) 0.01666(17) Uani 1 1 d . . .
S3 S 0.28474(3) 0.87144(8) 0.75129(4) 0.02409(19) Uani 1 1 d . . .
O1 O 0.51637(8) 0.58179(19) 1.04847(8) 0.0164(4) Uani 1 1 d . . .
O2 O 0.52928(9) 0.5740(2) 1.15657(8) 0.0230(5) Uani 1 1 d . . .
O3 O 0.58423(9) 0.7321(2) 1.09560(9) 0.0236(5) Uani 1 1 d . . .
O4 O 0.48900(8) 0.7834(2) 1.11052(9) 0.0224(4) Uani 1 1 d . . .
O5W O 0.39598(9) 0.6259(2) 1.09311(9) 0.0199(4) Uani 1 1 d D . .
H5W H 0.4170 0.6908 1.1058 0.030 Uiso 1 1 calc R . .
O6W O 0.35905(9) 0.4353(2) 0.98458(9) 0.0214(4) Uani 1 1 d D . .
H6W H 0.3423 0.5009 0.9661 0.032 Uiso 1 1 calc R . .
O7W O 0.43214(9) 0.6296(3) 0.22698(10) 0.0318(6) Uani 1 1 d D . .
N1 N 0.42500(9) 0.7039(3) 0.96656(10) 0.0169(5) Uani 1 1 d . . .
N2 N 0.42317(9) 0.8374(2) 0.88426(10) 0.0153(5) Uani 1 1 d . . .
N3 N 0.43614(9) 0.1900(2) 1.15200(10) 0.0154(5) Uani 1 1 d . . .
N4 N 0.43720(9) 0.3335(2) 1.07262(10) 0.0169(5) Uani 1 1 d . . .
N5 N 0.28729(11) 0.6086(3) 0.92111(12) 0.0313(6) Uani 1 1 d . . .
N6 N 0.24410(9) 0.7272(3) 0.84928(11) 0.0199(5) Uani 1 1 d . . .
N7 N 0.25690(10) 1.0585(3) 0.66114(10) 0.0205(5) Uani 1 1 d . . .
N8 N 0.30640(11) 1.2050(3) 0.60473(12) 0.0268(6) Uani 1 1 d . . .
C1 C 0.43191(11) 0.7038(3) 0.90758(13) 0.0173(6) Uani 1 1 d . . .
H1 H 0.4417 0.6213 0.8845 0.021 Uiso 1 1 calc R . .
C2 C 0.41107(12) 0.8440(3) 0.98146(12) 0.0203(6) Uani 1 1 d . . .
H2 H 0.4033 0.8768 1.0212 0.024 Uiso 1 1 calc R . .
C3 C 0.41014(12) 0.9279(3) 0.93134(12) 0.0188(6) Uani 1 1 d . . .
H3 H 0.4022 1.0283 0.9292 0.023 Uiso 1 1 calc R . .
C4 C 0.42637(10) 0.8732(3) 0.82215(11) 0.0144(5) Uani 1 1 d . . .
C5 C 0.42903(11) 1.0049(3) 0.79674(13) 0.0174(6) Uani 1 1 d . . .
H5 H 0.4290 1.0928 0.8189 0.021 Uiso 1 1 calc R . .
C6 C 0.43198(11) 0.9969(3) 0.73213(12) 0.0170(6) Uani 1 1 d . . .
H6 H 0.4341 1.0790 0.7064 0.020 Uiso 1 1 calc R . .
C7 C 0.43134(10) 0.8592(3) 0.71213(12) 0.0154(6) Uani 1 1 d . . .
C8 C 0.43042(11) 0.3275(3) 1.13195(12) 0.0162(6) Uani 1 1 d . . .
H8 H 0.4226 0.4084 1.1570 0.019 Uiso 1 1 calc R . .
C9 C 0.44825(12) 0.1041(3) 1.10228(12) 0.0202(6) Uani 1 1 d . . .
H9 H 0.4552 0.0031 1.1021 0.024 Uiso 1 1 calc R . .
C10 C 0.44818(12) 0.1942(3) 1.05406(12) 0.0190(6) Uani 1 1 d . . .
H10 H 0.4547 0.1657 1.0135 0.023 Uiso 1 1 calc R . .
C11 C 0.29206(13) 0.6977(4) 0.87597(16) 0.0367(8) Uani 1 1 d . . .
H11 H 0.3257 0.7376 0.8632 0.044 Uiso 1 1 calc R . .
C12 C 0.23324(13) 0.5779(4) 0.92451(15) 0.0303(7) Uani 1 1 d . . .
H12 H 0.2170 0.5154 0.9534 0.036 Uiso 1 1 calc R . .
C13 C 0.20625(13) 0.6499(4) 0.88062(16) 0.0357(8) Uani 1 1 d . . .
H13 H 0.1683 0.6472 0.8731 0.043 Uiso 1 1 calc R . .
C14 C 0.23349(12) 0.8213(3) 0.80086(13) 0.0209(6) Uani 1 1 d . . .
C15 C 0.18531(13) 0.8805(4) 0.78631(15) 0.0285(7) Uani 1 1 d . . .
H15 H 0.1527 0.8635 0.8081 0.034 Uiso 1 1 calc R . .
C16 C 0.18884(13) 0.9712(4) 0.73460(15) 0.0287(7) Uani 1 1 d . . .
H16 H 0.1587 1.0213 0.7179 0.034 Uiso 1 1 calc R . .
C17 C 0.23934(12) 0.9787(3) 0.71192(14) 0.0212(6) Uani 1 1 d . . .
C18 C 0.30373(13) 1.1348(3) 0.65624(14) 0.0259(7) Uani 1 1 d . . .
H18 H 0.3312 1.1372 0.6864 0.031 Uiso 1 1 calc R . .
C19 C 0.22740(13) 1.0844(3) 0.60922(14) 0.0266(7) Uani 1 1 d . . .
H19 H 0.1925 1.0472 0.5994 0.032 Uiso 1 1 calc R . .
C20 C 0.25843(13) 1.1737(3) 0.57503(14) 0.0264(7) Uani 1 1 d . . .
H20 H 0.2486 1.2095 0.5363 0.032 Uiso 1 1 calc R . .
H5W1 H 0.3659(10) 0.672(3) 1.0939(15) 0.032(10) Uiso 1 1 d D . .
H6W1 H 0.3687(13) 0.378(3) 0.9590(12) 0.027(9) Uiso 1 1 d D . .
H1W1 H 0.4619(11) 0.624(4) 0.2026(14) 0.048(12) Uiso 1 1 d D . .
H2W1 H 0.444(2) 0.656(7) 0.2638(12) 0.10(2) Uiso 1 1 d D . .


_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
Zn1 N4 2.080(2) . ?
Zn1 N1 2.082(2) . ?
Zn1 O5W 2.0928(19) . ?
Zn1 O6W 2.106(2) . ?
Zn1 O1 2.1872(19) 5_667 ?
Zn1 O1 2.2500(19) . ?
S1 C7 1.731(3) . ?
S1 C4 1.734(3) . ?
S2 O3 1.461(2) . ?
S2 O4 1.464(2) . ?
S2 O2 1.471(2) . ?
S2 O1 1.5084(19) . ?
S3 C17 1.730(3) . ?
S3 C14 1.736(3) . ?
O1 Zn1 2.1872(19) 5_667 ?
O5W H5W 0.8400 . ?
O5W H5W1 0.856(18) . ?
O6W H6W 0.8400 . ?
O6W H6W1 0.813(18) . ?
O7W H1W1 0.911(18) . ?
O7W H2W1 0.900(19) . ?
N1 C1 1.316(4) . ?
N1 C2 1.380(4) . ?
N2 C1 1.355(4) . ?
N2 C3 1.374(3) . ?
N2 C4 1.416(3) . ?
N3 C8 1.354(4) . ?
N3 C9 1.389(4) . ?
N3 C7 1.411(3) 7_566 ?
N4 C8 1.324(4) . ?
N4 C10 1.379(4) . ?
N5 C11 1.300(4) . ?
N5 C12 1.363(4) . ?
N6 C11 1.349(4) . ?
N6 C13 1.364(4) . ?
N6 C14 1.404(4) . ?
N7 C18 1.357(4) . ?
N7 C19 1.380(4) . ?
N7 C17 1.412(4) . ?
N8 C18 1.313(4) . ?
N8 C20 1.383(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.354(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.342(4) . ?
C5 C6 1.433(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.348(4) . ?
C6 H6 0.9500 . ?
C7 N3 1.411(3) 7_565 ?
C8 H8 0.9500 . ?
C9 C10 1.353(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.352(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.346(4) . ?
C15 C16 1.421(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.343(4) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.356(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

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
N4 Zn1 N1 178.81(9) . . ?
N4 Zn1 O5W 88.92(8) . . ?
N1 Zn1 O5W 91.02(8) . . ?
N4 Zn1 O6W 87.53(9) . . ?
N1 Zn1 O6W 91.29(9) . . ?
O5W Zn1 O6W 95.75(8) . . ?
N4 Zn1 O1 89.91(8) . 5_667 ?
N1 Zn1 O1 90.36(8) . 5_667 ?
O5W Zn1 O1 169.39(8) . 5_667 ?
O6W Zn1 O1 94.73(8) . 5_667 ?
N4 Zn1 O1 89.80(8) . . ?
N1 Zn1 O1 91.39(8) . . ?
O5W Zn1 O1 93.02(7) . . ?
O6W Zn1 O1 170.78(8) . . ?
O1 Zn1 O1 76.43(7) 5_667 . ?
C7 S1 C4 89.58(13) . . ?
O3 S2 O4 111.41(12) . . ?
O3 S2 O2 110.27(12) . . ?
O4 S2 O2 109.87(12) . . ?
O3 S2 O1 108.58(11) . . ?
O4 S2 O1 108.43(11) . . ?
O2 S2 O1 108.19(11) . . ?
C17 S3 C14 90.05(14) . . ?
S2 O1 Zn1 131.34(11) . 5_667 ?
S2 O1 Zn1 125.07(11) . . ?
Zn1 O1 Zn1 103.57(7) 5_667 . ?
Zn1 O5W H5W 109.5 . . ?
Zn1 O5W H5W1 128(2) . . ?
H5W O5W H5W1 99.7 . . ?
Zn1 O6W H6W 109.5 . . ?
Zn1 O6W H6W1 105(2) . . ?
H6W O6W H6W1 106.1 . . ?
H1W1 O7W H2W1 107(3) . . ?
C1 N1 C2 105.7(2) . . ?
C1 N1 Zn1 123.42(19) . . ?
C2 N1 Zn1 130.88(19) . . ?
C1 N2 C3 107.7(2) . . ?
C1 N2 C4 125.0(2) . . ?
C3 N2 C4 127.3(2) . . ?
C8 N3 C9 107.4(2) . . ?
C8 N3 C7 127.1(2) . 7_566 ?
C9 N3 C7 125.5(2) . 7_566 ?
C8 N4 C10 106.3(2) . . ?
C8 N4 Zn1 125.64(19) . . ?
C10 N4 Zn1 128.06(18) . . ?
C11 N5 C12 105.2(3) . . ?
C11 N6 C13 105.7(3) . . ?
C11 N6 C14 128.5(3) . . ?
C13 N6 C14 125.8(3) . . ?
C18 N7 C19 106.9(2) . . ?
C18 N7 C17 126.6(2) . . ?
C19 N7 C17 126.3(3) . . ?
C18 N8 C20 105.4(3) . . ?
N1 C1 N2 110.9(2) . . ?
N1 C1 H1 124.6 . . ?
N2 C1 H1 124.6 . . ?
C3 C2 N1 110.3(2) . . ?
C3 C2 H2 124.9 . . ?
N1 C2 H2 124.9 . . ?
C2 C3 N2 105.5(2) . . ?
C2 C3 H3 127.2 . . ?
N2 C3 H3 127.2 . . ?
C5 C4 N2 128.4(2) . . ?
C5 C4 S1 113.3(2) . . ?
N2 C4 S1 118.2(2) . . ?
C4 C5 C6 111.9(2) . . ?
C4 C5 H5 124.0 . . ?
C6 C5 H5 124.0 . . ?
C7 C6 C5 112.0(3) . . ?
C7 C6 H6 124.0 . . ?
C5 C6 H6 124.0 . . ?
C6 C7 N3 127.8(3) . 7_565 ?
C6 C7 S1 113.1(2) . . ?
N3 C7 S1 119.0(2) 7_565 . ?
N4 C8 N3 110.6(2) . . ?
N4 C8 H8 124.7 . . ?
N3 C8 H8 124.7 . . ?
C10 C9 N3 105.8(2) . . ?
C10 C9 H9 127.1 . . ?
N3 C9 H9 127.1 . . ?
C9 C10 N4 109.9(2) . . ?
C9 C10 H10 125.1 . . ?
N4 C10 H10 125.1 . . ?
N5 C11 N6 112.7(3) . . ?
N5 C11 H11 123.7 . . ?
N6 C11 H11 123.7 . . ?
C13 C12 N5 109.8(3) . . ?
C13 C12 H12 125.1 . . ?
N5 C12 H12 125.1 . . ?
C12 C13 N6 106.7(3) . . ?
C12 C13 H13 126.7 . . ?
N6 C13 H13 126.7 . . ?
C15 C14 N6 126.8(3) . . ?
C15 C14 S3 112.4(2) . . ?
N6 C14 S3 120.8(2) . . ?
C14 C15 C16 112.2(3) . . ?
C14 C15 H15 123.9 . . ?
C16 C15 H15 123.9 . . ?
C17 C16 C15 112.8(3) . . ?
C17 C16 H16 123.6 . . ?
C15 C16 H16 123.6 . . ?
C16 C17 N7 127.4(3) . . ?
C16 C17 S3 112.4(2) . . ?
N7 C17 S3 120.1(2) . . ?
N8 C18 N7 111.7(3) . . ?
N8 C18 H18 124.2 . . ?
N7 C18 H18 124.2 . . ?
C20 C19 N7 105.8(3) . . ?
C20 C19 H19 127.1 . . ?
N7 C19 H19 127.1 . . ?
C19 C20 N8 110.2(3) . . ?
C19 C20 H20 124.9 . . ?
N8 C20 H20 124.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S2 O1 Zn1 22.15(18) . . . 5_667 ?
O4 S2 O1 Zn1 143.35(14) . . . 5_667 ?
O2 S2 O1 Zn1 -97.52(15) . . . 5_667 ?
O3 S2 O1 Zn1 -159.52(12) . . . . ?
O4 S2 O1 Zn1 -38.33(16) . . . . ?
O2 S2 O1 Zn1 80.80(15) . . . . ?
N4 Zn1 O1 S2 -88.75(13) . . . . ?
N1 Zn1 O1 S2 91.26(14) . . . . ?
O5W Zn1 O1 S2 0.16(13) . . . . ?
O6W Zn1 O1 S2 -161.9(4) . . . . ?
O1 Zn1 O1 S2 -178.71(18) 5_667 . . . ?
N4 Zn1 O1 Zn1 89.96(9) . . . 5_667 ?
N1 Zn1 O1 Zn1 -90.03(9) . . . 5_667 ?
O5W Zn1 O1 Zn1 178.87(8) . . . 5_667 ?
O6W Zn1 O1 Zn1 16.8(5) . . . 5_667 ?
O1 Zn1 O1 Zn1 0.0 5_667 . . 5_667 ?
N4 Zn1 N1 C1 -80(5) . . . . ?
O5W Zn1 N1 C1 -166.9(2) . . . . ?
O6W Zn1 N1 C1 -71.1(2) . . . . ?
O1 Zn1 N1 C1 23.6(2) 5_667 . . . ?
O1 Zn1 N1 C1 100.1(2) . . . . ?
N4 Zn1 N1 C2 98(4) . . . . ?
O5W Zn1 N1 C2 10.2(3) . . . . ?
O6W Zn1 N1 C2 106.0(3) . . . . ?
O1 Zn1 N1 C2 -159.3(3) 5_667 . . . ?
O1 Zn1 N1 C2 -82.9(3) . . . . ?
N1 Zn1 N4 C8 -101(4) . . . . ?
O5W Zn1 N4 C8 -13.6(2) . . . . ?
O6W Zn1 N4 C8 -109.4(2) . . . . ?
O1 Zn1 N4 C8 155.9(2) 5_667 . . . ?
O1 Zn1 N4 C8 79.4(2) . . . . ?
N1 Zn1 N4 C10 79(5) . . . . ?
O5W Zn1 N4 C10 166.4(2) . . . . ?
O6W Zn1 N4 C10 70.6(2) . . . . ?
O1 Zn1 N4 C10 -24.1(2) 5_667 . . . ?
O1 Zn1 N4 C10 -100.6(2) . . . . ?
C2 N1 C1 N2 0.2(3) . . . . ?
Zn1 N1 C1 N2 177.87(17) . . . . ?
C3 N2 C1 N1 0.3(3) . . . . ?
C4 N2 C1 N1 -178.8(2) . . . . ?
C1 N1 C2 C3 -0.6(3) . . . . ?
Zn1 N1 C2 C3 -178.0(2) . . . . ?
N1 C2 C3 N2 0.7(3) . . . . ?
C1 N2 C3 C2 -0.6(3) . . . . ?
C4 N2 C3 C2 178.5(3) . . . . ?
C1 N2 C4 C5 -165.5(3) . . . . ?
C3 N2 C4 C5 15.6(5) . . . . ?
C1 N2 C4 S1 14.2(4) . . . . ?
C3 N2 C4 S1 -164.8(2) . . . . ?
C7 S1 C4 C5 -0.3(2) . . . . ?
C7 S1 C4 N2 -180.0(2) . . . . ?
N2 C4 C5 C6 179.9(3) . . . . ?
S1 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 N3 -176.8(2) . . . 7_565 ?
C5 C6 C7 S1 -0.3(3) . . . . ?
C4 S1 C7 C6 0.3(2) . . . . ?
C4 S1 C7 N3 177.2(2) . . . 7_565 ?
C10 N4 C8 N3 -0.5(3) . . . . ?
Zn1 N4 C8 N3 179.47(17) . . . . ?
C9 N3 C8 N4 1.1(3) . . . . ?
C7 N3 C8 N4 -179.4(2) 7_566 . . . ?
C8 N3 C9 C10 -1.2(3) . . . . ?
C7 N3 C9 C10 179.3(3) 7_566 . . . ?
N3 C9 C10 N4 0.9(3) . . . . ?
C8 N4 C10 C9 -0.3(3) . . . . ?
Zn1 N4 C10 C9 179.7(2) . . . . ?
C12 N5 C11 N6 -0.2(4) . . . . ?
C13 N6 C11 N5 0.1(4) . . . . ?
C14 N6 C11 N5 177.9(3) . . . . ?
C11 N5 C12 C13 0.2(4) . . . . ?
N5 C12 C13 N6 -0.1(4) . . . . ?
C11 N6 C13 C12 0.0(4) . . . . ?
C14 N6 C13 C12 -177.9(3) . . . . ?
C11 N6 C14 C15 -159.4(4) . . . . ?
C13 N6 C14 C15 18.0(5) . . . . ?
C11 N6 C14 S3 21.6(4) . . . . ?
C13 N6 C14 S3 -161.1(3) . . . . ?
C17 S3 C14 C15 1.7(3) . . . . ?
C17 S3 C14 N6 -179.2(2) . . . . ?
N6 C14 C15 C16 179.8(3) . . . . ?
S3 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 N7 -180.0(3) . . . . ?
C15 C16 C17 S3 1.6(4) . . . . ?
C18 N7 C17 C16 139.1(4) . . . . ?
C19 N7 C17 C16 -34.6(5) . . . . ?
C18 N7 C17 S3 -42.7(4) . . . . ?
C19 N7 C17 S3 143.7(3) . . . . ?
C14 S3 C17 C16 -1.9(3) . . . . ?
C14 S3 C17 N7 179.6(2) . . . . ?
C20 N8 C18 N7 0.7(4) . . . . ?
C19 N7 C18 N8 -1.0(4) . . . . ?
C17 N7 C18 N8 -175.7(3) . . . . ?
C18 N7 C19 C20 0.9(3) . . . . ?
C17 N7 C19 C20 175.6(3) . . . . ?
N7 C19 C20 N8 -0.5(4) . . . . ?
C18 N8 C20 C19 -0.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.102
_database_code_depnum_ccdc_archive 'CCDC 980514'
#######################################################################
#
#                 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_20febb

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Coordination Polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 Mn N8 O7 S3'
_chemical_formula_sum            'C20 H22 Mn N8 O7 S3'
_chemical_formula_weight         637.58

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn
_symmetry_space_group_name_Hall  '-P 2n 2ab'
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                   24.729(5)
_cell_length_b                   9.3762(19)
_cell_length_c                   22.271(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5163.9(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3152
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.69

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9017
_exptl_absorpt_correction_T_max  0.9379
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27354
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5084
_reflns_number_gt                3635
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 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)+(0.0644P)²+1.7648P] 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         5084
_refine_ls_number_parameters     370
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1106
_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
Mn1 Mn 0.43211(2) 0.97997(6) 1.02088(2) 0.01917(16) Uani 1 1 d . . .
S1 S 0.42729(4) 0.75314(9) 0.77006(4) 0.0199(2) Uani 1 1 d . . .
S2 S 0.53124(4) 0.83574(9) 1.10525(4) 0.0205(2) Uani 1 1 d . . .
S3 S 0.28349(4) 0.62981(11) 0.75167(4) 0.0271(2) Uani 1 1 d . . .
O1 O 0.51657(9) 0.9205(2) 1.04979(10) 0.0201(5) Uani 1 1 d . . .
O2 O 0.49028(10) 0.7254(3) 1.11410(11) 0.0280(6) Uani 1 1 d . . .
O3 O 0.53163(11) 0.9342(3) 1.15683(11) 0.0282(6) Uani 1 1 d . . .
O4 O 0.58492(10) 0.7740(3) 1.09633(11) 0.0273(6) Uani 1 1 d . . .
O5W O 0.39320(10) 0.8754(3) 1.09592(11) 0.0256(6) Uani 1 1 d D . .
H5W H 0.4148 0.8218 1.1124 0.038 Uiso 1 1 calc R . .
O6W O 0.35677(10) 1.0631(3) 0.98325(12) 0.0247(6) Uani 1 1 d D . .
H6W H 0.3408 0.9990 0.9655 0.037 Uiso 1 1 calc R . .
O7W O 0.43337(12) 0.8872(4) 0.22515(14) 0.0396(8) Uani 1 1 d D . .
N1 N 0.42308(11) 0.7848(3) 0.96567(13) 0.0204(7) Uani 1 1 d . . .
N2 N 0.42211(11) 0.6521(3) 0.88380(12) 0.0188(6) Uani 1 1 d . . .
N3 N 0.43643(11) 1.3229(3) 1.15287(13) 0.0186(6) Uani 1 1 d . . .
N4 N 0.43643(11) 1.1788(3) 1.07478(12) 0.0203(7) Uani 1 1 d . . .
N5 N 0.28583(13) 0.8894(4) 0.92120(15) 0.0331(8) Uani 1 1 d . . .
N6 N 0.24357(11) 0.7711(3) 0.84965(13) 0.0223(7) Uani 1 1 d . . .
N7 N 0.25619(12) 0.4418(3) 0.66349(13) 0.0235(7) Uani 1 1 d . . .
N8 N 0.30562(13) 0.2975(3) 0.60703(14) 0.0301(8) Uani 1 1 d . . .
C1 C 0.43054(14) 0.7843(4) 0.90709(16) 0.0206(8) Uani 1 1 d . . .
H1 H 0.4403 0.8639 0.8846 0.025 Uiso 1 1 calc R . .
C2 C 0.40921(15) 0.6466(4) 0.98027(16) 0.0227(8) Uani 1 1 d . . .
H2 H 0.4011 0.6154 1.0189 0.027 Uiso 1 1 calc R . .
C3 C 0.40901(14) 0.5623(4) 0.93073(15) 0.0220(8) Uani 1 1 d . . .
H3 H 0.4017 0.4651 0.9288 0.026 Uiso 1 1 calc R . .
C4 C 0.42595(13) 0.6159(4) 0.82209(14) 0.0179(7) Uani 1 1 d . . .
C5 C 0.42894(14) 0.4855(4) 0.79664(16) 0.0216(8) Uani 1 1 d . . .
H5 H 0.4289 0.4007 0.8183 0.026 Uiso 1 1 calc R . .
C6 C 0.43218(13) 0.4925(4) 0.73280(15) 0.0194(8) Uani 1 1 d . . .
H6 H 0.4343 0.4130 0.7080 0.023 Uiso 1 1 calc R . .
C7 C 0.43187(13) 0.6281(4) 0.71271(15) 0.0191(8) Uani 1 1 d . . .
C8 C 0.42965(13) 1.1874(4) 1.13335(15) 0.0201(8) Uani 1 1 d . . .
H8 H 0.4213 1.1104 1.1580 0.024 Uiso 1 1 calc R . .
C9 C 0.44878(14) 1.4054(4) 1.10361(15) 0.0218(8) Uani 1 1 d . . .
H9 H 0.4560 1.5027 1.1031 0.026 Uiso 1 1 calc R . .
C10 C 0.44824(14) 1.3155(4) 1.05614(16) 0.0221(8) Uani 1 1 d . . .
H10 H 0.4549 1.3421 1.0166 0.027 Uiso 1 1 calc R . .
C11 C 0.29068(16) 0.7987(5) 0.8769(2) 0.0405(11) Uani 1 1 d . . .
H11 H 0.3234 0.7578 0.8656 0.049 Uiso 1 1 calc R . .
C12 C 0.23212(16) 0.9215(5) 0.92278(18) 0.0346(10) Uani 1 1 d . . .
H12 H 0.2160 0.9835 0.9500 0.041 Uiso 1 1 calc R . .
C13 C 0.20576(16) 0.8504(5) 0.87908(18) 0.0395(11) Uani 1 1 d . . .
H13 H 0.1690 0.8546 0.8707 0.047 Uiso 1 1 calc R . .
C14 C 0.23263(14) 0.6772(4) 0.80142(16) 0.0242(8) Uani 1 1 d . . .
C15 C 0.18482(15) 0.6161(4) 0.78802(17) 0.0303(9) Uani 1 1 d . . .
H15 H 0.1532 0.6311 0.8097 0.036 Uiso 1 1 calc R . .
C16 C 0.18833(15) 0.5263(4) 0.73699(17) 0.0303(9) Uani 1 1 d . . .
H16 H 0.1591 0.4761 0.7213 0.036 Uiso 1 1 calc R . .
C17 C 0.23822(15) 0.5214(4) 0.71377(17) 0.0238(8) Uani 1 1 d . . .
C18 C 0.30276(15) 0.3659(4) 0.65821(17) 0.0285(9) Uani 1 1 d . . .
H18 H 0.3295 0.3629 0.6875 0.034 Uiso 1 1 calc R . .
C19 C 0.22704(15) 0.4167(4) 0.61127(17) 0.0294(9) Uani 1 1 d . . .
H19 H 0.1933 0.4535 0.6013 0.035 Uiso 1 1 calc R . .
C20 C 0.25785(16) 0.3279(4) 0.57795(17) 0.0296(9) Uani 1 1 d . . .
H20 H 0.2481 0.2922 0.5405 0.035 Uiso 1 1 calc R . .
H5W1 H 0.3648(12) 0.823(4) 1.096(2) 0.050(14) Uiso 1 1 d D . .
H6W1 H 0.3684(17) 1.114(4) 0.9579(15) 0.040(14) Uiso 1 1 d D . .
H2W1 H 0.4620(14) 0.882(6) 0.204(2) 0.071(18) Uiso 1 1 d D . .
H1W1 H 0.446(2) 0.894(6) 0.2608(13) 0.08(2) Uiso 1 1 d D . .


_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
Mn1 O5W 2.163(3) . ?
Mn1 O6W 2.186(3) . ?
Mn1 N1 2.216(3) . ?
Mn1 N4 2.220(3) . ?
Mn1 O1 2.227(2) 5_677 ?
Mn1 O1 2.256(2) . ?
S1 C4 1.732(3) . ?
S1 C7 1.737(3) . ?
S2 O2 1.461(3) . ?
S2 O4 1.462(3) . ?
S2 O3 1.474(3) . ?
S2 O1 1.513(2) . ?
S3 C17 1.732(4) . ?
S3 C14 1.734(4) . ?
O1 Mn1 2.227(2) 5_677 ?
O5W H5W 0.8200 . ?
O5W H5W1 0.857(19) . ?
O6W H6W 0.8200 . ?
O6W H6W1 0.794(19) . ?
O7W H2W1 0.86(2) . ?
O7W H1W1 0.85(2) . ?
N1 C1 1.317(4) . ?
N1 C2 1.379(4) . ?
N2 C1 1.359(4) . ?
N2 C3 1.381(4) . ?
N2 C4 1.419(4) . ?
N3 C8 1.354(4) . ?
N3 C9 1.376(4) . ?
N3 C7 1.414(4) 7_576 ?
N4 C8 1.318(4) . ?
N4 C10 1.379(5) . ?
N5 C11 1.307(5) . ?
N5 C12 1.362(5) . ?
N6 C11 1.339(5) . ?
N6 C13 1.362(5) . ?
N6 C14 1.415(4) . ?
N7 C18 1.359(5) . ?
N7 C19 1.388(4) . ?
N7 C17 1.417(4) . ?
N8 C18 1.310(5) . ?
N8 C20 1.377(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.349(5) . ?
C5 C6 1.426(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.348(5) . ?
C6 H6 0.9300 . ?
C7 N3 1.414(4) 7_575 ?
C8 H8 0.9300 . ?
C9 C10 1.352(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.348(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.347(5) . ?
C15 C16 1.417(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.338(5) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.351(5) . ?
C19 H19 0.9300 . ?
C20 H20 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
O5W Mn1 O6W 94.51(10) . . ?
O5W Mn1 N1 90.55(11) . . ?
O6W Mn1 N1 89.75(10) . . ?
O5W Mn1 N4 89.10(10) . . ?
O6W Mn1 N4 87.08(10) . . ?
N1 Mn1 N4 176.77(11) . . ?
O5W Mn1 O1 171.67(9) . 5_677 ?
O6W Mn1 O1 93.74(10) . 5_677 ?
N1 Mn1 O1 90.65(10) . 5_677 ?
N4 Mn1 O1 90.16(10) . 5_677 ?
O5W Mn1 O1 94.55(9) . . ?
O6W Mn1 O1 170.59(10) . . ?
N1 Mn1 O1 92.72(10) . . ?
N4 Mn1 O1 90.51(10) . . ?
O1 Mn1 O1 77.16(9) 5_677 . ?
C4 S1 C7 89.54(17) . . ?
O2 S2 O4 111.58(15) . . ?
O2 S2 O3 110.04(15) . . ?
O4 S2 O3 110.36(16) . . ?
O2 S2 O1 108.40(14) . . ?
O4 S2 O1 108.35(14) . . ?
O3 S2 O1 108.01(14) . . ?
C17 S3 C14 89.60(18) . . ?
S2 O1 Mn1 131.35(14) . 5_677 ?
S2 O1 Mn1 125.80(13) . . ?
Mn1 O1 Mn1 102.84(9) 5_677 . ?
Mn1 O5W H5W 109.5 . . ?
Mn1 O5W H5W1 129(3) . . ?
H5W O5W H5W1 100.3 . . ?
Mn1 O6W H6W 109.5 . . ?
Mn1 O6W H6W1 100(3) . . ?
H6W O6W H6W1 105.9 . . ?
H2W1 O7W H1W1 103(5) . . ?
C1 N1 C2 105.4(3) . . ?
C1 N1 Mn1 122.6(2) . . ?
C2 N1 Mn1 132.1(2) . . ?
C1 N2 C3 107.7(3) . . ?
C1 N2 C4 125.3(3) . . ?
C3 N2 C4 127.1(3) . . ?
C8 N3 C9 107.4(3) . . ?
C8 N3 C7 126.7(3) . 7_576 ?
C9 N3 C7 125.9(3) . 7_576 ?
C8 N4 C10 105.6(3) . . ?
C8 N4 Mn1 125.5(2) . . ?
C10 N4 Mn1 128.9(2) . . ?
C11 N5 C12 104.7(3) . . ?
C11 N6 C13 105.9(3) . . ?
C11 N6 C14 129.1(3) . . ?
C13 N6 C14 125.0(3) . . ?
C18 N7 C19 106.2(3) . . ?
C18 N7 C17 127.6(3) . . ?
C19 N7 C17 126.0(3) . . ?
C18 N8 C20 105.2(3) . . ?
N1 C1 N2 111.1(3) . . ?
N1 C1 H1 124.5 . . ?
N2 C1 H1 124.5 . . ?
C3 C2 N1 110.9(3) . . ?
C3 C2 H2 124.6 . . ?
N1 C2 H2 124.6 . . ?
C2 C3 N2 105.0(3) . . ?
C2 C3 H3 127.5 . . ?
N2 C3 H3 127.5 . . ?
C5 C4 N2 128.9(3) . . ?
C5 C4 S1 113.0(3) . . ?
N2 C4 S1 118.1(3) . . ?
C4 C5 C6 112.4(3) . . ?
C4 C5 H5 123.8 . . ?
C6 C5 H5 123.8 . . ?
C7 C6 C5 112.0(3) . . ?
C7 C6 H6 124.0 . . ?
C5 C6 H6 124.0 . . ?
C6 C7 N3 128.2(3) . 7_575 ?
C6 C7 S1 113.1(3) . . ?
N3 C7 S1 118.6(3) 7_575 . ?
N4 C8 N3 111.1(3) . . ?
N4 C8 H8 124.5 . . ?
N3 C8 H8 124.5 . . ?
C10 C9 N3 105.7(3) . . ?
C10 C9 H9 127.1 . . ?
N3 C9 H9 127.1 . . ?
C9 C10 N4 110.2(3) . . ?
C9 C10 H10 124.9 . . ?
N4 C10 H10 124.9 . . ?
N5 C11 N6 112.8(4) . . ?
N5 C11 H11 123.6 . . ?
N6 C11 H11 123.6 . . ?
C13 C12 N5 110.1(4) . . ?
C13 C12 H12 125.0 . . ?
N5 C12 H12 125.0 . . ?
C12 C13 N6 106.6(4) . . ?
C12 C13 H13 126.7 . . ?
N6 C13 H13 126.7 . . ?
C15 C14 N6 126.9(3) . . ?
C15 C14 S3 112.7(3) . . ?
N6 C14 S3 120.4(3) . . ?
C14 C15 C16 112.1(3) . . ?
C14 C15 H15 123.9 . . ?
C16 C15 H15 123.9 . . ?
C17 C16 C15 112.7(3) . . ?
C17 C16 H16 123.6 . . ?
C15 C16 H16 123.6 . . ?
C16 C17 N7 127.8(3) . . ?
C16 C17 S3 112.8(3) . . ?
N7 C17 S3 119.4(3) . . ?
N8 C18 N7 112.2(3) . . ?
N8 C18 H18 123.9 . . ?
N7 C18 H18 123.9 . . ?
C20 C19 N7 105.8(3) . . ?
C20 C19 H19 127.1 . . ?
N7 C19 H19 127.1 . . ?
C19 C20 N8 110.7(3) . . ?
C19 C20 H20 124.7 . . ?
N8 C20 H20 124.7 . . ?

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
O2 S2 O1 Mn1 -144.32(18) . . . 5_677 ?
O4 S2 O1 Mn1 -23.1(2) . . . 5_677 ?
O3 S2 O1 Mn1 96.5(2) . . . 5_677 ?
O2 S2 O1 Mn1 37.2(2) . . . . ?
O4 S2 O1 Mn1 158.43(16) . . . . ?
O3 S2 O1 Mn1 -82.01(19) . . . . ?
O5W Mn1 O1 S2 -0.35(18) . . . . ?
O6W Mn1 O1 S2 163.8(5) . . . . ?
N1 Mn1 O1 S2 -91.12(17) . . . . ?
N4 Mn1 O1 S2 88.79(17) . . . . ?
O1 Mn1 O1 S2 178.8(2) 5_677 . . . ?
O5W Mn1 O1 Mn1 -179.18(10) . . . 5_677 ?
O6W Mn1 O1 Mn1 -15.0(6) . . . 5_677 ?
N1 Mn1 O1 Mn1 90.04(11) . . . 5_677 ?
N4 Mn1 O1 Mn1 -90.05(11) . . . 5_677 ?
O1 Mn1 O1 Mn1 0.0 5_677 . . 5_677 ?
O5W Mn1 N1 C1 166.8(3) . . . . ?
O6W Mn1 N1 C1 72.3(3) . . . . ?
N4 Mn1 N1 C1 83.0(19) . . . . ?
O1 Mn1 N1 C1 -21.5(3) 5_677 . . . ?
O1 Mn1 N1 C1 -98.7(3) . . . . ?
O5W Mn1 N1 C2 -12.4(3) . . . . ?
O6W Mn1 N1 C2 -106.9(3) . . . . ?
N4 Mn1 N1 C2 -96.2(19) . . . . ?
O1 Mn1 N1 C2 159.3(3) 5_677 . . . ?
O1 Mn1 N1 C2 82.2(3) . . . . ?
O5W Mn1 N4 C8 15.5(3) . . . . ?
O6W Mn1 N4 C8 110.1(3) . . . . ?
N1 Mn1 N4 C8 99.3(19) . . . . ?
O1 Mn1 N4 C8 -156.2(3) 5_677 . . . ?
O1 Mn1 N4 C8 -79.0(3) . . . . ?
O5W Mn1 N4 C10 -167.0(3) . . . . ?
O6W Mn1 N4 C10 -72.4(3) . . . . ?
N1 Mn1 N4 C10 -83.2(19) . . . . ?
O1 Mn1 N4 C10 21.3(3) 5_677 . . . ?
O1 Mn1 N4 C10 98.4(3) . . . . ?
C2 N1 C1 N2 -0.1(4) . . . . ?
Mn1 N1 C1 N2 -179.4(2) . . . . ?
C3 N2 C1 N1 -0.7(4) . . . . ?
C4 N2 C1 N1 178.9(3) . . . . ?
C1 N1 C2 C3 0.9(4) . . . . ?
Mn1 N1 C2 C3 -179.9(2) . . . . ?
N1 C2 C3 N2 -1.3(4) . . . . ?
C1 N2 C3 C2 1.2(4) . . . . ?
C4 N2 C3 C2 -178.4(3) . . . . ?
C1 N2 C4 C5 165.4(4) . . . . ?
C3 N2 C4 C5 -15.1(6) . . . . ?
C1 N2 C4 S1 -14.4(4) . . . . ?
C3 N2 C4 S1 165.1(3) . . . . ?
C7 S1 C4 C5 0.1(3) . . . . ?
C7 S1 C4 N2 -180.0(3) . . . . ?
N2 C4 C5 C6 179.8(3) . . . . ?
S1 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 N3 177.5(3) . . . 7_575 ?
C5 C6 C7 S1 -0.3(4) . . . . ?
C4 S1 C7 C6 0.1(3) . . . . ?
C4 S1 C7 N3 -177.9(3) . . . 7_575 ?
C10 N4 C8 N3 0.2(4) . . . . ?
Mn1 N4 C8 N3 178.1(2) . . . . ?
C9 N3 C8 N4 -0.6(4) . . . . ?
C7 N3 C8 N4 179.6(3) 7_576 . . . ?
C8 N3 C9 C10 0.7(4) . . . . ?
C7 N3 C9 C10 -179.4(3) 7_576 . . . ?
N3 C9 C10 N4 -0.7(4) . . . . ?
C8 N4 C10 C9 0.3(4) . . . . ?
Mn1 N4 C10 C9 -177.6(2) . . . . ?
C12 N5 C11 N6 0.4(5) . . . . ?
C13 N6 C11 N5 -0.1(5) . . . . ?
C14 N6 C11 N5 -178.4(3) . . . . ?
C11 N5 C12 C13 -0.5(5) . . . . ?
N5 C12 C13 N6 0.4(5) . . . . ?
C11 N6 C13 C12 -0.2(5) . . . . ?
C14 N6 C13 C12 178.2(3) . . . . ?
C11 N6 C14 C15 156.1(4) . . . . ?
C13 N6 C14 C15 -21.9(6) . . . . ?
C11 N6 C14 S3 -24.1(5) . . . . ?
C13 N6 C14 S3 157.9(3) . . . . ?
C17 S3 C14 C15 -1.5(3) . . . . ?
C17 S3 C14 N6 178.7(3) . . . . ?
N6 C14 C15 C16 -179.3(3) . . . . ?
S3 C14 C15 C16 0.9(4) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 N7 179.3(4) . . . . ?
C15 C16 C17 S3 -1.6(5) . . . . ?
C18 N7 C17 C16 -137.1(4) . . . . ?
C19 N7 C17 C16 37.2(6) . . . . ?
C18 N7 C17 S3 43.8(5) . . . . ?
C19 N7 C17 S3 -141.9(3) . . . . ?
C14 S3 C17 C16 1.7(3) . . . . ?
C14 S3 C17 N7 -179.0(3) . . . . ?
C20 N8 C18 N7 -1.3(4) . . . . ?
C19 N7 C18 N8 0.9(4) . . . . ?
C17 N7 C18 N8 176.2(3) . . . . ?
C18 N7 C19 C20 -0.1(4) . . . . ?
C17 N7 C19 C20 -175.4(3) . . . . ?
N7 C19 C20 N8 -0.7(5) . . . . ?
C18 N8 C20 C19 1.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 980513'
#######################################################################
#
#                 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_1julbm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Coordination Polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H8 Cd N4 O6 S2'
_chemical_formula_sum            'C10 H8 Cd N4 O6 S2'
_chemical_formula_weight         456.72

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-p 2ac 2ab'

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

_cell_length_a                   6.9658(7)
_cell_length_b                   18.5806(19)
_cell_length_c                   21.667(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2804.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4609
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8047
_exptl_absorpt_correction_T_max  0.8789
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15060
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.50
_reflns_number_total             2896
_reflns_number_gt                2425
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 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)+(0.0479P)²+38.1828P] where P=(Fo²+2Fc²)/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         2896
_refine_ls_number_parameters     208
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.174
_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
Cd1 Cd 0.10060(7) 0.22112(2) 0.45968(2) 0.01345(17) Uani 1 1 d . . .
S1 S 0.1260(2) 0.11855(9) 0.71736(7) 0.0178(4) Uani 1 1 d . . .
S2 S 0.0946(2) 0.30931(9) 0.59268(7) 0.0150(3) Uani 1 1 d . . .
O1 O -0.0462(7) 0.2722(2) 0.5506(2) 0.0180(10) Uani 1 1 d . . .
O2 O 0.1103(8) 0.2689(3) 0.6511(2) 0.0235(11) Uani 1 1 d . . .
O3 O 0.0235(7) 0.3824(3) 0.6055(2) 0.0217(10) Uani 1 1 d . . .
O4 O 0.2790(7) 0.3117(3) 0.5598(2) 0.0305(12) Uani 1 1 d . . .
O5W O 0.1449(7) 0.1470(3) 0.3725(2) 0.0225(11) Uani 1 1 d . . .
O6W O 0.0421(8) 0.7987(3) 0.7306(2) 0.0301(12) Uani 1 1 d . . .
N1 N 0.1421(8) 0.1241(3) 0.5186(2) 0.0156(11) Uani 1 1 d . . .
N2 N 0.1426(8) 0.0593(3) 0.6038(2) 0.0165(11) Uani 1 1 d . . .
N3 N 0.1133(8) 0.0904(3) 0.8394(2) 0.0149(11) Uani 1 1 d . . .
N4 N 0.1042(8) 0.1706(3) 0.9137(2) 0.0153(11) Uani 1 1 d . . .
C1 C 0.1081(15) 0.1232(4) 0.5772(3) 0.039(2) Uani 1 1 d . . .
H1 H 0.0630 0.1640 0.5994 0.046 Uiso 1 1 calc R . .
C2 C 0.204(2) 0.0581(6) 0.5083(5) 0.083(4) Uani 1 1 d U . .
H2 H 0.2413 0.0409 0.4688 0.100 Uiso 1 1 calc R . .
C3 C 0.209(2) 0.0182(6) 0.5595(5) 0.079(4) Uani 1 1 d U . .
H3 H 0.2515 -0.0301 0.5631 0.095 Uiso 1 1 calc R . .
C4 C 0.1283(10) 0.0456(4) 0.6674(3) 0.0172(13) Uani 1 1 d . . .
C5 C 0.1232(11) -0.0181(4) 0.6975(3) 0.0216(15) Uani 1 1 d . . .
H5 H 0.1263 -0.0635 0.6773 0.026 Uiso 1 1 calc R . .
C6 C 0.1127(10) -0.0096(4) 0.7625(3) 0.0193(14) Uani 1 1 d . . .
H6 H 0.1055 -0.0486 0.7908 0.023 Uiso 1 1 calc R . .
C7 C 0.1141(9) 0.0604(4) 0.7797(3) 0.0165(13) Uani 1 1 d . . .
C8 C 0.0904(11) 0.1602(4) 0.8547(3) 0.0259(16) Uani 1 1 d . . .
H8 H 0.0668 0.1975 0.8257 0.031 Uiso 1 1 calc R . .
C9 C 0.148(2) 0.0552(5) 0.8929(4) 0.065(3) Uani 1 1 d U . .
H9 H 0.1737 0.0053 0.8978 0.078 Uiso 1 1 calc R . .
C10 C 0.138(2) 0.1054(5) 0.9383(4) 0.065(3) Uani 1 1 d U . .
H10 H 0.1536 0.0959 0.9811 0.078 Uiso 1 1 calc R . .


_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
Cd1 N1 2.228(5) . ?
Cd1 N4 2.245(5) 7_565 ?
Cd1 O5W 2.358(5) . ?
Cd1 O4 2.360(5) 4_456 ?
Cd1 O1 2.414(4) . ?
Cd1 O1 2.474(5) 4_556 ?
S1 C7 1.732(7) . ?
S1 C4 1.735(6) . ?
S2 O4 1.469(5) . ?
S2 O3 1.472(5) . ?
S2 O2 1.476(5) . ?
S2 O1 1.506(5) . ?
O1 Cd1 2.474(5) 4_456 ?
O4 Cd1 2.360(5) 4_556 ?
N1 C1 1.292(9) . ?
N1 C2 1.319(11) . ?
N2 C3 1.310(11) . ?
N2 C1 1.342(9) . ?
N2 C4 1.405(8) . ?
N3 C8 1.350(9) . ?
N3 C9 1.353(10) . ?
N3 C7 1.407(8) . ?
N4 C8 1.296(9) . ?
N4 C10 1.345(11) . ?
N4 Cd1 2.245(5) 7_566 ?
C1 H1 0.9500 . ?
C2 C3 1.334(14) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.351(9) . ?
C5 C6 1.420(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.354(9) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.358(13) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?

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 Cd1 N4 167.9(2) . 7_565 ?
N1 Cd1 O5W 88.27(18) . . ?
N4 Cd1 O5W 99.55(18) 7_565 . ?
N1 Cd1 O4 91.0(2) . 4_456 ?
N4 Cd1 O4 99.3(2) 7_565 4_456 ?
O5W Cd1 O4 80.22(18) . 4_456 ?
N1 Cd1 O1 84.57(17) . . ?
N4 Cd1 O1 90.85(17) 7_565 . ?
O5W Cd1 O1 159.87(16) . . ?
O4 Cd1 O1 81.12(18) 4_456 . ?
N1 Cd1 O1 87.88(18) . 4_556 ?
N4 Cd1 O1 84.48(17) 7_565 4_556 ?
O5W Cd1 O1 80.04(15) . 4_556 ?
O4 Cd1 O1 160.25(17) 4_456 4_556 ?
O1 Cd1 O1 118.36(13) . 4_556 ?
C7 S1 C4 90.0(3) . . ?
O4 S2 O3 111.0(3) . . ?
O4 S2 O2 111.5(3) . . ?
O3 S2 O2 109.4(3) . . ?
O4 S2 O1 106.8(3) . . ?
O3 S2 O1 108.5(3) . . ?
O2 S2 O1 109.5(3) . . ?
S2 O1 Cd1 113.5(3) . . ?
S2 O1 Cd1 132.8(3) . 4_456 ?
Cd1 O1 Cd1 111.57(18) . 4_456 ?
S2 O4 Cd1 155.4(3) . 4_556 ?
C1 N1 C2 102.4(7) . . ?
C1 N1 Cd1 123.4(5) . . ?
C2 N1 Cd1 134.3(6) . . ?
C3 N2 C1 105.3(7) . . ?
C3 N2 C4 129.6(7) . . ?
C1 N2 C4 124.7(6) . . ?
C8 N3 C9 105.9(6) . . ?
C8 N3 C7 127.4(6) . . ?
C9 N3 C7 126.6(6) . . ?
C8 N4 C10 105.7(6) . . ?
C8 N4 Cd1 124.8(5) . 7_566 ?
C10 N4 Cd1 129.2(5) . 7_566 ?
N1 C1 N2 113.6(7) . . ?
N1 C1 H1 123.2 . . ?
N2 C1 H1 123.2 . . ?
N1 C2 C3 112.6(9) . . ?
N1 C2 H2 123.7 . . ?
C3 C2 H2 123.7 . . ?
N2 C3 C2 106.0(8) . . ?
N2 C3 H3 127.0 . . ?
C2 C3 H3 127.0 . . ?
C5 C4 N2 129.4(6) . . ?
C5 C4 S1 112.5(5) . . ?
N2 C4 S1 118.1(5) . . ?
C4 C5 C6 112.5(6) . . ?
C4 C5 H5 123.7 . . ?
C6 C5 H5 123.7 . . ?
C7 C6 C5 112.3(6) . . ?
C7 C6 H6 123.8 . . ?
C5 C6 H6 123.8 . . ?
C6 C7 N3 129.3(6) . . ?
C6 C7 S1 112.6(5) . . ?
N3 C7 S1 118.1(5) . . ?
N4 C8 N3 112.2(6) . . ?
N4 C8 H8 123.9 . . ?
N3 C8 H8 123.9 . . ?
N3 C9 C10 106.3(8) . . ?
N3 C9 H9 126.9 . . ?
C10 C9 H9 126.9 . . ?
N4 C10 C9 109.9(8) . . ?
N4 C10 H10 125.1 . . ?
C9 C10 H10 125.1 . . ?

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
O4 S2 O1 Cd1 8.0(4) . . . . ?
O3 S2 O1 Cd1 127.8(3) . . . . ?
O2 S2 O1 Cd1 -112.8(3) . . . . ?
O4 S2 O1 Cd1 -153.3(3) . . . 4_456 ?
O3 S2 O1 Cd1 -33.6(4) . . . 4_456 ?
O2 S2 O1 Cd1 85.8(4) . . . 4_456 ?
N1 Cd1 O1 S2 88.5(3) . . . . ?
N4 Cd1 O1 S2 -80.3(3) 7_565 . . . ?
O5W Cd1 O1 S2 158.2(4) . . . . ?
O4 Cd1 O1 S2 -179.6(3) 4_456 . . . ?
O1 Cd1 O1 S2 3.90(19) 4_556 . . . ?
N1 Cd1 O1 Cd1 -106.1(2) . . . 4_456 ?
N4 Cd1 O1 Cd1 85.1(2) 7_565 . . 4_456 ?
O5W Cd1 O1 Cd1 -36.4(6) . . . 4_456 ?
O4 Cd1 O1 Cd1 -14.2(2) 4_456 . . 4_456 ?
O1 Cd1 O1 Cd1 169.3(2) 4_556 . . 4_456 ?
O3 S2 O4 Cd1 133.1(8) . . . 4_556 ?
O2 S2 O4 Cd1 10.8(10) . . . 4_556 ?
O1 S2 O4 Cd1 -108.8(9) . . . 4_556 ?
N4 Cd1 N1 C1 59.7(13) 7_565 . . . ?
O5W Cd1 N1 C1 -169.5(7) . . . . ?
O4 Cd1 N1 C1 -89.3(7) 4_456 . . . ?
O1 Cd1 N1 C1 -8.3(7) . . . . ?
O1 Cd1 N1 C1 110.5(7) 4_556 . . . ?
N4 Cd1 N1 C2 -118.7(14) 7_565 . . . ?
O5W Cd1 N1 C2 12.1(12) . . . . ?
O4 Cd1 N1 C2 92.3(12) 4_456 . . . ?
O1 Cd1 N1 C2 173.3(12) . . . . ?
O1 Cd1 N1 C2 -68.0(12) 4_556 . . . ?
C2 N1 C1 N2 -1.2(12) . . . . ?
Cd1 N1 C1 N2 180.0(5) . . . . ?
C3 N2 C1 N1 2.3(12) . . . . ?
C4 N2 C1 N1 175.9(7) . . . . ?
C1 N1 C2 C3 -0.4(17) . . . . ?
Cd1 N1 C2 C3 178.3(10) . . . . ?
C1 N2 C3 C2 -2.3(16) . . . . ?
C4 N2 C3 C2 -175.5(11) . . . . ?
N1 C2 C3 N2 2(2) . . . . ?
C3 N2 C4 C5 -22.1(15) . . . . ?
C1 N2 C4 C5 165.9(8) . . . . ?
C3 N2 C4 S1 154.9(11) . . . . ?
C1 N2 C4 S1 -17.1(10) . . . . ?
C7 S1 C4 C5 -0.9(6) . . . . ?
C7 S1 C4 N2 -178.4(5) . . . . ?
N2 C4 C5 C6 178.5(7) . . . . ?
S1 C4 C5 C6 1.4(8) . . . . ?
C4 C5 C6 C7 -1.3(9) . . . . ?
C5 C6 C7 N3 -177.3(6) . . . . ?
C5 C6 C7 S1 0.6(8) . . . . ?
C8 N3 C7 C6 -170.9(7) . . . . ?
C9 N3 C7 C6 13.7(13) . . . . ?
C8 N3 C7 S1 11.4(9) . . . . ?
C9 N3 C7 S1 -164.1(9) . . . . ?
C4 S1 C7 C6 0.1(6) . . . . ?
C4 S1 C7 N3 178.3(5) . . . . ?
C10 N4 C8 N3 0.3(10) . . . . ?
Cd1 N4 C8 N3 174.6(4) 7_566 . . . ?
C9 N3 C8 N4 -1.3(10) . . . . ?
C7 N3 C8 N4 -177.5(6) . . . . ?
C8 N3 C9 C10 1.8(13) . . . . ?
C7 N3 C9 C10 178.0(9) . . . . ?
C8 N4 C10 C9 0.9(14) . . . . ?
Cd1 N4 C10 C9 -173.1(8) 7_566 . . . ?
N3 C9 C10 N4 -1.7(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.004
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.205
_database_code_depnum_ccdc_archive 'CCDC 909607'
#######################################################################
#
#                 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_25julc
#TrackingRef '25julc.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'coordination Polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Co N8 O4 S3'
_chemical_formula_sum            'C20 H16 Co N8 O4 S3'
_chemical_formula_weight         587.52

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

_cell_length_a                   17.867(4)
_cell_length_b                   13.437(3)
_cell_length_c                   12.678(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.95(3)
_cell_angle_gamma                90.00
_cell_volume                     3039.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2073
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.90

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9237
_exptl_absorpt_correction_T_max  0.9457
_exptl_absorpt_process_details   ?

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8415
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.99
_reflns_number_total             2982
_reflns_number_gt                2359
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0938P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2982
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_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 0.0000 0.0000 0.0000 0.0183(2) Uani 1 2 d S . .
S1 S 0.22462(5) 0.33060(7) 0.27826(7) 0.0316(3) Uani 1 1 d . . .
S2 S 0.0000 0.11803(8) -0.2500 0.0223(3) Uani 1 2 d S . .
O1 O 0.00012(12) 0.05308(17) -0.15686(18) 0.0260(6) Uani 1 1 d . . .
O2 O 0.06794(17) 0.1792(2) -0.2473(2) 0.0419(7) Uani 1 1 d . . .
N1 N 0.05035(15) 0.1344(2) 0.0643(2) 0.0226(6) Uani 1 1 d . . .
N2 N 0.10612(16) 0.2389(2) 0.1747(2) 0.0258(6) Uani 1 1 d . . .
N3 N 0.27563(16) 0.3996(2) 0.4704(2) 0.0275(7) Uani 1 1 d . . .
N4 N -0.11145(15) 0.0471(2) 0.0168(2) 0.0220(6) Uani 1 1 d . . .
C1 C 0.07322(17) 0.1489(2) 0.1630(3) 0.0222(7) Uani 1 1 d . . .
H1 H 0.0676 0.1035 0.2174 0.027 Uiso 1 1 calc R . .
C2 C 0.0706(2) 0.2178(3) 0.0096(3) 0.0325(9) Uani 1 1 d . . .
H2 H 0.0622 0.2275 -0.0627 0.039 Uiso 1 1 calc R . .
C3 C 0.1049(2) 0.2839(3) 0.0773(3) 0.0377(10) Uani 1 1 d . . .
H3 H 0.1236 0.3464 0.0611 0.045 Uiso 1 1 calc R . .
C4 C 0.13573(18) 0.2799(2) 0.2717(3) 0.0224(7) Uani 1 1 d . . .
C5 C 0.1036(2) 0.2806(3) 0.3647(3) 0.0335(9) Uani 1 1 d . . .
H5 H 0.0557 0.2563 0.3744 0.040 Uiso 1 1 calc R . .
C6 C 0.1502(2) 0.3220(3) 0.4468(3) 0.0339(9) Uani 1 1 d . . .
H6 H 0.1370 0.3278 0.5165 0.041 Uiso 1 1 calc R . .
C7 C 0.21612(18) 0.3518(2) 0.4114(3) 0.0222(7) Uani 1 1 d . . .
C8 C 0.2690(2) 0.4486(3) 0.5649(3) 0.0361(10) Uani 1 1 d . . .
H8 H 0.2259 0.4571 0.6021 0.043 Uiso 1 1 calc R . .
C9 C -0.15241(17) 0.0969(2) -0.0552(3) 0.0223(7) Uani 1 1 d . . .
H9 H -0.1339 0.1255 -0.1153 0.027 Uiso 1 1 calc R . .
C10 C -0.1611(2) 0.0184(3) 0.0916(3) 0.0323(9) Uani 1 1 d . . .
H10 H -0.1480 -0.0185 0.1519 0.039 Uiso 1 1 calc R . .


_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 N4 2.111(3) . ?
Co1 N4 2.111(3) 5 ?
Co1 O1 2.113(2) . ?
Co1 O1 2.113(2) 5 ?
Co1 N1 2.158(3) . ?
Co1 N1 2.158(3) 5 ?
S1 C7 1.726(3) . ?
S1 C4 1.726(3) . ?
S2 O2 1.465(3) . ?
S2 O2 1.465(3) 2_554 ?
S2 O1 1.468(2) 2_554 ?
S2 O1 1.468(2) . ?
N1 C1 1.311(4) . ?
N1 C2 1.377(4) . ?
N2 C1 1.349(4) . ?
N2 C3 1.375(4) . ?
N2 C4 1.425(4) . ?
N3 C9 1.343(4) 8_556 ?
N3 C8 1.378(4) . ?
N3 C7 1.422(4) . ?
N4 C9 1.321(4) . ?
N4 C10 1.387(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.359(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.338(5) . ?
C5 C6 1.413(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.343(5) . ?
C6 H6 0.9300 . ?
C8 C10 1.353(5) 8_556 ?
C8 H8 0.9300 . ?
C9 N3 1.343(4) 8_455 ?
C9 H9 0.9300 . ?
C10 C8 1.353(5) 8_455 ?
C10 H10 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
N4 Co1 N4 180.0 . 5 ?
N4 Co1 O1 92.31(10) . . ?
N4 Co1 O1 87.69(10) 5 . ?
N4 Co1 O1 87.70(10) . 5 ?
N4 Co1 O1 92.31(10) 5 5 ?
O1 Co1 O1 180.0 . 5 ?
N4 Co1 N1 95.06(10) . . ?
N4 Co1 N1 84.94(10) 5 . ?
O1 Co1 N1 93.00(10) . . ?
O1 Co1 N1 87.00(10) 5 . ?
N4 Co1 N1 84.94(10) . 5 ?
N4 Co1 N1 95.06(10) 5 5 ?
O1 Co1 N1 87.00(10) . 5 ?
O1 Co1 N1 93.00(10) 5 5 ?
N1 Co1 N1 180.00(8) . 5 ?
C7 S1 C4 89.13(16) . . ?
O2 S2 O2 111.7(2) . 2_554 ?
O2 S2 O1 108.62(14) . 2_554 ?
O2 S2 O1 110.34(14) 2_554 2_554 ?
O2 S2 O1 110.34(14) . . ?
O2 S2 O1 108.63(14) 2_554 . ?
O1 S2 O1 107.1(2) 2_554 . ?
S2 O1 Co1 163.26(16) . . ?
C1 N1 C2 106.4(3) . . ?
C1 N1 Co1 126.0(2) . . ?
C2 N1 Co1 127.4(2) . . ?
C1 N2 C3 108.0(3) . . ?
C1 N2 C4 125.6(3) . . ?
C3 N2 C4 126.4(3) . . ?
C9 N3 C8 108.6(3) 8_556 . ?
C9 N3 C7 126.1(3) 8_556 . ?
C8 N3 C7 125.3(3) . . ?
C9 N4 C10 105.2(3) . . ?
C9 N4 Co1 125.0(2) . . ?
C10 N4 Co1 128.7(2) . . ?
N1 C1 N2 110.6(3) . . ?
N1 C1 H1 124.7 . . ?
N2 C1 H1 124.7 . . ?
C3 C2 N1 109.6(3) . . ?
C3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C2 C3 N2 105.4(3) . . ?
C2 C3 H3 127.3 . . ?
N2 C3 H3 127.3 . . ?
C5 C4 N2 127.3(3) . . ?
C5 C4 S1 113.0(2) . . ?
N2 C4 S1 119.6(3) . . ?
C4 C5 C6 112.8(3) . . ?
C4 C5 H5 123.6 . . ?
C6 C5 H5 123.6 . . ?
C7 C6 C5 111.4(3) . . ?
C7 C6 H6 124.3 . . ?
C5 C6 H6 124.3 . . ?
C6 C7 N3 127.1(3) . . ?
C6 C7 S1 113.6(2) . . ?
N3 C7 S1 119.2(3) . . ?
C10 C8 N3 104.8(3) 8_556 . ?
C10 C8 H8 127.6 8_556 . ?
N3 C8 H8 127.6 . . ?
N4 C9 N3 110.8(3) . 8_455 ?
N4 C9 H9 124.6 . . ?
N3 C9 H9 124.6 8_455 . ?
C8 C10 N4 110.6(3) 8_455 . ?
C8 C10 H10 124.7 8_455 . ?
N4 C10 H10 124.7 . . ?

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
O2 S2 O1 Co1 62.5(5) . . . . ?
O2 S2 O1 Co1 -60.3(5) 2_554 . . . ?
O1 S2 O1 Co1 -179.5(6) 2_554 . . . ?
N4 Co1 O1 S2 70.1(5) . . . . ?
N4 Co1 O1 S2 -109.9(5) 5 . . . ?
O1 Co1 O1 S2 -100(3) 5 . . . ?
N1 Co1 O1 S2 -25.1(5) . . . . ?
N1 Co1 O1 S2 154.9(5) 5 . . . ?
N4 Co1 N1 C1 94.0(3) . . . . ?
N4 Co1 N1 C1 -86.0(3) 5 . . . ?
O1 Co1 N1 C1 -173.4(3) . . . . ?
O1 Co1 N1 C1 6.6(3) 5 . . . ?
N1 Co1 N1 C1 -131(5) 5 . . . ?
N4 Co1 N1 C2 -92.0(3) . . . . ?
N4 Co1 N1 C2 88.0(3) 5 . . . ?
O1 Co1 N1 C2 0.6(3) . . . . ?
O1 Co1 N1 C2 -179.4(3) 5 . . . ?
N1 Co1 N1 C2 43(5) 5 . . . ?
N4 Co1 N4 C9 -18(12) 5 . . . ?
O1 Co1 N4 C9 -3.8(3) . . . . ?
O1 Co1 N4 C9 176.2(3) 5 . . . ?
N1 Co1 N4 C9 89.4(3) . . . . ?
N1 Co1 N4 C9 -90.6(3) 5 . . . ?
N4 Co1 N4 C10 149(12) 5 . . . ?
O1 Co1 N4 C10 162.8(3) . . . . ?
O1 Co1 N4 C10 -17.2(3) 5 . . . ?
N1 Co1 N4 C10 -104.0(3) . . . . ?
N1 Co1 N4 C10 76.0(3) 5 . . . ?
C2 N1 C1 N2 1.2(4) . . . . ?
Co1 N1 C1 N2 176.2(2) . . . . ?
C3 N2 C1 N1 -0.7(4) . . . . ?
C4 N2 C1 N1 178.4(3) . . . . ?
C1 N1 C2 C3 -1.2(4) . . . . ?
Co1 N1 C2 C3 -176.1(3) . . . . ?
N1 C2 C3 N2 0.7(4) . . . . ?
C1 N2 C3 C2 0.0(4) . . . . ?
C4 N2 C3 C2 -179.1(3) . . . . ?
C1 N2 C4 C5 -45.3(6) . . . . ?
C3 N2 C4 C5 133.7(4) . . . . ?
C1 N2 C4 S1 131.2(3) . . . . ?
C3 N2 C4 S1 -49.8(5) . . . . ?
C7 S1 C4 C5 0.2(3) . . . . ?
C7 S1 C4 N2 -176.8(3) . . . . ?
N2 C4 C5 C6 176.3(3) . . . . ?
S1 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C5 C6 C7 N3 177.8(3) . . . . ?
C5 C6 C7 S1 -0.3(4) . . . . ?
C9 N3 C7 C6 159.3(4) 8_556 . . . ?
C8 N3 C7 C6 -19.4(6) . . . . ?
C9 N3 C7 S1 -22.8(5) 8_556 . . . ?
C8 N3 C7 S1 158.6(3) . . . . ?
C4 S1 C7 C6 0.1(3) . . . . ?
C4 S1 C7 N3 -178.2(3) . . . . ?
C9 N3 C8 C10 1.0(4) 8_556 . . 8_556 ?
C7 N3 C8 C10 179.8(3) . . . 8_556 ?
C10 N4 C9 N3 -0.2(4) . . . 8_455 ?
Co1 N4 C9 N3 168.9(2) . . . 8_455 ?
C9 N4 C10 C8 -0.4(4) . . . 8_455 ?
Co1 N4 C10 C8 -169.1(3) . . . 8_455 ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.447 0.011 -0.043 953 280 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.109


_database_code_depnum_ccdc_archive 'CCDC 911463'
#######################################################################
#
#                 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_19octb

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'coordination Polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 N8 Ni O4 S3'
_chemical_formula_sum            'C20 H16 N8 Ni O4 S3'
_chemical_formula_weight         587.30

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'
Ni Ni 0.3393 1.1124 '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
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.711(4)
_cell_length_b                   13.498(3)
_cell_length_c                   12.670(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.83(3)
_cell_angle_gamma                90.00
_cell_volume                     3025.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2129
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.96

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.9326
_exptl_absorpt_correction_T_max  0.9739
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8379
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2981
_reflns_number_gt                2291
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 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)+(0.0967P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2981
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_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
Ni1 Ni 0.5000 0.0000 0.5000 0.0193(2) Uani 1 2 d S . .
S1 S 0.27346(6) 0.32572(8) 0.22265(8) 0.0322(3) Uani 1 1 d . . .
S2 S 0.5000 0.11645(9) 0.7500 0.0224(3) Uani 1 2 d S . .
O1 O 0.49927(13) 0.05202(18) 0.65631(18) 0.0238(6) Uani 1 1 d . . .
O2 O 0.43160(16) 0.1780(2) 0.7467(2) 0.0336(7) Uani 1 1 d . . .
N1 N 0.45049(17) 0.1310(2) 0.4381(2) 0.0236(7) Uani 1 1 d . . .
N2 N 0.39389(17) 0.2357(2) 0.3275(2) 0.0261(7) Uani 1 1 d . . .
N3 N 0.22397(17) 0.3978(2) 0.0315(2) 0.0280(7) Uani 1 1 d . . .
N4 N 0.61007(16) 0.0471(2) 0.4839(2) 0.0233(7) Uani 1 1 d . . .
C1 C 0.4270(2) 0.1460(3) 0.3389(3) 0.0248(8) Uani 1 1 d . . .
H1 H 0.4324 0.1010 0.2843 0.030 Uiso 1 1 calc R . .
C2 C 0.4312(3) 0.2143(3) 0.4924(3) 0.0374(10) Uani 1 1 d . . .
H2 H 0.4407 0.2241 0.5645 0.045 Uiso 1 1 calc R . .
C3 C 0.3963(3) 0.2805(3) 0.4254(3) 0.0373(10) Uani 1 1 d . . .
H3 H 0.3780 0.3428 0.4421 0.045 Uiso 1 1 calc R . .
C4 C 0.3643(2) 0.2768(3) 0.2298(3) 0.0266(8) Uani 1 1 d . . .
C5 C 0.3982(2) 0.2810(3) 0.1386(3) 0.0384(10) Uani 1 1 d . . .
H5 H 0.4475 0.2598 0.1299 0.046 Uiso 1 1 calc R . .
C6 C 0.3501(2) 0.3219(3) 0.0550(3) 0.0350(10) Uani 1 1 d . . .
H6 H 0.3639 0.3282 -0.0146 0.042 Uiso 1 1 calc R . .
C7 C 0.2824(2) 0.3501(3) 0.0897(3) 0.0270(8) Uani 1 1 d . . .
C8 C 0.2299(2) 0.4476(4) -0.0631(3) 0.0398(11) Uani 1 1 d . . .
H8 H 0.2735 0.4559 -0.1003 0.048 Uiso 1 1 calc R . .
C9 C 0.6606(2) 0.0184(3) 0.4093(3) 0.0347(10) Uani 1 1 d . . .
H9 H 0.6482 -0.0189 0.3492 0.042 Uiso 1 1 calc R . .
C10 C 0.6507(2) 0.0988(3) 0.5556(3) 0.0235(8) Uani 1 1 d . . .
H10 H 0.6312 0.1287 0.6146 0.028 Uiso 1 1 calc R . .


_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
Ni1 N4 2.070(3) 5_656 ?
Ni1 N4 2.070(3) . ?
Ni1 O1 2.102(2) . ?
Ni1 O1 2.102(2) 5_656 ?
Ni1 N1 2.108(3) . ?
Ni1 N1 2.108(3) 5_656 ?
S1 C7 1.731(4) . ?
S1 C4 1.737(4) . ?
S2 O2 1.468(3) . ?
S2 O2 1.468(3) 2_656 ?
S2 O1 1.471(2) 2_656 ?
S2 O1 1.471(2) . ?
N1 C1 1.320(5) . ?
N1 C2 1.371(5) . ?
N2 C1 1.349(5) . ?
N2 C3 1.379(5) . ?
N2 C4 1.431(4) . ?
N3 C10 1.348(5) 8_455 ?
N3 C8 1.383(5) . ?
N3 C7 1.398(5) . ?
N4 C10 1.330(4) . ?
N4 C9 1.388(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.360(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.329(6) . ?
C5 C6 1.436(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.352(5) . ?
C6 H6 0.9300 . ?
C8 C9 1.342(6) 8_455 ?
C8 H8 0.9300 . ?
C9 C8 1.342(6) 8_556 ?
C9 H9 0.9300 . ?
C10 N3 1.348(5) 8_556 ?
C10 H10 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
N4 Ni1 N4 180.00(5) 5_656 . ?
N4 Ni1 O1 87.70(11) 5_656 . ?
N4 Ni1 O1 92.30(11) . . ?
N4 Ni1 O1 92.30(11) 5_656 5_656 ?
N4 Ni1 O1 87.70(11) . 5_656 ?
O1 Ni1 O1 180.0 . 5_656 ?
N4 Ni1 N1 85.29(12) 5_656 . ?
N4 Ni1 N1 94.71(12) . . ?
O1 Ni1 N1 92.79(11) . . ?
O1 Ni1 N1 87.21(11) 5_656 . ?
N4 Ni1 N1 94.71(12) 5_656 5_656 ?
N4 Ni1 N1 85.29(12) . 5_656 ?
O1 Ni1 N1 87.21(11) . 5_656 ?
O1 Ni1 N1 92.79(11) 5_656 5_656 ?
N1 Ni1 N1 180.0 . 5_656 ?
C7 S1 C4 89.63(18) . . ?
O2 S2 O2 111.0(2) . 2_656 ?
O2 S2 O1 109.39(14) . 2_656 ?
O2 S2 O1 109.72(15) 2_656 2_656 ?
O2 S2 O1 109.72(15) . . ?
O2 S2 O1 109.39(14) 2_656 . ?
O1 S2 O1 107.5(2) 2_656 . ?
S2 O1 Ni1 163.25(17) . . ?
C1 N1 C2 106.1(3) . . ?
C1 N1 Ni1 126.1(3) . . ?
C2 N1 Ni1 127.6(2) . . ?
C1 N2 C3 107.6(3) . . ?
C1 N2 C4 125.4(3) . . ?
C3 N2 C4 127.0(3) . . ?
C10 N3 C8 107.2(3) 8_455 . ?
C10 N3 C7 126.3(3) 8_455 . ?
C8 N3 C7 126.5(3) . . ?
C10 N4 C9 105.5(3) . . ?
C10 N4 Ni1 125.1(2) . . ?
C9 N4 Ni1 128.5(3) . . ?
N1 C1 N2 110.8(3) . . ?
N1 C1 H1 124.6 . . ?
N2 C1 H1 124.6 . . ?
C3 C2 N1 110.0(3) . . ?
C3 C2 H2 125.0 . . ?
N1 C2 H2 125.0 . . ?
C2 C3 N2 105.5(3) . . ?
C2 C3 H3 127.2 . . ?
N2 C3 H3 127.2 . . ?
C5 C4 N2 127.3(4) . . ?
C5 C4 S1 113.3(3) . . ?
N2 C4 S1 119.4(3) . . ?
C4 C5 C6 112.4(4) . . ?
C4 C5 H5 123.8 . . ?
C6 C5 H5 123.8 . . ?
C7 C6 C5 111.8(4) . . ?
C7 C6 H6 124.1 . . ?
C5 C6 H6 124.1 . . ?
C6 C7 N3 127.1(3) . . ?
C6 C7 S1 112.9(3) . . ?
N3 C7 S1 120.0(3) . . ?
C9 C8 N3 106.5(3) 8_455 . ?
C9 C8 H8 126.7 8_455 . ?
N3 C8 H8 126.7 . . ?
C8 C9 N4 109.8(3) 8_556 . ?
C8 C9 H9 125.1 8_556 . ?
N4 C9 H9 125.1 . . ?
N4 C10 N3 110.9(3) . 8_556 ?
N4 C10 H10 124.5 . . ?
N3 C10 H10 124.5 8_556 . ?

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
O2 S2 O1 Ni1 64.4(6) . . . . ?
O2 S2 O1 Ni1 -57.7(6) 2_656 . . . ?
O1 S2 O1 Ni1 -176.8(6) 2_656 . . . ?
N4 Ni1 O1 S2 -112.7(5) 5_656 . . . ?
N4 Ni1 O1 S2 67.3(5) . . . . ?
O1 Ni1 O1 S2 127(20) 5_656 . . . ?
N1 Ni1 O1 S2 -27.5(5) . . . . ?
N1 Ni1 O1 S2 152.5(5) 5_656 . . . ?
N4 Ni1 N1 C1 -85.4(3) 5_656 . . . ?
N4 Ni1 N1 C1 94.6(3) . . . . ?
O1 Ni1 N1 C1 -172.8(3) . . . . ?
O1 Ni1 N1 C1 7.2(3) 5_656 . . . ?
N1 Ni1 N1 C1 175(33) 5_656 . . . ?
N4 Ni1 N1 C2 89.5(3) 5_656 . . . ?
N4 Ni1 N1 C2 -90.5(3) . . . . ?
O1 Ni1 N1 C2 2.1(3) . . . . ?
O1 Ni1 N1 C2 -177.9(3) 5_656 . . . ?
N1 Ni1 N1 C2 -10(33) 5_656 . . . ?
N4 Ni1 N4 C10 -28(27) 5_656 . . . ?
O1 Ni1 N4 C10 -5.2(3) . . . . ?
O1 Ni1 N4 C10 174.8(3) 5_656 . . . ?
N1 Ni1 N4 C10 87.8(3) . . . . ?
N1 Ni1 N4 C10 -92.2(3) 5_656 . . . ?
N4 Ni1 N4 C9 140(28) 5_656 . . . ?
O1 Ni1 N4 C9 162.1(3) . . . . ?
O1 Ni1 N4 C9 -17.9(3) 5_656 . . . ?
N1 Ni1 N4 C9 -104.9(3) . . . . ?
N1 Ni1 N4 C9 75.1(3) 5_656 . . . ?
C2 N1 C1 N2 0.4(4) . . . . ?
Ni1 N1 C1 N2 176.2(2) . . . . ?
C3 N2 C1 N1 -0.2(4) . . . . ?
C4 N2 C1 N1 177.9(3) . . . . ?
C1 N1 C2 C3 -0.5(5) . . . . ?
Ni1 N1 C2 C3 -176.2(3) . . . . ?
N1 C2 C3 N2 0.4(5) . . . . ?
C1 N2 C3 C2 -0.1(5) . . . . ?
C4 N2 C3 C2 -178.2(4) . . . . ?
C1 N2 C4 C5 -48.3(6) . . . . ?
C3 N2 C4 C5 129.4(5) . . . . ?
C1 N2 C4 S1 130.2(3) . . . . ?
C3 N2 C4 S1 -52.1(5) . . . . ?
C7 S1 C4 C5 1.1(3) . . . . ?
C7 S1 C4 N2 -177.6(3) . . . . ?
N2 C4 C5 C6 176.4(4) . . . . ?
S1 C4 C5 C6 -2.1(5) . . . . ?
C4 C5 C6 C7 2.4(6) . . . . ?
C5 C6 C7 N3 176.0(4) . . . . ?
C5 C6 C7 S1 -1.5(5) . . . . ?
C10 N3 C7 C6 160.2(4) 8_455 . . . ?
C8 N3 C7 C6 -17.7(7) . . . . ?
C10 N3 C7 S1 -22.4(5) 8_455 . . . ?
C8 N3 C7 S1 159.7(4) . . . . ?
C4 S1 C7 C6 0.3(3) . . . . ?
C4 S1 C7 N3 -177.4(3) . . . . ?
C10 N3 C8 C9 1.8(5) 8_455 . . 8_455 ?
C7 N3 C8 C9 -180.0(4) . . . 8_455 ?
C10 N4 C9 C8 0.2(5) . . . 8_556 ?
Ni1 N4 C9 C8 -169.1(3) . . . 8_556 ?
C9 N4 C10 N3 -1.4(4) . . . 8_556 ?
Ni1 N4 C10 N3 168.4(2) . . . 8_556 ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.004 -0.007 -0.003 954 283 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.116
_database_code_depnum_ccdc_archive 'CCDC 908158'
#######################################################################
#
#                 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_11mard
#TrackingRef '11mard.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'coordination Polymer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Cu N8 O4 S3'
_chemical_formula_sum            'C20 H16 Cu N8 O4 S3'
_chemical_formula_weight         592.13

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'
Cu Cu 0.3201 1.2651 '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
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.537(4)
_cell_length_b                   12.938(3)
_cell_length_c                   13.328(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.78(3)
_cell_angle_gamma                90.00
_cell_volume                     3017.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2338
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.56

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9266
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_process_details   ?

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8768
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3271
_reflns_number_gt                2411
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0917P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3271
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1760
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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
Cu1 Cu 0.0000 0.0000 0.0000 0.0195(2) Uani 1 2 d S . .
S1 S 0.23060(5) 0.31566(8) 0.27952(7) 0.0295(3) Uani 1 1 d . . .
S2 S 0.0000 -0.13138(10) 0.2500 0.0228(3) Uani 1 2 d S . .
O1 O -0.00065(14) -0.06580(19) 0.16061(19) 0.0279(6) Uani 1 1 d . . .
O2 O -0.06973(19) -0.1951(2) 0.2453(2) 0.0497(9) Uani 1 1 d . . .
N1 N 0.04939(16) 0.1303(2) 0.0626(2) 0.0249(7) Uani 1 1 d . . .
N2 N 0.10612(16) 0.2365(2) 0.1714(2) 0.0254(7) Uani 1 1 d . . .
N3 N -0.10662(16) 0.0521(2) 0.0123(2) 0.0234(7) Uani 1 1 d . . .
N4 N -0.22137(16) 0.1092(2) -0.0363(2) 0.0236(7) Uani 1 1 d . . .
C1 C 0.07282(19) 0.1432(3) 0.1572(3) 0.0234(8) Uani 1 1 d . . .
H1 H 0.0672 0.0947 0.2077 0.028 Uiso 1 1 calc R . .
C2 C 0.0695(2) 0.2176(3) 0.0128(3) 0.0331(9) Uani 1 1 d . . .
H2 H 0.0611 0.2289 -0.0559 0.040 Uiso 1 1 calc R . .
C3 C 0.1034(2) 0.2845(3) 0.0787(3) 0.0378(10) Uani 1 1 d . . .
H3 H 0.1215 0.3501 0.0647 0.045 Uiso 1 1 calc R . .
C4 C 0.1358(2) 0.2785(3) 0.2645(3) 0.0249(8) Uani 1 1 d . . .
C5 C 0.0990(2) 0.2889(3) 0.3488(3) 0.0296(9) Uani 1 1 d . . .
H5 H 0.0478 0.2723 0.3534 0.036 Uiso 1 1 calc R . .
C6 C 0.1468(2) 0.3280(3) 0.4308(3) 0.0282(9) Uani 1 1 d . . .
H6 H 0.1309 0.3396 0.4950 0.034 Uiso 1 1 calc R . .
C7 C 0.2179(2) 0.3459(3) 0.4030(3) 0.0232(8) Uani 1 1 d . . .
C8 C -0.14817(19) 0.1019(3) -0.0602(3) 0.0200(7) Uani 1 1 d . . .
H8 H -0.1292 0.1279 -0.1187 0.024 Uiso 1 1 calc R . .
C9 C -0.1565(2) 0.0269(3) 0.0846(3) 0.0296(9) Uani 1 1 d . . .
H9 H -0.1436 -0.0094 0.1435 0.036 Uiso 1 1 calc R . .
C10 C -0.2276(2) 0.0635(3) 0.0562(3) 0.0328(10) Uani 1 1 d . . .
H10 H -0.2713 0.0586 0.0919 0.039 Uiso 1 1 calc R . .


_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
Cu1 N3 2.005(3) 5 ?
Cu1 N3 2.005(3) . ?
Cu1 N1 2.047(3) 5 ?
Cu1 N1 2.048(3) . ?
Cu1 O1 2.304(2) . ?
Cu1 O1 2.304(2) 5 ?
S1 C7 1.720(4) . ?
S1 C4 1.729(4) . ?
S2 O1 1.462(2) 2 ?
S2 O1 1.462(2) . ?
S2 O2 1.473(3) . ?
S2 O2 1.473(3) 2 ?
N1 C1 1.311(5) . ?
N1 C2 1.369(5) . ?
N2 C1 1.349(5) . ?
N2 C3 1.381(5) . ?
N2 C4 1.421(4) . ?
N3 C8 1.336(4) . ?
N3 C9 1.383(5) . ?
N4 C8 1.346(4) . ?
N4 C10 1.378(5) . ?
N4 C7 1.419(4) 8_455 ?
C1 H1 0.9300 . ?
C2 C3 1.343(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.339(5) . ?
C5 C6 1.425(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.343(5) . ?
C6 H6 0.9300 . ?
C7 N4 1.419(4) 8_556 ?
C8 H8 0.9300 . ?
C9 C10 1.364(5) . ?
C9 H9 0.9300 . ?
C10 H10 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
N3 Cu1 N3 180.0 5 . ?
N3 Cu1 N1 93.52(12) 5 5 ?
N3 Cu1 N1 86.48(12) . 5 ?
N3 Cu1 N1 86.47(12) 5 . ?
N3 Cu1 N1 93.52(12) . . ?
N1 Cu1 N1 180.00(9) 5 . ?
N3 Cu1 O1 90.77(11) 5 . ?
N3 Cu1 O1 89.23(11) . . ?
N1 Cu1 O1 92.67(11) 5 . ?
N1 Cu1 O1 87.33(11) . . ?
N3 Cu1 O1 89.23(11) 5 5 ?
N3 Cu1 O1 90.77(11) . 5 ?
N1 Cu1 O1 87.33(11) 5 5 ?
N1 Cu1 O1 92.67(11) . 5 ?
O1 Cu1 O1 180.0 . 5 ?
C7 S1 C4 89.40(17) . . ?
O1 S2 O1 109.1(2) 2 . ?
O1 S2 O2 108.73(16) 2 . ?
O1 S2 O2 109.18(16) . . ?
O1 S2 O2 109.18(16) 2 2 ?
O1 S2 O2 108.73(16) . 2 ?
O2 S2 O2 111.9(3) . 2 ?
S2 O1 Cu1 166.19(17) . . ?
C1 N1 C2 106.6(3) . . ?
C1 N1 Cu1 126.5(3) . . ?
C2 N1 Cu1 126.7(3) . . ?
C1 N2 C3 106.7(3) . . ?
C1 N2 C4 126.5(3) . . ?
C3 N2 C4 126.7(3) . . ?
C8 N3 C9 106.1(3) . . ?
C8 N3 Cu1 124.8(2) . . ?
C9 N3 Cu1 127.9(3) . . ?
C8 N4 C10 108.3(3) . . ?
C8 N4 C7 125.8(3) . 8_455 ?
C10 N4 C7 125.8(3) . 8_455 ?
N1 C1 N2 110.8(3) . . ?
N1 C1 H1 124.6 . . ?
N2 C1 H1 124.6 . . ?
C3 C2 N1 109.4(3) . . ?
C3 C2 H2 125.3 . . ?
N1 C2 H2 125.3 . . ?
C2 C3 N2 106.4(3) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C5 C4 N2 127.0(3) . . ?
C5 C4 S1 112.8(3) . . ?
N2 C4 S1 120.1(3) . . ?
C4 C5 C6 112.8(3) . . ?
C4 C5 H5 123.6 . . ?
C6 C5 H5 123.6 . . ?
C7 C6 C5 111.0(3) . . ?
C7 C6 H6 124.5 . . ?
C5 C6 H6 124.5 . . ?
C6 C7 N4 126.0(3) . 8_556 ?
C6 C7 S1 114.0(3) . . ?
N4 C7 S1 119.9(3) 8_556 . ?
N3 C8 N4 110.2(3) . . ?
N3 C8 H8 124.9 . . ?
N4 C8 H8 124.9 . . ?
C10 C9 N3 109.5(3) . . ?
C10 C9 H9 125.3 . . ?
N3 C9 H9 125.3 . . ?
C9 C10 N4 105.8(3) . . ?
C9 C10 H10 127.1 . . ?
N4 C10 H10 127.1 . . ?

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
O1 S2 O1 Cu1 176.7(7) 2 . . . ?
O2 S2 O1 Cu1 -64.7(7) . . . . ?
O2 S2 O1 Cu1 57.7(7) 2 . . . ?
N3 Cu1 O1 S2 -65.5(6) 5 . . . ?
N3 Cu1 O1 S2 114.5(6) . . . . ?
N1 Cu1 O1 S2 28.0(6) 5 . . . ?
N1 Cu1 O1 S2 -152.0(6) . . . . ?
O1 Cu1 O1 S2 -102.9(17) 5 . . . ?
N3 Cu1 N1 C1 -84.5(3) 5 . . . ?
N3 Cu1 N1 C1 95.5(3) . . . . ?
N1 Cu1 N1 C1 -132(13) 5 . . . ?
O1 Cu1 N1 C1 6.4(3) . . . . ?
O1 Cu1 N1 C1 -173.6(3) 5 . . . ?
N3 Cu1 N1 C2 90.2(3) 5 . . . ?
N3 Cu1 N1 C2 -89.8(3) . . . . ?
N1 Cu1 N1 C2 43(13) 5 . . . ?
O1 Cu1 N1 C2 -178.8(3) . . . . ?
O1 Cu1 N1 C2 1.2(3) 5 . . . ?
N3 Cu1 N3 C8 97.3(4) 5 . . . ?
N1 Cu1 N3 C8 -85.9(3) 5 . . . ?
N1 Cu1 N3 C8 94.1(3) . . . . ?
O1 Cu1 N3 C8 -178.6(3) . . . . ?
O1 Cu1 N3 C8 1.4(3) 5 . . . ?
N3 Cu1 N3 C9 -97.3(5) 5 . . . ?
N1 Cu1 N3 C9 79.6(3) 5 . . . ?
N1 Cu1 N3 C9 -100.4(3) . . . . ?
O1 Cu1 N3 C9 -13.2(3) . . . . ?
O1 Cu1 N3 C9 166.8(3) 5 . . . ?
C2 N1 C1 N2 1.2(4) . . . . ?
Cu1 N1 C1 N2 176.8(2) . . . . ?
C3 N2 C1 N1 -0.3(4) . . . . ?
C4 N2 C1 N1 177.7(3) . . . . ?
C1 N1 C2 C3 -1.7(5) . . . . ?
Cu1 N1 C2 C3 -177.2(3) . . . . ?
N1 C2 C3 N2 1.4(5) . . . . ?
C1 N2 C3 C2 -0.7(4) . . . . ?
C4 N2 C3 C2 -178.7(3) . . . . ?
C1 N2 C4 C5 -53.8(6) . . . . ?
C3 N2 C4 C5 123.8(5) . . . . ?
C1 N2 C4 S1 122.2(4) . . . . ?
C3 N2 C4 S1 -60.1(5) . . . . ?
C7 S1 C4 C5 -0.3(3) . . . . ?
C7 S1 C4 N2 -176.9(3) . . . . ?
N2 C4 C5 C6 176.3(3) . . . . ?
S1 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C5 C6 C7 N4 175.9(3) . . . 8_556 ?
C5 C6 C7 S1 -0.7(4) . . . . ?
C4 S1 C7 C6 0.6(3) . . . . ?
C4 S1 C7 N4 -176.2(3) . . . 8_556 ?
C9 N3 C8 N4 0.2(4) . . . . ?
Cu1 N3 C8 N4 168.3(2) . . . . ?
C10 N4 C8 N3 0.9(4) . . . . ?
C7 N4 C8 N3 -177.8(3) 8_455 . . . ?
C8 N3 C9 C10 -1.2(5) . . . . ?
Cu1 N3 C9 C10 -168.8(3) . . . . ?
N3 C9 C10 N4 1.7(5) . . . . ?
C8 N4 C10 C9 -1.6(4) . . . . ?
C7 N4 C10 C9 177.1(3) 8_455 . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.468 0.005 -0.026 911 259 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.124


_database_code_depnum_ccdc_archive 'CCDC 911465'
